nwout file for Id=76331 bylaska@archive.emsl.pnl.gov:chemdb2/60/0/nwchemarrows.out-532315-2022-10-24-13:37:3 argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS scratch_dir /home/bylaska/Projects/Work/RUNARROWS ######################### START NWCHEM INPUT DECK - NWJOB 169853 ######################## # # NWChemJobId: 635078f511a6425d3b2e67e8 # # NWChem Input Generation (tnt_submit5) - The current time is Wed Oct 19 15:23:28 2022 # - adding tag osmiles:Oc1n[nH]c(=O)[nH]1:osmiles to input deck. # # - pubchem_synonyms = ['Urazole', '1,2,4-Triazolidine-3,5-dione', '3232-84-6', 'Urazol', 'Urazole bicarbamide', 'Bicarbamimide', 's-Triazole-2,5-diol', 's-Triazole-3,5-diol', '3,5-Dihydroxy-1,2,4-triazole', 'UNII-U4VGB8C36D', 'NSC 1892', 'NSC 15394', 'U # # - queue_number = 169853 # - mformula = C2H3N3O2 # - name = O=c1nc(O)[nH][nH]1 # - smiles = Oc1n[nH]c(=O)[nH]1 # - csmiles = Oc1n[nH]c(=O)[nH]1 # - InChI = InChI=1S/C2H3N3O2/c6-1-3-2(7)5-4-1/h(H3,3,4,5,6,7) # - InChIKey = UDATXMIGEVPXTR-UHFFFAOYSA-N # - pubchem_cid = 72916 # - pubchem_smiles = C1(=O)NC(=O)NN1 # - pubchem_iupac = 1,2,4-triazolidine-3,5-dione # - pubchem_synonym0 = Urazole # - theory = dft # - pspw4 = False # - paw = False # - xc = m06-2x # - basis = default # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = m06-2x # - basis_property = default # - basisHZ_property = default # - type = ovcb # - solvation_type = COSMO # - charge = 0 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # H # # # # # | # | # | # | # # # # N # # / # O _/ \_ O # ___ _/ \_ # __ \_____ _/ \_ __ # \___ \___/ \_ _____/ # \___ / \___/ \_ # \_| \ \_ # \ / | \ # | | / \ # \ / | H # | | / # \ | | # | | # # # # N _______ N # # # # / # _/ # / # / # # # H # # # # # title "swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1" #machinejob:Shirky #vtag= osmiles:Oc1n[nH]c(=O)[nH]1:osmiles echo start dft-m06-2x-169853 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym C -0.063315 -1.045360 0.010324 O -0.485310 -2.319518 -0.048654 N -0.914507 0.034931 0.021676 C -0.131597 1.206561 -0.006424 O -0.511440 2.356971 -0.032697 N 1.134095 0.684086 0.006010 N 1.177016 -0.706388 0.024955 H -1.299809 -2.431415 0.452720 H -1.903575 0.039753 -0.152861 H 1.984786 1.214960 0.000585 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 direct noio grid nodisk mult 1 xc m06-2x iterations 5001 end driver; default; maxiter 50; clear; end task dft optimize ignore task dft freq numerical unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.096000 1.576000 2.126000 2.096000 1.576000 2.126000 2.126000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-m06-2x-169853.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 26 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-m06-2x-169853.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 27 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 169853 ######################## ================================================================================ 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 = arrow6 program = /home/bylaska/bin/nwchem date = Mon Oct 24 11:22:07 2022 compiled = Sat_Jan_20_22:21:11_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-m06-2x-169853. data base = /home/bylaska/Projects/Work/RUNARROWS/dft-m06-2x-169853.db status = startup nproc = 32 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS 0 scratch = /home/bylaska/Projects/Work/RUNARROWS NWChem Input Module ------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 ---------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) ------ auto-z ------ no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.05204881 -1.04879329 0.00952548 2 O 8.0000 -0.47404381 -2.32295129 -0.04945252 3 N 7.0000 -0.90324081 0.03149771 0.02087748 4 C 6.0000 -0.12033081 1.20312771 -0.00722252 5 O 8.0000 -0.50017381 2.35353771 -0.03349552 6 N 7.0000 1.14536119 0.68065271 0.00521148 7 N 7.0000 1.18828219 -0.70982129 0.02415648 8 H 1.0000 -1.28854281 -2.43484829 0.45192148 9 H 1.0000 -1.89230881 0.03631971 -0.15365952 10 H 1.0000 1.99605219 1.21152671 -0.00021352 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 301.2767724771 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.0000000000 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.34352 2 Stretch 1 3 1.37539 3 Stretch 1 7 1.28590 4 Stretch 2 8 0.96297 5 Stretch 3 4 1.40942 6 Stretch 3 9 1.00436 7 Stretch 4 5 1.21178 8 Stretch 4 6 1.36935 9 Stretch 6 7 1.39127 10 Stretch 6 10 1.00276 11 Bend 1 2 8 110.67191 12 Bend 1 3 4 107.99841 13 Bend 1 3 9 127.71892 14 Bend 1 7 6 103.50587 15 Bend 2 1 3 123.42691 16 Bend 2 1 7 123.60502 17 Bend 3 1 7 112.94213 18 Bend 3 4 5 127.98805 19 Bend 3 4 6 101.30769 20 Bend 4 3 9 122.65445 21 Bend 4 6 7 114.20309 22 Bend 4 6 10 125.59728 23 Bend 5 4 6 130.70421 24 Bend 7 6 10 120.19950 25 Torsion 1 3 4 5 178.44720 26 Torsion 1 3 4 6 -1.62772 27 Torsion 1 7 6 4 0.63823 28 Torsion 1 7 6 10 -179.23748 29 Torsion 2 1 3 4 -175.94245 30 Torsion 2 1 3 9 -10.36380 31 Torsion 2 1 7 6 176.45320 32 Torsion 3 1 2 8 -36.09626 33 Torsion 3 1 7 6 -1.74862 34 Torsion 3 4 6 7 0.64754 35 Torsion 3 4 6 10 -179.48457 36 Torsion 4 3 1 7 2.26306 37 Torsion 5 4 3 9 11.97922 38 Torsion 5 4 6 7 -179.43035 39 Torsion 5 4 6 10 0.43754 40 Torsion 6 4 3 9 -168.09570 41 Torsion 7 1 2 8 145.88795 42 Torsion 7 1 3 9 167.84172 XYZ format geometry ------------------- 10 geometry C -0.05204881 -1.04879329 0.00952548 O -0.47404381 -2.32295129 -0.04945252 N -0.90324081 0.03149771 0.02087748 C -0.12033081 1.20312771 -0.00722252 O -0.50017381 2.35353771 -0.03349552 N 1.14536119 0.68065271 0.00521148 N 1.18828219 -0.70982129 0.02415648 H -1.28854281 -2.43484829 0.45192148 H -1.89230881 0.03631971 -0.15365952 H 1.99605219 1.21152671 -0.00021352 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 O | 1 C | 2.53888 | 1.34352 3 N | 1 C | 2.59910 | 1.37539 4 C | 3 N | 2.66341 | 1.40942 5 O | 4 C | 2.28993 | 1.21178 6 N | 4 C | 2.58769 | 1.36935 7 N | 1 C | 2.43000 | 1.28590 7 N | 6 N | 2.62911 | 1.39127 8 H | 2 O | 1.81974 | 0.96297 9 H | 3 N | 1.89797 | 1.00436 10 H | 6 N | 1.89495 | 1.00276 ------------------------------------------------------------------------------ number of included internuclear distances: 10 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 O | 1 C | 3 N | 123.43 2 O | 1 C | 7 N | 123.61 3 N | 1 C | 7 N | 112.94 1 C | 2 O | 8 H | 110.67 1 C | 3 N | 4 C | 108.00 1 C | 3 N | 9 H | 127.72 4 C | 3 N | 9 H | 122.65 3 N | 4 C | 5 O | 127.99 3 N | 4 C | 6 N | 101.31 5 O | 4 C | 6 N | 130.70 4 C | 6 N | 7 N | 114.20 4 C | 6 N | 10 H | 125.60 7 N | 6 N | 10 H | 120.20 1 C | 7 N | 6 N | 103.51 ------------------------------------------------------------------------------ number of included internuclear angles: 14 ============================================================================== library name resolved from: .nwchemrc library file name is: 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 Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 no constraints, skipping 0.0000000000000000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 maximum number of steps (nptopt) = 50 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = autoz ------------------- Energy Minimization ------------------- Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Variables with the same non-blank name are constrained to be equal Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.05204881 -1.04879329 0.00952548 2 O 8.0000 -0.47404381 -2.32295129 -0.04945252 3 N 7.0000 -0.90324081 0.03149771 0.02087748 4 C 6.0000 -0.12033081 1.20312771 -0.00722252 5 O 8.0000 -0.50017381 2.35353771 -0.03349552 6 N 7.0000 1.14536119 0.68065271 0.00521148 7 N 7.0000 1.18828219 -0.70982129 0.02415648 8 H 1.0000 -1.28854281 -2.43484829 0.45192148 9 H 1.0000 -1.89230881 0.03631971 -0.15365952 10 H 1.0000 1.99605219 1.21152671 -0.00021352 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 301.2767724771 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -389.31716573 Non-variational initial energy ------------------------------ Total energy = -393.375009 1-e energy = -1128.464352 2-e energy = 433.812570 HOMO = -0.246482 LUMO = 0.024441 Time after variat. SCF: 3.3 Time prior to 1st pass: 3.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.5093545634 -6.94D+02 7.08D-03 2.26D+00 11.4 d= 0,ls=0.0,diis 2 -392.3882483071 1.21D-01 4.27D-03 3.45D+00 18.1 d= 0,ls=0.0,diis 3 -392.6881486804 -3.00D-01 8.78D-04 1.46D-01 24.5 d= 0,ls=0.0,diis 4 -392.6993998104 -1.13D-02 2.69D-04 1.58D-02 31.8 d= 0,ls=0.0,diis 5 -392.7003601702 -9.60D-04 2.56D-04 1.07D-03 38.8 Resetting Diis d= 0,ls=0.0,diis 6 -392.7004642969 -1.04D-04 1.07D-04 1.54D-04 45.7 d= 0,ls=0.0,diis 7 -392.7004809753 -1.67D-05 3.82D-05 2.94D-05 53.0 d= 0,ls=0.0,diis 8 -392.7004788320 2.14D-06 1.52D-05 5.41D-05 59.8 d= 0,ls=0.0,diis 9 -392.7004844864 -5.65D-06 3.62D-06 5.56D-07 66.6 d= 0,ls=0.0,diis 10 -392.7004845754 -8.90D-08 1.90D-06 1.25D-07 73.4 Total DFT energy = -392.700484575389 One electron energy = -1131.635851545536 Coulomb energy = 487.451386822094 Exchange-Corr. energy = -49.792792329047 Nuclear repulsion energy = 301.276772477099 Numeric. integr. density = 51.999998308050 Total iterative time = 69.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970383D+01 MO Center= -4.7D-01, -2.3D+00, -4.9D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553968 2 O s 31 0.464513 2 O s Vector 2 Occ=2.000000D+00 E=-1.960609D+01 MO Center= -5.0D-01, 2.4D+00, -3.3D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553956 5 O s 118 0.464631 5 O s 126 0.028702 5 O s Vector 3 Occ=2.000000D+00 E=-1.482631D+01 MO Center= 1.1D+00, 6.8D-01, 5.2D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560354 6 N s 147 0.458808 6 N s 155 0.039108 6 N s Vector 4 Occ=2.000000D+00 E=-1.482396D+01 MO Center= -9.0D-01, 3.1D-02, 2.1D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560343 3 N s 60 0.458807 3 N s 68 0.038215 3 N s Vector 5 Occ=2.000000D+00 E=-1.479500D+01 MO Center= 1.2D+00, -7.1D-01, 2.4D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560371 7 N s 176 0.458780 7 N s 184 0.041202 7 N s 188 -0.030613 7 N s Vector 6 Occ=2.000000D+00 E=-1.069672D+01 MO Center= -5.2D-02, -1.0D+00, 9.5D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566498 1 C s 2 0.453231 1 C s 10 0.067545 1 C s 6 0.027967 1 C s Vector 7 Occ=2.000000D+00 E=-1.069512D+01 MO Center= -1.2D-01, 1.2D+00, -7.2D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566509 4 C s 89 0.453282 4 C s 97 0.068484 4 C s 93 0.026587 4 C s Vector 8 Occ=2.000000D+00 E=-1.254935D+00 MO Center= -2.7D-01, -1.4D+00, 1.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.399093 2 O s 39 0.247766 2 O s 6 0.208096 1 C s 64 0.159588 3 N s 180 0.142780 7 N s 31 -0.136351 2 O s 151 0.133454 6 N s 93 0.099499 4 C s 10 0.095002 1 C s 30 -0.087709 2 O s Vector 9 Occ=2.000000D+00 E=-1.207675D+00 MO Center= -7.4D-02, 8.0D-02, 6.0D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.282624 2 O s 122 -0.227850 5 O s 151 -0.227009 6 N s 39 0.206490 2 O s 93 -0.207447 4 C s 126 -0.174794 5 O s 64 -0.156750 3 N s 180 -0.126919 7 N s 97 -0.097950 4 C s 31 -0.096651 2 O s Vector 10 Occ=2.000000D+00 E=-1.147125D+00 MO Center= -4.2D-02, 1.1D+00, -9.9D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.394903 5 O s 126 0.263309 5 O s 180 -0.201711 7 N s 151 -0.168792 6 N s 118 -0.135828 5 O s 35 0.123698 2 O s 93 0.112836 4 C s 95 0.109419 4 C py 91 0.092285 4 C py 6 -0.090180 1 C s Vector 11 Occ=2.000000D+00 E=-1.046482D+00 MO Center= -2.5D-01, 7.7D-02, -4.5D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.423782 3 N s 151 -0.233624 6 N s 68 0.177373 3 N s 180 -0.171994 7 N s 60 -0.145239 3 N s 155 -0.127292 6 N s 59 -0.093565 3 N s 184 -0.084286 7 N s 147 0.082388 6 N s 7 -0.077644 1 C px Vector 12 Occ=2.000000D+00 E=-9.437900D-01 MO Center= 6.2D-01, -1.9D-02, 1.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.298616 6 N s 180 -0.292547 7 N s 6 -0.221747 1 C s 155 0.147025 6 N s 122 -0.137203 5 O s 93 0.135061 4 C s 184 -0.130617 7 N s 147 -0.100865 6 N s 176 0.098452 7 N s 7 -0.096487 1 C px Vector 13 Occ=2.000000D+00 E=-7.663487D-01 MO Center= 1.4D-01, 3.6D-01, -1.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.272878 4 C s 152 -0.200361 6 N px 65 0.166966 3 N px 215 -0.147454 9 H s 148 -0.137369 6 N px 225 -0.134145 10 H s 61 0.116465 3 N px 64 -0.110564 3 N s 214 -0.106063 9 H s 68 -0.102139 3 N s Vector 14 Occ=2.000000D+00 E=-7.497953D-01 MO Center= -1.9D-01, -9.4D-01, 2.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.270140 1 C s 37 0.176646 2 O py 180 -0.173782 7 N s 66 -0.140175 3 N py 36 0.137112 2 O px 153 0.135092 6 N py 205 -0.121019 8 H s 33 0.119211 2 O py 41 0.118229 2 O py 94 0.102965 4 C px Vector 15 Occ=2.000000D+00 E=-6.992497D-01 MO Center= -5.4D-01, -6.6D-01, 1.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.200304 3 N py 8 -0.181738 1 C py 36 0.176591 2 O px 65 -0.132974 3 N px 62 0.131763 3 N py 93 0.132072 4 C s 4 -0.120652 1 C py 32 0.119408 2 O px 7 0.116785 1 C px 70 0.116434 3 N py Vector 16 Occ=2.000000D+00 E=-6.142648D-01 MO Center= -1.2D-02, -2.3D-01, 1.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 -0.167371 6 N py 65 0.165110 3 N px 182 0.148152 7 N py 94 -0.144700 4 C px 215 -0.136952 9 H s 7 -0.133637 1 C px 181 0.111897 7 N px 61 0.111132 3 N px 149 -0.109183 6 N py 38 -0.106869 2 O pz Vector 17 Occ=2.000000D+00 E=-6.006188D-01 MO Center= 1.5D-01, 1.0D-01, 1.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.162694 6 N px 9 0.137803 1 C pz 67 0.135261 3 N pz 225 0.135409 10 H s 94 -0.125526 4 C px 38 0.119901 2 O pz 215 -0.113461 9 H s 65 0.111128 3 N px 148 0.110300 6 N px 71 0.105188 3 N pz Vector 18 Occ=2.000000D+00 E=-5.823196D-01 MO Center= 4.2D-01, -6.1D-02, -1.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.161671 10 H s 152 0.156518 6 N px 153 0.140514 6 N py 37 -0.136062 2 O py 8 0.115333 1 C py 182 -0.113684 7 N py 65 0.112855 3 N px 224 0.107804 10 H s 148 0.106002 6 N px 154 -0.104059 6 N pz Vector 19 Occ=2.000000D+00 E=-5.440225D-01 MO Center= -3.5D-01, 1.9D-01, -4.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.236018 5 O s 124 0.217974 5 O py 39 0.186707 2 O s 93 -0.184536 4 C s 122 0.183997 5 O s 37 -0.175779 2 O py 120 0.153347 5 O py 41 -0.141641 2 O py 128 0.139203 5 O py 35 0.135025 2 O s Vector 20 Occ=2.000000D+00 E=-5.227820D-01 MO Center= -3.8D-01, 4.2D-01, -8.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.211697 2 O pz 124 0.197669 5 O py 126 0.195901 5 O s 42 0.171027 2 O pz 95 -0.161247 4 C py 122 0.157755 5 O s 34 0.142654 2 O pz 120 0.140298 5 O py 39 -0.129256 2 O s 128 0.128229 5 O py Vector 21 Occ=2.000000D+00 E=-4.869517D-01 MO Center= -3.0D-01, -9.9D-01, 2.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.248413 2 O px 40 0.205557 2 O px 32 0.167976 2 O px 37 -0.162148 2 O py 41 -0.152363 2 O py 38 0.143725 2 O pz 42 0.137769 2 O pz 96 -0.114710 4 C pz 125 -0.112526 5 O pz 33 -0.110261 2 O py Vector 22 Occ=2.000000D+00 E=-4.307078D-01 MO Center= 2.4D-01, 3.5D-01, -8.5D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.230692 5 O pz 183 -0.216508 7 N pz 129 0.196247 5 O pz 154 -0.175395 6 N pz 187 -0.176149 7 N pz 38 0.154086 2 O pz 121 0.154478 5 O pz 158 -0.148278 6 N pz 179 -0.139997 7 N pz 42 0.137154 2 O pz Vector 23 Occ=2.000000D+00 E=-4.231677D-01 MO Center= 8.9D-01, -1.6D-01, 7.6D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.270323 7 N px 180 0.253795 7 N s 185 0.230501 7 N px 184 0.217832 7 N s 177 0.189195 7 N px 123 0.140086 5 O px 182 -0.140680 7 N py 6 -0.136749 1 C s 151 -0.125319 6 N s 127 0.119544 5 O px Vector 24 Occ=2.000000D+00 E=-3.990948D-01 MO Center= -3.5D-01, 4.7D-03, 2.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.319443 3 N pz 71 0.292645 3 N pz 63 0.206340 3 N pz 154 -0.188416 6 N pz 158 -0.171212 6 N pz 38 -0.152579 2 O pz 42 -0.136050 2 O pz 150 -0.120933 6 N pz 125 -0.120146 5 O pz 129 -0.103937 5 O pz Vector 25 Occ=2.000000D+00 E=-3.575052D-01 MO Center= -1.5D-01, 1.5D+00, -1.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.349375 5 O px 127 0.317983 5 O px 119 0.236840 5 O px 184 -0.173755 7 N s 66 0.136599 3 N py 112 0.130043 4 C dxy 159 -0.129863 6 N s 181 -0.112876 7 N px 124 0.105054 5 O py 182 0.101229 7 N py Vector 26 Occ=2.000000D+00 E=-2.942142D-01 MO Center= 3.7D-01, 3.0D-01, 4.1D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 -0.242362 6 N pz 154 -0.235782 6 N pz 183 0.225115 7 N pz 125 0.220343 5 O pz 187 0.218625 7 N pz 129 0.205028 5 O pz 9 0.178881 1 C pz 13 0.163057 1 C pz 150 -0.153780 6 N pz 121 0.148051 5 O pz Vector 27 Occ=0.000000D+00 E=-2.554544D-02 MO Center= -2.3D+00, -1.9D+00, 4.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.388590 8 H s 188 -1.184912 7 N s 217 1.116424 9 H s 101 -0.698816 4 C s 16 0.675036 1 C py 15 0.518379 1 C px 206 0.352677 8 H s 73 0.294039 3 N px 72 -0.286280 3 N s 103 0.268409 4 C py Vector 28 Occ=0.000000D+00 E= 6.497820D-03 MO Center= 1.2D+00, 8.0D-01, -6.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.981753 10 H s 188 -1.419949 7 N s 207 -1.183491 8 H s 14 1.087277 1 C s 72 -1.017349 3 N s 160 -1.014281 6 N px 217 0.957649 9 H s 161 -0.820429 6 N py 226 0.709180 10 H s 101 -0.567020 4 C s Vector 29 Occ=0.000000D+00 E= 1.418762D-02 MO Center= -8.6D-01, -2.0D-01, 7.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.708630 9 H s 227 -1.611261 10 H s 73 1.550754 3 N px 14 -1.493972 1 C s 207 -1.272662 8 H s 188 1.257448 7 N s 160 1.177180 6 N px 216 0.824590 9 H s 10 -0.761036 1 C s 102 0.682727 4 C px Vector 30 Occ=0.000000D+00 E= 3.963148D-02 MO Center= -3.8D-01, -4.7D-01, 2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.241841 1 C s 16 1.951983 1 C py 17 1.454626 1 C pz 72 -1.261938 3 N s 73 -1.006287 3 N px 101 -0.928599 4 C s 104 0.911593 4 C pz 103 0.894651 4 C py 97 0.844531 4 C s 159 0.760923 6 N s Vector 31 Occ=0.000000D+00 E= 4.465127D-02 MO Center= 2.5D-01, -5.1D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.256461 1 C s 101 4.857624 4 C s 72 -2.914059 3 N s 188 -2.086352 7 N s 159 -1.992197 6 N s 10 1.853877 1 C s 227 -1.457457 10 H s 97 1.248598 4 C s 130 -1.168006 5 O s 43 -1.144431 2 O s Vector 32 Occ=0.000000D+00 E= 5.930026D-02 MO Center= 5.6D-01, 4.1D-01, -3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -2.166124 1 C py 15 2.119198 1 C px 130 2.060203 5 O s 103 -1.978850 4 C py 14 -1.764473 1 C s 101 -1.627817 4 C s 72 1.596828 3 N s 217 1.540821 9 H s 188 -1.413011 7 N s 97 -1.286670 4 C s Vector 33 Occ=0.000000D+00 E= 6.350577D-02 MO Center= 3.8D-01, -6.2D-01, 1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.149568 1 C px 72 1.288157 3 N s 188 -1.277685 7 N s 14 -1.121975 1 C s 101 -0.911571 4 C s 102 -0.893628 4 C px 217 0.865822 9 H s 190 0.738891 7 N py 16 -0.644552 1 C py 13 -0.620908 1 C pz Vector 34 Occ=0.000000D+00 E= 6.593248D-02 MO Center= -1.1D+00, -3.9D-01, 1.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.175982 3 N s 14 -4.033553 1 C s 15 4.011412 1 C px 130 -2.339742 5 O s 207 2.085807 8 H s 103 2.072582 4 C py 102 -1.723265 4 C px 73 1.355327 3 N px 10 -1.303333 1 C s 43 1.278882 2 O s Vector 35 Occ=0.000000D+00 E= 7.930799D-02 MO Center= -1.5D-01, 5.8D-01, 6.1D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.331393 1 C py 17 1.323181 1 C pz 72 -1.302244 3 N s 43 1.038331 2 O s 159 -0.944782 6 N s 104 -0.913042 4 C pz 160 0.688908 6 N px 100 0.682822 4 C pz 14 0.663464 1 C s 216 0.576550 9 H s Vector 36 Occ=0.000000D+00 E= 8.246171D-02 MO Center= -3.2D-01, 5.9D-01, -8.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.271278 4 C s 16 -2.596902 1 C py 188 2.238234 7 N s 104 2.210900 4 C pz 159 -2.171224 6 N s 14 -2.095460 1 C s 102 1.842898 4 C px 15 -1.400292 1 C px 17 -1.133148 1 C pz 43 -0.957085 2 O s Vector 37 Occ=0.000000D+00 E= 9.222293D-02 MO Center= -5.6D-01, -6.7D-01, 3.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.429313 1 C s 101 -4.805304 4 C s 159 4.677487 6 N s 207 -3.528427 8 H s 103 3.426390 4 C py 43 -3.281525 2 O s 16 -3.254770 1 C py 72 2.547115 3 N s 160 -2.547291 6 N px 15 -2.210371 1 C px Vector 38 Occ=0.000000D+00 E= 1.038186D-01 MO Center= -4.7D-01, 9.5D-01, 2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 7.249230 4 C px 159 -7.230400 6 N s 72 5.500700 3 N s 217 3.964648 9 H s 14 -3.184849 1 C s 15 2.871879 1 C px 227 -2.716621 10 H s 101 2.376281 4 C s 43 1.470182 2 O s 161 -1.008169 6 N py Vector 39 Occ=0.000000D+00 E= 1.140759D-01 MO Center= 4.3D-01, -1.4D-01, -3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.821823 4 C s 14 -17.901575 1 C s 188 17.912550 7 N s 159 -14.336320 6 N s 16 -10.361404 1 C py 103 -8.486817 4 C py 161 4.397973 6 N py 190 3.900692 7 N py 15 -2.321637 1 C px 189 -2.329295 7 N px Vector 40 Occ=0.000000D+00 E= 1.271541D-01 MO Center= -6.4D-01, -4.3D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.596605 4 C s 14 -7.640227 1 C s 73 -4.240928 3 N px 15 2.648351 1 C px 74 -2.593907 3 N py 97 2.593669 4 C s 103 -2.448925 4 C py 10 1.881016 1 C s 217 -1.734485 9 H s 159 -1.602536 6 N s Vector 41 Occ=0.000000D+00 E= 1.384483D-01 MO Center= 2.4D-01, -1.9D-02, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.428929 1 C s 101 -6.256958 4 C s 188 5.683502 7 N s 159 -4.796177 6 N s 161 3.526509 6 N py 190 2.480925 7 N py 74 2.402475 3 N py 103 1.220899 4 C py 15 -1.105717 1 C px 184 1.098058 7 N s Vector 42 Occ=0.000000D+00 E= 1.422286D-01 MO Center= -1.1D+00, 2.1D-01, -6.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.650522 1 C s 101 -9.285203 4 C s 16 5.178725 1 C py 103 3.831598 4 C py 159 3.796611 6 N s 217 -3.647338 9 H s 73 -3.324208 3 N px 10 2.341869 1 C s 188 -2.343931 7 N s 74 1.947141 3 N py Vector 43 Occ=0.000000D+00 E= 1.508249D-01 MO Center= 1.8D+00, 1.1D+00, 3.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 6.474016 6 N px 73 4.482593 3 N px 227 -4.269736 10 H s 72 3.937688 3 N s 226 -2.658639 10 H s 97 2.370564 4 C s 161 2.231603 6 N py 217 2.187982 9 H s 216 1.687067 9 H s 10 -1.374074 1 C s Vector 44 Occ=0.000000D+00 E= 1.769014D-01 MO Center= -2.0D-01, -6.1D-01, -9.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.791617 4 C s 188 -6.893404 7 N s 159 4.380269 6 N s 161 -3.844959 6 N py 15 -3.398023 1 C px 16 -2.900070 1 C py 190 -2.886095 7 N py 72 -2.623667 3 N s 14 -2.483283 1 C s 206 -2.051131 8 H s Vector 45 Occ=0.000000D+00 E= 1.875811D-01 MO Center= 4.9D-01, -3.7D-01, -2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.314509 4 C s 159 -2.836386 6 N s 206 2.315081 8 H s 189 2.300490 7 N px 160 -2.223988 6 N px 43 -2.176782 2 O s 103 -2.090737 4 C py 72 -1.882423 3 N s 161 1.819066 6 N py 97 -1.744838 4 C s Vector 46 Occ=0.000000D+00 E= 1.951617D-01 MO Center= 1.7D-01, -7.6D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -4.535923 4 C s 10 4.464817 1 C s 97 -3.169204 4 C s 159 3.140099 6 N s 14 3.101219 1 C s 74 2.933385 3 N py 15 -2.683371 1 C px 102 2.230343 4 C px 72 2.217037 3 N s 189 1.927080 7 N px Vector 47 Occ=0.000000D+00 E= 1.995018D-01 MO Center= 3.8D-01, 8.2D-02, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.204875 3 N s 97 -4.850953 4 C s 101 -3.451451 4 C s 159 2.949739 6 N s 73 2.155217 3 N px 14 -2.096181 1 C s 189 1.854550 7 N px 75 -1.691531 3 N pz 188 -1.573927 7 N s 104 1.428178 4 C pz Vector 48 Occ=0.000000D+00 E= 2.074924D-01 MO Center= -4.3D-01, -5.6D-01, 6.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.157201 3 N s 101 -7.867170 4 C s 159 6.183351 6 N s 14 -4.918594 1 C s 10 -4.018603 1 C s 97 -2.883412 4 C s 207 2.366218 8 H s 216 -2.370903 9 H s 15 2.227784 1 C px 16 1.922574 1 C py Vector 49 Occ=0.000000D+00 E= 2.194305D-01 MO Center= 5.8D-01, -2.5D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.809571 1 C px 102 -3.561652 4 C px 74 -3.197950 3 N py 161 3.043940 6 N py 159 2.774550 6 N s 72 -2.434704 3 N s 191 2.202945 7 N pz 10 -2.161326 1 C s 73 -1.890328 3 N px 14 -1.723001 1 C s Vector 50 Occ=0.000000D+00 E= 2.262669D-01 MO Center= 3.4D-01, -6.0D-01, 9.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.733902 1 C s 16 4.775576 1 C py 190 -4.036015 7 N py 74 3.955174 3 N py 101 -3.942400 4 C s 72 -3.075463 3 N s 10 2.363931 1 C s 160 2.320349 6 N px 15 -2.296290 1 C px 159 2.032600 6 N s Vector 51 Occ=0.000000D+00 E= 2.476919D-01 MO Center= 9.4D-02, -6.3D-01, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.553133 6 N s 14 -4.309897 1 C s 15 -4.042015 1 C px 97 -3.819675 4 C s 73 3.781301 3 N px 16 -3.754195 1 C py 190 -3.444778 7 N py 10 -3.291460 1 C s 216 3.010412 9 H s 188 -2.949799 7 N s Vector 52 Occ=0.000000D+00 E= 2.494160D-01 MO Center= -1.3D-01, -1.2D+00, 3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.579486 1 C s 16 3.863878 1 C py 10 3.330158 1 C s 101 -3.181472 4 C s 161 2.648793 6 N py 17 2.333874 1 C pz 72 -2.298489 3 N s 45 -2.134532 2 O py 97 1.825876 4 C s 15 1.745845 1 C px Vector 53 Occ=0.000000D+00 E= 2.641314D-01 MO Center= -1.9D-01, 5.2D-01, 3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.687509 6 N s 73 -6.914625 3 N px 14 5.450671 1 C s 216 -5.445288 9 H s 188 -4.995494 7 N s 226 -4.898914 10 H s 10 4.313325 1 C s 97 3.916982 4 C s 160 2.555379 6 N px 217 -2.565512 9 H s Vector 54 Occ=0.000000D+00 E= 2.689761D-01 MO Center= 2.8D-01, -1.1D+00, -7.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.101631 6 N s 72 -6.745851 3 N s 206 -5.464039 8 H s 190 -4.915857 7 N py 43 4.598922 2 O s 44 -3.089051 2 O px 102 -2.584466 4 C px 188 -2.520812 7 N s 46 2.341855 2 O pz 16 2.208027 1 C py Vector 55 Occ=0.000000D+00 E= 2.713850D-01 MO Center= -9.3D-02, -4.8D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.703183 6 N s 72 5.371174 3 N s 188 -5.077324 7 N s 43 -4.679329 2 O s 190 -4.549187 7 N py 161 -3.731223 6 N py 216 -3.081588 9 H s 45 -2.536525 2 O py 97 2.367059 4 C s 206 2.205364 8 H s Vector 56 Occ=0.000000D+00 E= 2.838109D-01 MO Center= -1.6D-01, -5.1D-01, 5.5D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.525247 4 C s 159 -6.946369 6 N s 14 -6.733773 1 C s 72 -6.709868 3 N s 188 4.880255 7 N s 97 3.308010 4 C s 160 3.166448 6 N px 74 -2.748242 3 N py 103 -2.235964 4 C py 68 -1.896335 3 N s Vector 57 Occ=0.000000D+00 E= 2.881351D-01 MO Center= -1.4D-01, 2.5D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -19.644093 7 N s 159 19.470899 6 N s 14 11.194457 1 C s 72 -9.235732 3 N s 101 -8.431700 4 C s 190 -7.713452 7 N py 161 -5.327673 6 N py 16 4.568131 1 C py 10 4.350452 1 C s 216 3.981014 9 H s Vector 58 Occ=0.000000D+00 E= 2.960875D-01 MO Center= 5.5D-01, -3.2D-02, -1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.584341 7 N s 159 -11.484386 6 N s 161 11.076468 6 N py 190 7.831484 7 N py 102 -5.197202 4 C px 73 4.017630 3 N px 72 -3.879208 3 N s 216 3.538670 9 H s 43 -3.510014 2 O s 226 -3.426765 10 H s Vector 59 Occ=0.000000D+00 E= 3.194752D-01 MO Center= -4.1D-01, 1.5D+00, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.211997 1 C s 101 -3.572012 4 C s 159 3.036056 6 N s 104 -2.897274 4 C pz 43 -2.747004 2 O s 133 2.445865 5 O pz 17 2.373668 1 C pz 103 1.988578 4 C py 72 -1.902165 3 N s 46 -1.664479 2 O pz Vector 60 Occ=0.000000D+00 E= 3.249158D-01 MO Center= 2.7D-01, 4.9D-01, -4.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.078931 3 N s 14 -7.450744 1 C s 101 7.245178 4 C s 73 6.598294 3 N px 160 6.435250 6 N px 159 -5.711499 6 N s 226 -4.259158 10 H s 161 4.225957 6 N py 188 -3.687560 7 N s 155 3.550067 6 N s Vector 61 Occ=0.000000D+00 E= 3.377021D-01 MO Center= -4.5D-02, 1.6D+00, 2.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.313677 6 N s 188 -9.890087 7 N s 190 -4.933689 7 N py 160 4.558675 6 N px 161 -4.151209 6 N py 14 -4.066196 1 C s 102 -3.068967 4 C px 131 2.924745 5 O px 10 -2.584554 1 C s 226 -2.435743 10 H s Vector 62 Occ=0.000000D+00 E= 3.408398D-01 MO Center= 8.0D-02, 7.0D-01, -3.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 29.047841 6 N s 188 -25.302373 7 N s 14 15.237724 1 C s 101 -13.822976 4 C s 103 7.720369 4 C py 190 -6.580364 7 N py 161 -6.391859 6 N py 97 -5.459973 4 C s 10 5.385863 1 C s 43 -5.252448 2 O s Vector 63 Occ=0.000000D+00 E= 3.519050D-01 MO Center= 2.8D-01, 3.3D-01, -9.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 27.841868 7 N s 159 -25.043838 6 N s 101 22.620585 4 C s 14 -20.230255 1 C s 16 -13.213022 1 C py 103 -10.059506 4 C py 190 9.453541 7 N py 160 -6.572843 6 N px 130 -5.355473 5 O s 161 5.302635 6 N py Vector 64 Occ=0.000000D+00 E= 3.712356D-01 MO Center= -1.6D-01, -4.2D-01, -5.5D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.669535 4 C s 43 -5.978088 2 O s 72 -5.950034 3 N s 14 -4.843900 1 C s 16 -3.853386 1 C py 10 3.681398 1 C s 103 -3.580403 4 C py 188 3.358415 7 N s 102 -3.282889 4 C px 97 3.257010 4 C s Vector 65 Occ=0.000000D+00 E= 3.808194D-01 MO Center= 5.8D-01, -4.1D-01, -3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.291703 7 N s 159 -11.405403 6 N s 43 -9.981791 2 O s 160 9.602416 6 N px 72 5.757507 3 N s 101 5.147995 4 C s 226 -4.839797 10 H s 189 -4.689828 7 N px 73 4.504345 3 N px 97 4.105934 4 C s Vector 66 Occ=0.000000D+00 E= 3.954996D-01 MO Center= -2.9D-01, 1.2D+00, -1.2D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 9.925157 5 O s 188 -8.666167 7 N s 97 -5.340442 4 C s 74 -4.876246 3 N py 161 -4.747431 6 N py 132 -3.502935 5 O py 159 2.763419 6 N s 43 -2.692348 2 O s 101 -2.594243 4 C s 226 2.544428 10 H s Vector 67 Occ=0.000000D+00 E= 4.629101D-01 MO Center= -4.3D-01, -3.7D-02, -1.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 5.351229 9 H s 72 -3.806199 3 N s 101 3.689764 4 C s 130 -3.506015 5 O s 159 -3.476839 6 N s 188 3.341016 7 N s 226 3.278244 10 H s 15 -3.127106 1 C px 73 2.826549 3 N px 12 -2.787431 1 C py Vector 68 Occ=0.000000D+00 E= 5.040301D-01 MO Center= 2.0D-02, 4.6D-01, 2.8D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.368394 6 N s 188 -13.335119 7 N s 97 -12.288936 4 C s 10 8.509691 1 C s 101 -7.066838 4 C s 190 -5.843496 7 N py 14 5.216607 1 C s 130 5.105510 5 O s 226 -4.246768 10 H s 161 -4.081445 6 N py Vector 69 Occ=0.000000D+00 E= 5.197810D-01 MO Center= -5.7D-01, -8.8D-01, 2.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.781898 6 N s 206 -3.990121 8 H s 188 -3.672089 7 N s 101 -2.770629 4 C s 216 -2.548365 9 H s 73 -2.451402 3 N px 14 2.423178 1 C s 74 -2.279405 3 N py 43 2.090603 2 O s 16 2.057969 1 C py Vector 70 Occ=0.000000D+00 E= 5.282541D-01 MO Center= -3.9D-01, -9.7D-01, 9.0D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.271026 6 N s 97 -6.774513 4 C s 101 -6.248931 4 C s 14 3.947148 1 C s 188 -3.675450 7 N s 184 3.605203 7 N s 11 -3.559858 1 C px 190 -3.319663 7 N py 206 -3.128271 8 H s 161 -2.076394 6 N py Vector 71 Occ=0.000000D+00 E= 5.541513D-01 MO Center= -1.4D-01, -5.8D-01, 1.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 22.486904 1 C s 97 10.602240 4 C s 72 -10.442732 3 N s 188 -8.833652 7 N s 14 8.718159 1 C s 6 -5.835442 1 C s 159 4.196418 6 N s 43 -4.024605 2 O s 68 -3.767757 3 N s 27 -3.112717 1 C dyy Vector 72 Occ=0.000000D+00 E= 5.689280D-01 MO Center= -3.3D-01, -1.7D-01, 1.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 3.161318 3 N px 184 2.700420 7 N s 15 -2.497308 1 C px 11 -2.396395 1 C px 97 -2.371942 4 C s 74 2.027559 3 N py 10 -1.937554 1 C s 12 -1.833807 1 C py 161 -1.836978 6 N py 216 1.817061 9 H s Vector 73 Occ=0.000000D+00 E= 5.956619D-01 MO Center= -2.9D-01, -5.5D-01, -9.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.611108 1 C s 97 5.280881 4 C s 72 -5.241933 3 N s 14 4.285309 1 C s 68 -3.580759 3 N s 160 2.897031 6 N px 99 -2.816528 4 C py 11 -2.327941 1 C px 155 -2.309281 6 N s 98 2.271170 4 C px Vector 74 Occ=0.000000D+00 E= 6.074272D-01 MO Center= 6.4D-01, -2.5D-02, -4.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.063409 7 N s 14 -7.708199 1 C s 72 7.706222 3 N s 97 7.061731 4 C s 101 6.511151 4 C s 159 -5.648968 6 N s 68 5.555022 3 N s 226 -4.980706 10 H s 16 -4.697521 1 C py 130 -4.009176 5 O s Vector 75 Occ=0.000000D+00 E= 6.236793D-01 MO Center= 1.6D-02, -2.7D-01, -1.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.643098 4 C s 159 -11.105781 6 N s 188 9.244621 7 N s 99 -7.466350 4 C py 72 -6.864718 3 N s 10 -5.979811 1 C s 155 -5.325666 6 N s 68 -5.051121 3 N s 93 -4.008153 4 C s 161 3.965473 6 N py Vector 76 Occ=0.000000D+00 E= 6.407385D-01 MO Center= -1.2D-01, 6.7D-01, -4.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.347757 6 N s 226 -4.995750 10 H s 216 4.859256 9 H s 73 4.816589 3 N px 97 -4.406979 4 C s 102 -4.038565 4 C px 161 3.747250 6 N py 101 -3.649412 4 C s 98 -2.910548 4 C px 155 2.365914 6 N s Vector 77 Occ=0.000000D+00 E= 6.643990D-01 MO Center= -1.9D-01, 6.5D-01, 1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -5.692934 6 N s 72 5.187735 3 N s 216 -5.204349 9 H s 68 3.728286 3 N s 73 -3.707891 3 N px 102 3.687812 4 C px 97 3.571590 4 C s 10 3.451519 1 C s 226 3.415091 10 H s 161 -3.036088 6 N py Vector 78 Occ=0.000000D+00 E= 6.689338D-01 MO Center= 3.5D-01, 5.4D-02, -1.8D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.942599 4 C s 130 -4.392898 5 O s 11 -4.327715 1 C px 101 4.152105 4 C s 188 4.128962 7 N s 68 4.057485 3 N s 43 -3.866640 2 O s 99 3.666386 4 C py 93 -3.185251 4 C s 184 3.046414 7 N s Vector 79 Occ=0.000000D+00 E= 6.967218D-01 MO Center= -7.3D-01, -4.7D-01, -5.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.698039 3 N s 10 -8.593291 1 C s 14 -7.720671 1 C s 184 -4.284270 7 N s 155 -4.165874 6 N s 98 3.934825 4 C px 6 3.164050 1 C s 159 -2.958147 6 N s 73 2.582953 3 N px 188 2.290524 7 N s Vector 80 Occ=0.000000D+00 E= 7.099685D-01 MO Center= 2.0D-02, 3.1D-01, -3.0D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.451027 4 C s 12 -4.736243 1 C py 98 -4.180933 4 C px 160 -3.108835 6 N px 159 2.829426 6 N s 70 -2.778182 3 N py 130 -2.698259 5 O s 39 -2.303615 2 O s 43 -2.213449 2 O s 226 2.173954 10 H s Vector 81 Occ=0.000000D+00 E= 7.207996D-01 MO Center= -9.5D-02, -1.7D-01, 6.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.359264 3 N s 101 -4.974866 4 C s 14 4.792988 1 C s 188 -3.911715 7 N s 12 -3.481462 1 C py 68 3.471172 3 N s 43 -3.041455 2 O s 69 2.660386 3 N px 97 -2.555372 4 C s 73 2.310573 3 N px Vector 82 Occ=0.000000D+00 E= 7.232713D-01 MO Center= -4.7D-02, 7.8D-02, 2.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.070464 7 N s 97 4.628885 4 C s 101 4.509772 4 C s 68 -3.849473 3 N s 72 -3.699198 3 N s 14 -3.656198 1 C s 73 -3.416376 3 N px 98 -2.717558 4 C px 216 -2.587819 9 H s 155 2.050782 6 N s Vector 83 Occ=0.000000D+00 E= 7.393052D-01 MO Center= -2.4D-01, 4.1D-01, -3.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.950853 4 C s 14 -6.577286 1 C s 99 5.319343 4 C py 130 -5.074254 5 O s 97 4.960425 4 C s 155 4.291902 6 N s 159 -4.149024 6 N s 12 3.554351 1 C py 103 -2.940898 4 C py 72 -2.568563 3 N s Vector 84 Occ=0.000000D+00 E= 7.666119D-01 MO Center= 1.1D-01, 4.2D-01, 9.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.286603 3 N s 159 -5.276578 6 N s 101 2.767444 4 C s 43 2.509866 2 O s 11 2.272361 1 C px 98 1.922208 4 C px 72 1.793192 3 N s 155 1.710882 6 N s 188 -1.676786 7 N s 102 1.593228 4 C px Vector 85 Occ=0.000000D+00 E= 7.861190D-01 MO Center= 4.8D-02, -5.7D-02, -1.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.462849 6 N s 155 -5.757815 6 N s 101 -5.496354 4 C s 43 -4.075873 2 O s 14 3.218010 1 C s 68 -3.224660 3 N s 11 -3.064216 1 C px 160 -2.867854 6 N px 15 -2.433698 1 C px 10 2.080989 1 C s Vector 86 Occ=0.000000D+00 E= 7.944162D-01 MO Center= 5.4D-01, -5.3D-01, 2.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.935386 6 N s 97 -5.003181 4 C s 161 -4.029924 6 N py 155 -3.970721 6 N s 43 3.804045 2 O s 12 3.557211 1 C py 99 2.869276 4 C py 226 2.778558 10 H s 188 -2.474120 7 N s 68 -2.401413 3 N s Vector 87 Occ=0.000000D+00 E= 8.176590D-01 MO Center= 1.1D-01, -1.5D-01, 2.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.974072 3 N s 72 -7.036848 3 N s 97 -6.495221 4 C s 159 6.043759 6 N s 160 -5.785084 6 N px 226 4.581024 10 H s 161 -3.161877 6 N py 64 -3.114062 3 N s 73 -2.964191 3 N px 188 -2.773551 7 N s Vector 88 Occ=0.000000D+00 E= 8.298108D-01 MO Center= -3.9D-02, 2.3D-01, 4.5D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.327430 7 N s 155 8.757681 6 N s 10 -7.689294 1 C s 72 7.050469 3 N s 73 5.932604 3 N px 68 -4.866991 3 N s 160 4.685286 6 N px 216 4.050735 9 H s 188 -3.593062 7 N s 159 -3.006988 6 N s Vector 89 Occ=0.000000D+00 E= 8.374053D-01 MO Center= 1.6D-01, 1.7D-01, -2.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.339345 1 C s 68 -9.258819 3 N s 97 7.488303 4 C s 130 -2.597284 5 O s 12 2.539763 1 C py 14 2.515574 1 C s 184 -2.118820 7 N s 226 -2.037953 10 H s 64 2.010655 3 N s 161 2.017316 6 N py Vector 90 Occ=0.000000D+00 E= 8.502198D-01 MO Center= 1.2D+00, -6.0D-01, 3.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.038614 7 N s 159 17.167117 6 N s 101 -8.161184 4 C s 14 8.043962 1 C s 97 -6.523040 4 C s 160 -4.933511 6 N px 161 -4.567546 6 N py 10 4.399340 1 C s 226 2.768104 10 H s 103 2.694378 4 C py Vector 91 Occ=0.000000D+00 E= 8.660907D-01 MO Center= 8.4D-01, -2.1D-01, -1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.533791 7 N s 159 -9.437124 6 N s 101 5.698107 4 C s 14 -5.169807 1 C s 68 3.277409 3 N s 184 -2.627727 7 N s 16 -2.538894 1 C py 10 -2.432238 1 C s 43 -2.358631 2 O s 12 -2.133453 1 C py Vector 92 Occ=0.000000D+00 E= 8.895760D-01 MO Center= 3.4D-01, -3.5D-01, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -11.838349 6 N s 155 10.798575 6 N s 188 8.797580 7 N s 184 -7.631381 7 N s 97 -5.745186 4 C s 101 5.397262 4 C s 14 -5.344801 1 C s 190 4.414400 7 N py 186 -4.263180 7 N py 157 -3.004474 6 N py Vector 93 Occ=0.000000D+00 E= 9.233027D-01 MO Center= -1.7D-01, -5.8D-01, -6.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.270555 7 N s 184 -9.419674 7 N s 159 -9.367324 6 N s 155 7.967711 6 N s 101 5.968511 4 C s 10 4.954572 1 C s 72 -4.828583 3 N s 14 -4.535359 1 C s 190 4.269467 7 N py 98 -3.759373 4 C px Vector 94 Occ=0.000000D+00 E= 9.390284D-01 MO Center= 2.0D-01, -1.6D-01, 1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.710342 7 N s 10 -7.996609 1 C s 11 -5.934472 1 C px 68 5.793429 3 N s 155 -5.236616 6 N s 185 -5.246369 7 N px 188 4.345876 7 N s 159 -3.355337 6 N s 98 3.315984 4 C px 99 2.620587 4 C py Vector 95 Occ=0.000000D+00 E= 9.585251D-01 MO Center= 7.0D-01, 3.1D-02, 1.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.321660 6 N s 188 -10.923987 7 N s 190 -4.333564 7 N py 130 3.868033 5 O s 155 -3.872780 6 N s 43 -3.737353 2 O s 184 3.754002 7 N s 12 -3.694760 1 C py 14 3.695190 1 C s 99 -3.612172 4 C py Vector 96 Occ=0.000000D+00 E= 9.619142D-01 MO Center= -3.5D-02, -1.1D+00, 3.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.881605 2 O s 159 -5.991871 6 N s 184 -5.069026 7 N s 12 4.956208 1 C py 155 4.114001 6 N s 188 3.196318 7 N s 72 2.812109 3 N s 10 -2.676986 1 C s 130 -2.521504 5 O s 14 -2.334344 1 C s Vector 97 Occ=0.000000D+00 E= 1.011380D+00 MO Center= 9.9D-04, 5.1D-02, -4.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.694768 7 N s 184 -5.163184 7 N s 155 4.949574 6 N s 159 -3.911592 6 N s 68 3.527565 3 N s 99 3.443299 4 C py 130 -3.097474 5 O s 97 -2.512182 4 C s 14 -2.236863 1 C s 101 2.103278 4 C s Vector 98 Occ=0.000000D+00 E= 1.030110D+00 MO Center= -1.5D-01, -1.1D-01, -6.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.067465 4 C s 155 -5.739929 6 N s 10 5.415893 1 C s 69 -5.376899 3 N px 68 -4.534166 3 N s 184 -4.300397 7 N s 99 -4.152564 4 C py 101 3.471837 4 C s 43 -3.141337 2 O s 72 -2.653772 3 N s Vector 99 Occ=0.000000D+00 E= 1.055733D+00 MO Center= -1.9D-01, 3.8D-01, 4.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -6.531768 4 C py 97 6.215960 4 C s 126 4.593646 5 O s 130 4.022867 5 O s 39 3.771714 2 O s 68 -3.743714 3 N s 155 -3.469610 6 N s 93 -3.265030 4 C s 160 2.791644 6 N px 184 2.787304 7 N s Vector 100 Occ=0.000000D+00 E= 1.073657D+00 MO Center= -1.0D-02, 5.4D-01, 3.8D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 5.687558 3 N px 130 -5.154304 5 O s 68 4.960704 3 N s 99 4.667198 4 C py 43 -3.854781 2 O s 39 3.440652 2 O s 215 2.953725 9 H s 188 2.674653 7 N s 12 -2.505156 1 C py 10 -2.269377 1 C s Vector 101 Occ=0.000000D+00 E= 1.094917D+00 MO Center= 2.1D-01, -3.0D-01, -1.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.344677 6 N s 184 -5.133382 7 N s 156 -4.641907 6 N px 10 3.619921 1 C s 97 -2.887848 4 C s 225 2.805939 10 H s 68 2.629398 3 N s 43 -2.519997 2 O s 188 -2.414971 7 N s 185 2.395405 7 N px Vector 102 Occ=0.000000D+00 E= 1.107222D+00 MO Center= -1.5D-02, -1.8D-01, 1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.479774 7 N s 97 8.063642 4 C s 155 -7.033714 6 N s 68 -6.895710 3 N s 99 -5.356867 4 C py 11 -4.641917 1 C px 156 4.285218 6 N px 72 -3.836788 3 N s 159 -3.342371 6 N s 188 3.229013 7 N s Vector 103 Occ=0.000000D+00 E= 1.117558D+00 MO Center= -4.2D-01, -1.2D+00, -3.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.553221 7 N s 101 7.249770 4 C s 14 -7.048469 1 C s 43 -6.268942 2 O s 16 -6.035035 1 C py 159 -5.776172 6 N s 97 -4.806537 4 C s 68 4.448477 3 N s 10 -3.581971 1 C s 39 3.267459 2 O s Vector 104 Occ=0.000000D+00 E= 1.137873D+00 MO Center= -3.3D-01, -8.6D-01, 1.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.663544 7 N s 155 -4.475829 6 N s 11 -3.910102 1 C px 14 3.758185 1 C s 101 -3.690295 4 C s 159 3.255456 6 N s 39 -3.061444 2 O s 16 2.831115 1 C py 188 -2.758615 7 N s 72 -1.989255 3 N s Vector 105 Occ=0.000000D+00 E= 1.167197D+00 MO Center= -2.8D-01, -8.6D-01, -1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.403574 1 C s 68 -6.185549 3 N s 101 4.938534 4 C s 97 4.245097 4 C s 126 -3.749374 5 O s 159 -3.567907 6 N s 14 -3.384917 1 C s 12 2.695362 1 C py 156 2.662972 6 N px 39 -2.488862 2 O s Vector 106 Occ=0.000000D+00 E= 1.176837D+00 MO Center= -3.6D-01, 9.7D-01, -5.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.125019 4 C s 12 6.352800 1 C py 68 -6.274041 3 N s 39 6.188508 2 O s 184 -5.151931 7 N s 10 3.981422 1 C s 69 -3.639183 3 N px 130 -3.075967 5 O s 156 2.941368 6 N px 11 2.588834 1 C px Vector 107 Occ=0.000000D+00 E= 1.220511D+00 MO Center= -3.4D-01, 1.5D+00, -9.3D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.185040 7 N s 10 -3.184887 1 C s 11 -2.453407 1 C px 12 -2.249600 1 C py 126 2.150349 5 O s 72 2.002359 3 N s 129 -1.589150 5 O pz 39 -1.507957 2 O s 70 1.301497 3 N py 159 -1.199848 6 N s Vector 108 Occ=0.000000D+00 E= 1.221720D+00 MO Center= -1.4D-01, 1.1D+00, -2.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.159375 7 N s 10 -5.723491 1 C s 68 -4.529452 3 N s 11 -4.472853 1 C px 97 4.393159 4 C s 99 -3.127812 4 C py 159 -2.481130 6 N s 126 2.237561 5 O s 155 -2.110602 6 N s 12 -1.996836 1 C py Vector 109 Occ=0.000000D+00 E= 1.243096D+00 MO Center= -7.0D-02, 5.7D-01, 9.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.515760 1 C s 188 -6.289473 7 N s 97 -5.000225 4 C s 159 4.266620 6 N s 14 3.295281 1 C s 184 -3.267508 7 N s 70 2.567068 3 N py 126 2.364743 5 O s 39 -2.160067 2 O s 161 -1.977482 6 N py Vector 110 Occ=0.000000D+00 E= 1.272721D+00 MO Center= -1.8D-01, 3.9D-01, -3.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.412188 7 N s 11 -6.564506 1 C px 155 -4.098727 6 N s 39 -3.513338 2 O s 97 3.253857 4 C s 10 -3.090305 1 C s 70 2.904265 3 N py 188 2.502327 7 N s 68 -2.451364 3 N s 98 2.389578 4 C px Vector 111 Occ=0.000000D+00 E= 1.296148D+00 MO Center= -3.5D-01, 2.8D-03, 2.4D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.602672 4 C s 10 -6.872092 1 C s 126 -6.476982 5 O s 159 -6.249987 6 N s 39 5.547068 2 O s 70 -5.361230 3 N py 184 -5.112255 7 N s 188 5.099076 7 N s 11 5.005598 1 C px 155 4.774193 6 N s Vector 112 Occ=0.000000D+00 E= 1.310889D+00 MO Center= -3.3D-02, -3.9D-01, 2.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -9.214440 4 C s 12 8.619325 1 C py 39 7.480222 2 O s 10 4.422446 1 C s 70 3.567350 3 N py 157 3.581075 6 N py 68 -3.405482 3 N s 126 -3.024193 5 O s 99 2.963337 4 C py 188 -2.660487 7 N s Vector 113 Occ=0.000000D+00 E= 1.346062D+00 MO Center= 5.0D-01, -8.7D-02, 5.0D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.906795 6 N s 184 9.735709 7 N s 10 7.612129 1 C s 157 7.345350 6 N py 188 -6.645626 7 N s 97 -6.384309 4 C s 126 5.691289 5 O s 12 -5.032039 1 C py 99 -4.069184 4 C py 186 3.781847 7 N py Vector 114 Occ=0.000000D+00 E= 1.358122D+00 MO Center= -8.0D-02, -3.9D-01, 3.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.329831 7 N s 99 -3.711290 4 C py 126 3.514934 5 O s 68 -3.103055 3 N s 157 3.106377 6 N py 155 -2.961213 6 N s 39 -2.884000 2 O s 216 -1.788597 9 H s 11 -1.588057 1 C px 10 1.561615 1 C s Vector 115 Occ=0.000000D+00 E= 1.392029D+00 MO Center= -4.5D-01, -7.3D-01, 2.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.176764 1 C s 39 5.488288 2 O s 12 5.415654 1 C py 68 -4.699785 3 N s 159 3.574642 6 N s 126 -3.556385 5 O s 72 -3.278636 3 N s 188 -3.252359 7 N s 97 -3.112053 4 C s 70 3.045561 3 N py Vector 116 Occ=0.000000D+00 E= 1.409259D+00 MO Center= -2.6D-01, 1.1D-01, 2.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.760327 4 C s 99 7.854826 4 C py 126 -6.896129 5 O s 10 6.667404 1 C s 68 6.537697 3 N s 159 -4.300286 6 N s 155 4.086307 6 N s 184 -4.083447 7 N s 130 -3.996170 5 O s 101 3.569635 4 C s Vector 117 Occ=0.000000D+00 E= 1.436878D+00 MO Center= -1.3D-01, 3.4D-01, -5.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.068082 4 C s 10 6.541373 1 C s 99 5.771856 4 C py 126 -5.650332 5 O s 155 4.478964 6 N s 226 -4.260923 10 H s 216 3.912779 9 H s 130 -3.640774 5 O s 69 3.533591 3 N px 184 -3.373291 7 N s Vector 118 Occ=0.000000D+00 E= 1.471542D+00 MO Center= -2.4D-01, -1.1D-01, 2.4D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.873824 5 O s 99 8.302212 4 C py 155 8.279975 6 N s 98 -6.831136 4 C px 159 5.946875 6 N s 156 -5.841936 6 N px 184 -3.622279 7 N s 130 -3.436819 5 O s 97 -2.805591 4 C s 128 2.570506 5 O py Vector 119 Occ=0.000000D+00 E= 1.483875D+00 MO Center= -1.5D-01, -7.8D-02, -1.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.489263 1 C s 68 4.630807 3 N s 99 4.611422 4 C py 126 -3.853597 5 O s 188 -3.122406 7 N s 6 -2.345408 1 C s 24 -2.209207 1 C dxx 161 -2.209987 6 N py 72 2.129793 3 N s 43 -2.090796 2 O s Vector 120 Occ=0.000000D+00 E= 1.515113D+00 MO Center= 2.2D-01, 5.9D-01, -3.7D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.143167 4 C s 184 6.561106 7 N s 126 6.027567 5 O s 99 -4.440763 4 C py 72 -4.349426 3 N s 93 -4.100691 4 C s 157 4.119737 6 N py 114 -3.674682 4 C dyy 12 -3.264625 1 C py 101 3.024754 4 C s Vector 121 Occ=0.000000D+00 E= 1.537485D+00 MO Center= -1.3D-01, -5.3D-01, 5.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.013592 1 C s 97 7.422133 4 C s 68 -6.570967 3 N s 14 6.017935 1 C s 72 -5.834692 3 N s 6 -5.317197 1 C s 24 -5.298188 1 C dxx 70 -4.854795 3 N py 69 -4.239492 3 N px 39 3.844361 2 O s Vector 122 Occ=0.000000D+00 E= 1.549372D+00 MO Center= -3.9D-03, 9.4D-01, 2.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.641758 4 C s 10 7.259428 1 C s 72 -6.900313 3 N s 101 5.308104 4 C s 126 5.140067 5 O s 159 -5.133166 6 N s 93 -4.938439 4 C s 68 -4.631587 3 N s 111 -4.532789 4 C dxx 70 4.355918 3 N py Vector 123 Occ=0.000000D+00 E= 1.576063D+00 MO Center= -1.8D-01, 1.9D-01, -1.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.596179 4 C s 68 -7.299477 3 N s 99 -6.320834 4 C py 69 -5.719241 3 N px 126 5.722902 5 O s 188 5.154295 7 N s 159 -4.982965 6 N s 101 4.149666 4 C s 93 -4.057883 4 C s 215 -3.290197 9 H s Vector 124 Occ=0.000000D+00 E= 1.604829D+00 MO Center= 2.9D-01, 3.3D-01, 3.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.697129 4 C s 155 -9.701350 6 N s 99 -8.858187 4 C py 156 8.649781 6 N px 159 -7.125349 6 N s 188 6.876771 7 N s 126 6.552328 5 O s 68 -5.568194 3 N s 225 -5.486808 10 H s 98 5.301556 4 C px Vector 125 Occ=0.000000D+00 E= 1.648654D+00 MO Center= 7.7D-02, 1.3D-01, 3.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.308723 3 N s 155 -5.942170 6 N s 184 -4.676516 7 N s 69 4.442440 3 N px 156 3.488129 6 N px 215 2.956739 9 H s 11 2.924250 1 C px 64 -2.437861 3 N s 98 2.247642 4 C px 72 1.914699 3 N s Vector 126 Occ=0.000000D+00 E= 1.656152D+00 MO Center= 2.1D-01, 2.2D-02, 3.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.728045 7 N s 39 2.652005 2 O s 26 -2.086871 1 C dxz 68 1.847597 3 N s 200 -1.784524 7 N dxz 157 1.110900 6 N py 206 -1.063107 8 H s 187 0.935997 7 N pz 205 -0.883500 8 H s 11 -0.833395 1 C px Vector 127 Occ=0.000000D+00 E= 1.723002D+00 MO Center= 4.2D-01, 4.3D-01, 1.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.875996 7 N s 39 -2.465856 2 O s 155 2.105240 6 N s 11 -1.834806 1 C px 12 -1.843906 1 C py 156 -1.671614 6 N px 70 1.456676 3 N py 202 1.434658 7 N dyz 93 -1.425774 4 C s 173 1.297867 6 N dyz Vector 128 Occ=0.000000D+00 E= 1.730995D+00 MO Center= -1.0D-01, 8.5D-01, 2.6D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.149298 3 N s 12 -5.815948 1 C py 69 5.781421 3 N px 10 -4.392349 1 C s 97 -3.925222 4 C s 72 3.745261 3 N s 184 3.432455 7 N s 156 -3.223125 6 N px 155 3.074098 6 N s 99 3.002271 4 C py Vector 129 Occ=0.000000D+00 E= 1.807844D+00 MO Center= 1.8D-01, -7.0D-02, 1.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -8.055162 4 C s 68 7.965175 3 N s 184 4.196873 7 N s 155 3.198858 6 N s 10 -2.908964 1 C s 157 2.517165 6 N py 69 2.447847 3 N px 159 2.449442 6 N s 99 2.308720 4 C py 98 -1.981344 4 C px Vector 130 Occ=0.000000D+00 E= 1.848981D+00 MO Center= 1.6D-02, -7.9D-01, 1.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.671031 1 C s 155 -2.707290 6 N s 97 2.656551 4 C s 12 2.609912 1 C py 70 2.244068 3 N py 185 1.976477 7 N px 68 -1.791550 3 N s 188 -1.665244 7 N s 98 1.651356 4 C px 184 -1.567978 7 N s Vector 131 Occ=0.000000D+00 E= 1.867850D+00 MO Center= -4.4D-02, -3.7D-02, 1.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.295739 7 N s 10 -7.928152 1 C s 159 -4.969865 6 N s 14 -4.935595 1 C s 101 4.648666 4 C s 11 -4.562306 1 C px 68 4.320611 3 N s 185 -4.063526 7 N px 188 3.852916 7 N s 70 3.804305 3 N py Vector 132 Occ=0.000000D+00 E= 1.928609D+00 MO Center= 2.7D-01, -2.8D-01, 1.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.430154 7 N s 155 -8.921442 6 N s 68 -7.199355 3 N s 157 5.220876 6 N py 186 5.001408 7 N py 159 4.495705 6 N s 97 4.147130 4 C s 188 -3.955201 7 N s 99 -3.624243 4 C py 10 -3.406477 1 C s Vector 133 Occ=0.000000D+00 E= 1.960232D+00 MO Center= 2.5D-01, 3.2D-01, 4.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.404850 7 N s 68 7.145052 3 N s 12 -3.407462 1 C py 186 2.829952 7 N py 188 -2.435572 7 N s 157 2.336694 6 N py 180 -1.955252 7 N s 10 -1.781965 1 C s 27 -1.762652 1 C dyy 126 1.761818 5 O s Vector 134 Occ=0.000000D+00 E= 1.978153D+00 MO Center= 2.1D-02, 1.8D-01, -4.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.578104 3 N s 155 6.861554 6 N s 184 3.729877 7 N s 27 -2.698940 1 C dyy 12 -2.662762 1 C py 159 -2.336174 6 N s 87 -2.119519 3 N dzz 215 -1.893666 9 H s 6 -1.779730 1 C s 114 -1.780885 4 C dyy Vector 135 Occ=0.000000D+00 E= 2.000108D+00 MO Center= 1.7D-01, -2.6D-01, 3.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.764474 7 N s 68 -5.568910 3 N s 155 -4.390828 6 N s 11 -4.238179 1 C px 185 -3.931548 7 N px 159 -3.583308 6 N s 156 3.501187 6 N px 98 2.802988 4 C px 188 2.611069 7 N s 97 2.575710 4 C s Vector 136 Occ=0.000000D+00 E= 2.025276D+00 MO Center= 4.1D-01, 2.7D-01, 8.5D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 15.993838 6 N s 68 -11.321710 3 N s 159 -11.324081 6 N s 188 6.469290 7 N s 184 -6.255255 7 N s 101 4.308765 4 C s 72 4.117039 3 N s 225 -4.099649 10 H s 14 -3.858378 1 C s 160 3.860150 6 N px Vector 137 Occ=0.000000D+00 E= 2.051227D+00 MO Center= -7.9D-02, -9.6D-01, -3.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.713740 7 N s 155 -7.226443 6 N s 11 -4.383763 1 C px 185 -3.541436 7 N px 97 2.610141 4 C s 68 -2.250950 3 N s 28 1.904412 1 C dyz 98 1.913608 4 C px 156 1.814725 6 N px 24 -1.710322 1 C dxx Vector 138 Occ=0.000000D+00 E= 2.140573D+00 MO Center= 3.0D-01, -2.4D-01, 1.2D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 3.959054 4 C py 184 3.648790 7 N s 10 -3.519661 1 C s 215 3.107839 9 H s 186 -2.814323 7 N py 11 -2.526000 1 C px 130 -2.531380 5 O s 201 -2.392347 7 N dyy 82 -2.344667 3 N dxx 157 -2.344848 6 N py Vector 139 Occ=0.000000D+00 E= 2.149270D+00 MO Center= 2.9D-01, 4.2D-01, 1.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.569272 6 N s 188 -5.678725 7 N s 114 5.585582 4 C dyy 215 5.239939 9 H s 225 5.092947 10 H s 126 -4.154365 5 O s 82 -3.469010 3 N dxx 72 3.185548 3 N s 101 -3.076506 4 C s 112 -3.026762 4 C dxy Vector 140 Occ=0.000000D+00 E= 2.187227D+00 MO Center= -1.9D-01, -1.1D+00, -3.2D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.567720 2 O s 205 -5.695562 8 H s 68 5.665455 3 N s 188 3.855466 7 N s 25 -3.632505 1 C dxy 40 -3.356798 2 O px 184 -3.319386 7 N s 64 -2.298518 3 N s 43 -2.223006 2 O s 72 -2.106724 3 N s Vector 141 Occ=0.000000D+00 E= 2.222795D+00 MO Center= 1.2D-01, 1.8D-01, -8.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.331313 7 N s 188 -7.445135 7 N s 155 -6.486531 6 N s 159 5.262783 6 N s 68 -5.006760 3 N s 101 -3.132344 4 C s 25 2.852345 1 C dxy 72 2.733324 3 N s 14 2.352970 1 C s 64 2.294365 3 N s Vector 142 Occ=0.000000D+00 E= 2.235938D+00 MO Center= -1.8D-01, 1.2D-01, 1.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.101947 7 N s 205 4.033566 8 H s 159 -3.887073 6 N s 155 3.572146 6 N s 184 -3.466524 7 N s 39 -2.682474 2 O s 101 2.015169 4 C s 115 1.934069 4 C dyz 40 1.919640 2 O px 14 -1.548018 1 C s Vector 143 Occ=0.000000D+00 E= 2.253562D+00 MO Center= 3.1D-01, -4.6D-01, -1.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.759405 7 N s 184 -6.687862 7 N s 215 4.242229 9 H s 14 -3.854755 1 C s 39 -3.862440 2 O s 12 -3.421935 1 C py 201 2.648622 7 N dyy 82 -2.635316 3 N dxx 43 -2.585046 2 O s 203 2.412965 7 N dzz Vector 144 Occ=0.000000D+00 E= 2.282182D+00 MO Center= 3.6D-02, -6.7D-01, -2.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.949487 6 N s 184 3.317710 7 N s 114 -2.661547 4 C dyy 27 2.617818 1 C dyy 225 -2.574177 10 H s 215 2.381479 9 H s 24 -2.348568 1 C dxx 205 -2.317879 8 H s 39 2.268255 2 O s 70 -2.221668 3 N py Vector 145 Occ=0.000000D+00 E= 2.379472D+00 MO Center= 3.3D-01, 4.4D-01, 3.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.025113 6 N s 188 -5.284421 7 N s 225 -5.285469 10 H s 155 -4.755487 6 N s 72 -4.044942 3 N s 169 3.951650 6 N dxx 112 3.825813 4 C dxy 215 3.720446 9 H s 151 3.577152 6 N s 39 -3.539428 2 O s Vector 146 Occ=0.000000D+00 E= 2.526907D+00 MO Center= -1.4D-01, -1.1D+00, 2.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.861950 2 O s 12 4.857781 1 C py 41 4.191005 2 O py 225 -3.977907 10 H s 27 -2.901139 1 C dyy 6 -2.753730 1 C s 157 2.595004 6 N py 11 2.581031 1 C px 24 -2.336794 1 C dxx 156 2.332813 6 N px Vector 147 Occ=0.000000D+00 E= 2.586495D+00 MO Center= -3.4D-01, -1.2D+00, 1.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.387750 1 C dxy 205 -3.036596 8 H s 159 -2.157682 6 N s 68 1.853121 3 N s 99 -1.785876 4 C py 188 1.644797 7 N s 69 1.596105 3 N px 215 1.599753 9 H s 126 1.474443 5 O s 10 -1.451081 1 C s Vector 148 Occ=0.000000D+00 E= 2.661069D+00 MO Center= -1.5D-01, 1.4D+00, -2.9D-04, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.652101 4 C dxy 159 -2.607282 6 N s 155 2.388078 6 N s 188 2.111983 7 N s 14 -1.812388 1 C s 141 1.655357 5 O dxy 172 -1.547863 6 N dyy 25 1.506043 1 C dxy 101 1.499266 4 C s 127 -1.491782 5 O px Vector 149 Occ=0.000000D+00 E= 2.701952D+00 MO Center= -4.8D-01, 1.0D+00, 1.1D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.376142 5 O s 99 -6.204913 4 C py 128 -5.485559 5 O py 39 -4.893631 2 O s 12 -4.748030 1 C py 93 -3.890194 4 C s 114 -3.547001 4 C dyy 97 -3.298192 4 C s 155 -3.139913 6 N s 14 -3.086206 1 C s Vector 150 Occ=0.000000D+00 E= 2.752213D+00 MO Center= -5.0D-01, -1.1D+00, 9.0D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.221394 5 O s 184 6.501493 7 N s 39 -4.198403 2 O s 99 -3.890734 4 C py 155 -3.384373 6 N s 10 -3.335659 1 C s 128 -2.977435 5 O py 93 -2.760732 4 C s 25 -2.615462 1 C dxy 11 -2.533788 1 C px Vector 151 Occ=0.000000D+00 E= 2.894646D+00 MO Center= -6.6D-02, 2.6D-01, 7.1D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.436194 4 C pz 69 1.262216 3 N px 9 1.173213 1 C pz 92 -1.011482 4 C pz 73 1.002736 3 N px 215 0.962556 9 H s 216 0.884684 9 H s 5 -0.828233 1 C pz 10 -0.805379 1 C s 100 -0.759716 4 C pz Vector 152 Occ=0.000000D+00 E= 2.926227D+00 MO Center= -1.0D-01, -2.1D-01, -4.0D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.009961 7 N s 9 -1.452531 1 C pz 11 -1.272942 1 C px 96 1.233945 4 C pz 39 -1.181780 2 O s 5 0.982180 1 C pz 10 -0.926491 1 C s 126 0.829589 5 O s 92 -0.824110 4 C pz 43 0.759225 2 O s Vector 153 Occ=0.000000D+00 E= 3.059005D+00 MO Center= -3.5D-01, 2.8D-01, -1.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.358745 9 H s 225 -4.150700 10 H s 69 3.994212 3 N px 156 3.589495 6 N px 159 -3.500057 6 N s 188 2.752212 7 N s 184 2.562722 7 N s 39 2.197490 2 O s 27 -1.833864 1 C dyy 72 1.824512 3 N s Vector 154 Occ=0.000000D+00 E= 3.172204D+00 MO Center= -1.3D-01, 2.6D-03, -3.9D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.962694 2 O s 126 5.725244 5 O s 184 -3.214642 7 N s 43 -3.061193 2 O s 130 -2.063403 5 O s 159 1.851929 6 N s 225 1.761188 10 H s 53 -1.689859 2 O dxx 58 -1.636496 2 O dzz 10 1.578860 1 C s Vector 155 Occ=0.000000D+00 E= 3.232244D+00 MO Center= -3.0D-01, 1.5D+00, -2.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.474902 5 O s 184 5.834907 7 N s 39 -5.456786 2 O s 99 -5.401159 4 C py 155 -4.852684 6 N s 157 2.800958 6 N py 143 -2.742053 5 O dyy 145 -2.734178 5 O dzz 140 -2.601493 5 O dxx 122 -2.434293 5 O s Vector 156 Occ=0.000000D+00 E= 3.256585D+00 MO Center= -1.7D-01, -5.3D-01, -3.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.809875 2 O s 69 -2.892252 3 N px 159 -2.882307 6 N s 114 2.670119 4 C dyy 156 2.563285 6 N px 12 2.494774 1 C py 112 -2.480734 4 C dxy 225 -2.356286 10 H s 72 -2.321845 3 N s 188 2.117263 7 N s Vector 157 Occ=0.000000D+00 E= 3.277953D+00 MO Center= -4.9D-02, 2.3D-01, -1.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.107198 1 C s 184 -2.062993 7 N s 107 1.270031 4 C dxz 39 -1.184843 2 O s 20 -1.090712 1 C dxz 11 1.050877 1 C px 159 1.018347 6 N s 188 -0.970711 7 N s 113 -0.842489 4 C dxz 156 -0.768276 6 N px Vector 158 Occ=0.000000D+00 E= 3.304660D+00 MO Center= -1.3D-01, 4.6D-02, 6.7D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.563153 2 O s 184 1.461453 7 N s 188 1.291934 7 N s 68 -1.165492 3 N s 97 1.139147 4 C s 22 1.131365 1 C dyz 43 -1.057184 2 O s 11 -1.025761 1 C px 107 1.005425 4 C dxz 10 -0.886367 1 C s Vector 159 Occ=0.000000D+00 E= 3.363250D+00 MO Center= -1.3D-01, -1.7D-01, 1.1D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.719995 1 C s 39 -1.727091 2 O s 97 -1.209972 4 C s 20 -1.114646 1 C dxz 26 1.077167 1 C dxz 205 1.034530 8 H s 215 0.980355 9 H s 126 -0.896995 5 O s 216 0.901000 9 H s 113 0.854072 4 C dxz Vector 160 Occ=0.000000D+00 E= 3.380946D+00 MO Center= -3.2D-01, 1.7D-01, 1.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.831453 4 C s 10 -3.146505 1 C s 68 -2.489740 3 N s 155 -2.441996 6 N s 99 -2.267686 4 C py 184 2.094534 7 N s 95 1.494470 4 C py 11 -1.407910 1 C px 130 1.357271 5 O s 74 -1.307377 3 N py Vector 161 Occ=0.000000D+00 E= 3.404284D+00 MO Center= -6.9D-02, -7.8D-02, -5.1D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.651542 3 N s 97 -4.079892 4 C s 10 -3.991247 1 C s 39 -2.376330 2 O s 12 -2.284273 1 C py 69 2.049651 3 N px 159 1.800403 6 N s 225 1.727167 10 H s 156 -1.718199 6 N px 155 1.593445 6 N s Vector 162 Occ=0.000000D+00 E= 3.443094D+00 MO Center= -6.9D-02, 1.6D-01, -1.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.332567 6 N s 184 -3.427457 7 N s 68 2.774140 3 N s 25 2.303143 1 C dxy 126 -2.244224 5 O s 98 -2.204076 4 C px 156 -2.214950 6 N px 99 2.179818 4 C py 97 -2.069901 4 C s 11 1.888517 1 C px Vector 163 Occ=0.000000D+00 E= 3.470374D+00 MO Center= -7.5D-02, 2.2D-01, 2.3D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.896794 7 N s 155 -2.665507 6 N s 126 2.426800 5 O s 98 1.888947 4 C px 10 -1.863502 1 C s 12 -1.700530 1 C py 68 1.701405 3 N s 112 -1.576553 4 C dxy 39 -1.360092 2 O s 114 -1.208612 4 C dyy Vector 164 Occ=0.000000D+00 E= 3.536456D+00 MO Center= -1.0D-01, 4.1D-01, -9.4D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.761772 3 N s 94 2.333027 4 C px 155 -1.840787 6 N s 99 1.749966 4 C py 98 1.707460 4 C px 70 1.671121 3 N py 225 1.582273 10 H s 97 -1.530888 4 C s 25 1.479755 1 C dxy 112 -1.477991 4 C dxy Vector 165 Occ=0.000000D+00 E= 3.554983D+00 MO Center= 8.4D-02, -2.5D-01, 8.5D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.495586 1 C s 68 -4.061493 3 N s 69 -3.186752 3 N px 72 -2.769544 3 N s 25 -2.236517 1 C dxy 159 2.235496 6 N s 70 2.150802 3 N py 126 1.969288 5 O s 12 1.930718 1 C py 155 -1.802523 6 N s Vector 166 Occ=0.000000D+00 E= 3.579672D+00 MO Center= -1.4D-01, 1.7D-01, 1.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.327994 4 C s 155 -2.807282 6 N s 99 -2.672738 4 C py 70 -2.626813 3 N py 10 -2.334629 1 C s 215 -2.317022 9 H s 112 2.169164 4 C dxy 72 -2.141191 3 N s 126 2.146748 5 O s 39 -2.062957 2 O s Vector 167 Occ=0.000000D+00 E= 3.648116D+00 MO Center= 6.0D-02, -8.0D-01, 1.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.772617 7 N s 39 5.248963 2 O s 159 3.884352 6 N s 155 3.764696 6 N s 126 -3.513954 5 O s 188 -3.486575 7 N s 185 2.834392 7 N px 41 2.555975 2 O py 101 -2.505891 4 C s 7 2.466284 1 C px Vector 168 Occ=0.000000D+00 E= 3.671035D+00 MO Center= 3.7D-02, 3.4D-01, -4.5D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -2.794212 5 O s 10 2.760659 1 C s 215 -1.706924 9 H s 95 1.610611 4 C py 39 -1.415565 2 O s 188 -1.396817 7 N s 72 -1.279420 3 N s 114 1.233916 4 C dyy 99 1.177988 4 C py 159 1.122607 6 N s Vector 169 Occ=0.000000D+00 E= 3.687489D+00 MO Center= 3.7D-01, 1.5D-01, -1.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.515962 1 C s 39 -2.439548 2 O s 97 1.694327 4 C s 68 1.623294 3 N s 8 -1.484743 1 C py 112 -1.441662 4 C dxy 126 -1.396167 5 O s 24 -1.047975 1 C dxx 184 1.022661 7 N s 6 -1.010313 1 C s Vector 170 Occ=0.000000D+00 E= 3.764598D+00 MO Center= -1.2D-01, -1.2D-02, 9.7D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.688766 4 C s 10 2.454143 1 C s 68 -2.121308 3 N s 155 -1.895963 6 N s 99 -1.883177 4 C py 126 1.838608 5 O s 156 1.815203 6 N px 225 -1.373571 10 H s 159 -1.314703 6 N s 69 -1.174087 3 N px Vector 171 Occ=0.000000D+00 E= 3.793423D+00 MO Center= -1.0D+00, -1.9D+00, 3.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.125513 5 O s 159 -1.965301 6 N s 12 -1.757232 1 C py 184 1.744477 7 N s 155 -1.727434 6 N s 188 1.639571 7 N s 10 -1.540731 1 C s 39 -1.342897 2 O s 99 -1.279188 4 C py 25 1.242730 1 C dxy Vector 172 Occ=0.000000D+00 E= 3.846512D+00 MO Center= -4.5D-01, -1.3D-01, 2.5D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.364172 3 N s 99 3.517442 4 C py 69 3.189070 3 N px 97 -3.022272 4 C s 10 -2.979141 1 C s 126 -2.957458 5 O s 155 2.884625 6 N s 72 2.754642 3 N s 12 -2.518218 1 C py 156 -1.961677 6 N px Vector 173 Occ=0.000000D+00 E= 3.905499D+00 MO Center= 3.0D-01, 7.1D-01, -9.4D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.450316 4 C s 184 2.994773 7 N s 112 -2.309675 4 C dxy 226 -2.020446 10 H s 157 1.884360 6 N py 188 1.877261 7 N s 93 -1.773193 4 C s 111 -1.645416 4 C dxx 160 1.639565 6 N px 70 1.487591 3 N py Vector 174 Occ=0.000000D+00 E= 3.947256D+00 MO Center= 1.0D+00, -2.2D-01, 4.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.796264 7 N s 183 -1.122050 7 N pz 39 -0.959270 2 O s 155 -0.962487 6 N s 188 0.955685 7 N s 11 -0.914125 1 C px 179 0.899049 7 N pz 101 0.746733 4 C s 68 -0.703285 3 N s 97 0.660713 4 C s Vector 175 Occ=0.000000D+00 E= 3.992983D+00 MO Center= -5.7D-01, -1.0D+00, 1.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.153789 3 N s 155 3.567076 6 N s 99 3.295103 4 C py 184 -3.217310 7 N s 126 -2.687980 5 O s 97 -2.520362 4 C s 69 2.434173 3 N px 11 1.989960 1 C px 188 -1.663083 7 N s 72 1.580958 3 N s Vector 176 Occ=0.000000D+00 E= 4.055352D+00 MO Center= -2.6D-01, -8.2D-02, 9.7D-04, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.929442 3 N s 25 1.782318 1 C dxy 39 -1.723911 2 O s 69 1.417052 3 N px 216 1.301618 9 H s 12 -1.264943 1 C py 226 -1.139700 10 H s 73 1.123744 3 N px 72 0.925685 3 N s 160 0.734309 6 N px Vector 177 Occ=0.000000D+00 E= 4.074812D+00 MO Center= -3.0D-01, -4.9D-02, -8.9D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.193753 1 C s 25 1.488756 1 C dxy 97 1.415788 4 C s 70 -1.270446 3 N py 72 -1.273123 3 N s 215 -1.256032 9 H s 39 -1.115611 2 O s 69 -1.068102 3 N px 67 -0.994566 3 N pz 99 -0.942017 4 C py Vector 178 Occ=0.000000D+00 E= 4.095859D+00 MO Center= 8.4D-01, 8.4D-02, 2.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.353043 1 C dxy 39 -1.303991 2 O s 157 1.071287 6 N py 154 -0.997079 6 N pz 184 0.990853 7 N s 158 0.893915 6 N pz 159 0.809593 6 N s 98 -0.803273 4 C px 27 0.770838 1 C dyy 150 0.764253 6 N pz Vector 179 Occ=0.000000D+00 E= 4.137290D+00 MO Center= 1.1D-01, 2.8D-01, -3.0D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.414347 3 N s 98 -2.593132 4 C px 155 2.525629 6 N s 12 -2.281349 1 C py 126 -2.067078 5 O s 156 -2.030478 6 N px 159 2.012755 6 N s 99 1.953579 4 C py 157 1.951556 6 N py 69 1.856026 3 N px Vector 180 Occ=0.000000D+00 E= 4.174875D+00 MO Center= -6.6D-01, -1.5D+00, 1.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -2.739592 4 C s 72 2.665994 3 N s 184 -1.753175 7 N s 101 -1.576667 4 C s 206 1.444152 8 H s 225 1.349137 10 H s 39 -1.249996 2 O s 111 1.217581 4 C dxx 99 1.185041 4 C py 68 1.150892 3 N s Vector 181 Occ=0.000000D+00 E= 4.229330D+00 MO Center= -1.1D+00, -5.1D-01, 1.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.664690 1 C s 27 2.034760 1 C dyy 184 -1.896312 7 N s 12 1.765756 1 C py 70 1.757067 3 N py 159 1.550547 6 N s 126 -1.475402 5 O s 68 -1.433070 3 N s 83 1.400770 3 N dxy 157 -1.380421 6 N py Vector 182 Occ=0.000000D+00 E= 4.233377D+00 MO Center= 4.7D-01, -9.5D-03, 3.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.112766 6 N s 68 3.958037 3 N s 99 2.726541 4 C py 114 -2.458424 4 C dyy 156 -2.432174 6 N px 226 1.937227 10 H s 69 1.797960 3 N px 95 1.740198 4 C py 93 -1.701108 4 C s 70 1.680505 3 N py Vector 183 Occ=0.000000D+00 E= 4.305529D+00 MO Center= 5.4D-01, 6.6D-01, -2.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.516009 4 C s 68 -4.924995 3 N s 156 3.512527 6 N px 69 -3.400920 3 N px 155 -2.972882 6 N s 99 -2.606988 4 C py 114 2.514800 4 C dyy 112 -2.190587 4 C dxy 10 2.041484 1 C s 184 -1.690399 7 N s Vector 184 Occ=0.000000D+00 E= 4.868786D+00 MO Center= 2.5D-01, 4.0D-02, 1.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.477177 7 N s 80 1.284889 3 N dyz 167 1.030231 6 N dyz 86 -0.871421 3 N dyz 173 -0.843720 6 N dyz 11 -0.837730 1 C px 196 0.816229 7 N dyz 202 -0.730528 7 N dyz 70 0.645503 3 N py 97 0.611363 4 C s Vector 185 Occ=0.000000D+00 E= 4.902933D+00 MO Center= 9.8D-01, -2.9D-01, 3.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.265967 1 C s 184 -2.038803 7 N s 10 -1.794218 1 C s 24 1.737237 1 C dxx 27 1.498164 1 C dyy 181 1.383676 7 N px 185 1.278818 7 N px 68 1.203999 3 N s 97 -1.146911 4 C s 198 -1.149733 7 N dxx Vector 186 Occ=0.000000D+00 E= 4.908943D+00 MO Center= 9.8D-01, -1.1D-01, 2.2D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.521533 1 C s 184 -2.189344 7 N s 24 1.809066 1 C dxx 27 1.723763 1 C dyy 181 1.485170 7 N px 185 1.406939 7 N px 10 -1.395359 1 C s 43 1.270195 2 O s 198 -1.243538 7 N dxx 7 1.104258 1 C px Vector 187 Occ=0.000000D+00 E= 4.941975D+00 MO Center= 1.6D-01, -4.1D-02, 1.3D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.206592 1 C s 97 -2.906089 4 C s 184 -2.753534 7 N s 155 2.022706 6 N s 93 1.546162 4 C s 66 -1.423982 3 N py 95 -1.285015 4 C py 83 -1.273339 3 N dxy 6 -0.980154 1 C s 186 -0.902345 7 N py Vector 188 Occ=0.000000D+00 E= 4.957431D+00 MO Center= 9.6D-01, -5.7D-01, 1.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.414133 7 N dyz 194 -1.167284 7 N dxz 97 1.064867 4 C s 202 -1.002940 7 N dyz 155 -0.918361 6 N s 10 -0.880861 1 C s 200 0.859709 7 N dxz 184 0.744424 7 N s 28 0.586868 1 C dyz 68 -0.488583 3 N s Vector 189 Occ=0.000000D+00 E= 4.998434D+00 MO Center= 2.5D-01, 3.5D-01, 5.3D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.416341 4 C s 167 1.255965 6 N dyz 80 -1.140430 3 N dyz 86 1.032202 3 N dyz 155 -1.022099 6 N s 70 -1.016235 3 N py 173 -1.017327 6 N dyz 68 -0.988674 3 N s 184 0.978133 7 N s 10 -0.962737 1 C s Vector 190 Occ=0.000000D+00 E= 5.047238D+00 MO Center= -5.9D-01, -1.0D-01, 1.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.730928 7 N s 68 2.025080 3 N s 78 1.611566 3 N dxz 84 -1.479120 3 N dxz 69 1.432389 3 N px 10 -1.315027 1 C s 157 0.872471 6 N py 12 -0.835950 1 C py 27 -0.716654 1 C dyy 97 -0.663263 4 C s Vector 191 Occ=0.000000D+00 E= 5.069887D+00 MO Center= 5.8D-01, 9.0D-02, 8.8D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.858758 7 N s 97 -1.441142 4 C s 68 1.355542 3 N s 10 -1.304361 1 C s 171 -1.129804 6 N dxz 165 1.120592 6 N dxz 194 -1.007345 7 N dxz 200 0.952746 7 N dxz 215 -0.828483 9 H s 65 -0.731337 3 N px Vector 192 Occ=0.000000D+00 E= 5.081645D+00 MO Center= 2.3D-01, 3.7D-01, 9.2D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.601517 3 N s 184 2.735436 7 N s 97 -2.084924 4 C s 157 1.998284 6 N py 188 -1.942847 7 N s 159 1.808906 6 N s 186 1.642733 7 N py 10 -1.625644 1 C s 126 1.360821 5 O s 155 -1.331429 6 N s Vector 193 Occ=0.000000D+00 E= 5.105853D+00 MO Center= 1.7D-01, -2.9D-01, -8.5D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -2.108718 6 N s 10 2.013358 1 C s 184 -1.996397 7 N s 188 -1.864141 7 N s 68 -1.773548 3 N s 159 1.600701 6 N s 185 1.409438 7 N px 215 1.292450 9 H s 97 1.111368 4 C s 25 1.099052 1 C dxy Vector 194 Occ=0.000000D+00 E= 5.127483D+00 MO Center= -3.7D-01, -8.5D-01, -2.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.451915 3 N s 69 1.620063 3 N px 215 1.270203 9 H s 99 1.262748 4 C py 64 -1.218221 3 N s 184 -1.144510 7 N s 82 -1.108030 3 N dxx 12 -1.040578 1 C py 6 -0.936268 1 C s 87 -0.899690 3 N dzz Vector 195 Occ=0.000000D+00 E= 5.143186D+00 MO Center= 6.6D-01, 1.3D-01, 9.6D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.432045 6 N s 170 -2.012999 6 N dxy 157 1.661678 6 N py 156 -1.571797 6 N px 68 -1.524902 3 N s 98 -1.476025 4 C px 14 -1.444805 1 C s 126 1.432489 5 O s 93 -1.407781 4 C s 101 1.328533 4 C s Vector 196 Occ=0.000000D+00 E= 5.203426D+00 MO Center= -4.1D-01, 2.1D+00, -2.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.490547 5 O pz 121 -1.205513 5 O pz 129 -0.881191 5 O pz 10 0.592755 1 C s 133 0.507231 5 O pz 104 -0.471420 4 C pz 171 0.470966 6 N dxz 84 -0.461710 3 N dxz 78 0.413430 3 N dxz 165 -0.375735 6 N dxz Vector 197 Occ=0.000000D+00 E= 5.235580D+00 MO Center= -1.7D-02, 2.1D-01, 1.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.064333 7 N s 83 -2.488498 3 N dxy 170 -1.858981 6 N dxy 99 -1.835721 4 C py 126 1.838121 5 O s 77 1.436743 3 N dxy 185 -1.217384 7 N px 12 -1.148182 1 C py 6 -1.141033 1 C s 157 1.120624 6 N py Vector 198 Occ=0.000000D+00 E= 5.271077D+00 MO Center= 5.0D-01, -1.8D-01, 1.8D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.709938 6 N s 184 -5.570137 7 N s 159 -3.509231 6 N s 188 2.621794 7 N s 186 -2.604036 7 N py 12 2.309957 1 C py 99 1.752532 4 C py 39 1.692926 2 O s 199 1.638080 7 N dxy 68 1.590566 3 N s Vector 199 Occ=0.000000D+00 E= 5.288877D+00 MO Center= -6.6D-02, -4.0D-01, 8.5D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.261774 7 N s 155 -3.537508 6 N s 185 -1.621698 7 N px 188 1.469984 7 N s 97 1.403872 4 C s 11 -1.374601 1 C px 126 1.366352 5 O s 98 1.323420 4 C px 68 1.303869 3 N s 159 -1.225805 6 N s Vector 200 Occ=0.000000D+00 E= 5.326399D+00 MO Center= 1.0D+00, 1.5D-01, 9.4D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.739538 6 N s 99 1.701533 4 C py 101 1.576679 4 C s 188 1.449343 7 N s 11 -1.439747 1 C px 97 1.258214 4 C s 186 -1.249048 7 N py 14 -1.184503 1 C s 130 -1.164644 5 O s 93 -1.137168 4 C s Vector 201 Occ=0.000000D+00 E= 5.383316D+00 MO Center= -2.7D-01, 1.0D+00, -1.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.373583 7 N s 10 2.195350 1 C s 159 1.807397 6 N s 14 1.750656 1 C s 11 1.483156 1 C px 101 -1.388522 4 C s 70 -1.342338 3 N py 97 -1.239971 4 C s 83 -1.178879 3 N dxy 98 -1.176778 4 C px Vector 202 Occ=0.000000D+00 E= 5.580314D+00 MO Center= 9.4D-01, -4.3D-01, 2.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.180049 7 N s 155 -3.529536 6 N s 159 2.937397 6 N s 188 -2.660240 7 N s 25 2.157475 1 C dxy 101 -2.027822 4 C s 180 -1.968935 7 N s 97 -1.865547 4 C s 203 -1.554574 7 N dzz 225 1.542578 10 H s Vector 203 Occ=0.000000D+00 E= 5.719000D+00 MO Center= 2.1D-01, 2.2D-01, 1.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.682638 9 H s 72 2.460336 3 N s 112 -2.005402 4 C dxy 184 1.783041 7 N s 152 1.772120 6 N px 10 -1.682640 1 C s 225 -1.547068 10 H s 159 -1.517456 6 N s 69 1.507643 3 N px 65 1.460524 3 N px Vector 204 Occ=0.000000D+00 E= 5.774488D+00 MO Center= 1.4D-01, 2.7D-01, -1.5D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.364390 7 N s 159 2.227615 6 N s 98 -1.788768 4 C px 114 1.657481 4 C dyy 156 -1.630100 6 N px 126 -1.590077 5 O s 97 -1.546876 4 C s 112 1.510069 4 C dxy 83 -1.430191 3 N dxy 225 1.383894 10 H s Vector 205 Occ=0.000000D+00 E= 5.809078D+00 MO Center= -1.1D-01, -1.6D+00, 4.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.473414 7 N s 27 -1.656072 1 C dyy 159 -1.502037 6 N s 11 -1.320033 1 C px 205 -1.252256 8 H s 12 -1.225404 1 C py 25 -1.175219 1 C dxy 36 -1.096658 2 O px 101 1.066935 4 C s 53 0.931978 2 O dxx Vector 206 Occ=0.000000D+00 E= 5.890886D+00 MO Center= -2.5D-01, -9.7D-02, -6.4D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.229541 6 N s 112 2.176345 4 C dxy 184 -1.921697 7 N s 11 1.503329 1 C px 7 1.361010 1 C px 25 1.357284 1 C dxy 82 1.326955 3 N dxx 27 -1.299915 1 C dyy 114 -1.290135 4 C dyy 188 -1.249722 7 N s Vector 207 Occ=0.000000D+00 E= 5.977132D+00 MO Center= 2.8D-01, 3.8D-01, 2.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.672688 3 N s 225 3.209692 10 H s 155 -2.830550 6 N s 215 -2.752742 9 H s 170 -2.351354 6 N dxy 82 1.683872 3 N dxx 159 1.610880 6 N s 156 -1.545234 6 N px 226 1.503860 10 H s 160 -1.460065 6 N px Vector 208 Occ=0.000000D+00 E= 6.249733D+00 MO Center= -3.0D-01, -1.7D+00, -8.5D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.278322 3 N s 155 2.011437 6 N s 27 -1.828839 1 C dyy 37 1.502186 2 O py 8 1.494277 1 C py 36 1.318387 2 O px 25 -1.308776 1 C dxy 170 1.050069 6 N dxy 7 1.041767 1 C px 114 -0.985149 4 C dyy Vector 209 Occ=0.000000D+00 E= 6.578262D+00 MO Center= -3.7D-01, 1.8D+00, -2.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.248355 4 C dyy 95 2.770479 4 C py 124 2.334748 5 O py 112 -2.317399 4 C dxy 93 2.110028 4 C s 143 -1.636660 5 O dyy 155 -1.613650 6 N s 126 -1.582533 5 O s 128 1.395512 5 O py 159 1.228857 6 N s Vector 210 Occ=0.000000D+00 E= 6.840739D+00 MO Center= -5.0D-01, 2.3D+00, -3.3D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.866688 5 O dxz 142 -0.973756 5 O dxz 138 0.597830 5 O dyz 113 0.491443 4 C dxz 144 -0.312042 5 O dyz 86 0.221193 3 N dyz 171 0.166948 6 N dxz 173 -0.165025 6 N dyz 158 -0.145425 6 N pz 115 0.142722 4 C dyz Vector 211 Occ=0.000000D+00 E= 6.900723D+00 MO Center= -4.9D-01, 1.7D+00, -3.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.130930 4 C dxy 114 -1.102606 4 C dyy 126 0.919701 5 O s 139 -0.850965 5 O dzz 134 0.824297 5 O dxx 95 -0.757811 4 C py 99 -0.758608 4 C py 188 0.760030 7 N s 159 -0.749193 6 N s 135 0.608234 5 O dxy Vector 212 Occ=0.000000D+00 E= 6.919635D+00 MO Center= -4.6D-01, -1.6D+00, -4.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.992580 1 C dxy 47 -0.786976 2 O dxx 49 -0.789533 2 O dxz 52 0.789936 2 O dzz 24 -0.687032 1 C dxx 184 -0.600646 7 N s 27 0.584971 1 C dyy 58 -0.566015 2 O dzz 85 0.568606 3 N dyy 70 -0.539763 3 N py Vector 213 Occ=0.000000D+00 E= 6.963005D+00 MO Center= -4.7D-01, -2.2D+00, -5.1D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.927108 2 O dyz 184 -1.425444 7 N s 57 -1.326663 2 O dyz 68 0.793787 3 N s 11 0.680719 1 C px 28 -0.652214 1 C dyz 97 -0.524358 4 C s 42 -0.468414 2 O pz 27 0.405624 1 C dyy 39 -0.380399 2 O s Vector 214 Occ=0.000000D+00 E= 7.082038D+00 MO Center= -5.0D-01, 2.3D+00, -3.3D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.912372 5 O dyz 144 -1.416466 5 O dyz 115 -0.981023 4 C dyz 136 -0.601102 5 O dxz 129 0.531256 5 O pz 142 0.447010 5 O dxz 113 0.358328 4 C dxz 84 -0.293871 3 N dxz 171 0.258828 6 N dxz 215 0.246434 9 H s Vector 215 Occ=0.000000D+00 E= 7.132134D+00 MO Center= -4.7D-01, -2.3D+00, -4.7D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.175068 2 O s 25 -1.635239 1 C dxy 205 -1.411608 8 H s 49 1.347446 2 O dxz 24 -1.245017 1 C dxx 40 -1.223200 2 O px 48 1.140216 2 O dxy 55 -1.002404 2 O dxz 41 0.979448 2 O py 54 -0.979465 2 O dxy Vector 216 Occ=0.000000D+00 E= 7.277524D+00 MO Center= -4.8D-01, -4.3D-01, -3.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.470159 2 O s 126 3.333703 5 O s 114 -1.616048 4 C dyy 128 -1.586919 5 O py 27 -1.493601 1 C dyy 159 -1.333456 6 N s 48 -1.243034 2 O dxy 54 1.245583 2 O dxy 6 -1.228445 1 C s 41 1.230441 2 O py Vector 217 Occ=0.000000D+00 E= 7.302065D+00 MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.284028 4 C dxy 135 -1.703903 5 O dxy 141 1.626547 5 O dxy 184 -1.116311 7 N s 127 -1.056999 5 O px 159 0.965475 6 N s 114 0.945285 4 C dyy 111 -0.659783 4 C dxx 64 -0.651517 3 N s 39 -0.615258 2 O s Vector 218 Occ=0.000000D+00 E= 7.367757D+00 MO Center= -4.9D-01, 2.6D-02, -3.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.480629 5 O s 39 -4.459591 2 O s 99 -2.679419 4 C py 128 -2.290798 5 O py 114 -2.134625 4 C dyy 184 2.142232 7 N s 159 -1.832334 6 N s 12 -1.737616 1 C py 111 -1.621052 4 C dxx 101 1.590451 4 C s Vector 219 Occ=0.000000D+00 E= 7.420793D+00 MO Center= -4.7D-01, -1.8D+00, -5.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.309332 5 O s 39 -2.982009 2 O s 12 -2.736649 1 C py 41 -2.263663 2 O py 27 1.533029 1 C dyy 99 -1.522604 4 C py 114 -1.495772 4 C dyy 128 -1.389684 5 O py 40 -1.365603 2 O px 6 1.316631 1 C s Vector 220 Occ=0.000000D+00 E= 8.779678D+00 MO Center= -5.5D-02, -8.6D-01, 8.3D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.039063 1 C s 6 5.533004 1 C s 97 3.329006 4 C s 18 -3.090542 1 C dxx 23 -3.096329 1 C dzz 21 -3.063575 1 C dyy 27 -3.033798 1 C dyy 24 -2.971321 1 C dxx 29 -2.910571 1 C dzz 72 -2.099638 3 N s Vector 221 Occ=0.000000D+00 E= 8.863671D+00 MO Center= -1.3D-01, 1.1D+00, -7.0D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.036306 4 C s 93 5.469676 4 C s 159 -3.693546 6 N s 114 -3.199055 4 C dyy 108 -3.063462 4 C dyy 188 3.066677 7 N s 110 -3.032959 4 C dzz 105 -3.005911 4 C dxx 116 -2.851843 4 C dzz 111 -2.831845 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.272783D+01 MO Center= 1.1D+00, -1.0D-01, 1.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.927684 7 N s 155 -5.994191 6 N s 188 -4.964159 7 N s 180 4.757249 7 N s 159 4.351207 6 N s 151 -3.957256 6 N s 14 2.768881 1 C s 101 -2.482663 4 C s 192 -2.427660 7 N dxx 197 -2.436200 7 N dzz Vector 223 Occ=0.000000D+00 E= 1.279990D+01 MO Center= -8.7D-01, 2.6D-02, 2.5D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.725793 3 N s 64 6.453984 3 N s 81 -3.269261 3 N dzz 79 -3.228664 3 N dyy 76 -3.203889 3 N dxx 82 -2.987250 3 N dxx 85 -2.920009 3 N dyy 87 -2.807780 3 N dzz 72 -1.930290 3 N s 60 -1.883009 3 N s Vector 224 Occ=0.000000D+00 E= 1.287164D+01 MO Center= 1.2D+00, 7.1D-02, 1.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.181518 6 N s 155 4.959424 6 N s 180 4.761235 7 N s 184 4.121761 7 N s 166 -2.502176 6 N dyy 168 -2.459723 6 N dzz 163 -2.421304 6 N dxx 195 -2.209750 7 N dyy 172 -2.126795 6 N dyy 197 -2.136824 7 N dzz Vector 225 Occ=0.000000D+00 E= 1.766307D+01 MO Center= -4.7D-01, -1.9D+00, -5.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.307390 2 O s 39 6.118837 2 O s 50 -3.166876 2 O dyy 47 -3.148144 2 O dxx 52 -3.161337 2 O dzz 53 -2.645375 2 O dxx 56 -2.644958 2 O dyy 58 -2.636601 2 O dzz 122 2.496834 5 O s 43 -2.351348 2 O s Vector 226 Occ=0.000000D+00 E= 1.777068D+01 MO Center= -5.0D-01, 1.9D+00, -3.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.862356 5 O s 122 7.074927 5 O s 137 -3.171280 5 O dyy 134 -3.153235 5 O dxx 139 -3.158575 5 O dzz 39 -2.771702 2 O s 140 -2.785373 5 O dxx 145 -2.782940 5 O dzz 99 -2.714320 4 C py 143 -2.655820 5 O dyy Vector 227 Occ=0.000000D+00 E= 3.575155D+01 MO Center= -1.0D-01, 8.8D-01, -3.3D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.595680 4 C s 93 4.799950 4 C s 159 -4.380735 6 N s 89 -4.267176 4 C s 188 3.729941 7 N s 10 -3.399384 1 C s 111 -3.184424 4 C dxx 114 -3.164505 4 C dyy 116 -3.155492 4 C dzz 110 -2.692109 4 C dzz Vector 228 Occ=0.000000D+00 E= 3.581160D+01 MO Center= -6.0D-02, -7.3D-01, 8.2D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.021937 1 C s 97 5.365156 4 C s 6 4.919154 1 C s 2 -4.276795 1 C s 29 -3.172145 1 C dzz 27 -3.026566 1 C dyy 24 -2.983516 1 C dxx 23 -2.698300 1 C dzz 18 -2.595485 1 C dxx 21 -2.573586 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.019838D+01 MO Center= 8.3D-01, -2.7D-01, 2.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.635728 7 N s 180 4.133117 7 N s 188 -3.633288 7 N s 176 -3.430441 7 N s 68 3.159272 3 N s 155 3.080290 6 N s 151 2.671656 6 N s 147 -2.134599 6 N s 201 -2.117330 7 N dyy 203 -2.059743 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.117975D+01 MO Center= 9.4D-01, 7.0D-02, 1.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.168319 6 N s 184 -7.031384 7 N s 188 5.606878 7 N s 159 -4.909219 6 N s 68 3.740910 3 N s 147 -3.210777 6 N s 151 3.109695 6 N s 101 3.063090 4 C s 14 -2.863561 1 C s 180 -2.866347 7 N s Vector 231 Occ=0.000000D+00 E= 5.127305D+01 MO Center= -3.3D-01, 1.9D-01, 2.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.165543 3 N s 155 -4.201883 6 N s 64 4.142272 3 N s 60 -3.839876 3 N s 159 3.039145 6 N s 82 -2.851107 3 N dxx 72 -2.766294 3 N s 85 -2.687963 3 N dyy 151 -2.557466 6 N s 87 -2.535779 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.701404D+01 MO Center= -4.9D-01, 2.5D-01, -4.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.429206 5 O s 39 3.895960 2 O s 122 3.790817 5 O s 35 3.573551 2 O s 118 -3.217299 5 O s 31 -2.911283 2 O s 117 2.014626 5 O s 140 -1.885554 5 O dxx 145 -1.890270 5 O dzz 143 -1.843936 5 O dyy Vector 233 Occ=0.000000D+00 E= 6.733700D+01 MO Center= -4.9D-01, -2.3D-01, -4.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.916875 5 O s 39 5.389754 2 O s 35 3.815158 2 O s 122 -3.301608 5 O s 31 -3.241925 2 O s 118 2.924404 5 O s 184 -2.589347 7 N s 99 2.327014 4 C py 155 2.194676 6 N s 30 2.020147 2 O s center of mass -------------- x = 0.02216433 y = 0.02202752 z = -0.00552088 moments of inertia (a.u.) ------------------ 809.841409724770 -6.875919980046 -2.064411577501 -6.875919980046 239.099944480082 3.357870868789 -2.064411577501 3.357870868789 1046.783026398567 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.818659 -0.409330 -0.409330 0.000000 1 0 1 0 -0.925303 -0.462652 -0.462652 0.000000 1 0 0 1 0.238826 0.119413 0.119413 -0.000000 2 2 0 0 -23.592573 -79.478021 -79.478021 135.363469 2 1 1 0 8.251338 -2.465780 -2.465780 13.182897 2 1 0 1 -0.663301 -0.586176 -0.586176 0.509052 2 0 2 0 -36.545302 -227.075155 -227.075155 417.605007 2 0 1 1 -1.596196 1.024092 1.024092 -3.644379 2 0 0 2 -29.736001 -15.340394 -15.340394 0.944788 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.098358 -1.981932 0.018001 -0.004926 -0.000866 0.000324 2 O -0.895813 -4.389741 -0.093452 0.000070 -0.004827 -0.000524 3 N -1.706878 0.059522 0.039453 -0.002767 -0.001746 0.000116 4 C -0.227392 2.273582 -0.013649 0.000365 -0.002753 0.000110 5 O -0.945191 4.447541 -0.063297 -0.003159 0.009552 -0.000118 6 N 2.164419 1.286247 0.009848 0.004874 0.004103 -0.000325 7 N 2.245528 -1.341368 0.045649 0.007325 -0.002983 0.000009 8 H -2.434993 -4.601196 0.854008 -0.002074 -0.000576 0.000382 9 H -3.575945 0.068634 -0.290374 0.000213 0.000091 0.000040 10 H 3.771992 2.289454 -0.000403 0.000077 0.000003 -0.000016 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 14.35 | ---------------------------------------- | WALL | 0.01 | 14.37 | ---------------------------------------- no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -392.70048458 0.0D+00 0.01006 0.00268 0.00000 0.00000 99.2 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.34352 0.00576 2 Stretch 1 3 1.37539 0.00317 3 Stretch 1 7 1.28590 0.00761 4 Stretch 2 8 0.96297 0.00202 5 Stretch 3 4 1.40942 0.00579 6 Stretch 3 9 1.00436 -0.00022 7 Stretch 4 5 1.21178 0.01006 8 Stretch 4 6 1.36935 0.00519 9 Stretch 6 7 1.39127 0.00546 10 Stretch 6 10 1.00276 0.00007 11 Bend 1 2 8 110.67191 0.00048 12 Bend 1 3 4 107.99841 0.00130 13 Bend 1 3 9 127.71892 -0.00058 14 Bend 1 7 6 103.50587 -0.00046 15 Bend 2 1 3 123.42691 0.00035 16 Bend 2 1 7 123.60502 0.00035 17 Bend 3 1 7 112.94213 -0.00070 18 Bend 3 4 5 127.98805 -0.00012 19 Bend 3 4 6 101.30769 0.00024 20 Bend 4 3 9 122.65445 -0.00069 21 Bend 4 6 7 114.20309 -0.00038 22 Bend 4 6 10 125.59728 0.00021 23 Bend 5 4 6 130.70421 -0.00012 24 Bend 7 6 10 120.19950 0.00017 25 Torsion 1 3 4 5 178.44720 0.00003 26 Torsion 1 3 4 6 -1.62772 0.00004 27 Torsion 1 7 6 4 0.63823 0.00004 28 Torsion 1 7 6 10 -179.23748 -0.00003 29 Torsion 2 1 3 4 -175.94245 0.00003 30 Torsion 2 1 3 9 -10.36380 0.00010 31 Torsion 2 1 7 6 176.45320 -0.00008 32 Torsion 3 1 2 8 -36.09626 0.00024 33 Torsion 3 1 7 6 -1.74862 0.00001 34 Torsion 3 4 6 7 0.64754 -0.00011 35 Torsion 3 4 6 10 -179.48457 -0.00003 36 Torsion 4 3 1 7 2.26306 -0.00007 37 Torsion 5 4 3 9 11.97922 -0.00003 38 Torsion 5 4 6 7 -179.43035 -0.00009 39 Torsion 5 4 6 10 0.43754 -0.00001 40 Torsion 6 4 3 9 -168.09570 -0.00002 41 Torsion 7 1 2 8 145.88795 0.00036 42 Torsion 7 1 3 9 167.84172 0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 101.2 Time prior to 1st pass: 101.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7004915199 -6.96D+02 1.93D-04 1.86D-03 108.4 d= 0,ls=0.0,diis 2 -392.7006438568 -1.52D-04 5.43D-05 1.97D-04 115.7 d= 0,ls=0.0,diis 3 -392.7006594866 -1.56D-05 1.86D-05 4.62D-05 123.0 d= 0,ls=0.0,diis 4 -392.7006641091 -4.62D-06 4.72D-06 2.46D-06 129.9 d= 0,ls=0.0,diis 5 -392.7006642964 -1.87D-07 2.05D-06 8.83D-07 137.2 Total DFT energy = -392.700664296390 One electron energy = -1134.813210371801 Coulomb energy = 489.061162107446 Exchange-Corr. energy = -49.830748581567 Nuclear repulsion energy = 302.882132549532 Numeric. integr. density = 51.999999046641 Total iterative time = 36.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970205D+01 MO Center= -4.7D-01, -2.3D+00, -5.1D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553965 2 O s 31 0.464508 2 O s Vector 2 Occ=2.000000D+00 E=-1.960431D+01 MO Center= -5.0D-01, 2.3D+00, -3.3D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553952 5 O s 118 0.464622 5 O s 126 0.029309 5 O s Vector 3 Occ=2.000000D+00 E=-1.482440D+01 MO Center= 1.1D+00, 6.7D-01, 6.3D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560348 6 N s 147 0.458798 6 N s 155 0.039352 6 N s Vector 4 Occ=2.000000D+00 E=-1.482220D+01 MO Center= -9.0D-01, 3.2D-02, 2.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560338 3 N s 60 0.458798 3 N s 68 0.038413 3 N s Vector 5 Occ=2.000000D+00 E=-1.479233D+01 MO Center= 1.2D+00, -7.1D-01, 2.3D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560363 7 N s 176 0.458775 7 N s 184 0.041475 7 N s 188 -0.030719 7 N s Vector 6 Occ=2.000000D+00 E=-1.069340D+01 MO Center= -5.1D-02, -1.0D+00, 7.8D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566478 1 C s 2 0.453237 1 C s 10 0.067916 1 C s 6 0.028114 1 C s Vector 7 Occ=2.000000D+00 E=-1.069171D+01 MO Center= -1.2D-01, 1.2D+00, -7.0D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566483 4 C s 89 0.453293 4 C s 97 0.068995 4 C s 93 0.026733 4 C s Vector 8 Occ=2.000000D+00 E=-1.258586D+00 MO Center= -2.4D-01, -1.3D+00, 1.8D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.389838 2 O s 39 0.241006 2 O s 6 0.209704 1 C s 64 0.162897 3 N s 180 0.147639 7 N s 151 0.140053 6 N s 31 -0.133339 2 O s 93 0.104424 4 C s 10 0.096558 1 C s 2 -0.087713 1 C s Vector 9 Occ=2.000000D+00 E=-1.211850D+00 MO Center= -9.2D-02, 4.1D-02, 6.2D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.291096 2 O s 122 -0.229052 5 O s 151 -0.222530 6 N s 39 0.212271 2 O s 93 -0.205652 4 C s 126 -0.176838 5 O s 64 -0.149852 3 N s 180 -0.121596 7 N s 31 -0.099642 2 O s 97 -0.098141 4 C s Vector 10 Occ=2.000000D+00 E=-1.151873D+00 MO Center= -3.3D-02, 1.1D+00, -9.3D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.391471 5 O s 126 0.260033 5 O s 180 -0.202836 7 N s 151 -0.171062 6 N s 118 -0.134796 5 O s 35 0.127689 2 O s 93 0.112252 4 C s 95 0.109521 4 C py 91 0.093448 4 C py 6 -0.088523 1 C s Vector 11 Occ=2.000000D+00 E=-1.048092D+00 MO Center= -2.6D-01, 7.4D-02, -4.8D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.424886 3 N s 151 -0.228803 6 N s 68 0.176479 3 N s 180 -0.172371 7 N s 60 -0.145722 3 N s 155 -0.125829 6 N s 59 -0.093894 3 N s 184 -0.085163 7 N s 147 0.080996 6 N s 7 -0.078421 1 C px Vector 12 Occ=2.000000D+00 E=-9.448630D-01 MO Center= 6.2D-01, -1.9D-02, 1.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.300560 6 N s 180 -0.290017 7 N s 6 -0.221366 1 C s 155 0.147412 6 N s 122 -0.136351 5 O s 93 0.134328 4 C s 184 -0.128286 7 N s 147 -0.101607 6 N s 176 0.097704 7 N s 7 -0.096934 1 C px Vector 13 Occ=2.000000D+00 E=-7.677630D-01 MO Center= 1.4D-01, 3.5D-01, -1.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.268919 4 C s 152 -0.200293 6 N px 65 0.167544 3 N px 215 -0.148795 9 H s 148 -0.137315 6 N px 225 -0.132216 10 H s 61 0.116862 3 N px 64 -0.112855 3 N s 68 -0.107488 3 N s 214 -0.106787 9 H s Vector 14 Occ=2.000000D+00 E=-7.506719D-01 MO Center= -1.8D-01, -9.3D-01, 2.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.265959 1 C s 37 0.177526 2 O py 180 -0.167769 7 N s 66 -0.142172 3 N py 36 0.136979 2 O px 153 0.134856 6 N py 205 -0.121318 8 H s 33 0.119942 2 O py 41 0.118461 2 O py 94 0.102605 4 C px Vector 15 Occ=2.000000D+00 E=-7.005876D-01 MO Center= -5.4D-01, -6.4D-01, 8.8D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.202273 3 N py 8 -0.180477 1 C py 36 0.175086 2 O px 62 0.133206 3 N py 93 0.132647 4 C s 65 -0.131643 3 N px 4 -0.120045 1 C py 7 0.118395 1 C px 32 0.118454 2 O px 70 0.116864 3 N py Vector 16 Occ=2.000000D+00 E=-6.163406D-01 MO Center= -2.6D-02, -2.5D-01, 1.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.166096 3 N px 153 -0.165547 6 N py 182 0.146978 7 N py 94 -0.144242 4 C px 215 -0.137018 9 H s 7 -0.133685 1 C px 61 0.111733 3 N px 181 0.111610 7 N px 38 -0.108467 2 O pz 149 -0.108171 6 N py Vector 17 Occ=2.000000D+00 E=-6.026242D-01 MO Center= 1.2D-01, 7.2D-02, 1.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.153022 6 N px 9 0.143019 1 C pz 67 0.140536 3 N pz 225 0.125108 10 H s 38 0.120667 2 O pz 94 -0.120949 4 C px 96 0.112300 4 C pz 215 -0.111917 9 H s 71 0.109105 3 N pz 154 0.108340 6 N pz Vector 18 Occ=2.000000D+00 E=-5.832943D-01 MO Center= 4.6D-01, -3.9D-03, -1.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.170425 10 H s 152 0.166158 6 N px 153 0.146492 6 N py 37 -0.134482 2 O py 65 0.118848 3 N px 182 -0.118879 7 N py 8 0.115640 1 C py 224 0.113780 10 H s 148 0.112568 6 N px 69 0.098491 3 N px Vector 19 Occ=2.000000D+00 E=-5.446592D-01 MO Center= -3.5D-01, 1.8D-01, -4.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.236217 5 O s 124 0.217390 5 O py 39 0.189969 2 O s 93 -0.183906 4 C s 122 0.183988 5 O s 37 -0.176087 2 O py 120 0.153262 5 O py 41 -0.140667 2 O py 128 0.138116 5 O py 35 0.136098 2 O s Vector 20 Occ=2.000000D+00 E=-5.239447D-01 MO Center= -3.8D-01, 4.5D-01, -8.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.210806 2 O pz 124 0.200506 5 O py 126 0.200286 5 O s 42 0.169881 2 O pz 95 -0.161384 4 C py 122 0.160502 5 O s 34 0.141997 2 O pz 120 0.142626 5 O py 128 0.129097 5 O py 39 -0.127273 2 O s Vector 21 Occ=2.000000D+00 E=-4.872783D-01 MO Center= -2.9D-01, -9.8D-01, 2.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.249786 2 O px 40 0.206068 2 O px 32 0.168864 2 O px 37 -0.164276 2 O py 41 -0.153885 2 O py 38 0.136134 2 O pz 42 0.131344 2 O pz 96 -0.114170 4 C pz 125 -0.114517 5 O pz 33 -0.111753 2 O py Vector 22 Occ=2.000000D+00 E=-4.324453D-01 MO Center= 2.4D-01, 3.2D-01, -9.3D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.227410 5 O pz 183 -0.216007 7 N pz 129 0.192815 5 O pz 154 -0.178611 6 N pz 187 -0.174733 7 N pz 38 0.156353 2 O pz 121 0.152220 5 O pz 158 -0.150374 6 N pz 42 0.139127 2 O pz 179 -0.139582 7 N pz Vector 23 Occ=2.000000D+00 E=-4.235402D-01 MO Center= 8.9D-01, -1.6D-01, 8.1D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.269850 7 N px 180 0.255126 7 N s 185 0.230245 7 N px 184 0.215661 7 N s 177 0.189107 7 N px 123 0.142410 5 O px 182 -0.140495 7 N py 6 -0.137290 1 C s 151 -0.126859 6 N s 127 0.121359 5 O px Vector 24 Occ=2.000000D+00 E=-3.991084D-01 MO Center= -3.7D-01, 1.7D-03, 1.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.320708 3 N pz 71 0.293462 3 N pz 63 0.207070 3 N pz 154 -0.185621 6 N pz 158 -0.168437 6 N pz 38 -0.153651 2 O pz 42 -0.136649 2 O pz 125 -0.122023 5 O pz 150 -0.119037 6 N pz 129 -0.105321 5 O pz Vector 25 Occ=2.000000D+00 E=-3.573193D-01 MO Center= -1.4D-01, 1.4D+00, -1.6D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.348123 5 O px 127 0.316703 5 O px 119 0.235878 5 O px 184 -0.175456 7 N s 66 0.138455 3 N py 159 -0.131999 6 N s 112 0.130740 4 C dxy 181 -0.114265 7 N px 124 0.104274 5 O py 182 0.102223 7 N py Vector 26 Occ=2.000000D+00 E=-2.933610D-01 MO Center= 3.7D-01, 2.9D-01, 4.0D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.244428 6 N pz 154 0.237478 6 N pz 183 -0.224831 7 N pz 125 -0.219290 5 O pz 187 -0.218313 7 N pz 129 -0.203785 5 O pz 9 -0.179762 1 C pz 13 -0.163692 1 C pz 150 0.154773 6 N pz 121 -0.147245 5 O pz Vector 27 Occ=0.000000D+00 E=-2.512609D-02 MO Center= -2.3D+00, -1.8D+00, 4.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.396124 8 H s 188 -1.203818 7 N s 217 1.133612 9 H s 101 -0.722515 4 C s 16 0.689662 1 C py 15 0.527064 1 C px 206 0.348962 8 H s 73 0.302741 3 N px 72 -0.283268 3 N s 103 0.276377 4 C py Vector 28 Occ=0.000000D+00 E= 6.759644D-03 MO Center= 1.2D+00, 8.0D-01, -6.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 2.007077 10 H s 188 -1.449452 7 N s 207 -1.197539 8 H s 14 1.110007 1 C s 160 -1.036936 6 N px 72 -1.026319 3 N s 217 0.924965 9 H s 161 -0.834008 6 N py 226 0.716096 10 H s 101 -0.560028 4 C s Vector 29 Occ=0.000000D+00 E= 1.428003D-02 MO Center= -9.0D-01, -2.2D-01, 8.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.719152 9 H s 227 -1.590229 10 H s 73 1.563901 3 N px 14 -1.479606 1 C s 207 -1.304264 8 H s 188 1.245168 7 N s 160 1.175737 6 N px 216 0.831268 9 H s 10 -0.755198 1 C s 102 0.682089 4 C px Vector 30 Occ=0.000000D+00 E= 3.949868D-02 MO Center= -3.8D-01, -4.5D-01, 2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.302269 1 C s 16 1.953757 1 C py 17 1.452091 1 C pz 72 -1.275897 3 N s 73 -0.991187 3 N px 101 -0.932870 4 C s 104 0.919287 4 C pz 103 0.898545 4 C py 97 0.851589 4 C s 159 0.764744 6 N s Vector 31 Occ=0.000000D+00 E= 4.482739D-02 MO Center= 2.4D-01, -4.8D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.245788 1 C s 101 4.942311 4 C s 72 -2.929100 3 N s 159 -2.080280 6 N s 188 -2.026680 7 N s 10 1.856614 1 C s 227 -1.486100 10 H s 97 1.291204 4 C s 130 -1.202511 5 O s 43 -1.131616 2 O s Vector 32 Occ=0.000000D+00 E= 5.971377D-02 MO Center= 6.3D-01, 4.7D-01, -3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.434136 1 C px 16 -2.299355 1 C py 103 -2.133414 4 C py 130 2.118028 5 O s 14 -1.885853 1 C s 72 1.705964 3 N s 217 1.652062 9 H s 101 -1.595605 4 C s 188 -1.565417 7 N s 97 -1.340352 4 C s Vector 33 Occ=0.000000D+00 E= 6.581660D-02 MO Center= -9.3D-01, -5.3D-01, 1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.018180 3 N s 15 4.401901 1 C px 14 -3.892871 1 C s 102 -1.951568 4 C px 130 -1.958697 5 O s 207 1.904081 8 H s 103 1.676010 4 C py 43 1.365692 2 O s 190 1.337687 7 N py 74 -1.188109 3 N py Vector 34 Occ=0.000000D+00 E= 6.699569D-02 MO Center= 1.0D-01, -5.2D-01, 1.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 1.856341 3 N s 14 -1.448124 1 C s 130 -1.303703 5 O s 103 1.231998 4 C py 188 0.989327 7 N s 207 0.845867 8 H s 73 0.755144 3 N px 10 -0.652700 1 C s 13 0.636124 1 C pz 159 -0.579486 6 N s Vector 35 Occ=0.000000D+00 E= 8.054289D-02 MO Center= -2.8D-01, 2.5D-01, -2.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.366900 1 C py 104 -1.896913 4 C pz 17 1.760115 1 C pz 14 1.501725 1 C s 101 -1.465247 4 C s 72 -1.427934 3 N s 43 1.407098 2 O s 188 -1.065736 7 N s 207 0.900364 8 H s 191 -0.683571 7 N pz Vector 36 Occ=0.000000D+00 E= 8.467774D-02 MO Center= -2.0D-01, 8.7D-01, 3.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.274971 4 C s 159 -2.800071 6 N s 188 2.110524 7 N s 14 -1.965393 1 C s 102 1.871077 4 C px 16 -1.734252 1 C py 104 1.474865 4 C pz 15 -1.166257 1 C px 206 -0.763761 8 H s 103 -0.751875 4 C py Vector 37 Occ=0.000000D+00 E= 9.259103D-02 MO Center= -5.5D-01, -6.9D-01, 3.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.524257 1 C s 101 -4.728801 4 C s 159 4.563225 6 N s 207 -3.599132 8 H s 103 3.400774 4 C py 16 -3.349041 1 C py 43 -3.310517 2 O s 72 2.563141 3 N s 160 -2.555076 6 N px 15 -2.244177 1 C px Vector 38 Occ=0.000000D+00 E= 1.040871D-01 MO Center= -5.0D-01, 9.3D-01, 2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 7.230095 4 C px 159 -7.153863 6 N s 72 5.551634 3 N s 217 3.998602 9 H s 14 -3.220982 1 C s 15 3.018596 1 C px 227 -2.749596 10 H s 101 2.308504 4 C s 43 1.556148 2 O s 188 -1.127957 7 N s Vector 39 Occ=0.000000D+00 E= 1.142196D-01 MO Center= 4.2D-01, -1.2D-01, -3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.387799 4 C s 14 -18.478702 1 C s 188 18.161918 7 N s 159 -14.665823 6 N s 16 -10.505917 1 C py 103 -8.631344 4 C py 161 4.381497 6 N py 190 3.940682 7 N py 189 -2.351985 7 N px 15 -2.265334 1 C px Vector 40 Occ=0.000000D+00 E= 1.272671D-01 MO Center= -6.5D-01, -4.0D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.357269 4 C s 14 -7.301827 1 C s 73 -4.294662 3 N px 97 2.612274 4 C s 15 2.594106 1 C px 74 -2.520431 3 N py 103 -2.342987 4 C py 10 1.934869 1 C s 217 -1.813302 9 H s 159 -1.459672 6 N s Vector 41 Occ=0.000000D+00 E= 1.390668D-01 MO Center= 1.3D-01, -1.3D-02, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.382375 7 N s 159 -5.722724 6 N s 101 -4.792252 4 C s 14 4.338117 1 C s 161 3.524478 6 N py 190 2.501944 7 N py 74 2.146230 3 N py 73 1.751436 3 N px 217 1.483579 9 H s 10 -1.297151 1 C s Vector 42 Occ=0.000000D+00 E= 1.431526D-01 MO Center= -8.9D-01, 2.3D-01, -4.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.662620 1 C s 101 -10.378018 4 C s 16 5.207642 1 C py 103 4.025965 4 C py 217 -3.372498 9 H s 73 -2.982225 3 N px 159 2.615969 6 N s 74 2.408652 3 N py 10 2.109725 1 C s 155 -1.571693 6 N s Vector 43 Occ=0.000000D+00 E= 1.510024D-01 MO Center= 1.8D+00, 1.1D+00, 4.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 6.570507 6 N px 73 4.546546 3 N px 227 -4.266797 10 H s 72 4.010589 3 N s 226 -2.693265 10 H s 97 2.374600 4 C s 217 2.203736 9 H s 161 2.166353 6 N py 216 1.698369 9 H s 10 -1.338108 1 C s Vector 44 Occ=0.000000D+00 E= 1.777535D-01 MO Center= -1.8D-01, -6.3D-01, -9.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.562081 4 C s 188 -7.156963 7 N s 159 4.574128 6 N s 161 -3.886923 6 N py 15 -3.497234 1 C px 190 -2.925872 7 N py 16 -2.842271 1 C py 72 -2.636071 3 N s 14 -2.161007 1 C s 189 2.103886 7 N px Vector 45 Occ=0.000000D+00 E= 1.894972D-01 MO Center= 5.2D-01, -3.3D-01, -2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -2.973218 6 N s 101 2.794205 4 C s 189 2.307674 7 N px 206 2.255633 8 H s 160 -2.180455 6 N px 43 -2.073276 2 O s 161 1.999347 6 N py 103 -1.931289 4 C py 97 -1.727577 4 C s 72 -1.649907 3 N s Vector 46 Occ=0.000000D+00 E= 1.961399D-01 MO Center= 6.4D-02, -7.2D-01, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -4.692432 4 C s 10 4.491072 1 C s 14 3.526500 1 C s 74 3.012252 3 N py 159 2.845664 6 N s 97 -2.809217 4 C s 15 -2.571674 1 C px 102 2.196442 4 C px 72 1.871502 3 N s 207 -1.819707 8 H s Vector 47 Occ=0.000000D+00 E= 1.998446D-01 MO Center= 4.6D-01, 6.0D-02, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.689743 3 N s 97 -5.347199 4 C s 101 -4.308880 4 C s 159 3.366362 6 N s 73 2.249424 3 N px 189 2.084894 7 N px 14 -1.630875 1 C s 188 -1.623722 7 N s 75 -1.560425 3 N pz 160 -1.509834 6 N px Vector 48 Occ=0.000000D+00 E= 2.086741D-01 MO Center= -4.6D-01, -6.0D-01, 6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.298923 3 N s 101 -7.859258 4 C s 159 6.633192 6 N s 14 -5.352081 1 C s 10 -4.374468 1 C s 97 -2.734481 4 C s 207 2.462843 8 H s 15 2.442413 1 C px 216 -2.340581 9 H s 16 1.903709 1 C py Vector 49 Occ=0.000000D+00 E= 2.204390D-01 MO Center= 6.3D-01, -2.6D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.552574 1 C px 102 -3.503041 4 C px 161 3.267319 6 N py 72 -3.187799 3 N s 74 -2.843254 3 N py 159 2.516490 6 N s 191 2.250593 7 N pz 73 -1.993268 3 N px 188 1.823941 7 N s 16 1.785557 1 C py Vector 50 Occ=0.000000D+00 E= 2.290925D-01 MO Center= 3.3D-01, -6.3D-01, 8.6D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.765228 1 C s 16 4.974991 1 C py 190 -4.407710 7 N py 74 4.084836 3 N py 101 -3.915098 4 C s 72 -2.956986 3 N s 160 2.551847 6 N px 10 2.401616 1 C s 15 -2.410164 1 C px 159 2.116148 6 N s Vector 51 Occ=0.000000D+00 E= 2.487858D-01 MO Center= 4.0D-02, -6.7D-01, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.978362 6 N s 15 -3.532363 1 C px 190 -3.446273 7 N py 73 3.220075 3 N px 97 -3.122622 4 C s 188 -3.107495 7 N s 216 2.824080 9 H s 16 -2.463409 1 C py 72 -2.260062 3 N s 14 -2.241602 1 C s Vector 52 Occ=0.000000D+00 E= 2.502119D-01 MO Center= -1.4D-01, -1.2D+00, 4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.545376 1 C s 159 -4.798175 6 N s 16 4.761109 1 C py 10 4.163525 1 C s 161 3.323152 6 N py 101 -3.303407 4 C s 97 2.877124 4 C s 15 2.843450 1 C px 73 -2.554613 3 N px 45 -2.490108 2 O py Vector 53 Occ=0.000000D+00 E= 2.648451D-01 MO Center= -2.1D-01, 5.0D-01, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 13.647933 6 N s 73 -7.057974 3 N px 188 -5.768199 7 N s 216 -5.653194 9 H s 14 5.324411 1 C s 226 -4.929381 10 H s 10 4.307178 1 C s 97 4.020657 4 C s 160 2.730874 6 N px 217 -2.581332 9 H s Vector 54 Occ=0.000000D+00 E= 2.691654D-01 MO Center= 2.8D-01, -1.1D+00, -9.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.767683 6 N s 72 -7.462266 3 N s 206 -5.738365 8 H s 43 5.051908 2 O s 190 -4.616930 7 N py 44 -3.232025 2 O px 102 -2.658078 4 C px 188 -2.594731 7 N s 46 2.436880 2 O pz 16 2.081928 1 C py Vector 55 Occ=0.000000D+00 E= 2.735259D-01 MO Center= 4.5D-02, -5.5D-01, -8.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.267368 6 N s 188 -6.052730 7 N s 190 -5.512797 7 N py 43 -4.554449 2 O s 161 -4.114361 6 N py 72 3.255932 3 N s 45 -2.620646 2 O py 97 2.358088 4 C s 16 2.300099 1 C py 216 -2.156970 9 H s Vector 56 Occ=0.000000D+00 E= 2.861881D-01 MO Center= -1.6D-01, -2.3D-01, 3.5D-04, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 13.756852 6 N s 101 -12.424314 4 C s 188 -11.699804 7 N s 14 9.637446 1 C s 72 4.188449 3 N s 160 -3.392181 6 N px 43 -3.260875 2 O s 74 3.254284 3 N py 97 -3.171171 4 C s 190 -2.770253 7 N py Vector 57 Occ=0.000000D+00 E= 2.904768D-01 MO Center= -3.4D-01, -2.6D-03, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -14.967647 7 N s 159 14.254019 6 N s 72 -11.228908 3 N s 14 9.173813 1 C s 190 -5.862756 7 N py 101 -5.549228 4 C s 216 4.575141 9 H s 16 4.470907 1 C py 10 4.073336 1 C s 161 -3.379399 6 N py Vector 58 Occ=0.000000D+00 E= 2.971220D-01 MO Center= 6.5D-01, 7.8D-02, -7.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.857776 7 N s 159 -13.090117 6 N s 161 11.700986 6 N py 190 8.542218 7 N py 102 -5.182087 4 C px 73 3.610411 3 N px 226 -3.610279 10 H s 43 -3.137501 2 O s 216 2.922502 9 H s 44 2.866616 2 O px Vector 59 Occ=0.000000D+00 E= 3.198139D-01 MO Center= -4.1D-01, 1.5D+00, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.145714 1 C s 101 -3.513360 4 C s 159 3.006151 6 N s 104 -2.928203 4 C pz 43 -2.720170 2 O s 133 2.465375 5 O pz 17 2.405523 1 C pz 103 1.947403 4 C py 46 -1.689119 2 O pz 72 -1.680258 3 N s Vector 60 Occ=0.000000D+00 E= 3.259066D-01 MO Center= 2.7D-01, 5.5D-01, -4.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.453405 3 N s 14 -8.199761 1 C s 101 7.801454 4 C s 160 6.911772 6 N px 73 6.835238 3 N px 159 -6.663164 6 N s 161 4.576380 6 N py 226 -4.548760 10 H s 155 3.728035 6 N s 103 -3.584971 4 C py Vector 61 Occ=0.000000D+00 E= 3.392864D-01 MO Center= -3.4D-02, 1.6D+00, 3.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.378651 6 N s 188 -9.576730 7 N s 190 -5.073009 7 N py 160 4.484693 6 N px 14 -4.432742 1 C s 161 -4.412769 6 N py 102 -3.239684 4 C px 131 3.096861 5 O px 10 -2.699790 1 C s 189 -2.642385 7 N px Vector 62 Occ=0.000000D+00 E= 3.426321D-01 MO Center= 5.0D-02, 9.4D-01, -3.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 32.871987 6 N s 188 -29.511590 7 N s 14 17.487553 1 C s 101 -16.291129 4 C s 103 8.730165 4 C py 190 -8.147629 7 N py 161 -7.079883 6 N py 97 -5.630536 4 C s 10 5.384640 1 C s 16 4.936741 1 C py Vector 63 Occ=0.000000D+00 E= 3.535308D-01 MO Center= 2.3D-01, 1.6D-02, -8.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 24.219184 7 N s 101 21.481288 4 C s 159 -20.246475 6 N s 14 -18.610725 1 C s 16 -12.915079 1 C py 103 -9.356085 4 C py 190 8.261992 7 N py 160 -6.646728 6 N px 130 -5.986849 5 O s 226 4.732562 10 H s Vector 64 Occ=0.000000D+00 E= 3.754637D-01 MO Center= 4.3D-02, -6.9D-01, -4.1D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -8.647088 4 C s 43 8.391836 2 O s 188 -5.510427 7 N s 14 4.624184 1 C s 97 -4.031032 4 C s 72 3.883436 3 N s 16 3.635855 1 C py 160 -3.506802 6 N px 189 3.357245 7 N px 103 3.070443 4 C py Vector 65 Occ=0.000000D+00 E= 3.831590D-01 MO Center= 3.7D-01, -1.9D-01, -7.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -11.874901 7 N s 159 11.539245 6 N s 160 -8.901139 6 N px 43 8.498541 2 O s 72 -6.628714 3 N s 73 -4.933777 3 N px 10 4.414249 1 C s 226 4.392668 10 H s 189 4.099322 7 N px 161 -3.506885 6 N py Vector 66 Occ=0.000000D+00 E= 3.986244D-01 MO Center= -2.2D-01, 1.2D+00, -7.1D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 9.691207 5 O s 188 -9.471110 7 N s 97 -5.988502 4 C s 161 -4.855779 6 N py 74 -4.800426 3 N py 159 3.491132 6 N s 132 -3.390540 5 O py 101 -2.912261 4 C s 226 2.747731 10 H s 15 2.216164 1 C px Vector 67 Occ=0.000000D+00 E= 4.651475D-01 MO Center= -4.6D-01, -1.7D-02, -1.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 5.382267 9 H s 72 -4.046762 3 N s 101 3.764182 4 C s 130 -3.590639 5 O s 159 -3.392941 6 N s 226 3.400985 10 H s 188 3.226742 7 N s 15 -3.093666 1 C px 12 -2.804783 1 C py 73 2.741720 3 N px Vector 68 Occ=0.000000D+00 E= 5.083693D-01 MO Center= -9.1D-03, 4.2D-01, 4.4D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.400669 6 N s 188 -14.189863 7 N s 97 -13.088976 4 C s 10 9.089287 1 C s 101 -7.510085 4 C s 190 -6.198902 7 N py 14 5.697189 1 C s 130 5.215722 5 O s 161 -4.474066 6 N py 43 -4.256097 2 O s Vector 69 Occ=0.000000D+00 E= 5.255256D-01 MO Center= -8.7D-01, -1.5D+00, 2.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.234971 6 N s 101 -5.615176 4 C s 188 -5.523611 7 N s 206 -4.978762 8 H s 14 4.259375 1 C s 216 -3.053781 9 H s 73 -2.932498 3 N px 16 2.677048 1 C py 190 -2.687895 7 N py 103 2.076366 4 C py Vector 70 Occ=0.000000D+00 E= 5.321959D-01 MO Center= -4.8D-02, -3.3D-01, 4.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.993729 6 N s 97 6.447866 4 C s 101 4.246661 4 C s 11 3.824048 1 C px 184 -3.060973 7 N s 43 2.165342 2 O s 14 -2.153445 1 C s 190 2.158410 7 N py 93 -1.780356 4 C s 74 -1.611290 3 N py Vector 71 Occ=0.000000D+00 E= 5.548012D-01 MO Center= -1.3D-01, -5.7D-01, 1.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 22.361873 1 C s 97 11.255465 4 C s 72 -10.594998 3 N s 14 8.794963 1 C s 188 -8.499790 7 N s 6 -5.782837 1 C s 43 -3.948802 2 O s 68 -3.938966 3 N s 159 3.734043 6 N s 101 3.213286 4 C s Vector 72 Occ=0.000000D+00 E= 5.697169D-01 MO Center= -3.2D-01, -1.5D-01, 2.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 3.245137 3 N px 97 -3.051896 4 C s 184 2.736531 7 N s 15 -2.542974 1 C px 11 -2.417336 1 C px 74 2.068048 3 N py 161 -2.072398 6 N py 10 -1.912920 1 C s 12 -1.917053 1 C py 216 1.881375 9 H s Vector 73 Occ=0.000000D+00 E= 5.974572D-01 MO Center= -3.2D-01, -5.1D-01, -1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.739911 1 C s 72 -5.990805 3 N s 14 5.151653 1 C s 97 4.412797 4 C s 68 -4.101448 3 N s 99 -3.215597 4 C py 11 -2.833193 1 C px 184 2.628676 7 N s 160 2.588167 6 N px 155 -2.537367 6 N s Vector 74 Occ=0.000000D+00 E= 6.095148D-01 MO Center= 7.0D-01, -4.5D-02, -2.4D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.518919 7 N s 72 7.642578 3 N s 14 -7.395776 1 C s 101 6.433345 4 C s 97 6.378812 4 C s 68 5.771101 3 N s 226 -4.966007 10 H s 16 -4.867435 1 C py 159 -4.887011 6 N s 130 -4.090220 5 O s Vector 75 Occ=0.000000D+00 E= 6.273354D-01 MO Center= 1.5D-02, -3.4D-01, -1.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.042415 4 C s 159 -11.209434 6 N s 188 9.789683 7 N s 99 -7.459198 4 C py 10 -6.843415 1 C s 72 -6.203670 3 N s 155 -5.300194 6 N s 68 -4.681235 3 N s 161 4.111794 6 N py 160 4.025885 6 N px Vector 76 Occ=0.000000D+00 E= 6.414206D-01 MO Center= -1.3D-01, 6.9D-01, -5.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.769984 6 N s 226 -4.991759 10 H s 216 4.927706 9 H s 73 4.842511 3 N px 97 -4.710901 4 C s 102 -4.140073 4 C px 101 -3.903867 4 C s 161 3.751782 6 N py 98 -2.997598 4 C px 155 2.374507 6 N s Vector 77 Occ=0.000000D+00 E= 6.652148D-01 MO Center= -1.9D-01, 6.1D-01, 1.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -5.667219 6 N s 72 5.429628 3 N s 216 -5.162396 9 H s 73 -3.599059 3 N px 102 3.558160 4 C px 226 3.519672 10 H s 68 3.327128 3 N s 10 3.261366 1 C s 161 -2.874996 6 N py 97 2.659340 4 C s Vector 78 Occ=0.000000D+00 E= 6.707149D-01 MO Center= 4.2D-01, 9.7D-02, 2.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.256751 4 C s 11 -4.389230 1 C px 130 -4.407329 5 O s 101 4.319835 4 C s 68 4.210770 3 N s 188 4.062183 7 N s 43 -3.877631 2 O s 99 3.715340 4 C py 93 -3.263128 4 C s 184 2.957805 7 N s Vector 79 Occ=0.000000D+00 E= 6.972461D-01 MO Center= -7.5D-01, -5.1D-01, -6.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.691664 3 N s 10 -8.656851 1 C s 14 -7.568739 1 C s 184 -4.372274 7 N s 155 -4.335873 6 N s 98 4.099187 4 C px 6 3.203814 1 C s 159 -2.974665 6 N s 73 2.500946 3 N px 43 2.309617 2 O s Vector 80 Occ=0.000000D+00 E= 7.140593D-01 MO Center= -4.0D-03, 2.3D-01, -8.4D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.869281 4 C s 12 -4.865864 1 C py 98 -3.930826 4 C px 159 3.293093 6 N s 70 -2.906358 3 N py 160 -2.864627 6 N px 39 -2.590807 2 O s 130 -2.362088 5 O s 68 -2.175286 3 N s 43 -2.145087 2 O s Vector 81 Occ=0.000000D+00 E= 7.229575D-01 MO Center= 1.0D-01, 2.6D-01, 1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.883290 3 N s 101 -3.640382 4 C s 14 3.578297 1 C s 12 -3.227028 1 C py 43 -3.088248 2 O s 69 2.185303 3 N px 184 1.895910 7 N s 188 -1.877689 7 N s 68 1.614902 3 N s 10 1.392828 1 C s Vector 82 Occ=0.000000D+00 E= 7.237719D-01 MO Center= -2.7D-01, -3.3D-01, 1.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.892869 4 C s 188 6.531039 7 N s 72 -5.876451 3 N s 14 -5.725916 1 C s 97 5.593801 4 C s 68 -4.685827 3 N s 73 -4.067513 3 N px 98 -3.142265 4 C px 216 -2.989713 9 H s 12 2.671893 1 C py Vector 83 Occ=0.000000D+00 E= 7.428184D-01 MO Center= -2.4D-01, 4.8D-01, -4.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.052105 4 C s 14 -6.071263 1 C s 99 5.388977 4 C py 130 -5.332229 5 O s 97 5.242822 4 C s 155 3.851362 6 N s 159 -3.700196 6 N s 12 2.859867 1 C py 103 -2.702240 4 C py 10 2.583214 1 C s Vector 84 Occ=0.000000D+00 E= 7.681089D-01 MO Center= 1.0D-01, 4.5D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -5.267485 6 N s 68 5.052768 3 N s 101 2.874771 4 C s 43 2.524721 2 O s 11 2.299340 1 C px 72 2.207187 3 N s 99 1.907708 4 C py 188 -1.907899 7 N s 98 1.838394 4 C px 155 1.752306 6 N s Vector 85 Occ=0.000000D+00 E= 7.868394D-01 MO Center= 5.3D-02, -7.4D-02, -2.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.636209 6 N s 155 -5.821183 6 N s 101 -5.608161 4 C s 43 -4.149048 2 O s 14 3.373357 1 C s 68 -3.339127 3 N s 11 -3.179263 1 C px 160 -2.954460 6 N px 15 -2.473662 1 C px 10 2.239521 1 C s Vector 86 Occ=0.000000D+00 E= 7.965578D-01 MO Center= 5.3D-01, -5.4D-01, 2.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.147073 6 N s 97 -4.946062 4 C s 155 -4.066913 6 N s 161 -4.057172 6 N py 43 3.979381 2 O s 12 3.811806 1 C py 99 2.977198 4 C py 226 2.901220 10 H s 160 -2.529221 6 N px 188 -2.463340 7 N s Vector 87 Occ=0.000000D+00 E= 8.189215D-01 MO Center= 1.5D-01, -1.2D-01, 2.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.885157 3 N s 72 -7.250778 3 N s 159 6.336306 6 N s 97 -6.063373 4 C s 160 -5.983521 6 N px 226 4.635000 10 H s 73 -3.246608 3 N px 161 -3.143223 6 N py 64 -3.094855 3 N s 188 -2.970509 7 N s Vector 88 Occ=0.000000D+00 E= 8.316972D-01 MO Center= -4.3D-02, 2.4D-01, 2.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.090857 7 N s 155 8.475261 6 N s 10 -7.320887 1 C s 72 6.696553 3 N s 73 5.728569 3 N px 68 -5.151119 3 N s 160 4.514992 6 N px 216 3.908162 9 H s 188 -3.384942 7 N s 98 -2.924296 4 C px Vector 89 Occ=0.000000D+00 E= 8.394596D-01 MO Center= 1.5D-01, 1.7D-01, -2.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.008674 1 C s 68 -9.510862 3 N s 97 8.220618 4 C s 184 -2.699093 7 N s 12 2.645763 1 C py 130 -2.601205 5 O s 14 2.354997 1 C s 155 -2.320637 6 N s 161 2.252905 6 N py 226 -2.170418 10 H s Vector 90 Occ=0.000000D+00 E= 8.508507D-01 MO Center= 1.2D+00, -6.2D-01, 3.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.058669 7 N s 159 17.129474 6 N s 101 -8.089986 4 C s 14 8.042295 1 C s 97 -6.558126 4 C s 160 -4.800616 6 N px 161 -4.518646 6 N py 10 4.472481 1 C s 43 2.656167 2 O s 103 2.664035 4 C py Vector 91 Occ=0.000000D+00 E= 8.673208D-01 MO Center= 8.2D-01, -2.3D-01, -1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.763809 7 N s 159 -9.622381 6 N s 101 5.835273 4 C s 14 -5.275225 1 C s 68 3.690253 3 N s 10 -2.647010 1 C s 16 -2.594432 1 C py 184 -2.577011 7 N s 43 -2.441349 2 O s 12 -2.331154 1 C py Vector 92 Occ=0.000000D+00 E= 8.912371D-01 MO Center= 3.4D-01, -3.3D-01, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.276045 6 N s 155 -11.140326 6 N s 188 -9.238579 7 N s 184 7.732905 7 N s 97 5.671845 4 C s 101 -5.612517 4 C s 14 5.507170 1 C s 190 -4.502598 7 N py 186 4.306029 7 N py 157 3.003055 6 N py Vector 93 Occ=0.000000D+00 E= 9.261107D-01 MO Center= -1.3D-01, -5.6D-01, -7.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.667603 7 N s 159 -9.769618 6 N s 184 -9.306976 7 N s 155 7.989020 6 N s 101 6.031842 4 C s 72 -4.795919 3 N s 10 4.674029 1 C s 14 -4.571276 1 C s 190 4.389072 7 N py 130 -3.920830 5 O s Vector 94 Occ=0.000000D+00 E= 9.400949D-01 MO Center= 1.4D-01, -1.6D-01, 1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.425211 7 N s 10 -8.232785 1 C s 68 6.072519 3 N s 11 -6.018539 1 C px 155 -5.708377 6 N s 185 -5.323858 7 N px 188 3.715709 7 N s 98 3.439829 4 C px 14 2.895592 1 C s 159 -2.739163 6 N s Vector 95 Occ=0.000000D+00 E= 9.599307D-01 MO Center= 6.6D-01, 8.2D-02, 1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.466366 6 N s 188 -11.617886 7 N s 43 -5.014062 2 O s 12 -4.584567 1 C py 155 -4.566609 6 N s 190 -4.589414 7 N py 184 4.474072 7 N s 130 4.413768 5 O s 99 -4.217718 4 C py 14 4.097564 1 C s Vector 96 Occ=0.000000D+00 E= 9.645436D-01 MO Center= 2.3D-03, -1.2D+00, 3.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.138046 2 O s 12 4.157822 1 C py 159 -3.644034 6 N s 184 -3.661260 7 N s 155 3.086686 6 N s 72 2.854811 3 N s 10 -2.717893 1 C s 40 2.321233 2 O px 205 2.167232 8 H s 11 1.794779 1 C px Vector 97 Occ=0.000000D+00 E= 1.016603D+00 MO Center= -1.2D-02, 2.4D-02, -3.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -5.539850 7 N s 184 5.500015 7 N s 155 -4.948998 6 N s 159 3.807767 6 N s 68 -3.477122 3 N s 99 -3.410593 4 C py 130 3.108312 5 O s 97 2.496784 4 C s 14 2.261308 1 C s 101 -2.146898 4 C s Vector 98 Occ=0.000000D+00 E= 1.031215D+00 MO Center= -1.5D-01, -1.0D-01, -6.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.958188 4 C s 155 -5.693545 6 N s 69 -5.540084 3 N px 10 5.355442 1 C s 68 -4.561493 3 N s 184 -4.404931 7 N s 99 -4.225948 4 C py 101 3.474409 4 C s 43 -3.024274 2 O s 72 -2.612762 3 N s Vector 99 Occ=0.000000D+00 E= 1.057272D+00 MO Center= -1.9D-01, 3.6D-01, 4.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -6.510263 4 C py 97 6.235802 4 C s 126 4.638061 5 O s 130 4.034188 5 O s 39 3.821801 2 O s 68 -3.562808 3 N s 155 -3.539882 6 N s 93 -3.317488 4 C s 184 2.976279 7 N s 160 2.800214 6 N px Vector 100 Occ=0.000000D+00 E= 1.077430D+00 MO Center= -3.6D-02, 6.5D-01, 4.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 5.462864 3 N px 130 -5.399385 5 O s 99 4.773279 4 C py 68 4.603639 3 N s 43 -3.605024 2 O s 39 3.585508 2 O s 215 2.876513 9 H s 188 2.560236 7 N s 128 2.419706 5 O py 10 -2.159067 1 C s Vector 101 Occ=0.000000D+00 E= 1.096715D+00 MO Center= 1.5D-01, -2.8D-01, -1.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.210757 6 N s 184 -4.556470 7 N s 156 -4.279775 6 N px 10 3.569704 1 C s 43 -2.764144 2 O s 225 2.674285 10 H s 185 2.148333 7 N px 188 -2.125677 7 N s 68 2.086437 3 N s 97 -2.025451 4 C s Vector 102 Occ=0.000000D+00 E= 1.108423D+00 MO Center= -1.1D-02, -3.0D-01, 1.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.422345 7 N s 97 7.925127 4 C s 155 -7.066174 6 N s 68 -6.639255 3 N s 99 -5.522000 4 C py 11 -5.069090 1 C px 156 4.630710 6 N px 159 -4.386422 6 N s 188 4.345204 7 N s 72 -3.644784 3 N s Vector 103 Occ=0.000000D+00 E= 1.117880D+00 MO Center= -3.7D-01, -1.1D+00, -3.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.169274 7 N s 101 7.232666 4 C s 14 -7.180806 1 C s 43 -6.237147 2 O s 16 -6.080421 1 C py 97 -5.701499 4 C s 159 -5.277065 6 N s 68 5.225863 3 N s 155 3.629988 6 N s 10 -3.464225 1 C s Vector 104 Occ=0.000000D+00 E= 1.141313D+00 MO Center= -3.2D-01, -8.4D-01, 1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.042920 7 N s 155 -4.156997 6 N s 14 3.994497 1 C s 101 -3.969042 4 C s 159 3.650191 6 N s 11 -3.545086 1 C px 188 -3.010746 7 N s 16 2.907257 1 C py 39 -2.705421 2 O s 72 -1.875811 3 N s Vector 105 Occ=0.000000D+00 E= 1.169612D+00 MO Center= -3.2D-01, -8.0D-01, -1.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.395968 1 C s 68 -6.184137 3 N s 101 4.602727 4 C s 97 4.264926 4 C s 126 -3.852038 5 O s 39 -3.160043 2 O s 159 -3.117075 6 N s 14 -3.089954 1 C s 11 -2.740968 1 C px 156 2.611004 6 N px Vector 106 Occ=0.000000D+00 E= 1.181623D+00 MO Center= -2.9D-01, 7.9D-01, -4.7D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.715164 4 C s 68 -6.807374 3 N s 12 6.719385 1 C py 39 6.227131 2 O s 184 -5.328324 7 N s 10 4.394791 1 C s 69 -3.881654 3 N px 156 3.340932 6 N px 130 -2.759909 5 O s 11 2.637070 1 C px Vector 107 Occ=0.000000D+00 E= 1.220958D+00 MO Center= -3.9D-01, 1.8D+00, -1.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -2.180856 4 C s 68 2.020249 3 N s 129 -1.855770 5 O pz 12 -1.337171 1 C py 133 1.318631 5 O pz 104 -1.310154 4 C pz 72 1.204274 3 N s 126 1.186621 5 O s 71 -0.927206 3 N pz 17 0.840494 1 C pz Vector 108 Occ=0.000000D+00 E= 1.222959D+00 MO Center= -7.1D-02, 9.0D-01, 1.9D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.827926 7 N s 10 -5.957180 1 C s 11 -4.920543 1 C px 68 -4.342828 3 N s 97 3.873051 4 C s 99 -3.355574 4 C py 126 3.078328 5 O s 159 -2.728310 6 N s 12 -2.511699 1 C py 72 2.313595 3 N s Vector 109 Occ=0.000000D+00 E= 1.245439D+00 MO Center= -7.0D-02, 4.9D-01, 8.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.114995 1 C s 188 -6.675025 7 N s 97 -5.374653 4 C s 159 4.587801 6 N s 184 -4.132233 7 N s 14 3.387469 1 C s 70 2.450038 3 N py 126 2.230952 5 O s 161 -1.969572 6 N py 101 -1.827873 4 C s Vector 110 Occ=0.000000D+00 E= 1.275037D+00 MO Center= -2.2D-01, 3.6D-01, -2.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.913205 7 N s 11 -6.990953 1 C px 155 -4.517486 6 N s 39 -3.901992 2 O s 70 3.313037 3 N py 97 3.083011 4 C s 98 2.803275 4 C px 10 -2.618718 1 C s 68 -2.387875 3 N s 188 2.161795 7 N s Vector 111 Occ=0.000000D+00 E= 1.299265D+00 MO Center= -3.3D-01, -4.6D-03, -1.4D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.964882 4 C s 10 -7.113843 1 C s 126 -6.581074 5 O s 159 -6.492958 6 N s 188 5.516307 7 N s 70 -5.377482 3 N py 39 5.254014 2 O s 184 -5.027438 7 N s 11 4.779359 1 C px 98 -4.662457 4 C px Vector 112 Occ=0.000000D+00 E= 1.313650D+00 MO Center= -1.3D-02, -3.9D-01, 2.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -9.104334 4 C s 12 8.873784 1 C py 39 7.764058 2 O s 10 4.044671 1 C s 157 3.708350 6 N py 68 -3.593829 3 N s 70 3.438813 3 N py 126 -3.133448 5 O s 99 2.953085 4 C py 41 2.683252 2 O py Vector 113 Occ=0.000000D+00 E= 1.348916D+00 MO Center= 5.0D-01, -1.2D-01, 8.6D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.134536 6 N s 184 9.718334 7 N s 10 7.855226 1 C s 157 7.363828 6 N py 188 -6.883446 7 N s 97 -6.132502 4 C s 126 5.567378 5 O s 12 -5.063078 1 C py 99 -3.964214 4 C py 186 3.809283 7 N py Vector 114 Occ=0.000000D+00 E= 1.361664D+00 MO Center= -7.2D-02, -3.6D-01, 3.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.800973 7 N s 99 -3.780886 4 C py 126 3.571136 5 O s 157 3.309429 6 N py 68 -3.129245 3 N s 155 -3.097483 6 N s 39 -2.996651 2 O s 216 -1.836598 9 H s 10 1.739572 1 C s 11 -1.733800 1 C px Vector 115 Occ=0.000000D+00 E= 1.395092D+00 MO Center= -4.5D-01, -7.3D-01, 1.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.998050 1 C s 12 5.650383 1 C py 39 5.654232 2 O s 68 -5.143952 3 N s 159 3.629207 6 N s 72 -3.444421 3 N s 126 -3.388984 5 O s 188 -3.303473 7 N s 97 -3.216433 4 C s 11 -2.968411 1 C px Vector 116 Occ=0.000000D+00 E= 1.411667D+00 MO Center= -2.4D-01, 1.6D-01, 2.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.021960 4 C s 99 8.429546 4 C py 126 -7.540966 5 O s 10 7.119059 1 C s 68 6.626470 3 N s 155 4.424506 6 N s 159 -4.385325 6 N s 184 -4.337216 7 N s 130 -4.280512 5 O s 101 3.782140 4 C s Vector 117 Occ=0.000000D+00 E= 1.438930D+00 MO Center= -1.8D-01, 3.3D-01, -5.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.015787 4 C s 10 6.331990 1 C s 99 5.855606 4 C py 126 -5.741386 5 O s 155 4.592319 6 N s 226 -4.251230 10 H s 216 4.028347 9 H s 130 -3.717701 5 O s 69 3.579152 3 N px 184 -3.536021 7 N s Vector 118 Occ=0.000000D+00 E= 1.476221D+00 MO Center= -2.3D-01, -1.4D-01, 2.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -9.066022 5 O s 99 8.542534 4 C py 155 8.478718 6 N s 98 -6.858754 4 C px 159 6.121595 6 N s 156 -5.984655 6 N px 184 -3.717318 7 N s 130 -3.519337 5 O s 97 -3.321597 4 C s 10 -2.854053 1 C s Vector 119 Occ=0.000000D+00 E= 1.487983D+00 MO Center= -1.5D-01, -1.1D-01, -9.0D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.432551 1 C s 99 4.800275 4 C py 68 4.550040 3 N s 126 -4.041707 5 O s 188 -3.182118 7 N s 6 -2.290748 1 C s 161 -2.210882 6 N py 24 -2.172937 1 C dxx 72 2.124496 3 N s 130 -2.100830 5 O s Vector 120 Occ=0.000000D+00 E= 1.519682D+00 MO Center= 2.5D-01, 5.7D-01, -5.7D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.761462 4 C s 184 6.625559 7 N s 126 6.184970 5 O s 72 -4.908325 3 N s 99 -4.569293 4 C py 93 -4.360125 4 C s 157 4.113574 6 N py 114 -3.851087 4 C dyy 12 -3.268545 1 C py 101 3.191088 4 C s Vector 121 Occ=0.000000D+00 E= 1.541895D+00 MO Center= -1.4D-01, -4.8D-01, 5.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.022107 1 C s 97 7.299729 4 C s 68 -6.874082 3 N s 14 5.997406 1 C s 72 -5.771211 3 N s 6 -5.243488 1 C s 24 -5.238256 1 C dxx 70 -4.752260 3 N py 69 -4.495292 3 N px 39 3.989770 2 O s Vector 122 Occ=0.000000D+00 E= 1.556430D+00 MO Center= -5.7D-02, 9.3D-01, 3.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.862420 4 C s 10 7.054434 1 C s 72 -6.967133 3 N s 101 5.426658 4 C s 126 5.412568 5 O s 159 -5.271912 6 N s 68 -5.206726 3 N s 93 -5.040879 4 C s 70 4.640884 3 N py 111 -4.640429 4 C dxx Vector 123 Occ=0.000000D+00 E= 1.581361D+00 MO Center= -1.2D-01, 2.2D-01, -2.6D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.794466 4 C s 68 -7.235068 3 N s 99 -6.759586 4 C py 126 6.150037 5 O s 69 -5.765856 3 N px 188 5.507357 7 N s 159 -5.395654 6 N s 101 4.279438 4 C s 93 -4.128236 4 C s 155 -3.525628 6 N s Vector 124 Occ=0.000000D+00 E= 1.608120D+00 MO Center= 2.4D-01, 3.0D-01, 3.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.956980 4 C s 155 -9.657012 6 N s 99 -8.504583 4 C py 156 8.425504 6 N px 159 -6.817422 6 N s 188 6.526123 7 N s 126 6.230350 5 O s 225 -5.290646 10 H s 68 -5.105674 3 N s 98 5.104757 4 C px Vector 125 Occ=0.000000D+00 E= 1.654617D+00 MO Center= 8.2D-02, 1.1D-01, 3.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.313073 3 N s 155 -5.989975 6 N s 184 -4.765664 7 N s 69 4.361944 3 N px 156 3.499557 6 N px 11 2.945717 1 C px 215 2.916015 9 H s 64 -2.444650 3 N s 98 2.218197 4 C px 126 -1.916583 5 O s Vector 126 Occ=0.000000D+00 E= 1.662757D+00 MO Center= 2.1D-01, 2.2D-02, 3.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.947346 7 N s 39 2.688788 2 O s 26 -2.136481 1 C dxz 200 -1.795579 7 N dxz 68 1.783460 3 N s 157 1.135073 6 N py 206 -1.061593 8 H s 187 0.942157 7 N pz 11 -0.898642 1 C px 205 -0.881086 8 H s Vector 127 Occ=0.000000D+00 E= 1.729337D+00 MO Center= 4.6D-01, 3.4D-01, 1.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.814727 7 N s 39 -2.277046 2 O s 155 1.933236 6 N s 11 -1.876147 1 C px 12 -1.524501 1 C py 202 1.488623 7 N dyz 156 -1.479093 6 N px 70 1.410644 3 N py 173 1.359911 6 N dyz 93 -1.333435 4 C s Vector 128 Occ=0.000000D+00 E= 1.737838D+00 MO Center= -1.4D-01, 9.0D-01, 3.3D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.355485 3 N s 12 -6.022531 1 C py 69 5.846336 3 N px 10 -4.476790 1 C s 97 -4.074784 4 C s 184 3.871521 7 N s 72 3.795339 3 N s 156 -3.416072 6 N px 155 3.345741 6 N s 39 -3.193727 2 O s Vector 129 Occ=0.000000D+00 E= 1.814074D+00 MO Center= 2.0D-01, -5.4D-03, 1.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -7.985127 4 C s 68 7.936349 3 N s 184 4.291855 7 N s 10 -3.191801 1 C s 155 3.145431 6 N s 157 2.559304 6 N py 69 2.446783 3 N px 159 2.367917 6 N s 99 2.299526 4 C py 98 -1.977938 4 C px Vector 130 Occ=0.000000D+00 E= 1.854034D+00 MO Center= 1.2D-03, -8.1D-01, 1.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.581003 1 C s 155 -2.597750 6 N s 12 2.568262 1 C py 97 2.381449 4 C s 70 2.295424 3 N py 185 2.003560 7 N px 188 -1.823485 7 N s 98 1.637433 4 C px 68 -1.557228 3 N s 83 1.529843 3 N dxy Vector 131 Occ=0.000000D+00 E= 1.872088D+00 MO Center= -1.8D-02, -7.7D-02, 1.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.048851 7 N s 10 -8.131638 1 C s 159 -5.130647 6 N s 14 -4.910648 1 C s 11 -4.736574 1 C px 101 4.609836 4 C s 185 -4.249597 7 N px 188 4.013085 7 N s 68 3.850921 3 N s 70 3.735581 3 N py Vector 132 Occ=0.000000D+00 E= 1.933712D+00 MO Center= 2.6D-01, -3.0D-01, 1.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.601428 7 N s 155 -9.155026 6 N s 68 -7.519778 3 N s 157 5.276749 6 N py 186 5.093311 7 N py 159 4.595285 6 N s 97 4.330077 4 C s 188 -4.114641 7 N s 99 -3.775094 4 C py 10 -3.209947 1 C s Vector 133 Occ=0.000000D+00 E= 1.967967D+00 MO Center= 2.5D-01, 2.5D-01, 3.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.188893 7 N s 68 9.126421 3 N s 12 -3.637674 1 C py 186 2.859707 7 N py 188 -2.539965 7 N s 157 2.254289 6 N py 27 -2.024204 1 C dyy 180 -1.953798 7 N s 126 1.921389 5 O s 10 -1.905405 1 C s Vector 134 Occ=0.000000D+00 E= 1.982935D+00 MO Center= -2.0D-02, 2.7D-01, -4.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.761719 3 N s 155 7.184708 6 N s 184 2.442865 7 N s 27 -2.430390 1 C dyy 159 -2.346438 6 N s 12 -2.176840 1 C py 87 -2.015314 3 N dzz 39 1.793198 2 O s 215 -1.746519 9 H s 11 1.704790 1 C px Vector 135 Occ=0.000000D+00 E= 2.009617D+00 MO Center= 2.1D-01, -3.1D-01, 3.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.572879 7 N s 68 -4.558100 3 N s 11 -4.020358 1 C px 185 -3.827787 7 N px 155 -3.788609 6 N s 159 -3.783465 6 N s 156 3.326093 6 N px 98 2.705699 4 C px 188 2.628090 7 N s 97 2.337842 4 C s Vector 136 Occ=0.000000D+00 E= 2.028743D+00 MO Center= 4.2D-01, 2.8D-01, 9.1D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.234199 6 N s 159 -11.532148 6 N s 68 -11.383916 3 N s 188 6.481453 7 N s 184 -6.407008 7 N s 101 4.313621 4 C s 72 4.188095 3 N s 225 -4.202773 10 H s 160 3.882285 6 N px 14 -3.845135 1 C s Vector 137 Occ=0.000000D+00 E= 2.055657D+00 MO Center= -4.5D-02, -9.0D-01, -3.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.199387 7 N s 155 -7.196602 6 N s 11 -4.622006 1 C px 185 -3.730007 7 N px 97 2.770490 4 C s 68 -2.513654 3 N s 98 2.022038 4 C px 156 1.975848 6 N px 28 1.853445 1 C dyz 6 -1.775372 1 C s Vector 138 Occ=0.000000D+00 E= 2.145059D+00 MO Center= 1.2D-01, 1.6D-02, -2.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 5.441295 9 H s 225 4.539910 10 H s 184 4.367492 7 N s 82 -3.825410 3 N dxx 114 3.515804 4 C dyy 126 -3.484768 5 O s 99 3.408316 4 C py 39 -3.150184 2 O s 10 -2.915877 1 C s 159 2.870707 6 N s Vector 139 Occ=0.000000D+00 E= 2.153452D+00 MO Center= 3.9D-01, 2.0D-01, 3.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.680274 6 N s 188 -5.324965 7 N s 114 4.508865 4 C dyy 186 3.217822 7 N py 225 3.195981 10 H s 215 3.038312 9 H s 12 -2.828679 1 C py 126 -2.840530 5 O s 172 -2.507599 6 N dyy 190 -2.413690 7 N py Vector 140 Occ=0.000000D+00 E= 2.190855D+00 MO Center= -2.0D-01, -1.2D+00, -7.3D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.589697 2 O s 205 -5.936179 8 H s 68 5.584030 3 N s 188 3.827133 7 N s 25 -3.543823 1 C dxy 184 -3.539421 7 N s 40 -3.504380 2 O px 43 -2.401130 2 O s 64 -2.360492 3 N s 114 2.172388 4 C dyy Vector 141 Occ=0.000000D+00 E= 2.228972D+00 MO Center= 2.2D-01, -2.4D-01, -4.4D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.781842 7 N s 188 -8.982474 7 N s 155 -6.837468 6 N s 159 5.939500 6 N s 68 -5.318143 3 N s 101 -3.625116 4 C s 14 3.025002 1 C s 25 3.010275 1 C dxy 72 2.906277 3 N s 180 -2.708319 7 N s Vector 142 Occ=0.000000D+00 E= 2.243051D+00 MO Center= -1.9D-01, 4.6D-01, 7.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 3.549368 8 H s 188 3.480430 7 N s 159 -3.012160 6 N s 39 -2.842923 2 O s 184 -2.397888 7 N s 115 2.294634 4 C dyz 155 2.269703 6 N s 40 1.658208 2 O px 144 1.650981 5 O dyz 101 1.575019 4 C s Vector 143 Occ=0.000000D+00 E= 2.258721D+00 MO Center= 3.2D-01, -3.9D-01, -2.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.984878 7 N s 184 -5.551366 7 N s 39 -3.767722 2 O s 215 3.666079 9 H s 14 -3.617720 1 C s 12 -3.586447 1 C py 43 -2.697435 2 O s 201 2.508567 7 N dyy 16 -2.329118 1 C py 203 2.162005 7 N dzz Vector 144 Occ=0.000000D+00 E= 2.290145D+00 MO Center= 1.7D-02, -6.3D-01, -3.0D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.053767 6 N s 27 2.810228 1 C dyy 114 -2.806195 4 C dyy 225 -2.744537 10 H s 184 2.644541 7 N s 215 2.616615 9 H s 24 -2.357897 1 C dxx 70 -2.273540 3 N py 205 -2.050203 8 H s 199 2.032099 7 N dxy Vector 145 Occ=0.000000D+00 E= 2.384492D+00 MO Center= 3.0D-01, 4.5D-01, 3.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.992611 6 N s 225 -5.254613 10 H s 188 -5.131687 7 N s 155 -4.845370 6 N s 72 -4.064565 3 N s 169 3.943104 6 N dxx 112 3.840095 4 C dxy 39 -3.735381 2 O s 215 3.737759 9 H s 151 3.576111 6 N s Vector 146 Occ=0.000000D+00 E= 2.535096D+00 MO Center= -1.5D-01, -1.1D+00, 2.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.146926 2 O s 12 5.008480 1 C py 41 4.298129 2 O py 225 -3.973202 10 H s 27 -2.991409 1 C dyy 6 -2.827401 1 C s 11 2.647762 1 C px 157 2.619050 6 N py 24 -2.397384 1 C dxx 156 2.346042 6 N px Vector 147 Occ=0.000000D+00 E= 2.598716D+00 MO Center= -3.4D-01, -1.1D+00, 1.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.513309 1 C dxy 205 -3.044823 8 H s 159 -2.122234 6 N s 99 -1.826468 4 C py 68 1.810792 3 N s 69 1.617162 3 N px 188 1.612464 7 N s 215 1.608256 9 H s 126 1.502100 5 O s 70 -1.474926 3 N py Vector 148 Occ=0.000000D+00 E= 2.673442D+00 MO Center= -1.3D-01, 1.4D+00, 6.7D-04, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.823507 4 C dxy 159 -2.654659 6 N s 155 2.281076 6 N s 188 2.197142 7 N s 14 -1.949679 1 C s 25 1.662609 1 C dxy 141 1.623730 5 O dxy 101 1.613226 4 C s 172 -1.596733 6 N dyy 127 -1.472865 5 O px Vector 149 Occ=0.000000D+00 E= 2.706298D+00 MO Center= -4.9D-01, 9.6D-01, 3.2D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.492538 5 O s 99 -6.291004 4 C py 128 -5.519038 5 O py 39 -4.948256 2 O s 12 -4.839960 1 C py 93 -3.994433 4 C s 114 -3.620441 4 C dyy 97 -3.354557 4 C s 155 -3.242181 6 N s 14 -3.074980 1 C s Vector 150 Occ=0.000000D+00 E= 2.759174D+00 MO Center= -4.9D-01, -1.1D+00, 8.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.591705 5 O s 184 6.614916 7 N s 39 -4.292951 2 O s 99 -4.068836 4 C py 155 -3.478006 6 N s 10 -3.444245 1 C s 128 -3.120992 5 O py 93 -2.941976 4 C s 25 -2.674120 1 C dxy 11 -2.606070 1 C px Vector 151 Occ=0.000000D+00 E= 2.900697D+00 MO Center= -6.6D-02, 2.5D-01, 6.6D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.437716 4 C pz 69 1.277312 3 N px 9 1.188190 1 C pz 92 -1.006180 4 C pz 73 0.987388 3 N px 215 0.977854 9 H s 216 0.871560 9 H s 5 -0.834377 1 C pz 10 -0.783927 1 C s 100 -0.757407 4 C pz Vector 152 Occ=0.000000D+00 E= 2.932459D+00 MO Center= -1.0D-01, -2.0D-01, -5.4D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.098117 7 N s 9 -1.454074 1 C pz 11 -1.326864 1 C px 96 1.253649 4 C pz 39 -1.198768 2 O s 5 0.976408 1 C pz 10 -0.954775 1 C s 126 0.849842 5 O s 92 -0.830493 4 C pz 43 0.750425 2 O s Vector 153 Occ=0.000000D+00 E= 3.065549D+00 MO Center= -3.6D-01, 2.7D-01, -8.9D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.383048 9 H s 225 -4.136602 10 H s 69 4.046519 3 N px 156 3.603637 6 N px 159 -3.565935 6 N s 188 2.805776 7 N s 184 2.619996 7 N s 39 2.137167 2 O s 72 1.866855 3 N s 27 -1.823402 1 C dyy Vector 154 Occ=0.000000D+00 E= 3.177207D+00 MO Center= -1.5D-01, 3.4D-02, -4.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.949069 5 O s 39 5.856486 2 O s 184 -3.116136 7 N s 43 -3.062953 2 O s 130 -2.041886 5 O s 159 1.857918 6 N s 225 1.698203 10 H s 53 -1.683503 2 O dxx 58 -1.622444 2 O dzz 143 -1.517175 5 O dyy Vector 155 Occ=0.000000D+00 E= 3.234590D+00 MO Center= -2.7D-01, 1.4D+00, -2.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.652183 5 O s 184 6.163483 7 N s 99 -5.700497 4 C py 39 -5.606672 2 O s 155 -5.069220 6 N s 157 2.967917 6 N py 145 -2.751385 5 O dzz 143 -2.722847 5 O dyy 140 -2.601879 5 O dxx 122 -2.521732 5 O s Vector 156 Occ=0.000000D+00 E= 3.260716D+00 MO Center= -1.6D-01, -5.1D-01, -3.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.853219 2 O s 159 -3.009779 6 N s 69 -2.858577 3 N px 114 2.660525 4 C dyy 12 2.571652 1 C py 156 2.555288 6 N px 112 -2.481978 4 C dxy 225 -2.334383 10 H s 72 -2.253082 3 N s 188 2.243324 7 N s Vector 157 Occ=0.000000D+00 E= 3.279646D+00 MO Center= -4.3D-02, 2.6D-01, -1.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.159580 7 N s 10 2.110820 1 C s 107 1.302168 4 C dxz 11 1.115566 1 C px 39 -1.118612 2 O s 159 1.115758 6 N s 20 -1.060589 1 C dxz 188 -1.034489 7 N s 113 -0.862656 4 C dxz 156 -0.850046 6 N px Vector 158 Occ=0.000000D+00 E= 3.309372D+00 MO Center= -1.3D-01, 6.8D-03, 6.4D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.709812 2 O s 184 1.516321 7 N s 188 1.358444 7 N s 68 -1.249728 3 N s 97 1.212072 4 C s 22 1.108797 1 C dyz 11 -1.076135 1 C px 43 -1.072047 2 O s 107 0.977317 4 C dxz 10 -0.925842 1 C s Vector 159 Occ=0.000000D+00 E= 3.366617D+00 MO Center= -1.3D-01, -2.1D-01, 1.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.838094 2 O s 10 -1.532074 1 C s 97 1.162901 4 C s 20 1.130903 1 C dxz 205 -1.119127 8 H s 26 -1.108888 1 C dxz 215 -1.020390 9 H s 126 0.928361 5 O s 216 -0.902848 9 H s 22 -0.867227 1 C dyz Vector 160 Occ=0.000000D+00 E= 3.386011D+00 MO Center= -3.3D-01, 1.7D-01, 1.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.840634 4 C s 10 -3.364733 1 C s 68 -2.361609 3 N s 99 -2.236866 4 C py 155 -2.244640 6 N s 184 1.966094 7 N s 95 1.507107 4 C py 130 1.369868 5 O s 74 -1.352871 3 N py 11 -1.343846 1 C px Vector 161 Occ=0.000000D+00 E= 3.410321D+00 MO Center= -8.7D-02, -5.1D-02, -6.7D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.694467 3 N s 97 -4.175757 4 C s 10 -3.995552 1 C s 39 -2.311196 2 O s 12 -2.277915 1 C py 69 2.151406 3 N px 155 1.865421 6 N s 156 -1.814728 6 N px 159 1.773758 6 N s 225 1.741332 10 H s Vector 162 Occ=0.000000D+00 E= 3.440231D+00 MO Center= -5.9D-02, 1.8D-01, -1.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.492993 6 N s 184 -3.650291 7 N s 68 2.643010 3 N s 126 -2.406131 5 O s 25 2.313195 1 C dxy 98 -2.305709 4 C px 99 2.251500 4 C py 156 -2.176523 6 N px 97 -2.016383 4 C s 11 1.952066 1 C px Vector 163 Occ=0.000000D+00 E= 3.472530D+00 MO Center= -8.7D-02, 2.0D-01, 2.2D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.655503 7 N s 126 2.286431 5 O s 155 -2.194941 6 N s 10 -2.148104 1 C s 68 2.034809 3 N s 12 -1.919559 1 C py 98 1.690497 4 C px 39 -1.525555 2 O s 112 -1.414850 4 C dxy 69 1.356309 3 N px Vector 164 Occ=0.000000D+00 E= 3.542139D+00 MO Center= -1.7D-01, 2.3D-01, -4.1D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.604227 3 N s 69 2.359062 3 N px 99 2.213918 4 C py 112 -2.115317 4 C dxy 94 2.011360 4 C px 25 1.954525 1 C dxy 98 1.761770 4 C px 27 -1.678325 1 C dyy 39 1.669027 2 O s 97 -1.518234 4 C s Vector 165 Occ=0.000000D+00 E= 3.558973D+00 MO Center= 1.5D-01, -4.0D-02, 2.3D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.364140 1 C s 69 -2.854384 3 N px 72 -2.821065 3 N s 159 2.675555 6 N s 68 -2.436697 3 N s 155 -2.348087 6 N s 70 2.267356 3 N py 215 -2.176259 9 H s 126 1.924279 5 O s 25 -1.794194 1 C dxy Vector 166 Occ=0.000000D+00 E= 3.585279D+00 MO Center= -1.5D-01, 1.6D-01, 1.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.367537 4 C s 10 -2.984067 1 C s 155 -2.845314 6 N s 70 -2.744950 3 N py 99 -2.374618 4 C py 39 -2.199135 2 O s 215 -2.067164 9 H s 126 2.038600 5 O s 188 1.962460 7 N s 112 1.826298 4 C dxy Vector 167 Occ=0.000000D+00 E= 3.657100D+00 MO Center= 9.0D-02, -8.1D-01, 1.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.883502 7 N s 39 -5.278771 2 O s 155 -3.824511 6 N s 159 -3.678953 6 N s 188 3.353703 7 N s 126 3.335243 5 O s 185 -2.863912 7 N px 7 -2.553807 1 C px 41 -2.529101 2 O py 101 2.495939 4 C s Vector 168 Occ=0.000000D+00 E= 3.676358D+00 MO Center= 1.6D-01, 4.0D-01, -1.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -2.752833 5 O s 10 2.554257 1 C s 215 -1.722246 9 H s 184 -1.599186 7 N s 95 1.485860 4 C py 188 -1.476846 7 N s 159 1.409188 6 N s 72 -1.362774 3 N s 114 1.319897 4 C dyy 69 -1.292297 3 N px Vector 169 Occ=0.000000D+00 E= 3.693701D+00 MO Center= 2.5D-01, 7.8D-02, -7.3D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.919500 1 C s 39 -2.558148 2 O s 126 -1.886255 5 O s 68 1.743325 3 N s 97 1.670319 4 C s 8 -1.594258 1 C py 112 -1.586986 4 C dxy 95 1.232178 4 C py 24 -1.125558 1 C dxx 73 -1.086781 3 N px Vector 170 Occ=0.000000D+00 E= 3.770762D+00 MO Center= -1.7D-01, -5.8D-02, 1.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.601285 4 C s 10 2.423297 1 C s 68 -2.020326 3 N s 155 -1.820858 6 N s 156 1.800917 6 N px 99 -1.747789 4 C py 126 1.749783 5 O s 225 -1.352077 10 H s 159 -1.280053 6 N s 12 1.099477 1 C py Vector 171 Occ=0.000000D+00 E= 3.797141D+00 MO Center= -9.8D-01, -1.9D+00, 3.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.191132 5 O s 159 -1.992436 6 N s 12 -1.780792 1 C py 155 -1.763298 6 N s 184 1.672235 7 N s 188 1.648158 7 N s 10 -1.509138 1 C s 39 -1.343644 2 O s 25 1.314191 1 C dxy 99 -1.290988 4 C py Vector 172 Occ=0.000000D+00 E= 3.853442D+00 MO Center= -4.2D-01, -1.4D-01, 3.5D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.484485 3 N s 99 3.582014 4 C py 69 3.200282 3 N px 126 -3.082810 5 O s 10 -3.044816 1 C s 97 -3.045721 4 C s 155 2.992789 6 N s 72 2.748054 3 N s 12 -2.614115 1 C py 156 -2.054465 6 N px Vector 173 Occ=0.000000D+00 E= 3.911605D+00 MO Center= 2.7D-01, 6.6D-01, -3.0D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.478713 4 C s 184 2.842916 7 N s 112 -2.282158 4 C dxy 226 -2.004094 10 H s 157 1.857496 6 N py 188 1.856443 7 N s 93 -1.820721 4 C s 111 -1.633459 4 C dxx 160 1.641262 6 N px 70 1.418778 3 N py Vector 174 Occ=0.000000D+00 E= 3.951492D+00 MO Center= 1.0D+00, -1.7D-01, 4.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.018174 7 N s 39 -1.108485 2 O s 183 -1.100416 7 N pz 155 -1.060094 6 N s 188 1.058666 7 N s 11 -0.973582 1 C px 97 0.875866 4 C s 179 0.879422 7 N pz 101 0.776389 4 C s 68 -0.737755 3 N s Vector 175 Occ=0.000000D+00 E= 3.997668D+00 MO Center= -5.5D-01, -1.0D+00, 1.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.244628 3 N s 155 3.750526 6 N s 184 -3.535758 7 N s 99 3.465226 4 C py 126 -2.822489 5 O s 97 -2.727404 4 C s 69 2.483197 3 N px 11 2.078030 1 C px 188 -1.794063 7 N s 72 1.652263 3 N s Vector 176 Occ=0.000000D+00 E= 4.059085D+00 MO Center= -3.0D-01, -1.5D-02, -9.5D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.072260 3 N s 25 1.619242 1 C dxy 39 -1.564083 2 O s 69 1.517245 3 N px 216 1.299940 9 H s 12 -1.244295 1 C py 73 1.162648 3 N px 226 -1.133247 10 H s 72 1.087240 3 N s 99 0.783918 4 C py Vector 177 Occ=0.000000D+00 E= 4.079636D+00 MO Center= -2.7D-01, -4.7D-02, -6.5D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.199802 1 C s 25 1.524498 1 C dxy 97 1.471448 4 C s 215 -1.335511 9 H s 72 -1.244025 3 N s 70 -1.229446 3 N py 39 -1.076272 2 O s 69 -1.007973 3 N px 67 -0.967376 3 N pz 99 -0.961118 4 C py Vector 178 Occ=0.000000D+00 E= 4.102800D+00 MO Center= 8.1D-01, 3.3D-02, 2.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.406059 1 C dxy 39 -1.262039 2 O s 157 1.072984 6 N py 184 0.989526 7 N s 154 -0.983612 6 N pz 158 0.881359 6 N pz 10 0.811371 1 C s 27 0.789466 1 C dyy 183 0.783524 7 N pz 159 0.773990 6 N s Vector 179 Occ=0.000000D+00 E= 4.145291D+00 MO Center= 1.6D-01, 3.1D-01, -3.6D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.406142 3 N s 98 -2.699588 4 C px 155 2.512514 6 N s 12 -2.325903 1 C py 157 2.147825 6 N py 159 2.101792 6 N s 126 -2.055575 5 O s 156 -2.025908 6 N px 69 1.863500 3 N px 99 1.867371 4 C py Vector 180 Occ=0.000000D+00 E= 4.184014D+00 MO Center= -7.1D-01, -1.5D+00, 1.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.896790 4 C s 72 -2.625310 3 N s 184 1.774248 7 N s 101 1.570183 4 C s 206 -1.462930 8 H s 68 -1.333472 3 N s 99 -1.336080 4 C py 225 -1.333357 10 H s 39 1.285969 2 O s 111 -1.207017 4 C dxx Vector 181 Occ=0.000000D+00 E= 4.234263D+00 MO Center= -1.1D+00, -4.0D-01, 2.7D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.660089 1 C s 70 1.946600 3 N py 27 1.881085 1 C dyy 99 1.866824 4 C py 126 -1.662290 5 O s 184 -1.638603 7 N s 83 1.491248 3 N dxy 157 -1.478435 6 N py 159 1.433370 6 N s 12 1.419847 1 C py Vector 182 Occ=0.000000D+00 E= 4.244337D+00 MO Center= 5.0D-01, -1.0D-01, 4.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.393553 3 N s 155 4.366306 6 N s 156 -2.641972 6 N px 99 2.543915 4 C py 114 -2.483129 4 C dyy 69 2.146711 3 N px 226 1.953919 10 H s 93 -1.942456 4 C s 12 -1.793865 1 C py 95 1.771099 4 C py Vector 183 Occ=0.000000D+00 E= 4.313470D+00 MO Center= 5.3D-01, 6.2D-01, -1.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.420438 4 C s 68 -4.864657 3 N s 156 3.466573 6 N px 69 -3.360864 3 N px 155 -2.882543 6 N s 99 -2.552134 4 C py 114 2.542275 4 C dyy 112 -2.217852 4 C dxy 10 2.023290 1 C s 184 -1.593424 7 N s Vector 184 Occ=0.000000D+00 E= 4.871180D+00 MO Center= 2.2D-01, 4.8D-02, 1.8D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.455974 7 N s 80 1.305887 3 N dyz 167 1.032880 6 N dyz 86 -0.891823 3 N dyz 11 -0.855902 1 C px 173 -0.846004 6 N dyz 196 0.797757 7 N dyz 202 -0.718184 7 N dyz 70 0.690475 3 N py 185 -0.565565 7 N px Vector 185 Occ=0.000000D+00 E= 4.907205D+00 MO Center= 1.1D+00, -1.7D-02, 2.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.236026 6 N dxz 6 1.069422 1 C s 10 -1.058106 1 C s 184 -1.032837 7 N s 194 0.946451 7 N dxz 97 -0.923154 4 C s 171 -0.891894 6 N dxz 24 0.867055 1 C dxx 196 0.852480 7 N dyz 68 0.818100 3 N s Vector 186 Occ=0.000000D+00 E= 4.916772D+00 MO Center= 8.8D-01, -3.7D-01, 1.3D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.245595 1 C s 184 -3.236567 7 N s 24 2.412995 1 C dxx 27 2.204230 1 C dyy 181 1.926081 7 N px 185 1.934098 7 N px 10 -1.742271 1 C s 198 -1.605804 7 N dxx 43 1.547670 2 O s 7 1.508860 1 C px Vector 187 Occ=0.000000D+00 E= 4.954068D+00 MO Center= 4.3D-01, -3.0D-01, 2.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.546459 1 C s 184 -2.022432 7 N s 97 -1.910226 4 C s 155 1.386855 6 N s 93 1.266715 4 C s 196 1.141216 7 N dyz 66 -1.106543 3 N py 83 -1.086251 3 N dxy 95 -1.020974 4 C py 202 -0.953036 7 N dyz Vector 188 Occ=0.000000D+00 E= 4.962670D+00 MO Center= 7.0D-01, -3.2D-01, 1.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.311408 1 C s 97 -2.097988 4 C s 184 -1.839616 7 N s 155 1.776482 6 N s 194 1.031325 7 N dxz 93 1.009647 4 C s 196 -0.984421 7 N dyz 6 -0.978927 1 C s 66 -0.937601 3 N py 83 -0.802424 3 N dxy Vector 189 Occ=0.000000D+00 E= 5.003276D+00 MO Center= 2.6D-01, 3.3D-01, 4.1D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.553504 4 C s 184 1.342220 7 N s 10 -1.278533 1 C s 155 -1.239246 6 N s 167 1.211145 6 N dyz 80 -1.082398 3 N dyz 70 -1.016722 3 N py 86 0.987039 3 N dyz 173 -0.982667 6 N dyz 68 -0.912846 3 N s Vector 190 Occ=0.000000D+00 E= 5.050864D+00 MO Center= -6.2D-01, -9.3D-02, 1.5D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.536950 7 N s 68 1.836973 3 N s 78 1.645794 3 N dxz 84 -1.541015 3 N dxz 69 1.472426 3 N px 10 -1.183277 1 C s 12 -0.816573 1 C py 157 0.809167 6 N py 27 -0.668659 1 C dyy 215 0.648978 9 H s Vector 191 Occ=0.000000D+00 E= 5.075880D+00 MO Center= 6.9D-01, 6.2D-02, 8.5D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.226917 6 N dxz 171 -1.225446 6 N dxz 194 -1.113040 7 N dxz 200 1.088563 7 N dxz 184 0.925636 7 N s 97 -0.869356 4 C s 26 0.810062 1 C dxz 80 0.724625 3 N dyz 10 -0.703634 1 C s 86 -0.676596 3 N dyz Vector 192 Occ=0.000000D+00 E= 5.089068D+00 MO Center= 1.3D-01, 4.8D-01, 5.1D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.782318 3 N s 184 2.740731 7 N s 97 -2.395767 4 C s 188 -2.247724 7 N s 157 2.152429 6 N py 159 2.019392 6 N s 186 1.749441 7 N py 126 1.589747 5 O s 155 -1.465193 6 N s 10 -1.431822 1 C s Vector 193 Occ=0.000000D+00 E= 5.114157D+00 MO Center= 8.8D-02, -5.8D-01, -1.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.139909 3 N s 184 2.508088 7 N s 10 -2.338737 1 C s 155 1.740318 6 N s 97 -1.606115 4 C s 188 1.486730 7 N s 185 -1.438729 7 N px 215 -1.237322 9 H s 159 -1.210186 6 N s 65 -1.022953 3 N px Vector 194 Occ=0.000000D+00 E= 5.131033D+00 MO Center= -2.5D-01, -4.6D-01, -1.4D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.061224 3 N s 184 -1.671946 7 N s 69 1.604349 3 N px 215 1.516219 9 H s 99 1.398720 4 C py 82 -1.230482 3 N dxx 64 -1.211298 3 N s 155 -1.177526 6 N s 6 -1.026128 1 C s 65 0.919063 3 N px Vector 195 Occ=0.000000D+00 E= 5.144088D+00 MO Center= 5.8D-01, -3.0D-02, 1.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.288067 6 N s 170 -2.037040 6 N dxy 156 -1.570625 6 N px 157 1.576387 6 N py 93 -1.495250 4 C s 126 1.437261 5 O s 14 -1.398281 1 C s 98 -1.373239 4 C px 101 1.296725 4 C s 68 -1.263157 3 N s Vector 196 Occ=0.000000D+00 E= 5.208297D+00 MO Center= -4.1D-01, 2.0D+00, -2.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.486276 5 O pz 121 -1.200499 5 O pz 129 -0.865942 5 O pz 10 0.636077 1 C s 133 0.500215 5 O pz 171 0.490138 6 N dxz 84 -0.487412 3 N dxz 104 -0.468093 4 C pz 78 0.429767 3 N dxz 159 0.385567 6 N s Vector 197 Occ=0.000000D+00 E= 5.236630D+00 MO Center= -9.8D-02, 1.5D-01, 2.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.691996 7 N s 83 -2.657963 3 N dxy 99 -2.133085 4 C py 126 1.939319 5 O s 170 -1.842683 6 N dxy 77 1.539076 3 N dxy 12 -1.375745 1 C py 157 1.334183 6 N py 185 -1.259548 7 N px 43 -1.180373 2 O s Vector 198 Occ=0.000000D+00 E= 5.274462D+00 MO Center= 4.5D-01, -1.1D-01, 1.6D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.431362 6 N s 184 -4.843364 7 N s 159 -3.585486 6 N s 188 2.738835 7 N s 186 -2.495597 7 N py 12 2.115555 1 C py 39 1.620650 2 O s 68 1.606696 3 N s 190 1.490524 7 N py 199 1.494898 7 N dxy Vector 199 Occ=0.000000D+00 E= 5.295150D+00 MO Center= 1.3D-03, -4.3D-01, 7.2D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.604008 7 N s 155 -3.852397 6 N s 185 -1.701534 7 N px 11 -1.508202 1 C px 97 1.508943 4 C s 126 1.445212 5 O s 188 1.419828 7 N s 98 1.368870 4 C px 101 1.213747 4 C s 199 -1.190400 7 N dxy Vector 200 Occ=0.000000D+00 E= 5.320985D+00 MO Center= 1.0D+00, 1.4D-01, 9.6D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.136531 6 N s 101 1.732331 4 C s 99 1.669638 4 C py 188 1.671173 7 N s 11 -1.402372 1 C px 97 1.362684 4 C s 186 -1.336937 7 N py 14 -1.303650 1 C s 93 -1.212429 4 C s 130 -1.188253 5 O s Vector 201 Occ=0.000000D+00 E= 5.393124D+00 MO Center= -2.3D-01, 1.0D+00, -1.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.408197 7 N s 10 2.228573 1 C s 159 1.870477 6 N s 14 1.728783 1 C s 11 1.494278 1 C px 101 -1.362615 4 C s 70 -1.355711 3 N py 98 -1.246997 4 C px 97 -1.213089 4 C s 184 -1.137158 7 N s Vector 202 Occ=0.000000D+00 E= 5.600273D+00 MO Center= 9.2D-01, -4.3D-01, 1.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.280847 7 N s 155 -3.621399 6 N s 159 3.073278 6 N s 188 -2.790229 7 N s 25 2.196014 1 C dxy 101 -2.067582 4 C s 180 -2.002809 7 N s 97 -1.864160 4 C s 225 1.582092 10 H s 203 -1.559000 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.734243D+00 MO Center= 2.2D-01, 1.6D-01, 1.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.741695 9 H s 72 2.475883 3 N s 112 -1.976701 4 C dxy 152 1.747114 6 N px 10 -1.716787 1 C s 184 1.652277 7 N s 69 1.540739 3 N px 159 -1.524740 6 N s 225 -1.495976 10 H s 68 -1.426704 3 N s Vector 204 Occ=0.000000D+00 E= 5.794616D+00 MO Center= -8.3D-02, 1.2D-01, -8.1D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.872853 7 N s 159 -2.491320 6 N s 98 1.832023 4 C px 114 -1.798319 4 C dyy 126 1.628134 5 O s 97 1.612044 4 C s 170 1.617109 6 N dxy 225 -1.603685 10 H s 156 1.549224 6 N px 112 -1.526260 4 C dxy Vector 205 Occ=0.000000D+00 E= 5.826641D+00 MO Center= 5.1D-02, -1.3D+00, 3.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.911836 7 N s 27 -1.443003 1 C dyy 205 -1.208247 8 H s 12 -1.200614 1 C py 11 -1.172947 1 C px 159 -1.137572 6 N s 36 -1.059717 2 O px 153 1.050749 6 N py 25 -1.025348 1 C dxy 182 0.950736 7 N py Vector 206 Occ=0.000000D+00 E= 5.908578D+00 MO Center= -2.0D-01, -1.5D-01, -4.7D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.310239 4 C dxy 155 2.279590 6 N s 184 -2.099315 7 N s 11 1.595538 1 C px 25 1.498847 1 C dxy 7 1.482859 1 C px 188 -1.419637 7 N s 82 1.308046 3 N dxx 27 -1.254097 1 C dyy 114 -1.213418 4 C dyy Vector 207 Occ=0.000000D+00 E= 5.987095D+00 MO Center= 2.8D-01, 3.8D-01, 2.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.643329 3 N s 225 3.212250 10 H s 155 -2.862152 6 N s 215 -2.752266 9 H s 170 -2.383817 6 N dxy 82 1.691624 3 N dxx 159 1.526881 6 N s 156 -1.496149 6 N px 226 1.491526 10 H s 160 -1.448229 6 N px Vector 208 Occ=0.000000D+00 E= 6.271680D+00 MO Center= -2.9D-01, -1.7D+00, -1.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.284165 3 N s 155 2.044026 6 N s 27 -1.883009 1 C dyy 8 1.540039 1 C py 37 1.531673 2 O py 25 -1.309971 1 C dxy 36 1.305660 2 O px 7 1.089292 1 C px 170 1.091620 6 N dxy 114 -0.994530 4 C dyy Vector 209 Occ=0.000000D+00 E= 6.614383D+00 MO Center= -3.7D-01, 1.8D+00, -2.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.380640 4 C dyy 95 2.866288 4 C py 124 2.370152 5 O py 112 -2.321826 4 C dxy 93 2.240644 4 C s 126 -1.825848 5 O s 143 -1.680399 5 O dyy 128 1.518639 5 O py 155 -1.524530 6 N s 159 1.310811 6 N s Vector 210 Occ=0.000000D+00 E= 6.843972D+00 MO Center= -4.9D-01, 2.3D+00, -3.3D-02, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.868933 5 O dxz 142 -0.979549 5 O dxz 138 0.594087 5 O dyz 113 0.505173 4 C dxz 144 -0.311421 5 O dyz 86 0.226858 3 N dyz 171 0.171018 6 N dxz 173 -0.169312 6 N dyz 158 -0.149375 6 N pz 115 0.145122 4 C dyz Vector 211 Occ=0.000000D+00 E= 6.905717D+00 MO Center= -4.9D-01, 1.7D+00, -3.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 -1.238618 4 C dyy 112 1.213569 4 C dxy 126 1.059203 5 O s 95 -0.850135 4 C py 139 -0.847699 5 O dzz 134 0.833377 5 O dxx 159 -0.809569 6 N s 99 -0.794315 4 C py 188 0.788659 7 N s 93 -0.687938 4 C s Vector 212 Occ=0.000000D+00 E= 6.924394D+00 MO Center= -4.6D-01, -1.7D+00, -4.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.028755 1 C dxy 47 -0.803613 2 O dxx 52 0.800061 2 O dzz 49 -0.781883 2 O dxz 24 -0.718605 1 C dxx 27 0.612833 1 C dyy 184 -0.612458 7 N s 58 -0.577909 2 O dzz 85 0.579070 3 N dyy 70 -0.573993 3 N py Vector 213 Occ=0.000000D+00 E= 6.968538D+00 MO Center= -4.6D-01, -2.2D+00, -5.3D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.930233 2 O dyz 184 -1.497985 7 N s 57 -1.337966 2 O dyz 68 0.835758 3 N s 11 0.718244 1 C px 28 -0.661902 1 C dyz 97 -0.516844 4 C s 42 -0.487075 2 O pz 27 0.434830 1 C dyy 39 -0.400839 2 O s Vector 214 Occ=0.000000D+00 E= 7.088367D+00 MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.912245 5 O dyz 144 -1.429605 5 O dyz 115 -1.008399 4 C dyz 136 -0.595993 5 O dxz 129 0.547546 5 O pz 142 0.447435 5 O dxz 113 0.365805 4 C dxz 84 -0.294737 3 N dxz 171 0.261486 6 N dxz 215 0.245310 9 H s Vector 215 Occ=0.000000D+00 E= 7.137092D+00 MO Center= -4.7D-01, -2.2D+00, -4.9D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.212085 2 O s 25 -1.671631 1 C dxy 205 -1.412637 8 H s 49 1.346820 2 O dxz 24 -1.260951 1 C dxx 40 -1.231214 2 O px 48 1.148193 2 O dxy 41 0.997229 2 O py 55 -1.001788 2 O dxz 54 -0.993130 2 O dxy Vector 216 Occ=0.000000D+00 E= 7.276719D+00 MO Center= -4.8D-01, -2.9D-01, -3.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.549423 5 O s 39 3.374845 2 O s 114 -1.648716 4 C dyy 128 -1.642614 5 O py 27 -1.471452 1 C dyy 159 -1.382868 6 N s 111 -1.269443 4 C dxx 41 1.224498 2 O py 54 1.207925 2 O dxy 6 -1.196406 1 C s Vector 217 Occ=0.000000D+00 E= 7.308860D+00 MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.380556 4 C dxy 135 -1.698264 5 O dxy 141 1.635250 5 O dxy 184 -1.102166 7 N s 127 -1.071931 5 O px 159 0.962270 6 N s 114 0.901125 4 C dyy 111 -0.704507 4 C dxx 64 -0.664522 3 N s 151 0.630555 6 N s Vector 218 Occ=0.000000D+00 E= 7.369340D+00 MO Center= -4.8D-01, -9.4D-04, -3.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.665002 5 O s 39 -4.914434 2 O s 99 -2.790909 4 C py 128 -2.331535 5 O py 184 2.261718 7 N s 114 -2.171726 4 C dyy 12 -2.044628 1 C py 159 -1.785791 6 N s 27 1.726626 1 C dyy 111 -1.670427 4 C dxx Vector 219 Occ=0.000000D+00 E= 7.420933D+00 MO Center= -4.7D-01, -2.0D+00, -5.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.972041 5 O s 39 -2.696266 2 O s 12 -2.654796 1 C py 41 -2.204849 2 O py 27 1.463203 1 C dyy 40 -1.387686 2 O px 114 -1.371391 4 C dyy 205 -1.372980 8 H s 99 -1.363829 4 C py 43 -1.278756 2 O s Vector 220 Occ=0.000000D+00 E= 8.783584D+00 MO Center= -5.5D-02, -8.4D-01, 6.6D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.038590 1 C s 6 5.515228 1 C s 97 3.446841 4 C s 18 -3.079293 1 C dxx 23 -3.081834 1 C dzz 21 -3.048947 1 C dyy 27 -3.010891 1 C dyy 24 -2.957917 1 C dxx 29 -2.899340 1 C dzz 72 -2.109693 3 N s Vector 221 Occ=0.000000D+00 E= 8.876988D+00 MO Center= -1.3D-01, 1.0D+00, -6.8D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.066612 4 C s 93 5.435514 4 C s 159 -3.786826 6 N s 114 -3.198526 4 C dyy 188 3.166850 7 N s 108 -3.053959 4 C dyy 110 -3.013540 4 C dzz 105 -2.987551 4 C dxx 116 -2.842893 4 C dzz 111 -2.815614 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273290D+01 MO Center= 1.1D+00, -1.1D-01, 1.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.007250 7 N s 155 -6.050436 6 N s 188 -4.974018 7 N s 180 4.747106 7 N s 159 4.364344 6 N s 151 -3.938008 6 N s 14 2.779079 1 C s 101 -2.485934 4 C s 192 -2.427666 7 N dxx 197 -2.436622 7 N dzz Vector 223 Occ=0.000000D+00 E= 1.280253D+01 MO Center= -8.7D-01, 2.2D-02, 2.5D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.773545 3 N s 64 6.433791 3 N s 81 -3.265122 3 N dzz 79 -3.223657 3 N dyy 76 -3.199121 3 N dxx 82 -2.989795 3 N dxx 85 -2.924680 3 N dyy 87 -2.810398 3 N dzz 72 -1.934949 3 N s 60 -1.880365 3 N s Vector 224 Occ=0.000000D+00 E= 1.287453D+01 MO Center= 1.2D+00, 7.3D-02, 1.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.191590 6 N s 155 4.988421 6 N s 180 4.747939 7 N s 184 4.095317 7 N s 166 -2.510020 6 N dyy 168 -2.467092 6 N dzz 163 -2.427884 6 N dxx 195 -2.202237 7 N dyy 172 -2.139656 6 N dyy 197 -2.127812 7 N dzz Vector 225 Occ=0.000000D+00 E= 1.766866D+01 MO Center= -4.7D-01, -1.9D+00, -5.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.314383 2 O s 39 6.167743 2 O s 50 -3.173859 2 O dyy 47 -3.154228 2 O dxx 52 -3.167719 2 O dzz 53 -2.655881 2 O dxx 56 -2.652302 2 O dyy 58 -2.646700 2 O dzz 122 2.456134 5 O s 43 -2.344373 2 O s Vector 226 Occ=0.000000D+00 E= 1.778218D+01 MO Center= -5.0D-01, 1.9D+00, -3.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.030156 5 O s 122 7.073855 5 O s 137 -3.178235 5 O dyy 134 -3.160098 5 O dxx 139 -3.165739 5 O dzz 99 -2.838565 4 C py 39 -2.799265 2 O s 140 -2.802878 5 O dxx 145 -2.800681 5 O dzz 143 -2.662020 5 O dyy Vector 227 Occ=0.000000D+00 E= 3.577834D+01 MO Center= -1.1D-01, 9.0D-01, -3.5D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.769506 4 C s 93 4.841246 4 C s 159 -4.454926 6 N s 89 -4.295049 4 C s 188 3.792777 7 N s 10 -3.260797 1 C s 111 -3.204172 4 C dxx 114 -3.183968 4 C dyy 116 -3.183806 4 C dzz 110 -2.710251 4 C dzz Vector 228 Occ=0.000000D+00 E= 3.583514D+01 MO Center= -5.8D-02, -7.5D-01, 6.9D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.120741 1 C s 97 5.217293 4 C s 6 4.969925 1 C s 2 -4.303779 1 C s 29 -3.188255 1 C dzz 27 -3.047171 1 C dyy 24 -2.997435 1 C dxx 23 -2.715624 1 C dzz 18 -2.609362 1 C dxx 21 -2.587360 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.023268D+01 MO Center= 8.2D-01, -2.7D-01, 2.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.635527 7 N s 180 4.137992 7 N s 188 -3.629224 7 N s 176 -3.424977 7 N s 68 3.201989 3 N s 155 3.074553 6 N s 151 2.679087 6 N s 147 -2.135545 6 N s 201 -2.112555 7 N dyy 203 -2.055306 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.121616D+01 MO Center= 9.6D-01, 8.2D-02, 1.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.357013 6 N s 184 -7.115790 7 N s 188 5.640293 7 N s 159 -5.006230 6 N s 68 3.563118 3 N s 147 -3.272783 6 N s 151 3.166951 6 N s 101 3.087309 4 C s 14 -2.904389 1 C s 180 -2.840441 7 N s Vector 231 Occ=0.000000D+00 E= 5.129467D+01 MO Center= -3.6D-01, 1.7D-01, 2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.304098 3 N s 64 4.175281 3 N s 155 -4.013018 6 N s 60 -3.876187 3 N s 159 2.901279 6 N s 82 -2.882322 3 N dxx 72 -2.765733 3 N s 85 -2.721186 3 N dyy 87 -2.564362 3 N dzz 151 -2.481857 6 N s Vector 232 Occ=0.000000D+00 E= 6.705041D+01 MO Center= -4.8D-01, 1.7D-02, -4.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.225926 5 O s 39 4.160557 2 O s 35 3.757324 2 O s 122 3.619758 5 O s 31 -3.068641 2 O s 118 -3.071996 5 O s 30 1.918868 2 O s 117 1.922806 5 O s 43 -1.875554 2 O s 140 -1.802885 5 O dxx Vector 233 Occ=0.000000D+00 E= 6.738335D+01 MO Center= -4.8D-01, 3.9D-03, -4.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.329898 5 O s 39 -5.264287 2 O s 35 -3.626819 2 O s 122 3.475133 5 O s 31 3.096110 2 O s 118 -3.083070 5 O s 184 2.671388 7 N s 99 -2.535663 4 C py 155 -2.340656 6 N s 30 -1.928235 2 O s center of mass -------------- x = 0.02186540 y = 0.01990960 z = -0.00623775 moments of inertia (a.u.) ------------------ 799.982205419538 -6.417896644961 -2.123536942998 -6.417896644961 236.907448308910 2.872246621780 -2.123536942998 2.872246621780 1034.714048669870 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.819069 -0.403252 -0.403252 -0.012565 1 0 1 0 -0.907019 -0.403958 -0.403958 -0.099103 1 0 0 1 0.240099 0.136744 0.136744 -0.033388 2 2 0 0 -23.583194 -78.877513 -78.877513 134.171832 2 1 1 0 8.143536 -2.345685 -2.345685 12.834905 2 1 0 1 -0.653152 -0.602334 -0.602334 0.551516 2 0 2 0 -36.493254 -224.498868 -224.498868 412.504483 2 0 1 1 -1.595992 0.898265 0.898265 -3.392522 2 0 0 2 -29.651841 -15.302258 -15.302258 0.952676 Line search: step= 1.00 grad=-6.8D-04 hess= 5.0D-04 energy= -392.700664 mode=downhill new step= 0.68 predicted energy= -392.700716 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 1 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.05111162 -1.04450255 0.00835235 2 O 8.0000 -0.47069751 -2.31434103 -0.05060816 3 N 7.0000 -0.90350829 0.03177556 0.02046936 4 C 6.0000 -0.12068528 1.19803755 -0.00705396 5 O 8.0000 -0.49681335 2.34276525 -0.03306209 6 N 7.0000 1.14071663 0.67617327 0.00591836 7 N 7.0000 1.18413697 -0.70836132 0.02353569 8 H 1.0000 -1.28160822 -2.42440804 0.45309610 9 H 1.0000 -1.89279135 0.03611894 -0.15411441 10 H 1.0000 1.99136794 1.20699049 0.00111557 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.3639087970 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0084711058 -0.0672408326 -0.0226966166 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 140.9 Time prior to 1st pass: 141.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7006996064 -6.95D+02 6.23D-05 1.96D-04 148.3 d= 0,ls=0.0,diis 2 -392.7007153491 -1.57D-05 1.75D-05 2.06D-05 155.7 d= 0,ls=0.0,diis 3 -392.7007169833 -1.63D-06 5.87D-06 5.09D-06 163.0 d= 0,ls=0.0,diis 4 -392.7007174472 -4.64D-07 1.76D-06 3.81D-07 170.3 Total DFT energy = -392.700717447182 One electron energy = -1133.786259052867 Coulomb energy = 488.539981453776 Exchange-Corr. energy = -49.818348645085 Nuclear repulsion energy = 302.363908796995 Numeric. integr. density = 51.999998804548 Total iterative time = 29.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970263D+01 MO Center= -4.7D-01, -2.3D+00, -5.1D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553966 2 O s 31 0.464510 2 O s Vector 2 Occ=2.000000D+00 E=-1.960489D+01 MO Center= -5.0D-01, 2.3D+00, -3.3D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553953 5 O s 118 0.464625 5 O s 126 0.029109 5 O s Vector 3 Occ=2.000000D+00 E=-1.482495D+01 MO Center= 1.1D+00, 6.8D-01, 5.9D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560350 6 N s 147 0.458801 6 N s 155 0.039275 6 N s Vector 4 Occ=2.000000D+00 E=-1.482271D+01 MO Center= -9.0D-01, 3.2D-02, 2.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560339 3 N s 60 0.458801 3 N s 68 0.038348 3 N s Vector 5 Occ=2.000000D+00 E=-1.479319D+01 MO Center= 1.2D+00, -7.1D-01, 2.4D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560365 7 N s 176 0.458777 7 N s 184 0.041386 7 N s 188 -0.030686 7 N s Vector 6 Occ=2.000000D+00 E=-1.069443D+01 MO Center= -5.1D-02, -1.0D+00, 8.4D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566484 1 C s 2 0.453236 1 C s 10 0.067810 1 C s 6 0.028063 1 C s Vector 7 Occ=2.000000D+00 E=-1.069278D+01 MO Center= -1.2D-01, 1.2D+00, -7.0D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566491 4 C s 89 0.453290 4 C s 97 0.068826 4 C s 93 0.026685 4 C s Vector 8 Occ=2.000000D+00 E=-1.257379D+00 MO Center= -2.5D-01, -1.3D+00, 1.8D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.392912 2 O s 39 0.243248 2 O s 6 0.209193 1 C s 64 0.161808 3 N s 180 0.146064 7 N s 151 0.137884 6 N s 31 -0.134341 2 O s 93 0.102813 4 C s 10 0.096057 1 C s 2 -0.087426 1 C s Vector 9 Occ=2.000000D+00 E=-1.210489D+00 MO Center= -8.6D-02, 5.4D-02, 6.1D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.288316 2 O s 122 -0.228738 5 O s 151 -0.224003 6 N s 39 0.210377 2 O s 93 -0.206272 4 C s 126 -0.176227 5 O s 64 -0.152085 3 N s 180 -0.123351 7 N s 31 -0.098660 2 O s 97 -0.098081 4 C s Vector 10 Occ=2.000000D+00 E=-1.150328D+00 MO Center= -3.6D-02, 1.1D+00, -9.5D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.392553 5 O s 126 0.261074 5 O s 180 -0.202509 7 N s 151 -0.170369 6 N s 118 -0.135120 5 O s 35 0.126400 2 O s 93 0.112398 4 C s 95 0.109494 4 C py 91 0.093071 4 C py 6 -0.089088 1 C s Vector 11 Occ=2.000000D+00 E=-1.047539D+00 MO Center= -2.5D-01, 7.5D-02, -4.7D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.424540 3 N s 151 -0.230333 6 N s 68 0.176776 3 N s 180 -0.172247 7 N s 60 -0.145571 3 N s 155 -0.126289 6 N s 59 -0.093791 3 N s 184 -0.084891 7 N s 147 0.081437 6 N s 7 -0.078173 1 C px Vector 12 Occ=2.000000D+00 E=-9.444964D-01 MO Center= 6.2D-01, -1.9D-02, 1.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.299945 6 N s 180 -0.290822 7 N s 6 -0.221485 1 C s 155 0.147292 6 N s 122 -0.136626 5 O s 93 0.134577 4 C s 184 -0.129032 7 N s 147 -0.101372 6 N s 176 0.097941 7 N s 7 -0.096789 1 C px Vector 13 Occ=2.000000D+00 E=-7.672748D-01 MO Center= 1.4D-01, 3.5D-01, -1.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.270205 4 C s 152 -0.200327 6 N px 65 0.167394 3 N px 215 -0.148400 9 H s 148 -0.137339 6 N px 225 -0.132836 10 H s 61 0.116760 3 N px 64 -0.112143 3 N s 214 -0.106582 9 H s 68 -0.105807 3 N s Vector 14 Occ=2.000000D+00 E=-7.503715D-01 MO Center= -1.9D-01, -9.3D-01, 2.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.267304 1 C s 37 0.177285 2 O py 180 -0.169704 7 N s 66 -0.141534 3 N py 36 0.137059 2 O px 153 0.134946 6 N py 205 -0.121250 8 H s 33 0.119734 2 O py 41 0.118422 2 O py 94 0.102716 4 C px Vector 15 Occ=2.000000D+00 E=-7.001342D-01 MO Center= -5.4D-01, -6.5D-01, 9.2D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.201653 3 N py 8 -0.180871 1 C py 36 0.175562 2 O px 62 0.132750 3 N py 65 -0.132074 3 N px 93 0.132477 4 C s 4 -0.120233 1 C py 32 0.118756 2 O px 7 0.117887 1 C px 70 0.116741 3 N py Vector 16 Occ=2.000000D+00 E=-6.156522D-01 MO Center= -2.1D-02, -2.4D-01, 1.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.165762 3 N px 153 -0.166162 6 N py 182 0.147388 7 N py 94 -0.144388 4 C px 215 -0.136997 9 H s 7 -0.133686 1 C px 61 0.111528 3 N px 181 0.111717 7 N px 149 -0.108515 6 N py 38 -0.107946 2 O pz Vector 17 Occ=2.000000D+00 E=-6.019384D-01 MO Center= 1.3D-01, 8.1D-02, 1.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.156081 6 N px 9 0.141492 1 C pz 67 0.138960 3 N pz 225 0.128375 10 H s 94 -0.122401 4 C px 38 0.120582 2 O pz 215 -0.112415 9 H s 96 0.110195 4 C pz 65 0.107627 3 N px 71 0.107948 3 N pz Vector 18 Occ=2.000000D+00 E=-5.829774D-01 MO Center= 4.5D-01, -2.1D-02, -1.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.167766 10 H s 152 0.163241 6 N px 153 0.144658 6 N py 37 -0.135044 2 O py 65 0.117045 3 N px 182 -0.117281 7 N py 8 0.115589 1 C py 224 0.111964 10 H s 148 0.110580 6 N px 154 -0.100440 6 N pz Vector 19 Occ=2.000000D+00 E=-5.444557D-01 MO Center= -3.5D-01, 1.9D-01, -4.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.236270 5 O s 124 0.217723 5 O py 39 0.188841 2 O s 93 -0.184148 4 C s 122 0.184084 5 O s 37 -0.175931 2 O py 120 0.153390 5 O py 41 -0.140941 2 O py 128 0.138562 5 O py 35 0.135702 2 O s Vector 20 Occ=2.000000D+00 E=-5.235682D-01 MO Center= -3.8D-01, 4.4D-01, -8.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.211172 2 O pz 124 0.199483 5 O py 126 0.198707 5 O s 42 0.170307 2 O pz 95 -0.161288 4 C py 122 0.159498 5 O s 34 0.142264 2 O pz 120 0.141796 5 O py 128 0.128754 5 O py 39 -0.128034 2 O s Vector 21 Occ=2.000000D+00 E=-4.871669D-01 MO Center= -3.0D-01, -9.8D-01, 2.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.249372 2 O px 40 0.205931 2 O px 32 0.168597 2 O px 37 -0.163589 2 O py 41 -0.153398 2 O py 38 0.138624 2 O pz 42 0.133450 2 O pz 96 -0.114353 4 C pz 125 -0.113885 5 O pz 33 -0.111270 2 O py Vector 22 Occ=2.000000D+00 E=-4.318769D-01 MO Center= 2.4D-01, 3.3D-01, -9.1D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.228481 5 O pz 183 -0.216180 7 N pz 129 0.193933 5 O pz 154 -0.177582 6 N pz 187 -0.175200 7 N pz 38 0.155641 2 O pz 121 0.152956 5 O pz 158 -0.149709 6 N pz 179 -0.139722 7 N pz 42 0.138509 2 O pz Vector 23 Occ=2.000000D+00 E=-4.234175D-01 MO Center= 8.9D-01, -1.6D-01, 8.0D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.270015 7 N px 180 0.254679 7 N s 185 0.230342 7 N px 184 0.216326 7 N s 177 0.189143 7 N px 123 0.141694 5 O px 182 -0.140560 7 N py 6 -0.137104 1 C s 151 -0.126356 6 N s 127 0.120802 5 O px Vector 24 Occ=2.000000D+00 E=-3.990795D-01 MO Center= -3.6D-01, 2.8D-03, 1.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.320321 3 N pz 71 0.293224 3 N pz 63 0.206848 3 N pz 154 -0.186537 6 N pz 158 -0.169348 6 N pz 38 -0.153282 2 O pz 42 -0.136435 2 O pz 125 -0.121403 5 O pz 150 -0.119657 6 N pz 129 -0.104866 5 O pz Vector 25 Occ=2.000000D+00 E=-3.573820D-01 MO Center= -1.4D-01, 1.4D+00, -1.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.348516 5 O px 127 0.317107 5 O px 119 0.236180 5 O px 184 -0.174922 7 N s 66 0.137866 3 N py 159 -0.131260 6 N s 112 0.130514 4 C dxy 181 -0.113838 7 N px 124 0.104520 5 O py 182 0.101916 7 N py Vector 26 Occ=2.000000D+00 E=-2.936223D-01 MO Center= 3.7D-01, 3.0D-01, 4.0D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.243781 6 N pz 154 0.236945 6 N pz 183 -0.224920 7 N pz 125 -0.219613 5 O pz 187 -0.218410 7 N pz 129 -0.204172 5 O pz 9 -0.179484 1 C pz 13 -0.163497 1 C pz 150 0.154461 6 N pz 121 -0.147493 5 O pz Vector 27 Occ=0.000000D+00 E=-2.525637D-02 MO Center= -2.3D+00, -1.9D+00, 4.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.393955 8 H s 188 -1.197709 7 N s 217 1.128195 9 H s 101 -0.715416 4 C s 16 0.685195 1 C py 15 0.524474 1 C px 206 0.350174 8 H s 73 0.300157 3 N px 72 -0.283712 3 N s 103 0.274077 4 C py Vector 28 Occ=0.000000D+00 E= 6.678287D-03 MO Center= 1.2D+00, 8.0D-01, -6.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.999003 10 H s 188 -1.437539 7 N s 207 -1.193233 8 H s 14 1.100465 1 C s 160 -1.029632 6 N px 72 -1.022870 3 N s 217 0.935715 9 H s 161 -0.829158 6 N py 226 0.713998 10 H s 101 -0.560316 4 C s Vector 29 Occ=0.000000D+00 E= 1.425288D-02 MO Center= -8.9D-01, -2.1D-01, 8.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.716134 9 H s 227 -1.597250 10 H s 73 1.560037 3 N px 14 -1.482679 1 C s 207 -1.294274 8 H s 188 1.247325 7 N s 160 1.176376 6 N px 216 0.829312 9 H s 10 -0.757064 1 C s 102 0.682595 4 C px Vector 30 Occ=0.000000D+00 E= 3.954543D-02 MO Center= -3.8D-01, -4.6D-01, 2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.283869 1 C s 16 1.952721 1 C py 17 1.453140 1 C pz 72 -1.272053 3 N s 73 -0.996042 3 N px 101 -0.929258 4 C s 104 0.916849 4 C pz 103 0.896648 4 C py 97 0.849908 4 C s 159 0.761450 6 N s Vector 31 Occ=0.000000D+00 E= 4.477373D-02 MO Center= 2.5D-01, -4.8D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.247382 1 C s 101 4.919068 4 C s 72 -2.925240 3 N s 159 -2.055876 6 N s 188 -2.043073 7 N s 10 1.856182 1 C s 227 -1.477253 10 H s 97 1.278768 4 C s 130 -1.191399 5 O s 43 -1.136161 2 O s Vector 32 Occ=0.000000D+00 E= 5.961720D-02 MO Center= 6.2D-01, 4.7D-01, -3.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.363817 1 C px 16 -2.272209 1 C py 130 2.115453 5 O s 103 -2.102724 4 C py 14 -1.858278 1 C s 72 1.683195 3 N s 217 1.632381 9 H s 101 -1.618988 4 C s 188 -1.542052 7 N s 97 -1.333112 4 C s Vector 33 Occ=0.000000D+00 E= 6.545322D-02 MO Center= -2.0D-01, -7.0D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.641909 1 C px 72 3.515814 3 N s 14 -2.751490 1 C s 102 -1.625516 4 C px 207 1.209741 8 H s 190 1.110812 7 N py 43 1.091861 2 O s 101 -1.040537 4 C s 74 -1.001397 3 N py 130 -0.999912 5 O s Vector 34 Occ=0.000000D+00 E= 6.626804D-02 MO Center= -6.1D-01, -3.5D-01, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.023111 3 N s 14 -3.105820 1 C s 15 2.570149 1 C px 130 -2.124871 5 O s 103 1.941401 4 C py 207 1.695803 8 H s 73 1.207388 3 N px 10 -1.132342 1 C s 102 -1.075024 4 C px 99 0.955439 4 C py Vector 35 Occ=0.000000D+00 E= 8.034580D-02 MO Center= -2.4D-01, 3.2D-01, -4.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.162328 1 C py 17 1.687870 1 C pz 104 -1.695754 4 C pz 72 -1.427991 3 N s 43 1.356752 2 O s 14 1.302950 1 C s 101 -1.072271 4 C s 207 0.835183 8 H s 188 -0.823919 7 N s 191 -0.622059 7 N pz Vector 36 Occ=0.000000D+00 E= 8.377883D-02 MO Center= -2.3D-01, 8.3D-01, 1.1D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.307326 4 C s 159 -2.643181 6 N s 188 2.166427 7 N s 14 -1.981051 1 C s 16 -1.976418 1 C py 102 1.884524 4 C px 104 1.698548 4 C pz 15 -1.275250 1 C px 206 -0.734025 8 H s 162 -0.710639 6 N pz Vector 37 Occ=0.000000D+00 E= 9.247934D-02 MO Center= -5.5D-01, -6.8D-01, 3.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.487185 1 C s 101 -4.747005 4 C s 159 4.593840 6 N s 207 -3.577335 8 H s 103 3.406050 4 C py 16 -3.322652 1 C py 43 -3.301615 2 O s 72 2.560163 3 N s 160 -2.552706 6 N px 15 -2.233404 1 C px Vector 38 Occ=0.000000D+00 E= 1.040000D-01 MO Center= -4.9D-01, 9.3D-01, 2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 7.237784 4 C px 159 -7.164820 6 N s 72 5.534517 3 N s 217 3.989316 9 H s 14 -3.196688 1 C s 15 2.973095 1 C px 227 -2.739860 10 H s 101 2.316130 4 C s 43 1.531823 2 O s 188 -1.080152 7 N s Vector 39 Occ=0.000000D+00 E= 1.141787D-01 MO Center= 4.2D-01, -1.3D-01, -3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.211251 4 C s 14 -18.296587 1 C s 188 18.076647 7 N s 159 -14.560591 6 N s 16 -10.459627 1 C py 103 -8.586245 4 C py 161 4.382503 6 N py 190 3.925948 7 N py 189 -2.345040 7 N px 15 -2.282578 1 C px Vector 40 Occ=0.000000D+00 E= 1.272349D-01 MO Center= -6.5D-01, -4.1D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.433175 4 C s 14 -7.408370 1 C s 73 -4.279645 3 N px 15 2.611411 1 C px 97 2.606043 4 C s 74 -2.543731 3 N py 103 -2.376688 4 C py 10 1.919435 1 C s 217 -1.788874 9 H s 159 -1.503669 6 N s Vector 41 Occ=0.000000D+00 E= 1.388984D-01 MO Center= 1.7D-01, -1.5D-02, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.197342 7 N s 159 -5.467084 6 N s 101 -5.243763 4 C s 14 4.974200 1 C s 161 3.538464 6 N py 190 2.503581 7 N py 74 2.230414 3 N py 73 1.556826 3 N px 217 1.289020 9 H s 10 -1.158026 1 C s Vector 42 Occ=0.000000D+00 E= 1.428496D-01 MO Center= -9.5D-01, 2.2D-01, -5.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.394805 1 C s 101 -10.073836 4 C s 16 5.211113 1 C py 103 3.977130 4 C py 217 -3.469329 9 H s 73 -3.100745 3 N px 159 2.989103 6 N s 74 2.274099 3 N py 10 2.188985 1 C s 155 -1.573382 6 N s Vector 43 Occ=0.000000D+00 E= 1.509448D-01 MO Center= 1.8D+00, 1.1D+00, 4.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 6.542823 6 N px 73 4.526238 3 N px 227 -4.269154 10 H s 72 3.987860 3 N s 226 -2.684227 10 H s 97 2.373768 4 C s 161 2.189401 6 N py 217 2.198218 9 H s 216 1.695259 9 H s 10 -1.348813 1 C s Vector 44 Occ=0.000000D+00 E= 1.774883D-01 MO Center= -1.9D-01, -6.2D-01, -9.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.635637 4 C s 188 -7.073507 7 N s 159 4.512056 6 N s 161 -3.874799 6 N py 15 -3.465738 1 C px 190 -2.913525 7 N py 16 -2.861124 1 C py 72 -2.629533 3 N s 14 -2.265449 1 C s 189 2.067503 7 N px Vector 45 Occ=0.000000D+00 E= 1.889141D-01 MO Center= 5.1D-01, -3.4D-01, -2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.959821 4 C s 159 -2.933159 6 N s 189 2.308404 7 N px 206 2.274902 8 H s 160 -2.195816 6 N px 43 -2.107102 2 O s 103 -1.982531 4 C py 161 1.945091 6 N py 72 -1.727198 3 N s 97 -1.733960 4 C s Vector 46 Occ=0.000000D+00 E= 1.958453D-01 MO Center= 9.9D-02, -7.4D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -4.670193 4 C s 10 4.487687 1 C s 14 3.398078 1 C s 74 2.998340 3 N py 97 -2.949768 4 C s 159 2.950530 6 N s 15 -2.615288 1 C px 102 2.210643 4 C px 72 2.004058 3 N s 207 -1.847109 8 H s Vector 47 Occ=0.000000D+00 E= 1.997304D-01 MO Center= 4.3D-01, 6.8D-02, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.531590 3 N s 97 -5.186291 4 C s 101 -4.018248 4 C s 159 3.235296 6 N s 73 2.219540 3 N px 189 2.009012 7 N px 14 -1.793781 1 C s 188 -1.617328 7 N s 75 -1.608167 3 N pz 160 -1.473714 6 N px Vector 48 Occ=0.000000D+00 E= 2.083012D-01 MO Center= -4.5D-01, -5.9D-01, 6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.262185 3 N s 101 -7.879641 4 C s 159 6.511056 6 N s 14 -5.204422 1 C s 10 -4.259577 1 C s 97 -2.787864 4 C s 207 2.432203 8 H s 15 2.370604 1 C px 216 -2.351444 9 H s 16 1.915660 1 C py Vector 49 Occ=0.000000D+00 E= 2.201221D-01 MO Center= 6.2D-01, -2.6D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.630154 1 C px 102 -3.522430 4 C px 161 3.200031 6 N py 72 -2.952641 3 N s 74 -2.949996 3 N py 159 2.601171 6 N s 191 2.238767 7 N pz 73 -1.960673 3 N px 10 -1.824449 1 C s 188 1.778621 7 N s Vector 50 Occ=0.000000D+00 E= 2.281802D-01 MO Center= 3.3D-01, -6.1D-01, 8.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.777835 1 C s 16 4.909780 1 C py 190 -4.280494 7 N py 74 4.056065 3 N py 101 -3.912345 4 C s 72 -3.009405 3 N s 160 2.482042 6 N px 10 2.405401 1 C s 15 -2.384040 1 C px 159 2.050045 6 N s Vector 51 Occ=0.000000D+00 E= 2.484731D-01 MO Center= 5.6D-02, -6.5D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.266228 6 N s 15 -3.749718 1 C px 190 -3.478532 7 N py 73 3.458643 3 N px 97 -3.398765 4 C s 188 -3.096565 7 N s 14 -2.983661 1 C s 16 -2.942081 1 C py 216 2.936540 9 H s 10 -2.512410 1 C s Vector 52 Occ=0.000000D+00 E= 2.499364D-01 MO Center= -1.4D-01, -1.3D+00, 4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.281397 1 C s 16 4.493219 1 C py 10 3.918604 1 C s 159 -3.670005 6 N s 101 -3.289122 4 C s 161 3.114596 6 N py 97 2.537248 4 C s 15 2.478532 1 C px 45 -2.386702 2 O py 73 -2.170864 3 N px Vector 53 Occ=0.000000D+00 E= 2.646278D-01 MO Center= -2.0D-01, 5.1D-01, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 13.325082 6 N s 73 -7.018762 3 N px 216 -5.598335 9 H s 188 -5.503547 7 N s 14 5.354765 1 C s 226 -4.922580 10 H s 10 4.308249 1 C s 97 3.992094 4 C s 160 2.679400 6 N px 217 -2.576731 9 H s Vector 54 Occ=0.000000D+00 E= 2.691303D-01 MO Center= 2.8D-01, -1.1D+00, -9.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.758243 6 N s 72 -7.325103 3 N s 206 -5.678469 8 H s 43 4.967032 2 O s 190 -4.656340 7 N py 44 -3.200414 2 O px 102 -2.644350 4 C px 188 -2.497558 7 N s 46 2.415724 2 O pz 16 2.092979 1 C py Vector 55 Occ=0.000000D+00 E= 2.728581D-01 MO Center= 8.1D-03, -5.3D-01, -9.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.945241 6 N s 188 -5.806516 7 N s 190 -5.301585 7 N py 43 -4.535825 2 O s 161 -4.024589 6 N py 72 3.836964 3 N s 45 -2.604328 2 O py 216 -2.420246 9 H s 97 2.361301 4 C s 16 2.220740 1 C py Vector 56 Occ=0.000000D+00 E= 2.854985D-01 MO Center= -1.7D-01, -3.3D-01, 2.1D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.858044 4 C s 159 -11.666164 6 N s 188 9.550947 7 N s 14 -8.694151 1 C s 72 -5.145832 3 N s 160 3.326955 6 N px 97 3.232948 4 C s 74 -3.121045 3 N py 43 2.794995 2 O s 103 -2.394480 4 C py Vector 57 Occ=0.000000D+00 E= 2.896758D-01 MO Center= -2.7D-01, 9.5D-02, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -16.914411 7 N s 159 16.323742 6 N s 72 -10.642465 3 N s 14 9.951982 1 C s 190 -6.632995 7 N py 101 -6.564624 4 C s 16 4.545347 1 C py 216 4.412565 9 H s 10 4.216342 1 C s 161 -4.168808 6 N py Vector 58 Occ=0.000000D+00 E= 2.967519D-01 MO Center= 6.2D-01, 3.8D-02, -8.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.110511 7 N s 159 -12.570382 6 N s 161 11.508871 6 N py 190 8.310799 7 N py 102 -5.204003 4 C px 73 3.756140 3 N px 226 -3.555108 10 H s 43 -3.258588 2 O s 216 3.151229 9 H s 72 -3.120546 3 N s Vector 59 Occ=0.000000D+00 E= 3.197070D-01 MO Center= -4.1D-01, 1.5D+00, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.149935 1 C s 101 -3.514666 4 C s 159 2.999245 6 N s 104 -2.919756 4 C pz 43 -2.726946 2 O s 133 2.460090 5 O pz 17 2.396278 1 C pz 103 1.951280 4 C py 72 -1.740260 3 N s 46 -1.681774 2 O pz Vector 60 Occ=0.000000D+00 E= 3.256185D-01 MO Center= 2.7D-01, 5.3D-01, -4.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.356528 3 N s 14 -7.929599 1 C s 101 7.585571 4 C s 73 6.773120 3 N px 160 6.781914 6 N px 159 -6.283064 6 N s 226 -4.474883 10 H s 161 4.450721 6 N py 155 3.678332 6 N s 103 -3.480536 4 C py Vector 61 Occ=0.000000D+00 E= 3.388085D-01 MO Center= -3.7D-02, 1.6D+00, 2.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.143692 6 N s 188 -9.475025 7 N s 190 -4.986100 7 N py 160 4.522736 6 N px 14 -4.409711 1 C s 161 -4.282446 6 N py 102 -3.179395 4 C px 131 3.046491 5 O px 10 -2.713224 1 C s 189 -2.589887 7 N px Vector 62 Occ=0.000000D+00 E= 3.421071D-01 MO Center= 5.4D-02, 8.7D-01, -3.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 31.854472 6 N s 188 -28.291892 7 N s 14 16.756982 1 C s 101 -15.494946 4 C s 103 8.397709 4 C py 190 -7.710161 7 N py 161 -6.919416 6 N py 97 -5.583096 4 C s 10 5.372026 1 C s 43 -4.924760 2 O s Vector 63 Occ=0.000000D+00 E= 3.529723D-01 MO Center= 2.5D-01, 1.1D-01, -9.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 25.441300 7 N s 101 21.924650 4 C s 159 -21.817252 6 N s 14 -19.206958 1 C s 16 -13.057547 1 C py 103 -9.617880 4 C py 190 8.657484 7 N py 160 -6.633707 6 N px 130 -5.795125 5 O s 226 4.842897 10 H s Vector 64 Occ=0.000000D+00 E= 3.741822D-01 MO Center= -3.5D-02, -6.0D-01, -2.7D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.592908 4 C s 43 -7.499705 2 O s 72 -4.659405 3 N s 14 -4.617664 1 C s 188 4.585003 7 N s 97 3.771952 4 C s 16 -3.654236 1 C py 10 3.233415 1 C s 103 -3.226223 4 C py 189 -2.934838 7 N px Vector 65 Occ=0.000000D+00 E= 3.822892D-01 MO Center= 4.5D-01, -2.7D-01, -2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -12.472230 7 N s 159 11.601427 6 N s 160 -9.258855 6 N px 43 9.174162 2 O s 72 -6.342133 3 N s 73 -4.818001 3 N px 226 4.581958 10 H s 189 4.373447 7 N px 10 4.078745 1 C s 101 -3.822971 4 C s Vector 66 Occ=0.000000D+00 E= 3.975838D-01 MO Center= -2.4D-01, 1.2D+00, -8.7D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 9.772510 5 O s 188 -9.249328 7 N s 97 -5.790281 4 C s 74 -4.824994 3 N py 161 -4.834290 6 N py 132 -3.428434 5 O py 159 3.284831 6 N s 101 -2.830388 4 C s 226 2.692543 10 H s 43 -2.230655 2 O s Vector 67 Occ=0.000000D+00 E= 4.644521D-01 MO Center= -4.5D-01, -2.2D-02, -1.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 5.373724 9 H s 72 -3.970202 3 N s 101 3.740373 4 C s 130 -3.566223 5 O s 159 -3.424189 6 N s 226 3.364269 10 H s 188 3.265344 7 N s 15 -3.103064 1 C px 12 -2.799828 1 C py 73 2.769580 3 N px Vector 68 Occ=0.000000D+00 E= 5.070296D-01 MO Center= -7.6D-04, 4.3D-01, 3.9D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.060573 6 N s 188 -13.904419 7 N s 97 -12.851323 4 C s 10 8.904503 1 C s 101 -7.359088 4 C s 190 -6.082420 7 N py 14 5.533491 1 C s 130 5.176527 5 O s 161 -4.349480 6 N py 226 -4.226887 10 H s Vector 69 Occ=0.000000D+00 E= 5.240718D-01 MO Center= -7.9D-01, -1.3D+00, 2.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.598447 6 N s 188 -5.091438 7 N s 101 -4.717440 4 C s 206 -4.730208 8 H s 14 3.715673 1 C s 216 -2.942691 9 H s 73 -2.819631 3 N px 16 2.505041 1 C py 190 -2.185934 7 N py 103 1.903864 4 C py Vector 70 Occ=0.000000D+00 E= 5.305458D-01 MO Center= -1.4D-01, -5.3D-01, 5.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.888754 6 N s 97 -6.761979 4 C s 101 -5.153686 4 C s 11 -3.831323 1 C px 184 3.354076 7 N s 14 2.934297 1 C s 190 -2.682446 7 N py 43 -2.055553 2 O s 188 -2.036564 7 N s 93 1.860151 4 C s Vector 71 Occ=0.000000D+00 E= 5.545997D-01 MO Center= -1.3D-01, -5.7D-01, 1.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 22.407819 1 C s 97 11.058202 4 C s 72 -10.546307 3 N s 14 8.775866 1 C s 188 -8.618084 7 N s 6 -5.800686 1 C s 43 -3.972311 2 O s 68 -3.884635 3 N s 159 3.892019 6 N s 101 3.171904 4 C s Vector 72 Occ=0.000000D+00 E= 5.694773D-01 MO Center= -3.2D-01, -1.6D-01, 1.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 3.220760 3 N px 97 -2.845678 4 C s 184 2.728701 7 N s 15 -2.529160 1 C px 11 -2.414198 1 C px 74 2.057720 3 N py 161 -1.998408 6 N py 10 -1.928761 1 C s 12 -1.891955 1 C py 216 1.861950 9 H s Vector 73 Occ=0.000000D+00 E= 5.969082D-01 MO Center= -3.1D-01, -5.3D-01, -1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.702420 1 C s 72 -5.749311 3 N s 14 4.875815 1 C s 97 4.685471 4 C s 68 -3.931592 3 N s 99 -3.084389 4 C py 11 -2.676257 1 C px 160 2.688881 6 N px 155 -2.464841 6 N s 184 2.469532 7 N s Vector 74 Occ=0.000000D+00 E= 6.088607D-01 MO Center= 6.8D-01, -3.8D-02, -2.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.707859 7 N s 72 7.687931 3 N s 14 -7.519938 1 C s 97 6.580752 4 C s 101 6.467369 4 C s 68 5.715800 3 N s 159 -5.136938 6 N s 226 -4.975220 10 H s 16 -4.826401 1 C py 130 -4.069949 5 O s Vector 75 Occ=0.000000D+00 E= 6.261469D-01 MO Center= 1.5D-02, -3.2D-01, -1.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.251162 4 C s 159 -11.193403 6 N s 188 9.634018 7 N s 99 -7.465281 4 C py 10 -6.585495 1 C s 72 -6.405024 3 N s 155 -5.307294 6 N s 68 -4.800486 3 N s 161 4.072954 6 N py 160 3.963749 6 N px Vector 76 Occ=0.000000D+00 E= 6.412130D-01 MO Center= -1.3D-01, 6.8D-01, -4.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.629777 6 N s 226 -4.994046 10 H s 216 4.906335 9 H s 73 4.834099 3 N px 97 -4.609060 4 C s 102 -4.107139 4 C px 101 -3.821159 4 C s 161 3.751273 6 N py 98 -2.967285 4 C px 155 2.369279 6 N s Vector 77 Occ=0.000000D+00 E= 6.649753D-01 MO Center= -1.9D-01, 6.3D-01, 1.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -5.685660 6 N s 72 5.358725 3 N s 216 -5.180543 9 H s 73 -3.637394 3 N px 102 3.601291 4 C px 226 3.492650 10 H s 68 3.448461 3 N s 10 3.319246 1 C s 97 2.941616 4 C s 161 -2.926039 6 N py Vector 78 Occ=0.000000D+00 E= 6.701404D-01 MO Center= 3.9D-01, 8.3D-02, 1.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.178331 4 C s 130 -4.414021 5 O s 11 -4.377116 1 C px 101 4.271319 4 C s 68 4.174507 3 N s 188 4.086328 7 N s 43 -3.887493 2 O s 99 3.707807 4 C py 93 -3.244776 4 C s 184 2.996797 7 N s Vector 79 Occ=0.000000D+00 E= 6.970862D-01 MO Center= -7.4D-01, -5.0D-01, -5.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.689136 3 N s 10 -8.646847 1 C s 14 -7.622943 1 C s 184 -4.341316 7 N s 155 -4.290600 6 N s 98 4.060660 4 C px 6 3.196184 1 C s 159 -2.978771 6 N s 73 2.522919 3 N px 188 2.285002 7 N s Vector 80 Occ=0.000000D+00 E= 7.127669D-01 MO Center= 6.1D-04, 2.6D-01, -1.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.757769 4 C s 12 -4.824790 1 C py 98 -4.013124 4 C px 159 3.133423 6 N s 160 -2.937115 6 N px 70 -2.862097 3 N py 39 -2.501275 2 O s 130 -2.477544 5 O s 43 -2.162530 2 O s 68 -2.073089 3 N s Vector 81 Occ=0.000000D+00 E= 7.223473D-01 MO Center= -8.4D-03, 2.3D-02, 7.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.984090 3 N s 101 -4.793651 4 C s 14 4.554373 1 C s 12 -3.585024 1 C py 188 -3.205059 7 N s 43 -3.180841 2 O s 68 2.669434 3 N s 69 2.539821 3 N px 184 1.774426 7 N s 97 -1.749865 4 C s Vector 82 Occ=0.000000D+00 E= 7.235820D-01 MO Center= -1.5D-01, -1.0D-01, 1.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.852991 7 N s 101 5.721917 4 C s 97 5.209964 4 C s 72 -4.770642 3 N s 14 -4.668913 1 C s 68 -4.248814 3 N s 73 -3.772134 3 N px 98 -2.978106 4 C px 216 -2.812010 9 H s 155 2.351377 6 N s Vector 83 Occ=0.000000D+00 E= 7.416295D-01 MO Center= -2.4D-01, 4.6D-01, -3.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.361271 4 C s 14 -6.251121 1 C s 99 5.385926 4 C py 130 -5.255033 5 O s 97 5.137086 4 C s 155 4.007364 6 N s 159 -3.873316 6 N s 12 3.087790 1 C py 103 -2.784187 4 C py 10 2.562245 1 C s Vector 84 Occ=0.000000D+00 E= 7.676228D-01 MO Center= 1.0D-01, 4.4D-01, 1.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -5.275622 6 N s 68 5.143376 3 N s 101 2.839213 4 C s 43 2.523946 2 O s 11 2.294921 1 C px 72 2.071851 3 N s 98 1.871406 4 C px 188 -1.832373 7 N s 99 1.783996 4 C py 155 1.738504 6 N s Vector 85 Occ=0.000000D+00 E= 7.866246D-01 MO Center= 5.1D-02, -6.8D-02, -2.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.581408 6 N s 155 -5.800063 6 N s 101 -5.570367 4 C s 43 -4.122547 2 O s 14 3.321462 1 C s 68 -3.307051 3 N s 11 -3.142879 1 C px 160 -2.926217 6 N px 15 -2.461758 1 C px 10 2.188354 1 C s Vector 86 Occ=0.000000D+00 E= 7.958805D-01 MO Center= 5.3D-01, -5.4D-01, 2.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.070589 6 N s 97 -4.960766 4 C s 155 -4.029575 6 N s 161 -4.046369 6 N py 43 3.925027 2 O s 12 3.730181 1 C py 99 2.942496 4 C py 226 2.858533 10 H s 188 -2.466188 7 N s 160 -2.440459 6 N px Vector 87 Occ=0.000000D+00 E= 8.185371D-01 MO Center= 1.4D-01, -1.3D-01, 2.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.922181 3 N s 72 -7.201982 3 N s 159 6.253051 6 N s 97 -6.202062 4 C s 160 -5.932051 6 N px 226 4.625156 10 H s 73 -3.168637 3 N px 161 -3.153438 6 N py 64 -3.104349 3 N s 188 -2.893797 7 N s Vector 88 Occ=0.000000D+00 E= 8.310844D-01 MO Center= -4.2D-02, 2.4D-01, 3.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.177133 7 N s 155 8.561746 6 N s 10 -7.458240 1 C s 72 6.799871 3 N s 73 5.791665 3 N px 68 -5.027379 3 N s 160 4.555091 6 N px 216 3.955066 9 H s 188 -3.481114 7 N s 98 -2.902647 4 C px Vector 89 Occ=0.000000D+00 E= 8.387930D-01 MO Center= 1.5D-01, 1.7D-01, -2.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.797256 1 C s 68 -9.440544 3 N s 97 7.984452 4 C s 12 2.615564 1 C py 130 -2.603341 5 O s 184 -2.509718 7 N s 14 2.410965 1 C s 155 -2.195174 6 N s 161 2.175730 6 N py 226 -2.128829 10 H s Vector 90 Occ=0.000000D+00 E= 8.506550D-01 MO Center= 1.2D+00, -6.1D-01, 3.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.056449 7 N s 159 17.150612 6 N s 101 -8.114174 4 C s 14 8.046518 1 C s 97 -6.549231 4 C s 160 -4.850084 6 N px 161 -4.537944 6 N py 10 4.453720 1 C s 226 2.693800 10 H s 103 2.673755 4 C py Vector 91 Occ=0.000000D+00 E= 8.669293D-01 MO Center= 8.3D-01, -2.3D-01, -1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.692391 7 N s 159 -9.566893 6 N s 101 5.790625 4 C s 14 -5.241883 1 C s 68 3.549685 3 N s 184 -2.594154 7 N s 10 -2.576013 1 C s 16 -2.576853 1 C py 43 -2.415391 2 O s 12 -2.266376 1 C py Vector 92 Occ=0.000000D+00 E= 8.907065D-01 MO Center= 3.4D-01, -3.4D-01, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.140539 6 N s 155 -11.034411 6 N s 188 -9.099987 7 N s 184 7.699146 7 N s 97 5.695357 4 C s 101 -5.544172 4 C s 14 5.456650 1 C s 190 -4.475786 7 N py 186 4.293403 7 N py 157 3.003537 6 N py Vector 93 Occ=0.000000D+00 E= 9.252243D-01 MO Center= -1.4D-01, -5.7D-01, -7.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.532299 7 N s 159 -9.632709 6 N s 184 -9.349980 7 N s 155 7.983479 6 N s 101 6.011408 4 C s 72 -4.805898 3 N s 10 4.772640 1 C s 14 -4.559818 1 C s 190 4.348007 7 N py 130 -3.833676 5 O s Vector 94 Occ=0.000000D+00 E= 9.397607D-01 MO Center= 1.6D-01, -1.6D-01, 1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.188191 7 N s 10 -8.158511 1 C s 11 -5.991943 1 C px 68 5.984867 3 N s 155 -5.550656 6 N s 185 -5.300237 7 N px 188 3.934206 7 N s 98 3.399030 4 C px 159 -2.950352 6 N s 14 2.791855 1 C s Vector 95 Occ=0.000000D+00 E= 9.595218D-01 MO Center= 6.7D-01, 7.7D-02, 1.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.200468 6 N s 188 -11.472717 7 N s 43 -4.681771 2 O s 190 -4.535394 7 N py 155 -4.406705 6 N s 12 -4.360128 1 C py 184 4.329295 7 N s 130 4.274897 5 O s 99 -4.049328 4 C py 14 4.013487 1 C s Vector 96 Occ=0.000000D+00 E= 9.636668D-01 MO Center= -1.0D-02, -1.2D+00, 3.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.360411 2 O s 12 4.392374 1 C py 159 -4.315384 6 N s 184 -4.090398 7 N s 155 3.391685 6 N s 72 2.840055 3 N s 10 -2.691504 1 C s 40 2.331736 2 O px 205 2.170653 8 H s 130 -1.952984 5 O s Vector 97 Occ=0.000000D+00 E= 1.014944D+00 MO Center= -7.7D-03, 3.3D-02, -3.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.588165 7 N s 184 -5.384330 7 N s 155 4.954637 6 N s 159 -3.839778 6 N s 68 3.497358 3 N s 99 3.423967 4 C py 130 -3.105206 5 O s 97 -2.508790 4 C s 14 -2.252366 1 C s 101 2.129771 4 C s Vector 98 Occ=0.000000D+00 E= 1.030875D+00 MO Center= -1.5D-01, -1.1D-01, -6.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.991667 4 C s 155 -5.703286 6 N s 69 -5.487328 3 N px 10 5.376054 1 C s 68 -4.551636 3 N s 184 -4.378346 7 N s 99 -4.199774 4 C py 101 3.475591 4 C s 43 -3.062344 2 O s 72 -2.625183 3 N s Vector 99 Occ=0.000000D+00 E= 1.056788D+00 MO Center= -1.9D-01, 3.7D-01, 4.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -6.511298 4 C py 97 6.227778 4 C s 126 4.621862 5 O s 130 4.025227 5 O s 39 3.809583 2 O s 68 -3.611716 3 N s 155 -3.516773 6 N s 93 -3.300518 4 C s 184 2.917219 7 N s 160 2.795270 6 N px Vector 100 Occ=0.000000D+00 E= 1.076257D+00 MO Center= -2.7D-02, 6.2D-01, 4.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 5.535771 3 N px 130 -5.327022 5 O s 99 4.745706 4 C py 68 4.721492 3 N s 43 -3.689383 2 O s 39 3.532404 2 O s 215 2.901378 9 H s 188 2.600587 7 N s 128 2.346152 5 O py 12 -2.261179 1 C py Vector 101 Occ=0.000000D+00 E= 1.096171D+00 MO Center= 1.7D-01, -2.9D-01, -1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.260490 6 N s 184 -4.753371 7 N s 156 -4.401044 6 N px 10 3.592081 1 C s 225 2.717849 10 H s 43 -2.685468 2 O s 97 -2.310806 4 C s 68 2.261385 3 N s 185 2.232622 7 N px 188 -2.224556 7 N s Vector 102 Occ=0.000000D+00 E= 1.108041D+00 MO Center= -9.8D-03, -2.6D-01, 1.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.133865 7 N s 97 8.004320 4 C s 155 -7.079029 6 N s 68 -6.751920 3 N s 99 -5.484879 4 C py 11 -4.937092 1 C px 156 4.533623 6 N px 159 -4.042494 6 N s 188 3.967584 7 N s 72 -3.722544 3 N s Vector 103 Occ=0.000000D+00 E= 1.117764D+00 MO Center= -3.9D-01, -1.1D+00, -3.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.319991 7 N s 101 7.247740 4 C s 14 -7.146574 1 C s 43 -6.252215 2 O s 16 -6.070155 1 C py 159 -5.468613 6 N s 97 -5.394992 4 C s 68 4.961107 3 N s 10 -3.516530 1 C s 155 3.403356 6 N s Vector 104 Occ=0.000000D+00 E= 1.140229D+00 MO Center= -3.2D-01, -8.5D-01, 1.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.250709 7 N s 155 -4.268872 6 N s 14 3.925187 1 C s 101 -3.883503 4 C s 11 -3.668012 1 C px 159 3.532580 6 N s 188 -2.938750 7 N s 16 2.886980 1 C py 39 -2.828575 2 O s 72 -1.918674 3 N s Vector 105 Occ=0.000000D+00 E= 1.168814D+00 MO Center= -3.1D-01, -8.2D-01, -1.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.385622 1 C s 68 -6.169928 3 N s 101 4.715866 4 C s 97 4.243256 4 C s 126 -3.828082 5 O s 159 -3.272787 6 N s 14 -3.199532 1 C s 39 -2.964413 2 O s 156 2.622812 6 N px 11 -2.599002 1 C px Vector 106 Occ=0.000000D+00 E= 1.180012D+00 MO Center= -3.1D-01, 8.4D-01, -5.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.537505 4 C s 68 -6.658802 3 N s 12 6.610577 1 C py 39 6.211089 2 O s 184 -5.267539 7 N s 10 4.282368 1 C s 69 -3.804570 3 N px 156 3.219878 6 N px 130 -2.863970 5 O s 11 2.612662 1 C px Vector 107 Occ=0.000000D+00 E= 1.220842D+00 MO Center= -3.9D-01, 1.7D+00, -1.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.857370 4 C s 129 1.821135 5 O pz 68 -1.658108 3 N s 12 1.549805 1 C py 184 -1.536644 7 N s 126 -1.423981 5 O s 72 -1.390601 3 N s 10 1.324059 1 C s 104 1.296332 4 C pz 133 -1.301767 5 O pz Vector 108 Occ=0.000000D+00 E= 1.222516D+00 MO Center= -8.2D-02, 9.1D-01, 1.2D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.837242 7 N s 10 -6.042686 1 C s 11 -4.905669 1 C px 68 -4.404048 3 N s 97 4.026639 4 C s 99 -3.329921 4 C py 126 2.908216 5 O s 159 -2.706744 6 N s 12 -2.457851 1 C py 39 -2.250763 2 O s Vector 109 Occ=0.000000D+00 E= 1.244683D+00 MO Center= -7.0D-02, 5.2D-01, 9.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.930358 1 C s 188 -6.554044 7 N s 97 -5.255928 4 C s 159 4.487832 6 N s 184 -3.859357 7 N s 14 3.358969 1 C s 70 2.487267 3 N py 126 2.274699 5 O s 161 -1.972929 6 N py 39 -1.927690 2 O s Vector 110 Occ=0.000000D+00 E= 1.274295D+00 MO Center= -2.1D-01, 3.7D-01, -2.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.756399 7 N s 11 -6.858609 1 C px 155 -4.385923 6 N s 39 -3.784054 2 O s 70 3.183766 3 N py 97 3.135867 4 C s 10 -2.770477 1 C s 98 2.672353 4 C px 68 -2.406820 3 N s 188 2.271263 7 N s Vector 111 Occ=0.000000D+00 E= 1.298258D+00 MO Center= -3.4D-01, -2.8D-03, -2.5D-04, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.848672 4 C s 10 -7.038393 1 C s 126 -6.552161 5 O s 159 -6.417525 6 N s 188 5.385679 7 N s 39 5.354712 2 O s 70 -5.372972 3 N py 184 -5.055129 7 N s 11 4.853465 1 C px 98 -4.679410 4 C px Vector 112 Occ=0.000000D+00 E= 1.312762D+00 MO Center= -2.0D-02, -3.9D-01, 2.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -9.143049 4 C s 12 8.790678 1 C py 39 7.671468 2 O s 10 4.170585 1 C s 157 3.666539 6 N py 68 -3.531373 3 N s 70 3.483129 3 N py 126 -3.097590 5 O s 99 2.957455 4 C py 41 2.658844 2 O py Vector 113 Occ=0.000000D+00 E= 1.348016D+00 MO Center= 5.0D-01, -1.1D-01, 7.5D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.064894 6 N s 184 9.725257 7 N s 10 7.776698 1 C s 157 7.357594 6 N py 188 -6.809804 7 N s 97 -6.215306 4 C s 126 5.607573 5 O s 12 -5.054124 1 C py 99 -3.998086 4 C py 186 3.800567 7 N py Vector 114 Occ=0.000000D+00 E= 1.360527D+00 MO Center= -7.5D-02, -3.7D-01, 3.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.654095 7 N s 99 -3.761745 4 C py 126 3.558244 5 O s 157 3.247543 6 N py 68 -3.119694 3 N s 155 -3.056365 6 N s 39 -2.963413 2 O s 216 -1.820888 9 H s 10 1.683710 1 C s 11 -1.687625 1 C px Vector 115 Occ=0.000000D+00 E= 1.394119D+00 MO Center= -4.5D-01, -7.3D-01, 1.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.064203 1 C s 12 5.575494 1 C py 39 5.602565 2 O s 68 -4.992807 3 N s 159 3.609627 6 N s 126 -3.453810 5 O s 72 -3.388140 3 N s 188 -3.287785 7 N s 97 -3.172686 4 C s 70 2.998306 3 N py Vector 116 Occ=0.000000D+00 E= 1.410904D+00 MO Center= -2.4D-01, 1.5D-01, 2.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.945625 4 C s 99 8.242902 4 C py 126 -7.329392 5 O s 10 6.969956 1 C s 68 6.605777 3 N s 159 -4.362074 6 N s 155 4.317701 6 N s 184 -4.256920 7 N s 130 -4.190204 5 O s 101 3.714739 4 C s Vector 117 Occ=0.000000D+00 E= 1.438274D+00 MO Center= -1.6D-01, 3.3D-01, -5.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.031589 4 C s 10 6.401766 1 C s 99 5.830155 4 C py 126 -5.714225 5 O s 155 4.558558 6 N s 226 -4.255132 10 H s 216 3.991868 9 H s 130 -3.693372 5 O s 69 3.564438 3 N px 184 -3.483943 7 N s Vector 118 Occ=0.000000D+00 E= 1.474741D+00 MO Center= -2.4D-01, -1.3D-01, 2.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -9.004336 5 O s 99 8.465891 4 C py 155 8.414098 6 N s 98 -6.851120 4 C px 159 6.065311 6 N s 156 -5.941792 6 N px 184 -3.684457 7 N s 130 -3.492621 5 O s 97 -3.158712 4 C s 10 -2.722426 1 C s Vector 119 Occ=0.000000D+00 E= 1.486672D+00 MO Center= -1.5D-01, -9.8D-02, -9.9D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.456855 1 C s 99 4.737194 4 C py 68 4.574817 3 N s 126 -3.978374 5 O s 188 -3.163420 7 N s 6 -2.310495 1 C s 161 -2.211016 6 N py 24 -2.186273 1 C dxx 72 2.124312 3 N s 130 -2.073812 5 O s Vector 120 Occ=0.000000D+00 E= 1.518253D+00 MO Center= 2.4D-01, 5.8D-01, -5.1D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.576582 4 C s 184 6.607869 7 N s 126 6.140710 5 O s 72 -4.734926 3 N s 99 -4.532961 4 C py 93 -4.281180 4 C s 157 4.116176 6 N py 114 -3.798216 4 C dyy 12 -3.268828 1 C py 101 3.140897 4 C s Vector 121 Occ=0.000000D+00 E= 1.540491D+00 MO Center= -1.4D-01, -5.0D-01, 5.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.025603 1 C s 97 7.338813 4 C s 68 -6.779868 3 N s 14 6.008475 1 C s 72 -5.794425 3 N s 6 -5.268935 1 C s 24 -5.259237 1 C dxx 70 -4.784919 3 N py 69 -4.415425 3 N px 39 3.942097 2 O s Vector 122 Occ=0.000000D+00 E= 1.554156D+00 MO Center= -4.0D-02, 9.4D-01, 3.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.764594 4 C s 10 7.128543 1 C s 72 -6.942404 3 N s 101 5.377204 4 C s 126 5.306918 5 O s 159 -5.210035 6 N s 68 -5.012698 3 N s 93 -4.998021 4 C s 111 -4.599659 4 C dxx 70 4.547775 3 N py Vector 123 Occ=0.000000D+00 E= 1.579657D+00 MO Center= -1.4D-01, 2.1D-01, -2.2D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.744773 4 C s 68 -7.270768 3 N s 99 -6.622866 4 C py 126 6.020359 5 O s 69 -5.759421 3 N px 188 5.402485 7 N s 159 -5.269522 6 N s 101 4.246205 4 C s 93 -4.113417 4 C s 215 -3.378827 9 H s Vector 124 Occ=0.000000D+00 E= 1.607041D+00 MO Center= 2.6D-01, 3.1D-01, 3.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.205295 4 C s 155 -9.677334 6 N s 99 -8.627662 4 C py 156 8.502541 6 N px 159 -6.924257 6 N s 188 6.646073 7 N s 126 6.343731 5 O s 225 -5.358006 10 H s 68 -5.260962 3 N s 98 5.172576 4 C px Vector 125 Occ=0.000000D+00 E= 1.652691D+00 MO Center= 8.0D-02, 1.2D-01, 3.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.309521 3 N s 155 -5.978320 6 N s 184 -4.735999 7 N s 69 4.386539 3 N px 156 3.499240 6 N px 11 2.938327 1 C px 215 2.928322 9 H s 64 -2.441778 3 N s 98 2.230191 4 C px 126 -1.888597 5 O s Vector 126 Occ=0.000000D+00 E= 1.660631D+00 MO Center= 2.1D-01, 2.2D-02, 3.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.874168 7 N s 39 2.677723 2 O s 26 -2.120699 1 C dxz 68 1.805718 3 N s 200 -1.792168 7 N dxz 157 1.126458 6 N py 206 -1.062304 8 H s 187 0.940258 7 N pz 205 -0.882242 8 H s 11 -0.876433 1 C px Vector 127 Occ=0.000000D+00 E= 1.727312D+00 MO Center= 4.5D-01, 3.6D-01, 1.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.837503 7 N s 39 -2.338434 2 O s 155 1.990391 6 N s 11 -1.864250 1 C px 12 -1.627065 1 C py 156 -1.541841 6 N px 202 1.471934 7 N dyz 70 1.425569 3 N py 93 -1.362894 4 C s 173 1.340719 6 N dyz Vector 128 Occ=0.000000D+00 E= 1.735628D+00 MO Center= -1.3D-01, 8.9D-01, 3.1D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.291880 3 N s 12 -5.958041 1 C py 69 5.827191 3 N px 10 -4.451931 1 C s 97 -4.025731 4 C s 72 3.782084 3 N s 184 3.729884 7 N s 156 -3.355154 6 N px 155 3.259142 6 N s 39 -3.122861 2 O s Vector 129 Occ=0.000000D+00 E= 1.812083D+00 MO Center= 1.9D-01, -2.6D-02, 1.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -8.010934 4 C s 68 7.949331 3 N s 184 4.261013 7 N s 155 3.166421 6 N s 10 -3.101716 1 C s 157 2.546352 6 N py 69 2.448791 3 N px 159 2.396291 6 N s 99 2.304982 4 C py 98 -1.981060 4 C px Vector 130 Occ=0.000000D+00 E= 1.852409D+00 MO Center= 6.2D-03, -8.1D-01, 1.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.615975 1 C s 155 -2.633505 6 N s 12 2.584459 1 C py 97 2.469776 4 C s 70 2.275937 3 N py 185 1.997981 7 N px 188 -1.775923 7 N s 68 -1.634592 3 N s 98 1.639598 4 C px 184 -1.555343 7 N s Vector 131 Occ=0.000000D+00 E= 1.870742D+00 MO Center= -2.7D-02, -6.3D-02, 1.3D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.805507 7 N s 10 -8.065988 1 C s 159 -5.079186 6 N s 14 -4.921488 1 C s 11 -4.680710 1 C px 101 4.625585 4 C s 185 -4.188939 7 N px 68 4.004008 3 N s 188 3.961593 7 N s 70 3.760163 3 N py Vector 132 Occ=0.000000D+00 E= 1.932094D+00 MO Center= 2.6D-01, -3.0D-01, 1.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.565981 7 N s 155 -9.088305 6 N s 68 -7.419898 3 N s 157 5.262075 6 N py 186 5.067867 7 N py 159 4.562318 6 N s 97 4.276171 4 C s 188 -4.063358 7 N s 99 -3.731621 4 C py 10 -3.275796 1 C s Vector 133 Occ=0.000000D+00 E= 1.965554D+00 MO Center= 2.5D-01, 2.8D-01, 4.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.239934 7 N s 68 8.427167 3 N s 12 -3.552683 1 C py 186 2.842816 7 N py 188 -2.505494 7 N s 157 2.275306 6 N py 180 -1.948859 7 N s 27 -1.926510 1 C dyy 10 -1.855044 1 C s 126 1.861579 5 O s Vector 134 Occ=0.000000D+00 E= 1.981374D+00 MO Center= -8.4D-03, 2.4D-01, -4.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.129603 3 N s 155 7.106216 6 N s 184 2.891715 7 N s 27 -2.528903 1 C dyy 12 -2.357285 1 C py 159 -2.332589 6 N s 87 -2.065633 3 N dzz 215 -1.811416 9 H s 114 -1.747199 4 C dyy 39 1.703478 2 O s Vector 135 Occ=0.000000D+00 E= 2.006579D+00 MO Center= 2.0D-01, -2.9D-01, 3.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.650612 7 N s 68 -4.857700 3 N s 11 -4.093098 1 C px 155 -3.971153 6 N s 185 -3.865948 7 N px 159 -3.730057 6 N s 156 3.382584 6 N px 98 2.738753 4 C px 188 2.628658 7 N s 97 2.416126 4 C s Vector 136 Occ=0.000000D+00 E= 2.027656D+00 MO Center= 4.1D-01, 2.8D-01, 8.9D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.157863 6 N s 159 -11.469093 6 N s 68 -11.363425 3 N s 188 6.480714 7 N s 184 -6.354192 7 N s 101 4.313532 4 C s 72 4.166641 3 N s 225 -4.169237 10 H s 160 3.875621 6 N px 14 -3.851050 1 C s Vector 137 Occ=0.000000D+00 E= 2.054222D+00 MO Center= -5.7D-02, -9.2D-01, -3.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.032501 7 N s 155 -7.208570 6 N s 11 -4.542192 1 C px 185 -3.665718 7 N px 97 2.718761 4 C s 68 -2.428827 3 N s 98 1.985282 4 C px 156 1.921512 6 N px 28 1.871832 1 C dyz 24 -1.759263 1 C dxx Vector 138 Occ=0.000000D+00 E= 2.144154D+00 MO Center= 1.7D-01, -9.5D-02, -1.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.814305 9 H s 184 4.305250 7 N s 225 3.922339 10 H s 99 3.711509 4 C py 82 -3.442023 3 N dxx 10 -3.237026 1 C s 126 -2.984442 5 O s 39 -2.797083 2 O s 114 2.695488 4 C dyy 27 2.500038 1 C dyy Vector 139 Occ=0.000000D+00 E= 2.151610D+00 MO Center= 3.7D-01, 3.0D-01, 3.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.182684 6 N s 188 -5.610866 7 N s 114 5.016068 4 C dyy 225 3.943044 10 H s 215 3.891917 9 H s 126 -3.362326 5 O s 186 2.989438 7 N py 12 -2.952381 1 C py 72 2.574545 3 N s 112 -2.562872 4 C dxy Vector 140 Occ=0.000000D+00 E= 2.189703D+00 MO Center= -2.0D-01, -1.2D+00, -6.1D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.583871 2 O s 205 -5.861646 8 H s 68 5.611404 3 N s 188 3.831306 7 N s 25 -3.572208 1 C dxy 40 -3.458541 2 O px 184 -3.459118 7 N s 43 -2.344295 2 O s 64 -2.343702 3 N s 114 2.114727 4 C dyy Vector 141 Occ=0.000000D+00 E= 2.227152D+00 MO Center= 1.8D-01, -1.1D-01, -5.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.339332 7 N s 188 -8.489513 7 N s 155 -6.754245 6 N s 159 5.731232 6 N s 68 -5.235671 3 N s 101 -3.470090 4 C s 25 2.969250 1 C dxy 72 2.859480 3 N s 14 2.807178 1 C s 180 -2.580310 7 N s Vector 142 Occ=0.000000D+00 E= 2.240660D+00 MO Center= -1.9D-01, 3.5D-01, 8.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.732947 7 N s 205 3.723978 8 H s 159 -3.305119 6 N s 39 -2.814157 2 O s 184 -2.802278 7 N s 155 2.693375 6 N s 115 2.187214 4 C dyz 40 1.747913 2 O px 101 1.728783 4 C s 144 1.577396 5 O dyz Vector 143 Occ=0.000000D+00 E= 2.256896D+00 MO Center= 3.2D-01, -4.1D-01, -2.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.258428 7 N s 184 -5.946897 7 N s 215 3.853398 9 H s 39 -3.805728 2 O s 14 -3.704148 1 C s 12 -3.538876 1 C py 43 -2.667504 2 O s 201 2.559350 7 N dyy 16 -2.354501 1 C py 82 -2.266176 3 N dxx Vector 144 Occ=0.000000D+00 E= 2.287532D+00 MO Center= 2.2D-02, -6.4D-01, -3.0D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.024877 6 N s 184 2.849612 7 N s 27 2.751549 1 C dyy 114 -2.758247 4 C dyy 225 -2.687001 10 H s 215 2.546486 9 H s 24 -2.358070 1 C dxx 70 -2.258784 3 N py 205 -2.132847 8 H s 39 2.092790 2 O s Vector 145 Occ=0.000000D+00 E= 2.382852D+00 MO Center= 3.1D-01, 4.5D-01, 3.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.005870 6 N s 225 -5.266247 10 H s 188 -5.183829 7 N s 155 -4.815835 6 N s 72 -4.060220 3 N s 169 3.946719 6 N dxx 112 3.837242 4 C dxy 215 3.733646 9 H s 39 -3.671442 2 O s 151 3.577237 6 N s Vector 146 Occ=0.000000D+00 E= 2.532524D+00 MO Center= -1.5D-01, -1.1D+00, 2.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.054021 2 O s 12 4.959151 1 C py 41 4.262985 2 O py 225 -3.974233 10 H s 27 -2.961255 1 C dyy 6 -2.803024 1 C s 11 2.626499 1 C px 157 2.611635 6 N py 24 -2.377746 1 C dxx 156 2.341512 6 N px Vector 147 Occ=0.000000D+00 E= 2.594841D+00 MO Center= -3.4D-01, -1.1D+00, 1.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.472537 1 C dxy 205 -3.041841 8 H s 159 -2.134652 6 N s 68 1.823891 3 N s 99 -1.813412 4 C py 188 1.623791 7 N s 69 1.610103 3 N px 215 1.605290 9 H s 126 1.492872 5 O s 199 1.461126 7 N dxy Vector 148 Occ=0.000000D+00 E= 2.669539D+00 MO Center= -1.3D-01, 1.4D+00, 4.1D-04, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.765760 4 C dxy 159 -2.638483 6 N s 155 2.321329 6 N s 188 2.166444 7 N s 14 -1.900254 1 C s 141 1.636746 5 O dxy 25 1.607386 1 C dxy 172 -1.580424 6 N dyy 101 1.571770 4 C s 127 -1.482349 5 O px Vector 149 Occ=0.000000D+00 E= 2.704978D+00 MO Center= -4.9D-01, 9.8D-01, 2.5D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.456508 5 O s 99 -6.263555 4 C py 128 -5.510037 5 O py 39 -4.932021 2 O s 12 -4.813535 1 C py 93 -3.960381 4 C s 114 -3.595398 4 C dyy 97 -3.337093 4 C s 155 -3.205536 6 N s 14 -3.083015 1 C s Vector 150 Occ=0.000000D+00 E= 2.756967D+00 MO Center= -4.9D-01, -1.1D+00, 8.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.477149 5 O s 184 6.579150 7 N s 39 -4.263204 2 O s 99 -4.014016 4 C py 155 -3.450169 6 N s 10 -3.409336 1 C s 128 -3.076744 5 O py 93 -2.884407 4 C s 25 -2.654406 1 C dxy 11 -2.583198 1 C px Vector 151 Occ=0.000000D+00 E= 2.898777D+00 MO Center= -6.6D-02, 2.5D-01, 6.7D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.437276 4 C pz 69 1.272499 3 N px 9 1.183258 1 C pz 92 -1.007939 4 C pz 73 0.992269 3 N px 215 0.972975 9 H s 216 0.875734 9 H s 5 -0.832346 1 C pz 10 -0.790944 1 C s 100 -0.758182 4 C pz Vector 152 Occ=0.000000D+00 E= 2.930478D+00 MO Center= -1.0D-01, -2.0D-01, -5.0D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.069679 7 N s 9 -1.453611 1 C pz 11 -1.309403 1 C px 96 1.247178 4 C pz 39 -1.193252 2 O s 5 0.978311 1 C pz 10 -0.945716 1 C s 126 0.843555 5 O s 92 -0.828388 4 C pz 43 0.753420 2 O s Vector 153 Occ=0.000000D+00 E= 3.063446D+00 MO Center= -3.6D-01, 2.7D-01, -9.2D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.375190 9 H s 225 -4.141116 10 H s 69 4.029468 3 N px 156 3.599073 6 N px 159 -3.544341 6 N s 188 2.788414 7 N s 184 2.601691 7 N s 39 2.156511 2 O s 72 1.853159 3 N s 27 -1.826732 1 C dyy Vector 154 Occ=0.000000D+00 E= 3.175642D+00 MO Center= -1.5D-01, 2.3D-02, -4.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.895001 2 O s 126 5.872519 5 O s 184 -3.150697 7 N s 43 -3.062816 2 O s 130 -2.050223 5 O s 159 1.855648 6 N s 225 1.718357 10 H s 53 -1.686518 2 O dxx 58 -1.627908 2 O dzz 10 1.526457 1 C s Vector 155 Occ=0.000000D+00 E= 3.233803D+00 MO Center= -2.8D-01, 1.5D+00, -2.8D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.592872 5 O s 184 6.056907 7 N s 99 -5.603173 4 C py 39 -5.555149 2 O s 155 -4.998453 6 N s 157 2.914575 6 N py 145 -2.746046 5 O dzz 143 -2.729924 5 O dyy 140 -2.601974 5 O dxx 122 -2.493731 5 O s Vector 156 Occ=0.000000D+00 E= 3.259406D+00 MO Center= -1.7D-01, -5.2D-01, -3.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.838478 2 O s 159 -2.969668 6 N s 69 -2.869445 3 N px 114 2.663916 4 C dyy 12 2.546213 1 C py 156 2.557577 6 N px 112 -2.481498 4 C dxy 225 -2.341415 10 H s 72 -2.275643 3 N s 188 2.202747 7 N s Vector 157 Occ=0.000000D+00 E= 3.279128D+00 MO Center= -4.5D-02, 2.5D-01, -1.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.125094 7 N s 10 2.108108 1 C s 107 1.292716 4 C dxz 39 -1.136988 2 O s 11 1.093222 1 C px 159 1.081808 6 N s 20 -1.070476 1 C dxz 188 -1.011719 7 N s 113 -0.856746 4 C dxz 156 -0.821017 6 N px Vector 158 Occ=0.000000D+00 E= 3.307860D+00 MO Center= -1.3D-01, 2.0D-02, 6.5D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.662014 2 O s 184 1.500637 7 N s 188 1.336895 7 N s 68 -1.222626 3 N s 97 1.188994 4 C s 22 1.116371 1 C dyz 43 -1.067126 2 O s 11 -1.060477 1 C px 107 0.985794 4 C dxz 10 -0.914914 1 C s Vector 159 Occ=0.000000D+00 E= 3.365559D+00 MO Center= -1.3D-01, -2.0D-01, 1.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.804363 2 O s 10 -1.591742 1 C s 97 1.177234 4 C s 20 1.126699 1 C dxz 26 -1.099559 1 C dxz 205 -1.092593 8 H s 215 -1.006965 9 H s 126 0.919605 5 O s 216 -0.902773 9 H s 22 -0.850977 1 C dyz Vector 160 Occ=0.000000D+00 E= 3.384408D+00 MO Center= -3.3D-01, 1.7D-01, 1.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.840482 4 C s 10 -3.296464 1 C s 68 -2.403793 3 N s 155 -2.313033 6 N s 99 -2.249377 4 C py 184 2.011890 7 N s 95 1.503750 4 C py 11 -1.366040 1 C px 130 1.367600 5 O s 74 -1.338056 3 N py Vector 161 Occ=0.000000D+00 E= 3.408407D+00 MO Center= -8.1D-02, -6.0D-02, -6.2D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.677002 3 N s 97 -4.143010 4 C s 10 -3.995379 1 C s 39 -2.332086 2 O s 12 -2.279430 1 C py 69 2.117507 3 N px 156 -1.780910 6 N px 159 1.781562 6 N s 155 1.771134 6 N s 225 1.735185 10 H s Vector 162 Occ=0.000000D+00 E= 3.441200D+00 MO Center= -6.2D-02, 1.8D-01, -1.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.459122 6 N s 184 -3.591791 7 N s 68 2.689244 3 N s 126 -2.364827 5 O s 25 2.317701 1 C dxy 98 -2.283309 4 C px 99 2.236446 4 C py 156 -2.197788 6 N px 97 -2.036572 4 C s 11 1.938273 1 C px Vector 163 Occ=0.000000D+00 E= 3.471818D+00 MO Center= -8.3D-02, 2.1D-01, 2.3D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.722170 7 N s 126 2.324520 5 O s 155 -2.331755 6 N s 10 -2.059941 1 C s 68 1.936346 3 N s 12 -1.854019 1 C py 98 1.746890 4 C px 39 -1.477008 2 O s 112 -1.462042 4 C dxy 69 1.278700 3 N px Vector 164 Occ=0.000000D+00 E= 3.540702D+00 MO Center= -1.5D-01, 3.0D-01, -6.1D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.374275 3 N s 94 2.148100 4 C px 99 2.070164 4 C py 69 2.043805 3 N px 112 -1.910402 4 C dxy 25 1.802186 1 C dxy 98 1.759600 4 C px 27 -1.574848 1 C dyy 97 -1.539195 4 C s 39 1.531167 2 O s Vector 165 Occ=0.000000D+00 E= 3.557534D+00 MO Center= 1.3D-01, -1.2D-01, 4.4D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.426492 1 C s 68 -3.042064 3 N s 69 -3.031317 3 N px 72 -2.866850 3 N s 159 2.554008 6 N s 70 2.201958 3 N py 155 -2.209026 6 N s 215 -2.078833 9 H s 126 1.979892 5 O s 25 -1.968152 1 C dxy Vector 166 Occ=0.000000D+00 E= 3.583367D+00 MO Center= -1.5D-01, 1.6D-01, 1.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.368343 4 C s 155 -2.823065 6 N s 10 -2.808109 1 C s 70 -2.726498 3 N py 99 -2.461697 4 C py 39 -2.150722 2 O s 215 -2.141543 9 H s 126 2.060411 5 O s 112 1.926172 4 C dxy 188 1.918728 7 N s Vector 167 Occ=0.000000D+00 E= 3.654126D+00 MO Center= 8.0D-02, -8.1D-01, 1.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.856761 7 N s 39 -5.273334 2 O s 155 -3.808459 6 N s 159 -3.753954 6 N s 126 3.404182 5 O s 188 3.405700 7 N s 185 -2.859137 7 N px 7 -2.529612 1 C px 41 -2.540558 2 O py 101 2.503253 4 C s Vector 168 Occ=0.000000D+00 E= 3.674715D+00 MO Center= 1.2D-01, 3.9D-01, -9.9D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -2.760945 5 O s 10 2.620543 1 C s 215 -1.715003 9 H s 95 1.526347 4 C py 188 -1.443012 7 N s 184 -1.403809 7 N s 72 -1.337615 3 N s 159 1.312179 6 N s 114 1.291403 4 C dyy 69 -1.235699 3 N px Vector 169 Occ=0.000000D+00 E= 3.691653D+00 MO Center= 2.9D-01, 9.7D-02, -9.3D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.795452 1 C s 39 -2.534065 2 O s 126 -1.732572 5 O s 68 1.712331 3 N s 97 1.680412 4 C s 8 -1.566399 1 C py 112 -1.544525 4 C dxy 95 1.155278 4 C py 24 -1.103751 1 C dxx 6 -1.050007 1 C s Vector 170 Occ=0.000000D+00 E= 3.768782D+00 MO Center= -1.5D-01, -4.2D-02, 1.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.631237 4 C s 10 2.432098 1 C s 68 -2.052829 3 N s 155 -1.847862 6 N s 156 1.807329 6 N px 99 -1.793727 4 C py 126 1.782915 5 O s 225 -1.359767 10 H s 159 -1.294345 6 N s 12 1.096603 1 C py Vector 171 Occ=0.000000D+00 E= 3.795952D+00 MO Center= -9.9D-01, -1.9D+00, 3.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.171088 5 O s 159 -1.984544 6 N s 12 -1.774108 1 C py 155 -1.752214 6 N s 184 1.696245 7 N s 188 1.646666 7 N s 10 -1.520875 1 C s 39 -1.344376 2 O s 25 1.291176 1 C dxy 99 -1.287871 4 C py Vector 172 Occ=0.000000D+00 E= 3.851196D+00 MO Center= -4.3D-01, -1.4D-01, 3.2D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.444912 3 N s 99 3.562222 4 C py 69 3.196421 3 N px 97 -3.040511 4 C s 126 -3.044051 5 O s 10 -3.022272 1 C s 155 2.958491 6 N s 72 2.749677 3 N s 12 -2.581320 1 C py 156 -2.025121 6 N px Vector 173 Occ=0.000000D+00 E= 3.909625D+00 MO Center= 2.8D-01, 6.8D-01, -5.5D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.470710 4 C s 184 2.898744 7 N s 112 -2.293128 4 C dxy 226 -2.011133 10 H s 157 1.868188 6 N py 188 1.866313 7 N s 93 -1.806017 4 C s 111 -1.638742 4 C dxx 160 1.641484 6 N px 70 1.442269 3 N py Vector 174 Occ=0.000000D+00 E= 3.950104D+00 MO Center= 1.0D+00, -1.9D-01, 4.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.948423 7 N s 183 -1.107735 7 N pz 39 -1.059530 2 O s 155 -1.030094 6 N s 188 1.025837 7 N s 11 -0.956179 1 C px 179 0.886065 7 N pz 97 0.806439 4 C s 101 0.767051 4 C s 68 -0.730555 3 N s Vector 175 Occ=0.000000D+00 E= 3.996155D+00 MO Center= -5.6D-01, -1.0D+00, 1.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.215429 3 N s 155 3.690120 6 N s 184 -3.431842 7 N s 99 3.409893 4 C py 126 -2.778694 5 O s 97 -2.659094 4 C s 69 2.467921 3 N px 11 2.049426 1 C px 188 -1.750793 7 N s 72 1.630750 3 N s Vector 176 Occ=0.000000D+00 E= 4.057937D+00 MO Center= -2.8D-01, -3.5D-02, -6.4D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.024897 3 N s 25 1.670056 1 C dxy 39 -1.613485 2 O s 69 1.485945 3 N px 216 1.302538 9 H s 12 -1.250039 1 C py 73 1.151806 3 N px 226 -1.136314 10 H s 72 1.036400 3 N s 160 0.762192 6 N px Vector 177 Occ=0.000000D+00 E= 4.078114D+00 MO Center= -2.8D-01, -4.9D-02, -7.1D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.198742 1 C s 25 1.515520 1 C dxy 97 1.454450 4 C s 215 -1.311611 9 H s 72 -1.254712 3 N s 70 -1.243722 3 N py 39 -1.091472 2 O s 69 -1.026336 3 N px 67 -0.976297 3 N pz 99 -0.956731 4 C py Vector 178 Occ=0.000000D+00 E= 4.100562D+00 MO Center= 8.1D-01, 4.9D-02, 2.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.392385 1 C dxy 39 -1.279833 2 O s 157 1.074680 6 N py 154 -0.987558 6 N pz 184 0.991709 7 N s 158 0.885148 6 N pz 27 0.785179 1 C dyy 159 0.786505 6 N s 10 0.779952 1 C s 183 0.776564 7 N pz Vector 179 Occ=0.000000D+00 E= 4.142699D+00 MO Center= 1.4D-01, 3.0D-01, -3.3D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.411937 3 N s 98 -2.666212 4 C px 155 2.519659 6 N s 12 -2.313406 1 C py 157 2.083640 6 N py 159 2.075284 6 N s 126 -2.062222 5 O s 156 -2.029471 6 N px 99 1.898493 4 C py 69 1.861737 3 N px Vector 180 Occ=0.000000D+00 E= 4.181102D+00 MO Center= -7.0D-01, -1.5D+00, 1.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -2.843432 4 C s 72 2.637037 3 N s 184 -1.769960 7 N s 101 -1.570558 4 C s 206 1.458302 8 H s 225 1.338424 10 H s 99 1.283563 4 C py 39 -1.271213 2 O s 68 1.270087 3 N s 111 1.210654 4 C dxx Vector 181 Occ=0.000000D+00 E= 4.232687D+00 MO Center= -1.1D+00, -4.0D-01, 2.1D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.673401 1 C s 70 1.943452 3 N py 27 1.895062 1 C dyy 99 1.769715 4 C py 184 -1.702205 7 N s 126 -1.613056 5 O s 12 1.486449 1 C py 83 1.487337 3 N dxy 157 -1.491932 6 N py 159 1.431055 6 N s Vector 182 Occ=0.000000D+00 E= 4.240748D+00 MO Center= 5.0D-01, -9.8D-02, 4.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.298809 3 N s 155 4.298619 6 N s 156 -2.588127 6 N px 99 2.557778 4 C py 114 -2.463422 4 C dyy 69 2.078780 3 N px 226 1.951692 10 H s 93 -1.888811 4 C s 95 1.753096 4 C py 12 -1.710748 1 C py Vector 183 Occ=0.000000D+00 E= 4.310895D+00 MO Center= 5.3D-01, 6.4D-01, -2.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.452379 4 C s 68 -4.887295 3 N s 156 3.483356 6 N px 69 -3.375379 3 N px 155 -2.915200 6 N s 99 -2.571637 4 C py 114 2.535170 4 C dyy 112 -2.209613 4 C dxy 10 2.028707 1 C s 184 -1.626979 7 N s Vector 184 Occ=0.000000D+00 E= 4.870442D+00 MO Center= 2.3D-01, 4.5D-02, 1.8D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.461368 7 N s 80 1.299138 3 N dyz 167 1.032063 6 N dyz 86 -0.885143 3 N dyz 11 -0.849557 1 C px 173 -0.845544 6 N dyz 196 0.804895 7 N dyz 202 -0.723069 7 N dyz 70 0.676384 3 N py 185 -0.569904 7 N px Vector 185 Occ=0.000000D+00 E= 4.906130D+00 MO Center= 1.1D+00, -7.1D-02, 2.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.353389 1 C s 184 -1.294198 7 N s 10 -1.225161 1 C s 165 1.185848 6 N dxz 24 1.077802 1 C dxx 97 -1.000998 4 C s 194 0.944475 7 N dxz 68 0.919353 3 N s 27 0.869219 1 C dyy 171 -0.851052 6 N dxz Vector 186 Occ=0.000000D+00 E= 4.914086D+00 MO Center= 9.0D-01, -3.2D-01, 9.9D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.127044 1 C s 184 -3.008885 7 N s 24 2.307467 1 C dxx 27 2.129144 1 C dyy 181 1.855383 7 N px 185 1.830943 7 N px 10 -1.712810 1 C s 198 -1.547826 7 N dxx 43 1.507752 2 O s 7 1.435820 1 C px Vector 187 Occ=0.000000D+00 E= 4.950830D+00 MO Center= 2.8D-01, -1.7D-01, 1.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.953593 1 C s 184 -2.401731 7 N s 97 -2.385204 4 C s 155 1.731900 6 N s 93 1.440139 4 C s 66 -1.285375 3 N py 83 -1.216125 3 N dxy 95 -1.171483 4 C py 6 -0.987387 1 C s 196 0.915878 7 N dyz Vector 188 Occ=0.000000D+00 E= 4.960415D+00 MO Center= 8.4D-01, -4.5D-01, 1.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.719037 1 C s 97 -1.695863 4 C s 155 1.439025 6 N s 184 -1.397252 7 N s 196 -1.206499 7 N dyz 194 1.126742 7 N dxz 200 -0.832585 7 N dxz 202 0.824035 7 N dyz 6 -0.737781 1 C s 93 0.719613 4 C s Vector 189 Occ=0.000000D+00 E= 5.001707D+00 MO Center= 2.6D-01, 3.4D-01, 4.6D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.503045 4 C s 167 1.228786 6 N dyz 184 1.217904 7 N s 10 -1.166528 1 C s 155 -1.161601 6 N s 80 -1.103007 3 N dyz 70 -1.018418 3 N py 86 1.003460 3 N dyz 173 -0.996469 6 N dyz 68 -0.939913 3 N s Vector 190 Occ=0.000000D+00 E= 5.049769D+00 MO Center= -6.2D-01, -9.5D-02, 1.5D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.583520 7 N s 68 1.886538 3 N s 78 1.637783 3 N dxz 84 -1.525309 3 N dxz 69 1.461066 3 N px 10 -1.212609 1 C s 12 -0.821783 1 C py 157 0.823144 6 N py 27 -0.682487 1 C dyy 215 0.613249 9 H s Vector 191 Occ=0.000000D+00 E= 5.074181D+00 MO Center= 6.7D-01, 6.7D-02, 8.4D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.207884 6 N dxz 171 -1.207891 6 N dxz 184 1.200608 7 N s 194 -1.090837 7 N dxz 200 1.057986 7 N dxz 97 -1.041765 4 C s 10 -0.871363 1 C s 26 0.782274 1 C dxz 68 0.710967 3 N s 80 0.712559 3 N dyz Vector 192 Occ=0.000000D+00 E= 5.086596D+00 MO Center= 1.5D-01, 4.5D-01, 6.6D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.782668 3 N s 184 2.806869 7 N s 97 -2.335121 4 C s 188 -2.161592 7 N s 157 2.132273 6 N py 159 1.961672 6 N s 186 1.738686 7 N py 10 -1.541011 1 C s 126 1.536946 5 O s 155 -1.433753 6 N s Vector 193 Occ=0.000000D+00 E= 5.111418D+00 MO Center= 1.2D-01, -4.7D-01, -1.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.671193 3 N s 184 2.389467 7 N s 10 -2.265215 1 C s 155 1.867875 6 N s 188 1.620731 7 N s 97 -1.454048 4 C s 185 -1.438810 7 N px 159 -1.347124 6 N s 215 -1.284823 9 H s 65 -1.051822 3 N px Vector 194 Occ=0.000000D+00 E= 5.129814D+00 MO Center= -3.1D-01, -6.1D-01, -1.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.236026 3 N s 69 1.620857 3 N px 184 -1.473222 7 N s 215 1.429867 9 H s 99 1.348932 4 C py 64 -1.219743 3 N s 82 -1.189111 3 N dxx 6 -0.997062 1 C s 155 -1.001875 6 N s 12 -0.925123 1 C py Vector 195 Occ=0.000000D+00 E= 5.143738D+00 MO Center= 6.1D-01, 3.2D-02, 1.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.352051 6 N s 170 -2.031501 6 N dxy 157 1.619137 6 N py 156 -1.573313 6 N px 93 -1.461809 4 C s 126 1.448832 5 O s 14 -1.420324 1 C s 98 -1.417335 4 C px 68 -1.364279 3 N s 101 1.311939 4 C s Vector 196 Occ=0.000000D+00 E= 5.206688D+00 MO Center= -4.1D-01, 2.0D+00, -2.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.487702 5 O pz 121 -1.202170 5 O pz 129 -0.870952 5 O pz 10 0.621382 1 C s 133 0.502522 5 O pz 171 0.484142 6 N dxz 84 -0.479247 3 N dxz 104 -0.469211 4 C pz 78 0.424659 3 N dxz 165 -0.381295 6 N dxz Vector 197 Occ=0.000000D+00 E= 5.236445D+00 MO Center= -7.3D-02, 1.7D-01, 2.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.513323 7 N s 83 -2.610129 3 N dxy 99 -2.046574 4 C py 126 1.914288 5 O s 170 -1.853907 6 N dxy 77 1.509599 3 N dxy 12 -1.310379 1 C py 157 1.272912 6 N py 185 -1.252107 7 N px 43 -1.155125 2 O s Vector 198 Occ=0.000000D+00 E= 5.273329D+00 MO Center= 4.7D-01, -1.4D-01, 1.6D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.533212 6 N s 184 -5.073303 7 N s 159 -3.574408 6 N s 188 2.717671 7 N s 186 -2.536121 7 N py 12 2.177077 1 C py 39 1.643791 2 O s 68 1.609530 3 N s 199 1.539107 7 N dxy 99 1.524230 4 C py Vector 199 Occ=0.000000D+00 E= 5.293128D+00 MO Center= -1.7D-02, -4.2D-01, 7.6D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.511484 7 N s 155 -3.769827 6 N s 185 -1.677917 7 N px 11 -1.464197 1 C px 97 1.470830 4 C s 126 1.424268 5 O s 188 1.427268 7 N s 98 1.356526 4 C px 68 1.219392 3 N s 101 1.192956 4 C s Vector 200 Occ=0.000000D+00 E= 5.322773D+00 MO Center= 1.0D+00, 1.4D-01, 9.5D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.989596 6 N s 99 1.680983 4 C py 101 1.688199 4 C s 188 1.603071 7 N s 11 -1.421419 1 C px 97 1.338911 4 C s 186 -1.303035 7 N py 14 -1.271968 1 C s 93 -1.190619 4 C s 130 -1.182293 5 O s Vector 201 Occ=0.000000D+00 E= 5.389950D+00 MO Center= -2.4D-01, 1.0D+00, -1.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.396217 7 N s 10 2.218062 1 C s 159 1.850016 6 N s 14 1.734529 1 C s 11 1.487565 1 C px 101 -1.368863 4 C s 70 -1.350042 3 N py 97 -1.219666 4 C s 98 -1.225155 4 C px 83 -1.131312 3 N dxy Vector 202 Occ=0.000000D+00 E= 5.593823D+00 MO Center= 9.2D-01, -4.3D-01, 1.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.251204 7 N s 155 -3.592382 6 N s 159 3.029615 6 N s 188 -2.748733 7 N s 25 2.183929 1 C dxy 101 -2.054552 4 C s 180 -1.992309 7 N s 97 -1.864098 4 C s 225 1.569189 10 H s 203 -1.558069 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.729385D+00 MO Center= 2.2D-01, 1.8D-01, 1.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.723939 9 H s 72 2.472492 3 N s 112 -1.984858 4 C dxy 152 1.755526 6 N px 10 -1.705936 1 C s 184 1.696395 7 N s 69 1.532724 3 N px 159 -1.521132 6 N s 225 -1.511819 10 H s 65 1.408554 3 N px Vector 204 Occ=0.000000D+00 E= 5.788523D+00 MO Center= -1.2D-02, 1.8D-01, -1.4D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.720813 7 N s 159 -2.412995 6 N s 98 1.825793 4 C px 114 -1.762181 4 C dyy 126 1.624234 5 O s 97 1.596599 4 C s 156 1.584277 6 N px 170 1.548135 6 N dxy 225 -1.540675 10 H s 112 -1.525953 4 C dxy Vector 205 Occ=0.000000D+00 E= 5.820740D+00 MO Center= 5.4D-04, -1.4D+00, 3.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.106288 7 N s 27 -1.527054 1 C dyy 159 -1.261693 6 N s 205 -1.229130 8 H s 11 -1.220124 1 C px 12 -1.214628 1 C py 36 -1.075525 2 O px 25 -1.068693 1 C dxy 153 1.003030 6 N py 101 0.952357 4 C s Vector 206 Occ=0.000000D+00 E= 5.902691D+00 MO Center= -2.2D-01, -1.3D-01, -5.3D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.268225 4 C dxy 155 2.265247 6 N s 184 -2.041560 7 N s 11 1.568247 1 C px 25 1.456693 1 C dxy 7 1.444219 1 C px 188 -1.368312 7 N s 82 1.314689 3 N dxx 27 -1.269661 1 C dyy 114 -1.240702 4 C dyy Vector 207 Occ=0.000000D+00 E= 5.983907D+00 MO Center= 2.8D-01, 3.8D-01, 2.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.654143 3 N s 225 3.212606 10 H s 155 -2.850921 6 N s 215 -2.753196 9 H s 170 -2.373752 6 N dxy 82 1.689631 3 N dxx 159 1.556358 6 N s 156 -1.513650 6 N px 226 1.495874 10 H s 160 -1.452770 6 N px Vector 208 Occ=0.000000D+00 E= 6.264586D+00 MO Center= -2.9D-01, -1.7D+00, -1.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.282215 3 N s 155 2.034014 6 N s 27 -1.865586 1 C dyy 8 1.525249 1 C py 37 1.522203 2 O py 25 -1.309709 1 C dxy 36 1.309745 2 O px 7 1.074017 1 C px 170 1.078621 6 N dxy 114 -0.991694 4 C dyy Vector 209 Occ=0.000000D+00 E= 6.602868D+00 MO Center= -3.7D-01, 1.8D+00, -2.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.337441 4 C dyy 95 2.835564 4 C py 124 2.358979 5 O py 112 -2.320997 4 C dxy 93 2.197828 4 C s 126 -1.745138 5 O s 143 -1.666411 5 O dyy 155 -1.553947 6 N s 128 1.478306 5 O py 159 1.284238 6 N s Vector 210 Occ=0.000000D+00 E= 6.842914D+00 MO Center= -4.9D-01, 2.3D+00, -3.3D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.868215 5 O dxz 142 -0.977671 5 O dxz 138 0.595287 5 O dyz 113 0.500713 4 C dxz 144 -0.311618 5 O dyz 86 0.225030 3 N dyz 171 0.169701 6 N dxz 173 -0.167928 6 N dyz 158 -0.148088 6 N pz 115 0.144359 4 C dyz Vector 211 Occ=0.000000D+00 E= 6.904095D+00 MO Center= -4.9D-01, 1.7D+00, -3.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 -1.193048 4 C dyy 112 1.186389 4 C dxy 126 1.011679 5 O s 139 -0.848938 5 O dzz 134 0.830407 5 O dxx 95 -0.819275 4 C py 159 -0.789517 6 N s 99 -0.782194 4 C py 188 0.779291 7 N s 93 -0.659078 4 C s Vector 212 Occ=0.000000D+00 E= 6.922865D+00 MO Center= -4.6D-01, -1.7D+00, -4.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.016588 1 C dxy 47 -0.798269 2 O dxx 52 0.796816 2 O dzz 49 -0.784464 2 O dxz 24 -0.708343 1 C dxx 184 -0.609079 7 N s 27 0.603474 1 C dyy 58 -0.574067 2 O dzz 85 0.575824 3 N dyy 70 -0.562676 3 N py Vector 213 Occ=0.000000D+00 E= 6.966749D+00 MO Center= -4.7D-01, -2.2D+00, -5.2D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.929441 2 O dyz 184 -1.474761 7 N s 57 -1.334434 2 O dyz 68 0.822093 3 N s 11 0.706105 1 C px 28 -0.658843 1 C dyz 97 -0.519743 4 C s 42 -0.481055 2 O pz 27 0.425012 1 C dyy 39 -0.393935 2 O s Vector 214 Occ=0.000000D+00 E= 7.086318D+00 MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.912333 5 O dyz 144 -1.425390 5 O dyz 115 -0.999528 4 C dyz 136 -0.597641 5 O dxz 129 0.542257 5 O pz 142 0.447304 5 O dxz 113 0.363397 4 C dxz 84 -0.294506 3 N dxz 171 0.260658 6 N dxz 215 0.245780 9 H s Vector 215 Occ=0.000000D+00 E= 7.135512D+00 MO Center= -4.7D-01, -2.3D+00, -4.8D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.200285 2 O s 25 -1.659834 1 C dxy 205 -1.412489 8 H s 49 1.347153 2 O dxz 24 -1.255881 1 C dxx 40 -1.228689 2 O px 48 1.145501 2 O dxy 55 -1.002097 2 O dxz 41 0.991484 2 O py 54 -0.988634 2 O dxy Vector 216 Occ=0.000000D+00 E= 7.276933D+00 MO Center= -4.8D-01, -3.3D-01, -3.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.489304 5 O s 39 3.401911 2 O s 114 -1.645416 4 C dyy 128 -1.628621 5 O py 27 -1.477664 1 C dyy 159 -1.372330 6 N s 111 -1.247362 4 C dxx 41 1.225643 2 O py 48 -1.215122 2 O dxy 54 1.219825 2 O dxy Vector 217 Occ=0.000000D+00 E= 7.306695D+00 MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.351045 4 C dxy 135 -1.699821 5 O dxy 141 1.632098 5 O dxy 184 -1.106563 7 N s 127 -1.066709 5 O px 159 0.961322 6 N s 114 0.913136 4 C dyy 111 -0.691594 4 C dxx 64 -0.659779 3 N s 151 0.624858 6 N s Vector 218 Occ=0.000000D+00 E= 7.368819D+00 MO Center= -4.9D-01, 5.6D-03, -3.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.603968 5 O s 39 -4.772805 2 O s 99 -2.754322 4 C py 128 -2.318018 5 O py 184 2.222813 7 N s 114 -2.158710 4 C dyy 12 -1.945449 1 C py 159 -1.800454 6 N s 27 1.655044 1 C dyy 111 -1.654462 4 C dxx Vector 219 Occ=0.000000D+00 E= 7.420859D+00 MO Center= -4.7D-01, -1.9D+00, -5.3D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.084952 5 O s 39 -2.797146 2 O s 12 -2.685734 1 C py 41 -2.227427 2 O py 27 1.489669 1 C dyy 99 -1.417421 4 C py 114 -1.412880 4 C dyy 40 -1.381806 2 O px 205 -1.336007 8 H s 43 -1.278578 2 O s Vector 220 Occ=0.000000D+00 E= 8.782314D+00 MO Center= -5.5D-02, -8.5D-01, 7.1D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.038539 1 C s 6 5.520495 1 C s 97 3.411213 4 C s 18 -3.082725 1 C dxx 23 -3.086329 1 C dzz 21 -3.053468 1 C dyy 27 -3.018110 1 C dyy 24 -2.962102 1 C dxx 29 -2.902853 1 C dzz 72 -2.106748 3 N s Vector 221 Occ=0.000000D+00 E= 8.872704D+00 MO Center= -1.3D-01, 1.1D+00, -6.9D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.055844 4 C s 93 5.446311 4 C s 159 -3.756703 6 N s 114 -3.198268 4 C dyy 188 3.134889 7 N s 108 -3.056710 4 C dyy 110 -3.019552 4 C dzz 105 -2.993215 4 C dxx 116 -2.845470 4 C dzz 111 -2.820524 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273121D+01 MO Center= 1.1D+00, -1.0D-01, 1.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.981696 7 N s 155 -6.032035 6 N s 188 -4.971083 7 N s 180 4.750638 7 N s 159 4.360059 6 N s 151 -3.944094 6 N s 14 2.775919 1 C s 101 -2.485030 4 C s 192 -2.427786 7 N dxx 197 -2.436610 7 N dzz Vector 223 Occ=0.000000D+00 E= 1.280174D+01 MO Center= -8.7D-01, 2.3D-02, 2.5D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.758384 3 N s 64 6.440764 3 N s 81 -3.266672 3 N dzz 79 -3.225481 3 N dyy 76 -3.200868 3 N dxx 82 -2.989134 3 N dxx 85 -2.923335 3 N dyy 87 -2.809715 3 N dzz 72 -1.933626 3 N s 60 -1.881340 3 N s Vector 224 Occ=0.000000D+00 E= 1.287372D+01 MO Center= 1.2D+00, 7.3D-02, 1.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.188660 6 N s 155 4.979223 6 N s 180 4.752442 7 N s 184 4.104007 7 N s 166 -2.507645 6 N dyy 168 -2.464838 6 N dzz 163 -2.425884 6 N dxx 195 -2.204776 7 N dyy 172 -2.135584 6 N dyy 197 -2.130801 7 N dzz Vector 225 Occ=0.000000D+00 E= 1.766685D+01 MO Center= -4.7D-01, -1.9D+00, -5.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.312262 2 O s 39 6.151804 2 O s 50 -3.171652 2 O dyy 47 -3.152310 2 O dxx 52 -3.165706 2 O dzz 53 -2.652507 2 O dxx 56 -2.649975 2 O dyy 58 -2.643458 2 O dzz 122 2.469010 5 O s 43 -2.346753 2 O s Vector 226 Occ=0.000000D+00 E= 1.777843D+01 MO Center= -5.0D-01, 1.9D+00, -3.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.975335 5 O s 122 7.074311 5 O s 137 -3.176046 5 O dyy 134 -3.157925 5 O dxx 139 -3.163469 5 O dzz 39 -2.789808 2 O s 99 -2.798069 4 C py 140 -2.797245 5 O dxx 145 -2.794970 5 O dzz 143 -2.660053 5 O dyy Vector 227 Occ=0.000000D+00 E= 3.576969D+01 MO Center= -1.0D-01, 8.9D-01, -3.5D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.708037 4 C s 93 4.825859 4 C s 159 -4.432131 6 N s 89 -4.284413 4 C s 188 3.774943 7 N s 10 -3.316892 1 C s 111 -3.196802 4 C dxx 114 -3.176941 4 C dyy 116 -3.173366 4 C dzz 110 -2.703364 4 C dzz Vector 228 Occ=0.000000D+00 E= 3.582761D+01 MO Center= -5.9D-02, -7.4D-01, 7.3D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.085759 1 C s 97 5.276543 4 C s 6 4.951366 1 C s 2 -4.293440 1 C s 29 -3.182064 1 C dzz 27 -3.039091 1 C dyy 24 -2.991818 1 C dxx 23 -2.708999 1 C dzz 18 -2.603923 1 C dxx 21 -2.581932 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.022160D+01 MO Center= 8.2D-01, -2.7D-01, 2.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.635728 7 N s 180 4.136505 7 N s 188 -3.630808 7 N s 176 -3.426837 7 N s 68 3.188046 3 N s 155 3.076178 6 N s 151 2.676608 6 N s 147 -2.135119 6 N s 201 -2.114189 7 N dyy 203 -2.056810 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.120432D+01 MO Center= 9.5D-01, 7.8D-02, 1.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.293248 6 N s 184 -7.089440 7 N s 188 5.629659 7 N s 159 -4.973052 6 N s 68 3.626854 3 N s 147 -3.251284 6 N s 151 3.146725 6 N s 101 3.079531 4 C s 14 -2.890907 1 C s 180 -2.849876 7 N s Vector 231 Occ=0.000000D+00 E= 5.128775D+01 MO Center= -3.5D-01, 1.8D-01, 2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.256820 3 N s 64 4.163902 3 N s 155 -4.080574 6 N s 60 -3.863691 3 N s 159 2.950110 6 N s 82 -2.871664 3 N dxx 72 -2.766279 3 N s 85 -2.709813 3 N dyy 87 -2.554558 3 N dzz 151 -2.508885 6 N s Vector 232 Occ=0.000000D+00 E= 6.703865D+01 MO Center= -4.8D-01, 9.3D-02, -4.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.294714 5 O s 39 4.074905 2 O s 35 3.698659 2 O s 122 3.676201 5 O s 118 -3.120086 5 O s 31 -3.018280 2 O s 117 1.953179 5 O s 30 1.887637 2 O s 43 -1.847689 2 O s 140 -1.830392 5 O dxx Vector 233 Occ=0.000000D+00 E= 6.736796D+01 MO Center= -4.8D-01, -7.1D-02, -4.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.195776 5 O s 39 -5.306192 2 O s 35 -3.689024 2 O s 122 3.419635 5 O s 31 3.144354 2 O s 118 -3.032262 5 O s 184 2.645003 7 N s 99 -2.467472 4 C py 155 -2.293142 6 N s 30 -1.958635 2 O s center of mass -------------- x = 0.02196265 y = 0.02059051 z = -0.00600819 moments of inertia (a.u.) ------------------ 803.145684412455 -6.564490681482 -2.104720116227 -6.564490681482 237.610860669218 3.027423064642 -2.104720116227 3.027423064642 1038.586635545323 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.819039 -0.405284 -0.405284 -0.008471 1 0 1 0 -0.912820 -0.422790 -0.422790 -0.067241 1 0 0 1 0.239723 0.131210 0.131210 -0.022697 2 2 0 0 -23.587096 -79.070650 -79.070650 134.554205 2 1 1 0 8.178408 -2.383979 -2.383979 12.946367 2 1 0 1 -0.656426 -0.597189 -0.597189 0.537953 2 0 2 0 -36.511514 -225.326278 -225.326278 414.141041 2 0 1 1 -1.596072 0.938490 0.938490 -3.473051 2 0 0 2 -29.679159 -15.314630 -15.314630 0.950102 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.096587 -1.973824 0.015784 -0.001139 0.001521 0.000345 2 O -0.889489 -4.373470 -0.095636 0.000646 -0.000639 0.000365 3 N -1.707383 0.060047 0.038681 -0.000181 -0.000563 0.000083 4 C -0.228062 2.263963 -0.013330 -0.000491 0.001899 -0.000101 5 O -0.938841 4.427184 -0.062478 0.000290 -0.001494 0.000141 6 N 2.155642 1.277782 0.011184 -0.000581 0.000884 -0.000264 7 N 2.237694 -1.338609 0.044476 0.001679 -0.001827 -0.000100 8 H -2.421888 -4.581467 0.856227 -0.000278 0.000322 -0.000511 9 H -3.576857 0.068255 -0.291234 -0.000096 0.000109 0.000037 10 H 3.763140 2.280881 0.002108 0.000151 -0.000212 0.000005 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 14.43 | ---------------------------------------- | WALL | 0.01 | 14.45 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -392.70071745 -2.3D-04 0.00151 0.00034 0.00791 0.02037 194.8 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33866 0.00019 2 Stretch 1 3 1.37299 -0.00003 3 Stretch 1 7 1.28026 0.00066 4 Stretch 2 8 0.96094 -0.00007 5 Stretch 3 4 1.40490 0.00027 6 Stretch 3 9 1.00458 0.00009 7 Stretch 4 5 1.20522 -0.00151 8 Stretch 4 6 1.36515 0.00032 9 Stretch 6 7 1.38533 0.00084 10 Stretch 6 10 1.00270 0.00002 11 Bend 1 2 8 110.49128 -0.00018 12 Bend 1 3 4 107.73619 0.00015 13 Bend 1 3 9 127.82377 -0.00001 14 Bend 1 7 6 103.41575 -0.00073 15 Bend 2 1 3 123.32508 -0.00006 16 Bend 2 1 7 123.50420 -0.00040 17 Bend 3 1 7 113.14655 0.00046 18 Bend 3 4 5 127.95209 -0.00014 19 Bend 3 4 6 101.38110 0.00004 20 Bend 4 3 9 122.80162 -0.00013 21 Bend 4 6 7 114.27635 0.00007 22 Bend 4 6 10 125.55404 0.00009 23 Bend 5 4 6 130.66674 0.00009 24 Bend 7 6 10 120.16939 -0.00017 25 Torsion 1 3 4 5 178.41720 0.00004 26 Torsion 1 3 4 6 -1.67159 0.00004 27 Torsion 1 7 6 4 0.60381 0.00004 28 Torsion 1 7 6 10 -179.23366 -0.00001 29 Torsion 2 1 3 4 -175.97081 0.00005 30 Torsion 2 1 3 9 -10.42423 0.00006 31 Torsion 2 1 7 6 176.51111 -0.00007 32 Torsion 3 1 2 8 -36.26726 0.00026 33 Torsion 3 1 7 6 -1.75175 -0.00002 34 Torsion 3 4 6 7 0.70095 -0.00005 35 Torsion 3 4 6 10 -179.47176 -0.00000 36 Torsion 4 3 1 7 2.29563 -0.00001 37 Torsion 5 4 3 9 11.98246 0.00001 38 Torsion 5 4 6 7 -179.39135 -0.00005 39 Torsion 5 4 6 10 0.43593 -0.00000 40 Torsion 6 4 3 9 -168.10634 0.00001 41 Torsion 7 1 2 8 145.64444 0.00031 42 Torsion 7 1 3 9 167.84221 0.00001 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 196.1 Time prior to 1st pass: 196.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7007206109 -6.95D+02 4.10D-05 8.85D-05 203.4 d= 0,ls=0.0,diis 2 -392.7007320792 -1.15D-05 1.21D-05 6.60D-06 210.7 d= 0,ls=0.0,diis 3 -392.7007322513 -1.72D-07 6.55D-06 7.83D-06 217.9 Total DFT energy = -392.700732251322 One electron energy = -1133.908348100903 Coulomb energy = 488.599911498860 Exchange-Corr. energy = -49.820016403920 Nuclear repulsion energy = 302.427720754642 Numeric. integr. density = 51.999999198446 Total iterative time = 21.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970265D+01 MO Center= -4.7D-01, -2.3D+00, -5.1D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553966 2 O s 31 0.464509 2 O s Vector 2 Occ=2.000000D+00 E=-1.960440D+01 MO Center= -5.0D-01, 2.3D+00, -3.3D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553953 5 O s 118 0.464626 5 O s 126 0.029060 5 O s Vector 3 Occ=2.000000D+00 E=-1.482529D+01 MO Center= 1.1D+00, 6.8D-01, 6.4D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560352 6 N s 147 0.458802 6 N s 155 0.039318 6 N s Vector 4 Occ=2.000000D+00 E=-1.482262D+01 MO Center= -9.0D-01, 3.2D-02, 2.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560342 3 N s 60 0.458802 3 N s 68 0.038344 3 N s Vector 5 Occ=2.000000D+00 E=-1.479296D+01 MO Center= 1.2D+00, -7.1D-01, 2.3D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560364 7 N s 176 0.458777 7 N s 184 0.041421 7 N s 188 -0.030736 7 N s Vector 6 Occ=2.000000D+00 E=-1.069425D+01 MO Center= -5.2D-02, -1.0D+00, 7.1D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566482 1 C s 2 0.453236 1 C s 10 0.067863 1 C s 6 0.028076 1 C s Vector 7 Occ=2.000000D+00 E=-1.069269D+01 MO Center= -1.2D-01, 1.2D+00, -7.0D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566491 4 C s 89 0.453287 4 C s 97 0.068846 4 C s 93 0.026679 4 C s Vector 8 Occ=2.000000D+00 E=-1.257668D+00 MO Center= -2.5D-01, -1.3D+00, 1.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.392061 2 O s 39 0.242772 2 O s 6 0.209361 1 C s 64 0.161975 3 N s 180 0.147117 7 N s 151 0.138970 6 N s 31 -0.134062 2 O s 93 0.102835 4 C s 10 0.096166 1 C s 2 -0.087525 1 C s Vector 9 Occ=2.000000D+00 E=-1.210643D+00 MO Center= -7.8D-02, 2.4D-02, 6.5D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.290438 2 O s 151 -0.226288 6 N s 122 -0.223682 5 O s 39 0.211555 2 O s 93 -0.204665 4 C s 126 -0.172894 5 O s 64 -0.152260 3 N s 180 -0.125778 7 N s 31 -0.099375 2 O s 97 -0.097622 4 C s Vector 10 Occ=2.000000D+00 E=-1.150020D+00 MO Center= -4.3D-02, 1.1D+00, -1.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.395306 5 O s 126 0.263427 5 O s 180 -0.201339 7 N s 151 -0.167262 6 N s 118 -0.136098 5 O s 35 0.123831 2 O s 93 0.115507 4 C s 95 0.109312 4 C py 91 0.092947 4 C py 6 -0.088010 1 C s Vector 11 Occ=2.000000D+00 E=-1.047659D+00 MO Center= -2.6D-01, 7.7D-02, -5.2D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.424819 3 N s 151 -0.230287 6 N s 68 0.176821 3 N s 180 -0.170866 7 N s 60 -0.145677 3 N s 155 -0.126371 6 N s 59 -0.093860 3 N s 184 -0.084391 7 N s 147 0.081451 6 N s 7 -0.077684 1 C px Vector 12 Occ=2.000000D+00 E=-9.448405D-01 MO Center= 6.2D-01, -1.9D-02, 1.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.299530 6 N s 180 -0.290889 7 N s 6 -0.221388 1 C s 155 0.146773 6 N s 122 -0.137352 5 O s 93 0.134377 4 C s 184 -0.128738 7 N s 147 -0.101210 6 N s 176 0.097975 7 N s 7 -0.097075 1 C px Vector 13 Occ=2.000000D+00 E=-7.675536D-01 MO Center= 1.4D-01, 3.5D-01, -1.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.270257 4 C s 152 -0.200585 6 N px 65 0.166993 3 N px 215 -0.148068 9 H s 148 -0.137509 6 N px 225 -0.132800 10 H s 61 0.116492 3 N px 64 -0.112352 3 N s 214 -0.106388 9 H s 68 -0.105715 3 N s Vector 14 Occ=2.000000D+00 E=-7.507318D-01 MO Center= -1.8D-01, -9.4D-01, 2.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.266972 1 C s 37 0.177545 2 O py 180 -0.169052 7 N s 66 -0.140357 3 N py 36 0.137495 2 O px 153 0.135649 6 N py 205 -0.121732 8 H s 33 0.119914 2 O py 41 0.118440 2 O py 94 0.102516 4 C px Vector 15 Occ=2.000000D+00 E=-7.000887D-01 MO Center= -5.4D-01, -6.4D-01, 8.4D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.202564 3 N py 8 -0.180565 1 C py 36 0.174775 2 O px 62 0.133360 3 N py 93 0.132521 4 C s 65 -0.131853 3 N px 4 -0.120046 1 C py 7 0.118291 1 C px 32 0.118218 2 O px 70 0.117201 3 N py Vector 16 Occ=2.000000D+00 E=-6.162328D-01 MO Center= -3.8D-03, -2.7D-01, 1.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 -0.169813 6 N py 65 0.162348 3 N px 182 0.150472 7 N py 94 -0.140375 4 C px 7 -0.135606 1 C px 215 -0.134238 9 H s 181 0.112545 7 N px 149 -0.110969 6 N py 38 -0.109830 2 O pz 61 0.109288 3 N px Vector 17 Occ=2.000000D+00 E=-6.022523D-01 MO Center= 1.2D-01, 1.0D-01, 1.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.159222 6 N px 9 0.139320 1 C pz 67 0.137500 3 N pz 225 0.128964 10 H s 94 -0.126084 4 C px 38 0.117796 2 O pz 215 -0.115769 9 H s 65 0.112249 3 N px 96 0.108694 4 C pz 148 0.107823 6 N px Vector 18 Occ=2.000000D+00 E=-5.836647D-01 MO Center= 4.3D-01, -2.4D-02, -1.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.166247 10 H s 152 0.163294 6 N px 153 0.141585 6 N py 37 -0.133992 2 O py 65 0.118553 3 N px 8 0.115302 1 C py 182 -0.114454 7 N py 224 0.111153 10 H s 148 0.110525 6 N px 154 -0.101604 6 N pz Vector 19 Occ=2.000000D+00 E=-5.442388D-01 MO Center= -3.5D-01, 1.5D-01, -4.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.233594 5 O s 124 0.214998 5 O py 39 0.190447 2 O s 93 -0.183036 4 C s 122 0.181936 5 O s 37 -0.176838 2 O py 120 0.151416 5 O py 41 -0.141717 2 O py 35 0.136760 2 O s 128 0.136907 5 O py Vector 20 Occ=2.000000D+00 E=-5.233898D-01 MO Center= -3.8D-01, 4.7D-01, -8.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.210240 2 O pz 124 0.202252 5 O py 126 0.201668 5 O s 42 0.169667 2 O pz 95 -0.162407 4 C py 122 0.161735 5 O s 120 0.143701 5 O py 34 0.141622 2 O pz 128 0.130618 5 O py 39 -0.125389 2 O s Vector 21 Occ=2.000000D+00 E=-4.869332D-01 MO Center= -3.0D-01, -9.9D-01, 2.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.250161 2 O px 40 0.206756 2 O px 32 0.169114 2 O px 37 -0.164116 2 O py 41 -0.153890 2 O py 38 0.137761 2 O pz 42 0.132764 2 O pz 96 -0.113681 4 C pz 125 -0.112674 5 O pz 33 -0.111629 2 O py Vector 22 Occ=2.000000D+00 E=-4.319258D-01 MO Center= 2.4D-01, 3.4D-01, -9.5D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.228224 5 O pz 183 -0.216571 7 N pz 129 0.193790 5 O pz 154 -0.177556 6 N pz 187 -0.175470 7 N pz 38 0.153531 2 O pz 121 0.152789 5 O pz 158 -0.149571 6 N pz 179 -0.139948 7 N pz 42 0.136627 2 O pz Vector 23 Occ=2.000000D+00 E=-4.229440D-01 MO Center= 8.9D-01, -1.6D-01, 7.7D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.270033 7 N px 180 0.253971 7 N s 185 0.230564 7 N px 184 0.215484 7 N s 177 0.189163 7 N px 123 0.141765 5 O px 182 -0.140806 7 N py 6 -0.136871 1 C s 151 -0.126372 6 N s 127 0.120952 5 O px Vector 24 Occ=2.000000D+00 E=-3.991051D-01 MO Center= -3.6D-01, 2.7D-03, 1.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.319571 3 N pz 71 0.292451 3 N pz 63 0.206368 3 N pz 154 -0.185996 6 N pz 158 -0.168839 6 N pz 38 -0.153773 2 O pz 42 -0.136762 2 O pz 125 -0.122327 5 O pz 150 -0.119291 6 N pz 129 -0.105658 5 O pz Vector 25 Occ=2.000000D+00 E=-3.569645D-01 MO Center= -1.4D-01, 1.4D+00, -1.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.348837 5 O px 127 0.317459 5 O px 119 0.236418 5 O px 184 -0.175413 7 N s 66 0.137557 3 N py 159 -0.132279 6 N s 112 0.130655 4 C dxy 181 -0.114038 7 N px 124 0.104016 5 O py 182 0.101875 7 N py Vector 26 Occ=2.000000D+00 E=-2.936374D-01 MO Center= 3.7D-01, 3.0D-01, 3.7D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.243475 6 N pz 154 0.236600 6 N pz 183 -0.224448 7 N pz 125 -0.220425 5 O pz 187 -0.218012 7 N pz 129 -0.204950 5 O pz 9 -0.179459 1 C pz 13 -0.163404 1 C pz 150 0.154216 6 N pz 121 -0.148048 5 O pz Vector 27 Occ=0.000000D+00 E=-2.524149D-02 MO Center= -2.3D+00, -1.9D+00, 5.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.396596 8 H s 188 -1.203034 7 N s 217 1.123767 9 H s 101 -0.716462 4 C s 16 0.687031 1 C py 15 0.523899 1 C px 206 0.350958 8 H s 73 0.298519 3 N px 72 -0.283330 3 N s 103 0.274085 4 C py Vector 28 Occ=0.000000D+00 E= 6.645604D-03 MO Center= 1.2D+00, 8.1D-01, -6.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 2.005405 10 H s 188 -1.455650 7 N s 207 -1.185753 8 H s 14 1.105942 1 C s 160 -1.034779 6 N px 72 -1.023225 3 N s 217 0.929018 9 H s 161 -0.833694 6 N py 226 0.717038 10 H s 101 -0.567834 4 C s Vector 29 Occ=0.000000D+00 E= 1.422596D-02 MO Center= -9.1D-01, -2.2D-01, 8.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.720098 9 H s 227 -1.590975 10 H s 73 1.560215 3 N px 14 -1.481012 1 C s 207 -1.293084 8 H s 188 1.241021 7 N s 160 1.171675 6 N px 216 0.829675 9 H s 10 -0.758268 1 C s 102 0.686920 4 C px Vector 30 Occ=0.000000D+00 E= 3.951502D-02 MO Center= -3.8D-01, -4.7D-01, 2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.282277 1 C s 16 1.961555 1 C py 17 1.456518 1 C pz 72 -1.275432 3 N s 73 -0.993030 3 N px 101 -0.936278 4 C s 104 0.914254 4 C pz 103 0.899064 4 C py 97 0.852469 4 C s 159 0.771967 6 N s Vector 31 Occ=0.000000D+00 E= 4.475954D-02 MO Center= 2.5D-01, -4.9D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.259456 1 C s 101 4.908162 4 C s 72 -2.925796 3 N s 159 -2.070542 6 N s 188 -2.035856 7 N s 10 1.858918 1 C s 227 -1.475529 10 H s 97 1.276208 4 C s 130 -1.188750 5 O s 43 -1.133846 2 O s Vector 32 Occ=0.000000D+00 E= 5.965199D-02 MO Center= 6.2D-01, 4.5D-01, -3.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.402535 1 C px 16 -2.279670 1 C py 130 2.103939 5 O s 103 -2.093160 4 C py 14 -1.893873 1 C s 72 1.730287 3 N s 217 1.646490 9 H s 101 -1.629150 4 C s 188 -1.539340 7 N s 97 -1.335518 4 C s Vector 33 Occ=0.000000D+00 E= 6.562065D-02 MO Center= -4.4D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.078655 3 N s 15 3.972073 1 C px 14 -3.183537 1 C s 102 -1.769748 4 C px 207 1.462943 8 H s 130 -1.341176 5 O s 43 1.211095 2 O s 190 1.214484 7 N py 103 1.097938 4 C py 74 -1.090149 3 N py Vector 34 Occ=0.000000D+00 E= 6.639019D-02 MO Center= -3.8D-01, -3.8D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.416119 3 N s 14 -2.659393 1 C s 15 1.968462 1 C px 130 -1.944547 5 O s 103 1.779684 4 C py 207 1.482883 8 H s 73 1.089450 3 N px 10 -1.016174 1 C s 99 0.844785 4 C py 102 -0.793455 4 C px Vector 35 Occ=0.000000D+00 E= 8.031991D-02 MO Center= -2.4D-01, 3.2D-01, -2.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.169158 1 C py 17 1.677120 1 C pz 104 -1.683679 4 C pz 72 -1.438995 3 N s 43 1.358094 2 O s 14 1.322361 1 C s 101 -1.077618 4 C s 188 -0.845443 7 N s 207 0.834366 8 H s 160 0.614467 6 N px Vector 36 Occ=0.000000D+00 E= 8.372298D-02 MO Center= -2.3D-01, 8.2D-01, -2.4D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.316135 4 C s 159 -2.642818 6 N s 188 2.186304 7 N s 16 -2.002802 1 C py 14 -1.972549 1 C s 102 1.881664 4 C px 104 1.705662 4 C pz 15 -1.291618 1 C px 206 -0.730421 8 H s 162 -0.714426 6 N pz Vector 37 Occ=0.000000D+00 E= 9.250502D-02 MO Center= -5.5D-01, -6.9D-01, 3.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.499479 1 C s 101 -4.757608 4 C s 159 4.571667 6 N s 207 -3.576731 8 H s 103 3.404522 4 C py 16 -3.321199 1 C py 43 -3.302933 2 O s 72 2.556657 3 N s 160 -2.550138 6 N px 15 -2.236558 1 C px Vector 38 Occ=0.000000D+00 E= 1.040465D-01 MO Center= -4.8D-01, 9.3D-01, 2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 7.248650 4 C px 159 -7.201278 6 N s 72 5.537463 3 N s 217 3.985388 9 H s 14 -3.218403 1 C s 15 2.963512 1 C px 227 -2.745027 10 H s 101 2.346026 4 C s 43 1.530889 2 O s 188 -1.035331 7 N s Vector 39 Occ=0.000000D+00 E= 1.141749D-01 MO Center= 4.2D-01, -1.2D-01, -3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.246439 4 C s 14 -18.317128 1 C s 188 18.153586 7 N s 159 -14.638169 6 N s 16 -10.448456 1 C py 103 -8.601779 4 C py 161 4.410156 6 N py 190 3.935769 7 N py 189 -2.346467 7 N px 15 -2.273416 1 C px Vector 40 Occ=0.000000D+00 E= 1.272451D-01 MO Center= -6.5D-01, -4.1D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.398358 4 C s 14 -7.378177 1 C s 73 -4.277220 3 N px 97 2.603842 4 C s 15 2.588435 1 C px 74 -2.533505 3 N py 103 -2.367728 4 C py 10 1.908985 1 C s 217 -1.779570 9 H s 159 -1.512801 6 N s Vector 41 Occ=0.000000D+00 E= 1.389668D-01 MO Center= 1.6D-01, -1.6D-02, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.294400 7 N s 159 -5.580335 6 N s 101 -5.179090 4 C s 14 4.868387 1 C s 161 3.575131 6 N py 190 2.521776 7 N py 74 2.218221 3 N py 73 1.633305 3 N px 217 1.337780 9 H s 10 -1.214366 1 C s Vector 42 Occ=0.000000D+00 E= 1.429902D-01 MO Center= -9.3D-01, 2.2D-01, -5.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.407962 1 C s 101 -10.072610 4 C s 16 5.206063 1 C py 103 3.974240 4 C py 217 -3.457321 9 H s 73 -3.069372 3 N px 159 2.915227 6 N s 74 2.277269 3 N py 10 2.159281 1 C s 155 -1.575253 6 N s Vector 43 Occ=0.000000D+00 E= 1.508753D-01 MO Center= 1.8D+00, 1.1D+00, 4.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 6.537251 6 N px 73 4.536977 3 N px 227 -4.264150 10 H s 72 3.995356 3 N s 226 -2.679752 10 H s 97 2.364022 4 C s 217 2.215467 9 H s 161 2.152249 6 N py 216 1.697789 9 H s 10 -1.358857 1 C s Vector 44 Occ=0.000000D+00 E= 1.773444D-01 MO Center= -1.9D-01, -6.2D-01, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.611153 4 C s 188 -7.112007 7 N s 159 4.565543 6 N s 161 -3.882849 6 N py 15 -3.463366 1 C px 190 -2.923879 7 N py 16 -2.863840 1 C py 72 -2.614822 3 N s 14 -2.253206 1 C s 206 -2.084030 8 H s Vector 45 Occ=0.000000D+00 E= 1.889110D-01 MO Center= 5.1D-01, -3.5D-01, -2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.095862 4 C s 159 -2.991357 6 N s 189 2.293514 7 N px 206 2.262584 8 H s 160 -2.178785 6 N px 43 -2.095199 2 O s 103 -2.012499 4 C py 161 1.939675 6 N py 72 -1.775746 3 N s 97 -1.658474 4 C s Vector 46 Occ=0.000000D+00 E= 1.958690D-01 MO Center= 8.3D-02, -7.2D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -4.638531 4 C s 10 4.546605 1 C s 14 3.530553 1 C s 74 3.013205 3 N py 97 -2.877989 4 C s 159 2.844147 6 N s 15 -2.605840 1 C px 102 2.192998 4 C px 72 1.862873 3 N s 207 -1.835214 8 H s Vector 47 Occ=0.000000D+00 E= 1.997659D-01 MO Center= 4.5D-01, 6.5D-02, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.553483 3 N s 97 -5.255116 4 C s 101 -4.100722 4 C s 159 3.277536 6 N s 73 2.239298 3 N px 189 2.067695 7 N px 14 -1.695991 1 C s 188 -1.651611 7 N s 75 -1.583918 3 N pz 160 -1.501205 6 N px Vector 48 Occ=0.000000D+00 E= 2.083141D-01 MO Center= -4.5D-01, -5.9D-01, 6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.274158 3 N s 101 -7.849932 4 C s 159 6.519946 6 N s 14 -5.263570 1 C s 10 -4.274744 1 C s 97 -2.774927 4 C s 207 2.425400 8 H s 15 2.377192 1 C px 216 -2.345836 9 H s 16 1.888668 1 C py Vector 49 Occ=0.000000D+00 E= 2.202973D-01 MO Center= 6.2D-01, -2.6D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.600714 1 C px 102 -3.526034 4 C px 161 3.210579 6 N py 72 -3.037524 3 N s 74 -2.908449 3 N py 159 2.655999 6 N s 191 2.246474 7 N pz 73 -1.968854 3 N px 10 -1.787429 1 C s 188 1.782803 7 N s Vector 50 Occ=0.000000D+00 E= 2.285767D-01 MO Center= 3.3D-01, -6.1D-01, 8.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.729547 1 C s 16 4.932563 1 C py 190 -4.322523 7 N py 74 4.050716 3 N py 101 -3.861037 4 C s 72 -2.948562 3 N s 160 2.498780 6 N px 10 2.392495 1 C s 15 -2.372355 1 C px 159 2.015401 6 N s Vector 51 Occ=0.000000D+00 E= 2.484206D-01 MO Center= 5.9D-02, -6.6D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.355600 6 N s 15 -3.765625 1 C px 190 -3.511739 7 N py 73 3.425515 3 N px 97 -3.397667 4 C s 188 -3.145811 7 N s 14 -2.940441 1 C s 16 -2.932898 1 C py 216 2.916763 9 H s 10 -2.495021 1 C s Vector 52 Occ=0.000000D+00 E= 2.499415D-01 MO Center= -1.4D-01, -1.3D+00, 4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.243615 1 C s 16 4.462902 1 C py 10 3.902088 1 C s 159 -3.632185 6 N s 101 -3.274834 4 C s 161 3.106122 6 N py 97 2.519268 4 C s 15 2.467365 1 C px 45 -2.387788 2 O py 73 -2.139131 3 N px Vector 53 Occ=0.000000D+00 E= 2.647133D-01 MO Center= -2.0D-01, 5.1D-01, 3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 13.324937 6 N s 73 -7.043693 3 N px 216 -5.618871 9 H s 188 -5.528179 7 N s 14 5.368293 1 C s 226 -4.923396 10 H s 10 4.314981 1 C s 97 4.030012 4 C s 160 2.704610 6 N px 217 -2.588245 9 H s Vector 54 Occ=0.000000D+00 E= 2.689822D-01 MO Center= 2.9D-01, -1.1D+00, -9.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.781348 6 N s 72 -7.333005 3 N s 206 -5.695265 8 H s 43 5.000583 2 O s 190 -4.674811 7 N py 44 -3.201026 2 O px 102 -2.612329 4 C px 188 -2.590912 7 N s 46 2.441225 2 O pz 16 2.080223 1 C py Vector 55 Occ=0.000000D+00 E= 2.729409D-01 MO Center= 6.6D-03, -5.3D-01, -9.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.993533 6 N s 188 -5.758275 7 N s 190 -5.304349 7 N py 43 -4.531101 2 O s 161 -4.008063 6 N py 72 3.777219 3 N s 45 -2.608086 2 O py 216 -2.397976 9 H s 97 2.339300 4 C s 16 2.208692 1 C py Vector 56 Occ=0.000000D+00 E= 2.855107D-01 MO Center= -1.7D-01, -3.3D-01, 2.0D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.850533 4 C s 159 -11.726303 6 N s 188 9.596178 7 N s 14 -8.689318 1 C s 72 -5.210748 3 N s 160 3.307416 6 N px 97 3.226475 4 C s 74 -3.135294 3 N py 43 2.787611 2 O s 103 -2.404626 4 C py Vector 57 Occ=0.000000D+00 E= 2.897028D-01 MO Center= -2.7D-01, 1.0D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -17.134634 7 N s 159 16.544726 6 N s 72 -10.592760 3 N s 14 9.970447 1 C s 190 -6.697271 7 N py 101 -6.624194 4 C s 16 4.558980 1 C py 216 4.398274 9 H s 10 4.219981 1 C s 161 -4.233934 6 N py Vector 58 Occ=0.000000D+00 E= 2.968611D-01 MO Center= 6.2D-01, 5.0D-02, -8.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.102522 7 N s 159 -12.514288 6 N s 161 11.542257 6 N py 190 8.274797 7 N py 102 -5.221749 4 C px 73 3.763024 3 N px 226 -3.591368 10 H s 43 -3.215519 2 O s 72 -3.175327 3 N s 216 3.170514 9 H s Vector 59 Occ=0.000000D+00 E= 3.197779D-01 MO Center= -4.1D-01, 1.5D+00, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.227293 1 C s 101 -3.586483 4 C s 159 3.107880 6 N s 104 -2.913626 4 C pz 43 -2.741599 2 O s 133 2.455934 5 O pz 17 2.394144 1 C pz 103 1.986552 4 C py 72 -1.800144 3 N s 46 -1.682038 2 O pz Vector 60 Occ=0.000000D+00 E= 3.255918D-01 MO Center= 2.7D-01, 5.4D-01, -4.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.315842 3 N s 14 -7.904854 1 C s 101 7.564483 4 C s 73 6.771625 3 N px 160 6.780605 6 N px 159 -6.282270 6 N s 161 4.451233 6 N py 226 -4.466867 10 H s 155 3.657072 6 N s 103 -3.468975 4 C py Vector 61 Occ=0.000000D+00 E= 3.389938D-01 MO Center= -4.0D-02, 1.6D+00, 2.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.934398 6 N s 188 -9.297997 7 N s 190 -4.936915 7 N py 14 -4.537887 1 C s 160 4.549815 6 N px 161 -4.203664 6 N py 102 -3.164258 4 C px 131 3.036450 5 O px 10 -2.763880 1 C s 101 2.597822 4 C s Vector 62 Occ=0.000000D+00 E= 3.422832D-01 MO Center= 5.5D-02, 8.8D-01, -3.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 32.194087 6 N s 188 -28.631866 7 N s 14 16.811121 1 C s 101 -15.594411 4 C s 103 8.436575 4 C py 190 -7.851468 7 N py 161 -6.983873 6 N py 97 -5.594099 4 C s 10 5.354644 1 C s 43 -4.900815 2 O s Vector 63 Occ=0.000000D+00 E= 3.531337D-01 MO Center= 2.4D-01, 9.1D-02, -9.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 25.492891 7 N s 101 21.901504 4 C s 159 -21.790482 6 N s 14 -19.127281 1 C s 16 -13.053221 1 C py 103 -9.591866 4 C py 190 8.633035 7 N py 160 -6.533076 6 N px 130 -5.841503 5 O s 226 4.759315 10 H s Vector 64 Occ=0.000000D+00 E= 3.743423D-01 MO Center= -3.5D-02, -5.9D-01, -2.9D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.533880 4 C s 43 -7.510868 2 O s 72 -4.701795 3 N s 14 -4.557821 1 C s 188 4.438509 7 N s 97 3.750642 4 C s 16 -3.607642 1 C py 10 3.225807 1 C s 103 -3.191984 4 C py 189 -2.947460 7 N px Vector 65 Occ=0.000000D+00 E= 3.822839D-01 MO Center= 4.5D-01, -2.6D-01, -1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -12.406503 7 N s 159 11.539425 6 N s 160 -9.308557 6 N px 43 9.160890 2 O s 72 -6.356957 3 N s 73 -4.811377 3 N px 226 4.615069 10 H s 189 4.395080 7 N px 10 4.117293 1 C s 101 -3.736647 4 C s Vector 66 Occ=0.000000D+00 E= 3.979607D-01 MO Center= -2.4D-01, 1.2D+00, -6.8D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 9.717495 5 O s 188 -9.177442 7 N s 97 -5.823536 4 C s 161 -4.818598 6 N py 74 -4.782354 3 N py 132 -3.401853 5 O py 159 3.234048 6 N s 101 -2.783866 4 C s 226 2.696586 10 H s 43 -2.237205 2 O s Vector 67 Occ=0.000000D+00 E= 4.649475D-01 MO Center= -4.5D-01, -1.9D-02, -1.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 5.347131 9 H s 72 -3.947393 3 N s 101 3.717434 4 C s 130 -3.597860 5 O s 159 -3.472181 6 N s 226 3.340534 10 H s 188 3.312777 7 N s 15 -3.083143 1 C px 12 -2.816905 1 C py 73 2.743415 3 N px Vector 68 Occ=0.000000D+00 E= 5.071027D-01 MO Center= 1.5D-03, 4.3D-01, 4.0D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.138954 6 N s 188 -13.942459 7 N s 97 -12.761534 4 C s 10 8.986272 1 C s 101 -7.296527 4 C s 190 -6.123940 7 N py 14 5.528181 1 C s 130 5.113716 5 O s 161 -4.368838 6 N py 226 -4.259275 10 H s Vector 69 Occ=0.000000D+00 E= 5.242672D-01 MO Center= -8.1D-01, -1.4D+00, 2.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.991674 6 N s 188 -5.227348 7 N s 101 -4.900437 4 C s 206 -4.778877 8 H s 14 3.794843 1 C s 216 -3.019622 9 H s 73 -2.853510 3 N px 16 2.529476 1 C py 190 -2.295629 7 N py 103 1.941175 4 C py Vector 70 Occ=0.000000D+00 E= 5.307132D-01 MO Center= -1.2D-01, -4.8D-01, 4.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.523988 6 N s 97 -6.723266 4 C s 101 -5.007608 4 C s 11 -3.841144 1 C px 184 3.316765 7 N s 14 2.762257 1 C s 190 -2.584077 7 N py 43 -2.057259 2 O s 93 1.846652 4 C s 188 -1.795397 7 N s Vector 71 Occ=0.000000D+00 E= 5.545846D-01 MO Center= -1.3D-01, -5.8D-01, 1.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 22.362059 1 C s 97 11.073256 4 C s 72 -10.524050 3 N s 14 8.747458 1 C s 188 -8.577705 7 N s 6 -5.782730 1 C s 43 -3.962638 2 O s 68 -3.879503 3 N s 159 3.881859 6 N s 101 3.174435 4 C s Vector 72 Occ=0.000000D+00 E= 5.697765D-01 MO Center= -3.2D-01, -1.6D-01, 2.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 3.236562 3 N px 97 -2.886611 4 C s 184 2.776374 7 N s 15 -2.528919 1 C px 11 -2.434985 1 C px 74 2.075310 3 N py 10 -2.045199 1 C s 161 -2.004585 6 N py 12 -1.913762 1 C py 216 1.859285 9 H s Vector 73 Occ=0.000000D+00 E= 5.967489D-01 MO Center= -3.1D-01, -5.3D-01, -1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.679451 1 C s 72 -5.750478 3 N s 14 4.832903 1 C s 97 4.761039 4 C s 68 -3.938108 3 N s 99 -3.082408 4 C py 11 -2.698000 1 C px 160 2.691840 6 N px 155 -2.475329 6 N s 184 2.485782 7 N s Vector 74 Occ=0.000000D+00 E= 6.088624D-01 MO Center= 6.9D-01, -2.9D-02, -2.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.943125 7 N s 72 7.659143 3 N s 14 -7.529178 1 C s 97 6.670504 4 C s 101 6.468177 4 C s 68 5.731317 3 N s 159 -5.332424 6 N s 226 -5.007526 10 H s 16 -4.832378 1 C py 130 -4.082384 5 O s Vector 75 Occ=0.000000D+00 E= 6.261568D-01 MO Center= 1.3D-02, -3.2D-01, -1.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.232513 4 C s 159 -11.266214 6 N s 188 9.627692 7 N s 99 -7.484862 4 C py 10 -6.596889 1 C s 72 -6.429018 3 N s 155 -5.324774 6 N s 68 -4.852567 3 N s 161 4.050327 6 N py 160 3.924321 6 N px Vector 76 Occ=0.000000D+00 E= 6.413349D-01 MO Center= -1.3D-01, 6.8D-01, -4.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.621225 6 N s 226 -4.995412 10 H s 216 4.917626 9 H s 73 4.812181 3 N px 97 -4.532362 4 C s 102 -4.124065 4 C px 101 -3.840048 4 C s 161 3.767567 6 N py 98 -2.951604 4 C px 155 2.309421 6 N s Vector 77 Occ=0.000000D+00 E= 6.650688D-01 MO Center= -1.9D-01, 6.3D-01, 1.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -5.681530 6 N s 72 5.308224 3 N s 216 -5.168691 9 H s 73 -3.643004 3 N px 102 3.603702 4 C px 68 3.502505 3 N s 226 3.465365 10 H s 10 3.316275 1 C s 97 3.114568 4 C s 161 -2.936675 6 N py Vector 78 Occ=0.000000D+00 E= 6.703853D-01 MO Center= 3.9D-01, 7.6D-02, 7.0D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.246359 4 C s 11 -4.362195 1 C px 130 -4.374344 5 O s 101 4.273344 4 C s 188 4.156411 7 N s 68 4.073299 3 N s 43 -3.834426 2 O s 99 3.636724 4 C py 93 -3.266072 4 C s 184 2.958184 7 N s Vector 79 Occ=0.000000D+00 E= 6.969787D-01 MO Center= -7.4D-01, -4.9D-01, -6.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.728357 3 N s 10 -8.623400 1 C s 14 -7.626339 1 C s 184 -4.364811 7 N s 155 -4.270279 6 N s 98 4.062001 4 C px 6 3.189541 1 C s 159 -2.981450 6 N s 73 2.530562 3 N px 188 2.261227 7 N s Vector 80 Occ=0.000000D+00 E= 7.127777D-01 MO Center= 2.0D-02, 2.6D-01, -2.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.496806 4 C s 12 -4.890412 1 C py 98 -3.925012 4 C px 159 3.130548 6 N s 160 -2.951841 6 N px 70 -2.875347 3 N py 39 -2.494110 2 O s 130 -2.460613 5 O s 43 -2.169360 2 O s 11 2.058671 1 C px Vector 81 Occ=0.000000D+00 E= 7.224976D-01 MO Center= 9.5D-02, 2.0D-01, 9.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.995646 3 N s 14 3.672532 1 C s 101 -3.660306 4 C s 12 -3.137328 1 C py 43 -3.043657 2 O s 69 2.228276 3 N px 188 -2.123736 7 N s 68 1.935409 3 N s 184 1.923959 7 N s 10 1.422325 1 C s Vector 82 Occ=0.000000D+00 E= 7.236000D-01 MO Center= -2.6D-01, -2.9D-01, 1.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.467377 4 C s 188 6.337840 7 N s 97 5.604388 4 C s 72 -5.537345 3 N s 14 -5.436352 1 C s 68 -4.737452 3 N s 73 -4.020343 3 N px 98 -3.217036 4 C px 216 -2.974893 9 H s 155 2.420508 6 N s Vector 83 Occ=0.000000D+00 E= 7.415418D-01 MO Center= -2.4D-01, 4.6D-01, -3.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.346348 4 C s 14 -6.217084 1 C s 99 5.409252 4 C py 130 -5.229972 5 O s 97 4.998644 4 C s 155 4.083291 6 N s 159 -3.875144 6 N s 12 3.091966 1 C py 103 -2.773307 4 C py 10 2.561558 1 C s Vector 84 Occ=0.000000D+00 E= 7.676395D-01 MO Center= 1.1D-01, 4.4D-01, 1.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -5.313136 6 N s 68 5.143164 3 N s 101 2.893910 4 C s 43 2.571841 2 O s 11 2.305481 1 C px 72 2.074333 3 N s 98 1.874191 4 C px 188 -1.807638 7 N s 99 1.788588 4 C py 155 1.774457 6 N s Vector 85 Occ=0.000000D+00 E= 7.864549D-01 MO Center= 3.6D-02, -7.0D-02, -2.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.478467 6 N s 155 -5.736007 6 N s 101 -5.571774 4 C s 43 -4.187832 2 O s 14 3.399471 1 C s 68 -3.140341 3 N s 11 -3.094264 1 C px 160 -2.914764 6 N px 15 -2.414695 1 C px 10 2.212822 1 C s Vector 86 Occ=0.000000D+00 E= 7.955638D-01 MO Center= 5.4D-01, -5.4D-01, 2.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.150104 6 N s 97 -4.911962 4 C s 155 -4.212584 6 N s 161 -4.058355 6 N py 43 3.841344 2 O s 12 3.724879 1 C py 99 2.920293 4 C py 226 2.879570 10 H s 160 -2.495169 6 N px 68 -2.468339 3 N s Vector 87 Occ=0.000000D+00 E= 8.183157D-01 MO Center= 1.3D-01, -1.3D-01, 2.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.941315 3 N s 72 -7.197708 3 N s 159 6.266281 6 N s 97 -6.234879 4 C s 160 -5.921300 6 N px 226 4.628088 10 H s 73 -3.169101 3 N px 161 -3.174678 6 N py 64 -3.114108 3 N s 188 -2.950148 7 N s Vector 88 Occ=0.000000D+00 E= 8.312887D-01 MO Center= -3.8D-02, 2.5D-01, 2.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.112522 7 N s 155 8.442258 6 N s 10 -7.210865 1 C s 72 6.802886 3 N s 73 5.748021 3 N px 68 -5.327553 3 N s 160 4.590179 6 N px 216 3.908415 9 H s 188 -3.414259 7 N s 98 -2.877120 4 C px Vector 89 Occ=0.000000D+00 E= 8.388858D-01 MO Center= 1.5D-01, 1.6D-01, -2.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.085045 1 C s 68 -9.268636 3 N s 97 7.994714 4 C s 184 -2.816848 7 N s 12 2.705388 1 C py 130 -2.630167 5 O s 14 2.459343 1 C s 155 -2.434310 6 N s 69 -2.133617 3 N px 161 2.101347 6 N py Vector 90 Occ=0.000000D+00 E= 8.503791D-01 MO Center= 1.2D+00, -6.1D-01, 3.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.131989 7 N s 159 17.201106 6 N s 101 -8.122770 4 C s 14 8.040321 1 C s 97 -6.678389 4 C s 160 -4.875788 6 N px 161 -4.581735 6 N py 10 4.365509 1 C s 226 2.729928 10 H s 103 2.680518 4 C py Vector 91 Occ=0.000000D+00 E= 8.669606D-01 MO Center= 8.2D-01, -2.3D-01, -1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.627614 7 N s 159 -9.488164 6 N s 101 5.745164 4 C s 14 -5.168143 1 C s 68 3.517151 3 N s 184 -2.588758 7 N s 16 -2.557715 1 C py 10 -2.483919 1 C s 43 -2.405490 2 O s 12 -2.240492 1 C py Vector 92 Occ=0.000000D+00 E= 8.908321D-01 MO Center= 3.3D-01, -3.2D-01, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.197208 6 N s 155 -11.057536 6 N s 188 -9.183778 7 N s 184 7.774571 7 N s 97 5.737659 4 C s 101 -5.579587 4 C s 14 5.494989 1 C s 190 -4.477431 7 N py 186 4.290518 7 N py 157 3.004061 6 N py Vector 93 Occ=0.000000D+00 E= 9.251054D-01 MO Center= -1.4D-01, -5.6D-01, -7.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.589038 7 N s 159 -9.723312 6 N s 184 -9.415783 7 N s 155 8.032215 6 N s 101 6.044936 4 C s 10 4.793316 1 C s 72 -4.800355 3 N s 14 -4.588005 1 C s 190 4.365892 7 N py 130 -3.810805 5 O s Vector 94 Occ=0.000000D+00 E= 9.398585D-01 MO Center= 1.6D-01, -1.6D-01, 1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.126787 7 N s 10 -8.159505 1 C s 68 6.033970 3 N s 11 -5.968937 1 C px 155 -5.531732 6 N s 185 -5.292415 7 N px 188 3.993207 7 N s 98 3.411971 4 C px 159 -2.993252 6 N s 14 2.746612 1 C s Vector 95 Occ=0.000000D+00 E= 9.595520D-01 MO Center= 6.9D-01, 6.3D-02, 1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.085275 6 N s 188 -11.484538 7 N s 190 -4.527174 7 N py 43 -4.390900 2 O s 155 -4.319045 6 N s 184 4.230013 7 N s 12 -4.157601 1 C py 130 4.176178 5 O s 99 -3.977659 4 C py 14 3.950193 1 C s Vector 96 Occ=0.000000D+00 E= 9.638708D-01 MO Center= -3.3D-02, -1.2D+00, 3.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.592825 2 O s 159 -4.770019 6 N s 12 4.582477 1 C py 184 -4.279487 7 N s 155 3.621363 6 N s 72 2.896440 3 N s 10 -2.848246 1 C s 40 2.352049 2 O px 205 2.181158 8 H s 130 -2.126444 5 O s Vector 97 Occ=0.000000D+00 E= 1.014987D+00 MO Center= -1.4D-02, 3.6D-02, -3.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.602403 7 N s 184 -5.302521 7 N s 155 5.054876 6 N s 159 -3.861834 6 N s 68 3.534735 3 N s 99 3.472223 4 C py 130 -3.122638 5 O s 97 -2.586036 4 C s 14 -2.230206 1 C s 101 2.092536 4 C s Vector 98 Occ=0.000000D+00 E= 1.031332D+00 MO Center= -1.5D-01, -1.0D-01, -6.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.017192 4 C s 155 -5.686350 6 N s 69 -5.468832 3 N px 10 5.357910 1 C s 68 -4.565464 3 N s 184 -4.400154 7 N s 99 -4.184412 4 C py 101 3.498832 4 C s 43 -3.054788 2 O s 188 2.665693 7 N s Vector 99 Occ=0.000000D+00 E= 1.056682D+00 MO Center= -1.9D-01, 3.5D-01, 4.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -6.440031 4 C py 97 6.237212 4 C s 126 4.580737 5 O s 130 3.950403 5 O s 39 3.848940 2 O s 68 -3.597457 3 N s 155 -3.463570 6 N s 93 -3.279394 4 C s 184 2.851650 7 N s 160 2.784792 6 N px Vector 100 Occ=0.000000D+00 E= 1.076197D+00 MO Center= -2.2D-02, 6.3D-01, 4.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 5.536272 3 N px 130 -5.352635 5 O s 99 4.809309 4 C py 68 4.768535 3 N s 43 -3.656883 2 O s 39 3.468422 2 O s 215 2.890077 9 H s 188 2.589799 7 N s 128 2.365271 5 O py 12 -2.280555 1 C py Vector 101 Occ=0.000000D+00 E= 1.096267D+00 MO Center= 1.7D-01, -3.0D-01, -1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.210782 6 N s 184 -4.641127 7 N s 156 -4.355444 6 N px 10 3.583929 1 C s 43 -2.727686 2 O s 225 2.703500 10 H s 97 -2.203309 4 C s 185 2.197748 7 N px 68 2.184804 3 N s 188 -2.162344 7 N s Vector 102 Occ=0.000000D+00 E= 1.108269D+00 MO Center= -7.2D-04, -2.4D-01, 1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.263969 7 N s 97 8.059342 4 C s 155 -7.163435 6 N s 68 -6.768006 3 N s 99 -5.541030 4 C py 11 -4.945336 1 C px 156 4.583912 6 N px 159 -4.016021 6 N s 188 3.872542 7 N s 72 -3.746243 3 N s Vector 103 Occ=0.000000D+00 E= 1.117697D+00 MO Center= -4.0D-01, -1.1D+00, -3.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.413845 7 N s 101 7.251684 4 C s 14 -7.131973 1 C s 43 -6.274730 2 O s 16 -6.064625 1 C py 159 -5.559790 6 N s 97 -5.272718 4 C s 68 4.901949 3 N s 10 -3.588553 1 C s 39 3.356682 2 O s Vector 104 Occ=0.000000D+00 E= 1.140756D+00 MO Center= -3.2D-01, -8.5D-01, 1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.165311 7 N s 155 -4.189589 6 N s 14 3.910743 1 C s 101 -3.907873 4 C s 11 -3.593114 1 C px 159 3.569683 6 N s 188 -2.955555 7 N s 16 2.879827 1 C py 39 -2.761022 2 O s 72 -1.846975 3 N s Vector 105 Occ=0.000000D+00 E= 1.169053D+00 MO Center= -3.0D-01, -8.0D-01, -1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.356574 1 C s 68 -6.141075 3 N s 101 4.701244 4 C s 97 4.245663 4 C s 126 -3.841997 5 O s 159 -3.300802 6 N s 14 -3.180166 1 C s 39 -2.978424 2 O s 156 2.660237 6 N px 11 -2.639267 1 C px Vector 106 Occ=0.000000D+00 E= 1.179846D+00 MO Center= -3.1D-01, 8.5D-01, -5.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.465171 4 C s 12 6.611222 1 C py 68 -6.619615 3 N s 39 6.208111 2 O s 184 -5.314395 7 N s 10 4.302340 1 C s 69 -3.780486 3 N px 156 3.196280 6 N px 130 -2.885119 5 O s 11 2.626371 1 C px Vector 107 Occ=0.000000D+00 E= 1.221233D+00 MO Center= -3.9D-01, 1.8D+00, -1.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.982845 4 C s 129 1.836352 5 O pz 68 -1.783479 3 N s 12 1.486951 1 C py 126 -1.342050 5 O s 72 -1.322917 3 N s 133 -1.309838 5 O pz 104 1.302818 4 C pz 184 -1.290464 7 N s 10 1.116989 1 C s Vector 108 Occ=0.000000D+00 E= 1.222709D+00 MO Center= -7.4D-02, 8.9D-01, 1.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.946933 7 N s 10 -6.142780 1 C s 11 -4.929017 1 C px 68 -4.350863 3 N s 97 3.997901 4 C s 99 -3.345542 4 C py 126 2.960213 5 O s 159 -2.745302 6 N s 12 -2.500483 1 C py 72 2.298312 3 N s Vector 109 Occ=0.000000D+00 E= 1.245093D+00 MO Center= -7.4D-02, 5.2D-01, 9.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.943067 1 C s 188 -6.602488 7 N s 97 -5.284854 4 C s 159 4.540012 6 N s 184 -3.832900 7 N s 14 3.365359 1 C s 70 2.532726 3 N py 126 2.298621 5 O s 161 -1.995553 6 N py 39 -1.960422 2 O s Vector 110 Occ=0.000000D+00 E= 1.274943D+00 MO Center= -2.0D-01, 3.6D-01, -2.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.768499 7 N s 11 -6.865475 1 C px 155 -4.379773 6 N s 39 -3.799008 2 O s 97 3.217190 4 C s 70 3.152747 3 N py 10 -2.847094 1 C s 98 2.670335 4 C px 68 -2.374038 3 N s 188 2.304647 7 N s Vector 111 Occ=0.000000D+00 E= 1.298308D+00 MO Center= -3.4D-01, -1.7D-03, -1.7D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.769267 4 C s 10 -6.943462 1 C s 126 -6.532122 5 O s 159 -6.420891 6 N s 39 5.381143 2 O s 70 -5.373180 3 N py 188 5.367222 7 N s 184 -5.145585 7 N s 11 4.897784 1 C px 155 4.750258 6 N s Vector 112 Occ=0.000000D+00 E= 1.312792D+00 MO Center= -1.2D-02, -3.8D-01, 2.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -9.234262 4 C s 12 8.761048 1 C py 39 7.640577 2 O s 10 4.180057 1 C s 157 3.727697 6 N py 68 -3.533854 3 N s 70 3.488413 3 N py 126 -3.032838 5 O s 99 2.917879 4 C py 41 2.655111 2 O py Vector 113 Occ=0.000000D+00 E= 1.348034D+00 MO Center= 4.8D-01, -1.3D-01, 1.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.106207 6 N s 184 9.676029 7 N s 10 7.808293 1 C s 157 7.306771 6 N py 188 -6.851275 7 N s 97 -6.194673 4 C s 126 5.535537 5 O s 12 -5.078511 1 C py 99 -3.932023 4 C py 186 3.793145 7 N py Vector 114 Occ=0.000000D+00 E= 1.360927D+00 MO Center= -6.4D-02, -3.5D-01, 3.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.838069 7 N s 99 -3.838476 4 C py 126 3.619667 5 O s 157 3.360940 6 N py 68 -3.123419 3 N s 155 -3.127666 6 N s 39 -3.031786 2 O s 10 1.815331 1 C s 159 1.796514 6 N s 216 -1.801434 9 H s Vector 115 Occ=0.000000D+00 E= 1.394049D+00 MO Center= -4.5D-01, -7.3D-01, 2.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.076543 1 C s 39 5.614794 2 O s 12 5.569286 1 C py 68 -4.826129 3 N s 126 -3.584159 5 O s 159 3.454709 6 N s 72 -3.258465 3 N s 188 -3.241358 7 N s 70 3.075877 3 N py 97 -3.001377 4 C s Vector 116 Occ=0.000000D+00 E= 1.411278D+00 MO Center= -2.3D-01, 1.6D-01, 2.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.064004 4 C s 99 8.300378 4 C py 126 -7.320895 5 O s 68 6.775817 3 N s 10 6.731040 1 C s 155 4.483575 6 N s 159 -4.467371 6 N s 184 -4.319021 7 N s 130 -4.260889 5 O s 101 3.761576 4 C s Vector 117 Occ=0.000000D+00 E= 1.438387D+00 MO Center= -1.7D-01, 3.2D-01, -5.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.929045 4 C s 10 6.408532 1 C s 99 5.756150 4 C py 126 -5.678948 5 O s 155 4.476962 6 N s 226 -4.259677 10 H s 216 4.018982 9 H s 130 -3.627761 5 O s 69 3.513889 3 N px 184 -3.444575 7 N s Vector 118 Occ=0.000000D+00 E= 1.474620D+00 MO Center= -2.3D-01, -1.3D-01, 2.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.957606 5 O s 99 8.405752 4 C py 155 8.385326 6 N s 98 -6.840629 4 C px 159 6.118151 6 N s 156 -5.904555 6 N px 184 -3.713662 7 N s 130 -3.438663 5 O s 97 -3.255356 4 C s 10 -2.812086 1 C s Vector 119 Occ=0.000000D+00 E= 1.486297D+00 MO Center= -1.6D-01, -1.0D-01, -1.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.599997 1 C s 99 4.756988 4 C py 68 4.519529 3 N s 126 -4.075005 5 O s 188 -3.224711 7 N s 6 -2.357632 1 C s 24 -2.227288 1 C dxx 161 -2.217397 6 N py 72 2.090330 3 N s 130 -2.076427 5 O s Vector 120 Occ=0.000000D+00 E= 1.518686D+00 MO Center= 2.4D-01, 5.7D-01, -5.2D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.573730 4 C s 184 6.648233 7 N s 126 6.127030 5 O s 72 -4.784305 3 N s 99 -4.562635 4 C py 93 -4.260144 4 C s 157 4.139301 6 N py 114 -3.780162 4 C dyy 12 -3.292891 1 C py 101 3.129452 4 C s Vector 121 Occ=0.000000D+00 E= 1.540575D+00 MO Center= -1.3D-01, -4.9D-01, 5.2D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 13.984348 1 C s 97 7.385553 4 C s 68 -6.858266 3 N s 14 5.984737 1 C s 72 -5.833237 3 N s 6 -5.250860 1 C s 24 -5.232553 1 C dxx 70 -4.747141 3 N py 69 -4.459473 3 N px 39 3.973944 2 O s Vector 122 Occ=0.000000D+00 E= 1.553916D+00 MO Center= -4.2D-02, 9.3D-01, 3.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.788641 4 C s 10 7.143133 1 C s 72 -6.913651 3 N s 101 5.404838 4 C s 126 5.296536 5 O s 159 -5.227042 6 N s 93 -5.025277 4 C s 68 -4.971350 3 N s 111 -4.623292 4 C dxx 70 4.586529 3 N py Vector 123 Occ=0.000000D+00 E= 1.579602D+00 MO Center= -1.3D-01, 2.1D-01, -2.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.788144 4 C s 68 -7.281999 3 N s 99 -6.655649 4 C py 126 6.019088 5 O s 69 -5.755725 3 N px 188 5.477340 7 N s 159 -5.308448 6 N s 101 4.272679 4 C s 93 -4.106582 4 C s 155 -3.398575 6 N s Vector 124 Occ=0.000000D+00 E= 1.606909D+00 MO Center= 2.5D-01, 3.1D-01, 3.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.127841 4 C s 155 -9.688110 6 N s 99 -8.600220 4 C py 156 8.483679 6 N px 159 -6.913387 6 N s 188 6.651217 7 N s 126 6.318600 5 O s 225 -5.339568 10 H s 68 -5.194424 3 N s 98 5.157915 4 C px Vector 125 Occ=0.000000D+00 E= 1.653027D+00 MO Center= 7.1D-02, 1.2D-01, 3.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.387745 3 N s 155 -5.965708 6 N s 184 -4.634010 7 N s 69 4.415978 3 N px 156 3.476162 6 N px 215 2.929752 9 H s 11 2.907558 1 C px 64 -2.455594 3 N s 98 2.223059 4 C px 126 -1.862731 5 O s Vector 126 Occ=0.000000D+00 E= 1.661351D+00 MO Center= 2.2D-01, 2.4D-02, 3.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.076318 7 N s 39 2.635280 2 O s 26 -2.121195 1 C dxz 200 -1.792668 7 N dxz 68 1.504766 3 N s 157 1.147854 6 N py 206 -1.066155 8 H s 11 -1.004595 1 C px 187 0.932480 7 N pz 205 -0.839237 8 H s Vector 127 Occ=0.000000D+00 E= 1.728019D+00 MO Center= 4.3D-01, 3.9D-01, 1.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.941051 7 N s 39 -2.420346 2 O s 155 2.079046 6 N s 11 -1.863834 1 C px 12 -1.780892 1 C py 156 -1.624286 6 N px 202 1.464364 7 N dyz 70 1.428293 3 N py 93 -1.390948 4 C s 173 1.327601 6 N dyz Vector 128 Occ=0.000000D+00 E= 1.735698D+00 MO Center= -1.1D-01, 8.6D-01, 2.9D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.286701 3 N s 12 -5.909162 1 C py 69 5.803840 3 N px 10 -4.459331 1 C s 97 -4.066858 4 C s 72 3.778478 3 N s 184 3.705553 7 N s 156 -3.322908 6 N px 155 3.215596 6 N s 39 -3.043503 2 O s Vector 129 Occ=0.000000D+00 E= 1.812704D+00 MO Center= 1.9D-01, -2.7D-02, 1.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.957723 3 N s 97 -7.987624 4 C s 184 4.375660 7 N s 10 -3.160813 1 C s 155 3.160982 6 N s 157 2.564874 6 N py 69 2.472400 3 N px 99 2.330984 4 C py 159 2.324561 6 N s 98 -1.940116 4 C px Vector 130 Occ=0.000000D+00 E= 1.852239D+00 MO Center= 2.8D-02, -8.1D-01, 1.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.797378 1 C s 155 -2.695654 6 N s 12 2.657442 1 C py 97 2.570794 4 C s 70 2.217172 3 N py 185 2.080946 7 N px 188 -1.844812 7 N s 68 -1.760679 3 N s 184 -1.763498 7 N s 98 1.636289 4 C px Vector 131 Occ=0.000000D+00 E= 1.871159D+00 MO Center= -4.8D-02, -5.6D-02, 1.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.621283 7 N s 10 -7.931708 1 C s 159 -5.128084 6 N s 14 -4.946775 1 C s 11 -4.652884 1 C px 101 4.647217 4 C s 185 -4.115406 7 N px 188 3.984341 7 N s 68 3.829687 3 N s 70 3.818539 3 N py Vector 132 Occ=0.000000D+00 E= 1.932141D+00 MO Center= 2.7D-01, -3.0D-01, 1.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.595948 7 N s 155 -9.076778 6 N s 68 -7.366061 3 N s 157 5.270476 6 N py 186 5.106344 7 N py 159 4.575701 6 N s 97 4.263192 4 C s 188 -4.085299 7 N s 99 -3.693376 4 C py 10 -3.292539 1 C s Vector 133 Occ=0.000000D+00 E= 1.965628D+00 MO Center= 2.5D-01, 2.8D-01, 4.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.271052 7 N s 68 8.336397 3 N s 12 -3.577895 1 C py 186 2.828566 7 N py 188 -2.420348 7 N s 157 2.260210 6 N py 180 -1.956009 7 N s 27 -1.926954 1 C dyy 10 -1.892898 1 C s 126 1.855086 5 O s Vector 134 Occ=0.000000D+00 E= 1.981126D+00 MO Center= -6.8D-03, 2.4D-01, -4.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.147635 3 N s 155 7.140409 6 N s 184 2.937088 7 N s 27 -2.532085 1 C dyy 12 -2.368187 1 C py 159 -2.363970 6 N s 87 -2.068132 3 N dzz 215 -1.803187 9 H s 114 -1.766172 4 C dyy 39 1.712642 2 O s Vector 135 Occ=0.000000D+00 E= 2.007090D+00 MO Center= 2.0D-01, -2.9D-01, 3.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.695425 7 N s 68 -4.959813 3 N s 11 -4.114116 1 C px 185 -3.890423 7 N px 159 -3.858294 6 N s 155 -3.801167 6 N s 156 3.413011 6 N px 98 2.720787 4 C px 188 2.707595 7 N s 97 2.448750 4 C s Vector 136 Occ=0.000000D+00 E= 2.027894D+00 MO Center= 4.1D-01, 2.7D-01, 9.9D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.214889 6 N s 68 -11.393917 3 N s 159 -11.443310 6 N s 184 -6.579575 7 N s 188 6.476321 7 N s 101 4.334298 4 C s 72 4.152975 3 N s 225 -4.161350 10 H s 14 -3.883844 1 C s 160 3.861057 6 N px Vector 137 Occ=0.000000D+00 E= 2.054947D+00 MO Center= -6.6D-02, -9.2D-01, -3.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.010463 7 N s 155 -7.238104 6 N s 11 -4.520584 1 C px 185 -3.651001 7 N px 97 2.714717 4 C s 68 -2.420776 3 N s 98 1.978187 4 C px 156 1.921099 6 N px 28 1.878355 1 C dyz 24 -1.756534 1 C dxx Vector 138 Occ=0.000000D+00 E= 2.144113D+00 MO Center= 1.6D-01, -6.5D-02, -2.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 5.019816 9 H s 184 4.502148 7 N s 225 4.076271 10 H s 99 3.599663 4 C py 82 -3.545939 3 N dxx 10 -3.187545 1 C s 126 -3.118830 5 O s 114 2.938073 4 C dyy 39 -2.893649 2 O s 27 2.518960 1 C dyy Vector 139 Occ=0.000000D+00 E= 2.151661D+00 MO Center= 3.8D-01, 2.8D-01, 3.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.082914 6 N s 188 -5.542927 7 N s 114 4.866812 4 C dyy 225 3.732595 10 H s 215 3.647276 9 H s 126 -3.210220 5 O s 186 3.067029 7 N py 12 -2.893051 1 C py 172 -2.477345 6 N dyy 72 2.435150 3 N s Vector 140 Occ=0.000000D+00 E= 2.190046D+00 MO Center= -2.1D-01, -1.1D+00, -8.2D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.554594 2 O s 205 -5.892720 8 H s 68 5.514935 3 N s 188 3.756269 7 N s 25 -3.503227 1 C dxy 40 -3.463974 2 O px 184 -3.397616 7 N s 43 -2.389176 2 O s 64 -2.313098 3 N s 114 2.144772 4 C dyy Vector 141 Occ=0.000000D+00 E= 2.227301D+00 MO Center= 2.0D-01, -1.5D-01, -5.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.475828 7 N s 188 -8.771020 7 N s 155 -6.819988 6 N s 159 5.880397 6 N s 68 -5.349623 3 N s 101 -3.529964 4 C s 25 3.030755 1 C dxy 72 2.904189 3 N s 14 2.876456 1 C s 180 -2.626121 7 N s Vector 142 Occ=0.000000D+00 E= 2.240551D+00 MO Center= -1.9D-01, 3.7D-01, 8.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 3.709451 8 H s 188 3.637699 7 N s 159 -3.230897 6 N s 39 -2.828872 2 O s 184 -2.619050 7 N s 155 2.560661 6 N s 115 2.204393 4 C dyz 40 1.742323 2 O px 101 1.677466 4 C s 144 1.589026 5 O dyz Vector 143 Occ=0.000000D+00 E= 2.257737D+00 MO Center= 3.3D-01, -3.9D-01, -2.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.171070 7 N s 184 -5.832332 7 N s 39 -3.906022 2 O s 215 3.757156 9 H s 14 -3.671150 1 C s 12 -3.560050 1 C py 43 -2.667502 2 O s 201 2.542924 7 N dyy 16 -2.344479 1 C py 203 2.219231 7 N dzz Vector 144 Occ=0.000000D+00 E= 2.286923D+00 MO Center= 4.5D-03, -6.4D-01, -3.1D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.964823 6 N s 27 2.808242 1 C dyy 114 -2.753817 4 C dyy 184 2.751610 7 N s 225 -2.700378 10 H s 215 2.599971 9 H s 24 -2.394918 1 C dxx 70 -2.267564 3 N py 205 -2.104958 8 H s 159 -2.058149 6 N s Vector 145 Occ=0.000000D+00 E= 2.382939D+00 MO Center= 3.1D-01, 4.5D-01, 3.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.014346 6 N s 225 -5.270971 10 H s 188 -5.171369 7 N s 155 -4.824107 6 N s 72 -4.063060 3 N s 169 3.954532 6 N dxx 112 3.837398 4 C dxy 215 3.729215 9 H s 39 -3.667069 2 O s 151 3.585158 6 N s Vector 146 Occ=0.000000D+00 E= 2.532765D+00 MO Center= -1.6D-01, -1.1D+00, 2.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.026807 2 O s 12 4.970825 1 C py 41 4.262298 2 O py 225 -3.969261 10 H s 27 -2.939458 1 C dyy 6 -2.801756 1 C s 11 2.621939 1 C px 157 2.604345 6 N py 24 -2.390123 1 C dxx 156 2.329669 6 N px Vector 147 Occ=0.000000D+00 E= 2.595823D+00 MO Center= -3.3D-01, -1.1D+00, 1.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.473779 1 C dxy 205 -3.037240 8 H s 159 -2.159330 6 N s 99 -1.839865 4 C py 68 1.783767 3 N s 188 1.650823 7 N s 215 1.645009 9 H s 69 1.631707 3 N px 126 1.532004 5 O s 10 -1.466667 1 C s Vector 148 Occ=0.000000D+00 E= 2.669769D+00 MO Center= -1.3D-01, 1.4D+00, 4.0D-04, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.773388 4 C dxy 159 -2.656433 6 N s 155 2.309859 6 N s 188 2.185608 7 N s 14 -1.910839 1 C s 25 1.621849 1 C dxy 141 1.628416 5 O dxy 101 1.586327 4 C s 172 -1.589347 6 N dyy 127 -1.469929 5 O px Vector 149 Occ=0.000000D+00 E= 2.704649D+00 MO Center= -4.9D-01, 9.6D-01, 3.0D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.402787 5 O s 99 -6.246271 4 C py 128 -5.485863 5 O py 39 -4.954502 2 O s 12 -4.816352 1 C py 93 -3.934560 4 C s 114 -3.595856 4 C dyy 97 -3.308296 4 C s 155 -3.215987 6 N s 14 -3.070295 1 C s Vector 150 Occ=0.000000D+00 E= 2.756769D+00 MO Center= -4.9D-01, -1.1D+00, 8.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.523041 5 O s 184 6.572285 7 N s 39 -4.270348 2 O s 99 -4.035117 4 C py 155 -3.469171 6 N s 10 -3.399126 1 C s 128 -3.098251 5 O py 93 -2.899029 4 C s 25 -2.650568 1 C dxy 11 -2.577960 1 C px Vector 151 Occ=0.000000D+00 E= 2.898918D+00 MO Center= -6.7D-02, 2.7D-01, 6.1D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.446947 4 C pz 69 1.271871 3 N px 9 1.171555 1 C pz 92 -1.014721 4 C pz 73 0.990135 3 N px 215 0.973334 9 H s 216 0.874520 9 H s 5 -0.824117 1 C pz 10 -0.795893 1 C s 100 -0.761660 4 C pz Vector 152 Occ=0.000000D+00 E= 2.931069D+00 MO Center= -1.0D-01, -2.2D-01, -5.6D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.080522 7 N s 9 -1.463792 1 C pz 11 -1.314018 1 C px 96 1.235638 4 C pz 39 -1.192519 2 O s 5 0.984538 1 C pz 10 -0.938180 1 C s 126 0.847694 5 O s 92 -0.820455 4 C pz 43 0.751999 2 O s Vector 153 Occ=0.000000D+00 E= 3.063619D+00 MO Center= -3.6D-01, 2.7D-01, -9.5D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.378316 9 H s 225 -4.135526 10 H s 69 4.038962 3 N px 156 3.592344 6 N px 159 -3.528789 6 N s 188 2.788471 7 N s 184 2.589831 7 N s 39 2.178546 2 O s 72 1.857784 3 N s 27 -1.842319 1 C dyy Vector 154 Occ=0.000000D+00 E= 3.175866D+00 MO Center= -1.4D-01, 3.4D-02, -4.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.881685 2 O s 126 5.873297 5 O s 184 -3.197363 7 N s 43 -3.043445 2 O s 130 -2.065306 5 O s 159 1.873414 6 N s 225 1.725658 10 H s 53 -1.680231 2 O dxx 58 -1.624233 2 O dzz 10 1.549456 1 C s Vector 155 Occ=0.000000D+00 E= 3.234186D+00 MO Center= -2.7D-01, 1.5D+00, -2.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.540850 5 O s 184 6.099930 7 N s 99 -5.602132 4 C py 39 -5.523042 2 O s 155 -5.015914 6 N s 157 2.940231 6 N py 145 -2.741537 5 O dzz 143 -2.727097 5 O dyy 140 -2.595318 5 O dxx 122 -2.491270 5 O s Vector 156 Occ=0.000000D+00 E= 3.259176D+00 MO Center= -1.7D-01, -5.4D-01, -3.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.924018 2 O s 159 -2.973156 6 N s 69 -2.848697 3 N px 114 2.650768 4 C dyy 12 2.560287 1 C py 156 2.535148 6 N px 112 -2.455725 4 C dxy 225 -2.319704 10 H s 72 -2.256264 3 N s 188 2.226935 7 N s Vector 157 Occ=0.000000D+00 E= 3.279655D+00 MO Center= -4.4D-02, 2.6D-01, -1.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.086162 1 C s 184 -2.093431 7 N s 107 1.302006 4 C dxz 39 -1.100231 2 O s 11 1.088997 1 C px 20 -1.065766 1 C dxz 159 1.065537 6 N s 188 -1.003697 7 N s 113 -0.862352 4 C dxz 156 -0.802533 6 N px Vector 158 Occ=0.000000D+00 E= 3.307952D+00 MO Center= -1.4D-01, 1.6D-02, 6.1D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.661147 2 O s 184 1.507507 7 N s 188 1.346027 7 N s 68 -1.233050 3 N s 97 1.190080 4 C s 22 1.112270 1 C dyz 11 -1.073253 1 C px 43 -1.078094 2 O s 107 0.975050 4 C dxz 155 -0.907480 6 N s Vector 159 Occ=0.000000D+00 E= 3.365700D+00 MO Center= -1.3D-01, -2.1D-01, 9.9D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.842900 2 O s 10 -1.560304 1 C s 97 1.160045 4 C s 20 1.133758 1 C dxz 26 -1.106080 1 C dxz 205 -1.107073 8 H s 215 -1.013060 9 H s 126 0.928153 5 O s 216 -0.898414 9 H s 22 -0.852144 1 C dyz Vector 160 Occ=0.000000D+00 E= 3.384701D+00 MO Center= -3.2D-01, 1.6D-01, 1.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.848842 4 C s 10 -3.363833 1 C s 68 -2.349975 3 N s 155 -2.302561 6 N s 99 -2.239571 4 C py 184 2.015488 7 N s 95 1.497631 4 C py 11 -1.363178 1 C px 130 1.361301 5 O s 74 -1.336107 3 N py Vector 161 Occ=0.000000D+00 E= 3.408022D+00 MO Center= -8.1D-02, -5.4D-02, -7.0D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.704500 3 N s 97 -4.171601 4 C s 10 -3.980124 1 C s 39 -2.323957 2 O s 12 -2.274285 1 C py 69 2.132856 3 N px 155 1.808058 6 N s 156 -1.785669 6 N px 159 1.774308 6 N s 225 1.734177 10 H s Vector 162 Occ=0.000000D+00 E= 3.441221D+00 MO Center= -6.3D-02, 1.7D-01, -1.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.474397 6 N s 184 -3.637353 7 N s 68 2.703049 3 N s 126 -2.382968 5 O s 25 2.320665 1 C dxy 98 -2.271464 4 C px 99 2.252818 4 C py 156 -2.202347 6 N px 97 -2.015460 4 C s 11 1.954244 1 C px Vector 163 Occ=0.000000D+00 E= 3.471997D+00 MO Center= -8.3D-02, 2.1D-01, 2.3D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.777991 7 N s 155 -2.395998 6 N s 126 2.348137 5 O s 10 -2.036617 1 C s 68 1.892533 3 N s 12 -1.839933 1 C py 98 1.770836 4 C px 112 -1.481336 4 C dxy 39 -1.468282 2 O s 69 1.260048 3 N px Vector 164 Occ=0.000000D+00 E= 3.540790D+00 MO Center= -1.6D-01, 2.6D-01, -5.5D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.527187 3 N s 69 2.210103 3 N px 99 2.145197 4 C py 94 2.087376 4 C px 112 -2.000958 4 C dxy 25 1.896345 1 C dxy 98 1.754603 4 C px 27 -1.613143 1 C dyy 39 1.573022 2 O s 97 -1.495269 4 C s Vector 165 Occ=0.000000D+00 E= 3.558428D+00 MO Center= 1.4D-01, -8.1D-02, 3.0D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.451478 1 C s 69 -2.921387 3 N px 72 -2.818916 3 N s 68 -2.752353 3 N s 159 2.634210 6 N s 70 2.263622 3 N py 155 -2.247397 6 N s 215 -2.100066 9 H s 126 1.912497 5 O s 25 -1.866548 1 C dxy Vector 166 Occ=0.000000D+00 E= 3.583506D+00 MO Center= -1.5D-01, 1.6D-01, 1.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.354951 4 C s 155 -2.861102 6 N s 10 -2.791832 1 C s 70 -2.706034 3 N py 99 -2.455688 4 C py 39 -2.149482 2 O s 215 -2.144046 9 H s 126 2.068161 5 O s 188 1.929551 7 N s 112 1.905467 4 C dxy Vector 167 Occ=0.000000D+00 E= 3.655649D+00 MO Center= 8.3D-02, -8.0D-01, 1.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.881103 7 N s 39 -5.230302 2 O s 155 -3.834139 6 N s 159 -3.752252 6 N s 126 3.433784 5 O s 188 3.424118 7 N s 185 -2.862225 7 N px 7 -2.543862 1 C px 41 -2.519264 2 O py 101 2.487240 4 C s Vector 168 Occ=0.000000D+00 E= 3.674613D+00 MO Center= 1.1D-01, 3.8D-01, -9.6D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -2.771741 5 O s 10 2.634462 1 C s 215 -1.711043 9 H s 95 1.533358 4 C py 188 -1.447361 7 N s 184 -1.409142 7 N s 72 -1.328237 3 N s 159 1.300824 6 N s 114 1.288210 4 C dyy 69 -1.216664 3 N px Vector 169 Occ=0.000000D+00 E= 3.691742D+00 MO Center= 3.0D-01, 8.9D-02, -9.6D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.748628 1 C s 39 -2.587645 2 O s 97 1.722591 4 C s 68 1.682979 3 N s 126 -1.656186 5 O s 8 -1.586436 1 C py 112 -1.531679 4 C dxy 95 1.126427 4 C py 24 -1.105411 1 C dxx 6 -1.048748 1 C s Vector 170 Occ=0.000000D+00 E= 3.768544D+00 MO Center= -1.5D-01, -2.9D-02, 9.4D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.653884 4 C s 10 2.430911 1 C s 68 -2.085256 3 N s 155 -1.867997 6 N s 99 -1.827162 4 C py 126 1.809922 5 O s 156 1.818702 6 N px 225 -1.366786 10 H s 159 -1.309595 6 N s 69 -1.110903 3 N px Vector 171 Occ=0.000000D+00 E= 3.796017D+00 MO Center= -9.9D-01, -1.9D+00, 3.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.175104 5 O s 159 -2.005355 6 N s 12 -1.785449 1 C py 155 -1.763740 6 N s 184 1.720405 7 N s 188 1.671691 7 N s 10 -1.543560 1 C s 39 -1.348082 2 O s 99 -1.295113 4 C py 25 1.285581 1 C dxy Vector 172 Occ=0.000000D+00 E= 3.851031D+00 MO Center= -4.4D-01, -1.4D-01, 2.6D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.450042 3 N s 99 3.554645 4 C py 69 3.199014 3 N px 10 -3.017055 1 C s 97 -3.023744 4 C s 126 -3.023351 5 O s 155 2.931379 6 N s 72 2.753023 3 N s 12 -2.584737 1 C py 156 -2.006183 6 N px Vector 173 Occ=0.000000D+00 E= 3.910242D+00 MO Center= 2.9D-01, 6.9D-01, -5.9D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.494977 4 C s 184 2.930447 7 N s 112 -2.289263 4 C dxy 226 -2.014642 10 H s 188 1.891227 7 N s 157 1.880724 6 N py 93 -1.801354 4 C s 111 -1.636499 4 C dxx 160 1.641984 6 N px 70 1.447968 3 N py Vector 174 Occ=0.000000D+00 E= 3.950073D+00 MO Center= 9.9D-01, -1.9D-01, 4.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.991516 7 N s 183 -1.102057 7 N pz 155 -1.080717 6 N s 39 -1.061665 2 O s 188 1.056667 7 N s 11 -0.978703 1 C px 179 0.881550 7 N pz 97 0.840088 4 C s 68 -0.780557 3 N s 101 0.776513 4 C s Vector 175 Occ=0.000000D+00 E= 3.996051D+00 MO Center= -5.5D-01, -1.0D+00, 1.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.179703 3 N s 155 3.663327 6 N s 99 3.382752 4 C py 184 -3.367465 7 N s 126 -2.756193 5 O s 97 -2.611895 4 C s 69 2.465479 3 N px 11 2.024121 1 C px 188 -1.723408 7 N s 72 1.623141 3 N s Vector 176 Occ=0.000000D+00 E= 4.057924D+00 MO Center= -2.7D-01, -3.1D-02, -6.3D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.031867 3 N s 25 1.688307 1 C dxy 39 -1.626779 2 O s 69 1.477062 3 N px 216 1.307258 9 H s 12 -1.256936 1 C py 73 1.156594 3 N px 226 -1.146263 10 H s 72 1.034796 3 N s 160 0.767267 6 N px Vector 177 Occ=0.000000D+00 E= 4.078287D+00 MO Center= -3.0D-01, -5.3D-02, -8.2D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.210069 1 C s 25 1.512265 1 C dxy 97 1.461854 4 C s 215 -1.306049 9 H s 72 -1.261345 3 N s 70 -1.243520 3 N py 39 -1.095021 2 O s 69 -1.047573 3 N px 67 -0.987027 3 N pz 99 -0.968109 4 C py Vector 178 Occ=0.000000D+00 E= 4.101076D+00 MO Center= 8.2D-01, 4.7D-02, 2.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.380381 1 C dxy 39 -1.284740 2 O s 157 1.072947 6 N py 184 1.017309 7 N s 154 -0.988611 6 N pz 158 0.884450 6 N pz 27 0.787544 1 C dyy 159 0.786427 6 N s 183 0.785288 7 N pz 150 0.756134 6 N pz Vector 179 Occ=0.000000D+00 E= 4.142515D+00 MO Center= 1.5D-01, 3.0D-01, -2.7D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.412776 3 N s 98 -2.655915 4 C px 155 2.500628 6 N s 12 -2.322780 1 C py 157 2.086625 6 N py 159 2.074694 6 N s 126 -2.049613 5 O s 156 -2.025387 6 N px 99 1.890458 4 C py 69 1.859848 3 N px Vector 180 Occ=0.000000D+00 E= 4.181549D+00 MO Center= -7.1D-01, -1.5D+00, 1.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -2.839814 4 C s 72 2.619923 3 N s 184 -1.787999 7 N s 101 -1.557879 4 C s 206 1.458752 8 H s 225 1.331639 10 H s 99 1.301846 4 C py 39 -1.260238 2 O s 68 1.263996 3 N s 111 1.202541 4 C dxx Vector 181 Occ=0.000000D+00 E= 4.233539D+00 MO Center= -1.1D+00, -4.6D-01, 8.4D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.668509 1 C s 27 1.956110 1 C dyy 70 1.858761 3 N py 184 -1.771359 7 N s 99 1.630528 4 C py 126 -1.593494 5 O s 12 1.582847 1 C py 159 1.507513 6 N s 83 1.458321 3 N dxy 157 -1.443424 6 N py Vector 182 Occ=0.000000D+00 E= 4.242421D+00 MO Center= 5.1D-01, -3.3D-02, 3.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.369949 6 N s 68 4.302421 3 N s 99 2.691796 4 C py 156 -2.631563 6 N px 114 -2.530890 4 C dyy 69 2.058595 3 N px 226 1.969938 10 H s 93 -1.876986 4 C s 95 1.803413 4 C py 12 -1.627421 1 C py Vector 183 Occ=0.000000D+00 E= 4.311142D+00 MO Center= 5.5D-01, 6.3D-01, -1.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.439440 4 C s 68 -4.843651 3 N s 156 3.439413 6 N px 69 -3.358601 3 N px 155 -2.839421 6 N s 99 -2.530609 4 C py 114 2.492471 4 C dyy 112 -2.194198 4 C dxy 10 2.051921 1 C s 184 -1.610132 7 N s Vector 184 Occ=0.000000D+00 E= 4.870578D+00 MO Center= 2.3D-01, 5.3D-02, 1.8D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.481523 7 N s 80 1.300698 3 N dyz 167 1.036986 6 N dyz 86 -0.886963 3 N dyz 11 -0.850379 1 C px 173 -0.847893 6 N dyz 196 0.789490 7 N dyz 202 -0.713256 7 N dyz 70 0.671370 3 N py 97 0.573285 4 C s Vector 185 Occ=0.000000D+00 E= 4.906163D+00 MO Center= 1.1D+00, -4.5D-02, 2.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.213240 6 N dxz 6 1.199043 1 C s 184 -1.146884 7 N s 10 -1.124015 1 C s 24 0.961315 1 C dxx 97 -0.950378 4 C s 194 0.955090 7 N dxz 171 -0.872803 6 N dxz 68 0.851577 3 N s 196 0.838490 7 N dyz Vector 186 Occ=0.000000D+00 E= 4.914684D+00 MO Center= 8.9D-01, -3.4D-01, 1.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.174657 1 C s 184 -3.155974 7 N s 24 2.352926 1 C dxx 27 2.187628 1 C dyy 181 1.890850 7 N px 185 1.883060 7 N px 10 -1.673064 1 C s 198 -1.572766 7 N dxx 43 1.517335 2 O s 7 1.476626 1 C px Vector 187 Occ=0.000000D+00 E= 4.951345D+00 MO Center= 2.8D-01, -1.8D-01, 1.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.989422 1 C s 97 -2.382264 4 C s 184 -2.339601 7 N s 155 1.736155 6 N s 93 1.448875 4 C s 66 -1.292634 3 N py 83 -1.225110 3 N dxy 95 -1.169401 4 C py 6 -1.046992 1 C s 196 0.921553 7 N dyz Vector 188 Occ=0.000000D+00 E= 4.960611D+00 MO Center= 8.5D-01, -4.5D-01, 1.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.716258 1 C s 97 -1.673058 4 C s 155 1.421847 6 N s 184 -1.344697 7 N s 196 -1.208578 7 N dyz 194 1.130783 7 N dxz 200 -0.836583 7 N dxz 202 0.823742 7 N dyz 6 -0.766842 1 C s 93 0.722405 4 C s Vector 189 Occ=0.000000D+00 E= 5.001834D+00 MO Center= 2.5D-01, 3.4D-01, 3.3D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.517240 4 C s 167 1.225708 6 N dyz 184 1.228216 7 N s 10 -1.177361 1 C s 155 -1.174591 6 N s 80 -1.105385 3 N dyz 70 -1.021572 3 N py 86 1.006431 3 N dyz 173 -1.001025 6 N dyz 68 -0.955880 3 N s Vector 190 Occ=0.000000D+00 E= 5.049923D+00 MO Center= -6.2D-01, -9.3D-02, 1.5D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.590899 7 N s 68 1.884348 3 N s 78 1.640139 3 N dxz 84 -1.526920 3 N dxz 69 1.459830 3 N px 10 -1.222709 1 C s 12 -0.825302 1 C py 157 0.822042 6 N py 27 -0.679664 1 C dyy 215 0.613984 9 H s Vector 191 Occ=0.000000D+00 E= 5.074618D+00 MO Center= 6.7D-01, 6.0D-02, 8.1D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.203824 6 N dxz 171 -1.206209 6 N dxz 184 1.170265 7 N s 194 -1.096631 7 N dxz 200 1.064561 7 N dxz 97 -1.035034 4 C s 10 -0.860549 1 C s 26 0.789298 1 C dxz 80 0.717148 3 N dyz 68 0.696342 3 N s Vector 192 Occ=0.000000D+00 E= 5.087606D+00 MO Center= 1.4D-01, 4.5D-01, 6.6D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.831566 3 N s 184 2.851233 7 N s 97 -2.341002 4 C s 157 2.142110 6 N py 188 -2.144305 7 N s 159 1.942108 6 N s 186 1.746536 7 N py 10 -1.587700 1 C s 126 1.542952 5 O s 155 -1.429850 6 N s Vector 193 Occ=0.000000D+00 E= 5.111853D+00 MO Center= 1.1D-01, -5.0D-01, -1.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.695845 3 N s 184 2.305381 7 N s 10 -2.228400 1 C s 155 1.876760 6 N s 188 1.637413 7 N s 97 -1.442430 4 C s 185 -1.428213 7 N px 159 -1.358837 6 N s 215 -1.248792 9 H s 25 -1.048563 1 C dxy Vector 194 Occ=0.000000D+00 E= 5.129935D+00 MO Center= -2.8D-01, -5.4D-01, -1.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.221877 3 N s 69 1.614154 3 N px 184 -1.531800 7 N s 215 1.451445 9 H s 99 1.384290 4 C py 64 -1.230397 3 N s 82 -1.211168 3 N dxx 155 -1.085859 6 N s 6 -1.010533 1 C s 12 -0.889002 1 C py Vector 195 Occ=0.000000D+00 E= 5.143427D+00 MO Center= 6.0D-01, -5.8D-03, 9.9D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.309539 6 N s 170 -2.040640 6 N dxy 157 1.609987 6 N py 156 -1.566324 6 N px 93 -1.473303 4 C s 126 1.435686 5 O s 14 -1.405470 1 C s 98 -1.390820 4 C px 101 1.299601 4 C s 68 -1.239909 3 N s Vector 196 Occ=0.000000D+00 E= 5.206761D+00 MO Center= -4.1D-01, 2.0D+00, -2.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.488289 5 O pz 121 -1.202829 5 O pz 129 -0.872377 5 O pz 10 0.619595 1 C s 133 0.503117 5 O pz 171 0.481905 6 N dxz 84 -0.477381 3 N dxz 104 -0.469745 4 C pz 78 0.423502 3 N dxz 165 -0.378910 6 N dxz Vector 197 Occ=0.000000D+00 E= 5.236430D+00 MO Center= -8.6D-02, 1.6D-01, 2.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.572240 7 N s 83 -2.627359 3 N dxy 99 -2.064432 4 C py 126 1.917399 5 O s 170 -1.852260 6 N dxy 77 1.518937 3 N dxy 12 -1.341427 1 C py 157 1.286217 6 N py 185 -1.258443 7 N px 43 -1.168158 2 O s Vector 198 Occ=0.000000D+00 E= 5.274449D+00 MO Center= 4.5D-01, -1.3D-01, 1.6D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.460171 6 N s 184 -4.971153 7 N s 159 -3.575221 6 N s 188 2.716410 7 N s 186 -2.516133 7 N py 12 2.159138 1 C py 39 1.640906 2 O s 68 1.619698 3 N s 199 1.521794 7 N dxy 190 1.487519 7 N py Vector 199 Occ=0.000000D+00 E= 5.293982D+00 MO Center= 5.5D-03, -4.1D-01, 7.1D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.593387 7 N s 155 -3.902947 6 N s 185 -1.670050 7 N px 11 -1.437442 1 C px 97 1.439824 4 C s 126 1.429397 5 O s 98 1.366137 4 C px 188 1.352695 7 N s 68 1.189340 3 N s 199 -1.175268 7 N dxy Vector 200 Occ=0.000000D+00 E= 5.320444D+00 MO Center= 9.9D-01, 1.3D-01, 9.4D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.961484 6 N s 101 1.735747 4 C s 188 1.682594 7 N s 99 1.659922 4 C py 11 -1.466506 1 C px 97 1.378713 4 C s 14 -1.313214 1 C s 186 -1.295280 7 N py 93 -1.230025 4 C s 130 -1.179414 5 O s Vector 201 Occ=0.000000D+00 E= 5.390665D+00 MO Center= -2.3D-01, 1.0D+00, -1.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.424220 7 N s 10 2.230501 1 C s 159 1.877998 6 N s 14 1.735889 1 C s 11 1.491344 1 C px 101 -1.369814 4 C s 70 -1.357549 3 N py 98 -1.236241 4 C px 97 -1.221163 4 C s 83 -1.130270 3 N dxy Vector 202 Occ=0.000000D+00 E= 5.594987D+00 MO Center= 9.2D-01, -4.3D-01, 1.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.282268 7 N s 155 -3.588382 6 N s 159 3.046146 6 N s 188 -2.781523 7 N s 25 2.186243 1 C dxy 101 -2.060840 4 C s 180 -2.003706 7 N s 97 -1.872631 4 C s 203 -1.564837 7 N dzz 225 1.555645 10 H s Vector 203 Occ=0.000000D+00 E= 5.730427D+00 MO Center= 2.0D-01, 1.8D-01, 1.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.711805 9 H s 72 2.484223 3 N s 112 -2.018719 4 C dxy 152 1.767128 6 N px 10 -1.717062 1 C s 184 1.694042 7 N s 159 -1.562948 6 N s 225 -1.538452 10 H s 69 1.518002 3 N px 65 1.414052 3 N px Vector 204 Occ=0.000000D+00 E= 5.790795D+00 MO Center= -7.3D-02, 7.4D-02, -2.0D-04, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.846529 7 N s 159 -2.450840 6 N s 98 1.810661 4 C px 114 -1.778323 4 C dyy 97 1.659073 4 C s 126 1.635016 5 O s 170 1.560167 6 N dxy 225 -1.545675 10 H s 156 1.524032 6 N px 112 -1.470383 4 C dxy Vector 205 Occ=0.000000D+00 E= 5.822944D+00 MO Center= 6.8D-02, -1.3D+00, 3.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.960411 7 N s 27 -1.420116 1 C dyy 12 -1.207878 1 C py 205 -1.185947 8 H s 11 -1.175476 1 C px 159 -1.163876 6 N s 153 1.056089 6 N py 36 -1.044264 2 O px 25 -0.997463 1 C dxy 182 0.950620 7 N py Vector 206 Occ=0.000000D+00 E= 5.904001D+00 MO Center= -2.0D-01, -1.4D-01, -5.2D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.301291 6 N s 112 2.271814 4 C dxy 184 -2.063870 7 N s 11 1.569973 1 C px 7 1.473151 1 C px 25 1.466556 1 C dxy 188 -1.372305 7 N s 82 1.291299 3 N dxx 27 -1.273889 1 C dyy 114 -1.203891 4 C dyy Vector 207 Occ=0.000000D+00 E= 5.984740D+00 MO Center= 2.8D-01, 3.8D-01, 2.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.656718 3 N s 225 3.224800 10 H s 155 -2.847104 6 N s 215 -2.762439 9 H s 170 -2.382423 6 N dxy 82 1.697931 3 N dxx 159 1.559318 6 N s 156 -1.520857 6 N px 226 1.495940 10 H s 160 -1.453165 6 N px Vector 208 Occ=0.000000D+00 E= 6.265740D+00 MO Center= -2.9D-01, -1.7D+00, -1.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.282589 3 N s 155 2.033415 6 N s 27 -1.863294 1 C dyy 8 1.524794 1 C py 37 1.522232 2 O py 25 -1.300214 1 C dxy 36 1.305324 2 O px 7 1.082593 1 C px 170 1.071979 6 N dxy 114 -0.994451 4 C dyy Vector 209 Occ=0.000000D+00 E= 6.600962D+00 MO Center= -3.7D-01, 1.7D+00, -2.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.330766 4 C dyy 95 2.825696 4 C py 124 2.353571 5 O py 112 -2.308778 4 C dxy 93 2.176811 4 C s 126 -1.725590 5 O s 143 -1.660883 5 O dyy 155 -1.541362 6 N s 128 1.467765 5 O py 159 1.286359 6 N s Vector 210 Occ=0.000000D+00 E= 6.843268D+00 MO Center= -4.9D-01, 2.3D+00, -3.3D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.868533 5 O dxz 142 -0.977543 5 O dxz 138 0.594170 5 O dyz 113 0.500702 4 C dxz 144 -0.310946 5 O dyz 86 0.225185 3 N dyz 171 0.169961 6 N dxz 173 -0.167745 6 N dyz 158 -0.148321 6 N pz 115 0.143887 4 C dyz Vector 211 Occ=0.000000D+00 E= 6.904379D+00 MO Center= -4.9D-01, 1.7D+00, -3.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 -1.187002 4 C dyy 112 1.180535 4 C dxy 126 1.001607 5 O s 139 -0.850386 5 O dzz 134 0.831215 5 O dxx 95 -0.813452 4 C py 159 -0.792921 6 N s 188 0.786137 7 N s 99 -0.779748 4 C py 93 -0.651454 4 C s Vector 212 Occ=0.000000D+00 E= 6.923133D+00 MO Center= -4.6D-01, -1.7D+00, -4.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.018912 1 C dxy 47 -0.802690 2 O dxx 52 0.801959 2 O dzz 49 -0.765022 2 O dxz 24 -0.711731 1 C dxx 27 0.606545 1 C dyy 184 -0.605319 7 N s 58 -0.578051 2 O dzz 85 0.576743 3 N dyy 70 -0.562956 3 N py Vector 213 Occ=0.000000D+00 E= 6.967554D+00 MO Center= -4.7D-01, -2.2D+00, -5.3D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.929918 2 O dyz 184 -1.485160 7 N s 57 -1.336041 2 O dyz 68 0.821493 3 N s 11 0.708359 1 C px 28 -0.660060 1 C dyz 97 -0.521511 4 C s 42 -0.484097 2 O pz 27 0.423926 1 C dyy 39 -0.402672 2 O s Vector 214 Occ=0.000000D+00 E= 7.086399D+00 MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.912304 5 O dyz 144 -1.424300 5 O dyz 115 -0.998262 4 C dyz 136 -0.596199 5 O dxz 129 0.540714 5 O pz 142 0.445839 5 O dxz 113 0.360921 4 C dxz 84 -0.294367 3 N dxz 171 0.260255 6 N dxz 215 0.245404 9 H s Vector 215 Occ=0.000000D+00 E= 7.134940D+00 MO Center= -4.7D-01, -2.3D+00, -4.9D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.202288 2 O s 25 -1.667166 1 C dxy 205 -1.412530 8 H s 49 1.357155 2 O dxz 24 -1.252905 1 C dxx 40 -1.225534 2 O px 48 1.138513 2 O dxy 55 -1.008172 2 O dxz 41 0.990132 2 O py 54 -0.982619 2 O dxy Vector 216 Occ=0.000000D+00 E= 7.277489D+00 MO Center= -4.8D-01, -3.5D-01, -3.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.465029 5 O s 39 3.418665 2 O s 114 -1.643822 4 C dyy 128 -1.621608 5 O py 27 -1.489255 1 C dyy 159 -1.371079 6 N s 41 1.232298 2 O py 111 -1.237626 4 C dxx 48 -1.221191 2 O dxy 54 1.226768 2 O dxy Vector 217 Occ=0.000000D+00 E= 7.306805D+00 MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.353163 4 C dxy 135 -1.701165 5 O dxy 141 1.632413 5 O dxy 184 -1.105672 7 N s 127 -1.064432 5 O px 159 0.961284 6 N s 114 0.909473 4 C dyy 111 -0.688570 4 C dxx 64 -0.661169 3 N s 151 0.624883 6 N s Vector 218 Occ=0.000000D+00 E= 7.369619D+00 MO Center= -4.9D-01, 3.8D-03, -3.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.590939 5 O s 39 -4.744827 2 O s 99 -2.753305 4 C py 128 -2.316472 5 O py 184 2.224680 7 N s 114 -2.160197 4 C dyy 12 -1.926492 1 C py 159 -1.810028 6 N s 27 1.643808 1 C dyy 111 -1.650418 4 C dxx Vector 219 Occ=0.000000D+00 E= 7.420881D+00 MO Center= -4.7D-01, -1.9D+00, -5.3D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.130439 5 O s 39 -2.835600 2 O s 12 -2.700177 1 C py 41 -2.238445 2 O py 27 1.499611 1 C dyy 99 -1.441343 4 C py 114 -1.434758 4 C dyy 40 -1.377942 2 O px 205 -1.327801 8 H s 128 -1.304711 5 O py Vector 220 Occ=0.000000D+00 E= 8.782554D+00 MO Center= -5.5D-02, -8.4D-01, 5.9D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.031092 1 C s 6 5.511119 1 C s 97 3.454105 4 C s 18 -3.078337 1 C dxx 23 -3.081347 1 C dzz 21 -3.048500 1 C dyy 27 -3.013071 1 C dyy 24 -2.957678 1 C dxx 29 -2.899147 1 C dzz 72 -2.108388 3 N s Vector 221 Occ=0.000000D+00 E= 8.871960D+00 MO Center= -1.3D-01, 1.0D+00, -6.9D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.039199 4 C s 93 5.438757 4 C s 159 -3.781726 6 N s 114 -3.194313 4 C dyy 188 3.165642 7 N s 108 -3.051741 4 C dyy 110 -3.015498 4 C dzz 105 -2.989180 4 C dxx 116 -2.841478 4 C dzz 111 -2.816941 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273175D+01 MO Center= 1.1D+00, -1.0D-01, 1.6D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.996325 7 N s 155 -6.053042 6 N s 188 -4.984919 7 N s 180 4.744884 7 N s 159 4.375132 6 N s 151 -3.952258 6 N s 14 2.772950 1 C s 101 -2.490387 4 C s 192 -2.426146 7 N dxx 197 -2.435040 7 N dzz Vector 223 Occ=0.000000D+00 E= 1.280157D+01 MO Center= -8.7D-01, 2.3D-02, 2.4D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.753419 3 N s 64 6.444026 3 N s 81 -3.267877 3 N dzz 79 -3.226708 3 N dyy 76 -3.201891 3 N dxx 82 -2.991104 3 N dxx 85 -2.923533 3 N dyy 87 -2.810142 3 N dzz 72 -1.941210 3 N s 60 -1.882042 3 N s Vector 224 Occ=0.000000D+00 E= 1.287389D+01 MO Center= 1.2D+00, 7.2D-02, 1.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.182989 6 N s 155 4.972985 6 N s 180 4.759723 7 N s 184 4.106254 7 N s 166 -2.505244 6 N dyy 168 -2.462133 6 N dzz 163 -2.423102 6 N dxx 195 -2.207466 7 N dyy 172 -2.133541 6 N dyy 197 -2.133462 7 N dzz Vector 225 Occ=0.000000D+00 E= 1.766709D+01 MO Center= -4.7D-01, -1.9D+00, -5.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.304866 2 O s 39 6.148383 2 O s 50 -3.168700 2 O dyy 47 -3.149442 2 O dxx 52 -3.162651 2 O dzz 53 -2.650468 2 O dxx 56 -2.647616 2 O dyy 58 -2.641323 2 O dzz 122 2.489702 5 O s 43 -2.343023 2 O s Vector 226 Occ=0.000000D+00 E= 1.777823D+01 MO Center= -5.0D-01, 1.9D+00, -3.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.959682 5 O s 122 7.068297 5 O s 137 -3.173032 5 O dyy 134 -3.154840 5 O dxx 139 -3.160383 5 O dzz 39 -2.810695 2 O s 99 -2.793590 4 C py 140 -2.794095 5 O dxx 145 -2.791636 5 O dzz 143 -2.657606 5 O dyy Vector 227 Occ=0.000000D+00 E= 3.577156D+01 MO Center= -1.1D-01, 9.1D-01, -3.7D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.791165 4 C s 93 4.855465 4 C s 159 -4.444391 6 N s 89 -4.310703 4 C s 188 3.769168 7 N s 111 -3.213544 4 C dxx 114 -3.191924 4 C dyy 116 -3.194862 4 C dzz 10 -3.154962 1 C s 110 -2.719909 4 C dzz Vector 228 Occ=0.000000D+00 E= 3.582816D+01 MO Center= -5.8D-02, -7.6D-01, 6.3D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.140756 1 C s 97 5.107661 4 C s 6 4.986012 1 C s 2 -4.319520 1 C s 29 -3.198434 1 C dzz 27 -3.059700 1 C dyy 24 -3.009424 1 C dxx 23 -2.725424 1 C dzz 18 -2.619031 1 C dxx 21 -2.597339 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.022718D+01 MO Center= 8.2D-01, -2.7D-01, 1.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.626951 7 N s 180 4.133244 7 N s 188 -3.616155 7 N s 176 -3.421605 7 N s 68 3.209425 3 N s 155 3.082403 6 N s 151 2.680601 6 N s 147 -2.138461 6 N s 201 -2.110736 7 N dyy 203 -2.053211 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.120608D+01 MO Center= 9.3D-01, 6.5D-02, 1.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.218853 6 N s 184 -7.126320 7 N s 188 5.649347 7 N s 159 -4.944210 6 N s 68 3.750935 3 N s 147 -3.204044 6 N s 151 3.092693 6 N s 101 3.076167 4 C s 14 -2.879291 1 C s 180 -2.875809 7 N s Vector 231 Occ=0.000000D+00 E= 5.128886D+01 MO Center= -3.3D-01, 1.9D-01, 2.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.180465 3 N s 155 -4.228015 6 N s 64 4.134240 3 N s 60 -3.833547 3 N s 159 3.037939 6 N s 82 -2.850139 3 N dxx 72 -2.758759 3 N s 85 -2.686122 3 N dyy 151 -2.571123 6 N s 87 -2.532901 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.703690D+01 MO Center= -4.8D-01, 1.4D-01, -4.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.339763 5 O s 39 4.028523 2 O s 122 3.708191 5 O s 35 3.664205 2 O s 118 -3.147496 5 O s 31 -2.989356 2 O s 117 1.970394 5 O s 30 1.869586 2 O s 140 -1.846596 5 O dxx 145 -1.851593 5 O dzz Vector 233 Occ=0.000000D+00 E= 6.736766D+01 MO Center= -4.8D-01, -1.1D-01, -4.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.139200 5 O s 39 -5.348987 2 O s 35 -3.722147 2 O s 122 3.386048 5 O s 31 3.172098 2 O s 118 -3.003250 5 O s 184 2.654826 7 N s 99 -2.449667 4 C py 155 -2.286043 6 N s 30 -1.975923 2 O s center of mass -------------- x = 0.02158234 y = 0.02100838 z = -0.00673654 moments of inertia (a.u.) ------------------ 803.327515409615 -7.123067478519 -2.134622966378 -7.123067478519 237.270821998549 2.804790524279 -2.134622966378 2.804790524279 1038.407817815989 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.813977 -0.393902 -0.393902 -0.026173 1 0 1 0 -0.919476 -0.436022 -0.436022 -0.047433 1 0 0 1 0.242450 0.149536 0.149536 -0.056621 2 2 0 0 -23.585840 -78.976054 -78.976054 134.366268 2 1 1 0 8.181055 -2.521596 -2.521596 13.224246 2 1 0 1 -0.658154 -0.605758 -0.605758 0.553362 2 0 2 0 -36.513206 -225.379489 -225.379489 414.245772 2 0 1 1 -1.610080 0.881994 0.881994 -3.374067 2 0 0 2 -29.668990 -15.314854 -15.314854 0.960718 Line search: step= 1.00 grad=-2.7D-05 hess= 1.2D-05 energy= -392.700732 mode=accept new step= 1.00 predicted energy= -392.700732 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 2 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.05158970 -1.04527390 0.00708066 2 O 8.0000 -0.47181706 -2.31437479 -0.05152991 3 N 7.0000 -0.90322278 0.03179041 0.01984844 4 C 6.0000 -0.12010316 1.19751209 -0.00700109 5 O 8.0000 -0.49535414 2.34367607 -0.03296716 6 N 7.0000 1.14070959 0.67613963 0.00644809 7 N 7.0000 1.18181430 -0.70653810 0.02261516 8 H 1.0000 -1.28012741 -2.42629397 0.45591550 9 H 1.0000 -1.89234934 0.03619510 -0.15493130 10 H 1.0000 1.99104562 1.20741559 0.00217041 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.4277207546 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0261728041 -0.0474328304 -0.0566212587 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 221.7 Time prior to 1st pass: 221.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7007329638 -6.95D+02 3.05D-06 3.25D-07 229.0 d= 0,ls=0.0,diis 2 -392.7007329348 2.91D-08 1.63D-06 7.91D-07 236.2 Total DFT energy = -392.700732934752 One electron energy = -1133.912238851078 Coulomb energy = 488.603935112489 Exchange-Corr. energy = -49.820149950805 Nuclear repulsion energy = 302.427720754642 Numeric. integr. density = 51.999999201412 Total iterative time = 14.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970269D+01 MO Center= -4.7D-01, -2.3D+00, -5.1D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553966 2 O s 31 0.464509 2 O s Vector 2 Occ=2.000000D+00 E=-1.960455D+01 MO Center= -5.0D-01, 2.3D+00, -3.3D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553954 5 O s 118 0.464626 5 O s 126 0.029059 5 O s Vector 3 Occ=2.000000D+00 E=-1.482526D+01 MO Center= 1.1D+00, 6.8D-01, 6.4D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560352 6 N s 147 0.458802 6 N s 155 0.039317 6 N s Vector 4 Occ=2.000000D+00 E=-1.482263D+01 MO Center= -9.0D-01, 3.2D-02, 2.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560342 3 N s 60 0.458802 3 N s 68 0.038344 3 N s Vector 5 Occ=2.000000D+00 E=-1.479297D+01 MO Center= 1.2D+00, -7.1D-01, 2.3D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560364 7 N s 176 0.458777 7 N s 184 0.041420 7 N s 188 -0.030735 7 N s Vector 6 Occ=2.000000D+00 E=-1.069431D+01 MO Center= -5.2D-02, -1.0D+00, 7.1D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566482 1 C s 2 0.453237 1 C s 10 0.067864 1 C s 6 0.028076 1 C s Vector 7 Occ=2.000000D+00 E=-1.069267D+01 MO Center= -1.2D-01, 1.2D+00, -7.0D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566492 4 C s 89 0.453288 4 C s 97 0.068844 4 C s 93 0.026679 4 C s Vector 8 Occ=2.000000D+00 E=-1.257681D+00 MO Center= -2.5D-01, -1.3D+00, 1.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.392073 2 O s 39 0.242781 2 O s 6 0.209364 1 C s 64 0.161974 3 N s 180 0.147099 7 N s 151 0.138943 6 N s 31 -0.134066 2 O s 93 0.102836 4 C s 10 0.096169 1 C s 2 -0.087526 1 C s Vector 9 Occ=2.000000D+00 E=-1.210660D+00 MO Center= -7.8D-02, 2.4D-02, 6.4D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.290390 2 O s 151 -0.226212 6 N s 122 -0.223842 5 O s 39 0.211530 2 O s 93 -0.204697 4 C s 126 -0.172997 5 O s 64 -0.152244 3 N s 180 -0.125716 7 N s 31 -0.099359 2 O s 97 -0.097631 4 C s Vector 10 Occ=2.000000D+00 E=-1.150057D+00 MO Center= -4.3D-02, 1.1D+00, -1.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.395259 5 O s 126 0.263383 5 O s 180 -0.201363 7 N s 151 -0.167327 6 N s 118 -0.136079 5 O s 35 0.123912 2 O s 93 0.115397 4 C s 95 0.109315 4 C py 91 0.092946 4 C py 6 -0.088036 1 C s Vector 11 Occ=2.000000D+00 E=-1.047664D+00 MO Center= -2.6D-01, 7.6D-02, -5.2D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.424814 3 N s 151 -0.230290 6 N s 68 0.176819 3 N s 180 -0.170912 7 N s 60 -0.145675 3 N s 155 -0.126372 6 N s 59 -0.093859 3 N s 184 -0.084406 7 N s 147 0.081452 6 N s 7 -0.077699 1 C px Vector 12 Occ=2.000000D+00 E=-9.448445D-01 MO Center= 6.2D-01, -1.9D-02, 1.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.299539 6 N s 180 -0.290863 7 N s 6 -0.221405 1 C s 155 0.146776 6 N s 122 -0.137339 5 O s 93 0.134408 4 C s 184 -0.128711 7 N s 147 -0.101214 6 N s 176 0.097966 7 N s 7 -0.097070 1 C px Vector 13 Occ=2.000000D+00 E=-7.675512D-01 MO Center= 1.4D-01, 3.5D-01, -1.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.270265 4 C s 152 -0.200560 6 N px 65 0.167010 3 N px 215 -0.148080 9 H s 148 -0.137493 6 N px 225 -0.132786 10 H s 61 0.116503 3 N px 64 -0.112339 3 N s 214 -0.106395 9 H s 68 -0.105712 3 N s Vector 14 Occ=2.000000D+00 E=-7.507372D-01 MO Center= -1.8D-01, -9.4D-01, 2.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.266956 1 C s 37 0.177551 2 O py 180 -0.169053 7 N s 66 -0.140375 3 N py 36 0.137487 2 O px 153 0.135632 6 N py 205 -0.121728 8 H s 33 0.119918 2 O py 41 0.118442 2 O py 94 0.102520 4 C px Vector 15 Occ=2.000000D+00 E=-7.001067D-01 MO Center= -5.4D-01, -6.4D-01, 8.4D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.202548 3 N py 8 -0.180574 1 C py 36 0.174781 2 O px 62 0.133349 3 N py 93 0.132525 4 C s 65 -0.131864 3 N px 4 -0.120052 1 C py 7 0.118287 1 C px 32 0.118222 2 O px 70 0.117190 3 N py Vector 16 Occ=2.000000D+00 E=-6.162421D-01 MO Center= -3.9D-03, -2.7D-01, 1.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 -0.169792 6 N py 65 0.162356 3 N px 182 0.150458 7 N py 94 -0.140390 4 C px 7 -0.135591 1 C px 215 -0.134245 9 H s 181 0.112542 7 N px 149 -0.110955 6 N py 38 -0.109822 2 O pz 61 0.109293 3 N px Vector 17 Occ=2.000000D+00 E=-6.022558D-01 MO Center= 1.2D-01, 9.9D-02, 1.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.159164 6 N px 9 0.139365 1 C pz 67 0.137538 3 N pz 225 0.128915 10 H s 94 -0.126044 4 C px 38 0.117836 2 O pz 215 -0.115728 9 H s 65 0.112176 3 N px 96 0.108728 4 C pz 148 0.107785 6 N px Vector 18 Occ=2.000000D+00 E=-5.836646D-01 MO Center= 4.3D-01, -2.3D-02, -1.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.166307 10 H s 152 0.163361 6 N px 153 0.141623 6 N py 37 -0.133987 2 O py 65 0.118575 3 N px 8 0.115297 1 C py 182 -0.114484 7 N py 224 0.111192 10 H s 148 0.110571 6 N px 154 -0.101547 6 N pz Vector 19 Occ=2.000000D+00 E=-5.442764D-01 MO Center= -3.5D-01, 1.5D-01, -4.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.233816 5 O s 124 0.215270 5 O py 39 0.190276 2 O s 93 -0.183120 4 C s 122 0.182122 5 O s 37 -0.176694 2 O py 120 0.151608 5 O py 41 -0.141598 2 O py 35 0.136641 2 O s 128 0.137078 5 O py Vector 20 Occ=2.000000D+00 E=-5.234288D-01 MO Center= -3.8D-01, 4.7D-01, -8.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.210345 2 O pz 124 0.202022 5 O py 126 0.201370 5 O s 42 0.169728 2 O pz 95 -0.162308 4 C py 122 0.161517 5 O s 120 0.143539 5 O py 34 0.141695 2 O pz 128 0.130469 5 O py 39 -0.125637 2 O s Vector 21 Occ=2.000000D+00 E=-4.869516D-01 MO Center= -3.0D-01, -9.9D-01, 2.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.250188 2 O px 40 0.206774 2 O px 32 0.169133 2 O px 37 -0.164120 2 O py 41 -0.153893 2 O py 38 0.137753 2 O pz 42 0.132754 2 O pz 96 -0.113696 4 C pz 125 -0.112741 5 O pz 33 -0.111632 2 O py Vector 22 Occ=2.000000D+00 E=-4.319459D-01 MO Center= 2.4D-01, 3.4D-01, -9.5D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.228286 5 O pz 183 -0.216529 7 N pz 129 0.193836 5 O pz 154 -0.177515 6 N pz 187 -0.175430 7 N pz 38 0.153640 2 O pz 121 0.152831 5 O pz 158 -0.149536 6 N pz 179 -0.139921 7 N pz 42 0.136717 2 O pz Vector 23 Occ=2.000000D+00 E=-4.229479D-01 MO Center= 8.9D-01, -1.6D-01, 7.7D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.269993 7 N px 180 0.253948 7 N s 185 0.230542 7 N px 184 0.215388 7 N s 177 0.189136 7 N px 123 0.141919 5 O px 182 -0.140774 7 N py 6 -0.136857 1 C s 151 -0.126376 6 N s 127 0.121085 5 O px Vector 24 Occ=2.000000D+00 E=-3.991150D-01 MO Center= -3.6D-01, 2.8D-03, 1.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.319609 3 N pz 71 0.292484 3 N pz 63 0.206392 3 N pz 154 -0.186056 6 N pz 158 -0.168889 6 N pz 38 -0.153691 2 O pz 42 -0.136683 2 O pz 125 -0.122248 5 O pz 150 -0.119330 6 N pz 129 -0.105590 5 O pz Vector 25 Occ=2.000000D+00 E=-3.570145D-01 MO Center= -1.4D-01, 1.4D+00, -1.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.348780 5 O px 127 0.317400 5 O px 119 0.236380 5 O px 184 -0.175492 7 N s 66 0.137571 3 N py 159 -0.132205 6 N s 112 0.130625 4 C dxy 181 -0.114148 7 N px 124 0.103980 5 O py 182 0.101935 7 N py Vector 26 Occ=2.000000D+00 E=-2.936512D-01 MO Center= 3.7D-01, 3.0D-01, 3.7D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.243472 6 N pz 154 0.236600 6 N pz 183 -0.224437 7 N pz 125 -0.220390 5 O pz 187 -0.217991 7 N pz 129 -0.204915 5 O pz 9 -0.179508 1 C pz 13 -0.163452 1 C pz 150 0.154216 6 N pz 121 -0.148026 5 O pz Vector 27 Occ=0.000000D+00 E=-2.524413D-02 MO Center= -2.3D+00, -1.9D+00, 5.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.396403 8 H s 188 -1.202943 7 N s 217 1.124024 9 H s 101 -0.716458 4 C s 16 0.686990 1 C py 15 0.523803 1 C px 206 0.350926 8 H s 73 0.298595 3 N px 72 -0.283404 3 N s 103 0.274125 4 C py Vector 28 Occ=0.000000D+00 E= 6.647842D-03 MO Center= 1.2D+00, 8.0D-01, -6.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 2.004378 10 H s 188 -1.454841 7 N s 207 -1.186613 8 H s 14 1.105404 1 C s 160 -1.034168 6 N px 72 -1.022985 3 N s 217 0.930475 9 H s 161 -0.833482 6 N py 226 0.716701 10 H s 101 -0.567470 4 C s Vector 29 Occ=0.000000D+00 E= 1.422461D-02 MO Center= -9.0D-01, -2.2D-01, 8.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.719438 9 H s 227 -1.592158 10 H s 73 1.560113 3 N px 14 -1.481942 1 C s 207 -1.292491 8 H s 188 1.242058 7 N s 160 1.172344 6 N px 216 0.829521 9 H s 10 -0.758280 1 C s 102 0.686726 4 C px Vector 30 Occ=0.000000D+00 E= 3.951369D-02 MO Center= -3.8D-01, -4.7D-01, 2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.282522 1 C s 16 1.961409 1 C py 17 1.456325 1 C pz 72 -1.275338 3 N s 73 -0.993085 3 N px 101 -0.935650 4 C s 104 0.914358 4 C pz 103 0.899065 4 C py 97 0.852693 4 C s 159 0.771871 6 N s Vector 31 Occ=0.000000D+00 E= 4.476100D-02 MO Center= 2.5D-01, -4.9D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.258913 1 C s 101 4.909228 4 C s 72 -2.926176 3 N s 159 -2.070862 6 N s 188 -2.034937 7 N s 10 1.858784 1 C s 227 -1.475682 10 H s 97 1.276426 4 C s 130 -1.189025 5 O s 43 -1.133965 2 O s Vector 32 Occ=0.000000D+00 E= 5.965006D-02 MO Center= 6.2D-01, 4.5D-01, -3.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.399934 1 C px 16 -2.279591 1 C py 103 -2.095092 4 C py 130 2.104893 5 O s 14 -1.891654 1 C s 72 1.726135 3 N s 217 1.645359 9 H s 101 -1.626159 4 C s 188 -1.537721 7 N s 97 -1.334815 4 C s Vector 33 Occ=0.000000D+00 E= 6.561645D-02 MO Center= -4.4D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.077879 3 N s 15 3.972757 1 C px 14 -3.182968 1 C s 102 -1.770417 4 C px 207 1.461981 8 H s 130 -1.338934 5 O s 43 1.210746 2 O s 190 1.215126 7 N py 74 -1.090331 3 N py 103 1.095703 4 C py Vector 34 Occ=0.000000D+00 E= 6.638335D-02 MO Center= -3.8D-01, -3.8D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.417737 3 N s 14 -2.659671 1 C s 15 1.970367 1 C px 130 -1.944769 5 O s 103 1.780439 4 C py 207 1.483780 8 H s 73 1.089971 3 N px 10 -1.016514 1 C s 99 0.845075 4 C py 102 -0.794723 4 C px Vector 35 Occ=0.000000D+00 E= 8.031502D-02 MO Center= -2.4D-01, 3.2D-01, -1.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.166676 1 C py 17 1.676388 1 C pz 104 -1.681355 4 C pz 72 -1.439081 3 N s 43 1.357235 2 O s 14 1.320021 1 C s 101 -1.072905 4 C s 188 -0.842409 7 N s 207 0.833420 8 H s 160 0.614887 6 N px Vector 36 Occ=0.000000D+00 E= 8.371003D-02 MO Center= -2.3D-01, 8.2D-01, -2.6D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.315869 4 C s 159 -2.640556 6 N s 188 2.185719 7 N s 16 -2.004375 1 C py 14 -1.972352 1 C s 102 1.881533 4 C px 104 1.708034 4 C pz 15 -1.292091 1 C px 206 -0.730041 8 H s 162 -0.715030 6 N pz Vector 37 Occ=0.000000D+00 E= 9.250425D-02 MO Center= -5.5D-01, -6.9D-01, 3.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.502619 1 C s 101 -4.760651 4 C s 159 4.573998 6 N s 207 -3.576443 8 H s 103 3.405722 4 C py 16 -3.319741 1 C py 43 -3.302758 2 O s 72 2.556683 3 N s 160 -2.550369 6 N px 15 -2.235830 1 C px Vector 38 Occ=0.000000D+00 E= 1.040427D-01 MO Center= -4.8D-01, 9.3D-01, 2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 7.248819 4 C px 159 -7.201374 6 N s 72 5.537967 3 N s 217 3.985758 9 H s 14 -3.218076 1 C s 15 2.963454 1 C px 227 -2.745120 10 H s 101 2.345974 4 C s 43 1.530742 2 O s 188 -1.035806 7 N s Vector 39 Occ=0.000000D+00 E= 1.141750D-01 MO Center= 4.2D-01, -1.2D-01, -3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.247752 4 C s 14 -18.318480 1 C s 188 18.154485 7 N s 159 -14.638662 6 N s 16 -10.449422 1 C py 103 -8.601626 4 C py 161 4.409759 6 N py 190 3.935943 7 N py 189 -2.346399 7 N px 15 -2.273602 1 C px Vector 40 Occ=0.000000D+00 E= 1.272427D-01 MO Center= -6.5D-01, -4.1D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.394486 4 C s 14 -7.374230 1 C s 73 -4.278298 3 N px 97 2.603580 4 C s 15 2.589050 1 C px 74 -2.533077 3 N py 103 -2.366156 4 C py 10 1.909553 1 C s 217 -1.780222 9 H s 159 -1.510572 6 N s Vector 41 Occ=0.000000D+00 E= 1.389679D-01 MO Center= 1.6D-01, -1.6D-02, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.296589 7 N s 159 -5.582480 6 N s 101 -5.173192 4 C s 14 4.861524 1 C s 161 3.574780 6 N py 190 2.521804 7 N py 74 2.217451 3 N py 73 1.634116 3 N px 217 1.338961 9 H s 10 -1.214752 1 C s Vector 42 Occ=0.000000D+00 E= 1.429866D-01 MO Center= -9.3D-01, 2.2D-01, -5.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.410683 1 C s 101 -10.076771 4 C s 16 5.205775 1 C py 103 3.974185 4 C py 217 -3.457733 9 H s 73 -3.070568 3 N px 159 2.913204 6 N s 74 2.279497 3 N py 10 2.159233 1 C s 155 -1.575026 6 N s Vector 43 Occ=0.000000D+00 E= 1.508817D-01 MO Center= 1.8D+00, 1.1D+00, 4.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 6.537345 6 N px 73 4.534472 3 N px 227 -4.264848 10 H s 72 3.994127 3 N s 226 -2.680115 10 H s 97 2.365655 4 C s 217 2.212998 9 H s 161 2.154246 6 N py 216 1.697320 9 H s 10 -1.357725 1 C s Vector 44 Occ=0.000000D+00 E= 1.773444D-01 MO Center= -1.9D-01, -6.2D-01, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.612876 4 C s 188 -7.111089 7 N s 159 4.564415 6 N s 161 -3.882242 6 N py 15 -3.462677 1 C px 190 -2.923379 7 N py 16 -2.863951 1 C py 72 -2.615982 3 N s 14 -2.253717 1 C s 206 -2.083979 8 H s Vector 45 Occ=0.000000D+00 E= 1.889123D-01 MO Center= 5.1D-01, -3.5D-01, -2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.095251 4 C s 159 -2.991721 6 N s 189 2.293277 7 N px 206 2.262660 8 H s 160 -2.178998 6 N px 43 -2.095259 2 O s 103 -2.012158 4 C py 161 1.939657 6 N py 72 -1.776359 3 N s 97 -1.658118 4 C s Vector 46 Occ=0.000000D+00 E= 1.958692D-01 MO Center= 8.3D-02, -7.2D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -4.638567 4 C s 10 4.546571 1 C s 14 3.530537 1 C s 74 3.012877 3 N py 97 -2.877580 4 C s 159 2.848414 6 N s 15 -2.605901 1 C px 102 2.192913 4 C px 72 1.862987 3 N s 207 -1.834722 8 H s Vector 47 Occ=0.000000D+00 E= 1.997660D-01 MO Center= 4.5D-01, 6.5D-02, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.555843 3 N s 97 -5.255998 4 C s 101 -4.102493 4 C s 159 3.280297 6 N s 73 2.239276 3 N px 189 2.068266 7 N px 14 -1.696210 1 C s 188 -1.654167 7 N s 75 -1.583585 3 N pz 160 -1.501723 6 N px Vector 48 Occ=0.000000D+00 E= 2.083118D-01 MO Center= -4.5D-01, -5.9D-01, 6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.273453 3 N s 101 -7.846665 4 C s 159 6.516589 6 N s 14 -5.264820 1 C s 10 -4.275156 1 C s 97 -2.772759 4 C s 207 2.425685 8 H s 15 2.378477 1 C px 216 -2.346188 9 H s 16 1.887871 1 C py Vector 49 Occ=0.000000D+00 E= 2.203001D-01 MO Center= 6.2D-01, -2.6D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.601304 1 C px 102 -3.526277 4 C px 161 3.211111 6 N py 72 -3.036465 3 N s 74 -2.909548 3 N py 159 2.655377 6 N s 191 2.246076 7 N pz 73 -1.969183 3 N px 10 -1.788590 1 C s 188 1.784661 7 N s Vector 50 Occ=0.000000D+00 E= 2.285784D-01 MO Center= 3.3D-01, -6.1D-01, 8.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.728318 1 C s 16 4.933449 1 C py 190 -4.322280 7 N py 74 4.049155 3 N py 101 -3.862827 4 C s 72 -2.946132 3 N s 160 2.498072 6 N px 10 2.391123 1 C s 15 -2.369999 1 C px 159 2.016832 6 N s Vector 51 Occ=0.000000D+00 E= 2.484200D-01 MO Center= 5.9D-02, -6.6D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.353021 6 N s 15 -3.764876 1 C px 190 -3.511640 7 N py 73 3.426517 3 N px 97 -3.398548 4 C s 188 -3.145458 7 N s 14 -2.939598 1 C s 16 -2.931490 1 C py 216 2.917307 9 H s 10 -2.495225 1 C s Vector 52 Occ=0.000000D+00 E= 2.499426D-01 MO Center= -1.4D-01, -1.3D+00, 4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.244342 1 C s 16 4.463226 1 C py 10 3.903155 1 C s 159 -3.634078 6 N s 101 -3.273725 4 C s 161 3.106794 6 N py 97 2.520642 4 C s 15 2.467852 1 C px 45 -2.387664 2 O py 73 -2.140908 3 N px Vector 53 Occ=0.000000D+00 E= 2.647108D-01 MO Center= -2.0D-01, 5.1D-01, 3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 13.325084 6 N s 73 -7.043324 3 N px 216 -5.618269 9 H s 188 -5.529776 7 N s 14 5.367217 1 C s 226 -4.922302 10 H s 10 4.314620 1 C s 97 4.029060 4 C s 160 2.703675 6 N px 217 -2.587613 9 H s Vector 54 Occ=0.000000D+00 E= 2.689848D-01 MO Center= 2.9D-01, -1.1D+00, -9.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.784294 6 N s 72 -7.332990 3 N s 206 -5.695013 8 H s 43 5.000004 2 O s 190 -4.675592 7 N py 44 -3.200680 2 O px 102 -2.612372 4 C px 188 -2.591895 7 N s 46 2.441026 2 O pz 16 2.081115 1 C py Vector 55 Occ=0.000000D+00 E= 2.729397D-01 MO Center= 6.1D-03, -5.3D-01, -9.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.990212 6 N s 188 -5.752850 7 N s 190 -5.301726 7 N py 43 -4.531349 2 O s 161 -4.005444 6 N py 72 3.782313 3 N s 45 -2.607901 2 O py 216 -2.399836 9 H s 97 2.338972 4 C s 16 2.206597 1 C py Vector 56 Occ=0.000000D+00 E= 2.855046D-01 MO Center= -1.7D-01, -3.3D-01, 2.1D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.845915 4 C s 159 -11.709050 6 N s 188 9.578947 7 N s 14 -8.682626 1 C s 72 -5.214527 3 N s 160 3.306928 6 N px 97 3.226594 4 C s 74 -3.134429 3 N py 43 2.784082 2 O s 103 -2.403219 4 C py Vector 57 Occ=0.000000D+00 E= 2.896946D-01 MO Center= -2.7D-01, 1.0D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -17.136835 7 N s 159 16.547714 6 N s 72 -10.588848 3 N s 14 9.970607 1 C s 190 -6.698750 7 N py 101 -6.626315 4 C s 16 4.558346 1 C py 216 4.398105 9 H s 10 4.219926 1 C s 161 -4.234712 6 N py Vector 58 Occ=0.000000D+00 E= 2.968628D-01 MO Center= 6.2D-01, 5.0D-02, -8.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.101214 7 N s 159 -12.512088 6 N s 161 11.541752 6 N py 190 8.274366 7 N py 102 -5.222077 4 C px 73 3.762112 3 N px 226 -3.592320 10 H s 43 -3.214970 2 O s 72 -3.176542 3 N s 216 3.169937 9 H s Vector 59 Occ=0.000000D+00 E= 3.197644D-01 MO Center= -4.1D-01, 1.5D+00, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.226010 1 C s 101 -3.585393 4 C s 159 3.107806 6 N s 104 -2.913837 4 C pz 43 -2.741768 2 O s 133 2.456000 5 O pz 17 2.394459 1 C pz 103 1.985997 4 C py 72 -1.796275 3 N s 46 -1.682492 2 O pz Vector 60 Occ=0.000000D+00 E= 3.255901D-01 MO Center= 2.7D-01, 5.4D-01, -4.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.315614 3 N s 14 -7.912886 1 C s 101 7.572761 4 C s 73 6.770429 3 N px 160 6.778405 6 N px 159 -6.296746 6 N s 161 4.454945 6 N py 226 -4.465270 10 H s 155 3.657648 6 N s 103 -3.472954 4 C py Vector 61 Occ=0.000000D+00 E= 3.389836D-01 MO Center= -4.0D-02, 1.6D+00, 2.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.906874 6 N s 188 -9.273952 7 N s 190 -4.930642 7 N py 14 -4.555716 1 C s 160 4.550243 6 N px 161 -4.197553 6 N py 102 -3.161303 4 C px 131 3.035469 5 O px 10 -2.768125 1 C s 101 2.614778 4 C s Vector 62 Occ=0.000000D+00 E= 3.422721D-01 MO Center= 5.5D-02, 8.8D-01, -3.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 32.211625 6 N s 188 -28.649161 7 N s 14 16.811841 1 C s 101 -15.597543 4 C s 103 8.436516 4 C py 190 -7.858698 7 N py 161 -6.988098 6 N py 97 -5.593611 4 C s 10 5.352083 1 C s 43 -4.898208 2 O s Vector 63 Occ=0.000000D+00 E= 3.531285D-01 MO Center= 2.4D-01, 9.1D-02, -9.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 25.488572 7 N s 101 21.895308 4 C s 159 -21.784127 6 N s 14 -19.121531 1 C s 16 -13.051761 1 C py 103 -9.588614 4 C py 190 8.632478 7 N py 160 -6.534948 6 N px 130 -5.841827 5 O s 226 4.759895 10 H s Vector 64 Occ=0.000000D+00 E= 3.743355D-01 MO Center= -3.5D-02, -5.9D-01, -2.8D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.531483 4 C s 43 -7.502322 2 O s 72 -4.707780 3 N s 14 -4.556104 1 C s 188 4.427365 7 N s 97 3.747141 4 C s 16 -3.606591 1 C py 10 3.229979 1 C s 103 -3.192353 4 C py 189 -2.943065 7 N px Vector 65 Occ=0.000000D+00 E= 3.822813D-01 MO Center= 4.6D-01, -2.6D-01, -1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -12.410607 7 N s 159 11.538413 6 N s 160 -9.311778 6 N px 43 9.167952 2 O s 72 -6.353038 3 N s 73 -4.810388 3 N px 226 4.616136 10 H s 189 4.398179 7 N px 10 4.114583 1 C s 101 -3.745326 4 C s Vector 66 Occ=0.000000D+00 E= 3.979471D-01 MO Center= -2.4D-01, 1.2D+00, -6.8D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 9.717164 5 O s 188 -9.180881 7 N s 97 -5.824810 4 C s 161 -4.819428 6 N py 74 -4.782192 3 N py 132 -3.401849 5 O py 159 3.237892 6 N s 101 -2.785744 4 C s 226 2.696616 10 H s 43 -2.236774 2 O s Vector 67 Occ=0.000000D+00 E= 4.649383D-01 MO Center= -4.5D-01, -1.9D-02, -1.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 5.347523 9 H s 72 -3.947900 3 N s 101 3.718284 4 C s 130 -3.597298 5 O s 159 -3.472557 6 N s 226 3.340444 10 H s 188 3.313052 7 N s 15 -3.083288 1 C px 12 -2.816659 1 C py 73 2.743693 3 N px Vector 68 Occ=0.000000D+00 E= 5.070935D-01 MO Center= 1.4D-03, 4.3D-01, 4.0D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.138958 6 N s 188 -13.942561 7 N s 97 -12.761561 4 C s 10 8.985852 1 C s 101 -7.296715 4 C s 190 -6.124183 7 N py 14 5.528289 1 C s 130 5.113537 5 O s 161 -4.369079 6 N py 226 -4.258954 10 H s Vector 69 Occ=0.000000D+00 E= 5.242641D-01 MO Center= -8.1D-01, -1.4D+00, 2.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.990752 6 N s 188 -5.228060 7 N s 101 -4.898984 4 C s 206 -4.778173 8 H s 14 3.794382 1 C s 216 -3.019346 9 H s 73 -2.853508 3 N px 16 2.529189 1 C py 190 -2.295307 7 N py 103 1.940885 4 C py Vector 70 Occ=0.000000D+00 E= 5.307086D-01 MO Center= -1.2D-01, -4.9D-01, 4.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.525529 6 N s 97 -6.722189 4 C s 101 -5.008800 4 C s 11 -3.840957 1 C px 184 3.316990 7 N s 14 2.763777 1 C s 190 -2.584497 7 N py 43 -2.056936 2 O s 93 1.846416 4 C s 188 -1.796437 7 N s Vector 71 Occ=0.000000D+00 E= 5.545818D-01 MO Center= -1.3D-01, -5.8D-01, 1.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 22.362584 1 C s 97 11.071878 4 C s 72 -10.524317 3 N s 14 8.747709 1 C s 188 -8.578994 7 N s 6 -5.782757 1 C s 43 -3.962492 2 O s 68 -3.879888 3 N s 159 3.882478 6 N s 101 3.174005 4 C s Vector 72 Occ=0.000000D+00 E= 5.697726D-01 MO Center= -3.2D-01, -1.6D-01, 2.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 3.236297 3 N px 97 -2.884524 4 C s 184 2.776111 7 N s 15 -2.528973 1 C px 11 -2.434790 1 C px 74 2.075013 3 N py 10 -2.044605 1 C s 161 -2.004174 6 N py 12 -1.913740 1 C py 216 1.859167 9 H s Vector 73 Occ=0.000000D+00 E= 5.967414D-01 MO Center= -3.1D-01, -5.3D-01, -1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.680620 1 C s 72 -5.750616 3 N s 14 4.833519 1 C s 97 4.761151 4 C s 68 -3.938077 3 N s 99 -3.082313 4 C py 11 -2.697815 1 C px 160 2.691839 6 N px 155 -2.475253 6 N s 184 2.485546 7 N s Vector 74 Occ=0.000000D+00 E= 6.088643D-01 MO Center= 6.9D-01, -2.9D-02, -2.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.942262 7 N s 72 7.658107 3 N s 14 -7.528373 1 C s 97 6.673032 4 C s 101 6.469418 4 C s 68 5.730517 3 N s 159 -5.333774 6 N s 226 -5.007116 10 H s 16 -4.831954 1 C py 130 -4.082182 5 O s Vector 75 Occ=0.000000D+00 E= 6.261502D-01 MO Center= 1.3D-02, -3.2D-01, -1.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.234215 4 C s 159 -11.267728 6 N s 188 9.627550 7 N s 99 -7.484998 4 C py 10 -6.595924 1 C s 72 -6.429150 3 N s 155 -5.324911 6 N s 68 -4.852855 3 N s 161 4.050178 6 N py 160 3.924245 6 N px Vector 76 Occ=0.000000D+00 E= 6.413298D-01 MO Center= -1.3D-01, 6.8D-01, -4.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.619648 6 N s 226 -4.995932 10 H s 216 4.916648 9 H s 73 4.811644 3 N px 97 -4.530764 4 C s 102 -4.123858 4 C px 101 -3.838831 4 C s 161 3.768067 6 N py 98 -2.951619 4 C px 155 2.309344 6 N s Vector 77 Occ=0.000000D+00 E= 6.650635D-01 MO Center= -1.9D-01, 6.3D-01, 1.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -5.682190 6 N s 72 5.308370 3 N s 216 -5.168708 9 H s 73 -3.643273 3 N px 102 3.604320 4 C px 68 3.503157 3 N s 226 3.465501 10 H s 10 3.316346 1 C s 97 3.116648 4 C s 161 -2.937426 6 N py Vector 78 Occ=0.000000D+00 E= 6.703800D-01 MO Center= 3.9D-01, 7.6D-02, 6.8D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.246906 4 C s 11 -4.361966 1 C px 130 -4.375094 5 O s 101 4.273848 4 C s 188 4.157741 7 N s 68 4.073242 3 N s 43 -3.834460 2 O s 99 3.636977 4 C py 93 -3.266279 4 C s 184 2.958321 7 N s Vector 79 Occ=0.000000D+00 E= 6.969721D-01 MO Center= -7.4D-01, -4.9D-01, -6.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.729571 3 N s 10 -8.623866 1 C s 14 -7.625633 1 C s 184 -4.364359 7 N s 155 -4.270526 6 N s 98 4.062382 4 C px 6 3.189546 1 C s 159 -2.981642 6 N s 73 2.531755 3 N px 188 2.260490 7 N s Vector 80 Occ=0.000000D+00 E= 7.127691D-01 MO Center= 2.0D-02, 2.6D-01, -2.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.497536 4 C s 12 -4.890290 1 C py 98 -3.926472 4 C px 159 3.128742 6 N s 160 -2.952761 6 N px 70 -2.875318 3 N py 39 -2.493312 2 O s 130 -2.462132 5 O s 43 -2.170049 2 O s 11 2.058863 1 C px Vector 81 Occ=0.000000D+00 E= 7.224972D-01 MO Center= 9.4D-02, 2.0D-01, 9.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.010222 3 N s 14 3.687154 1 C s 101 -3.677401 4 C s 12 -3.141804 1 C py 43 -3.045103 2 O s 69 2.232588 3 N px 188 -2.141432 7 N s 68 1.948870 3 N s 184 1.923312 7 N s 10 1.420379 1 C s Vector 82 Occ=0.000000D+00 E= 7.235971D-01 MO Center= -2.6D-01, -2.9D-01, 1.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.457535 4 C s 188 6.332059 7 N s 97 5.601221 4 C s 72 -5.524715 3 N s 14 -5.427446 1 C s 68 -4.732647 3 N s 73 -4.017102 3 N px 98 -3.214565 4 C px 216 -2.972792 9 H s 155 2.419417 6 N s Vector 83 Occ=0.000000D+00 E= 7.415310D-01 MO Center= -2.4D-01, 4.6D-01, -3.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.347829 4 C s 14 -6.218168 1 C s 99 5.409173 4 C py 130 -5.229264 5 O s 97 4.997072 4 C s 155 4.084509 6 N s 159 -3.877653 6 N s 12 3.093531 1 C py 103 -2.773652 4 C py 10 2.561296 1 C s Vector 84 Occ=0.000000D+00 E= 7.676371D-01 MO Center= 1.1D-01, 4.4D-01, 1.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -5.311718 6 N s 68 5.143572 3 N s 101 2.892489 4 C s 43 2.571635 2 O s 11 2.305099 1 C px 72 2.073882 3 N s 98 1.874340 4 C px 188 -1.807516 7 N s 99 1.788302 4 C py 155 1.773223 6 N s Vector 85 Occ=0.000000D+00 E= 7.864518D-01 MO Center= 3.6D-02, -7.1D-02, -2.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.475265 6 N s 155 -5.733800 6 N s 101 -5.571151 4 C s 43 -4.190007 2 O s 14 3.399760 1 C s 68 -3.141517 3 N s 11 -3.094213 1 C px 160 -2.912671 6 N px 15 -2.413829 1 C px 10 2.213996 1 C s Vector 86 Occ=0.000000D+00 E= 7.955724D-01 MO Center= 5.4D-01, -5.4D-01, 2.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.151546 6 N s 97 -4.909820 4 C s 155 -4.215141 6 N s 161 -4.057796 6 N py 43 3.838968 2 O s 12 3.724387 1 C py 99 2.919695 4 C py 226 2.879083 10 H s 160 -2.495246 6 N px 68 -2.473539 3 N s Vector 87 Occ=0.000000D+00 E= 8.183166D-01 MO Center= 1.3D-01, -1.3D-01, 2.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.941618 3 N s 72 -7.198945 3 N s 159 6.267846 6 N s 97 -6.235269 4 C s 160 -5.922721 6 N px 226 4.629294 10 H s 73 -3.170081 3 N px 161 -3.175674 6 N py 64 -3.114237 3 N s 188 -2.949257 7 N s Vector 88 Occ=0.000000D+00 E= 8.312852D-01 MO Center= -3.8D-02, 2.5D-01, 2.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.111884 7 N s 155 8.442694 6 N s 10 -7.211816 1 C s 72 6.801808 3 N s 73 5.747737 3 N px 68 -5.325362 3 N s 160 4.589757 6 N px 216 3.908336 9 H s 188 -3.413088 7 N s 98 -2.877425 4 C px Vector 89 Occ=0.000000D+00 E= 8.388848D-01 MO Center= 1.5D-01, 1.6D-01, -2.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.084652 1 C s 68 -9.267844 3 N s 97 7.993996 4 C s 184 -2.816035 7 N s 12 2.705058 1 C py 130 -2.630068 5 O s 14 2.460309 1 C s 155 -2.433429 6 N s 69 -2.133219 3 N px 161 2.101353 6 N py Vector 90 Occ=0.000000D+00 E= 8.503882D-01 MO Center= 1.2D+00, -6.1D-01, 3.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.131841 7 N s 159 17.200763 6 N s 101 -8.122417 4 C s 14 8.039829 1 C s 97 -6.677932 4 C s 160 -4.875559 6 N px 161 -4.581622 6 N py 10 4.364271 1 C s 226 2.729802 10 H s 103 2.680408 4 C py Vector 91 Occ=0.000000D+00 E= 8.669687D-01 MO Center= 8.2D-01, -2.3D-01, -1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.625966 7 N s 159 -9.487102 6 N s 101 5.744432 4 C s 14 -5.167653 1 C s 68 3.515982 3 N s 184 -2.588413 7 N s 16 -2.557369 1 C py 10 -2.483482 1 C s 43 -2.405460 2 O s 12 -2.240293 1 C py Vector 92 Occ=0.000000D+00 E= 8.908334D-01 MO Center= 3.3D-01, -3.3D-01, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.192906 6 N s 155 -11.055816 6 N s 188 -9.178671 7 N s 184 7.771787 7 N s 97 5.739221 4 C s 101 -5.577061 4 C s 14 5.492644 1 C s 190 -4.476391 7 N py 186 4.290280 7 N py 157 3.003934 6 N py Vector 93 Occ=0.000000D+00 E= 9.251053D-01 MO Center= -1.4D-01, -5.6D-01, -7.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.590784 7 N s 159 -9.725004 6 N s 184 -9.420093 7 N s 155 8.034495 6 N s 101 6.046766 4 C s 10 4.795195 1 C s 72 -4.800564 3 N s 14 -4.589885 1 C s 190 4.366241 7 N py 130 -3.809727 5 O s Vector 94 Occ=0.000000D+00 E= 9.398560D-01 MO Center= 1.6D-01, -1.6D-01, 1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.126205 7 N s 10 -8.157607 1 C s 68 6.033147 3 N s 11 -5.969086 1 C px 155 -5.531005 6 N s 185 -5.292310 7 N px 188 3.993938 7 N s 98 3.410724 4 C px 159 -2.992404 6 N s 14 2.746842 1 C s Vector 95 Occ=0.000000D+00 E= 9.595538D-01 MO Center= 6.9D-01, 6.4D-02, 1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.087701 6 N s 188 -11.486011 7 N s 190 -4.527578 7 N py 43 -4.392670 2 O s 155 -4.319643 6 N s 184 4.230207 7 N s 12 -4.158763 1 C py 130 4.176530 5 O s 99 -3.978141 4 C py 14 3.950529 1 C s Vector 96 Occ=0.000000D+00 E= 9.638720D-01 MO Center= -3.2D-02, -1.2D+00, 3.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.590957 2 O s 159 -4.767184 6 N s 12 4.580666 1 C py 184 -4.277194 7 N s 155 3.620110 6 N s 72 2.895770 3 N s 10 -2.848071 1 C s 40 2.351900 2 O px 205 2.181024 8 H s 130 -2.125393 5 O s Vector 97 Occ=0.000000D+00 E= 1.014979D+00 MO Center= -1.4D-02, 3.6D-02, -3.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.603412 7 N s 184 -5.302554 7 N s 155 5.055074 6 N s 159 -3.862430 6 N s 68 3.535145 3 N s 99 3.472483 4 C py 130 -3.122927 5 O s 97 -2.586195 4 C s 14 -2.230246 1 C s 101 2.092655 4 C s Vector 98 Occ=0.000000D+00 E= 1.031328D+00 MO Center= -1.5D-01, -1.0D-01, -6.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.018058 4 C s 155 -5.686658 6 N s 69 -5.468918 3 N px 10 5.358127 1 C s 68 -4.566113 3 N s 184 -4.400389 7 N s 99 -4.184329 4 C py 101 3.498638 4 C s 43 -3.054348 2 O s 188 2.666110 7 N s Vector 99 Occ=0.000000D+00 E= 1.056671D+00 MO Center= -1.9D-01, 3.5D-01, 4.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -6.441795 4 C py 97 6.236601 4 C s 126 4.581425 5 O s 130 3.952539 5 O s 39 3.847706 2 O s 68 -3.598242 3 N s 155 -3.464513 6 N s 93 -3.279642 4 C s 184 2.853041 7 N s 160 2.785188 6 N px Vector 100 Occ=0.000000D+00 E= 1.076184D+00 MO Center= -2.2D-02, 6.3D-01, 4.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 5.535786 3 N px 130 -5.352075 5 O s 99 4.807389 4 C py 68 4.767350 3 N s 43 -3.656834 2 O s 39 3.469126 2 O s 215 2.890125 9 H s 188 2.587823 7 N s 128 2.365025 5 O py 12 -2.280292 1 C py Vector 101 Occ=0.000000D+00 E= 1.096267D+00 MO Center= 1.7D-01, -3.0D-01, -1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.209909 6 N s 184 -4.638310 7 N s 156 -4.353294 6 N px 10 3.584562 1 C s 43 -2.727247 2 O s 225 2.702595 10 H s 97 -2.199052 4 C s 185 2.196953 7 N px 68 2.180656 3 N s 188 -2.162217 7 N s Vector 102 Occ=0.000000D+00 E= 1.108263D+00 MO Center= -5.6D-04, -2.4D-01, 1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.265022 7 N s 97 8.058504 4 C s 155 -7.161975 6 N s 68 -6.767180 3 N s 99 -5.540294 4 C py 11 -4.945554 1 C px 156 4.585142 6 N px 159 -4.019251 6 N s 188 3.874874 7 N s 72 -3.745295 3 N s Vector 103 Occ=0.000000D+00 E= 1.117689D+00 MO Center= -4.0D-01, -1.1D+00, -3.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.413414 7 N s 101 7.251226 4 C s 14 -7.132006 1 C s 43 -6.275520 2 O s 16 -6.064822 1 C py 159 -5.558397 6 N s 97 -5.275155 4 C s 68 4.904775 3 N s 10 -3.588972 1 C s 39 3.356071 2 O s Vector 104 Occ=0.000000D+00 E= 1.140751D+00 MO Center= -3.2D-01, -8.5D-01, 1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.166078 7 N s 155 -4.190689 6 N s 14 3.911677 1 C s 101 -3.908376 4 C s 11 -3.593369 1 C px 159 3.570264 6 N s 188 -2.956263 7 N s 16 2.880365 1 C py 39 -2.760730 2 O s 72 -1.847438 3 N s Vector 105 Occ=0.000000D+00 E= 1.169047D+00 MO Center= -3.0D-01, -8.0D-01, -1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.353644 1 C s 68 -6.136006 3 N s 101 4.700590 4 C s 97 4.240066 4 C s 126 -3.843244 5 O s 159 -3.300666 6 N s 14 -3.181609 1 C s 39 -2.982548 2 O s 156 2.657703 6 N px 11 -2.640910 1 C px Vector 106 Occ=0.000000D+00 E= 1.179821D+00 MO Center= -3.1D-01, 8.5D-01, -5.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.468216 4 C s 12 6.611803 1 C py 68 -6.624602 3 N s 39 6.205543 2 O s 184 -5.310417 7 N s 10 4.306095 1 C s 69 -3.780148 3 N px 156 3.198535 6 N px 130 -2.884426 5 O s 11 2.622965 1 C px Vector 107 Occ=0.000000D+00 E= 1.221195D+00 MO Center= -3.9D-01, 1.8D+00, -1.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.994504 4 C s 129 1.837541 5 O pz 68 -1.796017 3 N s 12 1.480472 1 C py 126 -1.333877 5 O s 72 -1.317170 3 N s 133 -1.310494 5 O pz 104 1.303422 4 C pz 184 -1.266111 7 N s 10 1.101179 1 C s Vector 108 Occ=0.000000D+00 E= 1.222687D+00 MO Center= -7.4D-02, 8.9D-01, 1.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.946451 7 N s 10 -6.139440 1 C s 11 -4.929619 1 C px 68 -4.345434 3 N s 97 3.988312 4 C s 99 -3.344627 4 C py 126 2.964798 5 O s 159 -2.744024 6 N s 12 -2.504523 1 C py 72 2.302017 3 N s Vector 109 Occ=0.000000D+00 E= 1.245080D+00 MO Center= -7.4D-02, 5.2D-01, 9.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.947337 1 C s 188 -6.604264 7 N s 97 -5.287961 4 C s 159 4.541789 6 N s 184 -3.839985 7 N s 14 3.364815 1 C s 70 2.531019 3 N py 126 2.296890 5 O s 161 -1.995342 6 N py 39 -1.957454 2 O s Vector 110 Occ=0.000000D+00 E= 1.274926D+00 MO Center= -2.0D-01, 3.6D-01, -2.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.771283 7 N s 11 -6.867972 1 C px 155 -4.381450 6 N s 39 -3.801532 2 O s 97 3.213424 4 C s 70 3.155473 3 N py 10 -2.843798 1 C s 98 2.672429 4 C px 68 -2.372927 3 N s 188 2.302254 7 N s Vector 111 Occ=0.000000D+00 E= 1.298298D+00 MO Center= -3.4D-01, -1.9D-03, -1.7D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.770892 4 C s 10 -6.945376 1 C s 126 -6.533166 5 O s 159 -6.421332 6 N s 39 5.380829 2 O s 70 -5.372395 3 N py 188 5.368681 7 N s 184 -5.145057 7 N s 11 4.896369 1 C px 155 4.750053 6 N s Vector 112 Occ=0.000000D+00 E= 1.312790D+00 MO Center= -1.3D-02, -3.8D-01, 2.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -9.232927 4 C s 12 8.761550 1 C py 39 7.641312 2 O s 10 4.178361 1 C s 157 3.726653 6 N py 68 -3.533783 3 N s 70 3.488535 3 N py 126 -3.033692 5 O s 99 2.918655 4 C py 41 2.655251 2 O py Vector 113 Occ=0.000000D+00 E= 1.348035D+00 MO Center= 4.8D-01, -1.3D-01, 1.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.105787 6 N s 184 9.676604 7 N s 10 7.808168 1 C s 157 7.307340 6 N py 188 -6.851007 7 N s 97 -6.195488 4 C s 126 5.535446 5 O s 12 -5.077499 1 C py 99 -3.932319 4 C py 186 3.793128 7 N py Vector 114 Occ=0.000000D+00 E= 1.360927D+00 MO Center= -6.4D-02, -3.5D-01, 3.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.837555 7 N s 99 -3.838656 4 C py 126 3.619546 5 O s 157 3.360648 6 N py 68 -3.123747 3 N s 155 -3.127627 6 N s 39 -3.031722 2 O s 10 1.814027 1 C s 159 1.795625 6 N s 216 -1.801727 9 H s Vector 115 Occ=0.000000D+00 E= 1.394042D+00 MO Center= -4.5D-01, -7.3D-01, 2.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.076901 1 C s 39 5.615093 2 O s 12 5.569648 1 C py 68 -4.826147 3 N s 126 -3.584771 5 O s 159 3.455072 6 N s 72 -3.258439 3 N s 188 -3.241467 7 N s 70 3.075705 3 N py 97 -3.001230 4 C s Vector 116 Occ=0.000000D+00 E= 1.411268D+00 MO Center= -2.3D-01, 1.6D-01, 2.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.063194 4 C s 99 8.301406 4 C py 126 -7.321493 5 O s 68 6.776525 3 N s 10 6.731561 1 C s 155 4.484292 6 N s 159 -4.466822 6 N s 184 -4.319549 7 N s 130 -4.261279 5 O s 101 3.761504 4 C s Vector 117 Occ=0.000000D+00 E= 1.438383D+00 MO Center= -1.7D-01, 3.2D-01, -5.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.928978 4 C s 10 6.408700 1 C s 99 5.755765 4 C py 126 -5.677770 5 O s 155 4.476935 6 N s 226 -4.259278 10 H s 216 4.019008 9 H s 130 -3.627980 5 O s 69 3.514464 3 N px 184 -3.443860 7 N s Vector 118 Occ=0.000000D+00 E= 1.474610D+00 MO Center= -2.3D-01, -1.3D-01, 2.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.957691 5 O s 99 8.406027 4 C py 155 8.385465 6 N s 98 -6.840812 4 C px 159 6.119351 6 N s 156 -5.904854 6 N px 184 -3.713951 7 N s 130 -3.438758 5 O s 97 -3.256267 4 C s 10 -2.809735 1 C s Vector 119 Occ=0.000000D+00 E= 1.486293D+00 MO Center= -1.6D-01, -1.0D-01, -1.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.598643 1 C s 99 4.755044 4 C py 68 4.519282 3 N s 126 -4.073202 5 O s 188 -3.224999 7 N s 6 -2.357661 1 C s 24 -2.227454 1 C dxx 161 -2.217354 6 N py 72 2.090901 3 N s 130 -2.075329 5 O s Vector 120 Occ=0.000000D+00 E= 1.518682D+00 MO Center= 2.4D-01, 5.7D-01, -5.1D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.574079 4 C s 184 6.649078 7 N s 126 6.127106 5 O s 72 -4.783549 3 N s 99 -4.563260 4 C py 93 -4.260054 4 C s 157 4.140015 6 N py 114 -3.780056 4 C dyy 12 -3.292546 1 C py 101 3.129380 4 C s Vector 121 Occ=0.000000D+00 E= 1.540567D+00 MO Center= -1.3D-01, -4.9D-01, 5.2D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 13.987389 1 C s 97 7.389401 4 C s 68 -6.859635 3 N s 14 5.984671 1 C s 72 -5.835717 3 N s 6 -5.251198 1 C s 24 -5.232746 1 C dxx 70 -4.745627 3 N py 69 -4.459852 3 N px 39 3.973207 2 O s Vector 122 Occ=0.000000D+00 E= 1.553901D+00 MO Center= -4.2D-02, 9.3D-01, 3.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.788166 4 C s 10 7.138699 1 C s 72 -6.911956 3 N s 101 5.406272 4 C s 126 5.298829 5 O s 159 -5.229514 6 N s 93 -5.026562 4 C s 68 -4.968941 3 N s 111 -4.624032 4 C dxx 70 4.587960 3 N py Vector 123 Occ=0.000000D+00 E= 1.579594D+00 MO Center= -1.3D-01, 2.1D-01, -2.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.786181 4 C s 68 -7.281113 3 N s 99 -6.653902 4 C py 126 6.017143 5 O s 69 -5.755170 3 N px 188 5.476262 7 N s 159 -5.306867 6 N s 101 4.271708 4 C s 93 -4.105722 4 C s 155 -3.397435 6 N s Vector 124 Occ=0.000000D+00 E= 1.606905D+00 MO Center= 2.5D-01, 3.1D-01, 3.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.128551 4 C s 155 -9.687017 6 N s 99 -8.600511 4 C py 156 8.483478 6 N px 159 -6.913488 6 N s 188 6.651865 7 N s 126 6.318509 5 O s 225 -5.339782 10 H s 68 -5.195616 3 N s 98 5.157495 4 C px Vector 125 Occ=0.000000D+00 E= 1.653027D+00 MO Center= 7.1D-02, 1.2D-01, 3.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.388313 3 N s 155 -5.966417 6 N s 184 -4.632822 7 N s 69 4.416004 3 N px 156 3.476956 6 N px 215 2.929506 9 H s 11 2.907225 1 C px 64 -2.455615 3 N s 98 2.223592 4 C px 126 -1.861801 5 O s Vector 126 Occ=0.000000D+00 E= 1.661340D+00 MO Center= 2.2D-01, 2.4D-02, 3.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.076462 7 N s 39 2.635086 2 O s 26 -2.121094 1 C dxz 200 -1.792506 7 N dxz 68 1.504681 3 N s 157 1.147710 6 N py 206 -1.066058 8 H s 11 -1.004653 1 C px 187 0.932264 7 N pz 205 -0.839186 8 H s Vector 127 Occ=0.000000D+00 E= 1.728010D+00 MO Center= 4.3D-01, 3.9D-01, 1.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.946623 7 N s 39 -2.424462 2 O s 155 2.083788 6 N s 11 -1.864239 1 C px 12 -1.789576 1 C py 156 -1.629333 6 N px 202 1.463458 7 N dyz 70 1.428746 3 N py 93 -1.392684 4 C s 173 1.326560 6 N dyz Vector 128 Occ=0.000000D+00 E= 1.735673D+00 MO Center= -1.1D-01, 8.6D-01, 2.9D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.284406 3 N s 12 -5.906713 1 C py 69 5.802681 3 N px 10 -4.457500 1 C s 97 -4.066899 4 C s 72 3.777857 3 N s 184 3.700651 7 N s 156 -3.320743 6 N px 155 3.212524 6 N s 39 -3.040180 2 O s Vector 129 Occ=0.000000D+00 E= 1.812699D+00 MO Center= 1.9D-01, -2.7D-02, 1.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.958549 3 N s 97 -7.987557 4 C s 184 4.375986 7 N s 10 -3.160424 1 C s 155 3.161418 6 N s 157 2.565014 6 N py 69 2.472509 3 N px 99 2.331247 4 C py 159 2.324603 6 N s 98 -1.940070 4 C px Vector 130 Occ=0.000000D+00 E= 1.852234D+00 MO Center= 2.8D-02, -8.1D-01, 1.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.794528 1 C s 155 -2.695443 6 N s 12 2.656215 1 C py 97 2.571006 4 C s 70 2.218776 3 N py 185 2.079619 7 N px 188 -1.842940 7 N s 68 -1.759881 3 N s 184 -1.760036 7 N s 98 1.637334 4 C px Vector 131 Occ=0.000000D+00 E= 1.871151D+00 MO Center= -4.8D-02, -5.6D-02, 1.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.621297 7 N s 10 -7.933399 1 C s 159 -5.128462 6 N s 14 -4.946692 1 C s 11 -4.653214 1 C px 101 4.646875 4 C s 185 -4.116143 7 N px 188 3.985418 7 N s 68 3.831461 3 N s 70 3.817985 3 N py Vector 132 Occ=0.000000D+00 E= 1.932140D+00 MO Center= 2.7D-01, -3.0D-01, 1.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.595328 7 N s 155 -9.075582 6 N s 68 -7.366770 3 N s 157 5.270320 6 N py 186 5.105990 7 N py 159 4.574465 6 N s 97 4.263372 4 C s 188 -4.084202 7 N s 99 -3.693067 4 C py 10 -3.292853 1 C s Vector 133 Occ=0.000000D+00 E= 1.965617D+00 MO Center= 2.5D-01, 2.8D-01, 4.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.269833 7 N s 68 8.329289 3 N s 12 -3.576625 1 C py 186 2.828959 7 N py 188 -2.421453 7 N s 157 2.260607 6 N py 180 -1.955733 7 N s 27 -1.925230 1 C dyy 10 -1.892190 1 C s 126 1.854581 5 O s Vector 134 Occ=0.000000D+00 E= 1.981117D+00 MO Center= -6.8D-03, 2.4D-01, -4.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.154649 3 N s 155 7.138775 6 N s 184 2.941264 7 N s 27 -2.532949 1 C dyy 12 -2.370219 1 C py 159 -2.361914 6 N s 87 -2.069228 3 N dzz 215 -1.804521 9 H s 114 -1.767145 4 C dyy 39 1.711663 2 O s Vector 135 Occ=0.000000D+00 E= 2.007085D+00 MO Center= 2.0D-01, -2.9D-01, 3.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.696756 7 N s 68 -4.956383 3 N s 11 -4.113377 1 C px 185 -3.890262 7 N px 159 -3.856820 6 N s 155 -3.801781 6 N s 156 3.412650 6 N px 98 2.720754 4 C px 188 2.705960 7 N s 97 2.448084 4 C s Vector 136 Occ=0.000000D+00 E= 2.027901D+00 MO Center= 4.1D-01, 2.7D-01, 9.9D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.214436 6 N s 68 -11.392911 3 N s 159 -11.444117 6 N s 184 -6.576969 7 N s 188 6.476956 7 N s 101 4.334238 4 C s 72 4.152783 3 N s 225 -4.161554 10 H s 14 -3.883489 1 C s 160 3.861012 6 N px Vector 137 Occ=0.000000D+00 E= 2.054941D+00 MO Center= -6.6D-02, -9.2D-01, -3.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.011892 7 N s 155 -7.240578 6 N s 11 -4.520627 1 C px 185 -3.651237 7 N px 97 2.714495 4 C s 68 -2.419695 3 N s 98 1.978489 4 C px 156 1.921177 6 N px 28 1.878219 1 C dyz 24 -1.756806 1 C dxx Vector 138 Occ=0.000000D+00 E= 2.144109D+00 MO Center= 1.6D-01, -6.5D-02, -2.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 5.019873 9 H s 184 4.502714 7 N s 225 4.076012 10 H s 99 3.599600 4 C py 82 -3.545958 3 N dxx 10 -3.187649 1 C s 126 -3.118686 5 O s 114 2.938080 4 C dyy 39 -2.893454 2 O s 27 2.518856 1 C dyy Vector 139 Occ=0.000000D+00 E= 2.151655D+00 MO Center= 3.8D-01, 2.8D-01, 3.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.082851 6 N s 188 -5.542703 7 N s 114 4.866795 4 C dyy 225 3.732723 10 H s 215 3.647734 9 H s 126 -3.210534 5 O s 186 3.067072 7 N py 12 -2.892992 1 C py 172 -2.477512 6 N dyy 72 2.435247 3 N s Vector 140 Occ=0.000000D+00 E= 2.190037D+00 MO Center= -2.1D-01, -1.1D+00, -8.2D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.554096 2 O s 205 -5.892368 8 H s 68 5.513949 3 N s 188 3.755062 7 N s 25 -3.502769 1 C dxy 40 -3.463714 2 O px 184 -3.396306 7 N s 43 -2.389280 2 O s 64 -2.312698 3 N s 114 2.144664 4 C dyy Vector 141 Occ=0.000000D+00 E= 2.227291D+00 MO Center= 2.0D-01, -1.5D-01, -5.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.472884 7 N s 188 -8.767106 7 N s 155 -6.818074 6 N s 159 5.877527 6 N s 68 -5.349682 3 N s 101 -3.528208 4 C s 25 3.030855 1 C dxy 72 2.903655 3 N s 14 2.874554 1 C s 180 -2.624867 7 N s Vector 142 Occ=0.000000D+00 E= 2.240527D+00 MO Center= -1.9D-01, 3.6D-01, 8.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 3.712769 8 H s 188 3.646256 7 N s 159 -3.237076 6 N s 39 -2.829852 2 O s 184 -2.629386 7 N s 155 2.567805 6 N s 115 2.202542 4 C dyz 40 1.743613 2 O px 101 1.681138 4 C s 144 1.587678 5 O dyz Vector 143 Occ=0.000000D+00 E= 2.257734D+00 MO Center= 3.3D-01, -3.9D-01, -2.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.172123 7 N s 184 -5.833697 7 N s 39 -3.905959 2 O s 215 3.757447 9 H s 14 -3.671338 1 C s 12 -3.559669 1 C py 43 -2.667323 2 O s 201 2.543131 7 N dyy 16 -2.344499 1 C py 203 2.219546 7 N dzz Vector 144 Occ=0.000000D+00 E= 2.286916D+00 MO Center= 4.6D-03, -6.4D-01, -3.1D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.965560 6 N s 27 2.807947 1 C dyy 114 -2.753910 4 C dyy 184 2.752008 7 N s 225 -2.700194 10 H s 215 2.599460 9 H s 24 -2.394767 1 C dxx 70 -2.267519 3 N py 205 -2.104899 8 H s 159 -2.058681 6 N s Vector 145 Occ=0.000000D+00 E= 2.382929D+00 MO Center= 3.1D-01, 4.5D-01, 3.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.014240 6 N s 225 -5.271235 10 H s 188 -5.171806 7 N s 155 -4.823860 6 N s 72 -4.062900 3 N s 169 3.954612 6 N dxx 112 3.837837 4 C dxy 215 3.729066 9 H s 39 -3.666881 2 O s 151 3.585238 6 N s Vector 146 Occ=0.000000D+00 E= 2.532759D+00 MO Center= -1.6D-01, -1.1D+00, 2.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.026413 2 O s 12 4.970542 1 C py 41 4.262169 2 O py 225 -3.969276 10 H s 27 -2.939319 1 C dyy 6 -2.801750 1 C s 11 2.621775 1 C px 157 2.604480 6 N py 24 -2.390209 1 C dxx 156 2.329634 6 N px Vector 147 Occ=0.000000D+00 E= 2.595817D+00 MO Center= -3.3D-01, -1.1D+00, 1.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.473712 1 C dxy 205 -3.037147 8 H s 159 -2.159071 6 N s 99 -1.840533 4 C py 68 1.783920 3 N s 188 1.650679 7 N s 215 1.645038 9 H s 69 1.631805 3 N px 126 1.533260 5 O s 10 -1.466657 1 C s Vector 148 Occ=0.000000D+00 E= 2.669739D+00 MO Center= -1.3D-01, 1.4D+00, 4.1D-04, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.773392 4 C dxy 159 -2.657124 6 N s 155 2.309810 6 N s 188 2.186178 7 N s 14 -1.911380 1 C s 25 1.622362 1 C dxy 141 1.628081 5 O dxy 101 1.586750 4 C s 172 -1.589702 6 N dyy 127 -1.469594 5 O px Vector 149 Occ=0.000000D+00 E= 2.704606D+00 MO Center= -4.8D-01, 9.6D-01, 2.9D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.405069 5 O s 99 -6.247511 4 C py 128 -5.486778 5 O py 39 -4.956436 2 O s 12 -4.817079 1 C py 93 -3.935565 4 C s 114 -3.596566 4 C dyy 97 -3.308441 4 C s 155 -3.217558 6 N s 14 -3.070259 1 C s Vector 150 Occ=0.000000D+00 E= 2.756755D+00 MO Center= -4.9D-01, -1.1D+00, 8.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.518674 5 O s 184 6.571670 7 N s 39 -4.269155 2 O s 99 -4.032937 4 C py 155 -3.468255 6 N s 10 -3.398792 1 C s 128 -3.096322 5 O py 93 -2.897692 4 C s 25 -2.651424 1 C dxy 11 -2.577621 1 C px Vector 151 Occ=0.000000D+00 E= 2.898905D+00 MO Center= -6.7D-02, 2.7D-01, 6.1D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.446418 4 C pz 69 1.272026 3 N px 9 1.172180 1 C pz 92 -1.014376 4 C pz 73 0.990217 3 N px 215 0.973465 9 H s 216 0.874549 9 H s 5 -0.824529 1 C pz 10 -0.795407 1 C s 100 -0.761439 4 C pz Vector 152 Occ=0.000000D+00 E= 2.931049D+00 MO Center= -1.0D-01, -2.2D-01, -5.6D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.080763 7 N s 9 -1.463299 1 C pz 11 -1.314067 1 C px 96 1.236248 4 C pz 39 -1.192559 2 O s 5 0.984182 1 C pz 10 -0.938614 1 C s 126 0.847589 5 O s 92 -0.820888 4 C pz 43 0.752094 2 O s Vector 153 Occ=0.000000D+00 E= 3.063613D+00 MO Center= -3.6D-01, 2.7D-01, -9.5D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.378417 9 H s 225 -4.135186 10 H s 69 4.039174 3 N px 156 3.591962 6 N px 159 -3.528468 6 N s 188 2.788445 7 N s 184 2.588954 7 N s 39 2.179219 2 O s 72 1.858091 3 N s 27 -1.842544 1 C dyy Vector 154 Occ=0.000000D+00 E= 3.175839D+00 MO Center= -1.5D-01, 3.6D-02, -4.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.878156 2 O s 126 5.879723 5 O s 184 -3.193799 7 N s 43 -3.042551 2 O s 130 -2.065478 5 O s 159 1.873932 6 N s 225 1.724558 10 H s 53 -1.679521 2 O dxx 58 -1.623509 2 O dzz 10 1.548588 1 C s Vector 155 Occ=0.000000D+00 E= 3.234134D+00 MO Center= -2.7D-01, 1.5D+00, -2.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.538535 5 O s 184 6.101897 7 N s 99 -5.601831 4 C py 39 -5.527929 2 O s 155 -5.015869 6 N s 157 2.940423 6 N py 145 -2.740743 5 O dzz 143 -2.726235 5 O dyy 140 -2.594540 5 O dxx 122 -2.490838 5 O s Vector 156 Occ=0.000000D+00 E= 3.259168D+00 MO Center= -1.7D-01, -5.4D-01, -3.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.922062 2 O s 159 -2.973137 6 N s 69 -2.848821 3 N px 114 2.651183 4 C dyy 12 2.559487 1 C py 156 2.535968 6 N px 112 -2.456387 4 C dxy 225 -2.320529 10 H s 72 -2.256575 3 N s 188 2.226537 7 N s Vector 157 Occ=0.000000D+00 E= 3.279644D+00 MO Center= -4.4D-02, 2.6D-01, -1.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.086512 1 C s 184 -2.093628 7 N s 107 1.301728 4 C dxz 39 -1.101766 2 O s 11 1.089157 1 C px 20 -1.065949 1 C dxz 159 1.066021 6 N s 188 -1.004284 7 N s 113 -0.862136 4 C dxz 156 -0.802767 6 N px Vector 158 Occ=0.000000D+00 E= 3.307936D+00 MO Center= -1.4D-01, 1.6D-02, 6.1D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.661420 2 O s 184 1.507142 7 N s 188 1.345950 7 N s 68 -1.233301 3 N s 97 1.190022 4 C s 22 1.112399 1 C dyz 11 -1.073109 1 C px 43 -1.078293 2 O s 107 0.975213 4 C dxz 155 -0.907417 6 N s Vector 159 Occ=0.000000D+00 E= 3.365684D+00 MO Center= -1.3D-01, -2.1D-01, 9.8D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.843168 2 O s 10 -1.559442 1 C s 97 1.159763 4 C s 20 1.133699 1 C dxz 26 -1.106075 1 C dxz 205 -1.107134 8 H s 215 -1.013107 9 H s 126 0.928072 5 O s 216 -0.898420 9 H s 22 -0.852157 1 C dyz Vector 160 Occ=0.000000D+00 E= 3.384690D+00 MO Center= -3.2D-01, 1.6D-01, 1.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.848562 4 C s 10 -3.364289 1 C s 68 -2.349566 3 N s 155 -2.302404 6 N s 99 -2.239478 4 C py 184 2.015444 7 N s 95 1.497520 4 C py 11 -1.363061 1 C px 130 1.361253 5 O s 74 -1.336125 3 N py Vector 161 Occ=0.000000D+00 E= 3.408013D+00 MO Center= -8.1D-02, -5.4D-02, -7.0D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.704614 3 N s 97 -4.171641 4 C s 10 -3.980088 1 C s 39 -2.323832 2 O s 12 -2.274221 1 C py 69 2.132891 3 N px 155 1.808316 6 N s 156 -1.785664 6 N px 159 1.774222 6 N s 225 1.734022 10 H s Vector 162 Occ=0.000000D+00 E= 3.441207D+00 MO Center= -6.3D-02, 1.7D-01, -1.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.474373 6 N s 184 -3.637069 7 N s 68 2.703632 3 N s 126 -2.382863 5 O s 25 2.320826 1 C dxy 98 -2.271328 4 C px 99 2.252926 4 C py 156 -2.202270 6 N px 97 -2.015709 4 C s 11 1.954230 1 C px Vector 163 Occ=0.000000D+00 E= 3.471983D+00 MO Center= -8.3D-02, 2.1D-01, 2.4D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.778156 7 N s 155 -2.396288 6 N s 126 2.348362 5 O s 10 -2.036573 1 C s 68 1.891884 3 N s 12 -1.839789 1 C py 98 1.770791 4 C px 112 -1.481110 4 C dxy 39 -1.468468 2 O s 69 1.259770 3 N px Vector 164 Occ=0.000000D+00 E= 3.540779D+00 MO Center= -1.6D-01, 2.6D-01, -5.5D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.528472 3 N s 69 2.211464 3 N px 99 2.145747 4 C py 94 2.086883 4 C px 112 -2.001879 4 C dxy 25 1.896910 1 C dxy 98 1.754642 4 C px 27 -1.613517 1 C dyy 39 1.573518 2 O s 97 -1.495115 4 C s Vector 165 Occ=0.000000D+00 E= 3.558418D+00 MO Center= 1.4D-01, -8.0D-02, 3.0D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.451865 1 C s 69 -2.920119 3 N px 72 -2.818061 3 N s 68 -2.749901 3 N s 159 2.634559 6 N s 70 2.264585 3 N py 155 -2.246929 6 N s 215 -2.099682 9 H s 126 1.911687 5 O s 25 -1.865717 1 C dxy Vector 166 Occ=0.000000D+00 E= 3.583495D+00 MO Center= -1.5D-01, 1.6D-01, 1.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.354485 4 C s 155 -2.861430 6 N s 10 -2.790903 1 C s 70 -2.705428 3 N py 99 -2.455540 4 C py 39 -2.149409 2 O s 215 -2.144569 9 H s 126 2.068147 5 O s 188 1.929379 7 N s 112 1.905517 4 C dxy Vector 167 Occ=0.000000D+00 E= 3.655629D+00 MO Center= 8.3D-02, -8.0D-01, 1.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.881615 7 N s 39 -5.230604 2 O s 155 -3.834343 6 N s 159 -3.752656 6 N s 126 3.433949 5 O s 188 3.424411 7 N s 185 -2.862467 7 N px 7 -2.543881 1 C px 41 -2.519384 2 O py 101 2.487436 4 C s Vector 168 Occ=0.000000D+00 E= 3.674614D+00 MO Center= 1.1D-01, 3.8D-01, -9.6D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -2.772533 5 O s 10 2.635715 1 C s 215 -1.710989 9 H s 95 1.534115 4 C py 188 -1.447326 7 N s 184 -1.407354 7 N s 72 -1.327968 3 N s 159 1.299961 6 N s 114 1.288152 4 C dyy 69 -1.216000 3 N px Vector 169 Occ=0.000000D+00 E= 3.691739D+00 MO Center= 3.0D-01, 9.0D-02, -9.6D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.747426 1 C s 39 -2.586039 2 O s 97 1.722875 4 C s 68 1.682336 3 N s 126 -1.654595 5 O s 8 -1.585565 1 C py 112 -1.531262 4 C dxy 95 1.125503 4 C py 24 -1.105063 1 C dxx 6 -1.048700 1 C s Vector 170 Occ=0.000000D+00 E= 3.768538D+00 MO Center= -1.5D-01, -2.9D-02, 9.4D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.654173 4 C s 10 2.430578 1 C s 68 -2.085710 3 N s 155 -1.868603 6 N s 99 -1.827750 4 C py 126 1.810509 5 O s 156 1.818946 6 N px 225 -1.366786 10 H s 159 -1.310042 6 N s 69 -1.111237 3 N px Vector 171 Occ=0.000000D+00 E= 3.796018D+00 MO Center= -9.9D-01, -1.9D+00, 3.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.174777 5 O s 159 -2.005072 6 N s 12 -1.785537 1 C py 155 -1.763429 6 N s 184 1.720302 7 N s 188 1.671678 7 N s 10 -1.543828 1 C s 39 -1.348114 2 O s 99 -1.294871 4 C py 25 1.285477 1 C dxy Vector 172 Occ=0.000000D+00 E= 3.851021D+00 MO Center= -4.4D-01, -1.4D-01, 2.6D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.450295 3 N s 99 3.554837 4 C py 69 3.199133 3 N px 10 -3.016993 1 C s 97 -3.024224 4 C s 126 -3.023374 5 O s 155 2.931644 6 N s 72 2.753048 3 N s 12 -2.584722 1 C py 156 -2.006451 6 N px Vector 173 Occ=0.000000D+00 E= 3.910241D+00 MO Center= 2.9D-01, 6.9D-01, -6.0D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.494787 4 C s 184 2.930614 7 N s 112 -2.289347 4 C dxy 226 -2.014552 10 H s 188 1.891400 7 N s 157 1.880489 6 N py 93 -1.801361 4 C s 111 -1.636549 4 C dxx 160 1.642000 6 N px 70 1.448413 3 N py Vector 174 Occ=0.000000D+00 E= 3.950085D+00 MO Center= 9.9D-01, -1.9D-01, 4.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.991650 7 N s 183 -1.102104 7 N pz 155 -1.081000 6 N s 39 -1.061549 2 O s 188 1.056773 7 N s 11 -0.978886 1 C px 179 0.881588 7 N pz 97 0.840143 4 C s 68 -0.781030 3 N s 101 0.776559 4 C s Vector 175 Occ=0.000000D+00 E= 3.996054D+00 MO Center= -5.5D-01, -1.0D+00, 1.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.179864 3 N s 155 3.663292 6 N s 99 3.382639 4 C py 184 -3.366942 7 N s 126 -2.755987 5 O s 97 -2.611733 4 C s 69 2.465682 3 N px 11 2.024052 1 C px 188 -1.723262 7 N s 72 1.623053 3 N s Vector 176 Occ=0.000000D+00 E= 4.057923D+00 MO Center= -2.7D-01, -3.1D-02, -6.3D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.032594 3 N s 25 1.688052 1 C dxy 39 -1.626918 2 O s 69 1.477680 3 N px 216 1.307184 9 H s 12 -1.257348 1 C py 73 1.156614 3 N px 226 -1.146120 10 H s 72 1.035141 3 N s 160 0.767105 6 N px Vector 177 Occ=0.000000D+00 E= 4.078279D+00 MO Center= -3.0D-01, -5.3D-02, -8.2D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.210178 1 C s 25 1.512725 1 C dxy 97 1.462260 4 C s 215 -1.306167 9 H s 72 -1.261353 3 N s 70 -1.243449 3 N py 39 -1.095487 2 O s 69 -1.047542 3 N px 67 -0.987031 3 N pz 99 -0.968284 4 C py Vector 178 Occ=0.000000D+00 E= 4.101087D+00 MO Center= 8.2D-01, 4.7D-02, 2.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.379942 1 C dxy 39 -1.284519 2 O s 157 1.072732 6 N py 184 1.017346 7 N s 154 -0.988787 6 N pz 158 0.884599 6 N pz 27 0.787375 1 C dyy 159 0.786234 6 N s 183 0.785313 7 N pz 150 0.756272 6 N pz Vector 179 Occ=0.000000D+00 E= 4.142519D+00 MO Center= 1.5D-01, 3.0D-01, -2.7D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.411689 3 N s 98 -2.655757 4 C px 155 2.499906 6 N s 12 -2.322499 1 C py 157 2.086912 6 N py 159 2.074537 6 N s 126 -2.049269 5 O s 156 -2.024916 6 N px 99 1.889742 4 C py 69 1.859132 3 N px Vector 180 Occ=0.000000D+00 E= 4.181544D+00 MO Center= -7.1D-01, -1.5D+00, 1.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -2.840070 4 C s 72 2.619846 3 N s 184 -1.788078 7 N s 101 -1.557894 4 C s 206 1.458756 8 H s 225 1.331638 10 H s 99 1.302320 4 C py 39 -1.260463 2 O s 68 1.264540 3 N s 111 1.202469 4 C dxx Vector 181 Occ=0.000000D+00 E= 4.233524D+00 MO Center= -1.1D+00, -4.6D-01, 8.4D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.668371 1 C s 27 1.955701 1 C dyy 70 1.859030 3 N py 184 -1.770865 7 N s 99 1.631317 4 C py 126 -1.593551 5 O s 12 1.582338 1 C py 159 1.507348 6 N s 83 1.458434 3 N dxy 157 -1.443548 6 N py Vector 182 Occ=0.000000D+00 E= 4.242431D+00 MO Center= 5.1D-01, -3.3D-02, 3.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.370045 6 N s 68 4.302593 3 N s 99 2.691369 4 C py 156 -2.631807 6 N px 114 -2.530916 4 C dyy 69 2.058832 3 N px 226 1.970109 10 H s 93 -1.877241 4 C s 95 1.803346 4 C py 12 -1.627715 1 C py Vector 183 Occ=0.000000D+00 E= 4.311153D+00 MO Center= 5.5D-01, 6.3D-01, -1.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.439263 4 C s 68 -4.843477 3 N s 156 3.439460 6 N px 69 -3.358541 3 N px 155 -2.839239 6 N s 99 -2.530309 4 C py 114 2.492188 4 C dyy 112 -2.194119 4 C dxy 10 2.052177 1 C s 184 -1.610463 7 N s Vector 184 Occ=0.000000D+00 E= 4.870578D+00 MO Center= 2.3D-01, 5.3D-02, 1.8D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.481622 7 N s 80 1.300815 3 N dyz 167 1.036718 6 N dyz 86 -0.887065 3 N dyz 11 -0.850410 1 C px 173 -0.847693 6 N dyz 196 0.789616 7 N dyz 202 -0.713289 7 N dyz 70 0.671430 3 N py 97 0.573282 4 C s Vector 185 Occ=0.000000D+00 E= 4.906170D+00 MO Center= 1.1D+00, -4.5D-02, 2.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.212877 6 N dxz 6 1.200987 1 C s 184 -1.149134 7 N s 10 -1.124957 1 C s 24 0.962766 1 C dxx 97 -0.951083 4 C s 194 0.954943 7 N dxz 171 -0.872501 6 N dxz 68 0.852322 3 N s 196 0.838329 7 N dyz Vector 186 Occ=0.000000D+00 E= 4.914685D+00 MO Center= 8.9D-01, -3.4D-01, 1.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.173988 1 C s 184 -3.154955 7 N s 24 2.352331 1 C dxx 27 2.187102 1 C dyy 181 1.890393 7 N px 185 1.882547 7 N px 10 -1.672691 1 C s 198 -1.572388 7 N dxx 43 1.517106 2 O s 7 1.476171 1 C px Vector 187 Occ=0.000000D+00 E= 4.951341D+00 MO Center= 2.8D-01, -1.8D-01, 1.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.989535 1 C s 97 -2.382436 4 C s 184 -2.339867 7 N s 155 1.736126 6 N s 93 1.448878 4 C s 66 -1.292691 3 N py 83 -1.225129 3 N dxy 95 -1.169403 4 C py 6 -1.046832 1 C s 196 0.921502 7 N dyz Vector 188 Occ=0.000000D+00 E= 4.960609D+00 MO Center= 8.5D-01, -4.5D-01, 1.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.716242 1 C s 97 -1.673168 4 C s 155 1.421872 6 N s 184 -1.344810 7 N s 196 -1.208577 7 N dyz 194 1.130803 7 N dxz 200 -0.836594 7 N dxz 202 0.823780 7 N dyz 6 -0.766722 1 C s 93 0.722343 4 C s Vector 189 Occ=0.000000D+00 E= 5.001837D+00 MO Center= 2.5D-01, 3.4D-01, 3.3D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.516971 4 C s 167 1.225770 6 N dyz 184 1.227681 7 N s 10 -1.176897 1 C s 155 -1.174363 6 N s 80 -1.105311 3 N dyz 70 -1.021492 3 N py 86 1.006377 3 N dyz 173 -1.001038 6 N dyz 68 -0.955924 3 N s Vector 190 Occ=0.000000D+00 E= 5.049911D+00 MO Center= -6.2D-01, -9.3D-02, 1.5D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.590731 7 N s 68 1.883767 3 N s 78 1.640030 3 N dxz 84 -1.526834 3 N dxz 69 1.459710 3 N px 10 -1.222555 1 C s 12 -0.825199 1 C py 157 0.821976 6 N py 27 -0.679654 1 C dyy 215 0.614060 9 H s Vector 191 Occ=0.000000D+00 E= 5.074618D+00 MO Center= 6.7D-01, 6.0D-02, 8.1D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.203819 6 N dxz 171 -1.206143 6 N dxz 184 1.171452 7 N s 194 -1.096443 7 N dxz 200 1.064396 7 N dxz 97 -1.035512 4 C s 10 -0.861110 1 C s 26 0.789117 1 C dxz 80 0.716934 3 N dyz 68 0.697165 3 N s Vector 192 Occ=0.000000D+00 E= 5.087593D+00 MO Center= 1.4D-01, 4.5D-01, 6.5D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.832070 3 N s 184 2.850277 7 N s 97 -2.340341 4 C s 157 2.141655 6 N py 188 -2.144813 7 N s 159 1.942540 6 N s 186 1.746243 7 N py 10 -1.586867 1 C s 126 1.542552 5 O s 155 -1.431265 6 N s Vector 193 Occ=0.000000D+00 E= 5.111838D+00 MO Center= 1.1D-01, -5.0D-01, -1.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.696380 3 N s 184 2.306242 7 N s 10 -2.228683 1 C s 155 1.876778 6 N s 188 1.636376 7 N s 97 -1.443384 4 C s 185 -1.427901 7 N px 159 -1.357765 6 N s 215 -1.249264 9 H s 25 -1.048243 1 C dxy Vector 194 Occ=0.000000D+00 E= 5.129914D+00 MO Center= -2.8D-01, -5.4D-01, -1.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.220955 3 N s 69 1.614205 3 N px 184 -1.532101 7 N s 215 1.451544 9 H s 99 1.384368 4 C py 64 -1.230217 3 N s 82 -1.210937 3 N dxx 155 -1.084723 6 N s 6 -1.010477 1 C s 12 -0.888956 1 C py Vector 195 Occ=0.000000D+00 E= 5.143430D+00 MO Center= 6.0D-01, -5.8D-03, 9.9D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.308787 6 N s 170 -2.040251 6 N dxy 157 1.610438 6 N py 156 -1.566494 6 N px 93 -1.473233 4 C s 126 1.435737 5 O s 14 -1.405602 1 C s 98 -1.390907 4 C px 101 1.299662 4 C s 68 -1.240219 3 N s Vector 196 Occ=0.000000D+00 E= 5.206673D+00 MO Center= -4.1D-01, 2.0D+00, -2.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.488210 5 O pz 121 -1.202751 5 O pz 129 -0.872281 5 O pz 10 0.619694 1 C s 133 0.503084 5 O pz 171 0.482192 6 N dxz 84 -0.477499 3 N dxz 104 -0.469755 4 C pz 78 0.423572 3 N dxz 165 -0.379191 6 N dxz Vector 197 Occ=0.000000D+00 E= 5.236426D+00 MO Center= -8.6D-02, 1.6D-01, 2.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.572483 7 N s 83 -2.627371 3 N dxy 99 -2.064654 4 C py 126 1.917515 5 O s 170 -1.852578 6 N dxy 77 1.518911 3 N dxy 12 -1.341560 1 C py 157 1.286440 6 N py 185 -1.258400 7 N px 43 -1.168178 2 O s Vector 198 Occ=0.000000D+00 E= 5.274451D+00 MO Center= 4.5D-01, -1.3D-01, 1.6D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.459316 6 N s 184 -4.969503 7 N s 159 -3.575613 6 N s 188 2.717003 7 N s 186 -2.515903 7 N py 12 2.158675 1 C py 39 1.640491 2 O s 68 1.619979 3 N s 199 1.521355 7 N dxy 190 1.487503 7 N py Vector 199 Occ=0.000000D+00 E= 5.293974D+00 MO Center= 6.0D-03, -4.1D-01, 7.1D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.594846 7 N s 155 -3.904460 6 N s 185 -1.670353 7 N px 11 -1.437587 1 C px 97 1.439855 4 C s 126 1.429556 5 O s 98 1.366062 4 C px 188 1.351800 7 N s 68 1.189166 3 N s 199 -1.175701 7 N dxy Vector 200 Occ=0.000000D+00 E= 5.320456D+00 MO Center= 9.9D-01, 1.3D-01, 9.4D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.961321 6 N s 101 1.735664 4 C s 188 1.682322 7 N s 99 1.659866 4 C py 11 -1.466526 1 C px 97 1.378630 4 C s 14 -1.313203 1 C s 186 -1.295057 7 N py 93 -1.229944 4 C s 130 -1.179386 5 O s Vector 201 Occ=0.000000D+00 E= 5.390628D+00 MO Center= -2.3D-01, 1.0D+00, -1.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.424729 7 N s 10 2.230740 1 C s 159 1.878647 6 N s 14 1.736086 1 C s 11 1.491508 1 C px 101 -1.369962 4 C s 70 -1.357781 3 N py 98 -1.236405 4 C px 97 -1.221338 4 C s 83 -1.130580 3 N dxy Vector 202 Occ=0.000000D+00 E= 5.594987D+00 MO Center= 9.2D-01, -4.3D-01, 1.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.282374 7 N s 155 -3.588386 6 N s 159 3.046108 6 N s 188 -2.781516 7 N s 25 2.186237 1 C dxy 101 -2.060841 4 C s 180 -2.003745 7 N s 97 -1.872593 4 C s 203 -1.564867 7 N dzz 225 1.555593 10 H s Vector 203 Occ=0.000000D+00 E= 5.730423D+00 MO Center= 2.0D-01, 1.8D-01, 1.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.711779 9 H s 72 2.484318 3 N s 112 -2.018740 4 C dxy 152 1.767206 6 N px 10 -1.716926 1 C s 184 1.693940 7 N s 159 -1.562966 6 N s 225 -1.538669 10 H s 69 1.517919 3 N px 65 1.414195 3 N px Vector 204 Occ=0.000000D+00 E= 5.790785D+00 MO Center= -7.3D-02, 7.3D-02, -1.9D-04, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.846726 7 N s 159 -2.450764 6 N s 98 1.810588 4 C px 114 -1.778179 4 C dyy 97 1.659148 4 C s 126 1.635006 5 O s 170 1.559902 6 N dxy 225 -1.545365 10 H s 156 1.523740 6 N px 112 -1.470343 4 C dxy Vector 205 Occ=0.000000D+00 E= 5.822937D+00 MO Center= 6.9D-02, -1.3D+00, 3.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.960000 7 N s 27 -1.419833 1 C dyy 12 -1.207857 1 C py 205 -1.185791 8 H s 11 -1.175242 1 C px 159 -1.163764 6 N s 153 1.056307 6 N py 36 -1.044144 2 O px 25 -0.997117 1 C dxy 182 0.950754 7 N py Vector 206 Occ=0.000000D+00 E= 5.903992D+00 MO Center= -2.0D-01, -1.4D-01, -5.2D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.301105 6 N s 112 2.271767 4 C dxy 184 -2.063951 7 N s 11 1.569915 1 C px 7 1.473037 1 C px 25 1.466430 1 C dxy 188 -1.372196 7 N s 82 1.291466 3 N dxx 27 -1.273941 1 C dyy 114 -1.203909 4 C dyy Vector 207 Occ=0.000000D+00 E= 5.984745D+00 MO Center= 2.8D-01, 3.8D-01, 2.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.656677 3 N s 225 3.224891 10 H s 155 -2.847230 6 N s 215 -2.762342 9 H s 170 -2.382532 6 N dxy 82 1.697773 3 N dxx 159 1.559413 6 N s 156 -1.520928 6 N px 226 1.496051 10 H s 160 -1.453262 6 N px Vector 208 Occ=0.000000D+00 E= 6.265718D+00 MO Center= -2.9D-01, -1.7D+00, -1.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.282604 3 N s 155 2.033564 6 N s 27 -1.863276 1 C dyy 8 1.524748 1 C py 37 1.522198 2 O py 25 -1.300136 1 C dxy 36 1.305321 2 O px 7 1.082625 1 C px 170 1.072094 6 N dxy 114 -0.994622 4 C dyy Vector 209 Occ=0.000000D+00 E= 6.600883D+00 MO Center= -3.7D-01, 1.7D+00, -2.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.330769 4 C dyy 95 2.825720 4 C py 124 2.353545 5 O py 112 -2.308752 4 C dxy 93 2.176756 4 C s 126 -1.725623 5 O s 143 -1.660882 5 O dyy 155 -1.541318 6 N s 128 1.467792 5 O py 159 1.286417 6 N s Vector 210 Occ=0.000000D+00 E= 6.843164D+00 MO Center= -4.9D-01, 2.3D+00, -3.3D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.868540 5 O dxz 142 -0.977553 5 O dxz 138 0.594171 5 O dyz 113 0.500713 4 C dxz 144 -0.310950 5 O dyz 86 0.225198 3 N dyz 171 0.169964 6 N dxz 173 -0.167750 6 N dyz 158 -0.148325 6 N pz 115 0.143888 4 C dyz Vector 211 Occ=0.000000D+00 E= 6.904288D+00 MO Center= -4.9D-01, 1.7D+00, -3.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 -1.187684 4 C dyy 112 1.181205 4 C dxy 126 1.001883 5 O s 139 -0.850808 5 O dzz 134 0.831680 5 O dxx 95 -0.813729 4 C py 159 -0.792920 6 N s 188 0.785798 7 N s 99 -0.779597 4 C py 93 -0.651761 4 C s Vector 212 Occ=0.000000D+00 E= 6.923099D+00 MO Center= -4.6D-01, -1.7D+00, -4.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.019362 1 C dxy 47 -0.803079 2 O dxx 52 0.802436 2 O dzz 49 -0.765333 2 O dxz 24 -0.712008 1 C dxx 27 0.606821 1 C dyy 184 -0.605736 7 N s 58 -0.578372 2 O dzz 85 0.576368 3 N dyy 70 -0.563635 3 N py Vector 213 Occ=0.000000D+00 E= 6.967527D+00 MO Center= -4.7D-01, -2.2D+00, -5.3D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.929910 2 O dyz 184 -1.485153 7 N s 57 -1.336036 2 O dyz 68 0.821465 3 N s 11 0.708352 1 C px 28 -0.660056 1 C dyz 97 -0.521534 4 C s 42 -0.484099 2 O pz 27 0.423909 1 C dyy 39 -0.402672 2 O s Vector 214 Occ=0.000000D+00 E= 7.086297D+00 MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.912294 5 O dyz 144 -1.424305 5 O dyz 115 -0.998274 4 C dyz 136 -0.596195 5 O dxz 129 0.540721 5 O pz 142 0.445840 5 O dxz 113 0.360927 4 C dxz 84 -0.294352 3 N dxz 171 0.260255 6 N dxz 215 0.245392 9 H s Vector 215 Occ=0.000000D+00 E= 7.134917D+00 MO Center= -4.7D-01, -2.3D+00, -4.9D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.202311 2 O s 25 -1.667178 1 C dxy 205 -1.412535 8 H s 49 1.357167 2 O dxz 24 -1.252915 1 C dxx 40 -1.225542 2 O px 48 1.138517 2 O dxy 55 -1.008180 2 O dxz 41 0.990141 2 O py 54 -0.982624 2 O dxy Vector 216 Occ=0.000000D+00 E= 7.277434D+00 MO Center= -4.8D-01, -3.5D-01, -3.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.467349 5 O s 39 3.416466 2 O s 114 -1.644511 4 C dyy 128 -1.622656 5 O py 27 -1.488410 1 C dyy 159 -1.371511 6 N s 111 -1.238468 4 C dxx 41 1.231596 2 O py 48 -1.220738 2 O dxy 54 1.226275 2 O dxy Vector 217 Occ=0.000000D+00 E= 7.306705D+00 MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.353034 4 C dxy 135 -1.701337 5 O dxy 141 1.632615 5 O dxy 184 -1.106146 7 N s 127 -1.064629 5 O px 159 0.961821 6 N s 114 0.910137 4 C dyy 111 -0.688102 4 C dxx 64 -0.661241 3 N s 151 0.624806 6 N s Vector 218 Occ=0.000000D+00 E= 7.369558D+00 MO Center= -4.9D-01, 2.9D-03, -3.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.590656 5 O s 39 -4.747068 2 O s 99 -2.753353 4 C py 128 -2.316310 5 O py 184 2.224540 7 N s 114 -2.159946 4 C dyy 12 -1.927517 1 C py 159 -1.809595 6 N s 27 1.644869 1 C dyy 111 -1.650195 4 C dxx Vector 219 Occ=0.000000D+00 E= 7.420850D+00 MO Center= -4.7D-01, -1.9D+00, -5.3D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.128357 5 O s 39 -2.834496 2 O s 12 -2.699635 1 C py 41 -2.238233 2 O py 27 1.499262 1 C dyy 99 -1.440374 4 C py 114 -1.433877 4 C dyy 40 -1.378037 2 O px 205 -1.328156 8 H s 128 -1.303835 5 O py Vector 220 Occ=0.000000D+00 E= 8.782519D+00 MO Center= -5.5D-02, -8.4D-01, 6.0D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.031346 1 C s 6 5.511330 1 C s 97 3.453080 4 C s 18 -3.078444 1 C dxx 23 -3.081456 1 C dzz 21 -3.048612 1 C dyy 27 -3.013183 1 C dyy 24 -2.957779 1 C dxx 29 -2.899237 1 C dzz 72 -2.108328 3 N s Vector 221 Occ=0.000000D+00 E= 8.871953D+00 MO Center= -1.3D-01, 1.0D+00, -6.9D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.039623 4 C s 93 5.438954 4 C s 159 -3.781634 6 N s 114 -3.194421 4 C dyy 188 3.165449 7 N s 108 -3.051856 4 C dyy 110 -3.015619 4 C dzz 105 -2.989301 4 C dxx 116 -2.841604 4 C dzz 111 -2.817058 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273176D+01 MO Center= 1.1D+00, -1.0D-01, 1.6D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.996532 7 N s 155 -6.052733 6 N s 188 -4.984988 7 N s 180 4.745150 7 N s 159 4.375053 6 N s 151 -3.951949 6 N s 14 2.772981 1 C s 101 -2.490359 4 C s 192 -2.426263 7 N dxx 197 -2.435158 7 N dzz Vector 223 Occ=0.000000D+00 E= 1.280156D+01 MO Center= -8.7D-01, 2.3D-02, 2.4D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.753419 3 N s 64 6.444012 3 N s 81 -3.267871 3 N dzz 79 -3.226701 3 N dyy 76 -3.201884 3 N dxx 82 -2.991099 3 N dxx 85 -2.923528 3 N dyy 87 -2.810137 3 N dzz 72 -1.941191 3 N s 60 -1.882039 3 N s Vector 224 Occ=0.000000D+00 E= 1.287390D+01 MO Center= 1.2D+00, 7.2D-02, 1.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.183223 6 N s 155 4.973342 6 N s 180 4.759443 7 N s 184 4.105845 7 N s 166 -2.505367 6 N dyy 168 -2.462261 6 N dzz 163 -2.423228 6 N dxx 195 -2.207327 7 N dyy 172 -2.133663 6 N dyy 197 -2.133319 7 N dzz Vector 225 Occ=0.000000D+00 E= 1.766706D+01 MO Center= -4.7D-01, -1.9D+00, -5.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.304329 2 O s 39 6.147729 2 O s 50 -3.168452 2 O dyy 47 -3.149198 2 O dxx 52 -3.162406 2 O dzz 53 -2.650241 2 O dxx 56 -2.647399 2 O dyy 58 -2.641097 2 O dzz 122 2.491328 5 O s 43 -2.342859 2 O s Vector 226 Occ=0.000000D+00 E= 1.777813D+01 MO Center= -5.0D-01, 1.9D+00, -3.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.959229 5 O s 122 7.067722 5 O s 137 -3.172787 5 O dyy 134 -3.154594 5 O dxx 139 -3.160137 5 O dzz 39 -2.812107 2 O s 99 -2.793493 4 C py 140 -2.793895 5 O dxx 145 -2.791435 5 O dzz 143 -2.657409 5 O dyy Vector 227 Occ=0.000000D+00 E= 3.577156D+01 MO Center= -1.1D-01, 9.1D-01, -3.7D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.789459 4 C s 93 4.854842 4 C s 159 -4.444767 6 N s 89 -4.310154 4 C s 188 3.769983 7 N s 111 -3.213180 4 C dxx 114 -3.191629 4 C dyy 116 -3.194417 4 C dzz 10 -3.158685 1 C s 110 -2.719564 4 C dzz Vector 228 Occ=0.000000D+00 E= 3.582812D+01 MO Center= -5.8D-02, -7.6D-01, 6.3D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.139710 1 C s 97 5.111263 4 C s 6 4.985327 1 C s 2 -4.318974 1 C s 29 -3.198096 1 C dzz 27 -3.059225 1 C dyy 24 -3.009042 1 C dxx 23 -2.725080 1 C dzz 18 -2.618712 1 C dxx 21 -2.597015 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.022717D+01 MO Center= 8.2D-01, -2.7D-01, 1.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.627034 7 N s 180 4.133273 7 N s 188 -3.616227 7 N s 176 -3.421635 7 N s 68 3.209427 3 N s 155 3.082289 6 N s 151 2.680548 6 N s 147 -2.138408 6 N s 201 -2.110759 7 N dyy 203 -2.053233 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.120609D+01 MO Center= 9.3D-01, 6.5D-02, 1.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.218338 6 N s 184 -7.126350 7 N s 188 5.649220 7 N s 159 -4.943799 6 N s 68 3.751906 3 N s 147 -3.203767 6 N s 151 3.092391 6 N s 101 3.076085 4 C s 14 -2.879146 1 C s 180 -2.875893 7 N s Vector 231 Occ=0.000000D+00 E= 5.128886D+01 MO Center= -3.3D-01, 1.9D-01, 2.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.179956 3 N s 155 -4.228973 6 N s 64 4.134029 3 N s 60 -3.833339 3 N s 159 3.038577 6 N s 82 -2.849985 3 N dxx 72 -2.758741 3 N s 85 -2.685966 3 N dyy 151 -2.571542 6 N s 87 -2.532757 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.703681D+01 MO Center= -4.8D-01, 1.4D-01, -4.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.340634 5 O s 39 4.027770 2 O s 122 3.708672 5 O s 35 3.663681 2 O s 118 -3.147921 5 O s 31 -2.988909 2 O s 117 1.970658 5 O s 30 1.869308 2 O s 140 -1.846863 5 O dxx 145 -1.851859 5 O dzz Vector 233 Occ=0.000000D+00 E= 6.736757D+01 MO Center= -4.8D-01, -1.1D-01, -4.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.138453 5 O s 39 -5.349558 2 O s 35 -3.722665 2 O s 122 3.385528 5 O s 31 3.172520 2 O s 118 -3.002807 5 O s 184 2.654833 7 N s 99 -2.449420 4 C py 155 -2.285797 6 N s 30 -1.976187 2 O s center of mass -------------- x = 0.02158234 y = 0.02100838 z = -0.00673654 moments of inertia (a.u.) ------------------ 803.327515409615 -7.123067478519 -2.134622966378 -7.123067478519 237.270821998549 2.804790524279 -2.134622966378 2.804790524279 1038.407817815989 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.813476 -0.393652 -0.393652 -0.026173 1 0 1 0 -0.919717 -0.436142 -0.436142 -0.047433 1 0 0 1 0.242463 0.149542 0.149542 -0.056621 2 2 0 0 -23.584379 -78.975323 -78.975323 134.366268 2 1 1 0 8.181758 -2.521244 -2.521244 13.224246 2 1 0 1 -0.658177 -0.605769 -0.605769 0.553362 2 0 2 0 -36.515771 -225.380771 -225.380771 414.245772 2 0 1 1 -1.610106 0.881981 0.881981 -3.374067 2 0 0 2 -29.668657 -15.314687 -15.314687 0.960718 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.097490 -1.975281 0.013381 -0.000170 0.000366 0.000155 2 O -0.891605 -4.373534 -0.097377 0.000465 -0.000139 0.000550 3 N -1.706844 0.060075 0.037508 0.000334 -0.000672 0.000120 4 C -0.226962 2.262970 -0.013230 0.000473 -0.000048 -0.000061 5 O -0.936084 4.428906 -0.062299 -0.000010 -0.000032 0.000089 6 N 2.155629 1.277719 0.012185 -0.000191 0.000639 -0.000185 7 N 2.233305 -1.335163 0.042736 -0.000676 -0.000179 -0.000204 8 H -2.419090 -4.585031 0.861555 -0.000300 0.000166 -0.000539 9 H -3.576022 0.068399 -0.292778 0.000024 -0.000005 0.000043 10 H 3.762531 2.281685 0.004101 0.000052 -0.000096 0.000032 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 14.26 | ---------------------------------------- | WALL | 0.01 | 14.28 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -392.70073293 -1.5D-05 0.00055 0.00016 0.00202 0.00531 260.7 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33815 -0.00008 2 Stretch 1 3 1.37314 -0.00055 3 Stretch 1 7 1.27917 -0.00038 4 Stretch 2 8 0.96093 -0.00005 5 Stretch 3 4 1.40460 0.00026 6 Stretch 3 9 1.00446 -0.00003 7 Stretch 4 5 1.20631 -0.00003 8 Stretch 4 6 1.36443 -0.00054 9 Stretch 6 7 1.38338 0.00017 10 Stretch 6 10 1.00267 -0.00001 11 Bend 1 2 8 110.57839 -0.00002 12 Bend 1 3 4 107.75900 0.00007 13 Bend 1 3 9 127.77509 -0.00003 14 Bend 1 7 6 103.64365 0.00017 15 Bend 2 1 3 123.33591 0.00002 16 Bend 2 1 7 123.67482 -0.00004 17 Bend 3 1 7 112.96670 0.00002 18 Bend 3 4 5 127.99028 0.00002 19 Bend 3 4 6 101.41298 -0.00006 20 Bend 4 3 9 122.82416 -0.00004 21 Bend 4 6 7 114.17315 -0.00020 22 Bend 4 6 10 125.53210 0.00015 23 Bend 5 4 6 130.59667 0.00004 24 Bend 7 6 10 120.29438 0.00004 25 Torsion 1 3 4 5 178.37997 0.00003 26 Torsion 1 3 4 6 -1.70781 0.00002 27 Torsion 1 7 6 4 0.56012 0.00002 28 Torsion 1 7 6 10 -179.22945 -0.00002 29 Torsion 2 1 3 4 -176.02476 0.00002 30 Torsion 2 1 3 9 -10.48707 0.00004 31 Torsion 2 1 7 6 176.58899 -0.00004 32 Torsion 3 1 2 8 -36.53988 0.00027 33 Torsion 3 1 7 6 -1.73162 -0.00001 34 Torsion 3 4 6 7 0.75101 -0.00003 35 Torsion 3 4 6 10 -179.47226 0.00001 36 Torsion 4 3 1 7 2.30242 -0.00001 37 Torsion 5 4 3 9 11.96619 0.00001 38 Torsion 5 4 6 7 -179.34011 -0.00004 39 Torsion 5 4 6 10 0.43663 -0.00000 40 Torsion 6 4 3 9 -168.12160 0.00000 41 Torsion 7 1 2 8 145.31097 0.00031 42 Torsion 7 1 3 9 167.84010 0.00001 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 262.0 Time prior to 1st pass: 262.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7007305091 -6.95D+02 3.87D-05 8.29D-05 269.2 d= 0,ls=0.0,diis 2 -392.7007422905 -1.18D-05 9.49D-06 3.02D-06 276.6 d= 0,ls=0.0,diis 3 -392.7007426832 -3.93D-07 3.81D-06 2.59D-06 283.8 Total DFT energy = -392.700742683160 One electron energy = -1133.913496845679 Coulomb energy = 488.603681955078 Exchange-Corr. energy = -49.819798207269 Nuclear repulsion energy = 302.428870414709 Numeric. integr. density = 51.999999595023 Total iterative time = 21.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970265D+01 MO Center= -4.7D-01, -2.3D+00, -5.3D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553966 2 O s 31 0.464509 2 O s Vector 2 Occ=2.000000D+00 E=-1.960440D+01 MO Center= -4.9D-01, 2.3D+00, -3.3D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553954 5 O s 118 0.464626 5 O s 126 0.029041 5 O s Vector 3 Occ=2.000000D+00 E=-1.482534D+01 MO Center= 1.1D+00, 6.8D-01, 7.2D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560352 6 N s 147 0.458803 6 N s 155 0.039316 6 N s Vector 4 Occ=2.000000D+00 E=-1.482259D+01 MO Center= -9.0D-01, 3.3D-02, 1.9D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560342 3 N s 60 0.458803 3 N s 68 0.038325 3 N s Vector 5 Occ=2.000000D+00 E=-1.479321D+01 MO Center= 1.2D+00, -7.1D-01, 2.2D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560364 7 N s 176 0.458778 7 N s 184 0.041420 7 N s 188 -0.030776 7 N s Vector 6 Occ=2.000000D+00 E=-1.069432D+01 MO Center= -5.2D-02, -1.0D+00, 5.4D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566484 1 C s 2 0.453238 1 C s 10 0.067846 1 C s 6 0.028065 1 C s Vector 7 Occ=2.000000D+00 E=-1.069260D+01 MO Center= -1.2D-01, 1.2D+00, -6.8D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566493 4 C s 89 0.453288 4 C s 97 0.068836 4 C s 93 0.026680 4 C s Vector 8 Occ=2.000000D+00 E=-1.257680D+00 MO Center= -2.5D-01, -1.3D+00, 1.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.391672 2 O s 39 0.242536 2 O s 6 0.209332 1 C s 64 0.161910 3 N s 180 0.147636 7 N s 151 0.139617 6 N s 31 -0.133932 2 O s 93 0.102918 4 C s 10 0.096078 1 C s 2 -0.087512 1 C s Vector 9 Occ=2.000000D+00 E=-1.210686D+00 MO Center= -7.5D-02, 1.2D-02, 6.4D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.291340 2 O s 151 -0.227000 6 N s 122 -0.221973 5 O s 39 0.212134 2 O s 93 -0.203984 4 C s 126 -0.171753 5 O s 64 -0.152114 3 N s 180 -0.126658 7 N s 31 -0.099682 2 O s 97 -0.097337 4 C s Vector 10 Occ=2.000000D+00 E=-1.149966D+00 MO Center= -4.4D-02, 1.1D+00, -1.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.396158 5 O s 126 0.264164 5 O s 180 -0.201178 7 N s 151 -0.166516 6 N s 118 -0.136399 5 O s 35 0.122831 2 O s 93 0.116621 4 C s 95 0.109181 4 C py 91 0.092847 4 C py 117 -0.088026 5 O s Vector 11 Occ=2.000000D+00 E=-1.047695D+00 MO Center= -2.6D-01, 7.8D-02, -5.8D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.425215 3 N s 151 -0.229442 6 N s 68 0.176910 3 N s 180 -0.170519 7 N s 60 -0.145793 3 N s 155 -0.126025 6 N s 59 -0.093934 3 N s 184 -0.084333 7 N s 147 0.081181 6 N s 122 -0.078761 5 O s Vector 12 Occ=2.000000D+00 E=-9.447830D-01 MO Center= 6.2D-01, -1.8D-02, 1.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.299745 6 N s 180 -0.290674 7 N s 6 -0.221473 1 C s 155 0.146904 6 N s 122 -0.137441 5 O s 93 0.134317 4 C s 184 -0.128472 7 N s 147 -0.101277 6 N s 176 0.097879 7 N s 7 -0.096964 1 C px Vector 13 Occ=2.000000D+00 E=-7.676366D-01 MO Center= 1.4D-01, 3.5D-01, -1.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.269903 4 C s 152 -0.200428 6 N px 65 0.167246 3 N px 215 -0.148230 9 H s 148 -0.137377 6 N px 225 -0.132302 10 H s 61 0.116666 3 N px 64 -0.112908 3 N s 68 -0.106301 3 N s 214 -0.106602 9 H s Vector 14 Occ=2.000000D+00 E=-7.508741D-01 MO Center= -1.8D-01, -9.4D-01, 2.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.266498 1 C s 37 0.177831 2 O py 180 -0.168154 7 N s 66 -0.140273 3 N py 36 0.137280 2 O px 153 0.135578 6 N py 205 -0.121919 8 H s 33 0.120108 2 O py 41 0.118580 2 O py 94 0.102107 4 C px Vector 15 Occ=2.000000D+00 E=-6.998853D-01 MO Center= -5.4D-01, -6.4D-01, 7.6D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.203093 3 N py 8 -0.180385 1 C py 36 0.174231 2 O px 62 0.133696 3 N py 93 0.132917 4 C s 65 -0.131370 3 N px 4 -0.119919 1 C py 7 0.118469 1 C px 32 0.117843 2 O px 70 0.117562 3 N py Vector 16 Occ=2.000000D+00 E=-6.165362D-01 MO Center= 4.5D-03, -2.8D-01, 1.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 -0.171388 6 N py 65 0.160697 3 N px 182 0.151919 7 N py 94 -0.138461 4 C px 7 -0.136383 1 C px 215 -0.132837 9 H s 181 0.112886 7 N px 149 -0.112026 6 N py 38 -0.111282 2 O pz 61 0.108197 3 N px Vector 17 Occ=2.000000D+00 E=-6.022896D-01 MO Center= 1.2D-01, 1.1D-01, 1.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.160183 6 N px 9 0.138443 1 C pz 67 0.137025 3 N pz 225 0.128585 10 H s 94 -0.127699 4 C px 38 0.116757 2 O pz 215 -0.117235 9 H s 65 0.114046 3 N px 96 0.108189 4 C pz 148 0.108405 6 N px Vector 18 Occ=2.000000D+00 E=-5.837448D-01 MO Center= 4.3D-01, -2.1D-02, -1.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.166067 10 H s 152 0.163896 6 N px 153 0.140481 6 N py 37 -0.133469 2 O py 65 0.119621 3 N px 8 0.115190 1 C py 182 -0.113435 7 N py 148 0.110887 6 N px 224 0.111097 10 H s 154 -0.101808 6 N pz Vector 19 Occ=2.000000D+00 E=-5.441638D-01 MO Center= -3.5D-01, 1.4D-01, -4.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.232644 5 O s 124 0.214134 5 O py 39 0.190636 2 O s 93 -0.182550 4 C s 122 0.181195 5 O s 37 -0.176816 2 O py 120 0.150793 5 O py 41 -0.141725 2 O py 35 0.136831 2 O s 128 0.136375 5 O py Vector 20 Occ=2.000000D+00 E=-5.233933D-01 MO Center= -3.8D-01, 4.9D-01, -8.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.209715 2 O pz 124 0.203445 5 O py 126 0.202809 5 O s 42 0.169140 2 O pz 95 -0.162875 4 C py 122 0.162594 5 O s 120 0.144521 5 O py 34 0.141278 2 O pz 128 0.131424 5 O py 39 -0.124794 2 O s Vector 21 Occ=2.000000D+00 E=-4.865513D-01 MO Center= -3.0D-01, -9.9D-01, 2.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.251451 2 O px 40 0.208104 2 O px 32 0.169968 2 O px 37 -0.164419 2 O py 41 -0.154326 2 O py 38 0.136530 2 O pz 42 0.131766 2 O pz 96 -0.113206 4 C pz 33 -0.111834 2 O py 125 -0.112344 5 O pz Vector 22 Occ=2.000000D+00 E=-4.321018D-01 MO Center= 2.4D-01, 3.4D-01, -9.9D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.227733 5 O pz 183 -0.216726 7 N pz 129 0.193384 5 O pz 154 -0.177777 6 N pz 187 -0.175586 7 N pz 38 0.152350 2 O pz 121 0.152464 5 O pz 158 -0.149661 6 N pz 179 -0.140032 7 N pz 42 0.135516 2 O pz Vector 23 Occ=2.000000D+00 E=-4.230588D-01 MO Center= 8.9D-01, -1.6D-01, 7.3D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.270123 7 N px 180 0.253942 7 N s 185 0.230636 7 N px 184 0.215440 7 N s 177 0.189209 7 N px 123 0.141851 5 O px 182 -0.140782 7 N py 6 -0.136905 1 C s 151 -0.126369 6 N s 127 0.121014 5 O px Vector 24 Occ=2.000000D+00 E=-3.990526D-01 MO Center= -3.6D-01, 5.6D-03, 1.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.319305 3 N pz 71 0.292211 3 N pz 63 0.206203 3 N pz 154 -0.185511 6 N pz 158 -0.168434 6 N pz 38 -0.153500 2 O pz 42 -0.136358 2 O pz 125 -0.123462 5 O pz 150 -0.118971 6 N pz 129 -0.106643 5 O pz Vector 25 Occ=2.000000D+00 E=-3.568582D-01 MO Center= -1.4D-01, 1.4D+00, -1.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.349062 5 O px 127 0.317676 5 O px 119 0.236580 5 O px 184 -0.175386 7 N s 66 0.137497 3 N py 159 -0.133109 6 N s 112 0.130863 4 C dxy 181 -0.114036 7 N px 124 0.103728 5 O py 182 0.101720 7 N py Vector 26 Occ=2.000000D+00 E=-2.936313D-01 MO Center= 3.7D-01, 3.0D-01, 3.4D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.243677 6 N pz 154 0.236710 6 N pz 183 -0.224014 7 N pz 125 -0.220637 5 O pz 187 -0.217678 7 N pz 129 -0.205148 5 O pz 9 -0.179781 1 C pz 13 -0.163675 1 C pz 150 0.154276 6 N pz 121 -0.148197 5 O pz Vector 27 Occ=0.000000D+00 E=-2.520125D-02 MO Center= -2.3D+00, -1.9D+00, 5.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.398611 8 H s 188 -1.206167 7 N s 217 1.121103 9 H s 101 -0.717242 4 C s 16 0.689413 1 C py 15 0.523339 1 C px 206 0.351111 8 H s 73 0.297045 3 N px 72 -0.284732 3 N s 103 0.274308 4 C py Vector 28 Occ=0.000000D+00 E= 6.632597D-03 MO Center= 1.2D+00, 8.0D-01, -6.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 2.001254 10 H s 188 -1.459535 7 N s 207 -1.187269 8 H s 14 1.100485 1 C s 160 -1.031742 6 N px 72 -1.021524 3 N s 217 0.936956 9 H s 161 -0.835086 6 N py 226 0.715743 10 H s 101 -0.567543 4 C s Vector 29 Occ=0.000000D+00 E= 1.417329D-02 MO Center= -8.9D-01, -2.1D-01, 8.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.715737 9 H s 227 -1.596996 10 H s 73 1.559232 3 N px 14 -1.488487 1 C s 207 -1.283175 8 H s 188 1.251453 7 N s 160 1.173995 6 N px 216 0.828354 9 H s 10 -0.758272 1 C s 102 0.689890 4 C px Vector 30 Occ=0.000000D+00 E= 3.950728D-02 MO Center= -3.8D-01, -4.7D-01, 2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.283877 1 C s 16 1.977900 1 C py 17 1.455250 1 C pz 72 -1.275808 3 N s 73 -0.990912 3 N px 101 -0.944163 4 C s 104 0.914298 4 C pz 103 0.904925 4 C py 97 0.858353 4 C s 159 0.783568 6 N s Vector 31 Occ=0.000000D+00 E= 4.477081D-02 MO Center= 2.4D-01, -4.9D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.269796 1 C s 101 4.903001 4 C s 72 -2.927533 3 N s 159 -2.077299 6 N s 188 -2.032492 7 N s 10 1.858962 1 C s 227 -1.476584 10 H s 97 1.275766 4 C s 130 -1.188164 5 O s 43 -1.133026 2 O s Vector 32 Occ=0.000000D+00 E= 5.963370D-02 MO Center= 6.2D-01, 4.3D-01, -3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.402700 1 C px 16 -2.276675 1 C py 103 -2.079041 4 C py 130 2.089037 5 O s 14 -1.899693 1 C s 72 1.741824 3 N s 217 1.640882 9 H s 101 -1.618381 4 C s 188 -1.521615 7 N s 97 -1.330263 4 C s Vector 33 Occ=0.000000D+00 E= 6.556920D-02 MO Center= -2.8D-01, -6.8D-01, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.751486 1 C px 72 3.705521 3 N s 14 -2.887436 1 C s 102 -1.683814 4 C px 207 1.282613 8 H s 190 1.150312 7 N py 43 1.130160 2 O s 130 -1.111394 5 O s 101 -1.080345 4 C s 74 -1.037824 3 N py Vector 34 Occ=0.000000D+00 E= 6.628193D-02 MO Center= -5.4D-01, -3.4D-01, 1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.798242 3 N s 14 -2.963031 1 C s 15 2.352313 1 C px 130 -2.101558 5 O s 103 1.902621 4 C py 207 1.638310 8 H s 73 1.167291 3 N px 10 -1.100278 1 C s 102 -0.965314 4 C px 99 0.926151 4 C py Vector 35 Occ=0.000000D+00 E= 8.027898D-02 MO Center= -2.4D-01, 3.2D-01, -2.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.192613 1 C py 104 -1.683138 4 C pz 17 1.668454 1 C pz 72 -1.455370 3 N s 43 1.366293 2 O s 14 1.351486 1 C s 101 -1.103780 4 C s 188 -0.872420 7 N s 207 0.838482 8 H s 160 0.613729 6 N px Vector 36 Occ=0.000000D+00 E= 8.367463D-02 MO Center= -2.2D-01, 8.2D-01, -3.6D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.325160 4 C s 159 -2.647757 6 N s 188 2.198563 7 N s 16 -2.021596 1 C py 14 -1.963503 1 C s 102 1.881581 4 C px 104 1.699253 4 C pz 15 -1.303615 1 C px 206 -0.729738 8 H s 162 -0.712960 6 N pz Vector 37 Occ=0.000000D+00 E= 9.255177D-02 MO Center= -5.5D-01, -6.8D-01, 3.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.542565 1 C s 101 -4.796128 4 C s 159 4.588295 6 N s 207 -3.572565 8 H s 103 3.415016 4 C py 16 -3.301261 1 C py 43 -3.296044 2 O s 72 2.553092 3 N s 160 -2.548788 6 N px 15 -2.233668 1 C px Vector 38 Occ=0.000000D+00 E= 1.040736D-01 MO Center= -4.8D-01, 9.3D-01, 2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 7.249844 4 C px 159 -7.176144 6 N s 72 5.535250 3 N s 217 3.981580 9 H s 14 -3.200564 1 C s 15 2.970091 1 C px 227 -2.748490 10 H s 101 2.330251 4 C s 43 1.540314 2 O s 188 -1.066443 7 N s Vector 39 Occ=0.000000D+00 E= 1.142112D-01 MO Center= 4.2D-01, -1.1D-01, -3.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.270329 4 C s 14 -18.331698 1 C s 188 18.176807 7 N s 159 -14.684260 6 N s 16 -10.440573 1 C py 103 -8.607911 4 C py 161 4.419679 6 N py 190 3.945902 7 N py 189 -2.347895 7 N px 15 -2.253354 1 C px Vector 40 Occ=0.000000D+00 E= 1.272781D-01 MO Center= -6.5D-01, -4.0D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.316166 4 C s 14 -7.297035 1 C s 73 -4.283637 3 N px 97 2.592417 4 C s 15 2.559248 1 C px 74 -2.509417 3 N py 103 -2.343801 4 C py 10 1.910232 1 C s 217 -1.780156 9 H s 159 -1.493039 6 N s Vector 41 Occ=0.000000D+00 E= 1.391052D-01 MO Center= 1.5D-01, -1.7D-02, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.400110 7 N s 159 -5.715764 6 N s 101 -5.046934 4 C s 14 4.658872 1 C s 161 3.610597 6 N py 190 2.535709 7 N py 74 2.191294 3 N py 73 1.745865 3 N px 217 1.425064 9 H s 10 -1.291431 1 C s Vector 42 Occ=0.000000D+00 E= 1.430761D-01 MO Center= -9.1D-01, 2.3D-01, -5.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.484721 1 C s 101 -10.159395 4 C s 16 5.196743 1 C py 103 3.988685 4 C py 217 -3.419885 9 H s 73 -3.014267 3 N px 159 2.793120 6 N s 74 2.316647 3 N py 10 2.119960 1 C s 155 -1.573796 6 N s Vector 43 Occ=0.000000D+00 E= 1.508875D-01 MO Center= 1.7D+00, 1.1D+00, 5.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 6.531195 6 N px 73 4.529247 3 N px 227 -4.262338 10 H s 72 4.004058 3 N s 226 -2.678642 10 H s 97 2.356974 4 C s 217 2.220392 9 H s 161 2.125307 6 N py 216 1.695059 9 H s 10 -1.350058 1 C s Vector 44 Occ=0.000000D+00 E= 1.771109D-01 MO Center= -1.9D-01, -6.2D-01, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.554051 4 C s 188 -7.108857 7 N s 159 4.607722 6 N s 161 -3.861809 6 N py 15 -3.455544 1 C px 190 -2.921979 7 N py 16 -2.848115 1 C py 72 -2.622588 3 N s 14 -2.201131 1 C s 206 -2.095152 8 H s Vector 45 Occ=0.000000D+00 E= 1.889394D-01 MO Center= 5.0D-01, -3.5D-01, -3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.156199 4 C s 159 -3.015060 6 N s 189 2.270442 7 N px 206 2.249702 8 H s 160 -2.170027 6 N px 43 -2.077145 2 O s 103 -2.020195 4 C py 161 1.929395 6 N py 72 -1.788663 3 N s 97 -1.604182 4 C s Vector 46 Occ=0.000000D+00 E= 1.957412D-01 MO Center= 8.3D-02, -7.1D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -4.613961 4 C s 10 4.580586 1 C s 14 3.573227 1 C s 74 3.025812 3 N py 97 -2.889924 4 C s 159 2.771781 6 N s 15 -2.615353 1 C px 102 2.190010 4 C px 207 -1.831844 8 H s 72 1.811545 3 N s Vector 47 Occ=0.000000D+00 E= 1.997540D-01 MO Center= 4.5D-01, 6.4D-02, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.551752 3 N s 97 -5.280300 4 C s 101 -4.114162 4 C s 159 3.281653 6 N s 73 2.243478 3 N px 189 2.085393 7 N px 14 -1.667786 1 C s 188 -1.669778 7 N s 75 -1.578226 3 N pz 160 -1.514081 6 N px Vector 48 Occ=0.000000D+00 E= 2.083658D-01 MO Center= -4.5D-01, -5.8D-01, 6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.275981 3 N s 101 -7.866846 4 C s 159 6.564610 6 N s 14 -5.281381 1 C s 10 -4.281557 1 C s 97 -2.755407 4 C s 207 2.422140 8 H s 15 2.386307 1 C px 216 -2.344756 9 H s 16 1.887796 1 C py Vector 49 Occ=0.000000D+00 E= 2.204839D-01 MO Center= 6.2D-01, -2.6D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.578929 1 C px 102 -3.521192 4 C px 161 3.229470 6 N py 72 -3.106020 3 N s 74 -2.872227 3 N py 159 2.693357 6 N s 191 2.249787 7 N pz 73 -1.992503 3 N px 16 1.781469 1 C py 188 1.788996 7 N s Vector 50 Occ=0.000000D+00 E= 2.287591D-01 MO Center= 3.3D-01, -6.1D-01, 8.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.682561 1 C s 16 4.941407 1 C py 190 -4.360397 7 N py 74 4.042524 3 N py 101 -3.835635 4 C s 72 -2.924260 3 N s 160 2.517099 6 N px 10 2.379435 1 C s 15 -2.378864 1 C px 159 2.054717 6 N s Vector 51 Occ=0.000000D+00 E= 2.483377D-01 MO Center= 5.5D-02, -6.6D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.287494 6 N s 15 -3.696459 1 C px 190 -3.490596 7 N py 73 3.351379 3 N px 97 -3.336590 4 C s 188 -3.118014 7 N s 216 2.881622 9 H s 16 -2.817762 1 C py 14 -2.759318 1 C s 10 -2.386210 1 C s Vector 52 Occ=0.000000D+00 E= 2.499216D-01 MO Center= -1.4D-01, -1.3D+00, 4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.337903 1 C s 16 4.537521 1 C py 10 3.977264 1 C s 159 -3.838634 6 N s 101 -3.266383 4 C s 161 3.160289 6 N py 97 2.612738 4 C s 15 2.542215 1 C px 45 -2.415199 2 O py 73 -2.241838 3 N px Vector 53 Occ=0.000000D+00 E= 2.647470D-01 MO Center= -2.0D-01, 5.0D-01, 3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 13.393085 6 N s 73 -7.034066 3 N px 216 -5.615755 9 H s 188 -5.578917 7 N s 14 5.368013 1 C s 226 -4.930217 10 H s 10 4.294479 1 C s 97 4.028352 4 C s 160 2.728496 6 N px 217 -2.586154 9 H s Vector 54 Occ=0.000000D+00 E= 2.687754D-01 MO Center= 2.9D-01, -1.1D+00, -9.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.638588 6 N s 72 -7.326255 3 N s 206 -5.711504 8 H s 43 5.043239 2 O s 190 -4.623680 7 N py 44 -3.196436 2 O px 188 -2.601688 7 N s 102 -2.569025 4 C px 46 2.480425 2 O pz 216 2.100673 9 H s Vector 55 Occ=0.000000D+00 E= 2.731021D-01 MO Center= 1.0D-02, -5.4D-01, -9.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.116613 6 N s 188 -5.777168 7 N s 190 -5.342683 7 N py 43 -4.515473 2 O s 161 -4.005475 6 N py 72 3.634208 3 N s 45 -2.609684 2 O py 216 -2.338694 9 H s 97 2.322157 4 C s 16 2.208620 1 C py Vector 56 Occ=0.000000D+00 E= 2.853874D-01 MO Center= -1.8D-01, -3.4D-01, 2.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.761740 4 C s 159 -11.518332 6 N s 188 9.428249 7 N s 14 -8.555054 1 C s 72 -5.425079 3 N s 160 3.262320 6 N px 97 3.220185 4 C s 74 -3.142812 3 N py 43 2.741277 2 O s 103 -2.422528 4 C py Vector 57 Occ=0.000000D+00 E= 2.897759D-01 MO Center= -2.6D-01, 1.3D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -17.426371 7 N s 159 16.809952 6 N s 72 -10.475893 3 N s 14 10.060670 1 C s 101 -6.776559 4 C s 190 -6.756284 7 N py 16 4.566899 1 C py 216 4.386886 9 H s 161 -4.278909 6 N py 10 4.227258 1 C s Vector 58 Occ=0.000000D+00 E= 2.968439D-01 MO Center= 6.2D-01, 6.1D-02, -8.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.019844 7 N s 159 -12.327802 6 N s 161 11.539071 6 N py 190 8.209473 7 N py 102 -5.242705 4 C px 73 3.750488 3 N px 226 -3.612000 10 H s 72 -3.236957 3 N s 43 -3.163557 2 O s 216 3.178165 9 H s Vector 59 Occ=0.000000D+00 E= 3.197805D-01 MO Center= -4.1D-01, 1.5D+00, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.262154 1 C s 101 -3.614214 4 C s 159 3.192823 6 N s 104 -2.912715 4 C pz 43 -2.753357 2 O s 133 2.455969 5 O pz 17 2.395263 1 C pz 103 2.004006 4 C py 72 -1.779590 3 N s 46 -1.686543 2 O pz Vector 60 Occ=0.000000D+00 E= 3.256175D-01 MO Center= 2.7D-01, 5.4D-01, -4.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.329216 3 N s 14 -7.896176 1 C s 101 7.553903 4 C s 73 6.750230 3 N px 160 6.772691 6 N px 159 -6.264824 6 N s 161 4.475131 6 N py 226 -4.475178 10 H s 155 3.660804 6 N s 103 -3.454841 4 C py Vector 61 Occ=0.000000D+00 E= 3.390909D-01 MO Center= -4.4D-02, 1.6D+00, 2.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.064586 6 N s 188 -9.414671 7 N s 190 -4.947207 7 N py 14 -4.530252 1 C s 160 4.520170 6 N px 161 -4.227769 6 N py 102 -3.171374 4 C px 131 3.029690 5 O px 10 -2.721224 1 C s 101 2.614371 4 C s Vector 62 Occ=0.000000D+00 E= 3.422265D-01 MO Center= 5.6D-02, 8.7D-01, -3.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 32.071805 6 N s 188 -28.498528 7 N s 14 16.779934 1 C s 101 -15.543601 4 C s 103 8.421588 4 C py 190 -7.782226 7 N py 161 -6.950183 6 N py 97 -5.590771 4 C s 10 5.375547 1 C s 43 -4.914428 2 O s Vector 63 Occ=0.000000D+00 E= 3.530373D-01 MO Center= 2.5D-01, 1.0D-01, -9.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 25.745999 7 N s 159 -22.091691 6 N s 101 21.932949 4 C s 14 -19.146697 1 C s 16 -13.052280 1 C py 103 -9.608630 4 C py 190 8.721241 7 N py 160 -6.546847 6 N px 130 -5.802161 5 O s 161 4.785486 6 N py Vector 64 Occ=0.000000D+00 E= 3.742377D-01 MO Center= -3.8D-02, -5.9D-01, -3.0D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.565735 4 C s 43 -7.537469 2 O s 72 -4.723929 3 N s 14 -4.565864 1 C s 188 4.495496 7 N s 97 3.773940 4 C s 16 -3.636376 1 C py 10 3.235954 1 C s 103 -3.202701 4 C py 189 -2.948093 7 N px Vector 65 Occ=0.000000D+00 E= 3.823121D-01 MO Center= 4.5D-01, -2.6D-01, -1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -12.325695 7 N s 159 11.530018 6 N s 160 -9.327191 6 N px 43 9.162662 2 O s 72 -6.367486 3 N s 73 -4.832083 3 N px 226 4.612547 10 H s 189 4.400940 7 N px 10 4.129049 1 C s 101 -3.653297 4 C s Vector 66 Occ=0.000000D+00 E= 3.980445D-01 MO Center= -2.4D-01, 1.2D+00, -7.1D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 9.713805 5 O s 188 -9.277793 7 N s 97 -5.831563 4 C s 161 -4.846498 6 N py 74 -4.777252 3 N py 132 -3.397244 5 O py 159 3.331818 6 N s 101 -2.802633 4 C s 226 2.705057 10 H s 43 -2.214666 2 O s Vector 67 Occ=0.000000D+00 E= 4.647745D-01 MO Center= -4.5D-01, -1.9D-02, -1.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 5.332596 9 H s 72 -3.917392 3 N s 101 3.700886 4 C s 130 -3.582922 5 O s 159 -3.378810 6 N s 226 3.315377 10 H s 188 3.233384 7 N s 15 -3.079933 1 C px 12 -2.818476 1 C py 73 2.737060 3 N px Vector 68 Occ=0.000000D+00 E= 5.070668D-01 MO Center= 1.2D-03, 4.3D-01, 4.0D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.207530 6 N s 188 -14.002214 7 N s 97 -12.753397 4 C s 10 9.013868 1 C s 101 -7.278470 4 C s 190 -6.152408 7 N py 14 5.502115 1 C s 130 5.106095 5 O s 161 -4.382330 6 N py 226 -4.271177 10 H s Vector 69 Occ=0.000000D+00 E= 5.241700D-01 MO Center= -8.2D-01, -1.4D+00, 2.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.220107 6 N s 188 -5.302224 7 N s 101 -5.044705 4 C s 206 -4.791003 8 H s 14 3.895407 1 C s 216 -3.048743 9 H s 73 -2.870441 3 N px 16 2.560933 1 C py 190 -2.356716 7 N py 103 1.975111 4 C py Vector 70 Occ=0.000000D+00 E= 5.306774D-01 MO Center= -1.1D-01, -4.6D-01, 4.4D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.325268 6 N s 97 -6.689849 4 C s 101 -4.905063 4 C s 11 -3.828850 1 C px 184 3.257775 7 N s 14 2.690794 1 C s 190 -2.526228 7 N py 43 -2.077412 2 O s 93 1.835584 4 C s 188 -1.700572 7 N s Vector 71 Occ=0.000000D+00 E= 5.544468D-01 MO Center= -1.3D-01, -5.8D-01, 1.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 22.336053 1 C s 97 11.055572 4 C s 72 -10.499711 3 N s 14 8.737173 1 C s 188 -8.600600 7 N s 6 -5.772263 1 C s 43 -3.962437 2 O s 159 3.908557 6 N s 68 -3.865242 3 N s 101 3.164199 4 C s Vector 72 Occ=0.000000D+00 E= 5.700552D-01 MO Center= -3.2D-01, -1.5D-01, 2.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 3.238016 3 N px 97 -2.960663 4 C s 184 2.785331 7 N s 15 -2.508781 1 C px 11 -2.429652 1 C px 10 -2.203446 1 C s 74 2.058431 3 N py 161 -1.996500 6 N py 12 -1.929749 1 C py 216 1.833329 9 H s Vector 73 Occ=0.000000D+00 E= 5.965904D-01 MO Center= -3.1D-01, -5.5D-01, -1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.676016 1 C s 72 -5.690686 3 N s 14 4.768032 1 C s 97 4.764781 4 C s 68 -3.913262 3 N s 99 -3.051602 4 C py 11 -2.712334 1 C px 160 2.697247 6 N px 184 2.496334 7 N s 155 -2.465955 6 N s Vector 74 Occ=0.000000D+00 E= 6.087035D-01 MO Center= 6.9D-01, -2.6D-02, -2.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.010502 7 N s 72 7.681243 3 N s 14 -7.529007 1 C s 97 6.688667 4 C s 101 6.459120 4 C s 68 5.744690 3 N s 159 -5.409562 6 N s 226 -5.004337 10 H s 16 -4.829942 1 C py 130 -4.098509 5 O s Vector 75 Occ=0.000000D+00 E= 6.262174D-01 MO Center= 1.3D-02, -3.2D-01, -1.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.236560 4 C s 159 -11.267953 6 N s 188 9.622258 7 N s 99 -7.507371 4 C py 10 -6.556001 1 C s 72 -6.481803 3 N s 155 -5.344649 6 N s 68 -4.891458 3 N s 161 4.038040 6 N py 160 3.929248 6 N px Vector 76 Occ=0.000000D+00 E= 6.414719D-01 MO Center= -1.3D-01, 6.9D-01, -4.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.606208 6 N s 226 -5.013790 10 H s 216 4.906548 9 H s 73 4.788458 3 N px 97 -4.425403 4 C s 102 -4.119533 4 C px 101 -3.812230 4 C s 161 3.766763 6 N py 98 -2.934780 4 C px 72 -2.328657 3 N s Vector 77 Occ=0.000000D+00 E= 6.651700D-01 MO Center= -1.9D-01, 6.4D-01, 1.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -5.681732 6 N s 72 5.260183 3 N s 216 -5.165576 9 H s 73 -3.662147 3 N px 102 3.620275 4 C px 68 3.534385 3 N s 226 3.450172 10 H s 97 3.306931 4 C s 10 3.287372 1 C s 161 -2.970114 6 N py Vector 78 Occ=0.000000D+00 E= 6.703711D-01 MO Center= 3.9D-01, 7.2D-02, -2.9D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.207360 4 C s 11 -4.370078 1 C px 130 -4.335096 5 O s 101 4.263178 4 C s 188 4.166340 7 N s 68 4.015319 3 N s 43 -3.788254 2 O s 99 3.606399 4 C py 93 -3.258056 4 C s 184 2.947014 7 N s Vector 79 Occ=0.000000D+00 E= 6.968492D-01 MO Center= -7.4D-01, -4.9D-01, -6.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.775058 3 N s 10 -8.604134 1 C s 14 -7.604154 1 C s 184 -4.393770 7 N s 155 -4.256333 6 N s 98 4.060563 4 C px 6 3.187385 1 C s 159 -2.945918 6 N s 73 2.543918 3 N px 43 2.229934 2 O s Vector 80 Occ=0.000000D+00 E= 7.127898D-01 MO Center= 2.2D-02, 2.7D-01, -2.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -5.421309 4 C s 12 4.938452 1 C py 98 3.857668 4 C px 159 -3.058611 6 N s 160 2.959345 6 N px 70 2.867706 3 N py 39 2.496317 2 O s 130 2.485072 5 O s 43 2.193549 2 O s 11 -2.091557 1 C px Vector 81 Occ=0.000000D+00 E= 7.227513D-01 MO Center= 2.0D-01, 4.1D-01, 1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.700343 2 O s 12 2.365677 1 C py 72 -2.346462 3 N s 14 -2.159478 1 C s 184 -1.991061 7 N s 101 1.833174 4 C s 69 -1.650988 3 N px 10 -1.537646 1 C s 206 -1.285618 8 H s 159 1.133110 6 N s Vector 82 Occ=0.000000D+00 E= 7.236079D-01 MO Center= -3.7D-01, -5.2D-01, 1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.275360 4 C s 188 6.708994 7 N s 72 -6.354347 3 N s 14 -6.314528 1 C s 97 5.812747 4 C s 68 -5.150249 3 N s 73 -4.144044 3 N px 98 -3.282695 4 C px 12 3.042000 1 C py 216 -3.033888 9 H s Vector 83 Occ=0.000000D+00 E= 7.414501D-01 MO Center= -2.4D-01, 4.5D-01, -3.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.243045 4 C s 14 -6.109971 1 C s 99 5.412079 4 C py 130 -5.199212 5 O s 97 4.895969 4 C s 155 4.092780 6 N s 159 -3.863126 6 N s 12 3.035696 1 C py 103 -2.736860 4 C py 10 2.564228 1 C s Vector 84 Occ=0.000000D+00 E= 7.675312D-01 MO Center= 1.1D-01, 4.4D-01, 1.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -5.338370 6 N s 68 5.098366 3 N s 101 2.971297 4 C s 43 2.630548 2 O s 11 2.297022 1 C px 72 2.085239 3 N s 98 1.880564 4 C px 99 1.834149 4 C py 155 1.789625 6 N s 188 -1.791384 7 N s Vector 85 Occ=0.000000D+00 E= 7.862997D-01 MO Center= 1.3D-02, -7.7D-02, -3.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.323902 6 N s 101 -5.561896 4 C s 155 -5.585310 6 N s 43 -4.289977 2 O s 14 3.485367 1 C s 11 -3.033308 1 C px 68 -2.938175 3 N s 160 -2.877614 6 N px 15 -2.343918 1 C px 10 2.214953 1 C s Vector 86 Occ=0.000000D+00 E= 7.951631D-01 MO Center= 5.6D-01, -5.4D-01, 2.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.268656 6 N s 97 -4.867931 4 C s 155 -4.405506 6 N s 161 -4.072696 6 N py 12 3.696786 1 C py 43 3.711455 2 O s 99 2.906296 4 C py 226 2.910090 10 H s 68 -2.644549 3 N s 160 -2.563579 6 N px Vector 87 Occ=0.000000D+00 E= 8.181331D-01 MO Center= 1.3D-01, -1.3D-01, 2.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.955681 3 N s 72 -7.160116 3 N s 97 -6.270400 4 C s 159 6.213734 6 N s 160 -5.875171 6 N px 226 4.618386 10 H s 161 -3.193947 6 N py 64 -3.120990 3 N s 73 -3.130843 3 N px 188 -2.970289 7 N s Vector 88 Occ=0.000000D+00 E= 8.311588D-01 MO Center= -3.8D-02, 2.5D-01, 2.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.104423 7 N s 155 8.413235 6 N s 10 -7.120711 1 C s 72 6.828521 3 N s 73 5.730824 3 N px 68 -5.461950 3 N s 160 4.608121 6 N px 216 3.886800 9 H s 188 -3.428859 7 N s 98 -2.878195 4 C px Vector 89 Occ=0.000000D+00 E= 8.387978D-01 MO Center= 1.5D-01, 1.6D-01, -2.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.175935 1 C s 68 -9.194791 3 N s 97 7.915670 4 C s 184 -2.879273 7 N s 12 2.728474 1 C py 130 -2.632610 5 O s 14 2.539786 1 C s 155 -2.499153 6 N s 69 -2.142218 3 N px 161 2.040151 6 N py Vector 90 Occ=0.000000D+00 E= 8.502656D-01 MO Center= 1.2D+00, -6.1D-01, 3.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.215325 7 N s 159 17.295862 6 N s 101 -8.122401 4 C s 14 8.048628 1 C s 97 -6.750906 4 C s 160 -4.916924 6 N px 161 -4.634009 6 N py 10 4.327686 1 C s 226 2.768660 10 H s 43 2.678780 2 O s Vector 91 Occ=0.000000D+00 E= 8.669318D-01 MO Center= 8.2D-01, -2.2D-01, -1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.570894 7 N s 159 -9.441961 6 N s 101 5.712118 4 C s 14 -5.115514 1 C s 68 3.445065 3 N s 184 -2.608053 7 N s 16 -2.542952 1 C py 10 -2.392061 1 C s 43 -2.385622 2 O s 12 -2.200484 1 C py Vector 92 Occ=0.000000D+00 E= 8.908400D-01 MO Center= 3.3D-01, -3.2D-01, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.187717 6 N s 155 -11.067456 6 N s 188 -9.140994 7 N s 184 7.781412 7 N s 97 5.783641 4 C s 101 -5.583656 4 C s 14 5.507768 1 C s 190 -4.458164 7 N py 186 4.284109 7 N py 157 3.000405 6 N py Vector 93 Occ=0.000000D+00 E= 9.249397D-01 MO Center= -1.3D-01, -5.6D-01, -7.8D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.616744 7 N s 159 -9.783963 6 N s 184 -9.496258 7 N s 155 8.063161 6 N s 101 6.081563 4 C s 10 4.837433 1 C s 72 -4.785488 3 N s 14 -4.622807 1 C s 190 4.374964 7 N py 130 -3.791157 5 O s Vector 94 Occ=0.000000D+00 E= 9.397787D-01 MO Center= 1.6D-01, -1.6D-01, 1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.073799 7 N s 10 -8.104621 1 C s 68 6.035840 3 N s 11 -5.955605 1 C px 155 -5.545702 6 N s 185 -5.278233 7 N px 188 3.997526 7 N s 98 3.414814 4 C px 159 -2.967256 6 N s 14 2.714096 1 C s Vector 95 Occ=0.000000D+00 E= 9.594907D-01 MO Center= 7.0D-01, 4.7D-02, 1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.952072 6 N s 188 -11.484890 7 N s 190 -4.510634 7 N py 155 -4.186773 6 N s 43 -4.091874 2 O s 130 4.087038 5 O s 184 4.101791 7 N s 12 -3.955032 1 C py 14 3.889390 1 C s 99 -3.904051 4 C py Vector 96 Occ=0.000000D+00 E= 9.644086D-01 MO Center= -5.1D-02, -1.2D+00, 3.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.789725 2 O s 159 -5.192900 6 N s 12 4.726507 1 C py 184 -4.350792 7 N s 155 3.781702 6 N s 10 -3.070290 1 C s 72 2.964311 3 N s 40 2.360090 2 O px 130 -2.287223 5 O s 99 2.260179 4 C py Vector 97 Occ=0.000000D+00 E= 1.014781D+00 MO Center= -1.8D-02, 3.5D-02, -4.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.653392 7 N s 184 -5.287520 7 N s 155 5.093906 6 N s 159 -3.908316 6 N s 68 3.525568 3 N s 99 3.479512 4 C py 130 -3.130798 5 O s 97 -2.587091 4 C s 14 -2.237296 1 C s 101 2.106120 4 C s Vector 98 Occ=0.000000D+00 E= 1.031550D+00 MO Center= -1.4D-01, -9.7D-02, -6.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.056003 4 C s 155 -5.702171 6 N s 69 -5.460648 3 N px 10 5.366326 1 C s 68 -4.591873 3 N s 184 -4.391919 7 N s 99 -4.204142 4 C py 101 3.488444 4 C s 43 -3.051720 2 O s 72 -2.626179 3 N s Vector 99 Occ=0.000000D+00 E= 1.056377D+00 MO Center= -1.9D-01, 3.2D-01, 4.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -6.358813 4 C py 97 6.236438 4 C s 126 4.525044 5 O s 39 3.896471 2 O s 130 3.878876 5 O s 68 -3.591191 3 N s 155 -3.397078 6 N s 93 -3.254200 4 C s 184 2.808861 7 N s 160 2.784963 6 N px Vector 100 Occ=0.000000D+00 E= 1.076207D+00 MO Center= -2.1D-02, 6.4D-01, 4.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 5.531748 3 N px 130 -5.399432 5 O s 99 4.889234 4 C py 68 4.803748 3 N s 43 -3.622285 2 O s 39 3.427964 2 O s 215 2.879685 9 H s 188 2.570156 7 N s 128 2.386665 5 O py 12 -2.268885 1 C py Vector 101 Occ=0.000000D+00 E= 1.096184D+00 MO Center= 1.7D-01, -2.9D-01, -1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.170222 6 N s 184 -4.570333 7 N s 156 -4.339321 6 N px 10 3.541665 1 C s 43 -2.752148 2 O s 225 2.697817 10 H s 68 2.171390 3 N s 185 2.175598 7 N px 97 -2.151762 4 C s 188 -2.118848 7 N s Vector 102 Occ=0.000000D+00 E= 1.108280D+00 MO Center= 9.1D-04, -2.4D-01, 1.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.393904 7 N s 97 8.094953 4 C s 155 -7.229638 6 N s 68 -6.746031 3 N s 99 -5.581888 4 C py 11 -4.989810 1 C px 156 4.599806 6 N px 159 -4.014089 6 N s 188 3.865601 7 N s 72 -3.756852 3 N s Vector 103 Occ=0.000000D+00 E= 1.117644D+00 MO Center= -4.0D-01, -1.1D+00, -3.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.439045 7 N s 101 7.240907 4 C s 14 -7.123317 1 C s 43 -6.280643 2 O s 16 -6.055215 1 C py 159 -5.577266 6 N s 97 -5.254094 4 C s 68 4.915682 3 N s 10 -3.628869 1 C s 39 3.358604 2 O s Vector 104 Occ=0.000000D+00 E= 1.141222D+00 MO Center= -3.2D-01, -8.5D-01, 1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.020585 7 N s 155 -4.085406 6 N s 101 -3.936872 4 C s 14 3.914725 1 C s 159 3.643930 6 N s 11 -3.503496 1 C px 188 -3.006219 7 N s 16 2.878712 1 C py 39 -2.675671 2 O s 103 1.813987 4 C py Vector 105 Occ=0.000000D+00 E= 1.169380D+00 MO Center= -3.0D-01, -7.9D-01, -1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.335330 1 C s 68 -6.080638 3 N s 101 4.679822 4 C s 97 4.185073 4 C s 126 -3.852478 5 O s 159 -3.282650 6 N s 14 -3.173566 1 C s 39 -3.022307 2 O s 11 -2.655000 1 C px 156 2.648702 6 N px Vector 106 Occ=0.000000D+00 E= 1.179743D+00 MO Center= -3.1D-01, 8.4D-01, -5.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.424068 4 C s 12 6.620320 1 C py 68 -6.626089 3 N s 39 6.194572 2 O s 184 -5.334521 7 N s 10 4.331307 1 C s 69 -3.776087 3 N px 156 3.198721 6 N px 130 -2.890507 5 O s 11 2.626585 1 C px Vector 107 Occ=0.000000D+00 E= 1.221338D+00 MO Center= -3.9D-01, 1.8D+00, -1.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.154909 4 C s 68 -1.952897 3 N s 129 1.850267 5 O pz 12 1.424680 1 C py 133 -1.317254 5 O pz 104 1.308420 4 C pz 72 -1.256638 3 N s 126 -1.256048 5 O s 184 -1.005365 7 N s 10 0.915241 1 C s Vector 108 Occ=0.000000D+00 E= 1.222702D+00 MO Center= -6.9D-02, 8.7D-01, 1.7D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.018310 7 N s 10 -6.258146 1 C s 11 -4.935414 1 C px 68 -4.272797 3 N s 97 3.975507 4 C s 99 -3.346411 4 C py 126 3.005102 5 O s 159 -2.797265 6 N s 12 -2.550348 1 C py 72 2.366591 3 N s Vector 109 Occ=0.000000D+00 E= 1.245159D+00 MO Center= -7.9D-02, 5.3D-01, 9.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.956732 1 C s 188 -6.628920 7 N s 97 -5.289771 4 C s 159 4.581303 6 N s 184 -3.781642 7 N s 14 3.367458 1 C s 70 2.583099 3 N py 126 2.315447 5 O s 161 -2.020091 6 N py 39 -1.996783 2 O s Vector 110 Occ=0.000000D+00 E= 1.275205D+00 MO Center= -2.1D-01, 3.5D-01, -2.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.771310 7 N s 11 -6.882072 1 C px 155 -4.383887 6 N s 39 -3.845764 2 O s 97 3.275451 4 C s 70 3.137255 3 N py 10 -2.886690 1 C s 98 2.690789 4 C px 68 -2.323332 3 N s 188 2.303228 7 N s Vector 111 Occ=0.000000D+00 E= 1.298048D+00 MO Center= -3.3D-01, -1.7D-03, -4.6D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.640368 4 C s 10 -6.832380 1 C s 126 -6.553525 5 O s 159 -6.421943 6 N s 39 5.428776 2 O s 70 -5.320653 3 N py 188 5.346685 7 N s 184 -5.222040 7 N s 11 4.914004 1 C px 155 4.783734 6 N s Vector 112 Occ=0.000000D+00 E= 1.312788D+00 MO Center= -1.9D-03, -3.7D-01, 2.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -9.324560 4 C s 12 8.671915 1 C py 39 7.565528 2 O s 10 4.228556 1 C s 157 3.793400 6 N py 70 3.534621 3 N py 68 -3.493073 3 N s 126 -2.947307 5 O s 99 2.878370 4 C py 188 -2.690911 7 N s Vector 113 Occ=0.000000D+00 E= 1.347745D+00 MO Center= 4.6D-01, -1.6D-01, 1.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.078875 6 N s 184 9.598092 7 N s 10 7.816148 1 C s 157 7.249558 6 N py 188 -6.852582 7 N s 97 -6.108253 4 C s 126 5.505331 5 O s 12 -5.104753 1 C py 99 -3.898875 4 C py 186 3.779664 7 N py Vector 114 Occ=0.000000D+00 E= 1.361156D+00 MO Center= -6.0D-02, -3.5D-01, 3.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.972109 7 N s 99 -3.887674 4 C py 126 3.663702 5 O s 157 3.449454 6 N py 155 -3.169100 6 N s 68 -3.130081 3 N s 39 -3.072614 2 O s 159 1.931283 6 N s 10 1.877591 1 C s 216 -1.780598 9 H s Vector 115 Occ=0.000000D+00 E= 1.393853D+00 MO Center= -4.5D-01, -7.2D-01, 2.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.025545 1 C s 39 5.597372 2 O s 12 5.548202 1 C py 68 -4.714603 3 N s 126 -3.670171 5 O s 159 3.326214 6 N s 188 -3.176054 7 N s 72 -3.156812 3 N s 70 3.124520 3 N py 11 -2.946886 1 C px Vector 116 Occ=0.000000D+00 E= 1.411165D+00 MO Center= -2.4D-01, 1.6D-01, 2.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.071035 4 C s 99 8.276663 4 C py 126 -7.253931 5 O s 68 6.865827 3 N s 10 6.487447 1 C s 155 4.535225 6 N s 159 -4.542824 6 N s 184 -4.352742 7 N s 130 -4.269566 5 O s 101 3.766056 4 C s Vector 117 Occ=0.000000D+00 E= 1.438273D+00 MO Center= -1.7D-01, 3.2D-01, -5.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.923187 4 C s 10 6.507742 1 C s 99 5.798901 4 C py 126 -5.729821 5 O s 155 4.468138 6 N s 226 -4.254201 10 H s 216 4.007537 9 H s 130 -3.633913 5 O s 69 3.511415 3 N px 184 -3.425865 7 N s Vector 118 Occ=0.000000D+00 E= 1.474267D+00 MO Center= -2.2D-01, -1.3D-01, 2.4D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.891630 5 O s 99 8.327832 4 C py 155 8.336266 6 N s 98 -6.841853 4 C px 159 6.094787 6 N s 156 -5.891619 6 N px 184 -3.661655 7 N s 130 -3.407003 5 O s 97 -3.225702 4 C s 10 -2.910690 1 C s Vector 119 Occ=0.000000D+00 E= 1.486131D+00 MO Center= -1.7D-01, -1.1D-01, -1.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.726923 1 C s 99 4.777438 4 C py 68 4.453841 3 N s 126 -4.176845 5 O s 188 -3.292604 7 N s 6 -2.399520 1 C s 24 -2.260809 1 C dxx 161 -2.227569 6 N py 216 -2.080717 9 H s 130 -2.069132 5 O s Vector 120 Occ=0.000000D+00 E= 1.518806D+00 MO Center= 2.4D-01, 5.8D-01, -4.9D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.554529 4 C s 184 6.698200 7 N s 126 6.196998 5 O s 72 -4.722025 3 N s 99 -4.590852 4 C py 93 -4.276500 4 C s 157 4.156346 6 N py 114 -3.807048 4 C dyy 12 -3.317229 1 C py 101 3.157858 4 C s Vector 121 Occ=0.000000D+00 E= 1.540651D+00 MO Center= -1.3D-01, -4.9D-01, 5.1D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.007310 1 C s 97 7.605259 4 C s 68 -6.948498 3 N s 14 5.963478 1 C s 72 -5.964347 3 N s 6 -5.248017 1 C s 24 -5.227066 1 C dxx 70 -4.708382 3 N py 69 -4.477746 3 N px 39 3.954866 2 O s Vector 122 Occ=0.000000D+00 E= 1.553796D+00 MO Center= -4.0D-02, 9.3D-01, 3.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.741953 4 C s 10 7.042946 1 C s 72 -6.862726 3 N s 101 5.438037 4 C s 126 5.309690 5 O s 159 -5.240186 6 N s 93 -5.049127 4 C s 68 -4.880625 3 N s 70 4.626130 3 N py 111 -4.639211 4 C dxx Vector 123 Occ=0.000000D+00 E= 1.579472D+00 MO Center= -1.2D-01, 2.1D-01, -2.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.822174 4 C s 68 -7.315446 3 N s 99 -6.678093 4 C py 126 6.026125 5 O s 69 -5.774489 3 N px 188 5.525683 7 N s 159 -5.347044 6 N s 101 4.293880 4 C s 93 -4.108916 4 C s 155 -3.421098 6 N s Vector 124 Occ=0.000000D+00 E= 1.606822D+00 MO Center= 2.5D-01, 3.1D-01, 3.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.027490 4 C s 155 -9.677657 6 N s 99 -8.571739 4 C py 156 8.470914 6 N px 159 -6.884417 6 N s 188 6.632186 7 N s 126 6.291293 5 O s 225 -5.329050 10 H s 68 -5.141671 3 N s 98 5.139812 4 C px Vector 125 Occ=0.000000D+00 E= 1.653049D+00 MO Center= 6.7D-02, 1.2D-01, 3.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.399080 3 N s 155 -5.940131 6 N s 184 -4.584301 7 N s 69 4.416314 3 N px 156 3.465459 6 N px 215 2.924387 9 H s 11 2.882994 1 C px 64 -2.454319 3 N s 98 2.227127 4 C px 126 -1.847293 5 O s Vector 126 Occ=0.000000D+00 E= 1.662038D+00 MO Center= 2.2D-01, 2.8D-02, 3.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.152247 7 N s 39 2.644410 2 O s 26 -2.127846 1 C dxz 200 -1.791958 7 N dxz 68 1.341538 3 N s 157 1.146688 6 N py 206 -1.066025 8 H s 11 -1.049261 1 C px 187 0.929559 7 N pz 205 -0.825547 8 H s Vector 127 Occ=0.000000D+00 E= 1.728236D+00 MO Center= 4.2D-01, 4.1D-01, 1.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.048087 7 N s 39 -2.475959 2 O s 155 2.156607 6 N s 12 -1.896687 1 C py 11 -1.872693 1 C px 156 -1.697475 6 N px 202 1.454955 7 N dyz 70 1.440227 3 N py 93 -1.422717 4 C s 173 1.315763 6 N dyz Vector 128 Occ=0.000000D+00 E= 1.735727D+00 MO Center= -1.0D-01, 8.4D-01, 2.6D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.261900 3 N s 12 -5.852061 1 C py 69 5.781923 3 N px 10 -4.449628 1 C s 97 -4.082842 4 C s 72 3.754110 3 N s 184 3.675474 7 N s 156 -3.295170 6 N px 155 3.176656 6 N s 99 3.004204 4 C py Vector 129 Occ=0.000000D+00 E= 1.812273D+00 MO Center= 1.9D-01, -3.1D-02, 1.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.944028 3 N s 97 -7.979412 4 C s 184 4.352051 7 N s 10 -3.135585 1 C s 155 3.144027 6 N s 157 2.568257 6 N py 69 2.467516 3 N px 99 2.342635 4 C py 159 2.327373 6 N s 161 -1.946807 6 N py Vector 130 Occ=0.000000D+00 E= 1.851965D+00 MO Center= 3.2D-02, -8.1D-01, 1.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.795864 1 C s 155 -2.711832 6 N s 12 2.665121 1 C py 97 2.569358 4 C s 70 2.241009 3 N py 185 2.091353 7 N px 188 -1.846140 7 N s 184 -1.778320 7 N s 68 -1.743868 3 N s 98 1.659679 4 C px Vector 131 Occ=0.000000D+00 E= 1.871006D+00 MO Center= -4.6D-02, -5.7D-02, 1.1D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.638651 7 N s 10 -7.948366 1 C s 159 -5.155500 6 N s 14 -4.951955 1 C s 11 -4.662342 1 C px 101 4.649491 4 C s 185 -4.123966 7 N px 188 4.012818 7 N s 70 3.813469 3 N py 68 3.786962 3 N s Vector 132 Occ=0.000000D+00 E= 1.932236D+00 MO Center= 2.8D-01, -3.1D-01, 1.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.683038 7 N s 155 -9.093779 6 N s 68 -7.236027 3 N s 157 5.296041 6 N py 186 5.150648 7 N py 159 4.600210 6 N s 97 4.250215 4 C s 188 -4.126215 7 N s 99 -3.676232 4 C py 10 -3.282237 1 C s Vector 133 Occ=0.000000D+00 E= 1.965590D+00 MO Center= 2.4D-01, 3.0D-01, 4.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.104912 7 N s 68 8.198014 3 N s 12 -3.535662 1 C py 186 2.761486 7 N py 188 -2.346718 7 N s 157 2.188658 6 N py 180 -1.925112 7 N s 27 -1.884534 1 C dyy 10 -1.873253 1 C s 126 1.820998 5 O s Vector 134 Occ=0.000000D+00 E= 1.980617D+00 MO Center= -9.8D-03, 2.3D-01, -4.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.340524 3 N s 155 7.155671 6 N s 184 2.981923 7 N s 27 -2.547447 1 C dyy 12 -2.400898 1 C py 159 -2.316604 6 N s 87 -2.102158 3 N dzz 215 -1.834850 9 H s 114 -1.793056 4 C dyy 72 -1.718339 3 N s Vector 135 Occ=0.000000D+00 E= 2.007331D+00 MO Center= 2.1D-01, -2.9D-01, 2.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.715905 7 N s 68 -4.777372 3 N s 11 -4.094580 1 C px 185 -3.893179 7 N px 159 -3.846252 6 N s 155 -3.762884 6 N s 156 3.391279 6 N px 98 2.711443 4 C px 188 2.698471 7 N s 97 2.407289 4 C s Vector 136 Occ=0.000000D+00 E= 2.027967D+00 MO Center= 4.1D-01, 2.7D-01, 1.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.226513 6 N s 68 -11.424048 3 N s 159 -11.476104 6 N s 184 -6.579824 7 N s 188 6.499132 7 N s 101 4.331095 4 C s 72 4.156744 3 N s 225 -4.174361 10 H s 14 -3.883002 1 C s 160 3.871292 6 N px Vector 137 Occ=0.000000D+00 E= 2.055038D+00 MO Center= -7.2D-02, -9.2D-01, -3.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.974549 7 N s 155 -7.199995 6 N s 11 -4.524201 1 C px 185 -3.647179 7 N px 97 2.735586 4 C s 68 -2.494455 3 N s 98 1.979488 4 C px 156 1.937560 6 N px 28 1.874907 1 C dyz 24 -1.760165 1 C dxx Vector 138 Occ=0.000000D+00 E= 2.144352D+00 MO Center= 1.6D-01, -5.9D-02, -2.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 5.023519 9 H s 184 4.563912 7 N s 225 4.069479 10 H s 99 3.576971 4 C py 82 -3.546424 3 N dxx 10 -3.189856 1 C s 126 -3.110622 5 O s 114 2.950184 4 C dyy 39 -2.875212 2 O s 101 -2.528516 4 C s Vector 139 Occ=0.000000D+00 E= 2.151375D+00 MO Center= 3.8D-01, 2.8D-01, 3.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.051655 6 N s 188 -5.488719 7 N s 114 4.873740 4 C dyy 225 3.730209 10 H s 215 3.643632 9 H s 126 -3.219199 5 O s 186 3.060501 7 N py 12 -2.878855 1 C py 172 -2.487822 6 N dyy 72 2.412257 3 N s Vector 140 Occ=0.000000D+00 E= 2.190342D+00 MO Center= -2.2D-01, -1.1D+00, -9.5D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.543822 2 O s 205 -5.928046 8 H s 68 5.401376 3 N s 188 3.683863 7 N s 25 -3.445719 1 C dxy 40 -3.461312 2 O px 184 -3.361965 7 N s 43 -2.406012 2 O s 64 -2.262993 3 N s 114 2.119047 4 C dyy Vector 141 Occ=0.000000D+00 E= 2.227220D+00 MO Center= 2.3D-01, -2.0D-01, -4.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.680058 7 N s 188 -9.059007 7 N s 155 -6.858767 6 N s 159 6.016999 6 N s 68 -5.456783 3 N s 101 -3.607322 4 C s 25 3.083159 1 C dxy 14 2.963964 1 C s 72 2.960544 3 N s 180 -2.686328 7 N s Vector 142 Occ=0.000000D+00 E= 2.240492D+00 MO Center= -2.0D-01, 3.9D-01, 8.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 3.679027 8 H s 188 3.550352 7 N s 159 -3.111137 6 N s 39 -2.887312 2 O s 184 -2.459974 7 N s 155 2.379449 6 N s 115 2.233500 4 C dyz 40 1.718607 2 O px 101 1.616583 4 C s 144 1.609751 5 O dyz Vector 143 Occ=0.000000D+00 E= 2.258227D+00 MO Center= 3.2D-01, -3.8D-01, -2.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.974223 7 N s 184 -5.623179 7 N s 39 -3.892425 2 O s 215 3.718134 9 H s 12 -3.586696 1 C py 14 -3.600231 1 C s 43 -2.682878 2 O s 201 2.509918 7 N dyy 16 -2.318928 1 C py 203 2.171112 7 N dzz Vector 144 Occ=0.000000D+00 E= 2.286408D+00 MO Center= 2.6D-03, -6.3D-01, -3.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.013903 6 N s 27 2.811209 1 C dyy 114 -2.755146 4 C dyy 225 -2.706080 10 H s 184 2.646035 7 N s 215 2.611899 9 H s 24 -2.393394 1 C dxx 70 -2.259841 3 N py 159 -2.088411 6 N s 199 2.052126 7 N dxy Vector 145 Occ=0.000000D+00 E= 2.383012D+00 MO Center= 3.1D-01, 4.5D-01, 3.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.035450 6 N s 225 -5.259793 10 H s 188 -5.192371 7 N s 155 -4.816280 6 N s 72 -4.071202 3 N s 169 3.946764 6 N dxx 112 3.837116 4 C dxy 215 3.725709 9 H s 39 -3.671919 2 O s 151 3.578047 6 N s Vector 146 Occ=0.000000D+00 E= 2.532444D+00 MO Center= -1.6D-01, -1.1D+00, 2.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.007310 2 O s 12 4.981992 1 C py 41 4.255690 2 O py 225 -3.978575 10 H s 27 -2.933654 1 C dyy 6 -2.797515 1 C s 11 2.614076 1 C px 157 2.600813 6 N py 24 -2.388563 1 C dxx 156 2.332051 6 N px Vector 147 Occ=0.000000D+00 E= 2.595984D+00 MO Center= -3.3D-01, -1.1D+00, 1.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.475489 1 C dxy 205 -3.036176 8 H s 159 -2.172088 6 N s 99 -1.848544 4 C py 68 1.755373 3 N s 188 1.669997 7 N s 215 1.657026 9 H s 69 1.639471 3 N px 126 1.546966 5 O s 70 -1.483677 3 N py Vector 148 Occ=0.000000D+00 E= 2.670023D+00 MO Center= -1.3D-01, 1.4D+00, 6.7D-04, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.782282 4 C dxy 159 -2.663498 6 N s 155 2.307745 6 N s 188 2.195411 7 N s 14 -1.921516 1 C s 25 1.647492 1 C dxy 141 1.624902 5 O dxy 101 1.596282 4 C s 172 -1.600979 6 N dyy 127 -1.463902 5 O px Vector 149 Occ=0.000000D+00 E= 2.704292D+00 MO Center= -4.9D-01, 9.3D-01, 3.9D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.323772 5 O s 99 -6.213011 4 C py 128 -5.453471 5 O py 39 -4.953168 2 O s 12 -4.802034 1 C py 93 -3.904061 4 C s 114 -3.582774 4 C dyy 97 -3.282232 4 C s 155 -3.198380 6 N s 14 -3.057345 1 C s Vector 150 Occ=0.000000D+00 E= 2.756039D+00 MO Center= -4.9D-01, -1.0D+00, 8.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.634175 5 O s 184 6.561712 7 N s 39 -4.269443 2 O s 99 -4.091424 4 C py 155 -3.486610 6 N s 10 -3.401650 1 C s 128 -3.148679 5 O py 93 -2.933479 4 C s 25 -2.621166 1 C dxy 11 -2.569151 1 C px Vector 151 Occ=0.000000D+00 E= 2.898942D+00 MO Center= -6.7D-02, 2.7D-01, 5.5D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.446495 4 C pz 69 1.273551 3 N px 9 1.171835 1 C pz 92 -1.014489 4 C pz 73 0.990541 3 N px 215 0.975329 9 H s 216 0.875519 9 H s 5 -0.824284 1 C pz 10 -0.799792 1 C s 100 -0.761196 4 C pz Vector 152 Occ=0.000000D+00 E= 2.931364D+00 MO Center= -1.0D-01, -2.2D-01, -6.7D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.090423 7 N s 9 -1.463457 1 C pz 11 -1.318084 1 C px 96 1.236552 4 C pz 39 -1.183726 2 O s 5 0.983955 1 C pz 10 -0.931350 1 C s 126 0.853092 5 O s 92 -0.821054 4 C pz 43 0.746256 2 O s Vector 153 Occ=0.000000D+00 E= 3.063950D+00 MO Center= -3.6D-01, 2.7D-01, -9.5D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.375780 9 H s 225 -4.143221 10 H s 69 4.034368 3 N px 156 3.597808 6 N px 159 -3.546366 6 N s 188 2.802883 7 N s 184 2.597271 7 N s 39 2.181869 2 O s 72 1.852365 3 N s 27 -1.836875 1 C dyy Vector 154 Occ=0.000000D+00 E= 3.175707D+00 MO Center= -1.4D-01, 3.6D-02, -4.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.881914 2 O s 126 5.858178 5 O s 184 -3.242280 7 N s 43 -3.039844 2 O s 130 -2.074301 5 O s 159 1.882201 6 N s 225 1.734040 10 H s 53 -1.674317 2 O dxx 58 -1.622542 2 O dzz 10 1.573665 1 C s Vector 155 Occ=0.000000D+00 E= 3.234148D+00 MO Center= -2.6D-01, 1.5D+00, -2.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.515074 5 O s 184 6.121360 7 N s 99 -5.607413 4 C py 39 -5.465126 2 O s 155 -5.020876 6 N s 157 2.962579 6 N py 145 -2.743455 5 O dzz 143 -2.729102 5 O dyy 140 -2.595077 5 O dxx 122 -2.495655 5 O s Vector 156 Occ=0.000000D+00 E= 3.258950D+00 MO Center= -1.8D-01, -5.6D-01, -3.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.042242 2 O s 159 -2.964083 6 N s 69 -2.828565 3 N px 114 2.632893 4 C dyy 12 2.591479 1 C py 156 2.492645 6 N px 112 -2.410986 4 C dxy 126 -2.306780 5 O s 225 -2.279345 10 H s 188 2.247626 7 N s Vector 157 Occ=0.000000D+00 E= 3.280100D+00 MO Center= -4.5D-02, 2.8D-01, -1.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.075466 7 N s 10 2.063782 1 C s 107 1.317526 4 C dxz 11 1.087122 1 C px 39 -1.061489 2 O s 20 -1.052165 1 C dxz 159 1.048180 6 N s 188 -0.988462 7 N s 113 -0.873703 4 C dxz 156 -0.788622 6 N px Vector 158 Occ=0.000000D+00 E= 3.308512D+00 MO Center= -1.4D-01, 1.1D-02, 5.7D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.621548 2 O s 184 1.547659 7 N s 188 1.341463 7 N s 68 -1.243245 3 N s 97 1.184479 4 C s 22 1.111721 1 C dyz 11 -1.096046 1 C px 43 -1.080052 2 O s 107 0.957266 4 C dxz 155 -0.926127 6 N s Vector 159 Occ=0.000000D+00 E= 3.366143D+00 MO Center= -1.3D-01, -2.2D-01, 8.9D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.877732 2 O s 10 -1.592207 1 C s 97 1.211237 4 C s 20 1.140038 1 C dxz 205 -1.120191 8 H s 26 -1.112840 1 C dxz 215 -1.017433 9 H s 126 0.946180 5 O s 216 -0.893232 9 H s 22 -0.849004 1 C dyz Vector 160 Occ=0.000000D+00 E= 3.384145D+00 MO Center= -3.2D-01, 1.4D-01, 1.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.795071 4 C s 10 -3.422928 1 C s 68 -2.304356 3 N s 155 -2.295434 6 N s 99 -2.231811 4 C py 184 2.056321 7 N s 95 1.489642 4 C py 11 -1.372809 1 C px 130 1.357419 5 O s 74 -1.333222 3 N py Vector 161 Occ=0.000000D+00 E= 3.407359D+00 MO Center= -8.0D-02, -4.7D-02, -8.0D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.719931 3 N s 97 -4.200868 4 C s 10 -3.954878 1 C s 39 -2.311257 2 O s 12 -2.261380 1 C py 69 2.135073 3 N px 155 1.783134 6 N s 159 1.785585 6 N s 156 -1.771333 6 N px 225 1.720678 10 H s Vector 162 Occ=0.000000D+00 E= 3.441222D+00 MO Center= -6.3D-02, 1.7D-01, -1.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.507008 6 N s 184 -3.677340 7 N s 68 2.733086 3 N s 126 -2.393436 5 O s 25 2.334142 1 C dxy 98 -2.283887 4 C px 99 2.270505 4 C py 156 -2.217355 6 N px 97 -2.030799 4 C s 11 1.972448 1 C px Vector 163 Occ=0.000000D+00 E= 3.471832D+00 MO Center= -8.4D-02, 2.1D-01, 1.9D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.752014 7 N s 155 -2.390828 6 N s 126 2.322041 5 O s 10 -1.987654 1 C s 68 1.847602 3 N s 12 -1.809897 1 C py 98 1.759895 4 C px 112 -1.484545 4 C dxy 39 -1.443681 2 O s 69 1.241548 3 N px Vector 164 Occ=0.000000D+00 E= 3.540898D+00 MO Center= -1.6D-01, 2.6D-01, -5.7D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.574703 3 N s 69 2.251461 3 N px 99 2.166264 4 C py 94 2.075008 4 C px 112 -2.024456 4 C dxy 25 1.916894 1 C dxy 98 1.758861 4 C px 27 -1.620444 1 C dyy 39 1.582786 2 O s 97 -1.483408 4 C s Vector 165 Occ=0.000000D+00 E= 3.558698D+00 MO Center= 1.4D-01, -7.8D-02, 2.3D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.466208 1 C s 69 -2.877381 3 N px 72 -2.784263 3 N s 68 -2.683189 3 N s 159 2.653996 6 N s 70 2.298190 3 N py 155 -2.243221 6 N s 215 -2.082294 9 H s 126 1.893072 5 O s 25 -1.844321 1 C dxy Vector 166 Occ=0.000000D+00 E= 3.582958D+00 MO Center= -1.5D-01, 1.7D-01, 1.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.346494 4 C s 155 -2.870469 6 N s 10 -2.725133 1 C s 70 -2.674332 3 N py 99 -2.453965 4 C py 215 -2.176345 9 H s 39 -2.130481 2 O s 126 2.060267 5 O s 188 1.918185 7 N s 112 1.904425 4 C dxy Vector 167 Occ=0.000000D+00 E= 3.655494D+00 MO Center= 8.4D-02, -8.0D-01, 1.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.878294 7 N s 39 -5.226061 2 O s 155 -3.846891 6 N s 159 -3.746466 6 N s 126 3.439674 5 O s 188 3.432396 7 N s 185 -2.861332 7 N px 7 -2.543941 1 C px 41 -2.515440 2 O py 101 2.484817 4 C s Vector 168 Occ=0.000000D+00 E= 3.674537D+00 MO Center= 1.1D-01, 3.8D-01, -9.8D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -2.782061 5 O s 10 2.643997 1 C s 215 -1.707330 9 H s 95 1.538816 4 C py 188 -1.463602 7 N s 184 -1.414918 7 N s 72 -1.324706 3 N s 159 1.315162 6 N s 114 1.291551 4 C dyy 69 -1.212760 3 N px Vector 169 Occ=0.000000D+00 E= 3.691831D+00 MO Center= 3.0D-01, 9.1D-02, -9.9D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.732510 1 C s 39 -2.595672 2 O s 97 1.723955 4 C s 68 1.684420 3 N s 126 -1.651783 5 O s 8 -1.586412 1 C py 112 -1.536725 4 C dxy 95 1.128991 4 C py 24 -1.101376 1 C dxx 6 -1.044127 1 C s Vector 170 Occ=0.000000D+00 E= 3.768405D+00 MO Center= -1.4D-01, -2.0D-02, 7.8D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.660660 4 C s 10 2.421064 1 C s 68 -2.085726 3 N s 155 -1.881530 6 N s 99 -1.841011 4 C py 126 1.826400 5 O s 156 1.822836 6 N px 225 -1.365454 10 H s 159 -1.324340 6 N s 69 -1.114949 3 N px Vector 171 Occ=0.000000D+00 E= 3.796288D+00 MO Center= -1.0D+00, -1.9D+00, 3.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.156224 5 O s 159 -1.995589 6 N s 12 -1.797387 1 C py 155 -1.743821 6 N s 184 1.725792 7 N s 188 1.673892 7 N s 10 -1.571134 1 C s 39 -1.340590 2 O s 25 1.285709 1 C dxy 99 -1.274779 4 C py Vector 172 Occ=0.000000D+00 E= 3.850944D+00 MO Center= -4.4D-01, -1.4D-01, 2.5D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.445549 3 N s 99 3.560573 4 C py 69 3.193083 3 N px 97 -3.016751 4 C s 126 -3.029087 5 O s 10 -2.998371 1 C s 155 2.933873 6 N s 72 2.750453 3 N s 12 -2.571312 1 C py 156 -2.002576 6 N px Vector 173 Occ=0.000000D+00 E= 3.910353D+00 MO Center= 2.9D-01, 6.9D-01, -5.8D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.512004 4 C s 184 2.951778 7 N s 112 -2.279159 4 C dxy 226 -2.015525 10 H s 188 1.908285 7 N s 157 1.886908 6 N py 93 -1.804874 4 C s 111 -1.638761 4 C dxx 160 1.642042 6 N px 70 1.450034 3 N py Vector 174 Occ=0.000000D+00 E= 3.949721D+00 MO Center= 9.8D-01, -2.0D-01, 4.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.026832 7 N s 155 -1.128929 6 N s 183 -1.098227 7 N pz 188 1.086727 7 N s 39 -1.059926 2 O s 11 -0.995966 1 C px 97 0.886547 4 C s 179 0.878735 7 N pz 68 -0.840075 3 N s 101 0.785185 4 C s Vector 175 Occ=0.000000D+00 E= 3.995429D+00 MO Center= -5.4D-01, -1.0D+00, 1.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.135606 3 N s 155 3.631367 6 N s 99 3.354542 4 C py 184 -3.304105 7 N s 126 -2.736558 5 O s 97 -2.571177 4 C s 69 2.462003 3 N px 11 1.999123 1 C px 188 -1.695269 7 N s 72 1.611248 3 N s Vector 176 Occ=0.000000D+00 E= 4.057761D+00 MO Center= -2.7D-01, -2.4D-02, -7.5D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.051875 3 N s 25 1.685011 1 C dxy 39 -1.625504 2 O s 69 1.482875 3 N px 216 1.313791 9 H s 12 -1.259246 1 C py 73 1.163530 3 N px 226 -1.146390 10 H s 72 1.044157 3 N s 160 0.771100 6 N px Vector 177 Occ=0.000000D+00 E= 4.078351D+00 MO Center= -3.1D-01, -5.6D-02, -8.8D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.206036 1 C s 25 1.515127 1 C dxy 97 1.451982 4 C s 215 -1.301831 9 H s 72 -1.259595 3 N s 70 -1.238661 3 N py 39 -1.106313 2 O s 69 -1.045794 3 N px 67 -0.987312 3 N pz 99 -0.969179 4 C py Vector 178 Occ=0.000000D+00 E= 4.101433D+00 MO Center= 8.2D-01, 4.0D-02, 2.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.377972 1 C dxy 39 -1.291674 2 O s 157 1.065787 6 N py 184 1.026572 7 N s 154 -0.988064 6 N pz 158 0.884461 6 N pz 27 0.790234 1 C dyy 183 0.786805 7 N pz 159 0.777755 6 N s 150 0.755506 6 N pz Vector 179 Occ=0.000000D+00 E= 4.142532D+00 MO Center= 1.5D-01, 3.0D-01, -3.0D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.411615 3 N s 98 -2.654152 4 C px 155 2.483594 6 N s 12 -2.333060 1 C py 157 2.096993 6 N py 159 2.071088 6 N s 126 -2.038173 5 O s 156 -2.021228 6 N px 99 1.880522 4 C py 69 1.865580 3 N px Vector 180 Occ=0.000000D+00 E= 4.181775D+00 MO Center= -7.2D-01, -1.5D+00, 1.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -2.838748 4 C s 72 2.605949 3 N s 184 -1.777289 7 N s 101 -1.544957 4 C s 206 1.456737 8 H s 99 1.318141 4 C py 225 1.319556 10 H s 39 -1.247734 2 O s 68 1.248744 3 N s 111 1.194444 4 C dxx Vector 181 Occ=0.000000D+00 E= 4.234007D+00 MO Center= -1.1D+00, -4.6D-01, 8.5D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.657893 1 C s 27 1.942929 1 C dyy 70 1.850563 3 N py 184 -1.736272 7 N s 99 1.646000 4 C py 126 -1.588568 5 O s 12 1.550306 1 C py 159 1.498154 6 N s 83 1.457554 3 N dxy 157 -1.430906 6 N py Vector 182 Occ=0.000000D+00 E= 4.242497D+00 MO Center= 5.1D-01, -2.8D-02, 3.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.386806 6 N s 68 4.315767 3 N s 99 2.687231 4 C py 156 -2.643684 6 N px 114 -2.536506 4 C dyy 69 2.081043 3 N px 226 1.975710 10 H s 93 -1.890985 4 C s 95 1.808561 4 C py 12 -1.631818 1 C py Vector 183 Occ=0.000000D+00 E= 4.311325D+00 MO Center= 5.5D-01, 6.3D-01, -1.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.436617 4 C s 68 -4.831767 3 N s 156 3.424743 6 N px 69 -3.353391 3 N px 155 -2.809134 6 N s 99 -2.521925 4 C py 114 2.477477 4 C dyy 112 -2.184836 4 C dxy 10 2.063826 1 C s 184 -1.595058 7 N s Vector 184 Occ=0.000000D+00 E= 4.870688D+00 MO Center= 2.2D-01, 5.2D-02, 1.8D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.494067 7 N s 80 1.302105 3 N dyz 167 1.034720 6 N dyz 86 -0.888161 3 N dyz 11 -0.851134 1 C px 173 -0.846490 6 N dyz 196 0.786499 7 N dyz 202 -0.710408 7 N dyz 70 0.671133 3 N py 97 0.577789 4 C s Vector 185 Occ=0.000000D+00 E= 4.905969D+00 MO Center= 1.1D+00, -3.9D-02, 2.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.218498 6 N dxz 6 1.169303 1 C s 10 -1.116527 1 C s 184 -1.110779 7 N s 194 0.953586 7 N dxz 24 0.936475 1 C dxx 97 -0.930927 4 C s 171 -0.876313 6 N dxz 196 0.844978 7 N dyz 68 0.840552 3 N s Vector 186 Occ=0.000000D+00 E= 4.914604D+00 MO Center= 8.9D-01, -3.5D-01, 1.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.191392 1 C s 184 -3.148524 7 N s 24 2.362830 1 C dxx 27 2.188597 1 C dyy 181 1.898850 7 N px 185 1.882886 7 N px 10 -1.710945 1 C s 198 -1.578212 7 N dxx 43 1.525099 2 O s 7 1.475251 1 C px Vector 187 Occ=0.000000D+00 E= 4.951070D+00 MO Center= 2.7D-01, -1.8D-01, 1.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.010492 1 C s 97 -2.393210 4 C s 184 -2.387355 7 N s 155 1.749870 6 N s 93 1.450778 4 C s 66 -1.298509 3 N py 83 -1.227425 3 N dxy 95 -1.173411 4 C py 6 -1.030343 1 C s 196 0.913707 7 N dyz Vector 188 Occ=0.000000D+00 E= 4.960384D+00 MO Center= 8.6D-01, -4.5D-01, 1.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.692766 1 C s 97 -1.642757 4 C s 155 1.402701 6 N s 184 -1.341276 7 N s 196 -1.213228 7 N dyz 194 1.137541 7 N dxz 200 -0.841564 7 N dxz 202 0.828148 7 N dyz 6 -0.746020 1 C s 93 0.704464 4 C s Vector 189 Occ=0.000000D+00 E= 5.001927D+00 MO Center= 2.5D-01, 3.5D-01, 4.1D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.499587 4 C s 184 1.241140 7 N s 167 1.228887 6 N dyz 155 -1.171637 6 N s 10 -1.162601 1 C s 80 -1.106153 3 N dyz 70 -1.024856 3 N py 86 1.007474 3 N dyz 173 -1.006274 6 N dyz 68 -0.953881 3 N s Vector 190 Occ=0.000000D+00 E= 5.050059D+00 MO Center= -6.2D-01, -9.0D-02, 1.4D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.607093 7 N s 68 1.881165 3 N s 78 1.639204 3 N dxz 84 -1.525234 3 N dxz 69 1.458087 3 N px 10 -1.221627 1 C s 12 -0.825343 1 C py 157 0.826403 6 N py 27 -0.685248 1 C dyy 186 0.606344 7 N py Vector 191 Occ=0.000000D+00 E= 5.074558D+00 MO Center= 6.7D-01, 6.0D-02, 7.9D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.204966 6 N dxz 171 -1.206888 6 N dxz 184 1.147063 7 N s 194 -1.098541 7 N dxz 200 1.067665 7 N dxz 97 -1.029980 4 C s 10 -0.846049 1 C s 26 0.790945 1 C dxz 80 0.718413 3 N dyz 68 0.681078 3 N s Vector 192 Occ=0.000000D+00 E= 5.088046D+00 MO Center= 1.4D-01, 4.5D-01, 6.3D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.839245 3 N s 184 2.851899 7 N s 97 -2.364276 4 C s 157 2.144569 6 N py 188 -2.138332 7 N s 159 1.932416 6 N s 186 1.744914 7 N py 10 -1.592205 1 C s 126 1.549595 5 O s 155 -1.400171 6 N s Vector 193 Occ=0.000000D+00 E= 5.111715D+00 MO Center= 1.2D-01, -5.0D-01, -1.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.697195 3 N s 184 2.286005 7 N s 10 -2.199560 1 C s 155 1.874371 6 N s 188 1.658200 7 N s 97 -1.438902 4 C s 185 -1.441237 7 N px 159 -1.377191 6 N s 215 -1.240903 9 H s 25 -1.052468 1 C dxy Vector 194 Occ=0.000000D+00 E= 5.129890D+00 MO Center= -2.8D-01, -5.2D-01, -1.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.237688 3 N s 69 1.615218 3 N px 184 -1.554831 7 N s 215 1.454576 9 H s 99 1.395660 4 C py 64 -1.237658 3 N s 82 -1.217590 3 N dxx 155 -1.093125 6 N s 6 -1.008074 1 C s 12 -0.879159 1 C py Vector 195 Occ=0.000000D+00 E= 5.142986D+00 MO Center= 6.0D-01, -1.0D-02, 9.5D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.316494 6 N s 170 -2.040760 6 N dxy 157 1.609015 6 N py 156 -1.558752 6 N px 93 -1.474055 4 C s 126 1.436500 5 O s 14 -1.403279 1 C s 98 -1.386501 4 C px 101 1.293509 4 C s 186 1.237752 7 N py Vector 196 Occ=0.000000D+00 E= 5.206691D+00 MO Center= -4.1D-01, 2.0D+00, -2.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.488688 5 O pz 121 -1.203205 5 O pz 129 -0.872923 5 O pz 10 0.622500 1 C s 133 0.503376 5 O pz 171 0.481162 6 N dxz 84 -0.477294 3 N dxz 104 -0.469915 4 C pz 78 0.423294 3 N dxz 165 -0.378288 6 N dxz Vector 197 Occ=0.000000D+00 E= 5.236677D+00 MO Center= -9.5D-02, 1.5D-01, 1.9D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.642439 7 N s 83 -2.646535 3 N dxy 99 -2.085843 4 C py 126 1.920997 5 O s 170 -1.852304 6 N dxy 77 1.529716 3 N dxy 12 -1.374586 1 C py 157 1.305595 6 N py 185 -1.266533 7 N px 43 -1.182456 2 O s Vector 198 Occ=0.000000D+00 E= 5.274858D+00 MO Center= 4.6D-01, -1.3D-01, 1.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.452117 6 N s 184 -4.926139 7 N s 159 -3.560544 6 N s 188 2.702018 7 N s 186 -2.511710 7 N py 12 2.144075 1 C py 39 1.643377 2 O s 68 1.606219 3 N s 199 1.516669 7 N dxy 190 1.484702 7 N py Vector 199 Occ=0.000000D+00 E= 5.294348D+00 MO Center= 6.4D-03, -4.1D-01, 6.2D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.611305 7 N s 155 -3.934514 6 N s 185 -1.655926 7 N px 126 1.448062 5 O s 11 -1.416878 1 C px 97 1.412793 4 C s 98 1.378381 4 C px 188 1.330793 7 N s 68 1.178496 3 N s 199 -1.172402 7 N dxy Vector 200 Occ=0.000000D+00 E= 5.319061D+00 MO Center= 9.8D-01, 1.2D-01, 9.3D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.910579 6 N s 101 1.781498 4 C s 188 1.737346 7 N s 99 1.643006 4 C py 11 -1.503467 1 C px 97 1.424538 4 C s 14 -1.355859 1 C s 186 -1.283838 7 N py 93 -1.266121 4 C s 170 -1.191197 6 N dxy Vector 201 Occ=0.000000D+00 E= 5.390768D+00 MO Center= -2.3D-01, 1.0D+00, -1.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.428405 7 N s 10 2.235421 1 C s 159 1.887484 6 N s 14 1.728225 1 C s 11 1.481904 1 C px 70 -1.353924 3 N py 101 -1.358341 4 C s 98 -1.239760 4 C px 97 -1.207085 4 C s 83 -1.123897 3 N dxy Vector 202 Occ=0.000000D+00 E= 5.595761D+00 MO Center= 9.2D-01, -4.4D-01, 1.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.274036 7 N s 155 -3.579450 6 N s 159 3.066480 6 N s 188 -2.808374 7 N s 25 2.190713 1 C dxy 101 -2.065800 4 C s 180 -2.006663 7 N s 97 -1.884181 4 C s 203 -1.565531 7 N dzz 225 1.553035 10 H s Vector 203 Occ=0.000000D+00 E= 5.730246D+00 MO Center= 1.9D-01, 1.7D-01, 1.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.709269 9 H s 72 2.483256 3 N s 112 -2.018293 4 C dxy 152 1.764765 6 N px 10 -1.712841 1 C s 184 1.670098 7 N s 159 -1.573297 6 N s 225 -1.544431 10 H s 69 1.514642 3 N px 65 1.416725 3 N px Vector 204 Occ=0.000000D+00 E= 5.791778D+00 MO Center= -9.8D-02, 3.1D-02, 1.9D-04, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.921892 7 N s 159 -2.467653 6 N s 98 1.812730 4 C px 114 -1.772787 4 C dyy 97 1.669336 4 C s 126 1.630920 5 O s 170 1.558460 6 N dxy 225 -1.542435 10 H s 156 1.504558 6 N px 112 -1.477037 4 C dxy Vector 205 Occ=0.000000D+00 E= 5.823853D+00 MO Center= 9.0D-02, -1.3D+00, 3.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.868320 7 N s 27 -1.370072 1 C dyy 12 -1.193223 1 C py 205 -1.166698 8 H s 11 -1.157396 1 C px 159 -1.135466 6 N s 153 1.075843 6 N py 36 -1.027498 2 O px 25 -0.985440 1 C dxy 182 0.961625 7 N py Vector 206 Occ=0.000000D+00 E= 5.903598D+00 MO Center= -1.9D-01, -1.3D-01, -5.5D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.340371 6 N s 112 2.276902 4 C dxy 184 -2.079283 7 N s 11 1.565903 1 C px 7 1.480376 1 C px 25 1.451432 1 C dxy 188 -1.352798 7 N s 27 -1.285771 1 C dyy 82 1.280893 3 N dxx 114 -1.202178 4 C dyy Vector 207 Occ=0.000000D+00 E= 5.984759D+00 MO Center= 2.8D-01, 3.8D-01, 2.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.661220 3 N s 225 3.225924 10 H s 155 -2.836947 6 N s 215 -2.766112 9 H s 170 -2.383604 6 N dxy 82 1.702980 3 N dxx 159 1.566989 6 N s 156 -1.528247 6 N px 226 1.498314 10 H s 160 -1.455456 6 N px Vector 208 Occ=0.000000D+00 E= 6.265251D+00 MO Center= -2.9D-01, -1.7D+00, -1.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.282002 3 N s 155 2.038716 6 N s 27 -1.861852 1 C dyy 8 1.523251 1 C py 37 1.523712 2 O py 25 -1.298273 1 C dxy 36 1.301268 2 O px 7 1.086502 1 C px 170 1.075160 6 N dxy 114 -0.994610 4 C dyy Vector 209 Occ=0.000000D+00 E= 6.600107D+00 MO Center= -3.6D-01, 1.7D+00, -2.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.329027 4 C dyy 95 2.823929 4 C py 124 2.352484 5 O py 112 -2.301420 4 C dxy 93 2.168304 4 C s 126 -1.716972 5 O s 143 -1.659704 5 O dyy 155 -1.537437 6 N s 128 1.463996 5 O py 159 1.281320 6 N s Vector 210 Occ=0.000000D+00 E= 6.843292D+00 MO Center= -4.9D-01, 2.3D+00, -3.3D-02, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.869156 5 O dxz 142 -0.977777 5 O dxz 138 0.592685 5 O dyz 113 0.500780 4 C dxz 144 -0.310149 5 O dyz 86 0.225536 3 N dyz 171 0.169942 6 N dxz 173 -0.167862 6 N dyz 158 -0.148303 6 N pz 115 0.143590 4 C dyz Vector 211 Occ=0.000000D+00 E= 6.904396D+00 MO Center= -4.9D-01, 1.7D+00, -3.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 -1.187472 4 C dyy 112 1.178328 4 C dxy 126 0.998830 5 O s 139 -0.852190 5 O dzz 134 0.833176 5 O dxx 95 -0.812863 4 C py 159 -0.792515 6 N s 188 0.788634 7 N s 99 -0.778193 4 C py 93 -0.649396 4 C s Vector 212 Occ=0.000000D+00 E= 6.923446D+00 MO Center= -4.6D-01, -1.7D+00, -5.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.021520 1 C dxy 47 -0.810543 2 O dxx 52 0.810545 2 O dzz 49 -0.736834 2 O dxz 24 -0.717486 1 C dxx 27 0.608057 1 C dyy 184 -0.599693 7 N s 58 -0.584510 2 O dzz 85 0.576889 3 N dyy 70 -0.564779 3 N py Vector 213 Occ=0.000000D+00 E= 6.968350D+00 MO Center= -4.7D-01, -2.2D+00, -5.4D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.930871 2 O dyz 184 -1.500800 7 N s 57 -1.337684 2 O dyz 68 0.826931 3 N s 11 0.716534 1 C px 28 -0.658627 1 C dyz 97 -0.522212 4 C s 42 -0.488336 2 O pz 27 0.425565 1 C dyy 39 -0.414847 2 O s Vector 214 Occ=0.000000D+00 E= 7.086337D+00 MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.912286 5 O dyz 144 -1.423951 5 O dyz 115 -0.997989 4 C dyz 136 -0.594457 5 O dxz 129 0.540065 5 O pz 142 0.444402 5 O dxz 113 0.359028 4 C dxz 84 -0.294188 3 N dxz 171 0.259682 6 N dxz 215 0.244183 9 H s Vector 215 Occ=0.000000D+00 E= 7.133972D+00 MO Center= -4.7D-01, -2.3D+00, -5.1D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.195440 2 O s 25 -1.674609 1 C dxy 205 -1.408218 8 H s 49 1.368352 2 O dxz 24 -1.244128 1 C dxx 40 -1.217761 2 O px 48 1.131000 2 O dxy 55 -1.014545 2 O dxz 41 0.987268 2 O py 54 -0.975270 2 O dxy Vector 216 Occ=0.000000D+00 E= 7.277467D+00 MO Center= -4.8D-01, -3.6D-01, -3.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.433061 2 O s 126 3.448332 5 O s 114 -1.640615 4 C dyy 128 -1.616477 5 O py 27 -1.493507 1 C dyy 159 -1.370666 6 N s 41 1.233045 2 O py 48 -1.225813 2 O dxy 54 1.231112 2 O dxy 111 -1.231656 4 C dxx Vector 217 Occ=0.000000D+00 E= 7.306749D+00 MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.356214 4 C dxy 135 -1.703013 5 O dxy 141 1.633735 5 O dxy 184 -1.106712 7 N s 127 -1.063648 5 O px 159 0.966278 6 N s 114 0.907083 4 C dyy 111 -0.684949 4 C dxx 64 -0.663407 3 N s 151 0.623768 6 N s Vector 218 Occ=0.000000D+00 E= 7.369641D+00 MO Center= -4.9D-01, 8.6D-03, -3.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.587727 5 O s 39 -4.715447 2 O s 99 -2.754904 4 C py 128 -2.317022 5 O py 184 2.227439 7 N s 114 -2.161379 4 C dyy 12 -1.911616 1 C py 159 -1.809991 6 N s 111 -1.649779 4 C dxx 27 1.632161 1 C dyy Vector 219 Occ=0.000000D+00 E= 7.420899D+00 MO Center= -4.7D-01, -1.9D+00, -5.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.153128 5 O s 39 -2.868235 2 O s 12 -2.706125 1 C py 41 -2.247823 2 O py 27 1.508294 1 C dyy 99 -1.455002 4 C py 114 -1.444998 4 C dyy 40 -1.374509 2 O px 128 -1.314972 5 O py 205 -1.320563 8 H s Vector 220 Occ=0.000000D+00 E= 8.782507D+00 MO Center= -5.6D-02, -8.4D-01, 4.4D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.025940 1 C s 6 5.508195 1 C s 97 3.467156 4 C s 18 -3.077069 1 C dxx 23 -3.080076 1 C dzz 21 -3.047213 1 C dyy 27 -3.011493 1 C dyy 24 -2.957198 1 C dxx 29 -2.897886 1 C dzz 72 -2.107653 3 N s Vector 221 Occ=0.000000D+00 E= 8.871627D+00 MO Center= -1.3D-01, 1.0D+00, -6.9D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.031410 4 C s 93 5.437140 4 C s 159 -3.790778 6 N s 114 -3.193727 4 C dyy 188 3.176835 7 N s 108 -3.050379 4 C dyy 110 -3.014492 4 C dzz 105 -2.988129 4 C dxx 116 -2.840104 4 C dzz 111 -2.815205 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273192D+01 MO Center= 1.1D+00, -1.0D-01, 1.6D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.001803 7 N s 155 -6.049897 6 N s 188 -4.996483 7 N s 180 4.748610 7 N s 159 4.386408 6 N s 151 -3.946917 6 N s 14 2.771292 1 C s 101 -2.488018 4 C s 192 -2.427870 7 N dxx 197 -2.436781 7 N dzz Vector 223 Occ=0.000000D+00 E= 1.280153D+01 MO Center= -8.7D-01, 2.4D-02, 2.3D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.748845 3 N s 64 6.444398 3 N s 81 -3.267582 3 N dzz 79 -3.226487 3 N dyy 76 -3.201605 3 N dxx 82 -2.990396 3 N dxx 85 -2.922618 3 N dyy 87 -2.809440 3 N dzz 72 -1.942420 3 N s 60 -1.881887 3 N s Vector 224 Occ=0.000000D+00 E= 1.287372D+01 MO Center= 1.2D+00, 7.3D-02, 1.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.187282 6 N s 155 4.976777 6 N s 180 4.756015 7 N s 184 4.098803 7 N s 166 -2.507563 6 N dyy 168 -2.464451 6 N dzz 163 -2.425394 6 N dxx 195 -2.205484 7 N dyy 172 -2.136198 6 N dyy 197 -2.131232 7 N dzz Vector 225 Occ=0.000000D+00 E= 1.766720D+01 MO Center= -4.7D-01, -1.9D+00, -5.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.302149 2 O s 39 6.146234 2 O s 50 -3.167533 2 O dyy 47 -3.148466 2 O dxx 52 -3.161365 2 O dzz 53 -2.649592 2 O dxx 56 -2.646721 2 O dyy 58 -2.640396 2 O dzz 122 2.497586 5 O s 43 -2.342704 2 O s Vector 226 Occ=0.000000D+00 E= 1.777803D+01 MO Center= -5.0D-01, 1.9D+00, -3.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.953396 5 O s 122 7.065964 5 O s 137 -3.171877 5 O dyy 134 -3.153637 5 O dxx 139 -3.159196 5 O dzz 39 -2.817886 2 O s 99 -2.792634 4 C py 140 -2.792972 5 O dxx 145 -2.790343 5 O dzz 143 -2.656594 5 O dyy Vector 227 Occ=0.000000D+00 E= 3.577128D+01 MO Center= -1.1D-01, 9.0D-01, -3.7D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.751324 4 C s 93 4.842278 4 C s 159 -4.461908 6 N s 89 -4.298664 4 C s 188 3.798047 7 N s 10 -3.234483 1 C s 111 -3.205148 4 C dxx 114 -3.184985 4 C dyy 116 -3.184721 4 C dzz 110 -2.712337 4 C dzz Vector 228 Occ=0.000000D+00 E= 3.582704D+01 MO Center= -5.9D-02, -7.5D-01, 4.8D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.115022 1 C s 97 5.186359 4 C s 6 4.969289 1 C s 2 -4.307449 1 C s 29 -3.191174 1 C dzz 27 -3.050385 1 C dyy 24 -3.001489 1 C dxx 23 -2.717753 1 C dzz 18 -2.612042 1 C dxx 21 -2.590228 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.022728D+01 MO Center= 8.2D-01, -2.7D-01, 1.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.625055 7 N s 180 4.133962 7 N s 188 -3.616422 7 N s 176 -3.421264 7 N s 68 3.213387 3 N s 155 3.079177 6 N s 151 2.680681 6 N s 147 -2.138076 6 N s 201 -2.109922 7 N dyy 203 -2.052690 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.120689D+01 MO Center= 9.2D-01, 5.8D-02, 1.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.169547 6 N s 184 -7.138226 7 N s 188 5.655892 7 N s 159 -4.924070 6 N s 68 3.828901 3 N s 147 -3.176043 6 N s 101 3.069268 4 C s 151 3.061978 6 N s 180 -2.887432 7 N s 14 -2.866306 1 C s Vector 231 Occ=0.000000D+00 E= 5.128790D+01 MO Center= -3.1D-01, 2.0D-01, 2.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.130989 3 N s 155 -4.313891 6 N s 64 4.115851 3 N s 60 -3.814688 3 N s 159 3.097106 6 N s 82 -2.835719 3 N dxx 72 -2.757323 3 N s 85 -2.671197 3 N dyy 151 -2.608890 6 N s 87 -2.519435 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.703629D+01 MO Center= -4.8D-01, 1.5D-01, -4.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.356535 5 O s 39 4.011402 2 O s 122 3.719814 5 O s 35 3.651517 2 O s 118 -3.157473 5 O s 31 -2.978712 2 O s 117 1.976655 5 O s 30 1.862943 2 O s 140 -1.852567 5 O dxx 145 -1.857454 5 O dzz Vector 233 Occ=0.000000D+00 E= 6.736721D+01 MO Center= -4.8D-01, -1.3D-01, -4.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.117602 5 O s 39 -5.363795 2 O s 35 -3.734307 2 O s 122 3.373709 5 O s 31 3.182167 2 O s 118 -2.992563 5 O s 184 2.655217 7 N s 99 -2.443748 4 C py 155 -2.279424 6 N s 30 -1.982205 2 O s center of mass -------------- x = 0.02120778 y = 0.02120930 z = -0.00774175 moments of inertia (a.u.) ------------------ 803.362588396524 -7.282133423005 -2.215329313496 -7.282133423005 237.265247716270 2.446524074011 -2.215329313496 2.446524074011 1038.398982587219 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.810799 -0.383585 -0.383585 -0.043628 1 0 1 0 -0.923076 -0.442603 -0.442603 -0.037870 1 0 0 1 0.246196 0.174865 0.174865 -0.103534 2 2 0 0 -23.594354 -78.966710 -78.966710 134.339066 2 1 1 0 8.165626 -2.562067 -2.562067 13.289759 2 1 0 1 -0.660603 -0.627775 -0.627775 0.594948 2 0 2 0 -36.518398 -225.392181 -225.392181 414.265964 2 0 1 1 -1.630536 0.790844 0.790844 -3.212225 2 0 0 2 -29.659592 -15.318985 -15.318985 0.978377 Line search: step= 1.00 grad=-1.2D-05 hess= 2.3D-06 energy= -392.700743 mode=downhill new step= 2.58 predicted energy= -392.700749 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 3 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.05208171 -1.04574311 0.00280597 2 O 8.0000 -0.47486491 -2.31355269 -0.05599265 3 N 7.0000 -0.90454901 0.03379467 0.01766914 4 C 6.0000 -0.12051031 1.19702503 -0.00662243 5 O 8.0000 -0.49288732 2.34521646 -0.03261051 6 N 7.0000 1.14014110 0.67368610 0.00846139 7 N 7.0000 1.18112047 -0.70585537 0.02021427 8 H 1.0000 -1.27315775 -2.43006594 0.46635418 9 H 1.0000 -1.89348679 0.03886259 -0.15826688 10 H 1.0000 1.98928214 1.20688037 0.00563632 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.4308912319 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0717044369 -0.0225698634 -0.1768533232 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 287.5 Time prior to 1st pass: 287.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7007182268 -6.95D+02 6.11D-05 2.06D-04 294.8 d= 0,ls=0.0,diis 2 -392.7007478948 -2.97D-05 1.41D-05 6.68D-06 301.9 d= 0,ls=0.0,diis 3 -392.7007490919 -1.20D-06 4.74D-06 3.40D-06 309.0 d= 0,ls=0.0,diis 4 -392.7007493831 -2.91D-07 2.37D-06 3.30D-07 315.9 Total DFT energy = -392.700749383144 One electron energy = -1133.918970361895 Coulomb energy = 488.607270890071 Exchange-Corr. energy = -49.819941143174 Nuclear repulsion energy = 302.430891231853 Numeric. integr. density = 52.000000194043 Total iterative time = 28.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970261D+01 MO Center= -4.7D-01, -2.3D+00, -5.6D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553966 2 O s 31 0.464508 2 O s Vector 2 Occ=2.000000D+00 E=-1.960429D+01 MO Center= -4.9D-01, 2.3D+00, -3.3D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553954 5 O s 118 0.464626 5 O s 126 0.029011 5 O s Vector 3 Occ=2.000000D+00 E=-1.482534D+01 MO Center= 1.1D+00, 6.7D-01, 8.5D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560351 6 N s 147 0.458802 6 N s 155 0.039314 6 N s Vector 4 Occ=2.000000D+00 E=-1.482266D+01 MO Center= -9.0D-01, 3.4D-02, 1.8D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560342 3 N s 60 0.458804 3 N s 68 0.038295 3 N s Vector 5 Occ=2.000000D+00 E=-1.479338D+01 MO Center= 1.2D+00, -7.1D-01, 2.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560363 7 N s 176 0.458778 7 N s 184 0.041421 7 N s 188 -0.030842 7 N s Vector 6 Occ=2.000000D+00 E=-1.069441D+01 MO Center= -5.2D-02, -1.0D+00, 2.8D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566486 1 C s 2 0.453240 1 C s 10 0.067818 1 C s 6 0.028049 1 C s Vector 7 Occ=2.000000D+00 E=-1.069249D+01 MO Center= -1.2D-01, 1.2D+00, -6.6D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566495 4 C s 89 0.453288 4 C s 97 0.068822 4 C s 93 0.026682 4 C s Vector 8 Occ=2.000000D+00 E=-1.257693D+00 MO Center= -2.4D-01, -1.3D+00, 1.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.391041 2 O s 39 0.242146 2 O s 6 0.209292 1 C s 64 0.161868 3 N s 180 0.148414 7 N s 151 0.140617 6 N s 31 -0.133722 2 O s 93 0.103066 4 C s 10 0.095935 1 C s 2 -0.087494 1 C s Vector 9 Occ=2.000000D+00 E=-1.210747D+00 MO Center= -7.1D-02, -6.2D-03, 6.2D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.292765 2 O s 151 -0.228066 6 N s 122 -0.219259 5 O s 39 0.213047 2 O s 93 -0.202923 4 C s 126 -0.169939 5 O s 64 -0.151940 3 N s 180 -0.127986 7 N s 31 -0.100168 2 O s 97 -0.096888 4 C s Vector 10 Occ=2.000000D+00 E=-1.149847D+00 MO Center= -4.6D-02, 1.2D+00, -1.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.397468 5 O s 126 0.265298 5 O s 180 -0.200876 7 N s 151 -0.165329 6 N s 118 -0.136864 5 O s 35 0.121255 2 O s 93 0.118365 4 C s 95 0.108984 4 C py 91 0.092696 4 C py 117 -0.088326 5 O s Vector 11 Occ=2.000000D+00 E=-1.047779D+00 MO Center= -2.6D-01, 8.0D-02, -6.7D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.425799 3 N s 151 -0.228182 6 N s 68 0.177044 3 N s 180 -0.170018 7 N s 60 -0.145959 3 N s 155 -0.125489 6 N s 59 -0.094041 3 N s 184 -0.084273 7 N s 147 0.080780 6 N s 122 -0.080209 5 O s Vector 12 Occ=2.000000D+00 E=-9.446525D-01 MO Center= 6.2D-01, -1.7D-02, 1.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.300049 6 N s 180 -0.290326 7 N s 6 -0.221648 1 C s 155 0.147107 6 N s 122 -0.137577 5 O s 93 0.134223 4 C s 184 -0.128057 7 N s 147 -0.101373 6 N s 176 0.097726 7 N s 7 -0.096776 1 C px Vector 13 Occ=2.000000D+00 E=-7.677748D-01 MO Center= 1.3D-01, 3.5D-01, -1.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.269348 4 C s 152 -0.200133 6 N px 65 0.167681 3 N px 215 -0.148509 9 H s 148 -0.137138 6 N px 225 -0.131529 10 H s 61 0.116964 3 N px 64 -0.113739 3 N s 68 -0.107174 3 N s 214 -0.106947 9 H s Vector 14 Occ=2.000000D+00 E=-7.510923D-01 MO Center= -1.8D-01, -9.4D-01, 2.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.265787 1 C s 37 0.178235 2 O py 180 -0.166833 7 N s 66 -0.140205 3 N py 36 0.136864 2 O px 153 0.135447 6 N py 205 -0.122168 8 H s 33 0.120382 2 O py 41 0.118763 2 O py 94 0.101526 4 C px Vector 15 Occ=2.000000D+00 E=-6.995788D-01 MO Center= -5.4D-01, -6.4D-01, 6.2D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.203881 3 N py 8 -0.180145 1 C py 36 0.173442 2 O px 62 0.134198 3 N py 93 0.133514 4 C s 65 -0.130589 3 N px 4 -0.119746 1 C py 7 0.118709 1 C px 70 0.118104 3 N py 32 0.117299 2 O px Vector 16 Occ=2.000000D+00 E=-6.170076D-01 MO Center= 1.7D-02, -3.0D-01, 1.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 -0.173578 6 N py 65 0.158351 3 N px 182 0.153956 7 N py 7 -0.137490 1 C px 94 -0.135737 4 C px 215 -0.130839 9 H s 38 -0.113347 2 O pz 149 -0.113499 6 N py 181 0.113347 7 N px 61 0.106648 3 N px Vector 17 Occ=2.000000D+00 E=-6.023458D-01 MO Center= 1.1D-01, 1.1D-01, 1.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.161436 6 N px 9 0.137212 1 C pz 67 0.136406 3 N pz 94 -0.129901 4 C px 225 0.127953 10 H s 215 -0.119232 9 H s 65 0.116474 3 N px 38 0.115309 2 O pz 148 0.109155 6 N px 96 0.107471 4 C pz Vector 18 Occ=2.000000D+00 E=-5.838516D-01 MO Center= 4.2D-01, -1.6D-02, -1.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.165851 10 H s 152 0.164822 6 N px 153 0.138898 6 N py 37 -0.132678 2 O py 65 0.121202 3 N px 8 0.115014 1 C py 148 0.111444 6 N px 182 -0.111957 7 N py 224 0.111040 10 H s 154 -0.102062 6 N pz Vector 19 Occ=2.000000D+00 E=-5.440239D-01 MO Center= -3.5D-01, 1.2D-01, -4.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.231027 5 O s 124 0.212632 5 O py 39 0.191033 2 O s 93 -0.181719 4 C s 122 0.179925 5 O s 37 -0.176855 2 O py 120 0.149714 5 O py 41 -0.141793 2 O py 35 0.137003 2 O s 128 0.135448 5 O py Vector 20 Occ=2.000000D+00 E=-5.233760D-01 MO Center= -3.8D-01, 5.1D-01, -8.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.208798 2 O pz 124 0.205433 5 O py 126 0.204736 5 O s 42 0.168248 2 O pz 95 -0.163651 4 C py 122 0.164048 5 O s 120 0.145888 5 O py 34 0.140673 2 O pz 128 0.132769 5 O py 39 -0.123762 2 O s Vector 21 Occ=2.000000D+00 E=-4.859341D-01 MO Center= -3.0D-01, -1.0D+00, 1.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.253471 2 O px 40 0.210227 2 O px 32 0.171307 2 O px 37 -0.164881 2 O py 41 -0.154995 2 O py 38 0.134570 2 O pz 42 0.130168 2 O pz 33 -0.112145 2 O py 96 -0.112452 4 C pz 125 -0.111796 5 O pz Vector 22 Occ=2.000000D+00 E=-4.323473D-01 MO Center= 2.4D-01, 3.4D-01, -1.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.226914 5 O pz 183 -0.216952 7 N pz 129 0.192712 5 O pz 154 -0.178164 6 N pz 187 -0.175757 7 N pz 121 0.151920 5 O pz 38 0.150460 2 O pz 158 -0.149841 6 N pz 179 -0.140151 7 N pz 42 0.133741 2 O pz Vector 23 Occ=2.000000D+00 E=-4.231829D-01 MO Center= 8.9D-01, -1.6D-01, 6.7D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.270196 7 N px 180 0.253893 7 N s 185 0.230708 7 N px 184 0.215401 7 N s 177 0.189234 7 N px 123 0.142052 5 O px 182 -0.140711 7 N py 6 -0.136986 1 C s 151 -0.126376 6 N s 127 0.121176 5 O px Vector 24 Occ=2.000000D+00 E=-3.989903D-01 MO Center= -3.7D-01, 1.1D-02, 1.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.318840 3 N pz 71 0.291788 3 N pz 63 0.205914 3 N pz 154 -0.184731 6 N pz 158 -0.167781 6 N pz 38 -0.153040 2 O pz 42 -0.135693 2 O pz 125 -0.125291 5 O pz 150 -0.118455 6 N pz 129 -0.108235 5 O pz Vector 25 Occ=2.000000D+00 E=-3.566554D-01 MO Center= -1.4D-01, 1.4D+00, -1.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.349388 5 O px 127 0.318002 5 O px 119 0.236815 5 O px 184 -0.175409 7 N s 66 0.137386 3 N py 159 -0.134400 6 N s 112 0.131187 4 C dxy 181 -0.114083 7 N px 124 0.103235 5 O py 182 0.101513 7 N py Vector 26 Occ=2.000000D+00 E=-2.935879D-01 MO Center= 3.6D-01, 3.1D-01, 2.9D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.243992 6 N pz 154 0.236872 6 N pz 183 -0.223305 7 N pz 125 -0.220957 5 O pz 187 -0.217135 7 N pz 129 -0.205451 5 O pz 9 -0.180338 1 C pz 13 -0.164166 1 C pz 150 0.154363 6 N pz 121 -0.148420 5 O pz Vector 27 Occ=0.000000D+00 E=-2.514230D-02 MO Center= -2.3D+00, -1.9D+00, 5.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.401443 8 H s 188 -1.211100 7 N s 217 1.117190 9 H s 101 -0.718571 4 C s 16 0.693032 1 C py 15 0.522004 1 C px 206 0.351274 8 H s 73 0.294845 3 N px 72 -0.287023 3 N s 103 0.274698 4 C py Vector 28 Occ=0.000000D+00 E= 6.614980D-03 MO Center= 1.2D+00, 7.9D-01, -5.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.994324 10 H s 188 -1.464700 7 N s 207 -1.189901 8 H s 14 1.091101 1 C s 160 -1.026675 6 N px 72 -1.018711 3 N s 217 0.949819 9 H s 161 -0.836908 6 N py 226 0.713530 10 H s 101 -0.566248 4 C s Vector 29 Occ=0.000000D+00 E= 1.409142D-02 MO Center= -8.7D-01, -2.0D-01, 8.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.708371 9 H s 227 -1.606889 10 H s 73 1.557560 3 N px 14 -1.501125 1 C s 188 1.269484 7 N s 207 -1.267529 8 H s 160 1.177844 6 N px 216 0.826283 9 H s 10 -0.758223 1 C s 102 0.694612 4 C px Vector 30 Occ=0.000000D+00 E= 3.949208D-02 MO Center= -3.9D-01, -4.8D-01, 2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.286632 1 C s 16 2.002915 1 C py 17 1.453307 1 C pz 72 -1.276780 3 N s 73 -0.987843 3 N px 101 -0.954679 4 C s 103 0.913517 4 C py 104 0.914311 4 C pz 97 0.867780 4 C s 159 0.801848 6 N s Vector 31 Occ=0.000000D+00 E= 4.478709D-02 MO Center= 2.4D-01, -4.9D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.285314 1 C s 101 4.895896 4 C s 72 -2.930254 3 N s 159 -2.088557 6 N s 188 -2.026370 7 N s 10 1.858966 1 C s 227 -1.478359 10 H s 97 1.275193 4 C s 130 -1.187338 5 O s 207 -1.139968 8 H s Vector 32 Occ=0.000000D+00 E= 5.960292D-02 MO Center= 6.2D-01, 4.0D-01, -3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.401780 1 C px 16 -2.271694 1 C py 103 -2.056266 4 C py 130 2.063603 5 O s 14 -1.907891 1 C s 72 1.758663 3 N s 217 1.630745 9 H s 101 -1.597598 4 C s 188 -1.490907 7 N s 97 -1.320754 4 C s Vector 33 Occ=0.000000D+00 E= 6.546276D-02 MO Center= -3.1D-02, -7.1D-01, 1.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.307677 1 C px 72 3.012311 3 N s 14 -2.335759 1 C s 102 -1.505194 4 C px 101 -1.122468 4 C s 188 -1.019674 7 N s 190 1.018851 7 N py 43 0.968430 2 O s 217 0.965638 9 H s 207 0.951524 8 H s Vector 34 Occ=0.000000D+00 E= 6.615814D-02 MO Center= -7.9D-01, -2.9D-01, 1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.341233 3 N s 14 -3.389242 1 C s 15 2.933762 1 C px 130 -2.299006 5 O s 103 2.055801 4 C py 207 1.847100 8 H s 73 1.267220 3 N px 102 -1.229598 4 C px 10 -1.208728 1 C s 99 1.036100 4 C py Vector 35 Occ=0.000000D+00 E= 8.021292D-02 MO Center= -2.3D-01, 3.3D-01, -3.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.228003 1 C py 104 -1.682736 4 C pz 17 1.655397 1 C pz 72 -1.480345 3 N s 14 1.396839 1 C s 43 1.377657 2 O s 101 -1.145010 4 C s 188 -0.914175 7 N s 207 0.843726 8 H s 160 0.611838 6 N px Vector 36 Occ=0.000000D+00 E= 8.360240D-02 MO Center= -2.2D-01, 8.1D-01, -5.4D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.337113 4 C s 159 -2.654823 6 N s 188 2.216160 7 N s 16 -2.049550 1 C py 14 -1.948105 1 C s 102 1.880216 4 C px 104 1.688882 4 C pz 15 -1.320904 1 C px 206 -0.728446 8 H s 162 -0.710777 6 N pz Vector 37 Occ=0.000000D+00 E= 9.262771D-02 MO Center= -5.5D-01, -6.8D-01, 3.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.611136 1 C s 101 -4.857021 4 C s 159 4.616703 6 N s 207 -3.565534 8 H s 103 3.432149 4 C py 16 -3.269177 1 C py 43 -3.285199 2 O s 72 2.547270 3 N s 160 -2.546579 6 N px 15 -2.228230 1 C px Vector 38 Occ=0.000000D+00 E= 1.041166D-01 MO Center= -4.8D-01, 9.3D-01, 2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 7.252008 4 C px 159 -7.136658 6 N s 72 5.531603 3 N s 217 3.976121 9 H s 14 -3.171060 1 C s 15 2.979475 1 C px 227 -2.753585 10 H s 101 2.304310 4 C s 43 1.554579 2 O s 188 -1.115354 7 N s Vector 39 Occ=0.000000D+00 E= 1.142781D-01 MO Center= 4.2D-01, -1.0D-01, -3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.302263 4 C s 14 -18.349081 1 C s 188 18.209383 7 N s 159 -14.752986 6 N s 16 -10.426710 1 C py 103 -8.615196 4 C py 161 4.433138 6 N py 190 3.960600 7 N py 189 -2.349961 7 N px 15 -2.222434 1 C px Vector 40 Occ=0.000000D+00 E= 1.273261D-01 MO Center= -6.5D-01, -3.9D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.188116 4 C s 14 -7.169612 1 C s 73 -4.294280 3 N px 97 2.574633 4 C s 15 2.513707 1 C px 74 -2.471074 3 N py 103 -2.306682 4 C py 10 1.912791 1 C s 217 -1.782024 9 H s 159 -1.462366 6 N s Vector 41 Occ=0.000000D+00 E= 1.393181D-01 MO Center= 1.1D-01, -1.7D-02, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.563257 7 N s 159 -5.932223 6 N s 101 -4.802110 4 C s 14 4.283664 1 C s 161 3.658754 6 N py 190 2.553587 7 N py 74 2.138726 3 N py 73 1.928296 3 N px 217 1.570512 9 H s 10 -1.416333 1 C s Vector 42 Occ=0.000000D+00 E= 1.432183D-01 MO Center= -8.6D-01, 2.3D-01, -5.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.612501 1 C s 101 -10.309550 4 C s 16 5.179070 1 C py 103 4.012737 4 C py 217 -3.351629 9 H s 73 -2.914636 3 N px 159 2.578027 6 N s 74 2.383623 3 N py 10 2.048541 1 C s 155 -1.569496 6 N s Vector 43 Occ=0.000000D+00 E= 1.509134D-01 MO Center= 1.7D+00, 1.1D+00, 6.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 6.520009 6 N px 73 4.515173 3 N px 227 -4.258814 10 H s 72 4.016277 3 N s 226 -2.676021 10 H s 97 2.346444 4 C s 217 2.227216 9 H s 161 2.079134 6 N py 216 1.690335 9 H s 188 -1.391613 7 N s Vector 44 Occ=0.000000D+00 E= 1.767450D-01 MO Center= -1.9D-01, -6.3D-01, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.465527 4 C s 188 -7.099967 7 N s 159 4.669028 6 N s 161 -3.826202 6 N py 15 -3.444218 1 C px 190 -2.917015 7 N py 16 -2.824479 1 C py 72 -2.636766 3 N s 14 -2.117577 1 C s 206 -2.111841 8 H s Vector 45 Occ=0.000000D+00 E= 1.889880D-01 MO Center= 5.0D-01, -3.7D-01, -3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.252034 4 C s 159 -3.052314 6 N s 189 2.230029 7 N px 206 2.228906 8 H s 160 -2.153671 6 N px 43 -2.045818 2 O s 103 -2.032382 4 C py 161 1.914540 6 N py 72 -1.808042 3 N s 97 -1.515703 4 C s Vector 46 Occ=0.000000D+00 E= 1.955449D-01 MO Center= 8.2D-02, -6.9D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.633061 1 C s 101 -4.570187 4 C s 14 3.638010 1 C s 74 3.043002 3 N py 97 -2.906005 4 C s 159 2.653643 6 N s 15 -2.628909 1 C px 102 2.183689 4 C px 189 1.828649 7 N px 207 -1.823822 8 H s Vector 47 Occ=0.000000D+00 E= 1.997344D-01 MO Center= 4.6D-01, 6.2D-02, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.553138 3 N s 97 -5.321199 4 C s 101 -4.140016 4 C s 159 3.290873 6 N s 73 2.250390 3 N px 189 2.113777 7 N px 188 -1.699133 7 N s 14 -1.621866 1 C s 75 -1.568330 3 N pz 160 -1.534168 6 N px Vector 48 Occ=0.000000D+00 E= 2.084402D-01 MO Center= -4.6D-01, -5.8D-01, 6.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.276953 3 N s 101 -7.891187 4 C s 159 6.635705 6 N s 14 -5.308634 1 C s 10 -4.293082 1 C s 97 -2.722935 4 C s 207 2.417383 8 H s 15 2.401794 1 C px 216 -2.342738 9 H s 16 1.886749 1 C py Vector 49 Occ=0.000000D+00 E= 2.207816D-01 MO Center= 6.2D-01, -2.6D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.542928 1 C px 102 -3.512856 4 C px 161 3.259450 6 N py 72 -3.212361 3 N s 74 -2.812475 3 N py 159 2.752360 6 N s 191 2.254912 7 N pz 73 -2.030427 3 N px 16 1.831625 1 C py 188 1.798719 7 N s Vector 50 Occ=0.000000D+00 E= 2.290628D-01 MO Center= 3.4D-01, -6.2D-01, 8.2D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.602576 1 C s 16 4.953958 1 C py 190 -4.422030 7 N py 74 4.029113 3 N py 101 -3.792177 4 C s 72 -2.880157 3 N s 160 2.548411 6 N px 15 -2.390171 1 C px 10 2.356207 1 C s 159 2.117470 6 N s Vector 51 Occ=0.000000D+00 E= 2.482044D-01 MO Center= 4.9D-02, -6.6D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.191253 6 N s 15 -3.595946 1 C px 190 -3.459889 7 N py 73 3.240758 3 N px 97 -3.248116 4 C s 188 -3.076493 7 N s 216 2.829042 9 H s 16 -2.653852 1 C py 14 -2.501137 1 C s 10 -2.230862 1 C s Vector 52 Occ=0.000000D+00 E= 2.498896D-01 MO Center= -1.4D-01, -1.3D+00, 3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.468609 1 C s 16 4.636855 1 C py 159 -4.104074 6 N s 10 4.079623 1 C s 101 -3.255324 4 C s 161 3.230681 6 N py 97 2.740913 4 C s 15 2.637478 1 C px 45 -2.452625 2 O py 73 -2.383648 3 N px Vector 53 Occ=0.000000D+00 E= 2.648000D-01 MO Center= -2.0D-01, 4.9D-01, 3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 13.518593 6 N s 73 -7.017553 3 N px 188 -5.668642 7 N s 216 -5.608477 9 H s 14 5.367076 1 C s 226 -4.940530 10 H s 10 4.261142 1 C s 97 4.025617 4 C s 160 2.765849 6 N px 217 -2.583826 9 H s Vector 54 Occ=0.000000D+00 E= 2.684602D-01 MO Center= 2.9D-01, -1.2D+00, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.413712 6 N s 72 -7.301361 3 N s 206 -5.727887 8 H s 43 5.094500 2 O s 190 -4.549616 7 N py 44 -3.182910 2 O px 188 -2.616846 7 N s 46 2.539426 2 O pz 102 -2.500437 4 C px 216 2.171953 9 H s Vector 55 Occ=0.000000D+00 E= 2.733597D-01 MO Center= 1.5D-02, -5.4D-01, -9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.280582 6 N s 188 -5.807982 7 N s 190 -5.388665 7 N py 43 -4.505508 2 O s 161 -4.002648 6 N py 72 3.432439 3 N s 45 -2.610283 2 O py 97 2.291118 4 C s 216 -2.247434 9 H s 16 2.202006 1 C py Vector 56 Occ=0.000000D+00 E= 2.851866D-01 MO Center= -2.0D-01, -3.5D-01, 2.0D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.628942 4 C s 159 -11.201065 6 N s 188 9.167804 7 N s 14 -8.358715 1 C s 72 -5.736844 3 N s 97 3.208031 4 C s 160 3.191553 6 N px 74 -3.155122 3 N py 43 2.675014 2 O s 103 -2.449095 4 C py Vector 57 Occ=0.000000D+00 E= 2.899056D-01 MO Center= -2.5D-01, 1.6D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -17.852375 7 N s 159 17.189992 6 N s 72 -10.291580 3 N s 14 10.180175 1 C s 101 -6.988622 4 C s 190 -6.839864 7 N py 16 4.574123 1 C py 216 4.366072 9 H s 161 -4.341708 6 N py 10 4.235362 1 C s Vector 58 Occ=0.000000D+00 E= 2.968354D-01 MO Center= 6.1D-01, 7.7D-02, -7.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.891750 7 N s 159 -12.043197 6 N s 161 11.532762 6 N py 190 8.108920 7 N py 102 -5.274017 4 C px 73 3.728811 3 N px 226 -3.645144 10 H s 72 -3.329009 3 N s 216 3.187271 9 H s 43 -3.081645 2 O s Vector 59 Occ=0.000000D+00 E= 3.197900D-01 MO Center= -4.1D-01, 1.5D+00, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.316641 1 C s 101 -3.657498 4 C s 159 3.328013 6 N s 104 -2.911152 4 C pz 43 -2.771640 2 O s 133 2.455958 5 O pz 17 2.396981 1 C pz 103 2.031044 4 C py 72 -1.748196 3 N s 46 -1.693770 2 O pz Vector 60 Occ=0.000000D+00 E= 3.256577D-01 MO Center= 2.8D-01, 5.3D-01, -4.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.352757 3 N s 14 -7.873957 1 C s 101 7.527368 4 C s 160 6.764600 6 N px 73 6.718570 3 N px 159 -6.227025 6 N s 161 4.511031 6 N py 226 -4.491743 10 H s 155 3.666673 6 N s 103 -3.428556 4 C py Vector 61 Occ=0.000000D+00 E= 3.392450D-01 MO Center= -5.1D-02, 1.6D+00, 2.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.332231 6 N s 188 -9.644741 7 N s 190 -4.974590 7 N py 14 -4.487203 1 C s 160 4.464273 6 N px 161 -4.280072 6 N py 102 -3.188190 4 C px 131 3.019622 5 O px 10 -2.639433 1 C s 101 2.615656 4 C s Vector 62 Occ=0.000000D+00 E= 3.421424D-01 MO Center= 5.7D-02, 8.6D-01, -3.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 31.836388 6 N s 188 -28.251994 7 N s 14 16.743877 1 C s 101 -15.470101 4 C s 103 8.402894 4 C py 190 -7.656500 7 N py 161 -6.882733 6 N py 97 -5.581971 4 C s 10 5.414158 1 C s 43 -4.942003 2 O s Vector 63 Occ=0.000000D+00 E= 3.529118D-01 MO Center= 2.5D-01, 1.1D-01, -9.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 26.151920 7 N s 159 -22.578702 6 N s 101 21.981401 4 C s 14 -19.177240 1 C s 16 -13.049300 1 C py 103 -9.634761 4 C py 190 8.865422 7 N py 160 -6.571084 6 N px 130 -5.739233 5 O s 161 4.913235 6 N py Vector 64 Occ=0.000000D+00 E= 3.740843D-01 MO Center= -4.4D-02, -6.0D-01, -3.3D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.616509 4 C s 43 -7.576042 2 O s 72 -4.758894 3 N s 14 -4.580988 1 C s 188 4.581501 7 N s 97 3.809013 4 C s 16 -3.680930 1 C py 10 3.252707 1 C s 103 -3.220507 4 C py 189 -2.948198 7 N px Vector 65 Occ=0.000000D+00 E= 3.823608D-01 MO Center= 4.4D-01, -2.5D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -12.210902 7 N s 159 11.520739 6 N s 160 -9.354723 6 N px 43 9.168077 2 O s 72 -6.381544 3 N s 73 -4.861546 3 N px 226 4.608064 10 H s 189 4.410911 7 N px 10 4.145671 1 C s 161 -3.627618 6 N py Vector 66 Occ=0.000000D+00 E= 3.982004D-01 MO Center= -2.3D-01, 1.2D+00, -7.4D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 9.707270 5 O s 188 -9.444658 7 N s 97 -5.843314 4 C s 161 -4.893404 6 N py 74 -4.767520 3 N py 159 3.495803 6 N s 132 -3.390517 5 O py 101 -2.838550 4 C s 226 2.716473 10 H s 43 -2.180415 2 O s Vector 67 Occ=0.000000D+00 E= 4.645063D-01 MO Center= -4.5D-01, -1.8D-02, -1.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 5.309906 9 H s 72 -3.871380 3 N s 101 3.675347 4 C s 130 -3.561300 5 O s 226 3.275677 10 H s 159 -3.231306 6 N s 188 3.108757 7 N s 15 -3.074956 1 C px 12 -2.820270 1 C py 73 2.726821 3 N px Vector 68 Occ=0.000000D+00 E= 5.070304D-01 MO Center= 5.4D-04, 4.2D-01, 4.0D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.317922 6 N s 188 -14.099829 7 N s 97 -12.741599 4 C s 10 9.055985 1 C s 101 -7.252458 4 C s 190 -6.198076 7 N py 14 5.463388 1 C s 130 5.094052 5 O s 161 -4.405599 6 N py 226 -4.288532 10 H s Vector 69 Occ=0.000000D+00 E= 5.240196D-01 MO Center= -8.3D-01, -1.4D+00, 2.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.573966 6 N s 188 -5.421198 7 N s 101 -5.264989 4 C s 206 -4.806376 8 H s 14 4.048995 1 C s 216 -3.092262 9 H s 73 -2.895443 3 N px 16 2.608398 1 C py 190 -2.452162 7 N py 103 2.026816 4 C py Vector 70 Occ=0.000000D+00 E= 5.306399D-01 MO Center= -8.8D-02, -4.2D-01, 4.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.996371 6 N s 97 -6.628273 4 C s 101 -4.737768 4 C s 11 -3.806541 1 C px 184 3.163795 7 N s 14 2.570836 1 C s 190 -2.430285 7 N py 43 -2.103904 2 O s 93 1.815823 4 C s 188 -1.540928 7 N s Vector 71 Occ=0.000000D+00 E= 5.542173D-01 MO Center= -1.4D-01, -5.8D-01, 1.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 22.295462 1 C s 97 11.026292 4 C s 72 -10.460611 3 N s 14 8.721457 1 C s 188 -8.637387 7 N s 6 -5.755531 1 C s 43 -3.960680 2 O s 159 3.953728 6 N s 68 -3.843098 3 N s 101 3.145828 4 C s Vector 72 Occ=0.000000D+00 E= 5.704904D-01 MO Center= -3.2D-01, -1.5D-01, 2.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 3.238337 3 N px 97 -3.068366 4 C s 184 2.794600 7 N s 15 -2.476976 1 C px 10 -2.437054 1 C s 11 -2.418879 1 C px 74 2.031475 3 N py 161 -1.983806 6 N py 12 -1.954340 1 C py 226 1.839200 10 H s Vector 73 Occ=0.000000D+00 E= 5.963322D-01 MO Center= -3.1D-01, -5.7D-01, -1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.669321 1 C s 72 -5.595082 3 N s 97 4.774461 4 C s 14 4.666146 1 C s 68 -3.871979 3 N s 99 -3.001889 4 C py 11 -2.734033 1 C px 160 2.706827 6 N px 184 2.510477 7 N s 155 -2.450848 6 N s Vector 74 Occ=0.000000D+00 E= 6.084751D-01 MO Center= 6.9D-01, -2.0D-02, -3.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.123693 7 N s 72 7.712161 3 N s 14 -7.529555 1 C s 97 6.723796 4 C s 101 6.447315 4 C s 68 5.764673 3 N s 159 -5.537813 6 N s 226 -5.000913 10 H s 16 -4.825753 1 C py 130 -4.123831 5 O s Vector 75 Occ=0.000000D+00 E= 6.263216D-01 MO Center= 1.2D-02, -3.2D-01, -1.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.237656 4 C s 159 -11.269550 6 N s 188 9.610579 7 N s 99 -7.542967 4 C py 72 -6.564760 3 N s 10 -6.493650 1 C s 155 -5.376787 6 N s 68 -4.952728 3 N s 161 4.016104 6 N py 160 3.934217 6 N px Vector 76 Occ=0.000000D+00 E= 6.416826D-01 MO Center= -1.2D-01, 6.9D-01, -4.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.580084 6 N s 226 -5.042025 10 H s 216 4.889099 9 H s 73 4.751236 3 N px 97 -4.256948 4 C s 102 -4.112071 4 C px 101 -3.768084 4 C s 161 3.765423 6 N py 98 -2.907162 4 C px 72 -2.386056 3 N s Vector 77 Occ=0.000000D+00 E= 6.653180D-01 MO Center= -1.9D-01, 6.5D-01, 1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -5.682677 6 N s 72 5.182996 3 N s 216 -5.158900 9 H s 73 -3.691640 3 N px 102 3.646565 4 C px 97 3.612042 4 C s 68 3.584141 3 N s 226 3.426060 10 H s 10 3.241286 1 C s 161 -3.023040 6 N py Vector 78 Occ=0.000000D+00 E= 6.703702D-01 MO Center= 4.0D-01, 6.6D-02, -1.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.135990 4 C s 11 -4.378715 1 C px 130 -4.273033 5 O s 101 4.244922 4 C s 188 4.181949 7 N s 68 3.924112 3 N s 43 -3.713026 2 O s 99 3.559408 4 C py 93 -3.242570 4 C s 184 2.925481 7 N s Vector 79 Occ=0.000000D+00 E= 6.966360D-01 MO Center= -7.4D-01, -4.9D-01, -6.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.847757 3 N s 10 -8.576530 1 C s 14 -7.571465 1 C s 184 -4.434929 7 N s 155 -4.232752 6 N s 98 4.054651 4 C px 6 3.183981 1 C s 159 -2.887399 6 N s 73 2.563644 3 N px 43 2.203879 2 O s Vector 80 Occ=0.000000D+00 E= 7.127977D-01 MO Center= 2.6D-02, 2.8D-01, -3.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -5.304333 4 C s 12 4.998799 1 C py 98 3.756980 4 C px 160 2.967817 6 N px 159 -2.946176 6 N s 70 2.854488 3 N py 130 2.517148 5 O s 39 2.495092 2 O s 43 2.220522 2 O s 11 -2.137562 1 C px Vector 81 Occ=0.000000D+00 E= 7.228188D-01 MO Center= 1.8D-01, 4.8D-01, 2.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.038386 4 C s 188 2.500694 7 N s 98 -1.866259 4 C px 73 -1.831776 3 N px 43 -1.786717 2 O s 184 1.735311 7 N s 68 -1.574264 3 N s 10 1.540903 1 C s 101 1.506197 4 C s 155 1.495116 6 N s Vector 82 Occ=0.000000D+00 E= 7.239433D-01 MO Center= -3.7D-01, -6.2D-01, 8.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -7.473121 4 C s 14 6.810515 1 C s 72 6.660295 3 N s 188 -6.300860 7 N s 97 -5.292051 4 C s 68 5.064985 3 N s 73 3.704224 3 N px 12 -3.668682 1 C py 98 2.889986 4 C px 69 2.710361 3 N px Vector 83 Occ=0.000000D+00 E= 7.413226D-01 MO Center= -2.4D-01, 4.4D-01, -3.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.071322 4 C s 14 -5.930929 1 C s 99 5.413145 4 C py 130 -5.146767 5 O s 97 4.726700 4 C s 155 4.108157 6 N s 159 -3.846215 6 N s 12 2.942131 1 C py 103 -2.676505 4 C py 10 2.567251 1 C s Vector 84 Occ=0.000000D+00 E= 7.673543D-01 MO Center= 1.2D-01, 4.4D-01, 1.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -5.376958 6 N s 68 5.023834 3 N s 101 3.094454 4 C s 43 2.723443 2 O s 11 2.281764 1 C px 72 2.103746 3 N s 99 1.908394 4 C py 98 1.890554 4 C px 14 -1.811474 1 C s 155 1.811438 6 N s Vector 85 Occ=0.000000D+00 E= 7.860112D-01 MO Center= -2.3D-02, -9.1D-02, -4.0D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.055715 6 N s 101 5.536330 4 C s 155 5.321288 6 N s 43 4.452573 2 O s 14 -3.621338 1 C s 11 2.924652 1 C px 160 2.803765 6 N px 68 2.603526 3 N s 12 2.404141 1 C py 10 -2.216355 1 C s Vector 86 Occ=0.000000D+00 E= 7.945798D-01 MO Center= 5.9D-01, -5.2D-01, 2.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.470193 6 N s 97 -4.805455 4 C s 155 -4.712165 6 N s 161 -4.094148 6 N py 12 3.633774 1 C py 43 3.486350 2 O s 226 2.961733 10 H s 68 -2.909149 3 N s 99 2.873143 4 C py 160 -2.681553 6 N px Vector 87 Occ=0.000000D+00 E= 8.178489D-01 MO Center= 1.2D-01, -1.2D-01, 2.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.977070 3 N s 72 -7.108295 3 N s 97 -6.316760 4 C s 159 6.131070 6 N s 160 -5.806668 6 N px 226 4.604620 10 H s 161 -3.223236 6 N py 64 -3.131678 3 N s 73 -3.077285 3 N px 188 -2.988457 7 N s Vector 88 Occ=0.000000D+00 E= 8.309539D-01 MO Center= -3.7D-02, 2.5D-01, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.086861 7 N s 155 8.357556 6 N s 10 -6.964821 1 C s 72 6.855085 3 N s 68 -5.670027 3 N s 73 5.695336 3 N px 160 4.627675 6 N px 216 3.847614 9 H s 188 -3.457407 7 N s 226 -2.899232 10 H s Vector 89 Occ=0.000000D+00 E= 8.386535D-01 MO Center= 1.5D-01, 1.5D-01, -2.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.322565 1 C s 68 -9.065611 3 N s 97 7.789370 4 C s 184 -2.985394 7 N s 12 2.765452 1 C py 14 2.667121 1 C s 130 -2.635294 5 O s 155 -2.609923 6 N s 69 -2.155946 3 N px 64 1.932124 3 N s Vector 90 Occ=0.000000D+00 E= 8.501132D-01 MO Center= 1.2D+00, -6.1D-01, 3.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.347936 7 N s 159 17.443199 6 N s 101 -8.121500 4 C s 14 8.061397 1 C s 97 -6.865234 4 C s 160 -4.978051 6 N px 161 -4.715595 6 N py 10 4.262148 1 C s 226 2.827080 10 H s 43 2.717059 2 O s Vector 91 Occ=0.000000D+00 E= 8.669054D-01 MO Center= 8.3D-01, -2.2D-01, -1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.477776 7 N s 159 -9.367524 6 N s 101 5.657662 4 C s 14 -5.031160 1 C s 68 3.327359 3 N s 184 -2.638947 7 N s 16 -2.519679 1 C py 43 -2.354658 2 O s 10 -2.245619 1 C s 12 -2.137084 1 C py Vector 92 Occ=0.000000D+00 E= 8.908672D-01 MO Center= 3.3D-01, -3.1D-01, 1.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -12.162433 6 N s 155 11.081444 6 N s 188 9.061713 7 N s 184 -7.784042 7 N s 97 -5.858802 4 C s 101 5.582744 4 C s 14 -5.521378 1 C s 190 4.425818 7 N py 186 -4.273696 7 N py 157 -2.994388 6 N py Vector 93 Occ=0.000000D+00 E= 9.246782D-01 MO Center= -1.1D-01, -5.6D-01, -8.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.658354 7 N s 159 -9.878068 6 N s 184 -9.612930 7 N s 155 8.109718 6 N s 101 6.136279 4 C s 10 4.901766 1 C s 72 -4.760089 3 N s 14 -4.675010 1 C s 190 4.388685 7 N py 130 -3.757012 5 O s Vector 94 Occ=0.000000D+00 E= 9.396608D-01 MO Center= 1.6D-01, -1.6D-01, 1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.999041 7 N s 10 -8.017125 1 C s 68 6.039618 3 N s 11 -5.935264 1 C px 155 -5.574465 6 N s 185 -5.255955 7 N px 188 3.989963 7 N s 98 3.419820 4 C px 159 -2.911960 6 N s 14 2.669984 1 C s Vector 95 Occ=0.000000D+00 E= 9.593736D-01 MO Center= 7.1D-01, 2.1D-02, 1.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.828134 6 N s 188 -11.522979 7 N s 190 -4.495774 7 N py 155 -4.042879 6 N s 130 3.981980 5 O s 184 3.986659 7 N s 14 3.836006 1 C s 99 -3.818771 4 C py 12 -3.719353 1 C py 43 -3.735857 2 O s Vector 96 Occ=0.000000D+00 E= 9.652885D-01 MO Center= -7.1D-02, -1.2D+00, 4.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.003039 2 O s 159 -5.642459 6 N s 12 4.865414 1 C py 184 -4.386508 7 N s 155 3.957152 6 N s 10 -3.360251 1 C s 72 3.042840 3 N s 188 2.622860 7 N s 99 2.469941 4 C py 130 -2.462245 5 O s Vector 97 Occ=0.000000D+00 E= 1.014462D+00 MO Center= -2.4D-02, 3.3D-02, -4.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.735963 7 N s 184 -5.263945 7 N s 155 5.150346 6 N s 159 -3.983266 6 N s 68 3.506826 3 N s 99 3.487567 4 C py 130 -3.142316 5 O s 97 -2.583345 4 C s 14 -2.249471 1 C s 101 2.129355 4 C s Vector 98 Occ=0.000000D+00 E= 1.031884D+00 MO Center= -1.4D-01, -8.4D-02, -6.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.123580 4 C s 155 -5.728798 6 N s 69 -5.448269 3 N px 10 5.382114 1 C s 68 -4.638948 3 N s 184 -4.377705 7 N s 99 -4.240604 4 C py 101 3.470190 4 C s 43 -3.045614 2 O s 72 -2.617380 3 N s Vector 99 Occ=0.000000D+00 E= 1.055879D+00 MO Center= -2.0D-01, 2.9D-01, 4.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.224493 4 C s 99 -6.225020 4 C py 126 4.436504 5 O s 39 3.968627 2 O s 130 3.765164 5 O s 68 -3.576089 3 N s 155 -3.283827 6 N s 93 -3.213351 4 C s 160 2.785259 6 N px 184 2.740723 7 N s Vector 100 Occ=0.000000D+00 E= 1.076240D+00 MO Center= -1.9D-02, 6.5D-01, 3.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 5.524021 3 N px 130 -5.469908 5 O s 99 5.010325 4 C py 68 4.858522 3 N s 43 -3.569800 2 O s 39 3.363144 2 O s 215 2.862906 9 H s 188 2.543976 7 N s 128 2.418688 5 O py 12 -2.253325 1 C py Vector 101 Occ=0.000000D+00 E= 1.096060D+00 MO Center= 1.6D-01, -2.9D-01, -1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.103699 6 N s 184 -4.458009 7 N s 156 -4.311147 6 N px 10 3.476170 1 C s 43 -2.789740 2 O s 225 2.687941 10 H s 68 2.146105 3 N s 185 2.139878 7 N px 97 -2.064165 4 C s 188 -2.048780 7 N s Vector 102 Occ=0.000000D+00 E= 1.108303D+00 MO Center= 3.2D-03, -2.4D-01, 1.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.592021 7 N s 97 8.147059 4 C s 155 -7.328220 6 N s 68 -6.708832 3 N s 99 -5.645416 4 C py 11 -5.056384 1 C px 156 4.624656 6 N px 159 -4.015746 6 N s 188 3.859114 7 N s 72 -3.770801 3 N s Vector 103 Occ=0.000000D+00 E= 1.117570D+00 MO Center= -4.0D-01, -1.1D+00, -3.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.474327 7 N s 101 7.222470 4 C s 14 -7.108359 1 C s 43 -6.289520 2 O s 16 -6.039273 1 C py 159 -5.599536 6 N s 97 -5.226638 4 C s 68 4.939235 3 N s 10 -3.688888 1 C s 39 3.361733 2 O s Vector 104 Occ=0.000000D+00 E= 1.141966D+00 MO Center= -3.1D-01, -8.4D-01, 1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.789908 7 N s 101 -3.982020 4 C s 14 3.923590 1 C s 155 -3.926535 6 N s 159 3.762096 6 N s 11 -3.361412 1 C px 188 -3.087666 7 N s 16 2.878499 1 C py 39 -2.542324 2 O s 103 1.839603 4 C py Vector 105 Occ=0.000000D+00 E= 1.169917D+00 MO Center= -3.1D-01, -7.6D-01, -1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.287414 1 C s 68 -5.970198 3 N s 101 4.643585 4 C s 97 4.075429 4 C s 126 -3.869645 5 O s 159 -3.256202 6 N s 14 -3.167146 1 C s 39 -3.103296 2 O s 11 -2.684976 1 C px 156 2.623505 6 N px Vector 106 Occ=0.000000D+00 E= 1.179612D+00 MO Center= -3.1D-01, 8.3D-01, -5.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.368883 4 C s 12 6.638477 1 C py 68 -6.648685 3 N s 39 6.167077 2 O s 184 -5.360752 7 N s 10 4.387891 1 C s 69 -3.768547 3 N px 156 3.208448 6 N px 130 -2.899745 5 O s 11 2.620934 1 C px Vector 107 Occ=0.000000D+00 E= 1.221515D+00 MO Center= -4.0D-01, 1.8D+00, -1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -2.474851 4 C s 68 2.262866 3 N s 129 -1.872622 5 O pz 133 1.328287 5 O pz 104 -1.316088 4 C pz 12 -1.291312 1 C py 72 1.115779 3 N s 126 1.081280 5 O s 71 -0.912428 3 N pz 17 0.833842 1 C pz Vector 108 Occ=0.000000D+00 E= 1.222710D+00 MO Center= -6.0D-02, 8.3D-01, 2.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.118267 7 N s 10 -6.436337 1 C s 11 -4.939919 1 C px 68 -4.107276 3 N s 97 3.896034 4 C s 99 -3.332828 4 C py 126 3.083960 5 O s 159 -2.873191 6 N s 12 -2.643208 1 C py 72 2.483673 3 N s Vector 109 Occ=0.000000D+00 E= 1.245259D+00 MO Center= -8.8D-02, 5.4D-01, 9.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.975988 1 C s 188 -6.672452 7 N s 97 -5.296568 4 C s 159 4.647163 6 N s 184 -3.695489 7 N s 14 3.373128 1 C s 70 2.663346 3 N py 126 2.344097 5 O s 39 -2.054152 2 O s 161 -2.059248 6 N py Vector 110 Occ=0.000000D+00 E= 1.275612D+00 MO Center= -2.1D-01, 3.5D-01, -2.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.770390 7 N s 11 -6.905061 1 C px 155 -4.389854 6 N s 39 -3.920137 2 O s 97 3.366590 4 C s 70 3.111701 3 N py 10 -2.945812 1 C s 98 2.723447 4 C px 188 2.299322 7 N s 68 -2.240799 3 N s Vector 111 Occ=0.000000D+00 E= 1.297641D+00 MO Center= -3.2D-01, -9.2D-04, -9.1D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.444194 4 C s 10 -6.660215 1 C s 126 -6.579842 5 O s 159 -6.423412 6 N s 39 5.491683 2 O s 184 -5.339067 7 N s 188 5.315508 7 N s 70 -5.239719 3 N py 11 4.936373 1 C px 155 4.833897 6 N s Vector 112 Occ=0.000000D+00 E= 1.312789D+00 MO Center= 1.5D-02, -3.5D-01, 2.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.455114 4 C s 12 -8.531740 1 C py 39 -7.449640 2 O s 10 -4.296625 1 C s 157 -3.898177 6 N py 70 -3.600382 3 N py 68 3.429899 3 N s 99 -2.816027 4 C py 126 2.818056 5 O s 188 2.813668 7 N s Vector 113 Occ=0.000000D+00 E= 1.347306D+00 MO Center= 4.3D-01, -2.0D-01, 2.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.033488 6 N s 184 9.478581 7 N s 10 7.826827 1 C s 157 7.161660 6 N py 188 -6.852541 7 N s 97 -5.971036 4 C s 126 5.465768 5 O s 12 -5.150650 1 C py 99 -3.854294 4 C py 186 3.760781 7 N py Vector 114 Occ=0.000000D+00 E= 1.361536D+00 MO Center= -5.4D-02, -3.5D-01, 3.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.161290 7 N s 99 -3.956589 4 C py 126 3.722517 5 O s 157 3.571881 6 N py 155 -3.230113 6 N s 39 -3.130031 2 O s 68 -3.144048 3 N s 159 2.125144 6 N s 10 1.967948 1 C s 186 1.769375 7 N py Vector 115 Occ=0.000000D+00 E= 1.393539D+00 MO Center= -4.4D-01, -7.1D-01, 2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.931107 1 C s 39 5.565706 2 O s 12 5.511172 1 C py 68 -4.539337 3 N s 126 -3.800469 5 O s 70 3.198132 3 N py 159 3.126236 6 N s 188 -3.071203 7 N s 72 -2.996932 3 N s 11 -2.936533 1 C px Vector 116 Occ=0.000000D+00 E= 1.411011D+00 MO Center= -2.4D-01, 1.7D-01, 1.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.080434 4 C s 99 8.236565 4 C py 126 -7.148312 5 O s 68 6.999793 3 N s 10 6.115047 1 C s 159 -4.654915 6 N s 155 4.613057 6 N s 184 -4.400827 7 N s 130 -4.281725 5 O s 101 3.771317 4 C s Vector 117 Occ=0.000000D+00 E= 1.438098D+00 MO Center= -1.7D-01, 3.2D-01, -5.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.916063 4 C s 10 6.658427 1 C s 99 5.863093 4 C py 126 -5.806110 5 O s 155 4.452839 6 N s 226 -4.245487 10 H s 216 3.988867 9 H s 130 -3.642917 5 O s 69 3.507030 3 N px 184 -3.395508 7 N s Vector 118 Occ=0.000000D+00 E= 1.473708D+00 MO Center= -2.2D-01, -1.4D-01, 2.3D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.790225 5 O s 155 8.258196 6 N s 99 8.208848 4 C py 98 -6.842216 4 C px 159 6.055038 6 N s 156 -5.871604 6 N px 184 -3.579615 7 N s 130 -3.359309 5 O s 97 -3.176272 4 C s 10 -3.060898 1 C s Vector 119 Occ=0.000000D+00 E= 1.485849D+00 MO Center= -1.8D-01, -1.1D-01, -1.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.922352 1 C s 99 4.803423 4 C py 68 4.349394 3 N s 126 -4.328124 5 O s 188 -3.395958 7 N s 6 -2.463969 1 C s 24 -2.312019 1 C dxx 161 -2.242257 6 N py 216 -2.162118 9 H s 43 -2.047505 2 O s Vector 120 Occ=0.000000D+00 E= 1.518989D+00 MO Center= 2.4D-01, 6.0D-01, -4.4D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.516344 4 C s 184 6.775383 7 N s 126 6.299179 5 O s 72 -4.620300 3 N s 99 -4.630464 4 C py 93 -4.297411 4 C s 157 4.183051 6 N py 114 -3.845813 4 C dyy 12 -3.353825 1 C py 101 3.197817 4 C s Vector 121 Occ=0.000000D+00 E= 1.540816D+00 MO Center= -1.3D-01, -4.9D-01, 4.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.043129 1 C s 97 7.964618 4 C s 68 -7.093639 3 N s 72 -6.174662 3 N s 14 5.924770 1 C s 6 -5.239772 1 C s 24 -5.215428 1 C dxx 70 -4.638745 3 N py 69 -4.508005 3 N px 39 3.916696 2 O s Vector 122 Occ=0.000000D+00 E= 1.553622D+00 MO Center= -3.6D-02, 9.2D-01, 3.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.653593 4 C s 10 6.868647 1 C s 72 -6.773647 3 N s 101 5.489791 4 C s 126 5.330896 5 O s 159 -5.261041 6 N s 93 -5.085592 4 C s 68 -4.726870 3 N s 70 4.691139 3 N py 111 -4.662992 4 C dxx Vector 123 Occ=0.000000D+00 E= 1.579272D+00 MO Center= -1.2D-01, 2.1D-01, -2.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.868220 4 C s 68 -7.363981 3 N s 99 -6.709831 4 C py 126 6.035837 5 O s 69 -5.800738 3 N px 188 5.600601 7 N s 159 -5.406280 6 N s 101 4.326746 4 C s 93 -4.111826 4 C s 155 -3.453416 6 N s Vector 124 Occ=0.000000D+00 E= 1.606685D+00 MO Center= 2.5D-01, 3.1D-01, 3.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.873908 4 C s 155 -9.661141 6 N s 99 -8.529496 4 C py 156 8.450865 6 N px 159 -6.840500 6 N s 188 6.603834 7 N s 126 6.251321 5 O s 225 -5.313279 10 H s 98 5.111638 4 C px 68 -5.061124 3 N s Vector 125 Occ=0.000000D+00 E= 1.653055D+00 MO Center= 6.0D-02, 1.2D-01, 3.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.406317 3 N s 155 -5.899313 6 N s 184 -4.517594 7 N s 69 4.412046 3 N px 156 3.449384 6 N px 215 2.914355 9 H s 11 2.848102 1 C px 64 -2.449177 3 N s 98 2.231734 4 C px 126 -1.824613 5 O s Vector 126 Occ=0.000000D+00 E= 1.663122D+00 MO Center= 2.2D-01, 3.4D-02, 3.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.245163 7 N s 39 2.663319 2 O s 26 -2.136986 1 C dxz 200 -1.790396 7 N dxz 157 1.140440 6 N py 68 1.112268 3 N s 11 -1.104250 1 C px 206 -1.065027 8 H s 187 0.925732 7 N pz 155 0.875940 6 N s Vector 127 Occ=0.000000D+00 E= 1.728580D+00 MO Center= 4.0D-01, 4.4D-01, 1.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.225576 7 N s 39 -2.564901 2 O s 155 2.284866 6 N s 12 -2.089898 1 C py 11 -1.885192 1 C px 156 -1.819817 6 N px 68 1.606139 3 N s 93 -1.474552 4 C s 70 1.458669 3 N py 202 1.437145 7 N dyz Vector 128 Occ=0.000000D+00 E= 1.735794D+00 MO Center= -8.3D-02, 8.0D-01, 1.9D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.208239 3 N s 12 -5.752628 1 C py 69 5.738924 3 N px 10 -4.427527 1 C s 97 -4.103709 4 C s 72 3.709972 3 N s 184 3.617837 7 N s 156 -3.244842 6 N px 155 3.108801 6 N s 99 2.993158 4 C py Vector 129 Occ=0.000000D+00 E= 1.811606D+00 MO Center= 1.8D-01, -3.8D-02, 1.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -7.964639 4 C s 68 7.921178 3 N s 184 4.313675 7 N s 155 3.117382 6 N s 10 -3.094966 1 C s 157 2.572687 6 N py 69 2.458733 3 N px 99 2.360515 4 C py 159 2.330938 6 N s 161 -1.955776 6 N py Vector 130 Occ=0.000000D+00 E= 1.851547D+00 MO Center= 3.7D-02, -8.1D-01, 1.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.787775 1 C s 155 -2.739119 6 N s 12 2.675042 1 C py 97 2.569158 4 C s 70 2.279169 3 N py 185 2.104770 7 N px 188 -1.842976 7 N s 184 -1.796308 7 N s 68 -1.718831 3 N s 98 1.698234 4 C px Vector 131 Occ=0.000000D+00 E= 1.870767D+00 MO Center= -4.2D-02, -5.9D-02, 9.5D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.663752 7 N s 10 -7.973715 1 C s 159 -5.199131 6 N s 14 -4.959779 1 C s 11 -4.677345 1 C px 101 4.652795 4 C s 185 -4.137656 7 N px 188 4.059153 7 N s 70 3.804664 3 N py 68 3.718759 3 N s Vector 132 Occ=0.000000D+00 E= 1.932397D+00 MO Center= 2.9D-01, -3.2D-01, 1.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.816425 7 N s 155 -9.117750 6 N s 68 -7.039688 3 N s 157 5.334455 6 N py 186 5.217851 7 N py 159 4.632711 6 N s 97 4.232162 4 C s 188 -4.185138 7 N s 99 -3.649215 4 C py 10 -3.266013 1 C s Vector 133 Occ=0.000000D+00 E= 1.965567D+00 MO Center= 2.2D-01, 3.3D-01, 4.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.839195 7 N s 68 7.959281 3 N s 12 -3.465255 1 C py 186 2.653407 7 N py 188 -2.227932 7 N s 157 2.074998 6 N py 180 -1.875919 7 N s 10 -1.843327 1 C s 27 -1.815041 1 C dyy 126 1.766219 5 O s Vector 134 Occ=0.000000D+00 E= 1.979823D+00 MO Center= -1.4D-02, 2.1D-01, -4.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.637543 3 N s 155 7.177301 6 N s 184 3.061033 7 N s 27 -2.572266 1 C dyy 12 -2.453750 1 C py 159 -2.245333 6 N s 87 -2.153942 3 N dzz 215 -1.884199 9 H s 114 -1.835095 4 C dyy 72 -1.768736 3 N s Vector 135 Occ=0.000000D+00 E= 2.007731D+00 MO Center= 2.2D-01, -2.8D-01, 2.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.746158 7 N s 68 -4.496901 3 N s 11 -4.064639 1 C px 185 -3.896761 7 N px 159 -3.825428 6 N s 155 -3.706282 6 N s 156 3.357358 6 N px 98 2.696953 4 C px 188 2.683093 7 N s 97 2.343175 4 C s Vector 136 Occ=0.000000D+00 E= 2.028098D+00 MO Center= 4.1D-01, 2.7D-01, 1.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.247085 6 N s 159 -11.529441 6 N s 68 -11.468100 3 N s 184 -6.585481 7 N s 188 6.536750 7 N s 101 4.326741 4 C s 225 -4.194538 10 H s 72 4.161926 3 N s 14 -3.882014 1 C s 160 3.886394 6 N px Vector 137 Occ=0.000000D+00 E= 2.055179D+00 MO Center= -8.2D-02, -9.3D-01, -3.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.914298 7 N s 155 -7.136461 6 N s 11 -4.527904 1 C px 185 -3.639561 7 N px 97 2.767549 4 C s 68 -2.610146 3 N s 98 1.980656 4 C px 156 1.962759 6 N px 28 1.869578 1 C dyz 24 -1.765775 1 C dxx Vector 138 Occ=0.000000D+00 E= 2.144727D+00 MO Center= 1.6D-01, -5.0D-02, -2.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 5.029894 9 H s 184 4.658002 7 N s 225 4.059953 10 H s 82 -3.548278 3 N dxx 99 3.541688 4 C py 10 -3.192558 1 C s 126 -3.099203 5 O s 114 2.970909 4 C dyy 39 -2.843501 2 O s 101 -2.542734 4 C s Vector 139 Occ=0.000000D+00 E= 2.150919D+00 MO Center= 3.7D-01, 2.9D-01, 3.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.002217 6 N s 188 -5.404365 7 N s 114 4.882403 4 C dyy 225 3.724975 10 H s 215 3.637895 9 H s 126 -3.231029 5 O s 186 3.050721 7 N py 12 -2.856460 1 C py 172 -2.503971 6 N dyy 72 2.378294 3 N s Vector 140 Occ=0.000000D+00 E= 2.190820D+00 MO Center= -2.3D-01, -1.1D+00, -1.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.526694 2 O s 205 -5.982141 8 H s 68 5.215543 3 N s 188 3.554741 7 N s 40 -3.455509 2 O px 25 -3.353018 1 C dxy 184 -3.297379 7 N s 43 -2.431707 2 O s 64 -2.181618 3 N s 42 2.081887 2 O pz Vector 141 Occ=0.000000D+00 E= 2.227089D+00 MO Center= 2.7D-01, -2.8D-01, -4.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.979957 7 N s 188 -9.493328 7 N s 155 -6.910804 6 N s 159 6.223649 6 N s 68 -5.613546 3 N s 101 -3.722118 4 C s 25 3.161227 1 C dxy 14 3.095343 1 C s 72 3.043503 3 N s 198 -2.796027 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.240428D+00 MO Center= -2.0D-01, 4.3D-01, 7.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 3.630540 8 H s 188 3.358876 7 N s 39 -2.969191 2 O s 159 -2.902396 6 N s 115 2.277340 4 C dyz 184 -2.162735 7 N s 155 2.087016 6 N s 40 1.684919 2 O px 144 1.640721 5 O dyz 101 1.504514 4 C s Vector 143 Occ=0.000000D+00 E= 2.259069D+00 MO Center= 3.0D-01, -3.7D-01, -2.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.680082 7 N s 184 -5.310462 7 N s 39 -3.873129 2 O s 215 3.661817 9 H s 12 -3.621159 1 C py 14 -3.494924 1 C s 43 -2.701633 2 O s 201 2.461099 7 N dyy 16 -2.279085 1 C py 203 2.099017 7 N dzz Vector 144 Occ=0.000000D+00 E= 2.285619D+00 MO Center= 7.1D-04, -6.2D-01, -3.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.092982 6 N s 27 2.813111 1 C dyy 114 -2.758048 4 C dyy 225 -2.716068 10 H s 215 2.625266 9 H s 184 2.487218 7 N s 24 -2.388574 1 C dxx 70 -2.246463 3 N py 159 -2.136431 6 N s 199 2.057948 7 N dxy Vector 145 Occ=0.000000D+00 E= 2.383137D+00 MO Center= 3.1D-01, 4.5D-01, 3.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.069776 6 N s 188 -5.228413 7 N s 225 -5.242507 10 H s 155 -4.805125 6 N s 72 -4.083591 3 N s 169 3.934665 6 N dxx 112 3.836548 4 C dxy 215 3.719684 9 H s 39 -3.679778 2 O s 151 3.566933 6 N s Vector 146 Occ=0.000000D+00 E= 2.531909D+00 MO Center= -1.7D-01, -1.1D+00, 2.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.974854 2 O s 12 4.999229 1 C py 41 4.244531 2 O py 225 -3.993056 10 H s 27 -2.924044 1 C dyy 6 -2.790265 1 C s 11 2.601294 1 C px 157 2.594522 6 N py 24 -2.384832 1 C dxx 156 2.336090 6 N px Vector 147 Occ=0.000000D+00 E= 2.596263D+00 MO Center= -3.2D-01, -1.1D+00, 1.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.478747 1 C dxy 205 -3.033167 8 H s 159 -2.191956 6 N s 99 -1.860877 4 C py 68 1.710966 3 N s 188 1.700739 7 N s 215 1.674912 9 H s 69 1.651199 3 N px 126 1.569428 5 O s 70 -1.504152 3 N py Vector 148 Occ=0.000000D+00 E= 2.670440D+00 MO Center= -1.2D-01, 1.4D+00, 1.1D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.796668 4 C dxy 159 -2.675345 6 N s 155 2.303391 6 N s 188 2.212059 7 N s 14 -1.939513 1 C s 25 1.689037 1 C dxy 101 1.613338 4 C s 141 1.618794 5 O dxy 172 -1.619502 6 N dyy 127 -1.453720 5 O px Vector 149 Occ=0.000000D+00 E= 2.703735D+00 MO Center= -4.9D-01, 8.7D-01, 5.5D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.195124 5 O s 99 -6.158398 4 C py 128 -5.400291 5 O py 39 -4.950830 2 O s 12 -4.777806 1 C py 93 -3.854718 4 C s 114 -3.561494 4 C dyy 97 -3.239837 4 C s 155 -3.170557 6 N s 14 -3.035157 1 C s Vector 150 Occ=0.000000D+00 E= 2.754921D+00 MO Center= -4.9D-01, -9.8D-01, 8.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.810206 5 O s 184 6.544967 7 N s 39 -4.268525 2 O s 99 -4.181096 4 C py 155 -3.514291 6 N s 10 -3.404887 1 C s 128 -3.228679 5 O py 93 -2.987815 4 C s 25 -2.572973 1 C dxy 11 -2.555365 1 C px Vector 151 Occ=0.000000D+00 E= 2.898971D+00 MO Center= -6.7D-02, 2.7D-01, 4.6D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.446297 4 C pz 69 1.276150 3 N px 9 1.171659 1 C pz 92 -1.014456 4 C pz 73 0.991110 3 N px 215 0.978456 9 H s 216 0.877043 9 H s 5 -0.824136 1 C pz 10 -0.806543 1 C s 100 -0.760684 4 C pz Vector 152 Occ=0.000000D+00 E= 2.931824D+00 MO Center= -1.0D-01, -2.2D-01, -8.4D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.104461 7 N s 9 -1.463384 1 C pz 11 -1.323876 1 C px 96 1.237390 4 C pz 39 -1.169790 2 O s 5 0.983362 1 C pz 10 -0.919578 1 C s 126 0.861609 5 O s 92 -0.821571 4 C pz 43 0.737152 2 O s Vector 153 Occ=0.000000D+00 E= 3.064463D+00 MO Center= -3.5D-01, 2.7D-01, -9.6D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.371664 9 H s 225 -4.155287 10 H s 69 4.027052 3 N px 156 3.606581 6 N px 159 -3.573971 6 N s 188 2.825403 7 N s 184 2.610092 7 N s 39 2.186278 2 O s 72 1.843451 3 N s 27 -1.828195 1 C dyy Vector 154 Occ=0.000000D+00 E= 3.175465D+00 MO Center= -1.4D-01, 4.0D-02, -4.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.883490 2 O s 126 5.831044 5 O s 184 -3.314459 7 N s 43 -3.034217 2 O s 130 -2.088564 5 O s 159 1.894883 6 N s 225 1.747577 10 H s 53 -1.665198 2 O dxx 58 -1.620001 2 O dzz 10 1.611831 1 C s Vector 155 Occ=0.000000D+00 E= 3.234101D+00 MO Center= -2.6D-01, 1.5D+00, -2.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.470812 5 O s 184 6.150714 7 N s 99 -5.613654 4 C py 39 -5.363830 2 O s 155 -5.026662 6 N s 157 2.996926 6 N py 145 -2.745976 5 O dzz 143 -2.731910 5 O dyy 140 -2.594235 5 O dxx 122 -2.501940 5 O s Vector 156 Occ=0.000000D+00 E= 3.258613D+00 MO Center= -2.0D-01, -6.1D-01, -3.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.228967 2 O s 159 -2.948074 6 N s 69 -2.794600 3 N px 12 2.641057 1 C py 114 2.602021 4 C dyy 126 -2.512701 5 O s 156 2.422468 6 N px 112 -2.338396 4 C dxy 188 2.278861 7 N s 225 -2.213176 10 H s Vector 157 Occ=0.000000D+00 E= 3.280777D+00 MO Center= -4.6D-02, 3.1D-01, -1.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.045513 7 N s 10 2.027407 1 C s 107 1.341295 4 C dxz 11 1.083562 1 C px 20 -1.030229 1 C dxz 159 1.023685 6 N s 39 -1.005573 2 O s 188 -0.966211 7 N s 113 -0.891164 4 C dxz 156 -0.769203 6 N px Vector 158 Occ=0.000000D+00 E= 3.309411D+00 MO Center= -1.4D-01, 4.9D-03, 5.0D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.559221 2 O s 184 1.607550 7 N s 188 1.333739 7 N s 68 -1.259101 3 N s 97 1.172982 4 C s 11 -1.130673 1 C px 22 1.110420 1 C dyz 43 -1.083189 2 O s 155 -0.953132 6 N s 107 0.928983 4 C dxz Vector 159 Occ=0.000000D+00 E= 3.366846D+00 MO Center= -1.3D-01, -2.4D-01, 7.4D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.934370 2 O s 10 -1.638340 1 C s 97 1.294351 4 C s 20 1.150329 1 C dxz 205 -1.141703 8 H s 26 -1.123848 1 C dxz 215 -1.024231 9 H s 126 0.974318 5 O s 216 -0.884717 9 H s 69 -0.850213 3 N px Vector 160 Occ=0.000000D+00 E= 3.383230D+00 MO Center= -3.2D-01, 1.2D-01, 1.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.707436 4 C s 10 -3.517555 1 C s 155 -2.283793 6 N s 68 -2.228590 3 N s 99 -2.218389 4 C py 184 2.121971 7 N s 95 1.475863 4 C py 11 -1.387695 1 C px 130 1.350459 5 O s 74 -1.327728 3 N py Vector 161 Occ=0.000000D+00 E= 3.406316D+00 MO Center= -7.9D-02, -3.5D-02, -9.5D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.743436 3 N s 97 -4.247774 4 C s 10 -3.910889 1 C s 39 -2.285296 2 O s 12 -2.238020 1 C py 69 2.136022 3 N px 159 1.801152 6 N s 155 1.747166 6 N s 156 -1.749064 6 N px 225 1.698515 10 H s Vector 162 Occ=0.000000D+00 E= 3.441238D+00 MO Center= -6.4D-02, 1.6D-01, -1.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.556633 6 N s 184 -3.739379 7 N s 68 2.779039 3 N s 126 -2.408076 5 O s 25 2.353607 1 C dxy 98 -2.302445 4 C px 99 2.296996 4 C py 156 -2.240106 6 N px 97 -2.053775 4 C s 11 2.000386 1 C px Vector 163 Occ=0.000000D+00 E= 3.471606D+00 MO Center= -8.6D-02, 2.1D-01, 1.3D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.711770 7 N s 155 -2.382869 6 N s 126 2.280664 5 O s 10 -1.911175 1 C s 68 1.780340 3 N s 12 -1.763336 1 C py 98 1.743595 4 C px 112 -1.490730 4 C dxy 39 -1.405032 2 O s 69 1.213440 3 N px Vector 164 Occ=0.000000D+00 E= 3.541066D+00 MO Center= -1.6D-01, 2.4D-01, -6.0D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.646027 3 N s 69 2.313752 3 N px 99 2.198035 4 C py 94 2.055496 4 C px 112 -2.058510 4 C dxy 25 1.948280 1 C dxy 98 1.764205 4 C px 27 -1.630627 1 C dyy 39 1.597126 2 O s 97 -1.463243 4 C s Vector 165 Occ=0.000000D+00 E= 3.559137D+00 MO Center= 1.4D-01, -7.4D-02, 1.3D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.488736 1 C s 69 -2.806447 3 N px 72 -2.726039 3 N s 159 2.684564 6 N s 68 -2.575630 3 N s 70 2.353282 3 N py 155 -2.231379 6 N s 215 -2.051071 9 H s 126 1.859184 5 O s 97 -1.842841 4 C s Vector 166 Occ=0.000000D+00 E= 3.582104D+00 MO Center= -1.5D-01, 1.8D-01, 1.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.329659 4 C s 155 -2.887980 6 N s 10 -2.617601 1 C s 70 -2.621304 3 N py 99 -2.451823 4 C py 215 -2.228112 9 H s 39 -2.101295 2 O s 126 2.050422 5 O s 72 -1.933963 3 N s 112 1.903033 4 C dxy Vector 167 Occ=0.000000D+00 E= 3.655278D+00 MO Center= 8.6D-02, -7.9D-01, 1.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.872868 7 N s 39 -5.219148 2 O s 155 -3.866745 6 N s 159 -3.736544 6 N s 126 3.448678 5 O s 188 3.444974 7 N s 185 -2.859633 7 N px 7 -2.544320 1 C px 41 -2.509279 2 O py 101 2.480752 4 C s Vector 168 Occ=0.000000D+00 E= 3.674416D+00 MO Center= 1.1D-01, 3.9D-01, -1.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -2.799819 5 O s 10 2.659780 1 C s 215 -1.701633 9 H s 95 1.548209 4 C py 188 -1.490183 7 N s 184 -1.423993 7 N s 159 1.337945 6 N s 72 -1.318861 3 N s 114 1.297290 4 C dyy 69 -1.206211 3 N px Vector 169 Occ=0.000000D+00 E= 3.691977D+00 MO Center= 3.0D-01, 9.4D-02, -1.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.705736 1 C s 39 -2.607995 2 O s 97 1.726094 4 C s 68 1.686525 3 N s 126 -1.643407 5 O s 8 -1.586085 1 C py 112 -1.544193 4 C dxy 95 1.132057 4 C py 24 -1.094763 1 C dxx 184 1.056472 7 N s Vector 170 Occ=0.000000D+00 E= 3.768180D+00 MO Center= -1.4D-01, -7.0D-03, 5.4D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.669653 4 C s 10 2.405848 1 C s 68 -2.085919 3 N s 155 -1.900542 6 N s 99 -1.860796 4 C py 126 1.849544 5 O s 156 1.828114 6 N px 225 -1.363121 10 H s 159 -1.345343 6 N s 69 -1.120775 3 N px Vector 171 Occ=0.000000D+00 E= 3.796700D+00 MO Center= -1.0D+00, -1.9D+00, 3.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.127127 5 O s 159 -1.980897 6 N s 12 -1.814670 1 C py 184 1.733554 7 N s 155 -1.713442 6 N s 188 1.676693 7 N s 10 -1.611516 1 C s 39 -1.327899 2 O s 25 1.286080 1 C dxy 99 -1.243895 4 C py Vector 172 Occ=0.000000D+00 E= 3.850793D+00 MO Center= -4.4D-01, -1.4D-01, 2.4D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.438596 3 N s 99 3.570189 4 C py 69 3.183411 3 N px 126 -3.038472 5 O s 97 -3.006474 4 C s 10 -2.968789 1 C s 155 2.938317 6 N s 72 2.746055 3 N s 12 -2.549902 1 C py 156 -1.997428 6 N px Vector 173 Occ=0.000000D+00 E= 3.910530D+00 MO Center= 2.9D-01, 7.0D-01, -5.5D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.538024 4 C s 184 2.985066 7 N s 112 -2.262885 4 C dxy 226 -2.016793 10 H s 188 1.935335 7 N s 157 1.895987 6 N py 93 -1.810182 4 C s 111 -1.641974 4 C dxx 160 1.642002 6 N px 70 1.453443 3 N py Vector 174 Occ=0.000000D+00 E= 3.949232D+00 MO Center= 9.6D-01, -2.1D-01, 4.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.080985 7 N s 155 -1.204308 6 N s 188 1.133367 7 N s 183 -1.091739 7 N pz 39 -1.056164 2 O s 11 -1.022877 1 C px 97 0.957482 4 C s 68 -0.933538 3 N s 179 0.873971 7 N pz 99 -0.847138 4 C py Vector 175 Occ=0.000000D+00 E= 3.994474D+00 MO Center= -5.2D-01, -1.0D+00, 2.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.064818 3 N s 155 3.578614 6 N s 99 3.308418 4 C py 184 -3.201855 7 N s 126 -2.703703 5 O s 97 -2.505594 4 C s 69 2.455846 3 N px 11 1.958413 1 C px 188 -1.649425 7 N s 72 1.591729 3 N s Vector 176 Occ=0.000000D+00 E= 4.057489D+00 MO Center= -2.7D-01, -1.2D-02, -9.4D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.082927 3 N s 25 1.679076 1 C dxy 39 -1.623172 2 O s 69 1.492717 3 N px 216 1.323662 9 H s 12 -1.262806 1 C py 73 1.174240 3 N px 226 -1.146435 10 H s 72 1.059396 3 N s 160 0.776943 6 N px Vector 177 Occ=0.000000D+00 E= 4.078425D+00 MO Center= -3.1D-01, -6.2D-02, -9.7D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.201480 1 C s 25 1.521023 1 C dxy 97 1.437519 4 C s 215 -1.295370 9 H s 72 -1.257286 3 N s 70 -1.230508 3 N py 39 -1.125798 2 O s 69 -1.043438 3 N px 67 -0.987759 3 N pz 99 -0.971448 4 C py Vector 178 Occ=0.000000D+00 E= 4.102033D+00 MO Center= 8.2D-01, 3.0D-02, 2.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.371308 1 C dxy 39 -1.300326 2 O s 157 1.053647 6 N py 184 1.040101 7 N s 154 -0.987686 6 N pz 158 0.884765 6 N pz 27 0.793342 1 C dyy 183 0.790092 7 N pz 159 0.764729 6 N s 150 0.754895 6 N pz Vector 179 Occ=0.000000D+00 E= 4.142559D+00 MO Center= 1.5D-01, 3.1D-01, -3.5D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.409440 3 N s 98 -2.650944 4 C px 155 2.456180 6 N s 12 -2.348855 1 C py 157 2.112850 6 N py 159 2.065642 6 N s 126 -2.020019 5 O s 156 -2.014320 6 N px 69 1.874227 3 N px 99 1.864799 4 C py Vector 180 Occ=0.000000D+00 E= 4.182148D+00 MO Center= -7.3D-01, -1.5D+00, 1.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -2.835922 4 C s 72 2.582568 3 N s 184 -1.761635 7 N s 101 -1.524844 4 C s 206 1.453193 8 H s 99 1.343677 4 C py 225 1.300254 10 H s 39 -1.226192 2 O s 68 1.223180 3 N s 111 1.181856 4 C dxx Vector 181 Occ=0.000000D+00 E= 4.234737D+00 MO Center= -1.1D+00, -4.7D-01, 8.8D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.639824 1 C s 27 1.921242 1 C dyy 70 1.836242 3 N py 99 1.669813 4 C py 184 -1.677696 7 N s 126 -1.580116 5 O s 12 1.498328 1 C py 159 1.483113 6 N s 83 1.455620 3 N dxy 157 -1.409168 6 N py Vector 182 Occ=0.000000D+00 E= 4.242674D+00 MO Center= 5.1D-01, -2.1D-02, 4.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.413597 6 N s 68 4.338429 3 N s 99 2.681288 4 C py 156 -2.664273 6 N px 114 -2.545588 4 C dyy 69 2.117377 3 N px 226 1.984299 10 H s 93 -1.912448 4 C s 95 1.816687 4 C py 12 -1.639499 1 C py Vector 183 Occ=0.000000D+00 E= 4.311640D+00 MO Center= 5.6D-01, 6.3D-01, -1.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.431261 4 C s 68 -4.810400 3 N s 156 3.400074 6 N px 69 -3.344058 3 N px 155 -2.758471 6 N s 99 -2.506259 4 C py 114 2.452267 4 C dyy 112 -2.169591 4 C dxy 10 2.083141 1 C s 184 -1.571053 7 N s Vector 184 Occ=0.000000D+00 E= 4.870875D+00 MO Center= 2.2D-01, 5.1D-02, 1.7D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.512951 7 N s 80 1.305248 3 N dyz 167 1.030856 6 N dyz 86 -0.890939 3 N dyz 11 -0.852146 1 C px 173 -0.843796 6 N dyz 196 0.780607 7 N dyz 202 -0.704873 7 N dyz 70 0.671663 3 N py 97 0.585117 4 C s Vector 185 Occ=0.000000D+00 E= 4.905730D+00 MO Center= 1.1D+00, -3.1D-02, 2.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.226394 6 N dxz 6 1.123073 1 C s 10 -1.105528 1 C s 184 -1.053228 7 N s 194 0.950740 7 N dxz 24 0.897631 1 C dxx 97 -0.900602 4 C s 171 -0.881623 6 N dxz 196 0.854787 7 N dyz 68 0.823928 3 N s Vector 186 Occ=0.000000D+00 E= 4.914539D+00 MO Center= 8.8D-01, -3.6D-01, 1.0D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.216699 1 C s 184 -3.132561 7 N s 24 2.377111 1 C dxx 27 2.188850 1 C dyy 181 1.910765 7 N px 185 1.880961 7 N px 10 -1.772901 1 C s 198 -1.586227 7 N dxx 43 1.537196 2 O s 7 1.472041 1 C px Vector 187 Occ=0.000000D+00 E= 4.950654D+00 MO Center= 2.7D-01, -1.7D-01, 1.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.047377 1 C s 184 -2.468521 7 N s 97 -2.416627 4 C s 155 1.775683 6 N s 93 1.455587 4 C s 66 -1.309837 3 N py 83 -1.232667 3 N dxy 95 -1.181566 4 C py 6 -1.004003 1 C s 196 0.896813 7 N dyz Vector 188 Occ=0.000000D+00 E= 4.960110D+00 MO Center= 8.7D-01, -4.7D-01, 1.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.641971 1 C s 97 -1.586057 4 C s 155 1.365203 6 N s 184 -1.324051 7 N s 196 -1.224297 7 N dyz 194 1.149189 7 N dxz 200 -0.850056 7 N dxz 202 0.838531 7 N dyz 6 -0.709290 1 C s 93 0.670217 4 C s Vector 189 Occ=0.000000D+00 E= 5.002077D+00 MO Center= 2.5D-01, 3.5D-01, 5.8D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.472656 4 C s 184 1.259674 7 N s 167 1.234059 6 N dyz 155 -1.166635 6 N s 10 -1.138172 1 C s 80 -1.106646 3 N dyz 70 -1.029134 3 N py 173 -1.014529 6 N dyz 86 1.008583 3 N dyz 68 -0.952336 3 N s Vector 190 Occ=0.000000D+00 E= 5.050224D+00 MO Center= -6.2D-01, -8.6D-02, 1.3D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.630676 7 N s 68 1.874620 3 N s 78 1.637889 3 N dxz 84 -1.522952 3 N dxz 69 1.455633 3 N px 10 -1.218868 1 C s 157 0.832323 6 N py 12 -0.825190 1 C py 27 -0.694149 1 C dyy 186 0.606298 7 N py Vector 191 Occ=0.000000D+00 E= 5.074506D+00 MO Center= 6.7D-01, 5.9D-02, 7.7D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.206258 6 N dxz 171 -1.207532 6 N dxz 184 1.116576 7 N s 194 -1.101427 7 N dxz 200 1.072205 7 N dxz 97 -1.024392 4 C s 10 -0.826746 1 C s 26 0.792909 1 C dxz 80 0.719360 3 N dyz 86 -0.669701 3 N dyz Vector 192 Occ=0.000000D+00 E= 5.088758D+00 MO Center= 1.3D-01, 4.5D-01, 5.9D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.855602 3 N s 184 2.855907 7 N s 97 -2.400211 4 C s 157 2.147606 6 N py 188 -2.126223 7 N s 159 1.915160 6 N s 186 1.741415 7 N py 10 -1.601364 1 C s 126 1.558930 5 O s 155 -1.352309 6 N s Vector 193 Occ=0.000000D+00 E= 5.111534D+00 MO Center= 1.3D-01, -5.0D-01, -1.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.694547 3 N s 184 2.249386 7 N s 10 -2.150856 1 C s 155 1.872423 6 N s 188 1.692747 7 N s 185 -1.461315 7 N px 97 -1.429823 4 C s 159 -1.407427 6 N s 215 -1.226732 9 H s 25 -1.059261 1 C dxy Vector 194 Occ=0.000000D+00 E= 5.129810D+00 MO Center= -2.7D-01, -5.0D-01, -1.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.259257 3 N s 69 1.616068 3 N px 184 -1.592800 7 N s 215 1.459671 9 H s 99 1.412772 4 C py 64 -1.248248 3 N s 82 -1.227540 3 N dxx 155 -1.103176 6 N s 6 -1.003980 1 C s 65 0.873855 3 N px Vector 195 Occ=0.000000D+00 E= 5.142332D+00 MO Center= 5.9D-01, -1.7D-02, 8.9D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.327388 6 N s 170 -2.040206 6 N dxy 157 1.607505 6 N py 156 -1.546533 6 N px 93 -1.474719 4 C s 126 1.437662 5 O s 14 -1.400496 1 C s 98 -1.379560 4 C px 101 1.284300 4 C s 186 1.237466 7 N py Vector 196 Occ=0.000000D+00 E= 5.206634D+00 MO Center= -4.1D-01, 2.0D+00, -2.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.489330 5 O pz 121 -1.203818 5 O pz 129 -0.873822 5 O pz 10 0.627094 1 C s 133 0.503798 5 O pz 171 0.479920 6 N dxz 84 -0.476840 3 N dxz 104 -0.470192 4 C pz 78 0.422675 3 N dxz 165 -0.377271 6 N dxz Vector 197 Occ=0.000000D+00 E= 5.237019D+00 MO Center= -1.1D-01, 1.4D-01, 1.9D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.744870 7 N s 83 -2.675420 3 N dxy 99 -2.117070 4 C py 126 1.924749 5 O s 170 -1.851528 6 N dxy 77 1.545964 3 N dxy 12 -1.424522 1 C py 157 1.334968 6 N py 185 -1.276855 7 N px 43 -1.203353 2 O s Vector 198 Occ=0.000000D+00 E= 5.275563D+00 MO Center= 4.7D-01, -1.2D-01, 1.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.425318 6 N s 184 -4.843335 7 N s 159 -3.536726 6 N s 188 2.678803 7 N s 186 -2.499878 7 N py 12 2.116960 1 C py 39 1.643880 2 O s 68 1.585977 3 N s 199 1.505559 7 N dxy 190 1.478619 7 N py Vector 199 Occ=0.000000D+00 E= 5.294893D+00 MO Center= 1.8D-02, -4.0D-01, 4.8D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.655874 7 N s 155 -4.009875 6 N s 185 -1.630306 7 N px 126 1.482283 5 O s 98 1.398125 4 C px 11 -1.375280 1 C px 97 1.358254 4 C s 188 1.274669 7 N s 199 -1.172184 7 N dxy 68 1.154497 3 N s Vector 200 Occ=0.000000D+00 E= 5.316977D+00 MO Center= 9.6D-01, 1.0D-01, 9.0D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.858082 4 C s 188 1.832008 7 N s 155 1.808394 6 N s 99 1.607192 4 C py 11 -1.568641 1 C px 97 1.502680 4 C s 14 -1.426025 1 C s 93 -1.327759 4 C s 186 -1.260251 7 N py 170 -1.239870 6 N dxy Vector 201 Occ=0.000000D+00 E= 5.390965D+00 MO Center= -2.2D-01, 1.0D+00, -1.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.435903 7 N s 10 2.242548 1 C s 159 1.903060 6 N s 14 1.715923 1 C s 11 1.467788 1 C px 70 -1.348298 3 N py 101 -1.340522 4 C s 98 -1.245064 4 C px 97 -1.185016 4 C s 83 -1.113424 3 N dxy Vector 202 Occ=0.000000D+00 E= 5.597029D+00 MO Center= 9.1D-01, -4.4D-01, 1.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.258890 7 N s 155 -3.564100 6 N s 159 3.098179 6 N s 188 -2.850558 7 N s 25 2.197632 1 C dxy 101 -2.073354 4 C s 180 -2.010724 7 N s 97 -1.902362 4 C s 203 -1.566245 7 N dzz 14 1.546239 1 C s Vector 203 Occ=0.000000D+00 E= 5.729964D+00 MO Center= 1.9D-01, 1.6D-01, 1.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.705114 9 H s 72 2.481485 3 N s 112 -2.017576 4 C dxy 152 1.760911 6 N px 10 -1.706463 1 C s 184 1.633081 7 N s 159 -1.589761 6 N s 225 -1.553891 10 H s 69 1.509241 3 N px 65 1.420874 3 N px Vector 204 Occ=0.000000D+00 E= 5.793246D+00 MO Center= -1.4D-01, -4.0D-02, 9.1D-04, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.033010 7 N s 159 -2.493778 6 N s 98 1.814005 4 C px 114 -1.760892 4 C dyy 97 1.683040 4 C s 126 1.620873 5 O s 170 1.553822 6 N dxy 225 -1.536489 10 H s 112 -1.486820 4 C dxy 156 1.472444 6 N px Vector 205 Occ=0.000000D+00 E= 5.825418D+00 MO Center= 1.2D-01, -1.2D+00, 3.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.721579 7 N s 27 -1.285726 1 C dyy 12 -1.168087 1 C py 11 -1.128581 1 C px 205 -1.133922 8 H s 153 1.104226 6 N py 159 -1.090084 6 N s 36 -0.999490 2 O px 182 0.975742 7 N py 25 -0.966239 1 C dxy Vector 206 Occ=0.000000D+00 E= 5.903024D+00 MO Center= -1.7D-01, -1.3D-01, -5.9D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.402707 6 N s 112 2.284449 4 C dxy 184 -2.104725 7 N s 11 1.558489 1 C px 7 1.492318 1 C px 25 1.426214 1 C dxy 188 -1.320516 7 N s 27 -1.304924 1 C dyy 82 1.263635 3 N dxx 114 -1.197432 4 C dyy Vector 207 Occ=0.000000D+00 E= 5.984791D+00 MO Center= 2.7D-01, 3.8D-01, 2.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.668100 3 N s 225 3.227779 10 H s 155 -2.820697 6 N s 215 -2.771259 9 H s 170 -2.385849 6 N dxy 82 1.710033 3 N dxx 159 1.578805 6 N s 156 -1.539898 6 N px 226 1.502254 10 H s 160 -1.459129 6 N px Vector 208 Occ=0.000000D+00 E= 6.264512D+00 MO Center= -2.9D-01, -1.7D+00, -1.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.280694 3 N s 155 2.047035 6 N s 27 -1.859663 1 C dyy 8 1.520793 1 C py 37 1.526032 2 O py 25 -1.295208 1 C dxy 36 1.294805 2 O px 7 1.092700 1 C px 170 1.080165 6 N dxy 114 -0.994757 4 C dyy Vector 209 Occ=0.000000D+00 E= 6.598804D+00 MO Center= -3.6D-01, 1.7D+00, -2.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.326305 4 C dyy 95 2.821087 4 C py 124 2.350766 5 O py 112 -2.289721 4 C dxy 93 2.154934 4 C s 126 -1.703455 5 O s 143 -1.657825 5 O dyy 155 -1.531252 6 N s 128 1.458051 5 O py 159 1.273189 6 N s Vector 210 Occ=0.000000D+00 E= 6.843391D+00 MO Center= -4.9D-01, 2.3D+00, -3.3D-02, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.870117 5 O dxz 142 -0.978130 5 O dxz 138 0.590315 5 O dyz 113 0.500887 4 C dxz 144 -0.308871 5 O dyz 86 0.226056 3 N dyz 171 0.169902 6 N dxz 173 -0.168045 6 N dyz 158 -0.148268 6 N pz 115 0.143124 4 C dyz Vector 211 Occ=0.000000D+00 E= 6.904473D+00 MO Center= -4.8D-01, 1.7D+00, -3.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 -1.187396 4 C dyy 112 1.173959 4 C dxy 126 0.994044 5 O s 139 -0.854474 5 O dzz 134 0.835668 5 O dxx 95 -0.811545 4 C py 159 -0.791792 6 N s 188 0.792760 7 N s 99 -0.775701 4 C py 93 -0.645764 4 C s Vector 212 Occ=0.000000D+00 E= 6.923915D+00 MO Center= -4.6D-01, -1.7D+00, -5.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.024269 1 C dxy 47 -0.821890 2 O dxx 52 0.822983 2 O dzz 24 -0.725971 1 C dxx 49 -0.691056 2 O dxz 27 0.609666 1 C dyy 58 -0.593960 2 O dzz 184 -0.589471 7 N s 85 0.577366 3 N dyy 70 -0.566137 3 N py Vector 213 Occ=0.000000D+00 E= 6.969634D+00 MO Center= -4.7D-01, -2.2D+00, -5.7D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.932330 2 O dyz 184 -1.524620 7 N s 57 -1.340260 2 O dyz 68 0.834926 3 N s 11 0.729110 1 C px 28 -0.656405 1 C dyz 97 -0.522732 4 C s 42 -0.495240 2 O pz 39 -0.434687 2 O s 27 0.428287 1 C dyy Vector 214 Occ=0.000000D+00 E= 7.086303D+00 MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.912227 5 O dyz 144 -1.423371 5 O dyz 115 -0.997536 4 C dyz 136 -0.591677 5 O dxz 129 0.539031 5 O pz 142 0.442115 5 O dxz 113 0.356034 4 C dxz 84 -0.293885 3 N dxz 171 0.258771 6 N dxz 215 0.242272 9 H s Vector 215 Occ=0.000000D+00 E= 7.132516D+00 MO Center= -4.7D-01, -2.2D+00, -5.3D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.184336 2 O s 25 -1.686730 1 C dxy 205 -1.401129 8 H s 49 1.384891 2 O dxz 24 -1.230024 1 C dxx 40 -1.205328 2 O px 48 1.119111 2 O dxy 55 -1.023757 2 O dxz 41 0.982784 2 O py 54 -0.963667 2 O dxy Vector 216 Occ=0.000000D+00 E= 7.277466D+00 MO Center= -4.8D-01, -3.8D-01, -4.1D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.456848 2 O s 126 3.420521 5 O s 114 -1.635086 4 C dyy 128 -1.607687 5 O py 27 -1.500689 1 C dyy 159 -1.369606 6 N s 41 1.234484 2 O py 48 -1.233363 2 O dxy 54 1.238239 2 O dxy 111 -1.221708 4 C dxx Vector 217 Occ=0.000000D+00 E= 7.306722D+00 MO Center= -4.9D-01, 2.2D+00, -3.2D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.361059 4 C dxy 135 -1.705816 5 O dxy 141 1.635691 5 O dxy 184 -1.107996 7 N s 127 -1.062284 5 O px 159 0.973809 6 N s 114 0.902889 4 C dyy 111 -0.679515 4 C dxx 64 -0.666866 3 N s 151 0.622061 6 N s Vector 218 Occ=0.000000D+00 E= 7.369715D+00 MO Center= -4.9D-01, 1.7D-02, -3.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.583096 5 O s 39 -4.667705 2 O s 99 -2.757474 4 C py 128 -2.318119 5 O py 184 2.231744 7 N s 114 -2.163568 4 C dyy 12 -1.887912 1 C py 159 -1.810275 6 N s 111 -1.648894 4 C dxx 27 1.613311 1 C dyy Vector 219 Occ=0.000000D+00 E= 7.420972D+00 MO Center= -4.7D-01, -1.9D+00, -5.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.188927 5 O s 39 -2.918906 2 O s 12 -2.715187 1 C py 41 -2.262267 2 O py 27 1.521722 1 C dyy 99 -1.476615 4 C py 114 -1.461207 4 C dyy 40 -1.369156 2 O px 128 -1.331190 5 O py 205 -1.309284 8 H s Vector 220 Occ=0.000000D+00 E= 8.782450D+00 MO Center= -5.6D-02, -8.4D-01, 2.1D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.017519 1 C s 6 5.503283 1 C s 97 3.488946 4 C s 18 -3.074921 1 C dxx 23 -3.077915 1 C dzz 21 -3.045027 1 C dyy 27 -3.008829 1 C dyy 24 -2.956329 1 C dxx 29 -2.895773 1 C dzz 72 -2.106546 3 N s Vector 221 Occ=0.000000D+00 E= 8.871089D+00 MO Center= -1.3D-01, 1.0D+00, -6.9D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.018625 4 C s 93 5.434299 4 C s 159 -3.805175 6 N s 114 -3.192670 4 C dyy 188 3.194786 7 N s 108 -3.048079 4 C dyy 110 -3.012742 4 C dzz 105 -2.986313 4 C dxx 116 -2.837785 4 C dzz 111 -2.812329 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273232D+01 MO Center= 1.1D+00, -1.1D-01, 1.6D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.009178 7 N s 155 -6.045794 6 N s 188 -5.014298 7 N s 180 4.753315 7 N s 159 4.404666 6 N s 151 -3.939428 6 N s 14 2.768618 1 C s 101 -2.484087 4 C s 192 -2.430060 7 N dxx 197 -2.438988 7 N dzz Vector 223 Occ=0.000000D+00 E= 1.280139D+01 MO Center= -8.7D-01, 2.5D-02, 2.2D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.741691 3 N s 64 6.444754 3 N s 81 -3.267014 3 N dzz 79 -3.226035 3 N dyy 76 -3.201057 3 N dxx 82 -2.989178 3 N dxx 85 -2.921105 3 N dyy 87 -2.808259 3 N dzz 72 -1.943908 3 N s 60 -1.881581 3 N s Vector 224 Occ=0.000000D+00 E= 1.287349D+01 MO Center= 1.2D+00, 7.4D-02, 1.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.193263 6 N s 155 4.981544 6 N s 180 4.751184 7 N s 184 4.088473 7 N s 166 -2.510798 6 N dyy 168 -2.467675 6 N dzz 163 -2.428583 6 N dxx 195 -2.202844 7 N dyy 172 -2.139974 6 N dyy 197 -2.128228 7 N dzz Vector 225 Occ=0.000000D+00 E= 1.766741D+01 MO Center= -4.7D-01, -1.8D+00, -6.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.298074 2 O s 39 6.143110 2 O s 50 -3.165789 2 O dyy 47 -3.147025 2 O dxx 52 -3.159434 2 O dzz 53 -2.648297 2 O dxx 56 -2.645396 2 O dyy 58 -2.639030 2 O dzz 122 2.509335 5 O s 43 -2.342291 2 O s Vector 226 Occ=0.000000D+00 E= 1.777779D+01 MO Center= -4.9D-01, 1.9D+00, -3.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.943675 5 O s 122 7.062511 5 O s 137 -3.170152 5 O dyy 134 -3.151837 5 O dxx 139 -3.157422 5 O dzz 39 -2.828590 2 O s 99 -2.791159 4 C py 140 -2.791280 5 O dxx 145 -2.788385 5 O dzz 143 -2.655078 5 O dyy Vector 227 Occ=0.000000D+00 E= 3.577082D+01 MO Center= -1.0D-01, 8.8D-01, -3.8D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.687151 4 C s 93 4.820919 4 C s 159 -4.489152 6 N s 89 -4.279152 4 C s 188 3.843427 7 N s 10 -3.359963 1 C s 111 -3.191494 4 C dxx 114 -3.173661 4 C dyy 116 -3.168330 4 C dzz 110 -2.700064 4 C dzz Vector 228 Occ=0.000000D+00 E= 3.582532D+01 MO Center= -6.0D-02, -7.3D-01, 2.5D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.073256 1 C s 97 5.310202 4 C s 6 4.942317 1 C s 2 -4.287887 1 C s 29 -3.179347 1 C dzz 27 -3.035287 1 C dyy 24 -2.988641 1 C dxx 23 -2.705326 1 C dzz 18 -2.600699 1 C dxx 21 -2.578697 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.022758D+01 MO Center= 8.1D-01, -2.7D-01, 1.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.621349 7 N s 180 4.134755 7 N s 188 -3.616378 7 N s 176 -3.420428 7 N s 68 3.220421 3 N s 155 3.074498 6 N s 151 2.680948 6 N s 147 -2.137637 6 N s 201 -2.108436 7 N dyy 203 -2.051671 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.120823D+01 MO Center= 8.9D-01, 4.5D-02, 1.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.156422 7 N s 155 7.081118 6 N s 188 5.663441 7 N s 159 -4.885118 6 N s 68 3.963431 3 N s 147 -3.126197 6 N s 101 3.056643 4 C s 151 3.007376 6 N s 180 -2.907147 7 N s 14 -2.843506 1 C s Vector 231 Occ=0.000000D+00 E= 5.128639D+01 MO Center= -2.9D-01, 2.1D-01, 2.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.043754 3 N s 155 -4.461617 6 N s 64 4.082451 3 N s 60 -3.780731 3 N s 159 3.199520 6 N s 82 -2.809863 3 N dxx 72 -2.753645 3 N s 151 -2.673466 6 N s 85 -2.644595 3 N dyy 87 -2.495356 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.703541D+01 MO Center= -4.8D-01, 1.8D-01, -4.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.382344 5 O s 39 3.984730 2 O s 122 3.737798 5 O s 35 3.631717 2 O s 118 -3.172901 5 O s 31 -2.962108 2 O s 117 1.986338 5 O s 145 -1.866505 5 O dzz 30 1.852579 2 O s 140 -1.861791 5 O dxx Vector 233 Occ=0.000000D+00 E= 6.736660D+01 MO Center= -4.8D-01, -1.5D-01, -4.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.083862 5 O s 39 -5.386675 2 O s 35 -3.753115 2 O s 122 3.354466 5 O s 31 3.197740 2 O s 118 -2.975891 5 O s 184 2.655713 7 N s 99 -2.434496 4 C py 155 -2.269090 6 N s 30 -1.991920 2 O s center of mass -------------- x = 0.02060532 y = 0.02153083 z = -0.00931276 moments of inertia (a.u.) ------------------ 803.417956017418 -7.535800687973 -2.343253775865 -7.535800687973 237.256829587319 1.889178977885 -2.343253775865 1.889178977885 1038.382986960195 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.805037 -0.366666 -0.366666 -0.071704 1 0 1 0 -0.928611 -0.453020 -0.453020 -0.022570 1 0 0 1 0.251937 0.214395 0.214395 -0.176853 2 2 0 0 -23.607620 -78.951582 -78.951582 134.295544 2 1 1 0 8.139679 -2.627219 -2.627219 13.394117 2 1 0 1 -0.664163 -0.662648 -0.662648 0.661133 2 0 2 0 -36.524849 -225.411107 -225.411107 414.297366 2 0 1 1 -1.662514 0.649091 0.649091 -2.960696 2 0 0 2 -29.645226 -15.326156 -15.326156 1.007085 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.098420 -1.976168 0.005303 0.000871 -0.001056 -0.000330 2 O -0.897365 -4.371981 -0.105811 0.000351 0.000371 0.000825 3 N -1.709350 0.063863 0.033390 -0.000519 0.000931 0.000185 4 C -0.227731 2.262049 -0.012515 0.000516 -0.001561 0.000022 5 O -0.931422 4.431816 -0.061625 -0.000432 0.001292 -0.000026 6 N 2.154554 1.273082 0.015990 -0.000078 -0.001724 -0.000014 7 N 2.231994 -1.333873 0.038199 -0.000153 0.001736 -0.000329 8 H -2.405919 -4.592159 0.881282 -0.000448 -0.000078 -0.000490 9 H -3.578171 0.073440 -0.299081 0.000002 0.000015 0.000061 10 H 3.759198 2.280673 0.010651 -0.000110 0.000074 0.000097 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 14.02 | ---------------------------------------- | WALL | 0.01 | 14.04 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -392.70074938 -1.6D-05 0.00136 0.00034 0.00590 0.01976 340.0 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33774 -0.00026 2 Stretch 1 3 1.37562 0.00047 3 Stretch 1 7 1.27930 -0.00015 4 Stretch 2 8 0.96109 0.00012 5 Stretch 3 4 1.40300 -0.00057 6 Stretch 3 9 1.00448 -0.00001 7 Stretch 4 5 1.20735 0.00136 8 Stretch 4 6 1.36505 0.00014 9 Stretch 6 7 1.38020 -0.00120 10 Stretch 6 10 1.00267 -0.00005 11 Bend 1 2 8 110.70240 0.00020 12 Bend 1 3 4 107.70752 -0.00039 13 Bend 1 3 9 127.74710 0.00020 14 Bend 1 7 6 103.69884 0.00025 15 Bend 2 1 3 123.25504 0.00003 16 Bend 2 1 7 123.85179 0.00024 17 Bend 3 1 7 112.87498 -0.00026 18 Bend 3 4 5 128.06059 -0.00002 19 Bend 3 4 6 101.42208 0.00003 20 Bend 4 3 9 122.88593 0.00019 21 Bend 4 6 7 114.24986 0.00037 22 Bend 4 6 10 125.32457 -0.00025 23 Bend 5 4 6 130.51730 -0.00001 24 Bend 7 6 10 120.42438 -0.00013 25 Torsion 1 3 4 5 178.24345 0.00002 26 Torsion 1 3 4 6 -1.81328 -0.00001 27 Torsion 1 7 6 4 0.44685 -0.00001 28 Torsion 1 7 6 10 -179.17783 -0.00003 29 Torsion 2 1 3 4 -176.15418 -0.00004 30 Torsion 2 1 3 9 -10.68380 -0.00003 31 Torsion 2 1 7 6 176.79720 0.00004 32 Torsion 3 1 2 8 -37.65312 0.00030 33 Torsion 3 1 7 6 -1.69329 0.00001 34 Torsion 3 4 6 7 0.89019 0.00003 35 Torsion 3 4 6 10 -179.50648 0.00004 36 Torsion 4 3 1 7 2.34671 -0.00000 37 Torsion 5 4 3 9 11.90769 0.00000 38 Torsion 5 4 6 7 -179.16856 0.00000 39 Torsion 5 4 6 10 0.43477 0.00002 40 Torsion 6 4 3 9 -168.14904 -0.00002 41 Torsion 7 1 2 8 144.01006 0.00027 42 Torsion 7 1 3 9 167.81709 0.00001 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 341.3 Time prior to 1st pass: 341.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7007217842 -6.95D+02 7.28D-05 3.10D-04 348.6 d= 0,ls=0.0,diis 2 -392.7007658835 -4.41D-05 1.69D-05 9.08D-06 355.7 d= 0,ls=0.0,diis 3 -392.7007676777 -1.79D-06 4.31D-06 2.85D-06 362.9 d= 0,ls=0.0,diis 4 -392.7007679160 -2.38D-07 2.47D-06 4.79D-07 370.0 Total DFT energy = -392.700767915970 One electron energy = -1133.887474384939 Coulomb energy = 488.592381635864 Exchange-Corr. energy = -49.819830881880 Nuclear repulsion energy = 302.414155714986 Numeric. integr. density = 52.000000172776 Total iterative time = 28.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970245D+01 MO Center= -4.8D-01, -2.3D+00, -6.0D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553966 2 O s 31 0.464508 2 O s Vector 2 Occ=2.000000D+00 E=-1.960426D+01 MO Center= -4.9D-01, 2.3D+00, -3.2D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553954 5 O s 118 0.464626 5 O s 126 0.029033 5 O s Vector 3 Occ=2.000000D+00 E=-1.482536D+01 MO Center= 1.1D+00, 6.7D-01, 1.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560351 6 N s 147 0.458803 6 N s 155 0.039282 6 N s Vector 4 Occ=2.000000D+00 E=-1.482254D+01 MO Center= -9.1D-01, 3.5D-02, 1.6D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560343 3 N s 60 0.458805 3 N s 68 0.038284 3 N s Vector 5 Occ=2.000000D+00 E=-1.479367D+01 MO Center= 1.2D+00, -7.1D-01, 1.9D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560363 7 N s 176 0.458778 7 N s 184 0.041410 7 N s 188 -0.030831 7 N s Vector 6 Occ=2.000000D+00 E=-1.069436D+01 MO Center= -5.4D-02, -1.0D+00, -1.6D-04, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566486 1 C s 2 0.453240 1 C s 10 0.067791 1 C s 6 0.028044 1 C s Vector 7 Occ=2.000000D+00 E=-1.069244D+01 MO Center= -1.2D-01, 1.2D+00, -6.1D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566494 4 C s 89 0.453289 4 C s 97 0.068826 4 C s 93 0.026681 4 C s Vector 8 Occ=2.000000D+00 E=-1.257528D+00 MO Center= -2.5D-01, -1.3D+00, 1.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.390939 2 O s 39 0.242029 2 O s 6 0.209198 1 C s 64 0.161855 3 N s 180 0.148450 7 N s 151 0.140623 6 N s 31 -0.133689 2 O s 93 0.103295 4 C s 10 0.095697 1 C s 2 -0.087452 1 C s Vector 9 Occ=2.000000D+00 E=-1.210746D+00 MO Center= -7.4D-02, -6.0D-04, 5.5D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.292596 2 O s 151 -0.227298 6 N s 122 -0.220554 5 O s 39 0.213082 2 O s 93 -0.203248 4 C s 126 -0.170737 5 O s 64 -0.151575 3 N s 180 -0.127348 7 N s 31 -0.100124 2 O s 97 -0.096815 4 C s Vector 10 Occ=2.000000D+00 E=-1.149999D+00 MO Center= -4.3D-02, 1.2D+00, -1.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.396682 5 O s 126 0.264636 5 O s 180 -0.201409 7 N s 151 -0.166047 6 N s 118 -0.136591 5 O s 35 0.121953 2 O s 93 0.117608 4 C s 95 0.109088 4 C py 91 0.092800 4 C py 117 -0.088150 5 O s Vector 11 Occ=2.000000D+00 E=-1.047653D+00 MO Center= -2.6D-01, 8.1D-02, -7.8D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.425747 3 N s 151 -0.228266 6 N s 68 0.177170 3 N s 180 -0.170156 7 N s 60 -0.145954 3 N s 155 -0.125466 6 N s 59 -0.094037 3 N s 184 -0.084406 7 N s 147 0.080797 6 N s 122 -0.080006 5 O s Vector 12 Occ=2.000000D+00 E=-9.445952D-01 MO Center= 6.2D-01, -1.7D-02, 1.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.300198 6 N s 180 -0.290437 7 N s 6 -0.221682 1 C s 155 0.147176 6 N s 122 -0.137485 5 O s 93 0.134173 4 C s 184 -0.127768 7 N s 147 -0.101417 6 N s 176 0.097735 7 N s 7 -0.096742 1 C px Vector 13 Occ=2.000000D+00 E=-7.675536D-01 MO Center= 1.3D-01, 3.5D-01, -1.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.269565 4 C s 152 -0.200072 6 N px 65 0.167719 3 N px 215 -0.148398 9 H s 148 -0.137095 6 N px 225 -0.131791 10 H s 61 0.116988 3 N px 64 -0.113640 3 N s 68 -0.106766 3 N s 214 -0.106912 9 H s Vector 14 Occ=2.000000D+00 E=-7.511081D-01 MO Center= -1.8D-01, -9.4D-01, 2.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.266388 1 C s 37 0.178267 2 O py 180 -0.167262 7 N s 66 -0.139932 3 N py 36 0.135920 2 O px 153 0.135609 6 N py 205 -0.122109 8 H s 33 0.120409 2 O py 41 0.118563 2 O py 94 0.102041 4 C px Vector 15 Occ=2.000000D+00 E=-6.992561D-01 MO Center= -5.4D-01, -6.4D-01, 4.6D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.204014 3 N py 8 -0.180315 1 C py 36 0.172905 2 O px 62 0.134289 3 N py 93 0.133727 4 C s 65 -0.129980 3 N px 4 -0.119839 1 C py 7 0.118400 1 C px 70 0.118113 3 N py 32 0.116920 2 O px Vector 16 Occ=2.000000D+00 E=-6.172309D-01 MO Center= 2.6D-02, -3.1D-01, 1.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.175101 6 N py 65 -0.156183 3 N px 182 -0.155311 7 N py 7 0.137970 1 C px 94 0.133172 4 C px 215 0.128747 9 H s 38 0.116386 2 O pz 149 0.114522 6 N py 181 -0.113446 7 N px 61 -0.105199 3 N px Vector 17 Occ=2.000000D+00 E=-6.023305D-01 MO Center= 1.0D-01, 1.2D-01, 1.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.163321 6 N px 9 0.135385 1 C pz 67 0.135532 3 N pz 94 -0.132729 4 C px 225 0.127901 10 H s 215 -0.121536 9 H s 65 0.119332 3 N px 38 0.113395 2 O pz 148 0.110345 6 N px 96 0.106356 4 C pz Vector 18 Occ=2.000000D+00 E=-5.838453D-01 MO Center= 4.2D-01, -1.7D-02, -1.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.164536 6 N px 225 0.165211 10 H s 153 0.137839 6 N py 37 -0.132837 2 O py 65 0.121536 3 N px 8 0.115256 1 C py 148 0.111226 6 N px 182 -0.110633 7 N py 224 0.110603 10 H s 154 -0.102349 6 N pz Vector 19 Occ=2.000000D+00 E=-5.440074D-01 MO Center= -3.4D-01, 1.2D-01, -4.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.230064 5 O s 124 0.211873 5 O py 39 0.190758 2 O s 93 -0.180764 4 C s 122 0.179078 5 O s 37 -0.176226 2 O py 120 0.149197 5 O py 41 -0.141285 2 O py 35 0.136765 2 O s 128 0.134924 5 O py Vector 20 Occ=2.000000D+00 E=-5.236296D-01 MO Center= -3.8D-01, 5.3D-01, -8.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.207268 2 O pz 124 0.207236 5 O py 126 0.206540 5 O s 42 0.166611 2 O pz 122 0.165420 5 O s 95 -0.164389 4 C py 120 0.147169 5 O py 34 0.139681 2 O pz 128 0.133891 5 O py 39 -0.123824 2 O s Vector 21 Occ=2.000000D+00 E=-4.851772D-01 MO Center= -3.0D-01, -1.0D+00, 1.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.256164 2 O px 40 0.213020 2 O px 32 0.173095 2 O px 37 -0.165068 2 O py 41 -0.155525 2 O py 38 0.131601 2 O pz 42 0.127707 2 O pz 33 -0.112265 2 O py 96 -0.112028 4 C pz 125 -0.112279 5 O pz Vector 22 Occ=2.000000D+00 E=-4.324974D-01 MO Center= 2.4D-01, 3.3D-01, -1.1D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.226936 5 O pz 183 -0.216599 7 N pz 129 0.192700 5 O pz 154 -0.177366 6 N pz 187 -0.175544 7 N pz 121 0.151929 5 O pz 38 0.150525 2 O pz 158 -0.149128 6 N pz 179 -0.139922 7 N pz 42 0.133621 2 O pz Vector 23 Occ=2.000000D+00 E=-4.232487D-01 MO Center= 8.8D-01, -1.5D-01, 5.6D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.269966 7 N px 180 0.253649 7 N s 185 0.230485 7 N px 184 0.215003 7 N s 177 0.189075 7 N px 123 0.142728 5 O px 182 -0.140754 7 N py 6 -0.136936 1 C s 151 -0.126484 6 N s 127 0.121741 5 O px Vector 24 Occ=2.000000D+00 E=-3.990166D-01 MO Center= -3.6D-01, 1.2D-02, 1.6D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.318785 3 N pz 71 0.291676 3 N pz 63 0.205880 3 N pz 154 -0.185789 6 N pz 158 -0.168754 6 N pz 38 -0.151356 2 O pz 42 -0.133784 2 O pz 125 -0.124299 5 O pz 150 -0.119144 6 N pz 129 -0.107357 5 O pz Vector 25 Occ=2.000000D+00 E=-3.566469D-01 MO Center= -1.4D-01, 1.4D+00, -1.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.349326 5 O px 127 0.317912 5 O px 119 0.236769 5 O px 184 -0.175932 7 N s 66 0.137465 3 N py 159 -0.134215 6 N s 112 0.131341 4 C dxy 181 -0.114404 7 N px 124 0.102561 5 O py 182 0.101800 7 N py Vector 26 Occ=2.000000D+00 E=-2.937513D-01 MO Center= 3.6D-01, 3.1D-01, 2.6D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.244100 6 N pz 154 0.236949 6 N pz 183 -0.222937 7 N pz 125 -0.221050 5 O pz 187 -0.216789 7 N pz 129 -0.205491 5 O pz 9 -0.180594 1 C pz 13 -0.164285 1 C pz 150 0.154419 6 N pz 121 -0.148474 5 O pz Vector 27 Occ=0.000000D+00 E=-2.500617D-02 MO Center= -2.3D+00, -1.9D+00, 5.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.405577 8 H s 188 -1.217229 7 N s 217 1.113548 9 H s 101 -0.721513 4 C s 16 0.698710 1 C py 15 0.521189 1 C px 206 0.350893 8 H s 73 0.293076 3 N px 72 -0.290318 3 N s 103 0.276028 4 C py Vector 28 Occ=0.000000D+00 E= 6.588780D-03 MO Center= 1.2D+00, 7.8D-01, -5.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.987267 10 H s 188 -1.460029 7 N s 207 -1.191956 8 H s 14 1.079977 1 C s 160 -1.021452 6 N px 72 -1.011914 3 N s 217 0.961069 9 H s 161 -0.835224 6 N py 226 0.711348 10 H s 101 -0.565294 4 C s Vector 29 Occ=0.000000D+00 E= 1.400594D-02 MO Center= -8.5D-01, -1.8D-01, 7.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.700722 9 H s 227 -1.615904 10 H s 73 1.556251 3 N px 14 -1.516281 1 C s 188 1.286748 7 N s 207 -1.250517 8 H s 160 1.180541 6 N px 216 0.824175 9 H s 10 -0.758392 1 C s 102 0.697906 4 C px Vector 30 Occ=0.000000D+00 E= 3.947559D-02 MO Center= -3.9D-01, -4.8D-01, 2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.288109 1 C s 16 2.033299 1 C py 17 1.449819 1 C pz 72 -1.277582 3 N s 73 -0.984457 3 N px 101 -0.962959 4 C s 103 0.925371 4 C py 104 0.915535 4 C pz 97 0.879462 4 C s 159 0.826547 6 N s Vector 31 Occ=0.000000D+00 E= 4.482797D-02 MO Center= 2.4D-01, -4.9D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.309837 1 C s 101 4.887378 4 C s 72 -2.936181 3 N s 159 -2.088596 6 N s 188 -2.037697 7 N s 10 1.858709 1 C s 227 -1.476979 10 H s 97 1.275593 4 C s 130 -1.187858 5 O s 207 -1.149688 8 H s Vector 32 Occ=0.000000D+00 E= 5.956976D-02 MO Center= 6.1D-01, 3.9D-01, -3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.373215 1 C px 16 -2.259442 1 C py 103 -2.043765 4 C py 130 2.052095 5 O s 14 -1.881147 1 C s 72 1.738622 3 N s 217 1.613430 9 H s 101 -1.574194 4 C s 188 -1.480781 7 N s 97 -1.305170 4 C s Vector 33 Occ=0.000000D+00 E= 6.527035D-02 MO Center= 1.5D-01, -7.1D-01, 1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.861270 1 C px 72 2.352120 3 N s 14 -1.821192 1 C s 102 -1.318738 4 C px 101 -1.144748 4 C s 188 -1.134996 7 N s 217 0.905385 9 H s 190 0.884486 7 N py 74 -0.814519 3 N py 43 0.807231 2 O s Vector 34 Occ=0.000000D+00 E= 6.608356D-02 MO Center= -9.6D-01, -2.7D-01, 1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.725268 3 N s 14 -3.684008 1 C s 15 3.383851 1 C px 130 -2.394141 5 O s 103 2.127042 4 C py 207 1.969590 8 H s 102 -1.436384 4 C px 73 1.315634 3 N px 10 -1.264559 1 C s 43 1.106176 2 O s Vector 35 Occ=0.000000D+00 E= 8.016138D-02 MO Center= -2.4D-01, 3.1D-01, -7.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.303861 1 C py 104 -1.718426 4 C pz 17 1.656641 1 C pz 72 -1.510832 3 N s 14 1.470891 1 C s 43 1.403797 2 O s 101 -1.256747 4 C s 188 -0.996029 7 N s 207 0.863414 8 H s 191 -0.606236 7 N pz Vector 36 Occ=0.000000D+00 E= 8.359034D-02 MO Center= -2.2D-01, 8.2D-01, 1.7D-04, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.342349 4 C s 159 -2.702073 6 N s 188 2.229257 7 N s 16 -2.036174 1 C py 14 -1.919036 1 C s 102 1.881491 4 C px 104 1.638857 4 C pz 15 -1.322744 1 C px 206 -0.735025 8 H s 103 -0.694805 4 C py Vector 37 Occ=0.000000D+00 E= 9.272087D-02 MO Center= -5.5D-01, -6.7D-01, 4.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.716041 1 C s 101 -4.956740 4 C s 159 4.642335 6 N s 207 -3.557651 8 H s 103 3.462428 4 C py 43 -3.264313 2 O s 16 -3.220984 1 C py 72 2.551175 3 N s 160 -2.544728 6 N px 15 -2.213034 1 C px Vector 38 Occ=0.000000D+00 E= 1.041347D-01 MO Center= -4.8D-01, 9.2D-01, 2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 7.241924 4 C px 159 -7.101810 6 N s 72 5.519533 3 N s 217 3.968952 9 H s 14 -3.155270 1 C s 15 2.997088 1 C px 227 -2.755631 10 H s 101 2.286173 4 C s 43 1.571704 2 O s 188 -1.155848 7 N s Vector 39 Occ=0.000000D+00 E= 1.143627D-01 MO Center= 4.1D-01, -9.6D-02, -3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.334436 4 C s 14 -18.347687 1 C s 188 18.189975 7 N s 159 -14.770284 6 N s 16 -10.418376 1 C py 103 -8.617896 4 C py 161 4.441359 6 N py 190 3.976787 7 N py 189 -2.342399 7 N px 15 -2.186413 1 C px Vector 40 Occ=0.000000D+00 E= 1.274487D-01 MO Center= -6.5D-01, -3.8D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.987513 4 C s 14 -6.991939 1 C s 73 -4.310676 3 N px 97 2.547787 4 C s 15 2.463832 1 C px 74 -2.428040 3 N py 103 -2.243566 4 C py 10 1.915510 1 C s 217 -1.780730 9 H s 216 -1.445385 9 H s Vector 41 Occ=0.000000D+00 E= 1.395519D-01 MO Center= 9.2D-02, -1.5D-02, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.672557 7 N s 159 6.088093 6 N s 101 4.726734 4 C s 14 -4.127464 1 C s 161 -3.740190 6 N py 190 -2.582182 7 N py 74 -2.117140 3 N py 73 -2.081197 3 N px 217 -1.675764 9 H s 10 1.513917 1 C s Vector 42 Occ=0.000000D+00 E= 1.433086D-01 MO Center= -8.1D-01, 2.4D-01, -5.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.673195 1 C s 101 -10.375809 4 C s 16 5.171014 1 C py 103 4.020043 4 C py 217 -3.295065 9 H s 73 -2.817980 3 N px 159 2.447064 6 N s 74 2.409376 3 N py 10 1.991840 1 C s 161 1.654480 6 N py Vector 43 Occ=0.000000D+00 E= 1.509597D-01 MO Center= 1.7D+00, 1.1D+00, 7.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 6.495280 6 N px 73 4.498010 3 N px 227 -4.248382 10 H s 72 4.037802 3 N s 226 -2.663969 10 H s 97 2.334846 4 C s 217 2.243079 9 H s 161 1.992602 6 N py 216 1.684230 9 H s 188 -1.486951 7 N s Vector 44 Occ=0.000000D+00 E= 1.763585D-01 MO Center= -2.0D-01, -6.4D-01, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.305751 4 C s 188 -7.030132 7 N s 159 4.694194 6 N s 161 -3.774096 6 N py 15 -3.445089 1 C px 190 -2.899025 7 N py 16 -2.789339 1 C py 72 -2.647075 3 N s 206 -2.147926 8 H s 189 1.999664 7 N px Vector 45 Occ=0.000000D+00 E= 1.889034D-01 MO Center= 5.0D-01, -3.8D-01, -3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.416682 4 C s 159 -2.949836 6 N s 189 2.248579 7 N px 206 2.203449 8 H s 160 -2.155886 6 N px 103 -2.056090 4 C py 43 -2.042075 2 O s 161 1.812328 6 N py 72 -1.797099 3 N s 97 -1.491439 4 C s Vector 46 Occ=0.000000D+00 E= 1.953001D-01 MO Center= 8.2D-02, -6.9D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.662263 1 C s 101 -4.587566 4 C s 14 3.695252 1 C s 74 3.066391 3 N py 97 -2.910360 4 C s 15 -2.618420 1 C px 159 2.570266 6 N s 102 2.183139 4 C px 189 1.831181 7 N px 207 -1.819241 8 H s Vector 47 Occ=0.000000D+00 E= 1.997167D-01 MO Center= 4.6D-01, 6.2D-02, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.509749 3 N s 97 -5.320788 4 C s 101 -4.099866 4 C s 159 3.269197 6 N s 73 2.259819 3 N px 189 2.118365 7 N px 188 -1.723096 7 N s 14 -1.607477 1 C s 75 -1.566276 3 N pz 160 -1.538408 6 N px Vector 48 Occ=0.000000D+00 E= 2.084983D-01 MO Center= -4.5D-01, -5.7D-01, 6.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.299699 3 N s 101 -7.994958 4 C s 159 6.681710 6 N s 14 -5.231774 1 C s 10 -4.238658 1 C s 97 -2.741823 4 C s 207 2.399476 8 H s 15 2.370814 1 C px 216 -2.351883 9 H s 16 1.908607 1 C py Vector 49 Occ=0.000000D+00 E= 2.211563D-01 MO Center= 5.9D-01, -2.5D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.567898 1 C px 102 -3.536476 4 C px 72 -3.248117 3 N s 161 3.260403 6 N py 74 -2.863370 3 N py 159 2.877310 6 N s 191 2.245953 7 N pz 73 -2.058867 3 N px 16 1.816301 1 C py 188 1.773357 7 N s Vector 50 Occ=0.000000D+00 E= 2.291755D-01 MO Center= 3.4D-01, -6.2D-01, 8.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.586951 1 C s 16 4.963091 1 C py 190 -4.400050 7 N py 74 4.007620 3 N py 101 -3.770925 4 C s 72 -2.947943 3 N s 160 2.538073 6 N px 10 2.365138 1 C s 15 -2.364612 1 C px 159 2.112373 6 N s Vector 51 Occ=0.000000D+00 E= 2.480256D-01 MO Center= 4.8D-02, -6.6D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.160824 6 N s 15 -3.540338 1 C px 190 -3.444557 7 N py 97 -3.211635 4 C s 73 3.173802 3 N px 188 -3.014605 7 N s 216 2.794821 9 H s 16 -2.574540 1 C py 14 -2.381779 1 C s 72 -2.226721 3 N s Vector 52 Occ=0.000000D+00 E= 2.498074D-01 MO Center= -1.4D-01, -1.3D+00, 3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.562459 1 C s 16 4.680312 1 C py 10 4.139670 1 C s 159 -4.083229 6 N s 101 -3.246163 4 C s 161 3.252321 6 N py 97 2.800163 4 C s 15 2.641454 1 C px 45 -2.470459 2 O py 73 -2.449301 3 N px Vector 53 Occ=0.000000D+00 E= 2.647816D-01 MO Center= -1.9D-01, 4.8D-01, 3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 13.472292 6 N s 73 -6.960856 3 N px 188 -5.630555 7 N s 216 -5.560108 9 H s 14 5.371493 1 C s 226 -4.945117 10 H s 10 4.202698 1 C s 97 3.997386 4 C s 160 2.767792 6 N px 217 -2.570162 9 H s Vector 54 Occ=0.000000D+00 E= 2.680286D-01 MO Center= 3.0D-01, -1.2D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.127179 6 N s 72 -7.167700 3 N s 206 -5.742434 8 H s 43 5.128839 2 O s 190 -4.477470 7 N py 44 -3.162849 2 O px 188 -2.650868 7 N s 46 2.615430 2 O pz 102 -2.389302 4 C px 216 2.233009 9 H s Vector 55 Occ=0.000000D+00 E= 2.734130D-01 MO Center= 2.0D-02, -5.4D-01, -9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.431127 6 N s 188 -5.813639 7 N s 190 -5.442780 7 N py 43 -4.462093 2 O s 161 -4.011455 6 N py 72 3.352121 3 N s 45 -2.601608 2 O py 97 2.321151 4 C s 216 -2.273138 9 H s 14 -2.256729 1 C s Vector 56 Occ=0.000000D+00 E= 2.851063D-01 MO Center= -2.1D-01, -3.5D-01, 1.4D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.524994 4 C s 159 -10.936280 6 N s 188 9.057353 7 N s 14 -8.258229 1 C s 72 -5.979758 3 N s 74 -3.167392 3 N py 97 3.166157 4 C s 160 3.146268 6 N px 43 2.688523 2 O s 103 -2.457325 4 C py Vector 57 Occ=0.000000D+00 E= 2.900610D-01 MO Center= -2.4D-01, 1.8D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.165352 7 N s 159 17.501023 6 N s 14 10.182418 1 C s 72 -10.176415 3 N s 101 -7.071816 4 C s 190 -6.952479 7 N py 16 4.603055 1 C py 161 -4.435932 6 N py 216 4.329901 9 H s 10 4.237205 1 C s Vector 58 Occ=0.000000D+00 E= 2.966474D-01 MO Center= 6.0D-01, 9.6D-02, -7.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.548350 7 N s 159 -11.563773 6 N s 161 11.472933 6 N py 190 7.932475 7 N py 102 -5.303799 4 C px 73 3.740184 3 N px 226 -3.683369 10 H s 72 -3.401890 3 N s 216 3.220342 9 H s 43 -2.974298 2 O s Vector 59 Occ=0.000000D+00 E= 3.197090D-01 MO Center= -4.1D-01, 1.5D+00, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.381310 1 C s 101 -3.711396 4 C s 159 3.505056 6 N s 104 -2.908317 4 C pz 43 -2.801123 2 O s 133 2.456366 5 O pz 17 2.399722 1 C pz 103 2.071021 4 C py 188 -1.915418 7 N s 46 -1.704559 2 O pz Vector 60 Occ=0.000000D+00 E= 3.256743D-01 MO Center= 2.9D-01, 5.3D-01, -4.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.366105 3 N s 14 -7.897810 1 C s 101 7.555007 4 C s 160 6.717299 6 N px 73 6.673343 3 N px 159 -6.212461 6 N s 161 4.498989 6 N py 226 -4.459618 10 H s 155 3.659151 6 N s 103 -3.419673 4 C py Vector 61 Occ=0.000000D+00 E= 3.392360D-01 MO Center= -5.3D-02, 1.6D+00, 3.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.361571 6 N s 188 -9.714985 7 N s 190 -4.972476 7 N py 14 -4.460753 1 C s 160 4.470652 6 N px 161 -4.271350 6 N py 102 -3.184336 4 C px 131 3.012813 5 O px 10 -2.610402 1 C s 101 2.605381 4 C s Vector 62 Occ=0.000000D+00 E= 3.421179D-01 MO Center= 5.6D-02, 8.8D-01, -3.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 31.879087 6 N s 188 -28.278458 7 N s 14 16.840313 1 C s 101 -15.566064 4 C s 103 8.456290 4 C py 190 -7.674876 7 N py 161 -6.900802 6 N py 97 -5.591218 4 C s 10 5.414522 1 C s 43 -4.917905 2 O s Vector 63 Occ=0.000000D+00 E= 3.528596D-01 MO Center= 2.5D-01, 1.0D-01, -1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 26.070178 7 N s 159 -22.469741 6 N s 101 21.898734 4 C s 14 -19.042612 1 C s 16 -13.010836 1 C py 103 -9.580478 4 C py 190 8.849445 7 N py 160 -6.564374 6 N px 130 -5.717492 5 O s 161 4.880021 6 N py Vector 64 Occ=0.000000D+00 E= 3.740750D-01 MO Center= -4.3D-02, -6.1D-01, -3.6D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.623355 4 C s 43 -7.674405 2 O s 72 -4.735500 3 N s 188 4.640816 7 N s 14 -4.565955 1 C s 97 3.824038 4 C s 16 -3.693072 1 C py 10 3.234734 1 C s 103 -3.218258 4 C py 189 -2.970054 7 N px Vector 65 Occ=0.000000D+00 E= 3.824570D-01 MO Center= 4.3D-01, -2.4D-01, -1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -12.070213 7 N s 159 11.479894 6 N s 160 -9.362849 6 N px 43 9.140946 2 O s 72 -6.415567 3 N s 73 -4.881520 3 N px 226 4.611116 10 H s 189 4.397148 7 N px 10 4.178488 1 C s 161 -3.616146 6 N py Vector 66 Occ=0.000000D+00 E= 3.981761D-01 MO Center= -2.2D-01, 1.2D+00, -7.2D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 9.699832 5 O s 188 -9.546003 7 N s 97 -5.874402 4 C s 161 -4.919604 6 N py 74 -4.763337 3 N py 159 3.571630 6 N s 132 -3.391216 5 O py 101 -2.906648 4 C s 226 2.741216 10 H s 15 2.152501 1 C px Vector 67 Occ=0.000000D+00 E= 4.645036D-01 MO Center= -4.5D-01, -2.1D-02, -1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 5.278289 9 H s 72 -3.808947 3 N s 101 3.625471 4 C s 130 -3.537770 5 O s 226 3.231458 10 H s 159 -3.118576 6 N s 15 -3.061683 1 C px 188 3.021665 7 N s 12 -2.826609 1 C py 73 2.709687 3 N px Vector 68 Occ=0.000000D+00 E= 5.068270D-01 MO Center= 2.7D-03, 4.3D-01, 4.0D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.399412 6 N s 188 -14.163540 7 N s 97 -12.734530 4 C s 10 9.112849 1 C s 101 -7.270951 4 C s 190 -6.235239 7 N py 14 5.471537 1 C s 130 5.117262 5 O s 161 -4.414130 6 N py 226 -4.319223 10 H s Vector 69 Occ=0.000000D+00 E= 5.239730D-01 MO Center= -8.5D-01, -1.4D+00, 2.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.811597 6 N s 101 -5.435500 4 C s 188 -5.455983 7 N s 206 -4.830548 8 H s 14 4.213002 1 C s 216 -3.135108 9 H s 73 -2.940461 3 N px 16 2.651082 1 C py 190 -2.511144 7 N py 103 2.067647 4 C py Vector 70 Occ=0.000000D+00 E= 5.304836D-01 MO Center= -7.6D-02, -3.9D-01, 4.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.668948 6 N s 97 -6.507402 4 C s 101 -4.525515 4 C s 11 -3.783114 1 C px 184 3.047459 7 N s 14 2.492992 1 C s 190 -2.354905 7 N py 43 -2.159888 2 O s 93 1.782198 4 C s 74 1.524081 3 N py Vector 71 Occ=0.000000D+00 E= 5.537850D-01 MO Center= -1.3D-01, -5.8D-01, 1.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 22.192708 1 C s 97 11.057077 4 C s 72 -10.407464 3 N s 14 8.629822 1 C s 188 -8.551136 7 N s 6 -5.720240 1 C s 43 -3.940762 2 O s 159 3.828026 6 N s 68 -3.798041 3 N s 101 3.203385 4 C s Vector 72 Occ=0.000000D+00 E= 5.710240D-01 MO Center= -3.2D-01, -1.4D-01, 2.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 3.253552 3 N px 97 -3.234686 4 C s 10 -2.856981 1 C s 184 2.799137 7 N s 15 -2.419138 1 C px 11 -2.388023 1 C px 12 -1.997016 1 C py 74 1.999415 3 N py 161 -1.937663 6 N py 226 1.888728 10 H s Vector 73 Occ=0.000000D+00 E= 5.961168D-01 MO Center= -3.1D-01, -5.9D-01, -1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.690121 1 C s 72 -5.553726 3 N s 97 4.786595 4 C s 14 4.613436 1 C s 68 -3.867364 3 N s 99 -2.974223 4 C py 11 -2.780027 1 C px 160 2.699960 6 N px 184 2.541157 7 N s 155 -2.455584 6 N s Vector 74 Occ=0.000000D+00 E= 6.084102D-01 MO Center= 6.8D-01, -1.7D-02, -3.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.272820 7 N s 72 7.693627 3 N s 14 -7.531078 1 C s 97 6.833706 4 C s 101 6.463131 4 C s 68 5.760259 3 N s 159 -5.690856 6 N s 226 -5.006715 10 H s 16 -4.823956 1 C py 130 -4.155476 5 O s Vector 75 Occ=0.000000D+00 E= 6.263952D-01 MO Center= 1.1D-02, -3.1D-01, -1.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.204694 4 C s 159 -11.246403 6 N s 188 9.536462 7 N s 99 -7.608847 4 C py 72 -6.669163 3 N s 10 -6.416020 1 C s 155 -5.405274 6 N s 68 -5.048968 3 N s 161 3.956711 6 N py 160 3.915743 6 N px Vector 76 Occ=0.000000D+00 E= 6.419735D-01 MO Center= -1.2D-01, 7.0D-01, -4.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.485833 6 N s 226 -5.075303 10 H s 216 4.883676 9 H s 73 4.701817 3 N px 102 -4.109242 4 C px 97 -3.973713 4 C s 161 3.778093 6 N py 101 -3.689096 4 C s 98 -2.863155 4 C px 72 -2.521481 3 N s Vector 77 Occ=0.000000D+00 E= 6.654219D-01 MO Center= -1.9D-01, 6.7D-01, 1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.701945 6 N s 216 5.139055 9 H s 72 -5.089986 3 N s 97 -4.084338 4 C s 73 3.720737 3 N px 68 -3.678727 3 N s 102 -3.674520 4 C px 226 -3.355513 10 H s 10 -3.117566 1 C s 161 3.068880 6 N py Vector 78 Occ=0.000000D+00 E= 6.705292D-01 MO Center= 4.0D-01, 5.8D-02, -4.2D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.996825 4 C s 11 -4.396161 1 C px 101 4.219665 4 C s 188 4.232320 7 N s 130 -4.192971 5 O s 68 3.783079 3 N s 43 -3.582237 2 O s 99 3.491721 4 C py 93 -3.203026 4 C s 72 -2.942637 3 N s Vector 79 Occ=0.000000D+00 E= 6.963971D-01 MO Center= -7.4D-01, -5.0D-01, -7.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.899940 3 N s 10 -8.580874 1 C s 14 -7.585276 1 C s 184 -4.474530 7 N s 155 -4.212966 6 N s 98 4.023430 4 C px 6 3.194374 1 C s 159 -2.826512 6 N s 73 2.574740 3 N px 43 2.166968 2 O s Vector 80 Occ=0.000000D+00 E= 7.131197D-01 MO Center= 2.8D-02, 2.8D-01, -3.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -5.207736 4 C s 12 5.079004 1 C py 98 3.633844 4 C px 160 2.960765 6 N px 159 -2.885794 6 N s 70 2.847783 3 N py 39 2.528439 2 O s 130 2.525995 5 O s 43 2.273807 2 O s 101 2.226881 4 C s Vector 81 Occ=0.000000D+00 E= 7.226451D-01 MO Center= 1.1D-01, 4.1D-01, 2.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.918278 4 C s 188 3.451447 7 N s 101 2.695320 4 C s 73 -2.418632 3 N px 68 -2.384144 3 N s 98 -2.386520 4 C px 14 -1.838347 1 C s 216 -1.844160 9 H s 155 1.829392 6 N s 72 -1.766717 3 N s Vector 82 Occ=0.000000D+00 E= 7.247965D-01 MO Center= -3.2D-01, -5.6D-01, 6.9D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -7.265828 4 C s 14 6.787940 1 C s 72 6.410204 3 N s 188 -5.868187 7 N s 97 -4.989274 4 C s 68 4.871474 3 N s 12 -3.689626 1 C py 73 3.339492 3 N px 69 2.689988 3 N px 98 2.696000 4 C px Vector 83 Occ=0.000000D+00 E= 7.415036D-01 MO Center= -2.4D-01, 4.3D-01, -2.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.802634 4 C s 14 -5.651223 1 C s 99 5.401574 4 C py 130 -5.101120 5 O s 97 4.563514 4 C s 155 4.114915 6 N s 159 -3.755864 6 N s 12 2.799808 1 C py 10 2.584055 1 C s 103 -2.592336 4 C py Vector 84 Occ=0.000000D+00 E= 7.670830D-01 MO Center= 1.2D-01, 4.4D-01, 1.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.391244 6 N s 68 -4.885389 3 N s 101 -3.221036 4 C s 43 -2.823268 2 O s 11 -2.242301 1 C px 72 -2.127854 3 N s 99 -2.008532 4 C py 14 1.970975 1 C s 98 -1.888318 4 C px 155 -1.784824 6 N s Vector 85 Occ=0.000000D+00 E= 7.855879D-01 MO Center= -7.4D-02, -1.2D-01, -4.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -5.601652 6 N s 101 5.477702 4 C s 155 4.902223 6 N s 43 4.687380 2 O s 14 -3.793748 1 C s 11 2.763129 1 C px 12 2.730543 1 C py 160 2.638762 6 N px 10 -2.196049 1 C s 68 2.129826 3 N s Vector 86 Occ=0.000000D+00 E= 7.939709D-01 MO Center= 6.5D-01, -4.9D-01, 2.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.845490 6 N s 155 -5.138434 6 N s 97 -4.778610 4 C s 161 -4.118686 6 N py 12 3.473049 1 C py 68 -3.258039 3 N s 43 3.119157 2 O s 226 3.027100 10 H s 160 -2.864637 6 N px 99 2.794270 4 C py Vector 87 Occ=0.000000D+00 E= 8.175617D-01 MO Center= 1.1D-01, -1.1D-01, 2.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.005546 3 N s 72 -7.056950 3 N s 97 -6.333745 4 C s 159 6.055595 6 N s 160 -5.741095 6 N px 226 4.588172 10 H s 161 -3.243378 6 N py 64 -3.143858 3 N s 73 -3.039458 3 N px 188 -2.987322 7 N s Vector 88 Occ=0.000000D+00 E= 8.306769D-01 MO Center= -3.7D-02, 2.5D-01, 9.1D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.036869 7 N s 155 8.293797 6 N s 72 6.863616 3 N s 10 -6.720398 1 C s 68 -5.901992 3 N s 73 5.620507 3 N px 160 4.631263 6 N px 216 3.776562 9 H s 188 -3.551015 7 N s 226 -2.929490 10 H s Vector 89 Occ=0.000000D+00 E= 8.385217D-01 MO Center= 1.4D-01, 1.4D-01, -2.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.511546 1 C s 68 -8.933661 3 N s 97 7.704900 4 C s 184 -3.129912 7 N s 12 2.819418 1 C py 155 -2.790034 6 N s 14 2.766483 1 C s 130 -2.657748 5 O s 69 -2.182865 3 N px 159 2.180650 6 N s Vector 90 Occ=0.000000D+00 E= 8.501022D-01 MO Center= 1.2D+00, -6.1D-01, 3.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.398491 7 N s 159 17.531167 6 N s 101 -8.127791 4 C s 14 8.080862 1 C s 97 -6.978559 4 C s 160 -5.032968 6 N px 161 -4.777185 6 N py 10 4.207822 1 C s 226 2.875129 10 H s 43 2.726681 2 O s Vector 91 Occ=0.000000D+00 E= 8.669021D-01 MO Center= 8.3D-01, -2.2D-01, -1.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.387505 7 N s 159 -9.317043 6 N s 101 5.619578 4 C s 14 -4.953532 1 C s 68 3.204990 3 N s 184 -2.652023 7 N s 16 -2.498027 1 C py 43 -2.347530 2 O s 97 2.158060 4 C s 10 -2.117335 1 C s Vector 92 Occ=0.000000D+00 E= 8.908073D-01 MO Center= 3.3D-01, -3.0D-01, 2.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -12.047808 6 N s 155 11.051335 6 N s 188 8.918001 7 N s 184 -7.780754 7 N s 97 -5.955088 4 C s 101 5.571574 4 C s 14 -5.531912 1 C s 190 4.377613 7 N py 186 -4.252998 7 N py 157 -2.980981 6 N py Vector 93 Occ=0.000000D+00 E= 9.244307D-01 MO Center= -7.7D-02, -5.5D-01, -9.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.684484 7 N s 159 -9.982223 6 N s 184 -9.726521 7 N s 155 8.158187 6 N s 101 6.200386 4 C s 10 4.910954 1 C s 14 -4.741077 1 C s 72 -4.700643 3 N s 190 4.406322 7 N py 130 -3.742196 5 O s Vector 94 Occ=0.000000D+00 E= 9.394586D-01 MO Center= 1.6D-01, -1.5D-01, 1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.888814 7 N s 10 -7.975234 1 C s 68 6.063217 3 N s 11 -5.927644 1 C px 155 -5.553236 6 N s 185 -5.249512 7 N px 188 4.093886 7 N s 98 3.446003 4 C px 159 -2.988778 6 N s 14 2.565687 1 C s Vector 95 Occ=0.000000D+00 E= 9.591406D-01 MO Center= 7.1D-01, -5.0D-03, 1.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.689824 6 N s 188 -11.490376 7 N s 190 -4.462188 7 N py 184 4.108914 7 N s 155 -4.020189 6 N s 130 3.913838 5 O s 14 3.867222 1 C s 99 -3.743737 4 C py 12 -3.595218 1 C py 161 -3.597272 6 N py Vector 96 Occ=0.000000D+00 E= 9.666008D-01 MO Center= -9.3D-02, -1.2D+00, 4.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.110968 2 O s 159 -5.768722 6 N s 12 4.876689 1 C py 184 -4.212525 7 N s 155 4.004499 6 N s 10 -3.692220 1 C s 72 3.125112 3 N s 188 2.673186 7 N s 99 2.585371 4 C py 130 -2.521684 5 O s Vector 97 Occ=0.000000D+00 E= 1.014045D+00 MO Center= -3.2D-02, 3.0D-02, -4.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.808200 7 N s 184 -5.232481 7 N s 155 5.162723 6 N s 159 -4.022252 6 N s 68 3.464616 3 N s 99 3.477845 4 C py 130 -3.162311 5 O s 97 -2.533509 4 C s 14 -2.262156 1 C s 101 2.169526 4 C s Vector 98 Occ=0.000000D+00 E= 1.032241D+00 MO Center= -1.4D-01, -6.4D-02, -6.4D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.222882 4 C s 155 -5.791382 6 N s 69 -5.423310 3 N px 10 5.385139 1 C s 68 -4.704792 3 N s 99 -4.312770 4 C py 184 -4.304767 7 N s 101 3.438967 4 C s 43 -3.040757 2 O s 72 -2.611227 3 N s Vector 99 Occ=0.000000D+00 E= 1.054919D+00 MO Center= -2.0D-01, 2.4D-01, 4.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.183258 4 C s 99 -6.061938 4 C py 126 4.334283 5 O s 39 4.038584 2 O s 130 3.642548 5 O s 68 -3.552833 3 N s 93 -3.168671 4 C s 155 -3.127816 6 N s 160 2.779293 6 N px 184 2.655039 7 N s Vector 100 Occ=0.000000D+00 E= 1.075909D+00 MO Center= -1.9D-02, 6.7D-01, 3.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -5.546325 5 O s 69 5.501265 3 N px 99 5.150538 4 C py 68 4.904788 3 N s 43 -3.467206 2 O s 39 3.282603 2 O s 215 2.836372 9 H s 128 2.476371 5 O py 188 2.428493 7 N s 12 -2.215564 1 C py Vector 101 Occ=0.000000D+00 E= 1.095815D+00 MO Center= 1.5D-01, -2.8D-01, -1.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.000699 6 N s 156 -4.241258 6 N px 184 -4.262245 7 N s 10 3.401858 1 C s 43 -2.860784 2 O s 225 2.664195 10 H s 68 2.075866 3 N s 185 2.076364 7 N px 188 -1.944757 7 N s 97 -1.881369 4 C s Vector 102 Occ=0.000000D+00 E= 1.108152D+00 MO Center= 8.7D-03, -2.3D-01, 1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.831119 7 N s 97 8.169845 4 C s 155 -7.404265 6 N s 68 -6.644805 3 N s 99 -5.708163 4 C py 11 -5.139908 1 C px 156 4.664577 6 N px 159 -4.046912 6 N s 188 3.881049 7 N s 72 -3.773852 3 N s Vector 103 Occ=0.000000D+00 E= 1.117491D+00 MO Center= -4.1D-01, -1.1D+00, -3.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.479456 7 N s 101 7.199846 4 C s 14 -7.077269 1 C s 43 -6.328276 2 O s 16 -6.025808 1 C py 159 -5.581520 6 N s 97 -5.206356 4 C s 68 4.980238 3 N s 10 -3.744639 1 C s 39 3.394120 2 O s Vector 104 Occ=0.000000D+00 E= 1.143015D+00 MO Center= -3.1D-01, -8.4D-01, 1.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.481555 7 N s 101 -4.037721 4 C s 14 3.941085 1 C s 159 3.881724 6 N s 155 -3.724081 6 N s 11 -3.179185 1 C px 188 -3.144949 7 N s 16 2.877120 1 C py 39 -2.343392 2 O s 103 1.871448 4 C py Vector 105 Occ=0.000000D+00 E= 1.170942D+00 MO Center= -3.2D-01, -7.2D-01, -1.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.139329 1 C s 68 -5.726836 3 N s 101 4.536165 4 C s 126 -3.910047 5 O s 97 3.816836 4 C s 39 -3.309614 2 O s 159 -3.191461 6 N s 14 -3.150232 1 C s 11 -2.786265 1 C px 156 2.526127 6 N px Vector 106 Occ=0.000000D+00 E= 1.179565D+00 MO Center= -2.8D-01, 7.9D-01, -6.0D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.440496 4 C s 68 -6.811312 3 N s 12 6.695044 1 C py 39 6.066131 2 O s 184 -5.347112 7 N s 10 4.589441 1 C s 69 -3.772576 3 N px 156 3.270289 6 N px 130 -2.905678 5 O s 226 -2.571299 10 H s Vector 107 Occ=0.000000D+00 E= 1.221537D+00 MO Center= -3.9D-01, 1.8D+00, -1.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.150784 4 C s 68 2.915776 3 N s 129 -1.896094 5 O pz 133 1.333127 5 O pz 104 -1.313910 4 C pz 99 1.052187 4 C py 12 -0.945120 1 C py 155 0.919649 6 N s 71 -0.902294 3 N pz 184 -0.902619 7 N s Vector 108 Occ=0.000000D+00 E= 1.222600D+00 MO Center= -5.5D-02, 7.9D-01, 2.2D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.099547 7 N s 10 -6.602888 1 C s 11 -4.873975 1 C px 68 -3.651193 3 N s 97 3.534292 4 C s 99 -3.232014 4 C py 126 3.234988 5 O s 159 -2.896697 6 N s 12 -2.828861 1 C py 72 2.683914 3 N s Vector 109 Occ=0.000000D+00 E= 1.244938D+00 MO Center= -9.7D-02, 5.5D-01, 9.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.971929 1 C s 188 -6.669261 7 N s 97 -5.247453 4 C s 159 4.671845 6 N s 184 -3.590438 7 N s 14 3.385228 1 C s 70 2.757949 3 N py 126 2.377384 5 O s 39 -2.140951 2 O s 161 -2.092942 6 N py Vector 110 Occ=0.000000D+00 E= 1.275932D+00 MO Center= -2.2D-01, 3.2D-01, -3.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.776625 7 N s 11 -6.943232 1 C px 155 -4.382645 6 N s 39 -4.013529 2 O s 97 3.551749 4 C s 10 -3.077860 1 C s 70 3.058489 3 N py 98 2.751518 4 C px 188 2.363697 7 N s 68 -2.166539 3 N s Vector 111 Occ=0.000000D+00 E= 1.297105D+00 MO Center= -3.1D-01, -1.6D-05, -1.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.132612 4 C s 126 -6.612250 5 O s 10 -6.351649 1 C s 159 -6.336808 6 N s 39 5.628663 2 O s 184 -5.446973 7 N s 188 5.183482 7 N s 70 -5.124527 3 N py 11 4.974828 1 C px 12 4.885390 1 C py Vector 112 Occ=0.000000D+00 E= 1.312612D+00 MO Center= 3.9D-02, -3.2D-01, 2.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.684831 4 C s 12 -8.283927 1 C py 39 -7.224122 2 O s 10 -4.495374 1 C s 157 -4.037844 6 N py 70 -3.742447 3 N py 68 3.332528 3 N s 188 3.046229 7 N s 159 -2.930318 6 N s 99 -2.705556 4 C py Vector 113 Occ=0.000000D+00 E= 1.346806D+00 MO Center= 3.9D-01, -2.6D-01, 2.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.933665 6 N s 184 9.278190 7 N s 10 7.860152 1 C s 157 7.011780 6 N py 188 -6.807403 7 N s 97 -5.750718 4 C s 126 5.436541 5 O s 12 -5.248080 1 C py 99 -3.817271 4 C py 186 3.721635 7 N py Vector 114 Occ=0.000000D+00 E= 1.362186D+00 MO Center= -5.0D-02, -3.5D-01, 3.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.336399 7 N s 99 -4.013612 4 C py 126 3.767316 5 O s 157 3.656623 6 N py 155 -3.299900 6 N s 68 -3.196447 3 N s 39 -3.162386 2 O s 159 2.335321 6 N s 10 2.142330 1 C s 186 1.802168 7 N py Vector 115 Occ=0.000000D+00 E= 1.393124D+00 MO Center= -4.4D-01, -6.9D-01, 3.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.795144 1 C s 39 5.522876 2 O s 12 5.444969 1 C py 68 -4.306021 3 N s 126 -3.942807 5 O s 70 3.292433 3 N py 11 -2.913308 1 C px 188 -2.892124 7 N s 159 2.825863 6 N s 72 -2.802391 3 N s Vector 116 Occ=0.000000D+00 E= 1.411097D+00 MO Center= -2.5D-01, 1.8D-01, 1.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.150012 4 C s 99 8.212323 4 C py 68 7.173627 3 N s 126 -7.055966 5 O s 10 5.668204 1 C s 159 -4.795033 6 N s 155 4.705515 6 N s 184 -4.466433 7 N s 130 -4.328812 5 O s 101 3.795049 4 C s Vector 117 Occ=0.000000D+00 E= 1.438046D+00 MO Center= -1.7D-01, 3.2D-01, -5.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.905530 4 C s 10 6.807969 1 C s 99 5.948819 4 C py 126 -5.920411 5 O s 155 4.439643 6 N s 226 -4.225613 10 H s 216 3.968763 9 H s 130 -3.660547 5 O s 69 3.490007 3 N px 184 -3.358066 7 N s Vector 118 Occ=0.000000D+00 E= 1.472719D+00 MO Center= -2.1D-01, -1.5D-01, 2.2D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.651472 5 O s 155 8.145657 6 N s 99 8.022054 4 C py 98 -6.854090 4 C px 159 5.988105 6 N s 156 -5.826344 6 N px 184 -3.452499 7 N s 10 -3.300020 1 C s 130 -3.292353 5 O s 97 -3.102901 4 C s Vector 119 Occ=0.000000D+00 E= 1.485647D+00 MO Center= -2.0D-01, -1.2D-01, -1.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.183605 1 C s 99 4.857909 4 C py 126 -4.538525 5 O s 68 4.208657 3 N s 188 -3.502296 7 N s 6 -2.551255 1 C s 24 -2.380301 1 C dxx 161 -2.250298 6 N py 216 -2.234457 9 H s 130 -2.069195 5 O s Vector 120 Occ=0.000000D+00 E= 1.519120D+00 MO Center= 2.4D-01, 6.2D-01, -3.9D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.496754 4 C s 184 6.800053 7 N s 126 6.441845 5 O s 99 -4.710112 4 C py 72 -4.559122 3 N s 93 -4.324413 4 C s 157 4.177694 6 N py 114 -3.883314 4 C dyy 12 -3.409231 1 C py 155 -3.266996 6 N s Vector 121 Occ=0.000000D+00 E= 1.541217D+00 MO Center= -1.3D-01, -4.8D-01, 4.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 13.963559 1 C s 97 8.228248 4 C s 68 -7.238734 3 N s 72 -6.329858 3 N s 14 5.878955 1 C s 6 -5.205540 1 C s 24 -5.184518 1 C dxx 70 -4.594420 3 N py 69 -4.557387 3 N px 39 3.903812 2 O s Vector 122 Occ=0.000000D+00 E= 1.553594D+00 MO Center= -3.6D-02, 9.2D-01, 3.9D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.512523 4 C s 10 6.816440 1 C s 72 -6.706562 3 N s 101 5.476360 4 C s 126 5.259520 5 O s 159 -5.178716 6 N s 93 -5.076917 4 C s 70 4.714030 3 N py 111 -4.656682 4 C dxx 68 -4.588275 3 N s Vector 123 Occ=0.000000D+00 E= 1.579396D+00 MO Center= -1.1D-01, 2.2D-01, -2.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.960384 4 C s 68 -7.399043 3 N s 99 -6.776000 4 C py 126 6.121158 5 O s 69 -5.819488 3 N px 188 5.694828 7 N s 159 -5.497591 6 N s 101 4.395604 4 C s 93 -4.161235 4 C s 155 -3.509398 6 N s Vector 124 Occ=0.000000D+00 E= 1.606713D+00 MO Center= 2.4D-01, 3.1D-01, 3.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.713981 4 C s 155 -9.658553 6 N s 99 -8.473806 4 C py 156 8.425114 6 N px 159 -6.783206 6 N s 188 6.557351 7 N s 126 6.224161 5 O s 225 -5.281863 10 H s 98 5.099771 4 C px 68 -4.936089 3 N s Vector 125 Occ=0.000000D+00 E= 1.652967D+00 MO Center= 5.3D-02, 1.2D-01, 3.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.362055 3 N s 155 -5.826058 6 N s 184 -4.457040 7 N s 69 4.386286 3 N px 156 3.426570 6 N px 215 2.898377 9 H s 11 2.811367 1 C px 64 -2.432342 3 N s 98 2.212811 4 C px 126 -1.838915 5 O s Vector 126 Occ=0.000000D+00 E= 1.664502D+00 MO Center= 2.2D-01, 3.9D-02, 3.6D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.323357 7 N s 39 2.691453 2 O s 26 -2.155565 1 C dxz 200 -1.790925 7 N dxz 11 -1.157480 1 C px 157 1.114959 6 N py 206 -1.066311 8 H s 155 1.057561 6 N s 187 0.925034 7 N pz 6 -0.890372 1 C s Vector 127 Occ=0.000000D+00 E= 1.728628D+00 MO Center= 3.8D-01, 4.8D-01, 1.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.386666 7 N s 39 -2.653391 2 O s 155 2.421768 6 N s 12 -2.280392 1 C py 68 2.030483 3 N s 156 -1.952122 6 N px 11 -1.892746 1 C px 93 -1.529932 4 C s 10 -1.495899 1 C s 70 1.489481 3 N py Vector 128 Occ=0.000000D+00 E= 1.735870D+00 MO Center= -6.3D-02, 7.6D-01, 1.4D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.174792 3 N s 69 5.704866 3 N px 12 -5.638336 1 C py 10 -4.414482 1 C s 97 -4.114586 4 C s 72 3.678064 3 N s 184 3.507768 7 N s 156 -3.171910 6 N px 155 3.021896 6 N s 99 2.993073 4 C py Vector 129 Occ=0.000000D+00 E= 1.811183D+00 MO Center= 1.7D-01, -5.6D-02, 1.1D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.906641 3 N s 97 -7.930317 4 C s 184 4.273641 7 N s 155 3.065429 6 N s 10 -3.033393 1 C s 157 2.566814 6 N py 69 2.443942 3 N px 99 2.380211 4 C py 159 2.314595 6 N s 161 -1.957634 6 N py Vector 130 Occ=0.000000D+00 E= 1.851258D+00 MO Center= 4.6D-02, -8.0D-01, 9.2D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.785544 1 C s 155 -2.786836 6 N s 12 2.686811 1 C py 97 2.601103 4 C s 70 2.333513 3 N py 185 2.122833 7 N px 184 -1.828289 7 N s 188 -1.820528 7 N s 98 1.759827 4 C px 68 -1.711754 3 N s Vector 131 Occ=0.000000D+00 E= 1.870857D+00 MO Center= -3.7D-02, -6.2D-02, 8.0D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.619072 7 N s 10 -7.986784 1 C s 159 -5.235997 6 N s 14 -4.971605 1 C s 11 -4.690811 1 C px 101 4.656609 4 C s 185 -4.138527 7 N px 188 4.104322 7 N s 70 3.798939 3 N py 68 3.627066 3 N s Vector 132 Occ=0.000000D+00 E= 1.932355D+00 MO Center= 3.0D-01, -3.4D-01, 9.6D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.984030 7 N s 155 -9.183984 6 N s 68 -6.791871 3 N s 157 5.375810 6 N py 186 5.298324 7 N py 159 4.711895 6 N s 188 -4.291676 7 N s 97 4.175186 4 C s 99 -3.611197 4 C py 10 -3.266037 1 C s Vector 133 Occ=0.000000D+00 E= 1.965495D+00 MO Center= 2.0D-01, 3.7D-01, 4.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.504486 7 N s 68 7.549909 3 N s 12 -3.364050 1 C py 186 2.481770 7 N py 188 -2.026285 7 N s 157 1.914413 6 N py 10 -1.843196 1 C s 180 -1.809729 7 N s 39 -1.775394 2 O s 27 -1.714858 1 C dyy Vector 134 Occ=0.000000D+00 E= 1.978939D+00 MO Center= -9.5D-03, 1.9D-01, -4.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.983444 3 N s 155 7.109211 6 N s 184 3.394755 7 N s 27 -2.638284 1 C dyy 12 -2.577337 1 C py 87 -2.206265 3 N dzz 159 -2.172739 6 N s 215 -1.941716 9 H s 114 -1.887666 4 C dyy 72 -1.808395 3 N s Vector 135 Occ=0.000000D+00 E= 2.007579D+00 MO Center= 2.2D-01, -2.8D-01, 2.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.747187 7 N s 68 -4.423195 3 N s 11 -4.072389 1 C px 185 -3.913278 7 N px 159 -3.849312 6 N s 155 -3.657629 6 N s 156 3.351278 6 N px 188 2.720896 7 N s 98 2.690580 4 C px 97 2.328722 4 C s Vector 136 Occ=0.000000D+00 E= 2.028077D+00 MO Center= 4.1D-01, 2.8D-01, 1.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.253388 6 N s 68 -11.496641 3 N s 159 -11.500146 6 N s 184 -6.591706 7 N s 188 6.514333 7 N s 101 4.333378 4 C s 225 -4.199458 10 H s 72 4.155026 3 N s 14 -3.894663 1 C s 160 3.900453 6 N px Vector 137 Occ=0.000000D+00 E= 2.055351D+00 MO Center= -9.6D-02, -9.4D-01, -4.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.800273 7 N s 155 -7.040059 6 N s 11 -4.533234 1 C px 185 -3.613081 7 N px 97 2.795203 4 C s 68 -2.751968 3 N s 98 1.971165 4 C px 156 1.967067 6 N px 28 1.869761 1 C dyz 24 -1.764537 1 C dxx Vector 138 Occ=0.000000D+00 E= 2.145003D+00 MO Center= 1.6D-01, -4.2D-02, -2.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 5.018865 9 H s 184 4.723597 7 N s 225 4.054535 10 H s 82 -3.547408 3 N dxx 99 3.533477 4 C py 10 -3.220619 1 C s 126 -3.095677 5 O s 114 2.979154 4 C dyy 39 -2.780997 2 O s 101 -2.545995 4 C s Vector 139 Occ=0.000000D+00 E= 2.150702D+00 MO Center= 3.7D-01, 3.0D-01, 3.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.967056 6 N s 188 -5.347896 7 N s 114 4.903479 4 C dyy 225 3.720298 10 H s 215 3.633017 9 H s 126 -3.257886 5 O s 186 3.032200 7 N py 12 -2.827737 1 C py 172 -2.505551 6 N dyy 112 -2.367826 4 C dxy Vector 140 Occ=0.000000D+00 E= 2.191575D+00 MO Center= -2.5D-01, -1.1D+00, -1.4D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.525206 2 O s 205 -6.049115 8 H s 68 4.968744 3 N s 40 -3.437701 2 O px 188 3.333091 7 N s 25 -3.238342 1 C dxy 184 -3.174940 7 N s 43 -2.446504 2 O s 42 2.150060 2 O pz 55 -2.119026 2 O dxz Vector 141 Occ=0.000000D+00 E= 2.227175D+00 MO Center= 3.1D-01, -3.7D-01, -3.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.230885 7 N s 188 -9.879851 7 N s 155 -6.938175 6 N s 159 6.391295 6 N s 68 -5.793759 3 N s 101 -3.820094 4 C s 25 3.258625 1 C dxy 14 3.204087 1 C s 72 3.127640 3 N s 198 -2.904852 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.240632D+00 MO Center= -2.1D-01, 4.8D-01, 6.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 3.571002 8 H s 39 -3.036535 2 O s 188 3.023203 7 N s 159 -2.622157 6 N s 115 2.322827 4 C dyz 155 1.753966 6 N s 184 -1.705248 7 N s 144 1.672708 5 O dyz 40 1.642782 2 O px 101 1.340310 4 C s Vector 143 Occ=0.000000D+00 E= 2.259673D+00 MO Center= 2.9D-01, -3.5D-01, -2.6D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.421521 7 N s 184 -5.109915 7 N s 39 -3.859389 2 O s 12 -3.645175 1 C py 215 3.609571 9 H s 14 -3.411538 1 C s 43 -2.714601 2 O s 201 2.425207 7 N dyy 16 -2.245809 1 C py 155 -2.108327 6 N s Vector 144 Occ=0.000000D+00 E= 2.284623D+00 MO Center= -5.6D-03, -6.1D-01, -3.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.191029 6 N s 27 2.832624 1 C dyy 114 -2.763629 4 C dyy 225 -2.717231 10 H s 215 2.649951 9 H s 24 -2.392128 1 C dxx 184 2.256053 7 N s 70 -2.230103 3 N py 159 -2.217605 6 N s 199 2.072198 7 N dxy Vector 145 Occ=0.000000D+00 E= 2.382885D+00 MO Center= 3.1D-01, 4.4D-01, 3.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.071016 6 N s 188 -5.226217 7 N s 225 -5.221313 10 H s 155 -4.780545 6 N s 72 -4.095096 3 N s 169 3.921624 6 N dxx 112 3.839124 4 C dxy 39 -3.707750 2 O s 215 3.719215 9 H s 151 3.553620 6 N s Vector 146 Occ=0.000000D+00 E= 2.530208D+00 MO Center= -1.7D-01, -1.1D+00, 2.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.928554 2 O s 12 5.022822 1 C py 41 4.218888 2 O py 225 -4.008361 10 H s 27 -2.903540 1 C dyy 6 -2.774058 1 C s 11 2.589123 1 C px 157 2.575873 6 N py 24 -2.370433 1 C dxx 156 2.348529 6 N px Vector 147 Occ=0.000000D+00 E= 2.597353D+00 MO Center= -3.1D-01, -1.1D+00, 1.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.496942 1 C dxy 205 -3.025412 8 H s 159 -2.217163 6 N s 99 -1.875407 4 C py 188 1.743535 7 N s 215 1.690101 9 H s 68 1.655055 3 N s 69 1.657580 3 N px 126 1.579002 5 O s 70 -1.515653 3 N py Vector 148 Occ=0.000000D+00 E= 2.670757D+00 MO Center= -1.1D-01, 1.4D+00, 1.1D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.814909 4 C dxy 159 -2.684097 6 N s 155 2.298516 6 N s 188 2.239180 7 N s 14 -1.968171 1 C s 25 1.750283 1 C dxy 101 1.645467 4 C s 172 -1.635277 6 N dyy 141 1.614074 5 O dxy 127 -1.447726 5 O px Vector 149 Occ=0.000000D+00 E= 2.703389D+00 MO Center= -4.9D-01, 8.0D-01, 7.6D-03, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.053461 5 O s 99 -6.095623 4 C py 128 -5.338164 5 O py 39 -4.938083 2 O s 12 -4.731726 1 C py 93 -3.806012 4 C s 114 -3.534411 4 C dyy 97 -3.199215 4 C s 155 -3.137304 6 N s 14 -2.995130 1 C s Vector 150 Occ=0.000000D+00 E= 2.753341D+00 MO Center= -5.0D-01, -9.2D-01, 8.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.038545 5 O s 184 6.510870 7 N s 99 -4.297259 4 C py 39 -4.234569 2 O s 155 -3.532817 6 N s 10 -3.419370 1 C s 128 -3.332921 5 O py 93 -3.055803 4 C s 11 -2.522901 1 C px 25 -2.489706 1 C dxy Vector 151 Occ=0.000000D+00 E= 2.899030D+00 MO Center= -6.8D-02, 2.7D-01, 3.6D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.448836 4 C pz 69 1.282504 3 N px 9 1.168552 1 C pz 92 -1.016054 4 C pz 73 0.991972 3 N px 215 0.984172 9 H s 216 0.879569 9 H s 5 -0.821988 1 C pz 10 -0.822857 1 C s 100 -0.761903 4 C pz Vector 152 Occ=0.000000D+00 E= 2.932515D+00 MO Center= -1.0D-01, -2.2D-01, -1.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.097122 7 N s 9 -1.466394 1 C pz 11 -1.326206 1 C px 96 1.236064 4 C pz 39 -1.153493 2 O s 5 0.984721 1 C pz 10 -0.896990 1 C s 126 0.870474 5 O s 92 -0.820060 4 C pz 43 0.722826 2 O s Vector 153 Occ=0.000000D+00 E= 3.064549D+00 MO Center= -3.5D-01, 2.7D-01, -1.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.365122 9 H s 225 -4.158662 10 H s 69 4.020992 3 N px 156 3.605313 6 N px 159 -3.578248 6 N s 188 2.833015 7 N s 184 2.605645 7 N s 39 2.209559 2 O s 27 -1.830005 1 C dyy 72 1.837756 3 N s Vector 154 Occ=0.000000D+00 E= 3.175302D+00 MO Center= -1.4D-01, 4.9D-02, -4.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.872307 2 O s 126 5.834666 5 O s 184 -3.370597 7 N s 43 -3.032431 2 O s 130 -2.096865 5 O s 159 1.915681 6 N s 225 1.756475 10 H s 10 1.651249 1 C s 53 -1.654186 2 O dxx 58 -1.617945 2 O dzz Vector 155 Occ=0.000000D+00 E= 3.234096D+00 MO Center= -2.5D-01, 1.5D+00, -2.6D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.449596 5 O s 184 6.167718 7 N s 99 -5.626164 4 C py 39 -5.323642 2 O s 155 -5.023078 6 N s 157 3.016456 6 N py 145 -2.746701 5 O dzz 143 -2.731488 5 O dyy 140 -2.592523 5 O dxx 156 2.532196 6 N px Vector 156 Occ=0.000000D+00 E= 3.258492D+00 MO Center= -2.1D-01, -6.4D-01, -3.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.363534 2 O s 159 -2.924177 6 N s 69 -2.755825 3 N px 12 2.663659 1 C py 126 -2.640646 5 O s 114 2.579460 4 C dyy 156 2.378883 6 N px 112 -2.291882 4 C dxy 188 2.291653 7 N s 225 -2.172408 10 H s Vector 157 Occ=0.000000D+00 E= 3.281685D+00 MO Center= -4.5D-02, 3.6D-01, -1.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.008866 7 N s 10 1.973687 1 C s 107 1.377004 4 C dxz 11 1.073770 1 C px 159 1.006663 6 N s 20 -0.996361 1 C dxz 188 -0.933807 7 N s 39 -0.922621 2 O s 113 -0.916911 4 C dxz 156 -0.759722 6 N px Vector 158 Occ=0.000000D+00 E= 3.310866D+00 MO Center= -1.4D-01, -4.1D-03, 4.4D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.485244 2 O s 184 1.696324 7 N s 188 1.325780 7 N s 68 -1.282568 3 N s 11 -1.185655 1 C px 97 1.155239 4 C s 22 1.106983 1 C dyz 43 -1.084344 2 O s 155 -0.991804 6 N s 109 -0.942671 4 C dyz Vector 159 Occ=0.000000D+00 E= 3.368097D+00 MO Center= -1.4D-01, -2.8D-01, 5.7D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.023366 2 O s 10 -1.639903 1 C s 97 1.353270 4 C s 205 -1.181561 8 H s 20 1.170397 1 C dxz 26 -1.145272 1 C dxz 215 -1.033239 9 H s 126 1.005610 5 O s 69 -0.887380 3 N px 216 -0.872655 9 H s Vector 160 Occ=0.000000D+00 E= 3.382575D+00 MO Center= -3.2D-01, 8.0D-02, 1.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.587481 4 C s 10 -3.694415 1 C s 155 -2.258000 6 N s 184 2.211932 7 N s 99 -2.183093 4 C py 68 -2.072579 3 N s 95 1.464564 4 C py 11 -1.398197 1 C px 130 1.336643 5 O s 74 -1.322925 3 N py Vector 161 Occ=0.000000D+00 E= 3.404620D+00 MO Center= -7.8D-02, -5.2D-03, -1.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.804515 3 N s 97 -4.341720 4 C s 10 -3.829549 1 C s 39 -2.245858 2 O s 12 -2.202888 1 C py 69 2.142295 3 N px 159 1.819560 6 N s 155 1.734909 6 N s 156 -1.734586 6 N px 225 1.676779 10 H s Vector 162 Occ=0.000000D+00 E= 3.441206D+00 MO Center= -6.4D-02, 1.6D-01, -1.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.589483 6 N s 184 -3.792168 7 N s 68 2.815418 3 N s 126 -2.428700 5 O s 25 2.371304 1 C dxy 99 2.323186 4 C py 98 -2.311596 4 C px 156 -2.260079 6 N px 97 -2.070952 4 C s 11 2.025931 1 C px Vector 163 Occ=0.000000D+00 E= 3.471603D+00 MO Center= -8.8D-02, 2.1D-01, 6.6D-04, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.661476 7 N s 155 -2.378763 6 N s 126 2.247395 5 O s 10 -1.829741 1 C s 98 1.732310 4 C px 12 -1.713302 1 C py 68 1.719171 3 N s 112 -1.492860 4 C dxy 39 -1.367942 2 O s 69 1.182673 3 N px Vector 164 Occ=0.000000D+00 E= 3.541212D+00 MO Center= -1.6D-01, 2.4D-01, -6.3D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.689368 3 N s 69 2.363131 3 N px 99 2.210526 4 C py 112 -2.086545 4 C dxy 94 2.035771 4 C px 25 1.978500 1 C dxy 98 1.776241 4 C px 27 -1.635702 1 C dyy 39 1.607456 2 O s 97 -1.444515 4 C s Vector 165 Occ=0.000000D+00 E= 3.558939D+00 MO Center= 1.4D-01, -6.4D-02, -3.3D-05, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.467381 1 C s 69 -2.764194 3 N px 72 -2.709298 3 N s 159 2.676774 6 N s 68 -2.494534 3 N s 70 2.380576 3 N py 155 -2.276851 6 N s 215 -2.053062 9 H s 126 1.862377 5 O s 97 -1.843784 4 C s Vector 166 Occ=0.000000D+00 E= 3.581544D+00 MO Center= -1.5D-01, 1.9D-01, 9.7D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.339417 4 C s 155 -2.881238 6 N s 70 -2.617440 3 N py 10 -2.568201 1 C s 99 -2.436569 4 C py 215 -2.237729 9 H s 39 -2.072598 2 O s 126 2.027615 5 O s 72 -1.951134 3 N s 112 1.892949 4 C dxy Vector 167 Occ=0.000000D+00 E= 3.655180D+00 MO Center= 9.0D-02, -7.9D-01, 8.4D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.847684 7 N s 39 -5.197856 2 O s 155 -3.854077 6 N s 159 -3.710099 6 N s 126 3.432141 5 O s 188 3.431874 7 N s 185 -2.851272 7 N px 7 -2.545033 1 C px 41 -2.499309 2 O py 101 2.469573 4 C s Vector 168 Occ=0.000000D+00 E= 3.674421D+00 MO Center= 1.0D-01, 3.8D-01, -1.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -2.851309 5 O s 10 2.723853 1 C s 215 -1.715102 9 H s 95 1.566852 4 C py 188 -1.541417 7 N s 184 -1.476128 7 N s 159 1.363697 6 N s 72 -1.324060 3 N s 114 1.313934 4 C dyy 69 -1.205010 3 N px Vector 169 Occ=0.000000D+00 E= 3.692112D+00 MO Center= 3.1D-01, 9.8D-02, -1.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.646881 1 C s 39 -2.632235 2 O s 97 1.739102 4 C s 68 1.679304 3 N s 8 -1.592115 1 C py 126 -1.588554 5 O s 112 -1.534536 4 C dxy 184 1.129335 7 N s 95 1.111242 4 C py 24 -1.087207 1 C dxx Vector 170 Occ=0.000000D+00 E= 3.768112D+00 MO Center= -1.5D-01, -1.7D-03, 3.5D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.671451 4 C s 10 2.386763 1 C s 68 -2.085514 3 N s 155 -1.902929 6 N s 99 -1.872921 4 C py 126 1.876582 5 O s 156 1.823792 6 N px 159 -1.356883 6 N s 225 -1.358405 10 H s 69 -1.119900 3 N px Vector 171 Occ=0.000000D+00 E= 3.797179D+00 MO Center= -1.0D+00, -1.9D+00, 3.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.100163 5 O s 159 -1.961600 6 N s 12 -1.830160 1 C py 184 1.720363 7 N s 155 -1.670289 6 N s 188 1.665770 7 N s 10 -1.653569 1 C s 39 -1.294717 2 O s 25 1.286112 1 C dxy 99 -1.206843 4 C py Vector 172 Occ=0.000000D+00 E= 3.851073D+00 MO Center= -4.4D-01, -1.4D-01, 2.5D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.430089 3 N s 99 3.579748 4 C py 69 3.169242 3 N px 126 -3.059877 5 O s 97 -2.987839 4 C s 10 -2.937643 1 C s 155 2.933445 6 N s 72 2.739793 3 N s 12 -2.520997 1 C py 156 -1.984145 6 N px Vector 173 Occ=0.000000D+00 E= 3.910753D+00 MO Center= 3.0D-01, 7.0D-01, -4.7D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.534901 4 C s 184 2.985237 7 N s 112 -2.247697 4 C dxy 226 -2.013212 10 H s 188 1.937100 7 N s 157 1.898801 6 N py 93 -1.811676 4 C s 111 -1.644384 4 C dxx 160 1.634106 6 N px 70 1.442893 3 N py Vector 174 Occ=0.000000D+00 E= 3.948751D+00 MO Center= 9.3D-01, -2.4D-01, 5.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.163126 7 N s 155 -1.307287 6 N s 188 1.201488 7 N s 183 -1.084791 7 N pz 11 -1.065317 1 C px 39 -1.068819 2 O s 68 -1.052930 3 N s 97 1.058131 4 C s 99 -0.950953 4 C py 126 0.875509 5 O s Vector 175 Occ=0.000000D+00 E= 3.993070D+00 MO Center= -4.9D-01, -9.9D-01, 2.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.972203 3 N s 155 3.518794 6 N s 99 3.256969 4 C py 184 -3.083658 7 N s 126 -2.676986 5 O s 69 2.447585 3 N px 97 -2.437793 4 C s 11 1.910504 1 C px 188 -1.592688 7 N s 72 1.560772 3 N s Vector 176 Occ=0.000000D+00 E= 4.057132D+00 MO Center= -2.5D-01, 6.8D-03, -1.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.141174 3 N s 25 1.686061 1 C dxy 39 -1.638731 2 O s 69 1.504408 3 N px 216 1.339257 9 H s 12 -1.276262 1 C py 73 1.189819 3 N px 226 -1.155467 10 H s 72 1.075688 3 N s 160 0.786172 6 N px Vector 177 Occ=0.000000D+00 E= 4.078491D+00 MO Center= -3.3D-01, -6.7D-02, -1.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.195533 1 C s 25 1.517406 1 C dxy 97 1.396890 4 C s 215 -1.280282 9 H s 72 -1.250607 3 N s 70 -1.232747 3 N py 39 -1.141280 2 O s 69 -1.033719 3 N px 67 -0.992072 3 N pz 99 -0.947968 4 C py Vector 178 Occ=0.000000D+00 E= 4.102024D+00 MO Center= 8.2D-01, 2.7D-02, 2.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.360392 1 C dxy 39 -1.302836 2 O s 157 1.041036 6 N py 184 1.042100 7 N s 154 -0.987469 6 N pz 158 0.885904 6 N pz 27 0.795297 1 C dyy 183 0.790933 7 N pz 159 0.767931 6 N s 150 0.754725 6 N pz Vector 179 Occ=0.000000D+00 E= 4.141905D+00 MO Center= 1.5D-01, 3.0D-01, -4.3D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.431280 3 N s 98 -2.651470 4 C px 155 2.455849 6 N s 12 -2.364211 1 C py 157 2.110759 6 N py 159 2.056781 6 N s 126 -2.019336 5 O s 156 -2.016787 6 N px 69 1.886144 3 N px 99 1.866136 4 C py Vector 180 Occ=0.000000D+00 E= 4.182641D+00 MO Center= -7.4D-01, -1.5D+00, 1.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.841618 4 C s 72 -2.572460 3 N s 184 1.725081 7 N s 101 1.507165 4 C s 206 -1.443980 8 H s 99 -1.380095 4 C py 225 -1.276824 10 H s 39 1.205562 2 O s 68 -1.188192 3 N s 111 -1.171644 4 C dxx Vector 181 Occ=0.000000D+00 E= 4.235710D+00 MO Center= -1.1D+00, -5.0D-01, 1.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.633325 1 C s 27 1.942932 1 C dyy 70 1.760264 3 N py 184 -1.704059 7 N s 99 1.580858 4 C py 126 -1.567197 5 O s 12 1.528238 1 C py 159 1.496804 6 N s 83 1.433155 3 N dxy 14 1.386676 1 C s Vector 182 Occ=0.000000D+00 E= 4.241800D+00 MO Center= 5.2D-01, 1.1D-02, 3.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.411986 6 N s 68 4.294961 3 N s 99 2.729725 4 C py 156 -2.661279 6 N px 114 -2.570571 4 C dyy 69 2.094122 3 N px 226 1.996197 10 H s 93 -1.902751 4 C s 95 1.832830 4 C py 12 -1.570005 1 C py Vector 183 Occ=0.000000D+00 E= 4.311604D+00 MO Center= 5.6D-01, 6.4D-01, -1.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.431188 4 C s 68 -4.809896 3 N s 156 3.385707 6 N px 69 -3.345133 3 N px 155 -2.735919 6 N s 99 -2.499932 4 C py 114 2.444890 4 C dyy 112 -2.164562 4 C dxy 10 2.097718 1 C s 184 -1.557882 7 N s Vector 184 Occ=0.000000D+00 E= 4.870885D+00 MO Center= 2.2D-01, 5.0D-02, 1.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.534826 7 N s 80 1.302025 3 N dyz 167 1.029895 6 N dyz 86 -0.888350 3 N dyz 11 -0.856548 1 C px 173 -0.844295 6 N dyz 196 0.780303 7 N dyz 202 -0.703727 7 N dyz 70 0.668385 3 N py 97 0.590156 4 C s Vector 185 Occ=0.000000D+00 E= 4.905573D+00 MO Center= 1.1D+00, -3.7D-02, 2.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.222140 6 N dxz 6 1.160491 1 C s 10 -1.133746 1 C s 184 -1.082324 7 N s 194 0.951762 7 N dxz 24 0.921669 1 C dxx 97 -0.897842 4 C s 171 -0.877568 6 N dxz 196 0.852389 7 N dyz 68 0.834564 3 N s Vector 186 Occ=0.000000D+00 E= 4.914218D+00 MO Center= 8.8D-01, -3.5D-01, 9.4D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.204685 1 C s 184 -3.114915 7 N s 24 2.365955 1 C dxx 27 2.181027 1 C dyy 181 1.901043 7 N px 185 1.870751 7 N px 10 -1.766789 1 C s 198 -1.577366 7 N dxx 43 1.526072 2 O s 7 1.461363 1 C px Vector 187 Occ=0.000000D+00 E= 4.950454D+00 MO Center= 2.7D-01, -1.7D-01, 1.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.052293 1 C s 184 -2.483103 7 N s 97 -2.410206 4 C s 155 1.772858 6 N s 93 1.452590 4 C s 66 -1.310099 3 N py 83 -1.231036 3 N dxy 95 -1.181723 4 C py 6 -0.999222 1 C s 196 0.903198 7 N dyz Vector 188 Occ=0.000000D+00 E= 4.960133D+00 MO Center= 8.7D-01, -4.7D-01, 1.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.649313 1 C s 97 -1.578465 4 C s 155 1.357395 6 N s 184 -1.335531 7 N s 196 -1.222457 7 N dyz 194 1.148099 7 N dxz 200 -0.849446 7 N dxz 202 0.835669 7 N dyz 6 -0.701111 1 C s 93 0.667353 4 C s Vector 189 Occ=0.000000D+00 E= 5.002403D+00 MO Center= 2.5D-01, 3.5D-01, 7.5D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.456807 4 C s 184 1.262313 7 N s 167 1.237202 6 N dyz 155 -1.158042 6 N s 10 -1.103297 1 C s 80 -1.108492 3 N dyz 70 -1.033491 3 N py 173 -1.019303 6 N dyz 86 1.010954 3 N dyz 68 -0.960672 3 N s Vector 190 Occ=0.000000D+00 E= 5.050420D+00 MO Center= -6.2D-01, -8.0D-02, 1.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.656027 7 N s 68 1.878001 3 N s 78 1.634803 3 N dxz 84 -1.519485 3 N dxz 69 1.455730 3 N px 10 -1.225410 1 C s 157 0.839727 6 N py 12 -0.828302 1 C py 27 -0.701339 1 C dyy 186 0.609475 7 N py Vector 191 Occ=0.000000D+00 E= 5.074602D+00 MO Center= 6.7D-01, 5.8D-02, 7.2D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.201186 6 N dxz 171 -1.201824 6 N dxz 184 1.128234 7 N s 194 -1.101771 7 N dxz 200 1.073143 7 N dxz 97 -1.047726 4 C s 10 -0.842276 1 C s 26 0.794314 1 C dxz 80 0.720588 3 N dyz 68 0.693896 3 N s Vector 192 Occ=0.000000D+00 E= 5.089023D+00 MO Center= 1.3D-01, 4.5D-01, 5.6D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.845624 3 N s 184 2.839325 7 N s 97 -2.400532 4 C s 157 2.136263 6 N py 188 -2.118906 7 N s 159 1.901517 6 N s 186 1.730442 7 N py 10 -1.592763 1 C s 126 1.559772 5 O s 155 -1.346849 6 N s Vector 193 Occ=0.000000D+00 E= 5.111375D+00 MO Center= 1.4D-01, -4.9D-01, -1.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.682435 3 N s 184 2.218159 7 N s 10 -2.135351 1 C s 155 1.897660 6 N s 188 1.713750 7 N s 185 -1.464052 7 N px 97 -1.430411 4 C s 159 -1.426725 6 N s 215 -1.231390 9 H s 25 -1.060573 1 C dxy Vector 194 Occ=0.000000D+00 E= 5.129885D+00 MO Center= -2.7D-01, -4.9D-01, -2.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.320605 3 N s 69 1.619383 3 N px 184 -1.582764 7 N s 215 1.453360 9 H s 99 1.432435 4 C py 64 -1.264739 3 N s 82 -1.236614 3 N dxx 155 -1.126370 6 N s 6 -1.014190 1 C s 87 -0.886961 3 N dzz Vector 195 Occ=0.000000D+00 E= 5.142190D+00 MO Center= 5.8D-01, -3.4D-02, 8.3D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.323834 6 N s 170 -2.040688 6 N dxy 157 1.600033 6 N py 156 -1.545569 6 N px 93 -1.484226 4 C s 126 1.431007 5 O s 14 -1.393594 1 C s 98 -1.369782 4 C px 101 1.276027 4 C s 186 1.232503 7 N py Vector 196 Occ=0.000000D+00 E= 5.206767D+00 MO Center= -4.1D-01, 2.0D+00, -2.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.490104 5 O pz 121 -1.204393 5 O pz 129 -0.873805 5 O pz 10 0.634360 1 C s 133 0.503840 5 O pz 84 -0.478994 3 N dxz 171 0.479679 6 N dxz 104 -0.470024 4 C pz 78 0.423469 3 N dxz 165 -0.376917 6 N dxz Vector 197 Occ=0.000000D+00 E= 5.236996D+00 MO Center= -1.2D-01, 1.4D-01, 1.8D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.772328 7 N s 83 -2.689674 3 N dxy 99 -2.119307 4 C py 126 1.920487 5 O s 170 -1.854068 6 N dxy 77 1.553932 3 N dxy 12 -1.450921 1 C py 157 1.344505 6 N py 185 -1.273988 7 N px 43 -1.214877 2 O s Vector 198 Occ=0.000000D+00 E= 5.275971D+00 MO Center= 5.3D-01, -1.2D-01, 1.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.570263 6 N s 184 -4.995596 7 N s 159 -3.471397 6 N s 188 2.606059 7 N s 186 -2.534867 7 N py 12 2.151619 1 C py 39 1.688811 2 O s 199 1.543220 7 N dxy 68 1.517464 3 N s 190 1.478797 7 N py Vector 199 Occ=0.000000D+00 E= 5.296276D+00 MO Center= -2.8D-02, -3.9D-01, 2.8D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.497470 7 N s 155 -3.845728 6 N s 185 -1.572108 7 N px 126 1.499736 5 O s 98 1.406129 4 C px 188 1.324790 7 N s 11 -1.315219 1 C px 97 1.302950 4 C s 68 1.181725 3 N s 156 1.158253 6 N px Vector 200 Occ=0.000000D+00 E= 5.317257D+00 MO Center= 9.4D-01, 7.9D-02, 8.8D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.900687 4 C s 188 1.885277 7 N s 155 1.679603 6 N s 11 -1.627525 1 C px 99 1.578610 4 C py 97 1.556734 4 C s 14 -1.463481 1 C s 93 -1.365264 4 C s 159 -1.250341 6 N s 170 -1.251525 6 N dxy Vector 201 Occ=0.000000D+00 E= 5.391019D+00 MO Center= -2.2D-01, 1.0D+00, -1.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.436617 7 N s 10 2.244501 1 C s 159 1.902101 6 N s 14 1.713672 1 C s 11 1.462321 1 C px 70 -1.345721 3 N py 101 -1.334859 4 C s 98 -1.244629 4 C px 97 -1.177375 4 C s 184 -1.117953 7 N s Vector 202 Occ=0.000000D+00 E= 5.595852D+00 MO Center= 9.1D-01, -4.4D-01, 1.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.225001 7 N s 155 -3.542207 6 N s 159 3.099352 6 N s 188 -2.858587 7 N s 25 2.198157 1 C dxy 101 -2.075931 4 C s 180 -2.005470 7 N s 97 -1.917034 4 C s 203 -1.563156 7 N dzz 14 1.545289 1 C s Vector 203 Occ=0.000000D+00 E= 5.729812D+00 MO Center= 1.9D-01, 1.6D-01, 1.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.698321 9 H s 72 2.478488 3 N s 112 -2.017293 4 C dxy 152 1.757822 6 N px 10 -1.705043 1 C s 184 1.627850 7 N s 159 -1.592236 6 N s 225 -1.555577 10 H s 69 1.505519 3 N px 65 1.423381 3 N px Vector 204 Occ=0.000000D+00 E= 5.793839D+00 MO Center= -1.2D-01, -1.6D-02, 7.0D-05, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.017954 7 N s 159 -2.492658 6 N s 98 1.816276 4 C px 114 -1.767206 4 C dyy 97 1.670303 4 C s 126 1.620151 5 O s 170 1.555855 6 N dxy 225 -1.539284 10 H s 112 -1.497783 4 C dxy 156 1.485048 6 N px Vector 205 Occ=0.000000D+00 E= 5.825809D+00 MO Center= 1.0D-01, -1.2D+00, 3.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.748864 7 N s 27 -1.291082 1 C dyy 12 -1.161165 1 C py 11 -1.147840 1 C px 205 -1.145096 8 H s 159 -1.111186 6 N s 153 1.087091 6 N py 25 -0.998961 1 C dxy 36 -0.995665 2 O px 182 0.963048 7 N py Vector 206 Occ=0.000000D+00 E= 5.902514D+00 MO Center= -1.7D-01, -1.3D-01, -7.0D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.420184 6 N s 112 2.284069 4 C dxy 184 -2.108359 7 N s 11 1.555233 1 C px 7 1.492180 1 C px 25 1.409399 1 C dxy 27 -1.317181 1 C dyy 188 -1.315810 7 N s 82 1.262271 3 N dxx 114 -1.201185 4 C dyy Vector 207 Occ=0.000000D+00 E= 5.984733D+00 MO Center= 2.7D-01, 3.8D-01, 2.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.672772 3 N s 225 3.226350 10 H s 155 -2.823618 6 N s 215 -2.771946 9 H s 170 -2.384193 6 N dxy 82 1.712497 3 N dxx 159 1.577053 6 N s 156 -1.540235 6 N px 226 1.502605 10 H s 160 -1.457960 6 N px Vector 208 Occ=0.000000D+00 E= 6.261829D+00 MO Center= -2.9D-01, -1.7D+00, -1.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.280566 3 N s 155 2.034815 6 N s 27 -1.856690 1 C dyy 37 1.530456 2 O py 8 1.519736 1 C py 25 -1.293330 1 C dxy 36 1.287941 2 O px 7 1.094133 1 C px 170 1.077770 6 N dxy 114 -0.987106 4 C dyy Vector 209 Occ=0.000000D+00 E= 6.599919D+00 MO Center= -3.6D-01, 1.7D+00, -2.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.335094 4 C dyy 95 2.827211 4 C py 124 2.354420 5 O py 112 -2.280456 4 C dxy 93 2.164331 4 C s 126 -1.714987 5 O s 143 -1.661575 5 O dyy 155 -1.529512 6 N s 128 1.464619 5 O py 159 1.275816 6 N s Vector 210 Occ=0.000000D+00 E= 6.843493D+00 MO Center= -4.9D-01, 2.3D+00, -3.2D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.871101 5 O dxz 142 -0.978878 5 O dxz 138 0.588383 5 O dyz 113 0.501608 4 C dxz 144 -0.307935 5 O dyz 86 0.227143 3 N dyz 171 0.170031 6 N dxz 173 -0.168008 6 N dyz 158 -0.148428 6 N pz 115 0.142943 4 C dyz Vector 211 Occ=0.000000D+00 E= 6.904569D+00 MO Center= -4.8D-01, 1.7D+00, -3.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 -1.193885 4 C dyy 112 1.172182 4 C dxy 126 1.000485 5 O s 139 -0.855224 5 O dzz 134 0.837712 5 O dxx 95 -0.815859 4 C py 159 -0.795311 6 N s 188 0.797706 7 N s 99 -0.778539 4 C py 93 -0.650337 4 C s Vector 212 Occ=0.000000D+00 E= 6.924499D+00 MO Center= -4.7D-01, -1.7D+00, -5.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.025906 1 C dxy 47 -0.837312 2 O dxx 52 0.837969 2 O dzz 24 -0.737072 1 C dxx 49 -0.626030 2 O dxz 27 0.605867 1 C dyy 58 -0.605658 2 O dzz 85 0.580895 3 N dyy 70 -0.565694 3 N py 184 -0.566271 7 N s Vector 213 Occ=0.000000D+00 E= 6.971583D+00 MO Center= -4.7D-01, -2.2D+00, -6.1D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.935050 2 O dyz 184 -1.560118 7 N s 57 -1.344474 2 O dyz 68 0.847750 3 N s 11 0.753677 1 C px 28 -0.652979 1 C dyz 97 -0.520970 4 C s 42 -0.506875 2 O pz 39 -0.461920 2 O s 27 0.441329 1 C dyy Vector 214 Occ=0.000000D+00 E= 7.086461D+00 MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.911860 5 O dyz 144 -1.423629 5 O dyz 115 -0.998312 4 C dyz 136 -0.589318 5 O dxz 129 0.539395 5 O pz 142 0.440476 5 O dxz 113 0.353912 4 C dxz 84 -0.293593 3 N dxz 171 0.257988 6 N dxz 215 0.239776 9 H s Vector 215 Occ=0.000000D+00 E= 7.131121D+00 MO Center= -4.7D-01, -2.2D+00, -5.7D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.164534 2 O s 25 -1.705532 1 C dxy 49 1.402894 2 O dxz 205 -1.387947 8 H s 24 -1.209588 1 C dxx 40 -1.186298 2 O px 48 1.104524 2 O dxy 55 -1.033089 2 O dxz 41 0.977677 2 O py 54 -0.949336 2 O dxy Vector 216 Occ=0.000000D+00 E= 7.276589D+00 MO Center= -4.8D-01, -4.0D-01, -4.3D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.478297 2 O s 126 3.400854 5 O s 114 -1.631237 4 C dyy 128 -1.597381 5 O py 27 -1.505632 1 C dyy 159 -1.376411 6 N s 48 -1.242276 2 O dxy 54 1.245118 2 O dxy 41 1.230090 2 O py 6 -1.213561 1 C s Vector 217 Occ=0.000000D+00 E= 7.306944D+00 MO Center= -4.8D-01, 2.2D+00, -3.2D-02, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.370556 4 C dxy 135 -1.705454 5 O dxy 141 1.635491 5 O dxy 184 -1.103196 7 N s 127 -1.060498 5 O px 159 0.969274 6 N s 114 0.890391 4 C dyy 111 -0.684484 4 C dxx 64 -0.668184 3 N s 151 0.622225 6 N s Vector 218 Occ=0.000000D+00 E= 7.368769D+00 MO Center= -4.9D-01, 3.9D-02, -3.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.600854 5 O s 39 -4.631383 2 O s 99 -2.766351 4 C py 128 -2.324883 5 O py 184 2.234550 7 N s 114 -2.171020 4 C dyy 12 -1.882802 1 C py 159 -1.805062 6 N s 111 -1.653117 4 C dxx 27 1.598757 1 C dyy Vector 219 Occ=0.000000D+00 E= 7.421259D+00 MO Center= -4.8D-01, -1.9D+00, -6.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.182519 5 O s 39 -2.946451 2 O s 12 -2.706453 1 C py 41 -2.270589 2 O py 27 1.527774 1 C dyy 99 -1.476383 4 C py 114 -1.457634 4 C dyy 40 -1.363225 2 O px 128 -1.328133 5 O py 6 1.309033 1 C s Vector 220 Occ=0.000000D+00 E= 8.782529D+00 MO Center= -5.7D-02, -8.4D-01, -5.9D-04, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.020231 1 C s 6 5.507361 1 C s 97 3.471481 4 C s 18 -3.077314 1 C dxx 23 -3.080375 1 C dzz 21 -3.047549 1 C dyy 27 -3.011807 1 C dyy 24 -2.959628 1 C dxx 29 -2.897645 1 C dzz 72 -2.105916 3 N s Vector 221 Occ=0.000000D+00 E= 8.871449D+00 MO Center= -1.3D-01, 1.0D+00, -6.7D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.025128 4 C s 93 5.438279 4 C s 159 -3.805055 6 N s 114 -3.195344 4 C dyy 188 3.195515 7 N s 108 -3.050602 4 C dyy 110 -3.014840 4 C dzz 105 -2.988322 4 C dxx 116 -2.839930 4 C dzz 111 -2.813192 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273197D+01 MO Center= 1.1D+00, -1.1D-01, 1.5D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.012033 7 N s 155 -6.037515 6 N s 188 -5.018722 7 N s 180 4.760285 7 N s 159 4.407973 6 N s 151 -3.935972 6 N s 14 2.766285 1 C s 101 -2.484231 4 C s 192 -2.432719 7 N dxx 197 -2.441758 7 N dzz Vector 223 Occ=0.000000D+00 E= 1.280129D+01 MO Center= -8.7D-01, 2.6D-02, 2.0D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.736417 3 N s 64 6.447467 3 N s 81 -3.267566 3 N dzz 79 -3.226631 3 N dyy 76 -3.201654 3 N dxx 82 -2.988986 3 N dxx 85 -2.920592 3 N dyy 87 -2.808012 3 N dzz 72 -1.945290 3 N s 60 -1.881932 3 N s Vector 224 Occ=0.000000D+00 E= 1.287327D+01 MO Center= 1.2D+00, 7.5D-02, 1.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.197585 6 N s 155 4.983572 6 N s 180 4.746362 7 N s 184 4.081929 7 N s 166 -2.512695 6 N dyy 168 -2.469757 6 N dzz 163 -2.430643 6 N dxx 195 -2.200376 7 N dyy 172 -2.141712 6 N dyy 197 -2.125698 7 N dzz Vector 225 Occ=0.000000D+00 E= 1.766766D+01 MO Center= -4.7D-01, -1.8D+00, -6.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.298416 2 O s 39 6.142299 2 O s 50 -3.165782 2 O dyy 47 -3.147464 2 O dxx 52 -3.159164 2 O dzz 53 -2.648137 2 O dxx 56 -2.645506 2 O dyy 58 -2.638918 2 O dzz 122 2.509146 5 O s 43 -2.345824 2 O s Vector 226 Occ=0.000000D+00 E= 1.777814D+01 MO Center= -4.9D-01, 1.9D+00, -3.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.949047 5 O s 122 7.062236 5 O s 137 -3.170233 5 O dyy 134 -3.151908 5 O dxx 139 -3.157519 5 O dzz 39 -2.829047 2 O s 99 -2.796109 4 C py 140 -2.791810 5 O dxx 145 -2.788806 5 O dzz 143 -2.654902 5 O dyy Vector 227 Occ=0.000000D+00 E= 3.577024D+01 MO Center= -1.0D-01, 8.7D-01, -3.7D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.644333 4 C s 93 4.805544 4 C s 159 -4.501307 6 N s 89 -4.265765 4 C s 188 3.869283 7 N s 10 -3.442966 1 C s 111 -3.182920 4 C dxx 114 -3.166320 4 C dyy 116 -3.157608 4 C dzz 110 -2.691657 4 C dzz Vector 228 Occ=0.000000D+00 E= 3.582422D+01 MO Center= -6.1D-02, -7.2D-01, -9.0D-05, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.042554 1 C s 97 5.396164 4 C s 6 4.924930 1 C s 2 -4.274475 1 C s 29 -3.170891 1 C dzz 27 -3.024638 1 C dyy 24 -2.978368 1 C dxx 23 -2.696762 1 C dzz 18 -2.592876 1 C dxx 21 -2.570785 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.022590D+01 MO Center= 8.1D-01, -2.7D-01, 1.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.623834 7 N s 180 4.136768 7 N s 188 -3.612342 7 N s 176 -3.421940 7 N s 68 3.220862 3 N s 155 3.068553 6 N s 151 2.679569 6 N s 147 -2.136367 6 N s 201 -2.108978 7 N dyy 203 -2.052323 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.120565D+01 MO Center= 8.9D-01, 4.2D-02, 1.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.151992 7 N s 155 7.055934 6 N s 188 5.662813 7 N s 159 -4.880248 6 N s 68 3.987077 3 N s 147 -3.115731 6 N s 101 3.054794 4 C s 151 2.997596 6 N s 180 -2.909436 7 N s 14 -2.835297 1 C s Vector 231 Occ=0.000000D+00 E= 5.128516D+01 MO Center= -2.8D-01, 2.1D-01, 2.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.023644 3 N s 155 -4.490903 6 N s 64 4.075813 3 N s 60 -3.773280 3 N s 159 3.216043 6 N s 82 -2.803708 3 N dxx 72 -2.749341 3 N s 151 -2.687510 6 N s 85 -2.638119 3 N dyy 87 -2.489728 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.703665D+01 MO Center= -4.9D-01, 1.7D-01, -4.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.372962 5 O s 39 3.995650 2 O s 122 3.730673 5 O s 35 3.639867 2 O s 118 -3.166646 5 O s 31 -2.968955 2 O s 117 1.982392 5 O s 30 1.856837 2 O s 140 -1.858176 5 O dxx 145 -1.862842 5 O dzz Vector 233 Occ=0.000000D+00 E= 6.736804D+01 MO Center= -4.8D-01, -1.4D-01, -5.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.100328 5 O s 39 -5.378806 2 O s 35 -3.745429 2 O s 122 3.362218 5 O s 31 3.191441 2 O s 118 -2.982788 5 O s 184 2.651221 7 N s 99 -2.443869 4 C py 155 -2.272391 6 N s 30 -1.987965 2 O s center of mass -------------- x = 0.01935649 y = 0.02171477 z = -0.01123063 moments of inertia (a.u.) ------------------ 803.619415752379 -8.090446676241 -2.546592529384 -8.090446676241 237.250731638523 1.079491213388 -2.546592529384 1.079491213388 1038.478246860473 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.800427 -0.335236 -0.335236 -0.129955 1 0 1 0 -0.927339 -0.456718 -0.456718 -0.013903 1 0 0 1 0.259147 0.262840 0.262840 -0.266532 2 2 0 0 -23.634791 -78.936977 -78.936977 134.239163 2 1 1 0 8.103195 -2.771642 -2.771642 13.646480 2 1 0 1 -0.670571 -0.717931 -0.717931 0.765292 2 0 2 0 -36.507386 -225.451508 -225.451508 414.395631 2 0 1 1 -1.706955 0.442542 0.442542 -2.592038 2 0 0 2 -29.625965 -15.337916 -15.337916 1.049866 Line search: step= 1.00 grad=-2.0D-05 hess= 1.7D-06 energy= -392.700768 mode=restrict new step= 4.00 predicted energy= -392.700803 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 4 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.05816562 -1.04676357 -0.00883104 2 O 8.0000 -0.48773321 -2.31240599 -0.07259661 3 N 7.0000 -0.90690858 0.03789018 0.01136729 4 C 6.0000 -0.12142382 1.19828474 -0.00474800 5 O 8.0000 -0.48662405 2.34667640 -0.03098619 6 N 7.0000 1.14009290 0.67228831 0.01455216 7 N 7.0000 1.17572680 -0.70838820 0.01503198 8 H 1.0000 -1.24917770 -2.44006920 0.49935568 9 H 1.0000 -1.89489251 0.04486521 -0.17000311 10 H 1.0000 1.98811171 1.20787024 0.01450664 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.3643753925 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.3136478640 0.0160409883 -0.5284002327 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 373.8 Time prior to 1st pass: 373.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7003857768 -6.95D+02 2.17D-04 2.78D-03 381.0 d= 0,ls=0.0,diis 2 -392.7007802201 -3.94D-04 5.03D-05 8.36D-05 388.1 d= 0,ls=0.0,diis 3 -392.7007954249 -1.52D-05 1.51D-05 3.46D-05 395.1 d= 0,ls=0.0,diis 4 -392.7007984016 -2.98D-06 7.90D-06 5.40D-06 402.2 d= 0,ls=0.0,diis 5 -392.7007989990 -5.97D-07 2.32D-06 5.95D-07 409.2 Total DFT energy = -392.700798999003 One electron energy = -1133.795346210151 Coulomb energy = 488.549610774119 Exchange-Corr. energy = -49.819438955479 Nuclear repulsion energy = 302.364375392509 Numeric. integr. density = 51.999999757026 Total iterative time = 35.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970197D+01 MO Center= -4.9D-01, -2.3D+00, -7.3D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553966 2 O s 31 0.464506 2 O s Vector 2 Occ=2.000000D+00 E=-1.960442D+01 MO Center= -4.9D-01, 2.3D+00, -3.1D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553953 5 O s 118 0.464625 5 O s 126 0.029094 5 O s Vector 3 Occ=2.000000D+00 E=-1.482519D+01 MO Center= 1.1D+00, 6.7D-01, 1.5D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560352 6 N s 147 0.458804 6 N s 155 0.039188 6 N s Vector 4 Occ=2.000000D+00 E=-1.482219D+01 MO Center= -9.1D-01, 3.8D-02, 1.1D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560343 3 N s 60 0.458806 3 N s 68 0.038253 3 N s Vector 5 Occ=2.000000D+00 E=-1.479419D+01 MO Center= 1.2D+00, -7.1D-01, 1.5D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560363 7 N s 176 0.458779 7 N s 184 0.041378 7 N s 188 -0.030811 7 N s Vector 6 Occ=2.000000D+00 E=-1.069422D+01 MO Center= -5.8D-02, -1.0D+00, -8.8D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566488 1 C s 2 0.453243 1 C s 10 0.067713 1 C s 6 0.028029 1 C s Vector 7 Occ=2.000000D+00 E=-1.069218D+01 MO Center= -1.2D-01, 1.2D+00, -4.7D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566492 4 C s 89 0.453291 4 C s 97 0.068839 4 C s 93 0.026679 4 C s Vector 8 Occ=2.000000D+00 E=-1.257020D+00 MO Center= -2.5D-01, -1.3D+00, 8.1D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.390872 2 O s 39 0.241849 2 O s 6 0.208889 1 C s 64 0.161730 3 N s 180 0.148356 7 N s 151 0.140378 6 N s 31 -0.133670 2 O s 93 0.103879 4 C s 10 0.094952 1 C s 2 -0.087317 1 C s Vector 9 Occ=2.000000D+00 E=-1.210724D+00 MO Center= -8.4D-02, 2.0D-02, 3.4D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.291700 2 O s 122 -0.224920 5 O s 151 -0.224811 6 N s 39 0.212929 2 O s 93 -0.204388 4 C s 126 -0.173448 5 O s 64 -0.150582 3 N s 180 -0.125271 7 N s 31 -0.099860 2 O s 97 -0.096624 4 C s Vector 10 Occ=2.000000D+00 E=-1.150449D+00 MO Center= -3.5D-02, 1.1D+00, -1.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.394119 5 O s 126 0.262494 5 O s 180 -0.203059 7 N s 151 -0.168423 6 N s 118 -0.135695 5 O s 35 0.124227 2 O s 93 0.114969 4 C s 95 0.109407 4 C py 91 0.093111 4 C py 6 -0.087796 1 C s Vector 11 Occ=2.000000D+00 E=-1.047240D+00 MO Center= -2.6D-01, 8.3D-02, -1.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.425524 3 N s 151 -0.228605 6 N s 68 0.177565 3 N s 180 -0.170705 7 N s 60 -0.145920 3 N s 155 -0.125395 6 N s 59 -0.094011 3 N s 184 -0.084879 7 N s 147 0.080877 6 N s 122 -0.079300 5 O s Vector 12 Occ=2.000000D+00 E=-9.443243D-01 MO Center= 6.2D-01, -1.6D-02, 9.8D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.300620 6 N s 180 -0.290681 7 N s 6 -0.221873 1 C s 155 0.147419 6 N s 122 -0.137154 5 O s 93 0.134077 4 C s 184 -0.126911 7 N s 147 -0.101549 6 N s 176 0.097743 7 N s 7 -0.096622 1 C px Vector 13 Occ=2.000000D+00 E=-7.668310D-01 MO Center= 1.3D-01, 3.5D-01, -1.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.270246 4 C s 152 -0.199765 6 N px 65 0.167829 3 N px 215 -0.148047 9 H s 148 -0.136886 6 N px 225 -0.132657 10 H s 61 0.117058 3 N px 64 -0.113162 3 N s 214 -0.106768 9 H s 68 -0.105363 3 N s Vector 14 Occ=2.000000D+00 E=-7.511320D-01 MO Center= -1.9D-01, -9.5D-01, 2.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.268217 1 C s 37 0.178378 2 O py 180 -0.168758 7 N s 66 -0.138934 3 N py 153 0.136075 6 N py 36 0.132943 2 O px 205 -0.121885 8 H s 33 0.120499 2 O py 41 0.117938 2 O py 94 0.103693 4 C px Vector 15 Occ=2.000000D+00 E=-6.982630D-01 MO Center= -5.4D-01, -6.4D-01, -2.3D-04, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.204396 3 N py 8 -0.180864 1 C py 36 0.171210 2 O px 62 0.134557 3 N py 93 0.134418 4 C s 65 -0.128116 3 N px 4 -0.120144 1 C py 70 0.118124 3 N py 7 0.117427 1 C px 32 0.115728 2 O px Vector 16 Occ=2.000000D+00 E=-6.178960D-01 MO Center= 5.4D-02, -3.5D-01, 1.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.179155 6 N py 182 -0.158922 7 N py 65 -0.149919 3 N px 7 0.139110 1 C px 94 0.125817 4 C px 38 0.124746 2 O pz 215 0.122730 9 H s 149 0.117248 6 N py 181 -0.113607 7 N px 178 -0.106004 7 N py Vector 17 Occ=2.000000D+00 E=-6.022043D-01 MO Center= 8.2D-02, 1.6D-01, 7.0D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.168050 6 N px 94 -0.140262 4 C px 67 0.133144 3 N pz 9 0.130210 1 C pz 215 -0.127634 9 H s 65 0.126848 3 N px 225 0.127313 10 H s 148 0.113308 6 N px 38 0.107912 2 O pz 96 0.103162 4 C pz Vector 18 Occ=2.000000D+00 E=-5.837588D-01 MO Center= 4.0D-01, -1.8D-02, -1.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.163910 6 N px 225 0.163579 10 H s 153 0.134892 6 N py 37 -0.133300 2 O py 65 0.122583 3 N px 8 0.115924 1 C py 148 0.110733 6 N px 224 0.109467 10 H s 182 -0.106870 7 N py 154 -0.102893 6 N pz Vector 19 Occ=2.000000D+00 E=-5.439837D-01 MO Center= -3.4D-01, 1.3D-01, -5.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.227576 5 O s 124 0.210122 5 O py 39 0.189617 2 O s 93 -0.178026 4 C s 122 0.176870 5 O s 37 -0.174045 2 O py 120 0.148018 5 O py 41 -0.139533 2 O py 35 0.135829 2 O s 38 -0.134488 2 O pz Vector 20 Occ=2.000000D+00 E=-5.244037D-01 MO Center= -3.9D-01, 5.8D-01, -9.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 0.211973 5 O py 126 0.211111 5 O s 38 0.202909 2 O pz 122 0.168899 5 O s 95 -0.166261 4 C py 42 0.161900 2 O pz 120 0.150539 5 O py 34 0.136860 2 O pz 128 0.136825 5 O py 39 -0.124347 2 O s Vector 21 Occ=2.000000D+00 E=-4.828975D-01 MO Center= -3.0D-01, -1.0D+00, 5.2D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.263957 2 O px 40 0.221156 2 O px 32 0.178267 2 O px 37 -0.165522 2 O py 41 -0.156973 2 O py 38 0.122334 2 O pz 42 0.119934 2 O pz 125 -0.113789 5 O pz 33 -0.112549 2 O py 96 -0.110726 4 C pz Vector 22 Occ=2.000000D+00 E=-4.329280D-01 MO Center= 2.3D-01, 3.1D-01, -1.4D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.227168 5 O pz 183 -0.215332 7 N pz 129 0.192804 5 O pz 154 -0.174657 6 N pz 187 -0.174750 7 N pz 121 0.152071 5 O pz 38 0.150766 2 O pz 158 -0.146701 6 N pz 179 -0.139101 7 N pz 42 0.133230 2 O pz Vector 23 Occ=2.000000D+00 E=-4.233506D-01 MO Center= 8.7D-01, -1.4D-01, 2.3D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.269096 7 N px 180 0.252803 7 N s 185 0.229677 7 N px 184 0.213704 7 N s 177 0.188474 7 N px 123 0.145227 5 O px 182 -0.140729 7 N py 6 -0.136801 1 C s 151 -0.126841 6 N s 127 0.123852 5 O px Vector 24 Occ=2.000000D+00 E=-3.990943D-01 MO Center= -3.5D-01, 1.7D-02, 1.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.318667 3 N pz 71 0.291391 3 N pz 63 0.205805 3 N pz 154 -0.189206 6 N pz 158 -0.171882 6 N pz 38 -0.145879 2 O pz 42 -0.127661 2 O pz 125 -0.121023 5 O pz 150 -0.121367 6 N pz 129 -0.104468 5 O pz Vector 25 Occ=2.000000D+00 E=-3.566548D-01 MO Center= -1.3D-01, 1.4D+00, -1.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.348951 5 O px 127 0.317473 5 O px 119 0.236504 5 O px 184 -0.177744 7 N s 66 0.137733 3 N py 159 -0.133486 6 N s 112 0.131726 4 C dxy 181 -0.115672 7 N px 182 0.102840 7 N py 124 0.100383 5 O py Vector 26 Occ=2.000000D+00 E=-2.942019D-01 MO Center= 3.6D-01, 3.1D-01, 1.9D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.244426 6 N pz 154 0.237174 6 N pz 125 -0.221236 5 O pz 183 -0.221815 7 N pz 187 -0.215740 7 N pz 129 -0.205522 5 O pz 9 -0.181458 1 C pz 13 -0.164736 1 C pz 150 0.154583 6 N pz 121 -0.148576 5 O pz Vector 27 Occ=0.000000D+00 E=-2.461731D-02 MO Center= -2.2D+00, -1.9D+00, 5.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.417920 8 H s 188 -1.236741 7 N s 217 1.102294 9 H s 101 -0.733545 4 C s 16 0.718175 1 C py 15 0.517680 1 C px 206 0.350624 8 H s 72 -0.302111 3 N s 73 0.286687 3 N px 103 0.281062 4 C py Vector 28 Occ=0.000000D+00 E= 6.522645D-03 MO Center= 1.1D+00, 7.5D-01, -5.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.962623 10 H s 188 -1.443186 7 N s 207 -1.199269 8 H s 14 1.045390 1 C s 160 -1.003991 6 N px 217 0.999540 9 H s 72 -0.990668 3 N s 161 -0.828730 6 N py 226 0.703820 10 H s 101 -0.562633 4 C s Vector 29 Occ=0.000000D+00 E= 1.376317D-02 MO Center= -7.8D-01, -1.3D-01, 7.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.675490 9 H s 227 -1.647190 10 H s 14 -1.564051 1 C s 73 1.550994 3 N px 188 1.343995 7 N s 160 1.191208 6 N px 207 -1.196452 8 H s 216 0.816445 9 H s 10 -0.758607 1 C s 102 0.706941 4 C px Vector 30 Occ=0.000000D+00 E= 3.942719D-02 MO Center= -4.0D-01, -5.0D-01, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.287053 1 C s 16 2.119440 1 C py 17 1.440228 1 C pz 72 -1.281067 3 N s 101 -0.986734 4 C s 73 -0.977218 3 N px 103 0.958776 4 C py 104 0.919438 4 C pz 97 0.913081 4 C s 159 0.907590 6 N s Vector 31 Occ=0.000000D+00 E= 4.496031D-02 MO Center= 2.2D-01, -4.9D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.386445 1 C s 101 4.863909 4 C s 72 -2.957784 3 N s 159 -2.088030 6 N s 188 -2.070726 7 N s 10 1.857505 1 C s 227 -1.473393 10 H s 97 1.278770 4 C s 130 -1.190575 5 O s 207 -1.179358 8 H s Vector 32 Occ=0.000000D+00 E= 5.944811D-02 MO Center= 5.9D-01, 3.5D-01, -3.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.265807 1 C px 16 -2.214903 1 C py 103 -2.002163 4 C py 130 2.006731 5 O s 14 -1.784285 1 C s 72 1.656832 3 N s 217 1.547318 9 H s 101 -1.475039 4 C s 188 -1.433200 7 N s 97 -1.247930 4 C s Vector 33 Occ=0.000000D+00 E= 6.463987D-02 MO Center= 3.2D-01, -6.4D-01, 1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.190974 1 C px 72 1.390883 3 N s 188 -1.315790 7 N s 101 -1.243608 4 C s 14 -1.087030 1 C s 102 -1.033126 4 C px 217 0.858712 9 H s 190 0.692588 7 N py 74 -0.641202 3 N py 13 -0.628629 1 C pz Vector 34 Occ=0.000000D+00 E= 6.597558D-02 MO Center= -1.1D+00, -2.8D-01, 1.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.078904 3 N s 14 -3.955623 1 C s 15 3.898271 1 C px 130 -2.418749 5 O s 103 2.134734 4 C py 207 2.043583 8 H s 102 -1.680593 4 C px 73 1.318160 3 N px 10 -1.280213 1 C s 43 1.245241 2 O s Vector 35 Occ=0.000000D+00 E= 7.999541D-02 MO Center= -2.5D-01, 2.8D-01, -2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.522366 1 C py 104 -1.817114 4 C pz 14 1.686063 1 C s 17 1.653422 1 C pz 72 -1.591066 3 N s 101 -1.597002 4 C s 43 1.472312 2 O s 188 -1.246134 7 N s 207 0.916861 8 H s 102 -0.646397 4 C px Vector 36 Occ=0.000000D+00 E= 8.361879D-02 MO Center= -2.0D-01, 8.4D-01, 1.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.329991 4 C s 159 -2.830860 6 N s 188 2.245839 7 N s 16 -1.974663 1 C py 102 1.871341 4 C px 14 -1.812130 1 C s 104 1.486941 4 C pz 15 -1.310508 1 C px 206 -0.748179 8 H s 103 -0.725681 4 C py Vector 37 Occ=0.000000D+00 E= 9.300090D-02 MO Center= -5.4D-01, -6.4D-01, 4.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.044206 1 C s 101 -5.268520 4 C s 159 4.730744 6 N s 103 3.559820 4 C py 207 -3.533247 8 H s 43 -3.201381 2 O s 16 -3.072249 1 C py 72 2.564378 3 N s 160 -2.538434 6 N px 188 -2.199167 7 N s Vector 38 Occ=0.000000D+00 E= 1.041901D-01 MO Center= -4.7D-01, 9.0D-01, 2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 7.214131 4 C px 159 -7.008690 6 N s 72 5.485281 3 N s 217 3.948978 9 H s 14 -3.113392 1 C s 15 3.045056 1 C px 227 -2.761015 10 H s 101 2.238448 4 C s 43 1.618706 2 O s 188 -1.261866 7 N s Vector 39 Occ=0.000000D+00 E= 1.145947D-01 MO Center= 3.9D-01, -7.5D-02, -3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.435934 4 C s 14 -18.356546 1 C s 188 18.149130 7 N s 159 -14.833766 6 N s 16 -10.405111 1 C py 103 -8.625928 4 C py 161 4.467649 6 N py 190 4.028284 7 N py 189 -2.321920 7 N px 160 2.176817 6 N px Vector 40 Occ=0.000000D+00 E= 1.278445D-01 MO Center= -6.6D-01, -3.4D-01, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.376039 4 C s 14 -6.447848 1 C s 73 -4.358489 3 N px 97 2.463554 4 C s 15 2.316597 1 C px 74 -2.298503 3 N py 103 -2.051249 4 C py 10 1.926642 1 C s 217 -1.780139 9 H s 216 -1.483388 9 H s Vector 41 Occ=0.000000D+00 E= 1.402147D-01 MO Center= -1.2D-03, -6.8D-03, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.959624 7 N s 159 6.542174 6 N s 101 4.380584 4 C s 161 -3.950162 6 N py 14 -3.513899 1 C s 190 -2.645055 7 N py 73 -2.546985 3 N px 74 -2.011775 3 N py 217 -2.011838 9 H s 10 1.812186 1 C s Vector 42 Occ=0.000000D+00 E= 1.435803D-01 MO Center= -6.2D-01, 2.7D-01, -5.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.832255 1 C s 101 -10.576821 4 C s 16 5.132569 1 C py 103 4.034597 4 C py 217 -3.094015 9 H s 73 -2.488203 3 N px 74 2.489948 3 N py 161 2.010237 6 N py 159 1.986489 6 N s 10 1.792263 1 C s Vector 43 Occ=0.000000D+00 E= 1.511747D-01 MO Center= 1.6D+00, 9.7D-01, 1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 6.399314 6 N px 73 4.420579 3 N px 227 -4.207999 10 H s 72 4.088271 3 N s 226 -2.616820 10 H s 97 2.303418 4 C s 217 2.276092 9 H s 188 -1.827941 7 N s 161 1.690010 6 N py 216 1.659072 9 H s Vector 44 Occ=0.000000D+00 E= 1.752175D-01 MO Center= -2.2D-01, -6.7D-01, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.829455 4 C s 188 -6.772617 7 N s 159 4.703610 6 N s 161 -3.579445 6 N py 15 -3.452491 1 C px 190 -2.814308 7 N py 16 -2.692923 1 C py 72 -2.695348 3 N s 206 -2.238063 8 H s 189 1.915370 7 N px Vector 45 Occ=0.000000D+00 E= 1.887534D-01 MO Center= 5.0D-01, -4.0D-01, -3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.828720 4 C s 159 -2.649577 6 N s 189 2.289224 7 N px 160 -2.158152 6 N px 206 2.138136 8 H s 103 -2.111276 4 C py 43 -2.019543 2 O s 72 -1.742337 3 N s 161 1.536687 6 N py 97 -1.432503 4 C s Vector 46 Occ=0.000000D+00 E= 1.946031D-01 MO Center= 8.0D-02, -6.9D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.744077 1 C s 101 -4.634644 4 C s 14 3.856332 1 C s 74 3.130748 3 N py 97 -2.914797 4 C s 15 -2.581397 1 C px 159 2.336948 6 N s 102 2.181865 4 C px 189 1.835300 7 N px 207 -1.798365 8 H s Vector 47 Occ=0.000000D+00 E= 1.996757D-01 MO Center= 4.6D-01, 6.7D-02, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.382964 3 N s 97 -5.322868 4 C s 101 -3.990616 4 C s 159 3.208420 6 N s 73 2.291817 3 N px 189 2.133997 7 N px 188 -1.795991 7 N s 14 -1.552463 1 C s 75 -1.557573 3 N pz 160 -1.549943 6 N px Vector 48 Occ=0.000000D+00 E= 2.086732D-01 MO Center= -4.4D-01, -5.3D-01, 6.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.367295 3 N s 101 -8.292091 4 C s 159 6.799725 6 N s 14 -5.014352 1 C s 10 -4.085944 1 C s 97 -2.790918 4 C s 216 -2.379253 9 H s 207 2.348485 8 H s 15 2.284808 1 C px 16 1.971751 1 C py Vector 49 Occ=0.000000D+00 E= 2.222739D-01 MO Center= 5.2D-01, -2.2D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.636973 1 C px 102 -3.603554 4 C px 72 -3.340384 3 N s 161 3.261176 6 N py 159 3.233221 6 N s 74 -3.015710 3 N py 191 2.211841 7 N pz 73 -2.138385 3 N px 16 1.759501 1 C py 188 1.700050 7 N s Vector 50 Occ=0.000000D+00 E= 2.295571D-01 MO Center= 3.5D-01, -6.4D-01, 8.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.528050 1 C s 16 5.000119 1 C py 190 -4.343378 7 N py 74 3.930552 3 N py 101 -3.713215 4 C s 72 -3.152635 3 N s 160 2.505430 6 N px 10 2.385988 1 C s 15 -2.274346 1 C px 159 2.133757 6 N s Vector 51 Occ=0.000000D+00 E= 2.474979D-01 MO Center= 4.7D-02, -6.4D-01, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.078793 6 N s 190 -3.407268 7 N py 15 -3.370013 1 C px 97 -3.093139 4 C s 73 2.960621 3 N px 188 -2.839731 7 N s 216 2.685746 9 H s 72 -2.462054 3 N s 16 -2.316130 1 C py 17 2.144139 1 C pz Vector 52 Occ=0.000000D+00 E= 2.495329D-01 MO Center= -1.5D-01, -1.3D+00, 3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.864195 1 C s 16 4.804167 1 C py 10 4.309132 1 C s 159 -4.079281 6 N s 161 3.308774 6 N py 101 -3.214669 4 C s 97 2.975941 4 C s 15 2.643570 1 C px 73 -2.634354 3 N px 45 -2.520336 2 O py Vector 53 Occ=0.000000D+00 E= 2.647306D-01 MO Center= -1.7D-01, 4.4D-01, 4.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 13.445701 6 N s 73 -6.760211 3 N px 188 -5.593217 7 N s 14 5.421195 1 C s 216 -5.383331 9 H s 226 -4.942820 10 H s 10 4.008610 1 C s 97 3.895101 4 C s 160 2.761915 6 N px 217 -2.530517 9 H s Vector 54 Occ=0.000000D+00 E= 2.668802D-01 MO Center= 3.1D-01, -1.3D+00, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.157906 6 N s 72 -6.712975 3 N s 206 -5.718949 8 H s 43 5.143633 2 O s 190 -4.263158 7 N py 44 -3.052932 2 O px 46 2.816229 2 O pz 188 -2.703300 7 N s 216 2.476825 9 H s 15 -2.184952 1 C px Vector 55 Occ=0.000000D+00 E= 2.736023D-01 MO Center= 3.5D-02, -5.3D-01, -9.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.722337 6 N s 188 -5.779679 7 N s 190 -5.541061 7 N py 43 -4.393688 2 O s 161 -4.033709 6 N py 72 3.212384 3 N s 45 -2.567648 2 O py 14 -2.517452 1 C s 97 2.399829 4 C s 216 -2.364729 9 H s Vector 56 Occ=0.000000D+00 E= 2.849159D-01 MO Center= -2.4D-01, -3.5D-01, -5.9D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.249668 4 C s 159 -10.222710 6 N s 188 8.738399 7 N s 14 -8.010891 1 C s 72 -6.587128 3 N s 74 -3.188824 3 N py 97 3.039843 4 C s 160 3.021996 6 N px 43 2.759220 2 O s 103 -2.467891 4 C py Vector 57 Occ=0.000000D+00 E= 2.905018D-01 MO Center= -1.9D-01, 2.4D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -19.163514 7 N s 159 18.392847 6 N s 14 10.125807 1 C s 72 -9.809272 3 N s 190 -7.315080 7 N py 101 -7.239925 4 C s 161 -4.790901 6 N py 16 4.694087 1 C py 10 4.240030 1 C s 216 4.189039 9 H s Vector 58 Occ=0.000000D+00 E= 2.962541D-01 MO Center= 5.6D-01, 1.4D-01, -5.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.499340 7 N s 161 11.276032 6 N py 159 -10.179661 6 N s 190 7.405573 7 N py 102 -5.376367 4 C px 73 3.786270 3 N px 226 -3.786563 10 H s 72 -3.669206 3 N s 216 3.335881 9 H s 43 -2.685911 2 O s Vector 59 Occ=0.000000D+00 E= 3.194455D-01 MO Center= -4.1D-01, 1.5D+00, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.568961 1 C s 159 4.048719 6 N s 101 -3.872583 4 C s 43 -2.894983 2 O s 104 -2.898701 4 C pz 188 -2.635219 7 N s 133 2.457061 5 O pz 17 2.406690 1 C pz 103 2.189130 4 C py 46 -1.739374 2 O pz Vector 60 Occ=0.000000D+00 E= 3.257421D-01 MO Center= 2.9D-01, 5.2D-01, -4.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.388653 3 N s 14 -8.034098 1 C s 101 7.718775 4 C s 160 6.568782 6 N px 73 6.534396 3 N px 159 -6.333285 6 N s 161 4.503209 6 N py 226 -4.352242 10 H s 155 3.640724 6 N s 103 -3.433969 4 C py Vector 61 Occ=0.000000D+00 E= 3.392203D-01 MO Center= -5.9D-02, 1.6D+00, 5.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.642447 6 N s 188 -10.097186 7 N s 190 -5.020735 7 N py 160 4.491775 6 N px 14 -4.294203 1 C s 161 -4.291270 6 N py 102 -3.184392 4 C px 131 2.995247 5 O px 10 -2.491681 1 C s 101 2.493490 4 C s Vector 62 Occ=0.000000D+00 E= 3.420361D-01 MO Center= 5.1D-02, 9.3D-01, -3.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 31.965128 6 N s 188 -28.362608 7 N s 14 17.202079 1 C s 101 -15.924145 4 C s 103 8.648027 4 C py 190 -7.715830 7 N py 161 -6.917968 6 N py 97 -5.622709 4 C s 10 5.425422 1 C s 43 -4.850948 2 O s Vector 63 Occ=0.000000D+00 E= 3.527075D-01 MO Center= 2.6D-01, 5.5D-02, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 25.695336 7 N s 159 -21.976400 6 N s 101 21.570548 4 C s 14 -18.552286 1 C s 16 -12.867561 1 C py 103 -9.376672 4 C py 190 8.761858 7 N py 160 -6.556177 6 N px 130 -5.659721 5 O s 226 4.799609 10 H s Vector 64 Occ=0.000000D+00 E= 3.740702D-01 MO Center= -4.1D-02, -6.2D-01, -4.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -8.643721 4 C s 43 7.944919 2 O s 188 -4.787998 7 N s 72 4.679829 3 N s 14 4.529530 1 C s 97 -3.865108 4 C s 16 3.720529 1 C py 103 3.215114 4 C py 10 -3.189668 1 C s 189 3.029377 7 N px Vector 65 Occ=0.000000D+00 E= 3.827795D-01 MO Center= 3.9D-01, -2.1D-01, -2.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -11.647805 7 N s 159 11.320201 6 N s 160 -9.382470 6 N px 43 9.070077 2 O s 72 -6.501543 3 N s 73 -4.924079 3 N px 226 4.619764 10 H s 189 4.362502 7 N px 10 4.267762 1 C s 161 -3.570577 6 N py Vector 66 Occ=0.000000D+00 E= 3.981383D-01 MO Center= -2.1D-01, 1.2D+00, -6.3D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -9.813607 7 N s 130 9.679929 5 O s 97 -5.962666 4 C s 161 -4.996205 6 N py 74 -4.752058 3 N py 159 3.780120 6 N s 132 -3.391357 5 O py 101 -3.068906 4 C s 226 2.810247 10 H s 15 2.182238 1 C px Vector 67 Occ=0.000000D+00 E= 4.645216D-01 MO Center= -4.5D-01, -3.1D-02, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 5.186457 9 H s 72 -3.617678 3 N s 101 3.488872 4 C s 130 -3.461193 5 O s 226 3.097802 10 H s 15 -3.023274 1 C px 12 -2.845169 1 C py 159 -2.783866 6 N s 188 2.763428 7 N s 73 2.663018 3 N px Vector 68 Occ=0.000000D+00 E= 5.062993D-01 MO Center= 9.3D-03, 4.5D-01, 3.8D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.630399 6 N s 188 -14.341588 7 N s 97 -12.710169 4 C s 10 9.291636 1 C s 101 -7.342143 4 C s 190 -6.335563 7 N py 14 5.519637 1 C s 130 5.181661 5 O s 161 -4.427260 6 N py 226 -4.412136 10 H s Vector 69 Occ=0.000000D+00 E= 5.237438D-01 MO Center= -8.9D-01, -1.5D+00, 2.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.483414 6 N s 101 -5.897377 4 C s 188 -5.548700 7 N s 206 -4.884126 8 H s 14 4.707402 1 C s 216 -3.220704 9 H s 73 -3.056229 3 N px 16 2.770169 1 C py 190 -2.691292 7 N py 103 2.177261 4 C py Vector 70 Occ=0.000000D+00 E= 5.301920D-01 MO Center= -4.7D-02, -3.1D-01, 5.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.532714 6 N s 97 6.095609 4 C s 101 3.801626 4 C s 11 3.686160 1 C px 184 -2.689408 7 N s 43 2.295400 2 O s 14 -2.161047 1 C s 190 2.089317 7 N py 93 -1.668326 4 C s 74 -1.659327 3 N py Vector 71 Occ=0.000000D+00 E= 5.524383D-01 MO Center= -1.2D-01, -5.6D-01, 1.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 21.862733 1 C s 97 11.160942 4 C s 72 -10.244975 3 N s 14 8.336475 1 C s 188 -8.256001 7 N s 6 -5.610287 1 C s 43 -3.863376 2 O s 68 -3.669609 3 N s 159 3.408679 6 N s 101 3.389909 4 C s Vector 72 Occ=0.000000D+00 E= 5.726517D-01 MO Center= -3.2D-01, -1.1D-01, 2.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.975085 1 C s 97 3.674415 4 C s 73 -3.283053 3 N px 184 -2.785799 7 N s 11 2.286985 1 C px 15 2.246022 1 C px 12 2.113875 1 C py 226 -2.017870 10 H s 74 -1.902716 3 N py 101 1.809666 4 C s Vector 73 Occ=0.000000D+00 E= 5.954649D-01 MO Center= -3.2D-01, -6.7D-01, -1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.698541 1 C s 72 -5.409258 3 N s 97 4.795066 4 C s 14 4.451886 1 C s 68 -3.843686 3 N s 11 -2.911042 1 C px 99 -2.884053 4 C py 160 2.655398 6 N px 184 2.623914 7 N s 98 2.467181 4 C px Vector 74 Occ=0.000000D+00 E= 6.082325D-01 MO Center= 6.8D-01, -7.8D-03, -3.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.693753 7 N s 72 7.604149 3 N s 14 -7.505236 1 C s 97 7.181180 4 C s 101 6.509990 4 C s 159 -6.135451 6 N s 68 5.729502 3 N s 226 -5.027328 10 H s 16 -4.807603 1 C py 130 -4.238155 5 O s Vector 75 Occ=0.000000D+00 E= 6.266570D-01 MO Center= 9.7D-03, -3.1D-01, -1.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.081601 4 C s 159 -11.181761 6 N s 188 9.304894 7 N s 99 -7.788095 4 C py 72 -6.950903 3 N s 10 -6.181391 1 C s 155 -5.484360 6 N s 68 -5.326883 3 N s 93 -3.845466 4 C s 160 3.849047 6 N px Vector 76 Occ=0.000000D+00 E= 6.429111D-01 MO Center= -1.2D-01, 7.1D-01, -2.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.165763 6 N s 226 -5.161327 10 H s 216 4.858229 9 H s 73 4.548756 3 N px 102 -4.089613 4 C px 161 3.810709 6 N py 101 -3.444260 4 C s 97 -3.128005 4 C s 72 -2.911485 3 N s 98 -2.719102 4 C px Vector 77 Occ=0.000000D+00 E= 6.656882D-01 MO Center= -1.8D-01, 7.1D-01, 2.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.752734 6 N s 97 -5.320046 4 C s 216 5.074724 9 H s 72 -4.840997 3 N s 68 -3.886793 3 N s 73 3.794011 3 N px 102 -3.746490 4 C px 43 3.235590 2 O s 161 3.190659 6 N py 226 -3.161063 10 H s Vector 78 Occ=0.000000D+00 E= 6.710896D-01 MO Center= 4.0D-01, 4.7D-02, -1.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.518651 4 C s 11 -4.417159 1 C px 188 4.325068 7 N s 101 4.112434 4 C s 130 -3.966601 5 O s 68 3.406333 3 N s 72 -3.360559 3 N s 99 3.308723 4 C py 43 -3.217139 2 O s 93 -3.065056 4 C s Vector 79 Occ=0.000000D+00 E= 6.955715D-01 MO Center= -7.3D-01, -5.3D-01, -8.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.018903 3 N s 10 -8.592797 1 C s 14 -7.648445 1 C s 184 -4.581203 7 N s 155 -4.129202 6 N s 98 3.899681 4 C px 6 3.224545 1 C s 159 -2.615911 6 N s 73 2.590492 3 N px 97 -2.213284 4 C s Vector 80 Occ=0.000000D+00 E= 7.140683D-01 MO Center= 3.4D-02, 2.6D-01, -4.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.263090 1 C py 97 -4.900551 4 C s 98 3.253183 4 C px 160 2.916042 6 N px 70 2.824813 3 N py 159 -2.693330 6 N s 101 2.678038 4 C s 39 2.606499 2 O s 130 2.510368 5 O s 43 2.375642 2 O s Vector 81 Occ=0.000000D+00 E= 7.220182D-01 MO Center= 5.9D-04, 3.5D-01, 2.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.682451 4 C s 188 3.908950 7 N s 101 3.399198 4 C s 68 -2.936046 3 N s 98 -2.937363 4 C px 73 -2.774371 3 N px 72 -2.510603 3 N s 14 -2.478348 1 C s 155 2.093057 6 N s 216 -2.082300 9 H s Vector 82 Occ=0.000000D+00 E= 7.273227D-01 MO Center= -2.8D-01, -4.9D-01, 5.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -7.388920 4 C s 14 7.077971 1 C s 72 6.081002 3 N s 188 -5.574656 7 N s 97 -5.272595 4 C s 68 4.880862 3 N s 12 -3.578839 1 C py 73 2.975337 3 N px 98 2.836940 4 C px 103 2.624926 4 C py Vector 83 Occ=0.000000D+00 E= 7.422272D-01 MO Center= -2.3D-01, 3.9D-01, -1.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.882416 4 C s 99 5.316839 4 C py 130 -4.896374 5 O s 14 -4.676660 1 C s 155 4.137172 6 N s 97 3.978451 4 C s 159 -3.514884 6 N s 10 2.610249 1 C s 12 2.315268 1 C py 39 2.293136 2 O s Vector 84 Occ=0.000000D+00 E= 7.662953D-01 MO Center= 1.2D-01, 4.5D-01, 1.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.437264 6 N s 68 -4.421591 3 N s 101 -3.637432 4 C s 43 -3.157693 2 O s 14 2.502814 1 C s 99 -2.340226 4 C py 72 -2.212077 3 N s 11 -2.120678 1 C px 98 -1.879964 4 C px 102 -1.767632 4 C px Vector 85 Occ=0.000000D+00 E= 7.837773D-01 MO Center= -1.8D-01, -2.2D-01, -6.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.159296 2 O s 101 5.119434 4 C s 159 -4.174114 6 N s 14 -4.143148 1 C s 12 3.566299 1 C py 155 3.549001 6 N s 184 -2.180190 7 N s 11 2.153898 1 C px 160 2.095574 6 N px 10 -2.033339 1 C s Vector 86 Occ=0.000000D+00 E= 7.928202D-01 MO Center= 7.6D-01, -3.6D-01, 2.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.751887 6 N s 155 -6.105690 6 N s 97 -4.704309 4 C s 161 -4.095336 6 N py 68 -3.924455 3 N s 160 -3.337163 6 N px 226 3.164157 10 H s 12 2.853330 1 C py 101 -2.650509 4 C s 15 -2.543618 1 C px Vector 87 Occ=0.000000D+00 E= 8.167784D-01 MO Center= 9.0D-02, -1.0D-01, 2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.078484 3 N s 72 -6.923042 3 N s 97 -6.332037 4 C s 159 5.848948 6 N s 160 -5.555674 6 N px 226 4.536428 10 H s 161 -3.297112 6 N py 64 -3.176634 3 N s 188 -2.969784 7 N s 73 -2.952437 3 N px Vector 88 Occ=0.000000D+00 E= 8.298855D-01 MO Center= -3.9D-02, 2.4D-01, -1.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.822018 7 N s 155 8.049185 6 N s 72 6.829115 3 N s 68 -6.614594 3 N s 10 -5.886852 1 C s 73 5.355517 3 N px 160 4.612382 6 N px 188 -3.777273 7 N s 216 3.533872 9 H s 226 -3.015337 10 H s Vector 89 Occ=0.000000D+00 E= 8.381325D-01 MO Center= 1.4D-01, 1.2D-01, -1.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.042984 1 C s 68 -8.443761 3 N s 97 7.459737 4 C s 184 -3.616886 7 N s 155 -3.364647 6 N s 14 3.011342 1 C s 159 3.020340 6 N s 12 2.960076 1 C py 130 -2.701742 5 O s 73 -2.477214 3 N px Vector 90 Occ=0.000000D+00 E= 8.501732D-01 MO Center= 1.2D+00, -6.0D-01, 2.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.527266 7 N s 159 17.729636 6 N s 14 8.138785 1 C s 101 -8.142879 4 C s 97 -7.250729 4 C s 160 -5.134753 6 N px 161 -4.920089 6 N py 10 4.055843 1 C s 226 2.966848 10 H s 43 2.741538 2 O s Vector 91 Occ=0.000000D+00 E= 8.669444D-01 MO Center= 8.2D-01, -2.0D-01, -1.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.152109 7 N s 159 -9.202145 6 N s 101 5.514304 4 C s 14 -4.730189 1 C s 68 2.820269 3 N s 184 -2.690255 7 N s 16 -2.435595 1 C py 97 2.436846 4 C s 43 -2.328100 2 O s 99 -2.029274 4 C py Vector 92 Occ=0.000000D+00 E= 8.906214D-01 MO Center= 3.2D-01, -2.9D-01, 2.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -11.664403 6 N s 155 10.966443 6 N s 188 8.438706 7 N s 184 -7.738564 7 N s 97 -6.263315 4 C s 14 -5.536724 1 C s 101 5.512377 4 C s 190 4.226524 7 N py 186 -4.186946 7 N py 130 3.032332 5 O s Vector 93 Occ=0.000000D+00 E= 9.236203D-01 MO Center= 9.6D-03, -5.4D-01, -1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.697344 7 N s 159 -10.219250 6 N s 184 -9.941856 7 N s 155 8.258179 6 N s 101 6.335958 4 C s 10 4.889710 1 C s 14 -4.873604 1 C s 72 -4.539963 3 N s 190 4.445647 7 N py 130 -3.658841 5 O s Vector 94 Occ=0.000000D+00 E= 9.389534D-01 MO Center= 1.5D-01, -1.4D-01, 1.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.592525 7 N s 10 -7.855162 1 C s 68 6.145602 3 N s 11 -5.906760 1 C px 155 -5.501936 6 N s 185 -5.227771 7 N px 188 4.338302 7 N s 98 3.532980 4 C px 159 -3.173322 6 N s 99 2.608313 4 C py Vector 95 Occ=0.000000D+00 E= 9.583736D-01 MO Center= 7.1D-01, -6.5D-02, 1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.581278 6 N s 188 -11.581333 7 N s 184 4.749056 7 N s 190 -4.426474 7 N py 155 -4.162215 6 N s 14 4.089655 1 C s 130 3.834109 5 O s 99 -3.624176 4 C py 101 -3.586873 4 C s 161 -3.574121 6 N py Vector 96 Occ=0.000000D+00 E= 9.704734D-01 MO Center= -1.4D-01, -1.2D+00, 4.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.268998 2 O s 159 -5.718980 6 N s 12 4.743922 1 C py 10 -4.545269 1 C s 155 4.069442 6 N s 184 -3.615766 7 N s 72 3.285091 3 N s 99 2.808388 4 C py 130 -2.572245 5 O s 157 -2.551419 6 N py Vector 97 Occ=0.000000D+00 E= 1.012894D+00 MO Center= -5.8D-02, 1.9D-02, -5.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.007636 7 N s 155 5.148244 6 N s 184 -5.128185 7 N s 159 -4.118201 6 N s 99 3.410591 4 C py 68 3.295918 3 N s 130 -3.200520 5 O s 97 -2.331825 4 C s 14 -2.295761 1 C s 101 2.301634 4 C s Vector 98 Occ=0.000000D+00 E= 1.033198D+00 MO Center= -1.1D-01, 5.4D-03, -6.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.598529 4 C s 155 -5.991706 6 N s 10 5.425530 1 C s 69 -5.325192 3 N px 68 -4.959565 3 N s 99 -4.594992 4 C py 184 -4.069411 7 N s 101 3.323564 4 C s 43 -3.024369 2 O s 72 -2.573766 3 N s Vector 99 Occ=0.000000D+00 E= 1.051924D+00 MO Center= -2.2D-01, 1.0D-01, 3.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.888808 4 C s 99 -5.508653 4 C py 39 4.195603 2 O s 126 4.022810 5 O s 68 -3.414956 3 N s 130 3.286131 5 O s 93 -3.018842 4 C s 160 2.760380 6 N px 155 -2.555467 6 N s 184 2.431717 7 N s Vector 100 Occ=0.000000D+00 E= 1.074997D+00 MO Center= -2.1D-02, 7.4D-01, 3.1D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.740939 5 O s 99 -5.522870 4 C py 69 -5.426651 3 N px 68 -5.044453 3 N s 43 3.193513 2 O s 39 -3.057684 2 O s 215 -2.753097 9 H s 128 -2.623833 5 O py 126 2.391564 5 O s 12 2.121929 1 C py Vector 101 Occ=0.000000D+00 E= 1.095133D+00 MO Center= 1.3D-01, -2.4D-01, -1.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.668613 6 N s 156 -4.006262 6 N px 184 -3.679482 7 N s 10 3.206952 1 C s 43 -3.053008 2 O s 225 2.580682 10 H s 185 1.884552 7 N px 68 1.820981 3 N s 126 1.645698 5 O s 188 -1.624969 7 N s Vector 102 Occ=0.000000D+00 E= 1.107638D+00 MO Center= 2.5D-02, -2.1D-01, 1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.470718 7 N s 97 8.217763 4 C s 155 -7.586192 6 N s 68 -6.458301 3 N s 99 -5.874572 4 C py 11 -5.351059 1 C px 156 4.786348 6 N px 159 -4.149939 6 N s 188 3.946782 7 N s 72 -3.764003 3 N s Vector 103 Occ=0.000000D+00 E= 1.117281D+00 MO Center= -4.2D-01, -1.1D+00, -3.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.474760 7 N s 101 7.136849 4 C s 14 -6.986241 1 C s 43 -6.437114 2 O s 16 -5.982894 1 C py 159 -5.515217 6 N s 97 -5.132826 4 C s 68 5.079457 3 N s 10 -3.876922 1 C s 39 3.469844 2 O s Vector 104 Occ=0.000000D+00 E= 1.146098D+00 MO Center= -3.2D-01, -8.2D-01, 1.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.522272 7 N s 159 4.201003 6 N s 101 -4.154840 4 C s 14 3.985866 1 C s 188 -3.272080 7 N s 155 -3.169072 6 N s 16 2.858885 1 C py 11 -2.619350 1 C px 103 1.956746 4 C py 39 -1.730353 2 O s Vector 105 Occ=0.000000D+00 E= 1.173907D+00 MO Center= -4.2D-01, -5.1D-01, -1.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.158298 1 C s 68 -4.373807 3 N s 39 -4.326907 2 O s 126 -4.039140 5 O s 101 3.991316 4 C s 11 -3.242860 1 C px 14 -3.151302 1 C s 184 2.944966 7 N s 159 -2.921896 6 N s 97 2.430496 4 C s Vector 106 Occ=0.000000D+00 E= 1.179808D+00 MO Center= -1.6D-01, 5.9D-01, -5.1D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -7.852043 4 C s 68 7.644158 3 N s 12 -6.909665 1 C py 10 -5.604887 1 C s 39 -5.403098 2 O s 184 4.981534 7 N s 69 3.704529 3 N px 156 -3.607551 6 N px 130 2.902648 5 O s 226 2.515959 10 H s Vector 107 Occ=0.000000D+00 E= 1.221192D+00 MO Center= -2.9D-01, 1.6D+00, -1.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.921780 7 N s 97 4.800716 4 C s 68 -4.319777 3 N s 10 -3.781616 1 C s 99 -2.461735 4 C py 11 -2.328459 1 C px 159 -1.984573 6 N s 129 1.712503 5 O pz 155 -1.627966 6 N s 188 1.479790 7 N s Vector 108 Occ=0.000000D+00 E= 1.222593D+00 MO Center= -1.3D-01, 9.6D-01, -1.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.756210 7 N s 10 -6.099570 1 C s 11 -4.023754 1 C px 126 3.319252 5 O s 12 -3.126049 1 C py 72 2.925677 3 N s 99 -2.433719 4 C py 159 -2.397372 6 N s 39 -1.921152 2 O s 157 1.808489 6 N py Vector 109 Occ=0.000000D+00 E= 1.243880D+00 MO Center= -1.2D-01, 5.8D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.921057 1 C s 188 -6.646015 7 N s 97 -5.057171 4 C s 159 4.717101 6 N s 14 3.440726 1 C s 184 -3.254768 7 N s 70 3.018950 3 N py 126 2.485135 5 O s 39 -2.388049 2 O s 161 -2.179050 6 N py Vector 110 Occ=0.000000D+00 E= 1.276729D+00 MO Center= -2.3D-01, 2.6D-01, -3.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.729086 7 N s 11 -7.018487 1 C px 155 -4.349652 6 N s 39 -4.310229 2 O s 97 4.085325 4 C s 10 -3.433332 1 C s 70 2.886684 3 N py 98 2.839881 4 C px 188 2.532483 7 N s 12 -2.210805 1 C py Vector 111 Occ=0.000000D+00 E= 1.295451D+00 MO Center= -2.8D-01, 6.8D-03, -3.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -6.637325 5 O s 97 6.266741 4 C s 159 -6.054460 6 N s 39 5.917027 2 O s 184 -5.715089 7 N s 10 -5.466642 1 C s 12 5.366393 1 C py 11 5.052988 1 C px 155 4.928160 6 N s 70 -4.796115 3 N py Vector 112 Occ=0.000000D+00 E= 1.312121D+00 MO Center= 1.1D-01, -2.3D-01, 2.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.236134 4 C s 12 -7.513696 1 C py 39 -6.545154 2 O s 10 -5.003254 1 C s 157 -4.446201 6 N py 70 -4.101822 3 N py 159 -3.941540 6 N s 188 3.685123 7 N s 68 3.022664 3 N s 184 -2.896578 7 N s Vector 113 Occ=0.000000D+00 E= 1.345594D+00 MO Center= 2.7D-01, -4.1D-01, 5.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.579703 6 N s 184 8.680441 7 N s 10 7.906638 1 C s 188 -6.621007 7 N s 157 6.581429 6 N py 12 -5.578209 1 C py 126 5.404423 5 O s 97 -5.052291 4 C s 39 -3.910360 2 O s 99 -3.770058 4 C py Vector 114 Occ=0.000000D+00 E= 1.364198D+00 MO Center= -4.5D-02, -3.4D-01, 3.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.696774 7 N s 99 -4.133469 4 C py 126 3.840606 5 O s 157 3.775221 6 N py 155 -3.486443 6 N s 68 -3.403443 3 N s 39 -3.193531 2 O s 159 2.815582 6 N s 10 2.619713 1 C s 97 -1.955726 4 C s Vector 115 Occ=0.000000D+00 E= 1.391903D+00 MO Center= -4.3D-01, -6.5D-01, 4.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.227846 1 C s 39 5.369243 2 O s 12 5.209677 1 C py 126 -4.315306 5 O s 68 -3.624493 3 N s 70 3.522820 3 N py 99 3.041604 4 C py 11 -2.823793 1 C px 161 -2.495344 6 N py 69 -2.382951 3 N px Vector 116 Occ=0.000000D+00 E= 1.411522D+00 MO Center= -2.6D-01, 2.0D-01, 4.9D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.329201 4 C s 99 8.157126 4 C py 68 7.605644 3 N s 126 -6.836006 5 O s 159 -5.092264 6 N s 155 4.958304 6 N s 184 -4.607778 7 N s 10 4.513747 1 C s 130 -4.459833 5 O s 101 3.844750 4 C s Vector 117 Occ=0.000000D+00 E= 1.437984D+00 MO Center= -1.6D-01, 3.3D-01, -5.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.845919 4 C s 10 7.175125 1 C s 126 -6.234786 5 O s 99 6.177017 4 C py 155 4.397345 6 N s 226 -4.167379 10 H s 216 3.915213 9 H s 130 -3.704342 5 O s 39 3.521399 2 O s 69 3.438857 3 N px Vector 118 Occ=0.000000D+00 E= 1.469766D+00 MO Center= -1.8D-01, -1.8D-01, 1.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.243485 5 O s 155 -7.790971 6 N s 99 -7.477689 4 C py 98 6.870589 4 C px 159 -5.799462 6 N s 156 5.688579 6 N px 10 3.973843 1 C s 130 3.092799 5 O s 184 3.065446 7 N s 97 2.919486 4 C s Vector 119 Occ=0.000000D+00 E= 1.484897D+00 MO Center= -2.4D-01, -1.4D-01, -1.6D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.884812 1 C s 126 -5.065840 5 O s 99 4.947236 4 C py 68 3.783471 3 N s 188 -3.771117 7 N s 6 -2.787653 1 C s 24 -2.562541 1 C dxx 216 -2.436997 9 H s 161 -2.263180 6 N py 29 -2.082087 1 C dzz Vector 120 Occ=0.000000D+00 E= 1.519524D+00 MO Center= 2.5D-01, 6.7D-01, -2.4D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.430111 4 C s 184 6.847810 7 N s 126 6.788791 5 O s 99 -4.899966 4 C py 72 -4.380969 3 N s 93 -4.378958 4 C s 157 4.151018 6 N py 114 -3.972031 4 C dyy 12 -3.553308 1 C py 155 -3.566573 6 N s Vector 121 Occ=0.000000D+00 E= 1.542835D+00 MO Center= -1.2D-01, -4.7D-01, 4.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 13.708895 1 C s 97 9.054801 4 C s 68 -7.670400 3 N s 72 -6.779340 3 N s 14 5.710302 1 C s 6 -5.071830 1 C s 24 -5.068273 1 C dxx 69 -4.713570 3 N px 70 -4.405699 3 N py 39 3.812279 2 O s Vector 122 Occ=0.000000D+00 E= 1.553507D+00 MO Center= -3.2D-02, 9.0D-01, 4.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.039091 4 C s 10 6.593153 1 C s 72 -6.469339 3 N s 101 5.440401 4 C s 93 -5.048028 4 C s 126 5.043777 5 O s 159 -4.939053 6 N s 70 4.795707 3 N py 111 -4.633833 4 C dxx 68 -4.127936 3 N s Vector 123 Occ=0.000000D+00 E= 1.579765D+00 MO Center= -7.9D-02, 2.4D-01, -3.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.211331 4 C s 68 -7.475276 3 N s 99 -6.967553 4 C py 126 6.380742 5 O s 188 5.971122 7 N s 69 -5.852549 3 N px 159 -5.763259 6 N s 101 4.598625 4 C s 93 -4.308240 4 C s 155 -3.691565 6 N s Vector 124 Occ=0.000000D+00 E= 1.606815D+00 MO Center= 2.3D-01, 3.0D-01, 3.2D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.209641 4 C s 155 -9.624250 6 N s 156 8.330848 6 N px 99 -8.285917 4 C py 159 -6.589435 6 N s 188 6.397262 7 N s 126 6.120174 5 O s 225 -5.175715 10 H s 98 5.049763 4 C px 68 -4.554539 3 N s Vector 125 Occ=0.000000D+00 E= 1.652473D+00 MO Center= 3.6D-02, 1.3D-01, 3.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.162920 3 N s 155 -5.625905 6 N s 184 -4.349589 7 N s 69 4.279707 3 N px 156 3.378400 6 N px 215 2.840669 9 H s 11 2.721119 1 C px 64 -2.363336 3 N s 98 2.157798 4 C px 126 -1.883465 5 O s Vector 126 Occ=0.000000D+00 E= 1.668198D+00 MO Center= 2.2D-01, 5.0D-02, 3.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.407729 7 N s 39 2.800229 2 O s 26 -2.202633 1 C dxz 200 -1.789233 7 N dxz 155 1.409516 6 N s 11 -1.239389 1 C px 206 -1.067371 8 H s 6 -1.047493 1 C s 157 1.019765 6 N py 72 -0.961039 3 N s Vector 127 Occ=0.000000D+00 E= 1.728572D+00 MO Center= 3.2D-01, 5.6D-01, 1.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.829178 7 N s 68 3.264276 3 N s 39 -2.829668 2 O s 12 -2.784458 1 C py 155 2.791019 6 N s 156 -2.310478 6 N px 10 -1.915049 1 C s 69 1.906925 3 N px 11 -1.888381 1 C px 93 -1.672673 4 C s Vector 128 Occ=0.000000D+00 E= 1.736207D+00 MO Center= -1.6D-03, 6.5D-01, -8.0D-04, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.970372 3 N s 69 5.547969 3 N px 12 -5.279379 1 C py 10 -4.356784 1 C s 97 -4.088201 4 C s 72 3.550507 3 N s 184 3.174866 7 N s 99 2.945443 4 C py 156 -2.937745 6 N px 215 2.803019 9 H s Vector 129 Occ=0.000000D+00 E= 1.809922D+00 MO Center= 1.3D-01, -1.1D-01, 1.0D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.862668 3 N s 97 -7.810641 4 C s 184 4.157215 7 N s 155 2.901053 6 N s 10 -2.866034 1 C s 157 2.541478 6 N py 99 2.429946 4 C py 69 2.401880 3 N px 159 2.243718 6 N s 161 -1.953157 6 N py Vector 130 Occ=0.000000D+00 E= 1.850447D+00 MO Center= 6.9D-02, -7.5D-01, 4.4D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.738926 1 C s 155 -2.940229 6 N s 97 2.719499 4 C s 12 2.703393 1 C py 70 2.475822 3 N py 185 2.154465 7 N px 98 1.943631 4 C px 184 -1.896797 7 N s 68 -1.719851 3 N s 188 -1.715256 7 N s Vector 131 Occ=0.000000D+00 E= 1.871210D+00 MO Center= -2.2D-02, -7.1D-02, 3.5D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.485572 7 N s 10 -8.014317 1 C s 159 -5.323819 6 N s 14 -5.002534 1 C s 11 -4.729510 1 C px 101 4.661403 4 C s 188 4.223681 7 N s 185 -4.138920 7 N px 70 3.777727 3 N py 12 -3.379669 1 C py Vector 132 Occ=0.000000D+00 E= 1.932242D+00 MO Center= 3.6D-01, -3.9D-01, 6.6D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.464027 7 N s 155 -9.378639 6 N s 68 -6.099380 3 N s 186 5.512849 7 N py 157 5.474437 6 N py 159 4.902087 6 N s 188 -4.564696 7 N s 97 4.017025 4 C s 99 -3.503940 4 C py 10 -3.292037 1 C s Vector 133 Occ=0.000000D+00 E= 1.965613D+00 MO Center= 1.2D-01, 5.0D-01, 4.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.302172 7 N s 68 6.013859 3 N s 12 -2.969659 1 C py 39 -1.960171 2 O s 186 1.898121 7 N py 10 -1.823593 1 C s 113 -1.765901 4 C dxz 180 -1.572677 7 N s 126 1.471427 5 O s 157 1.382421 6 N py Vector 134 Occ=0.000000D+00 E= 1.976538D+00 MO Center= 1.4D-02, 1.1D-01, -5.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.978937 3 N s 155 6.887663 6 N s 184 4.449457 7 N s 12 -2.968338 1 C py 27 -2.833609 1 C dyy 87 -2.348982 3 N dzz 215 -2.113887 9 H s 114 -2.048939 4 C dyy 159 -2.019778 6 N s 72 -1.885109 3 N s Vector 135 Occ=0.000000D+00 E= 2.007157D+00 MO Center= 2.3D-01, -2.6D-01, 2.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.755371 7 N s 68 -4.220661 3 N s 11 -4.101879 1 C px 185 -3.963307 7 N px 159 -3.911481 6 N s 155 -3.533846 6 N s 156 3.334290 6 N px 188 2.828730 7 N s 98 2.673283 4 C px 97 2.287975 4 C s Vector 136 Occ=0.000000D+00 E= 2.028066D+00 MO Center= 4.1D-01, 3.0D-01, 1.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.285321 6 N s 68 -11.548209 3 N s 159 -11.406513 6 N s 184 -6.627257 7 N s 188 6.441211 7 N s 101 4.348181 4 C s 225 -4.212830 10 H s 72 4.126928 3 N s 14 -3.922580 1 C s 160 3.936735 6 N px Vector 137 Occ=0.000000D+00 E= 2.055760D+00 MO Center= -1.4D-01, -9.6D-01, -4.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.399114 7 N s 155 -6.699647 6 N s 11 -4.528157 1 C px 185 -3.511986 7 N px 68 -3.190531 3 N s 97 2.871910 4 C s 156 1.974251 6 N px 98 1.935033 4 C px 28 1.873495 1 C dyz 188 1.860249 7 N s Vector 138 Occ=0.000000D+00 E= 2.145721D+00 MO Center= 1.8D-01, -3.7D-02, -2.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.895245 7 N s 215 4.858421 9 H s 225 3.915276 10 H s 99 3.549150 4 C py 82 -3.464574 3 N dxx 10 -3.336999 1 C s 126 -2.976729 5 O s 114 2.840824 4 C dyy 39 -2.526417 2 O s 101 -2.478698 4 C s Vector 139 Occ=0.000000D+00 E= 2.149831D+00 MO Center= 3.6D-01, 3.3D-01, 3.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.943442 6 N s 188 -5.236635 7 N s 114 5.050084 4 C dyy 225 3.827774 10 H s 215 3.783295 9 H s 126 -3.422409 5 O s 186 2.926090 7 N py 12 -2.763145 1 C py 82 -2.475258 3 N dxx 172 -2.487488 6 N dyy Vector 140 Occ=0.000000D+00 E= 2.193964D+00 MO Center= -3.0D-01, -1.1D+00, -2.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.504598 2 O s 205 -6.213122 8 H s 68 4.179692 3 N s 40 -3.358601 2 O px 25 -2.877570 1 C dxy 184 -2.786218 7 N s 188 2.589489 7 N s 43 -2.482428 2 O s 42 2.345567 2 O pz 55 -2.189139 2 O dxz Vector 141 Occ=0.000000D+00 E= 2.227401D+00 MO Center= 4.1D-01, -5.6D-01, -7.9D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.784432 7 N s 188 -10.801001 7 N s 155 -6.892826 6 N s 159 6.736145 6 N s 68 -6.224140 3 N s 101 -4.034981 4 C s 25 3.494751 1 C dxy 14 3.468016 1 C s 72 3.307813 3 N s 198 -3.167035 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.241510D+00 MO Center= -2.3D-01, 5.7D-01, 4.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 -3.464993 8 H s 39 3.224647 2 O s 115 -2.411853 4 C dyz 188 -1.914604 7 N s 159 1.799092 6 N s 144 -1.733413 5 O dyz 40 -1.560486 2 O px 211 -1.186404 8 H px 55 -1.172633 2 O dxz 129 1.130784 5 O pz Vector 143 Occ=0.000000D+00 E= 2.261590D+00 MO Center= 2.7D-01, -3.1D-01, -3.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.724881 7 N s 184 -4.569951 7 N s 39 -3.826650 2 O s 12 -3.681589 1 C py 215 3.460691 9 H s 14 -3.187182 1 C s 43 -2.730557 2 O s 155 -2.571255 6 N s 201 2.328240 7 N dyy 16 -2.149681 1 C py Vector 144 Occ=0.000000D+00 E= 2.281805D+00 MO Center= -2.3D-02, -5.8D-01, -4.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.481038 6 N s 27 2.883120 1 C dyy 114 -2.774106 4 C dyy 215 2.715578 9 H s 225 -2.714582 10 H s 159 -2.468545 6 N s 24 -2.397789 1 C dxx 70 -2.178434 3 N py 199 2.110801 7 N dxy 170 2.013869 6 N dxy Vector 145 Occ=0.000000D+00 E= 2.382099D+00 MO Center= 3.0D-01, 4.2D-01, 3.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.074337 6 N s 188 -5.219902 7 N s 225 -5.151245 10 H s 155 -4.706437 6 N s 72 -4.125011 3 N s 169 3.878917 6 N dxx 112 3.844098 4 C dxy 39 -3.810429 2 O s 215 3.720713 9 H s 151 3.510124 6 N s Vector 146 Occ=0.000000D+00 E= 2.524707D+00 MO Center= -1.9D-01, -1.1D+00, 2.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.783222 2 O s 12 5.093125 1 C py 41 4.136112 2 O py 225 -4.064381 10 H s 27 -2.838123 1 C dyy 6 -2.723018 1 C s 11 2.549830 1 C px 157 2.521087 6 N py 156 2.397090 6 N px 24 -2.311938 1 C dxx Vector 147 Occ=0.000000D+00 E= 2.600505D+00 MO Center= -2.8D-01, -1.1D+00, 1.0D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.560239 1 C dxy 205 -2.990170 8 H s 159 -2.290466 6 N s 99 -1.908732 4 C py 188 1.872997 7 N s 215 1.720010 9 H s 69 1.666562 3 N px 126 1.595289 5 O s 70 -1.533609 3 N py 201 1.513044 7 N dyy Vector 148 Occ=0.000000D+00 E= 2.671628D+00 MO Center= -9.0D-02, 1.4D+00, 6.1D-04, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.875851 4 C dxy 159 -2.715995 6 N s 188 2.334877 7 N s 155 2.275775 6 N s 14 -2.068606 1 C s 25 1.950839 1 C dxy 101 1.762562 4 C s 172 -1.687706 6 N dyy 141 1.593935 5 O dxy 127 -1.423564 5 O px Vector 149 Occ=0.000000D+00 E= 2.702277D+00 MO Center= -5.1D-01, 6.0D-01, 1.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.614933 5 O s 99 -5.897642 4 C py 128 -5.140607 5 O py 39 -4.918028 2 O s 12 -4.579232 1 C py 93 -3.660197 4 C s 114 -3.458866 4 C dyy 97 -3.065870 4 C s 155 -3.061524 6 N s 41 -2.971650 2 O py Vector 150 Occ=0.000000D+00 E= 2.749145D+00 MO Center= -5.2D-01, -7.4D-01, 7.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.682537 5 O s 184 6.387960 7 N s 99 -4.631173 4 C py 39 -4.121417 2 O s 128 -3.630148 5 O py 155 -3.568611 6 N s 10 -3.451884 1 C s 93 -3.244303 4 C s 114 -2.443753 4 C dyy 11 -2.420745 1 C px Vector 151 Occ=0.000000D+00 E= 2.899224D+00 MO Center= -7.0D-02, 2.8D-01, 1.0D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.452834 4 C pz 69 1.303380 3 N px 9 1.163250 1 C pz 92 -1.018434 4 C pz 215 1.002716 9 H s 73 0.995899 3 N px 216 0.887885 9 H s 10 -0.869887 1 C s 5 -0.818327 1 C pz 97 -0.793740 4 C s Vector 152 Occ=0.000000D+00 E= 2.934470D+00 MO Center= -1.0D-01, -2.2D-01, -1.6D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.056939 7 N s 9 -1.471470 1 C pz 11 -1.325820 1 C px 96 1.236077 4 C pz 39 -1.106868 2 O s 5 0.986207 1 C pz 126 0.896417 5 O s 10 -0.824597 1 C s 92 -0.818364 4 C pz 70 0.724287 3 N py Vector 153 Occ=0.000000D+00 E= 3.064825D+00 MO Center= -3.5D-01, 2.7D-01, -1.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.344273 9 H s 225 -4.168437 10 H s 69 4.001985 3 N px 156 3.602249 6 N px 159 -3.581906 6 N s 188 2.846369 7 N s 184 2.599423 7 N s 39 2.273035 2 O s 27 -1.833532 1 C dyy 72 1.818970 3 N s Vector 154 Occ=0.000000D+00 E= 3.174812D+00 MO Center= -1.3D-01, 7.8D-02, -4.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.831324 2 O s 126 5.859109 5 O s 184 -3.523600 7 N s 43 -3.025267 2 O s 130 -2.121279 5 O s 159 1.974104 6 N s 225 1.778377 10 H s 10 1.764310 1 C s 53 -1.619823 2 O dxx 58 -1.609802 2 O dzz Vector 155 Occ=0.000000D+00 E= 3.233939D+00 MO Center= -2.3D-01, 1.6D+00, -2.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.364314 5 O s 184 6.208661 7 N s 99 -5.653705 4 C py 39 -5.181380 2 O s 155 -5.003998 6 N s 157 3.070488 6 N py 145 -2.744406 5 O dzz 143 -2.725959 5 O dyy 156 2.599085 6 N px 140 -2.583368 5 O dxx Vector 156 Occ=0.000000D+00 E= 3.258200D+00 MO Center= -2.4D-01, -7.2D-01, -4.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.755546 2 O s 126 -3.027255 5 O s 159 -2.844824 6 N s 12 2.730089 1 C py 69 -2.634385 3 N px 114 2.506336 4 C dyy 188 2.323135 7 N s 156 2.238229 6 N px 112 -2.148496 4 C dxy 101 2.109348 4 C s Vector 157 Occ=0.000000D+00 E= 3.284077D+00 MO Center= -4.6D-02, 4.7D-01, -1.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.863628 7 N s 10 1.802148 1 C s 107 1.463688 4 C dxz 11 1.031868 1 C px 113 -0.979724 4 C dxz 159 0.978629 6 N s 20 -0.900087 1 C dxz 188 -0.862104 7 N s 39 -0.759685 2 O s 156 -0.740535 6 N px Vector 158 Occ=0.000000D+00 E= 3.315413D+00 MO Center= -1.4D-01, -8.1D-03, 2.7D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.253806 2 O s 184 1.870237 7 N s 68 -1.348441 3 N s 11 -1.311145 1 C px 188 1.275199 7 N s 22 1.092616 1 C dyz 43 -1.085131 2 O s 97 1.058562 4 C s 109 -1.056385 4 C dyz 155 -1.060613 6 N s Vector 159 Occ=0.000000D+00 E= 3.371879D+00 MO Center= -1.5D-01, -4.2D-01, -6.8D-04, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.395013 2 O s 205 -1.349087 8 H s 97 1.284123 4 C s 20 1.263353 1 C dxz 26 -1.240279 1 C dxz 10 -1.157907 1 C s 126 1.084670 5 O s 215 -1.087791 9 H s 69 -1.026899 3 N px 159 -0.897937 6 N s Vector 160 Occ=0.000000D+00 E= 3.380321D+00 MO Center= -3.2D-01, -4.0D-03, 1.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.386878 1 C s 97 -4.276743 4 C s 184 -2.575058 7 N s 155 2.208337 6 N s 99 2.138741 4 C py 68 1.519224 3 N s 12 1.467054 1 C py 11 1.439690 1 C px 95 -1.421599 4 C py 74 1.298378 3 N py Vector 161 Occ=0.000000D+00 E= 3.400143D+00 MO Center= -7.9D-02, 1.1D-01, -1.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.961458 3 N s 97 -4.627143 4 C s 10 -3.502973 1 C s 69 2.108499 3 N px 12 -2.040770 1 C py 39 -2.005885 2 O s 159 1.828191 6 N s 155 1.744269 6 N s 99 1.690458 4 C py 156 -1.690302 6 N px Vector 162 Occ=0.000000D+00 E= 3.441224D+00 MO Center= -6.6D-02, 1.5D-01, -1.8D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.675099 6 N s 184 -3.944397 7 N s 68 2.911593 3 N s 126 -2.485390 5 O s 25 2.415337 1 C dxy 99 2.395560 4 C py 98 -2.332172 4 C px 156 -2.312365 6 N px 97 -2.111792 4 C s 11 2.096718 1 C px Vector 163 Occ=0.000000D+00 E= 3.471860D+00 MO Center= -9.3D-02, 2.2D-01, -1.3D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.507898 7 N s 155 -2.352610 6 N s 126 2.142244 5 O s 98 1.697332 4 C px 10 -1.600837 1 C s 12 -1.573040 1 C py 68 1.566035 3 N s 112 -1.504758 4 C dxy 39 -1.264000 2 O s 109 -1.152439 4 C dyz Vector 164 Occ=0.000000D+00 E= 3.541722D+00 MO Center= -1.6D-01, 2.0D-01, -7.3D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.818775 3 N s 69 2.517037 3 N px 99 2.247875 4 C py 112 -2.166440 4 C dxy 25 2.070565 1 C dxy 94 1.967952 4 C px 98 1.803841 4 C px 27 -1.648563 1 C dyy 39 1.640794 2 O s 72 1.442593 3 N s Vector 165 Occ=0.000000D+00 E= 3.558457D+00 MO Center= 1.4D-01, -3.0D-02, -3.7D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.390552 1 C s 72 -2.641498 3 N s 159 2.645938 6 N s 69 -2.623390 3 N px 70 2.468832 3 N py 155 -2.408944 6 N s 68 -2.229919 3 N s 215 -2.051917 9 H s 126 1.866430 5 O s 97 -1.856606 4 C s Vector 166 Occ=0.000000D+00 E= 3.580030D+00 MO Center= -1.6D-01, 2.1D-01, 5.5D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.356309 4 C s 155 -2.863979 6 N s 70 -2.598165 3 N py 10 -2.427682 1 C s 99 -2.390873 4 C py 215 -2.266104 9 H s 72 -1.999114 3 N s 39 -1.986813 2 O s 126 1.965600 5 O s 112 1.859045 4 C dxy Vector 167 Occ=0.000000D+00 E= 3.654941D+00 MO Center= 1.0D-01, -7.7D-01, 2.4D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.765260 7 N s 39 -5.138349 2 O s 155 -3.814723 6 N s 159 -3.628397 6 N s 126 3.384428 5 O s 188 3.391411 7 N s 185 -2.824152 7 N px 7 -2.545942 1 C px 41 -2.470102 2 O py 101 2.433029 4 C s Vector 168 Occ=0.000000D+00 E= 3.674463D+00 MO Center= 8.6D-02, 3.7D-01, -1.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -2.995576 5 O s 10 2.904411 1 C s 215 -1.750274 9 H s 188 -1.685880 7 N s 95 1.620820 4 C py 184 -1.615012 7 N s 159 1.428161 6 N s 114 1.360091 4 C dyy 72 -1.334175 3 N s 99 1.282052 4 C py Vector 169 Occ=0.000000D+00 E= 3.692628D+00 MO Center= 3.5D-01, 1.1D-01, -1.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -2.701900 2 O s 10 2.466936 1 C s 97 1.774418 4 C s 68 1.654792 3 N s 8 -1.607508 1 C py 112 -1.502620 4 C dxy 126 -1.418430 5 O s 184 1.351196 7 N s 24 -1.064947 1 C dxx 95 1.046388 4 C py Vector 170 Occ=0.000000D+00 E= 3.767898D+00 MO Center= -1.6D-01, 6.3D-03, -8.8D-04, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.669457 4 C s 10 2.331636 1 C s 68 -2.086704 3 N s 126 1.944252 5 O s 99 -1.899673 4 C py 155 -1.898632 6 N s 156 1.805213 6 N px 159 -1.376733 6 N s 225 -1.343330 10 H s 69 -1.115764 3 N px Vector 171 Occ=0.000000D+00 E= 3.798165D+00 MO Center= -9.9D-01, -2.0D+00, 3.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.023324 5 O s 159 -1.911438 6 N s 12 -1.859460 1 C py 10 -1.749206 1 C s 184 1.671013 7 N s 188 1.628452 7 N s 155 -1.552137 6 N s 25 1.286077 1 C dxy 39 -1.185903 2 O s 99 -1.106734 4 C py Vector 172 Occ=0.000000D+00 E= 3.851960D+00 MO Center= -4.4D-01, -1.5D-01, 3.4D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.403238 3 N s 99 3.608168 4 C py 69 3.123855 3 N px 126 -3.124629 5 O s 97 -2.932318 4 C s 155 2.920001 6 N s 10 -2.839395 1 C s 72 2.718484 3 N s 12 -2.432460 1 C py 156 -1.945190 6 N px Vector 173 Occ=0.000000D+00 E= 3.911416D+00 MO Center= 3.1D-01, 6.9D-01, -1.8D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.514633 4 C s 184 2.976434 7 N s 112 -2.199908 4 C dxy 226 -2.000882 10 H s 188 1.935231 7 N s 157 1.901269 6 N py 93 -1.813124 4 C s 111 -1.650339 4 C dxx 160 1.609362 6 N px 70 1.411556 3 N py Vector 174 Occ=0.000000D+00 E= 3.947428D+00 MO Center= 8.2D-01, -3.2D-01, 6.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.396396 7 N s 155 -1.612078 6 N s 68 -1.412340 3 N s 188 1.397748 7 N s 97 1.350564 4 C s 99 -1.262361 4 C py 11 -1.189769 1 C px 126 1.171016 5 O s 39 -1.105109 2 O s 183 -1.058771 7 N pz Vector 175 Occ=0.000000D+00 E= 3.989039D+00 MO Center= -3.9D-01, -9.4D-01, 2.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.675647 3 N s 155 3.310233 6 N s 99 3.079716 4 C py 184 -2.695443 7 N s 126 -2.570697 5 O s 69 2.414445 3 N px 97 -2.218408 4 C s 11 1.748428 1 C px 72 1.459480 3 N s 188 -1.401395 7 N s Vector 176 Occ=0.000000D+00 E= 4.056090D+00 MO Center= -2.1D-01, 5.6D-02, -1.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.295525 3 N s 25 1.707690 1 C dxy 39 -1.689212 2 O s 69 1.535530 3 N px 216 1.382025 9 H s 12 -1.312255 1 C py 73 1.231145 3 N px 226 -1.181535 10 H s 72 1.116058 3 N s 99 0.852217 4 C py Vector 177 Occ=0.000000D+00 E= 4.078586D+00 MO Center= -3.6D-01, -8.4D-02, -1.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.184984 1 C s 25 1.506413 1 C dxy 97 1.279108 4 C s 70 -1.231198 3 N py 72 -1.233826 3 N s 215 -1.227343 9 H s 39 -1.191655 2 O s 67 -1.004590 3 N pz 69 -1.008031 3 N px 99 -0.877405 4 C py Vector 178 Occ=0.000000D+00 E= 4.102067D+00 MO Center= 8.2D-01, 2.6D-02, 3.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.309910 1 C dxy 39 -1.290439 2 O s 184 1.046607 7 N s 157 1.004423 6 N py 154 -0.990343 6 N pz 158 0.891515 6 N pz 183 0.798881 7 N pz 27 0.793354 1 C dyy 159 0.776917 6 N s 150 0.756998 6 N pz Vector 179 Occ=0.000000D+00 E= 4.140060D+00 MO Center= 1.3D-01, 3.0D-01, -6.7D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.504329 3 N s 98 -2.649131 4 C px 155 2.457472 6 N s 12 -2.412518 1 C py 157 2.097236 6 N py 159 2.031985 6 N s 126 -2.018742 5 O s 156 -2.025944 6 N px 69 1.925883 3 N px 99 1.876571 4 C py Vector 180 Occ=0.000000D+00 E= 4.184357D+00 MO Center= -7.7D-01, -1.5D+00, 1.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.840222 4 C s 72 -2.529824 3 N s 184 1.624285 7 N s 99 -1.472761 4 C py 101 1.456766 4 C s 206 -1.417849 8 H s 157 1.227738 6 N py 225 -1.207720 10 H s 215 -1.166253 9 H s 111 -1.145636 4 C dxx Vector 181 Occ=0.000000D+00 E= 4.238253D+00 MO Center= -6.9D-01, -7.6D-01, 6.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.732207 3 N s 27 -2.327234 1 C dyy 10 -2.181000 1 C s 184 2.116428 7 N s 155 2.080425 6 N s 12 -2.017718 1 C py 69 1.983503 3 N px 159 -1.822810 6 N s 101 1.519394 4 C s 111 -1.447257 4 C dxx Vector 182 Occ=0.000000D+00 E= 4.239895D+00 MO Center= 1.6D-01, 2.4D-01, -1.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.878514 6 N s 68 3.324429 3 N s 99 3.142984 4 C py 114 -2.551429 4 C dyy 156 -2.257185 6 N px 70 2.156710 3 N py 95 1.833948 4 C py 226 1.777232 10 H s 97 -1.670356 4 C s 10 1.456433 1 C s Vector 183 Occ=0.000000D+00 E= 4.311603D+00 MO Center= 5.8D-01, 6.4D-01, -1.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.426250 4 C s 68 -4.800008 3 N s 69 -3.347444 3 N px 156 3.337941 6 N px 155 -2.660590 6 N s 99 -2.473932 4 C py 114 2.418599 4 C dyy 10 2.146947 1 C s 112 -2.147015 4 C dxy 159 -1.543837 6 N s Vector 184 Occ=0.000000D+00 E= 4.871017D+00 MO Center= 2.3D-01, 4.4D-02, 1.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.604877 7 N s 80 1.292672 3 N dyz 167 1.025530 6 N dyz 86 -0.881098 3 N dyz 11 -0.871093 1 C px 173 -0.844540 6 N dyz 196 0.777880 7 N dyz 202 -0.698628 7 N dyz 70 0.656451 3 N py 185 -0.616732 7 N px Vector 185 Occ=0.000000D+00 E= 4.905261D+00 MO Center= 1.1D+00, -5.6D-02, 2.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.265320 1 C s 10 -1.214880 1 C s 165 1.209234 6 N dxz 184 -1.159354 7 N s 24 0.988270 1 C dxx 194 0.956369 7 N dxz 97 -0.887718 4 C s 68 0.863207 3 N s 171 -0.865208 6 N dxz 196 0.845096 7 N dyz Vector 186 Occ=0.000000D+00 E= 4.913429D+00 MO Center= 8.9D-01, -3.2D-01, 6.6D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.163919 1 C s 184 -3.060183 7 N s 24 2.331566 1 C dxx 27 2.155124 1 C dyy 181 1.870280 7 N px 185 1.838547 7 N px 10 -1.742848 1 C s 198 -1.549523 7 N dxx 43 1.491847 2 O s 7 1.429110 1 C px Vector 187 Occ=0.000000D+00 E= 4.949965D+00 MO Center= 2.8D-01, -1.9D-01, 1.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.069966 1 C s 184 -2.520957 7 N s 97 -2.389607 4 C s 155 1.764985 6 N s 93 1.443403 4 C s 66 -1.311353 3 N py 83 -1.226650 3 N dxy 95 -1.181319 4 C py 6 -0.991268 1 C s 196 0.922472 7 N dyz Vector 188 Occ=0.000000D+00 E= 4.960393D+00 MO Center= 8.6D-01, -4.7D-01, 7.8D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.672125 1 C s 97 -1.556284 4 C s 184 -1.367984 7 N s 155 1.335177 6 N s 196 -1.217492 7 N dyz 194 1.144290 7 N dxz 200 -0.847165 7 N dxz 202 0.827643 7 N dyz 6 -0.677841 1 C s 93 0.658311 4 C s Vector 189 Occ=0.000000D+00 E= 5.003547D+00 MO Center= 2.6D-01, 3.7D-01, 1.4D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.410170 4 C s 184 1.264947 7 N s 167 1.246157 6 N dyz 155 -1.131424 6 N s 80 -1.113042 3 N dyz 70 -1.044387 3 N py 173 -1.032796 6 N dyz 86 1.017242 3 N dyz 10 -0.996977 1 C s 68 -0.987476 3 N s Vector 190 Occ=0.000000D+00 E= 5.050969D+00 MO Center= -6.1D-01, -6.4D-02, 6.5D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.724225 7 N s 68 1.883861 3 N s 78 1.623616 3 N dxz 84 -1.507516 3 N dxz 69 1.454913 3 N px 10 -1.242535 1 C s 157 0.859010 6 N py 12 -0.837676 1 C py 27 -0.722853 1 C dyy 186 0.617379 7 N py Vector 191 Occ=0.000000D+00 E= 5.074957D+00 MO Center= 6.5D-01, 5.6D-02, 6.0D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 -1.185918 6 N dxz 171 1.184030 6 N dxz 184 -1.171573 7 N s 97 1.118978 4 C s 194 1.101227 7 N dxz 200 -1.074282 7 N dxz 10 0.892935 1 C s 26 -0.796005 1 C dxz 68 -0.796141 3 N s 80 -0.721421 3 N dyz Vector 192 Occ=0.000000D+00 E= 5.089906D+00 MO Center= 1.2D-01, 4.6D-01, 4.8D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.821740 3 N s 184 2.791012 7 N s 97 -2.398728 4 C s 157 2.099539 6 N py 188 -2.094430 7 N s 159 1.859391 6 N s 186 1.695578 7 N py 10 -1.565452 1 C s 126 1.559698 5 O s 155 -1.334457 6 N s Vector 193 Occ=0.000000D+00 E= 5.110965D+00 MO Center= 1.5D-01, -4.6D-01, -1.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.648493 3 N s 184 2.115982 7 N s 10 -2.084058 1 C s 155 1.974053 6 N s 188 1.768302 7 N s 159 -1.475715 6 N s 185 -1.467794 7 N px 97 -1.434805 4 C s 215 -1.240776 9 H s 25 -1.061406 1 C dxy Vector 194 Occ=0.000000D+00 E= 5.129960D+00 MO Center= -2.5D-01, -4.4D-01, -2.4D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.465864 3 N s 69 1.625623 3 N px 184 -1.559738 7 N s 99 1.482554 4 C py 215 1.439002 9 H s 64 -1.305494 3 N s 82 -1.259395 3 N dxx 155 -1.187843 6 N s 6 -1.039774 1 C s 98 0.946759 4 C px Vector 195 Occ=0.000000D+00 E= 5.141877D+00 MO Center= 5.5D-01, -7.8D-02, 6.4D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.311895 6 N s 170 -2.039156 6 N dxy 157 1.582644 6 N py 156 -1.541609 6 N px 93 -1.509560 4 C s 126 1.412865 5 O s 14 -1.377238 1 C s 98 -1.342833 4 C px 101 1.255026 4 C s 186 1.220007 7 N py Vector 196 Occ=0.000000D+00 E= 5.207035D+00 MO Center= -4.1D-01, 2.1D+00, -2.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.492056 5 O pz 121 -1.205789 5 O pz 129 -0.873457 5 O pz 10 0.656540 1 C s 133 0.503861 5 O pz 84 -0.485446 3 N dxz 171 0.478954 6 N dxz 104 -0.469590 4 C pz 78 0.425627 3 N dxz 165 -0.376036 6 N dxz Vector 197 Occ=0.000000D+00 E= 5.236944D+00 MO Center= -1.4D-01, 1.4D-01, 1.6D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.841094 7 N s 83 -2.724063 3 N dxy 99 -2.120135 4 C py 126 1.906191 5 O s 170 -1.862951 6 N dxy 77 1.572783 3 N dxy 12 -1.524015 1 C py 157 1.369132 6 N py 185 -1.264192 7 N px 43 -1.244851 2 O s Vector 198 Occ=0.000000D+00 E= 5.277011D+00 MO Center= 6.8D-01, -1.3D-01, 1.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.877878 6 N s 184 -5.322300 7 N s 159 -3.286718 6 N s 186 -2.602714 7 N py 188 2.416653 7 N s 12 2.211840 1 C py 39 1.784488 2 O s 199 1.617354 7 N dxy 190 1.467221 7 N py 99 1.383985 4 C py Vector 199 Occ=0.000000D+00 E= 5.300477D+00 MO Center= -6.9D-02, -3.1D-01, -1.7D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.089258 7 N s 155 -3.485111 6 N s 126 1.558197 5 O s 98 1.406401 4 C px 185 -1.368477 7 N px 159 -1.341779 6 N s 188 1.321892 7 N s 99 -1.250643 4 C py 156 1.227589 6 N px 68 1.186958 3 N s Vector 200 Occ=0.000000D+00 E= 5.318651D+00 MO Center= 8.2D-01, -1.6D-02, 6.7D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.078694 7 N s 101 2.039227 4 C s 11 -1.821059 1 C px 97 1.732958 4 C s 14 -1.580808 1 C s 93 -1.490168 4 C s 99 1.449808 4 C py 159 -1.447213 6 N s 170 -1.287924 6 N dxy 155 1.232216 6 N s Vector 201 Occ=0.000000D+00 E= 5.391161D+00 MO Center= -2.1D-01, 1.0D+00, -1.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.438715 7 N s 10 2.249080 1 C s 159 1.899270 6 N s 14 1.704570 1 C s 11 1.444574 1 C px 70 -1.337945 3 N py 101 -1.316060 4 C s 98 -1.243725 4 C px 97 -1.152370 4 C s 184 -1.123602 7 N s Vector 202 Occ=0.000000D+00 E= 5.592514D+00 MO Center= 9.1D-01, -4.5D-01, 1.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.115418 7 N s 155 -3.476068 6 N s 159 3.105911 6 N s 188 -2.885064 7 N s 25 2.199700 1 C dxy 101 -2.084678 4 C s 180 -1.988155 7 N s 97 -1.961220 4 C s 203 -1.552729 7 N dzz 14 1.543350 1 C s Vector 203 Occ=0.000000D+00 E= 5.729389D+00 MO Center= 2.0D-01, 1.6D-01, 1.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.677616 9 H s 72 2.468123 3 N s 112 -2.015965 4 C dxy 152 1.748302 6 N px 10 -1.700921 1 C s 184 1.615943 7 N s 159 -1.599073 6 N s 225 -1.560648 10 H s 69 1.493923 3 N px 65 1.431265 3 N px Vector 204 Occ=0.000000D+00 E= 5.795632D+00 MO Center= -8.4D-02, 5.4D-02, -2.1D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.968174 7 N s 159 -2.482654 6 N s 98 1.820431 4 C px 114 -1.784266 4 C dyy 97 1.630218 4 C s 126 1.616861 5 O s 170 1.560361 6 N dxy 225 -1.545531 10 H s 112 -1.530075 4 C dxy 156 1.521520 6 N px Vector 205 Occ=0.000000D+00 E= 5.827281D+00 MO Center= 4.3D-02, -1.3D+00, 3.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.836904 7 N s 27 -1.299318 1 C dyy 11 -1.207533 1 C px 159 -1.177200 6 N s 205 -1.176975 8 H s 12 -1.138116 1 C py 25 -1.103894 1 C dxy 153 1.029812 6 N py 36 -0.979675 2 O px 38 0.922524 2 O pz Vector 206 Occ=0.000000D+00 E= 5.901102D+00 MO Center= -1.7D-01, -1.3D-01, -9.8D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.471863 6 N s 112 2.279952 4 C dxy 184 -2.113328 7 N s 11 1.541633 1 C px 7 1.493203 1 C px 27 -1.359104 1 C dyy 25 1.351263 1 C dxy 188 -1.300015 7 N s 82 1.259078 3 N dxx 114 -1.212669 4 C dyy Vector 207 Occ=0.000000D+00 E= 5.984614D+00 MO Center= 2.6D-01, 3.8D-01, 2.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.687474 3 N s 225 3.221623 10 H s 155 -2.830817 6 N s 215 -2.773096 9 H s 170 -2.378961 6 N dxy 82 1.718825 3 N dxx 159 1.570713 6 N s 156 -1.541119 6 N px 226 1.503545 10 H s 160 -1.453740 6 N px Vector 208 Occ=0.000000D+00 E= 6.253965D+00 MO Center= -2.9D-01, -1.7D+00, -2.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.276383 3 N s 155 1.996436 6 N s 27 -1.847694 1 C dyy 37 1.544109 2 O py 8 1.516633 1 C py 25 -1.289543 1 C dxy 36 1.266255 2 O px 7 1.098529 1 C px 170 1.070616 6 N dxy 114 -0.964989 4 C dyy Vector 209 Occ=0.000000D+00 E= 6.603146D+00 MO Center= -3.6D-01, 1.8D+00, -2.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.361422 4 C dyy 95 2.845516 4 C py 124 2.365199 5 O py 112 -2.251331 4 C dxy 93 2.192390 4 C s 126 -1.750131 5 O s 143 -1.672756 5 O dyy 155 -1.524067 6 N s 128 1.484502 5 O py 159 1.283835 6 N s Vector 210 Occ=0.000000D+00 E= 6.843623D+00 MO Center= -4.8D-01, 2.3D+00, -3.1D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.873785 5 O dxz 142 -0.980983 5 O dxz 138 0.582394 5 O dyz 113 0.503658 4 C dxz 144 -0.305013 5 O dyz 86 0.230081 3 N dyz 171 0.170292 6 N dxz 173 -0.167883 6 N dyz 158 -0.148829 6 N pz 115 0.142369 4 C dyz Vector 211 Occ=0.000000D+00 E= 6.904642D+00 MO Center= -4.8D-01, 1.7D+00, -3.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 -1.209565 4 C dyy 112 1.161616 4 C dxy 126 1.017560 5 O s 139 -0.854032 5 O dzz 134 0.840201 5 O dxx 95 -0.826913 4 C py 188 0.813179 7 N s 159 -0.804865 6 N s 99 -0.785676 4 C py 93 -0.662301 4 C s Vector 212 Occ=0.000000D+00 E= 6.925239D+00 MO Center= -4.7D-01, -1.7D+00, -6.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.015585 1 C dxy 47 -0.870489 2 O dxx 52 0.869855 2 O dzz 24 -0.763179 1 C dxx 58 -0.631797 2 O dzz 85 0.590579 3 N dyy 27 0.586920 1 C dyy 70 -0.547936 3 N py 12 -0.536736 1 C py 48 0.505072 2 O dxy Vector 213 Occ=0.000000D+00 E= 6.977561D+00 MO Center= -4.8D-01, -2.2D+00, -7.4D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.938535 2 O dyz 184 -1.649614 7 N s 57 -1.354178 2 O dyz 68 0.878396 3 N s 11 0.820472 1 C px 28 -0.642990 1 C dyz 39 -0.543150 2 O s 42 -0.542169 2 O pz 97 -0.508912 4 C s 27 0.478130 1 C dyy Vector 214 Occ=0.000000D+00 E= 7.086808D+00 MO Center= -4.8D-01, 2.2D+00, -3.2D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.910433 5 O dyz 144 -1.424234 5 O dyz 115 -1.000615 4 C dyz 136 -0.581855 5 O dxz 129 0.540445 5 O pz 142 0.435289 5 O dxz 113 0.347449 4 C dxz 84 -0.292378 3 N dxz 171 0.255611 6 N dxz 51 0.246109 2 O dyz Vector 215 Occ=0.000000D+00 E= 7.127560D+00 MO Center= -4.8D-01, -2.2D+00, -6.9D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.100859 2 O s 25 -1.763965 1 C dxy 49 1.439064 2 O dxz 205 -1.345031 8 H s 24 -1.147894 1 C dxx 40 -1.128130 2 O px 48 1.061290 2 O dxy 55 -1.048344 2 O dxz 41 0.962208 2 O py 54 -0.907252 2 O dxy Vector 216 Occ=0.000000D+00 E= 7.273773D+00 MO Center= -4.8D-01, -4.6D-01, -4.9D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.543031 2 O s 126 3.336559 5 O s 114 -1.615848 4 C dyy 128 -1.565008 5 O py 27 -1.521085 1 C dyy 159 -1.392737 6 N s 48 -1.268577 2 O dxy 54 1.265164 2 O dxy 6 -1.216330 1 C s 41 1.217184 2 O py Vector 217 Occ=0.000000D+00 E= 7.307465D+00 MO Center= -4.8D-01, 2.3D+00, -3.1D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.397766 4 C dxy 135 -1.705203 5 O dxy 141 1.635872 5 O dxy 184 -1.089710 7 N s 127 -1.055926 5 O px 159 0.956809 6 N s 114 0.855745 4 C dyy 111 -0.696638 4 C dxx 64 -0.672487 3 N s 151 0.622235 6 N s Vector 218 Occ=0.000000D+00 E= 7.365877D+00 MO Center= -4.9D-01, 1.1D-01, -3.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.664819 5 O s 39 -4.532590 2 O s 99 -2.797829 4 C py 128 -2.349721 5 O py 184 2.244283 7 N s 114 -2.198714 4 C dyy 12 -1.877472 1 C py 159 -1.793489 6 N s 111 -1.667374 4 C dxx 101 1.575815 4 C s Vector 219 Occ=0.000000D+00 E= 7.422288D+00 MO Center= -4.9D-01, -1.9D+00, -7.3D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -3.144374 5 O s 39 3.008059 2 O s 12 2.672564 1 C py 41 2.290448 2 O py 27 -1.538657 1 C dyy 99 1.466205 4 C py 114 1.439448 4 C dyy 6 -1.343039 1 C s 40 1.346096 2 O px 128 1.311096 5 O py Vector 220 Occ=0.000000D+00 E= 8.782772D+00 MO Center= -6.1D-02, -8.5D-01, -8.4D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.028640 1 C s 6 5.519790 1 C s 97 3.416659 4 C s 18 -3.084547 1 C dxx 23 -3.087820 1 C dzz 21 -3.055175 1 C dyy 27 -3.020596 1 C dyy 24 -2.969769 1 C dxx 29 -2.903250 1 C dzz 72 -2.103291 3 N s Vector 221 Occ=0.000000D+00 E= 8.872632D+00 MO Center= -1.3D-01, 1.1D+00, -6.2D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.045676 4 C s 93 5.450173 4 C s 159 -3.802585 6 N s 114 -3.203532 4 C dyy 188 3.195929 7 N s 108 -3.058283 4 C dyy 110 -3.021219 4 C dzz 105 -2.994445 4 C dxx 116 -2.846585 4 C dzz 111 -2.815950 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273115D+01 MO Center= 1.1D+00, -1.1D-01, 1.5D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.018425 7 N s 155 -6.014072 6 N s 188 -5.032018 7 N s 180 4.779649 7 N s 159 4.418701 6 N s 151 -3.927096 6 N s 14 2.760173 1 C s 101 -2.485344 4 C s 192 -2.440018 7 N dxx 197 -2.449369 7 N dzz Vector 223 Occ=0.000000D+00 E= 1.280099D+01 MO Center= -8.8D-01, 2.9D-02, 1.6D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.720699 3 N s 64 6.455377 3 N s 81 -3.269146 3 N dzz 79 -3.228360 3 N dyy 76 -3.203379 3 N dxx 82 -2.988390 3 N dxx 85 -2.919033 3 N dyy 87 -2.807284 3 N dzz 72 -1.948781 3 N s 60 -1.882943 3 N s Vector 224 Occ=0.000000D+00 E= 1.287283D+01 MO Center= 1.2D+00, 7.7D-02, 1.5D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.209363 6 N s 155 4.987806 6 N s 180 4.733223 7 N s 184 4.064256 7 N s 166 -2.517734 6 N dyy 168 -2.475327 6 N dzz 163 -2.436153 6 N dxx 195 -2.193640 7 N dyy 172 -2.146194 6 N dyy 197 -2.118812 7 N dzz Vector 225 Occ=0.000000D+00 E= 1.766844D+01 MO Center= -4.8D-01, -1.8D+00, -7.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.297748 2 O s 39 6.138330 2 O s 50 -3.165020 2 O dyy 47 -3.148097 2 O dxx 52 -3.157589 2 O dzz 53 -2.647013 2 O dxx 56 -2.645240 2 O dyy 58 -2.637997 2 O dzz 122 2.513444 5 O s 43 -2.356419 2 O s Vector 226 Occ=0.000000D+00 E= 1.777908D+01 MO Center= -4.9D-01, 1.9D+00, -3.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.963631 5 O s 122 7.059724 5 O s 137 -3.169746 5 O dyy 134 -3.151388 5 O dxx 139 -3.157081 5 O dzz 39 -2.834469 2 O s 99 -2.810272 4 C py 140 -2.792808 5 O dxx 145 -2.789456 5 O dzz 143 -2.653779 5 O dyy Vector 227 Occ=0.000000D+00 E= 3.576859D+01 MO Center= -1.1D-01, 8.4D-01, -3.7D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.509087 4 C s 93 4.756586 4 C s 159 -4.534491 6 N s 89 -4.223043 4 C s 188 3.945221 7 N s 10 -3.697215 1 C s 111 -3.155293 4 C dxx 114 -3.142457 4 C dyy 116 -3.123498 4 C dzz 110 -2.664811 4 C dzz Vector 228 Occ=0.000000D+00 E= 3.582108D+01 MO Center= -6.6D-02, -6.9D-01, -7.3D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.945219 1 C s 97 5.657219 4 C s 6 4.869769 1 C s 2 -4.231702 1 C s 29 -3.143773 1 C dzz 27 -2.990693 1 C dyy 24 -2.945957 1 C dxx 23 -2.669481 1 C dzz 72 -2.591748 3 N s 18 -2.567872 1 C dxx Vector 229 Occ=0.000000D+00 E= 5.022142D+01 MO Center= 8.1D-01, -2.7D-01, 1.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.630248 7 N s 180 4.142227 7 N s 188 -3.599479 7 N s 176 -3.426060 7 N s 68 3.222606 3 N s 155 3.052313 6 N s 151 2.676387 6 N s 147 -2.133382 6 N s 201 -2.110529 7 N dyy 203 -2.054114 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.119801D+01 MO Center= 8.6D-01, 3.4D-02, 1.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.138333 7 N s 155 6.970940 6 N s 188 5.659304 7 N s 159 -4.859649 6 N s 68 4.068618 3 N s 147 -3.079268 6 N s 101 3.048884 4 C s 151 2.962679 6 N s 180 -2.918080 7 N s 14 -2.810569 1 C s Vector 231 Occ=0.000000D+00 E= 5.128151D+01 MO Center= -2.7D-01, 2.3D-01, 1.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.956311 3 N s 155 -4.590078 6 N s 64 4.052338 3 N s 60 -3.747643 3 N s 159 3.275750 6 N s 82 -2.782822 3 N dxx 72 -2.734671 3 N s 151 -2.734151 6 N s 85 -2.616389 3 N dyy 147 2.489551 6 N s Vector 232 Occ=0.000000D+00 E= 6.704036D+01 MO Center= -4.9D-01, 1.4D-01, -5.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.347714 5 O s 39 4.025834 2 O s 122 3.711100 5 O s 35 3.662137 2 O s 118 -3.149428 5 O s 31 -2.987702 2 O s 117 1.971516 5 O s 30 1.868489 2 O s 145 -1.852794 5 O dzz 43 -1.842533 2 O s Vector 233 Occ=0.000000D+00 E= 6.737249D+01 MO Center= -4.9D-01, -1.1D-01, -5.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.146696 5 O s 39 -5.357298 2 O s 35 -3.724249 2 O s 122 3.383395 5 O s 31 3.174097 2 O s 118 -3.001695 5 O s 184 2.637426 7 N s 99 -2.470685 4 C py 155 -2.280811 6 N s 30 -1.977065 2 O s center of mass -------------- x = 0.01541836 y = 0.02235087 z = -0.01683072 moments of inertia (a.u.) ------------------ 804.225084443441 -9.801107504069 -3.172730640243 -9.801107504069 237.244540140378 -1.254283839781 -3.172730640243 -1.254283839781 1038.745379605497 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.784250 -0.235301 -0.235301 -0.313648 1 0 1 0 -0.924403 -0.470222 -0.470222 0.016041 1 0 0 1 0.280319 0.404360 0.404360 -0.528400 2 2 0 0 -23.718690 -78.892338 -78.892338 134.065987 2 1 1 0 7.989719 -3.216053 -3.216053 14.421825 2 1 0 1 -0.686658 -0.888476 -0.888476 1.090294 2 0 2 0 -36.459441 -225.572755 -225.572755 414.686069 2 0 1 1 -1.837050 -0.152504 -0.152504 -1.532043 2 0 0 2 -29.567827 -15.378286 -15.378286 1.188745 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.109917 -1.978096 -0.016688 0.000269 -0.003445 -0.001024 2 O -0.921682 -4.369814 -0.137188 -0.000114 0.000028 0.001350 3 N -1.713809 0.071602 0.021481 0.000188 0.002361 0.000275 4 C -0.229458 2.264430 -0.008972 -0.001934 0.000965 0.000333 5 O -0.919586 4.434575 -0.058555 0.000943 -0.001506 -0.000247 6 N 2.154463 1.270441 0.027500 0.001584 -0.000560 0.000168 7 N 2.221801 -1.338660 0.028406 -0.000676 0.001332 -0.000477 8 H -2.360604 -4.611062 0.943645 -0.000016 0.000037 -0.000672 9 H -3.580828 0.084783 -0.321259 0.000012 -0.000021 0.000080 10 H 3.756986 2.282544 0.027414 -0.000256 0.000808 0.000214 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 13.94 | ---------------------------------------- | WALL | 0.01 | 13.95 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 4 -392.70079900 -5.0D-05 0.00172 0.00046 0.01842 0.06321 433.3 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33808 -0.00005 2 Stretch 1 3 1.37741 0.00155 3 Stretch 1 7 1.27967 0.00036 4 Stretch 2 8 0.96085 -0.00039 5 Stretch 3 4 1.40134 -0.00055 6 Stretch 3 9 1.00452 -0.00003 7 Stretch 4 5 1.20535 -0.00172 8 Stretch 4 6 1.36692 0.00061 9 Stretch 6 7 1.38114 0.00015 10 Stretch 6 10 1.00299 0.00022 11 Bend 1 2 8 110.59237 0.00014 12 Bend 1 3 4 107.84888 0.00018 13 Bend 1 3 9 127.50766 -0.00011 14 Bend 1 7 6 103.85418 0.00042 15 Bend 2 1 3 123.21043 0.00035 16 Bend 2 1 7 124.09370 0.00055 17 Bend 3 1 7 112.68405 -0.00090 18 Bend 3 4 5 128.26884 0.00009 19 Bend 3 4 6 101.44915 0.00035 20 Bend 4 3 9 122.92023 -0.00005 21 Bend 4 6 7 114.11014 -0.00005 22 Bend 4 6 10 125.08676 -0.00038 23 Bend 5 4 6 130.28190 -0.00044 24 Bend 7 6 10 120.79679 0.00043 25 Torsion 1 3 4 5 177.83608 -0.00004 26 Torsion 1 3 4 6 -2.05394 -0.00004 27 Torsion 1 7 6 4 0.22800 -0.00006 28 Torsion 1 7 6 10 -178.90341 -0.00004 29 Torsion 2 1 3 4 -176.32236 -0.00016 30 Torsion 2 1 3 9 -11.10621 -0.00011 31 Torsion 2 1 7 6 177.14073 0.00021 32 Torsion 3 1 2 8 -41.66869 0.00031 33 Torsion 3 1 7 6 -1.64164 0.00006 34 Torsion 3 4 6 7 1.17650 0.00008 35 Torsion 3 4 6 10 -179.73530 0.00007 36 Torsion 4 3 1 7 2.47244 -0.00001 37 Torsion 5 4 3 9 11.79006 -0.00008 38 Torsion 5 4 6 7 -178.71031 0.00008 39 Torsion 5 4 6 10 0.37788 0.00007 40 Torsion 6 4 3 9 -168.09996 -0.00008 41 Torsion 7 1 2 8 139.67410 0.00016 42 Torsion 7 1 3 9 167.68859 0.00004 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 434.6 Time prior to 1st pass: 434.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.6999256531 -6.95D+02 3.26D-04 6.36D-03 441.5 d= 0,ls=0.0,diis 2 -392.7008209309 -8.95D-04 7.55D-05 1.74D-04 448.3 d= 0,ls=0.0,diis 3 -392.7008576015 -3.67D-05 1.90D-05 3.18D-05 455.3 d= 0,ls=0.0,diis 4 -392.7008604846 -2.88D-06 9.97D-06 1.11D-05 462.0 d= 0,ls=0.0,diis 5 -392.7008617124 -1.23D-06 2.95D-06 5.89D-07 468.8 d= 0,ls=0.0,diis 6 -392.7008617782 -6.58D-08 1.26D-06 1.06D-07 475.8 Total DFT energy = -392.700861778206 One electron energy = -1133.754982665350 Coulomb energy = 488.530438007191 Exchange-Corr. energy = -49.818639356240 Nuclear repulsion energy = 302.342322236193 Numeric. integr. density = 51.999999599180 Total iterative time = 41.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970095D+01 MO Center= -5.0D-01, -2.3D+00, -9.2D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553966 2 O s 31 0.464503 2 O s Vector 2 Occ=2.000000D+00 E=-1.960461D+01 MO Center= -4.8D-01, 2.4D+00, -3.0D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553953 5 O s 118 0.464625 5 O s 126 0.029074 5 O s Vector 3 Occ=2.000000D+00 E=-1.482534D+01 MO Center= 1.1D+00, 6.7D-01, 2.1D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560353 6 N s 147 0.458805 6 N s 155 0.039066 6 N s Vector 4 Occ=2.000000D+00 E=-1.482205D+01 MO Center= -9.1D-01, 4.2D-02, 5.1D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560343 3 N s 60 0.458807 3 N s 68 0.038228 3 N s Vector 5 Occ=2.000000D+00 E=-1.479514D+01 MO Center= 1.2D+00, -7.1D-01, 1.2D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560362 7 N s 176 0.458777 7 N s 184 0.041361 7 N s 188 -0.030807 7 N s Vector 6 Occ=2.000000D+00 E=-1.069363D+01 MO Center= -6.5D-02, -1.0D+00, -2.0D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566478 1 C s 2 0.453240 1 C s 10 0.067609 1 C s 6 0.028044 1 C s Vector 7 Occ=2.000000D+00 E=-1.069243D+01 MO Center= -1.2D-01, 1.2D+00, -2.7D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566486 4 C s 89 0.453285 4 C s 97 0.068761 4 C s 93 0.026681 4 C s Vector 8 Occ=2.000000D+00 E=-1.256470D+00 MO Center= -2.5D-01, -1.3D+00, 7.4D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.387438 2 O s 39 0.239367 2 O s 6 0.209519 1 C s 64 0.163615 3 N s 180 0.150337 7 N s 151 0.142584 6 N s 31 -0.132517 2 O s 93 0.105404 4 C s 10 0.094425 1 C s 2 -0.087516 1 C s Vector 9 Occ=2.000000D+00 E=-1.210328D+00 MO Center= -9.4D-02, 2.7D-03, 8.9D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.295181 2 O s 122 -0.225021 5 O s 151 -0.222862 6 N s 39 0.215657 2 O s 93 -0.203594 4 C s 126 -0.173433 5 O s 64 -0.148888 3 N s 180 -0.123596 7 N s 31 -0.101090 2 O s 97 -0.095676 4 C s Vector 10 Occ=2.000000D+00 E=-1.150442D+00 MO Center= -3.5D-02, 1.1D+00, -9.9D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.393870 5 O s 126 0.262250 5 O s 180 -0.203290 7 N s 151 -0.168233 6 N s 118 -0.135598 5 O s 35 0.125631 2 O s 93 0.114911 4 C s 95 0.109482 4 C py 91 0.093129 4 C py 6 -0.087607 1 C s Vector 11 Occ=2.000000D+00 E=-1.047383D+00 MO Center= -2.7D-01, 8.5D-02, -1.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.425306 3 N s 151 -0.228091 6 N s 68 0.177902 3 N s 180 -0.171707 7 N s 60 -0.145892 3 N s 155 -0.124721 6 N s 59 -0.093989 3 N s 184 -0.085694 7 N s 147 0.080657 6 N s 122 -0.079765 5 O s Vector 12 Occ=2.000000D+00 E=-9.442356D-01 MO Center= 6.2D-01, -1.3D-02, 9.1D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.301815 6 N s 180 -0.290790 7 N s 6 -0.221652 1 C s 155 0.148178 6 N s 122 -0.137005 5 O s 93 0.134066 4 C s 184 -0.125831 7 N s 147 -0.101936 6 N s 176 0.097687 7 N s 181 0.097245 7 N px Vector 13 Occ=2.000000D+00 E=-7.666646D-01 MO Center= 1.2D-01, 3.5D-01, -1.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.270565 4 C s 152 -0.199487 6 N px 65 0.167474 3 N px 215 -0.147463 9 H s 148 -0.136720 6 N px 225 -0.134101 10 H s 61 0.116795 3 N px 64 -0.112594 3 N s 214 -0.106339 9 H s 68 -0.104111 3 N s Vector 14 Occ=2.000000D+00 E=-7.509275D-01 MO Center= -2.0D-01, -9.3D-01, 1.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.271176 1 C s 37 0.178281 2 O py 180 -0.170370 7 N s 66 -0.139415 3 N py 153 0.136154 6 N py 36 0.126565 2 O px 33 0.120481 2 O py 205 -0.120504 8 H s 41 0.116817 2 O py 94 0.106265 4 C px Vector 15 Occ=2.000000D+00 E=-6.970621D-01 MO Center= -5.3D-01, -6.5D-01, -7.0D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.203533 3 N py 8 -0.181844 1 C py 36 0.168183 2 O px 93 0.136114 4 C s 62 0.134066 3 N py 65 -0.126728 3 N px 4 -0.120675 1 C py 70 0.117004 3 N py 7 0.116373 1 C px 205 -0.114332 8 H s Vector 16 Occ=2.000000D+00 E=-6.189477D-01 MO Center= 7.5D-02, -3.9D-01, 8.5D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.181681 6 N py 182 -0.160809 7 N py 65 -0.142904 3 N px 7 0.137636 1 C px 38 0.136549 2 O pz 149 0.118993 6 N py 94 0.117967 4 C px 215 0.115110 9 H s 181 -0.112981 7 N px 178 -0.107084 7 N py Vector 17 Occ=2.000000D+00 E=-6.022506D-01 MO Center= 5.2D-02, 1.9D-01, 1.9D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.173025 6 N px 94 -0.148993 4 C px 65 0.135244 3 N px 215 -0.134780 9 H s 67 0.130531 3 N pz 225 0.125867 10 H s 9 0.123569 1 C pz 148 0.116400 6 N px 38 0.099806 2 O pz 90 -0.099574 4 C px Vector 18 Occ=2.000000D+00 E=-5.835084D-01 MO Center= 3.9D-01, -2.1D-02, -1.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.162711 6 N px 225 0.162438 10 H s 37 -0.135184 2 O py 153 0.133384 6 N py 65 0.122338 3 N px 8 0.117346 1 C py 148 0.109915 6 N px 224 0.108387 10 H s 96 -0.104801 4 C pz 182 -0.104356 7 N py Vector 19 Occ=2.000000D+00 E=-5.435975D-01 MO Center= -3.3D-01, 1.2D-01, -5.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.222562 5 O s 124 0.206319 5 O py 39 0.188520 2 O s 93 -0.174025 4 C s 122 0.172860 5 O s 37 -0.171081 2 O py 38 -0.144894 2 O pz 120 0.145349 5 O py 41 -0.137186 2 O py 35 0.134870 2 O s Vector 20 Occ=2.000000D+00 E=-5.251550D-01 MO Center= -4.0D-01, 6.6D-01, -9.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 0.218661 5 O py 126 0.217927 5 O s 38 0.196102 2 O pz 122 0.174154 5 O s 95 -0.169528 4 C py 42 0.154709 2 O pz 120 0.155219 5 O py 128 0.141132 5 O py 34 0.132441 2 O pz 39 -0.124722 2 O s Vector 21 Occ=2.000000D+00 E=-4.789100D-01 MO Center= -3.1D-01, -1.1D+00, -1.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.275145 2 O px 40 0.233165 2 O px 32 0.185686 2 O px 37 -0.165656 2 O py 41 -0.158743 2 O py 125 -0.115927 5 O pz 33 -0.112596 2 O py 96 -0.109108 4 C pz 9 0.107534 1 C pz 38 0.107385 2 O pz Vector 22 Occ=2.000000D+00 E=-4.334995D-01 MO Center= 2.1D-01, 2.8D-01, -1.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.226850 5 O pz 183 -0.213557 7 N pz 129 0.192524 5 O pz 187 -0.173764 7 N pz 154 -0.170330 6 N pz 121 0.151856 5 O pz 38 0.148753 2 O pz 158 -0.142803 6 N pz 179 -0.137954 7 N pz 42 0.130401 2 O pz Vector 23 Occ=2.000000D+00 E=-4.241037D-01 MO Center= 8.7D-01, -1.5D-01, -6.5D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.268562 7 N px 180 0.252968 7 N s 185 0.228768 7 N px 184 0.214487 7 N s 177 0.188147 7 N px 123 0.145227 5 O px 182 -0.141810 7 N py 6 -0.137141 1 C s 151 -0.126739 6 N s 127 0.123772 5 O px Vector 24 Occ=2.000000D+00 E=-3.996459D-01 MO Center= -3.4D-01, 2.2D-02, 1.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.317674 3 N pz 71 0.289990 3 N pz 63 0.205142 3 N pz 154 -0.193528 6 N pz 158 -0.175914 6 N pz 38 -0.139102 2 O pz 150 -0.124171 6 N pz 42 -0.119714 2 O pz 125 -0.117551 5 O pz 129 -0.101470 5 O pz Vector 25 Occ=2.000000D+00 E=-3.567663D-01 MO Center= -1.3D-01, 1.4D+00, -1.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.349757 5 O px 127 0.318184 5 O px 119 0.237063 5 O px 184 -0.177299 7 N s 66 0.137822 3 N py 112 0.132641 4 C dxy 159 -0.132347 6 N s 181 -0.114654 7 N px 182 0.102754 7 N py 152 0.100770 6 N px Vector 26 Occ=2.000000D+00 E=-2.950351D-01 MO Center= 3.5D-01, 3.3D-01, 1.6D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 -0.244605 6 N pz 154 -0.237289 6 N pz 125 0.222417 5 O pz 183 0.220181 7 N pz 187 0.214146 7 N pz 129 0.206445 5 O pz 9 0.182107 1 C pz 13 0.164765 1 C pz 150 -0.154674 6 N pz 121 0.149367 5 O pz Vector 27 Occ=0.000000D+00 E=-2.402704D-02 MO Center= -2.2D+00, -1.9D+00, 6.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.433962 8 H s 188 -1.268955 7 N s 217 1.084722 9 H s 101 -0.756981 4 C s 16 0.751192 1 C py 15 0.510912 1 C px 206 0.349875 8 H s 72 -0.325308 3 N s 103 0.289963 4 C py 161 -0.280614 6 N py Vector 28 Occ=0.000000D+00 E= 6.386540D-03 MO Center= 1.0D+00, 6.9D-01, -5.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.927074 10 H s 188 -1.396559 7 N s 207 -1.208710 8 H s 217 1.050348 9 H s 14 0.986450 1 C s 160 -0.979525 6 N px 72 -0.957109 3 N s 161 -0.807767 6 N py 226 0.691719 10 H s 101 -0.551266 4 C s Vector 29 Occ=0.000000D+00 E= 1.336053D-02 MO Center= -6.9D-01, -6.7D-02, 6.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.635076 9 H s 227 -1.688287 10 H s 14 -1.622853 1 C s 73 1.544299 3 N px 188 1.409278 7 N s 160 1.208434 6 N px 207 -1.116497 8 H s 216 0.807509 9 H s 10 -0.751698 1 C s 102 0.714779 4 C px Vector 30 Occ=0.000000D+00 E= 3.932988D-02 MO Center= -4.1D-01, -5.2D-01, 1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.294583 1 C s 16 2.229863 1 C py 17 1.428552 1 C pz 72 -1.296545 3 N s 159 1.024275 6 N s 101 -0.995092 4 C s 103 0.997712 4 C py 73 -0.976510 3 N px 97 0.966006 4 C s 104 0.920583 4 C pz Vector 31 Occ=0.000000D+00 E= 4.513385D-02 MO Center= 2.0D-01, -4.9D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.507577 1 C s 101 4.827009 4 C s 72 -2.979111 3 N s 188 -2.131379 7 N s 159 -2.083261 6 N s 10 1.849775 1 C s 227 -1.474220 10 H s 97 1.279262 4 C s 207 -1.223179 8 H s 130 -1.191926 5 O s Vector 32 Occ=0.000000D+00 E= 5.911490D-02 MO Center= 5.6D-01, 2.5D-01, -4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -2.133732 1 C py 15 2.086385 1 C px 103 -1.913527 4 C py 130 1.902195 5 O s 14 -1.598600 1 C s 72 1.515928 3 N s 217 1.423728 9 H s 188 -1.362947 7 N s 101 -1.285607 4 C s 97 -1.150629 4 C s Vector 33 Occ=0.000000D+00 E= 6.383437D-02 MO Center= 3.6D-01, -5.2D-01, 1.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.104663 1 C px 188 -1.479288 7 N s 101 -1.415349 4 C s 72 1.179534 3 N s 102 -0.980306 4 C px 217 0.968688 9 H s 14 -0.957800 1 C s 130 0.801657 5 O s 103 -0.758427 4 C py 190 0.695150 7 N py Vector 34 Occ=0.000000D+00 E= 6.590501D-02 MO Center= -1.1D+00, -2.8D-01, 1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.126813 3 N s 15 4.032389 1 C px 14 -3.971222 1 C s 130 -2.387259 5 O s 103 2.125688 4 C py 207 2.012409 8 H s 102 -1.741190 4 C px 73 1.270607 3 N px 43 1.263583 2 O s 190 1.266156 7 N py Vector 35 Occ=0.000000D+00 E= 7.962590D-02 MO Center= -2.5D-01, 2.7D-01, -2.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.639474 1 C py 14 1.846761 1 C s 104 -1.816245 4 C pz 101 -1.807126 4 C s 72 -1.675813 3 N s 17 1.622011 1 C pz 43 1.512593 2 O s 188 -1.381331 7 N s 207 0.915488 8 H s 102 -0.690087 4 C px Vector 36 Occ=0.000000D+00 E= 8.321822D-02 MO Center= -1.9D-01, 8.4D-01, 2.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.363318 4 C s 159 -2.924867 6 N s 188 2.284926 7 N s 16 -2.052766 1 C py 102 1.871346 4 C px 14 -1.702646 1 C s 104 1.438530 4 C pz 15 -1.334189 1 C px 206 -0.739056 8 H s 103 -0.721634 4 C py Vector 37 Occ=0.000000D+00 E= 9.341952D-02 MO Center= -5.3D-01, -6.0D-01, 4.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.505737 1 C s 101 -5.699289 4 C s 159 4.857633 6 N s 103 3.703467 4 C py 207 -3.502678 8 H s 43 -3.106211 2 O s 16 -2.881344 1 C py 72 2.587311 3 N s 160 -2.537656 6 N px 188 -2.461035 7 N s Vector 38 Occ=0.000000D+00 E= 1.042091D-01 MO Center= -4.5D-01, 8.8D-01, 2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 7.175909 4 C px 159 -6.910716 6 N s 72 5.421933 3 N s 217 3.917773 9 H s 14 -3.135482 1 C s 15 3.095449 1 C px 227 -2.765835 10 H s 101 2.268587 4 C s 43 1.680111 2 O s 188 -1.369363 7 N s Vector 39 Occ=0.000000D+00 E= 1.150592D-01 MO Center= 3.6D-01, -5.6D-02, -3.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.637008 4 C s 14 -18.437476 1 C s 188 18.043537 7 N s 159 -14.856376 6 N s 16 -10.433664 1 C py 103 -8.652932 4 C py 161 4.467595 6 N py 190 4.089937 7 N py 189 -2.298908 7 N px 160 2.185337 6 N px Vector 40 Occ=0.000000D+00 E= 1.283772D-01 MO Center= -6.7D-01, -2.8D-01, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.535843 4 C s 14 -5.690516 1 C s 73 -4.430622 3 N px 97 2.342335 4 C s 15 2.116100 1 C px 74 -2.113160 3 N py 10 1.956589 1 C s 103 -1.788490 4 C py 217 -1.787471 9 H s 216 -1.537256 9 H s Vector 41 Occ=0.000000D+00 E= 1.409357D-01 MO Center= -2.5D-01, 8.7D-03, 5.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.221524 7 N s 159 7.162297 6 N s 161 -4.037097 6 N py 73 -3.237741 3 N px 101 3.216002 4 C s 190 -2.637186 7 N py 217 -2.615257 9 H s 10 2.264392 1 C s 14 -1.802660 1 C s 160 -1.745828 6 N px Vector 42 Occ=0.000000D+00 E= 1.440078D-01 MO Center= -2.0D-01, 3.6D-01, -7.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.043437 1 C s 101 -10.935624 4 C s 16 4.985771 1 C py 103 4.048902 4 C py 161 2.743469 6 N py 74 2.646163 3 N py 217 -2.596477 9 H s 73 -1.733396 3 N px 227 -1.613741 10 H s 68 -1.560217 3 N s Vector 43 Occ=0.000000D+00 E= 1.515114D-01 MO Center= 1.5D+00, 8.3D-01, 1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 6.215407 6 N px 73 4.265293 3 N px 72 4.148449 3 N s 227 -4.108426 10 H s 101 2.633052 4 C s 188 -2.576340 7 N s 226 -2.513246 10 H s 217 2.313849 9 H s 97 2.256241 4 C s 14 -2.183065 1 C s Vector 44 Occ=0.000000D+00 E= 1.734902D-01 MO Center= -2.6D-01, -7.3D-01, -8.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.081951 4 C s 188 -6.257811 7 N s 159 4.551577 6 N s 15 -3.488839 1 C px 161 -3.199259 6 N py 72 -2.810834 3 N s 190 -2.612710 7 N py 16 -2.558402 1 C py 206 -2.354119 8 H s 189 1.823799 7 N px Vector 45 Occ=0.000000D+00 E= 1.888736D-01 MO Center= 5.3D-01, -4.0D-01, -2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.070598 4 C s 189 2.412677 7 N px 160 -2.161657 6 N px 103 -2.104693 4 C py 159 -2.109819 6 N s 206 2.060261 8 H s 43 -1.998237 2 O s 97 -1.531299 4 C s 72 -1.487989 3 N s 16 -1.372062 1 C py Vector 46 Occ=0.000000D+00 E= 1.935239D-01 MO Center= 6.8D-02, -7.0D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -4.806821 4 C s 10 4.762271 1 C s 14 4.003374 1 C s 74 3.220392 3 N py 97 -2.859788 4 C s 15 -2.482103 1 C px 102 2.203761 4 C px 159 2.118181 6 N s 189 1.746602 7 N px 207 -1.749823 8 H s Vector 47 Occ=0.000000D+00 E= 1.995020D-01 MO Center= 4.5D-01, 8.5D-02, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -5.287576 4 C s 72 5.165027 3 N s 101 -3.817484 4 C s 159 3.086830 6 N s 73 2.347361 3 N px 189 2.124155 7 N px 188 -1.836071 7 N s 75 -1.554404 3 N pz 160 -1.535608 6 N px 14 -1.461273 1 C s Vector 48 Occ=0.000000D+00 E= 2.088196D-01 MO Center= -4.2D-01, -4.7D-01, 6.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.498615 3 N s 101 -8.854046 4 C s 159 7.012120 6 N s 14 -4.636614 1 C s 10 -3.881524 1 C s 97 -2.897874 4 C s 216 -2.429521 9 H s 207 2.277884 8 H s 15 2.181522 1 C px 16 2.097515 1 C py Vector 49 Occ=0.000000D+00 E= 2.238112D-01 MO Center= 4.0D-01, -1.6D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.725796 1 C px 102 -3.700430 4 C px 159 3.653404 6 N s 72 -3.456874 3 N s 74 -3.277426 3 N py 161 3.274945 6 N py 73 -2.236900 3 N px 191 2.127151 7 N pz 16 1.601133 1 C py 188 1.575435 7 N s Vector 50 Occ=0.000000D+00 E= 2.298682D-01 MO Center= 3.8D-01, -6.6D-01, 8.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.449501 1 C s 16 5.135236 1 C py 190 -4.270030 7 N py 74 3.743160 3 N py 101 -3.715268 4 C s 72 -3.515476 3 N s 160 2.453032 6 N px 10 2.425908 1 C s 159 2.275443 6 N s 15 -2.081050 1 C px Vector 51 Occ=0.000000D+00 E= 2.467427D-01 MO Center= 6.1D-02, -6.2D-01, -4.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.831522 6 N s 190 -3.404682 7 N py 72 -3.139402 3 N s 15 -2.990525 1 C px 97 -2.666868 4 C s 188 -2.571004 7 N s 73 2.464518 3 N px 216 2.432071 9 H s 17 2.337587 1 C pz 226 -1.929330 10 H s Vector 52 Occ=0.000000D+00 E= 2.490833D-01 MO Center= -1.7D-01, -1.3D+00, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.539565 1 C s 16 5.077665 1 C py 159 -5.085078 6 N s 10 4.639627 1 C s 161 3.491113 6 N py 97 3.393550 4 C s 101 -3.172016 4 C s 73 -3.074899 3 N px 15 2.845440 1 C px 45 -2.607965 2 O py Vector 53 Occ=0.000000D+00 E= 2.644857D-01 MO Center= -1.1D-01, 3.0D-01, 4.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 14.181288 6 N s 73 -6.179666 3 N px 188 -6.105683 7 N s 14 5.632662 1 C s 216 -4.863228 9 H s 226 -4.862101 10 H s 97 3.597626 4 C s 10 3.563243 1 C s 72 -2.771870 3 N s 190 -2.770256 7 N py Vector 54 Occ=0.000000D+00 E= 2.656554D-01 MO Center= 2.9D-01, -1.3D+00, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.484873 6 N s 72 -5.707080 3 N s 206 -5.434859 8 H s 43 4.909343 2 O s 190 -3.686015 7 N py 216 3.162201 9 H s 46 2.994650 2 O pz 73 2.800258 3 N px 44 -2.779399 2 O px 15 -2.204302 1 C px Vector 55 Occ=0.000000D+00 E= 2.737703D-01 MO Center= 4.0D-02, -5.0D-01, -9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.340863 6 N s 190 -5.435127 7 N py 188 -5.301086 7 N s 43 -4.357926 2 O s 161 -3.937690 6 N py 72 3.312600 3 N s 14 -3.286995 1 C s 97 2.538021 4 C s 216 -2.514728 9 H s 45 -2.495437 2 O py Vector 56 Occ=0.000000D+00 E= 2.856548D-01 MO Center= -2.6D-01, -3.0D-01, -4.7D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.246436 4 C s 159 -10.941003 6 N s 188 10.077074 7 N s 14 -8.278873 1 C s 72 -6.779732 3 N s 74 -3.280097 3 N py 43 3.191218 2 O s 160 2.917195 6 N px 97 2.834823 4 C s 103 -2.504398 4 C py Vector 57 Occ=0.000000D+00 E= 2.911627D-01 MO Center= -1.5D-01, 2.3D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -19.564743 7 N s 159 18.634078 6 N s 72 -9.742792 3 N s 14 9.338778 1 C s 190 -7.653194 7 N py 101 -6.610127 4 C s 161 -5.076859 6 N py 16 4.857072 1 C py 10 4.148158 1 C s 216 4.039947 9 H s Vector 58 Occ=0.000000D+00 E= 2.958765D-01 MO Center= 5.2D-01, 1.8D-01, -3.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.999138 7 N s 161 10.927218 6 N py 159 -8.319372 6 N s 190 6.756508 7 N py 102 -5.404277 4 C px 226 -3.884231 10 H s 72 -3.787575 3 N s 73 3.799062 3 N px 216 3.395945 9 H s 74 -2.524545 3 N py Vector 59 Occ=0.000000D+00 E= 3.191841D-01 MO Center= -4.1D-01, 1.6D+00, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.930029 6 N s 14 4.800093 1 C s 101 -4.083161 4 C s 188 -3.708108 7 N s 43 -3.063166 2 O s 104 -2.882385 4 C pz 133 2.455910 5 O pz 17 2.415053 1 C pz 103 2.345558 4 C py 161 -1.873198 6 N py Vector 60 Occ=0.000000D+00 E= 3.259057D-01 MO Center= 3.0D-01, 4.8D-01, -3.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.423809 3 N s 14 -8.073403 1 C s 101 7.818604 4 C s 160 6.489992 6 N px 73 6.414909 3 N px 159 -6.332227 6 N s 161 4.431645 6 N py 226 -4.277473 10 H s 155 3.636981 6 N s 103 -3.400854 4 C py Vector 61 Occ=0.000000D+00 E= 3.392819D-01 MO Center= -6.3D-02, 1.5D+00, 1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 14.943445 6 N s 188 -12.299198 7 N s 190 -5.541013 7 N py 161 -4.811734 6 N py 160 4.436546 6 N px 102 -3.337142 4 C px 131 3.014091 5 O px 14 -2.970957 1 C s 226 -2.477094 10 H s 189 -2.359122 7 N px Vector 62 Occ=0.000000D+00 E= 3.420731D-01 MO Center= 4.0D-02, 1.0D+00, -3.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 31.249938 6 N s 188 -27.864017 7 N s 14 17.973796 1 C s 101 -16.553150 4 C s 103 8.997449 4 C py 190 -7.448839 7 N py 161 -6.718425 6 N py 97 -5.642843 4 C s 10 5.571055 1 C s 16 4.923358 1 C py Vector 63 Occ=0.000000D+00 E= 3.524784D-01 MO Center= 2.6D-01, 3.5D-02, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 25.096110 7 N s 159 -21.367822 6 N s 101 21.198749 4 C s 14 -18.012064 1 C s 16 -12.656945 1 C py 103 -9.138194 4 C py 190 8.667080 7 N py 160 -6.619706 6 N px 130 -5.518237 5 O s 226 4.835802 10 H s Vector 64 Occ=0.000000D+00 E= 3.741141D-01 MO Center= -4.4D-02, -6.5D-01, -6.0D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -8.931864 4 C s 43 8.466119 2 O s 188 -5.409845 7 N s 14 4.693683 1 C s 72 4.517975 3 N s 97 -4.032206 4 C s 16 3.895681 1 C py 103 3.299430 4 C py 10 -3.167430 1 C s 189 3.125477 7 N px Vector 65 Occ=0.000000D+00 E= 3.832057D-01 MO Center= 3.5D-01, -1.6D-01, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.073597 6 N s 188 -11.082494 7 N s 160 -9.351414 6 N px 43 8.930481 2 O s 72 -6.696529 3 N s 73 -4.945478 3 N px 226 4.618483 10 H s 10 4.378230 1 C s 189 4.281293 7 N px 161 -3.474200 6 N py Vector 66 Occ=0.000000D+00 E= 3.976806D-01 MO Center= -2.1D-01, 1.2D+00, -6.7D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -9.989143 7 N s 130 9.732879 5 O s 97 -5.923783 4 C s 161 -5.027213 6 N py 74 -4.809300 3 N py 159 3.930821 6 N s 132 -3.422916 5 O py 101 -3.232191 4 C s 226 2.823725 10 H s 15 2.233180 1 C px Vector 67 Occ=0.000000D+00 E= 4.641440D-01 MO Center= -4.4D-01, -3.0D-02, -1.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 5.089116 9 H s 72 -3.388142 3 N s 101 3.401676 4 C s 130 -3.367877 5 O s 226 3.011478 10 H s 15 -2.942897 1 C px 12 -2.850760 1 C py 73 2.602340 3 N px 188 2.585577 7 N s 69 2.541906 3 N px Vector 68 Occ=0.000000D+00 E= 5.057476D-01 MO Center= 1.6D-02, 4.8D-01, 3.6D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.194219 6 N s 188 -14.749470 7 N s 97 -12.759356 4 C s 10 9.487474 1 C s 101 -7.605745 4 C s 190 -6.540178 7 N py 14 5.731029 1 C s 130 5.282945 5 O s 161 -4.537035 6 N py 226 -4.480300 10 H s Vector 69 Occ=0.000000D+00 E= 5.227649D-01 MO Center= -9.3D-01, -1.7D+00, 3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.891039 6 N s 101 -6.225249 4 C s 14 5.385379 1 C s 188 -5.395016 7 N s 206 -4.894059 8 H s 73 -3.172055 3 N px 216 -3.150249 9 H s 16 2.899405 1 C py 190 -2.818397 7 N py 97 -2.401522 4 C s Vector 70 Occ=0.000000D+00 E= 5.305852D-01 MO Center= -3.8D-02, -2.4D-01, 6.8D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.214949 4 C s 159 -4.572525 6 N s 11 3.462438 1 C px 101 2.485474 4 C s 43 2.410831 2 O s 184 -2.138236 7 N s 10 -1.985647 1 C s 74 -1.788990 3 N py 72 1.603936 3 N s 190 1.609121 7 N py Vector 71 Occ=0.000000D+00 E= 5.500819D-01 MO Center= -9.9D-02, -5.2D-01, 6.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 21.306644 1 C s 97 11.349032 4 C s 72 -9.963745 3 N s 14 7.888240 1 C s 188 -7.833777 7 N s 6 -5.437407 1 C s 43 -3.700848 2 O s 101 3.686889 4 C s 68 -3.486348 3 N s 184 -3.460326 7 N s Vector 72 Occ=0.000000D+00 E= 5.746080D-01 MO Center= -3.1D-01, -6.7D-02, 2.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.558997 1 C s 97 4.308720 4 C s 73 -3.312772 3 N px 184 -2.707858 7 N s 12 2.306475 1 C py 226 -2.208411 10 H s 11 2.105532 1 C px 15 1.965107 1 C px 101 1.936879 4 C s 74 -1.728475 3 N py Vector 73 Occ=0.000000D+00 E= 5.947631D-01 MO Center= -3.1D-01, -7.6D-01, -1.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.610296 1 C s 72 -5.234087 3 N s 97 4.592679 4 C s 14 4.324997 1 C s 68 -3.877236 3 N s 11 -3.148340 1 C px 99 -2.770243 4 C py 184 2.770721 7 N s 98 2.541489 4 C px 155 -2.516811 6 N s Vector 74 Occ=0.000000D+00 E= 6.080950D-01 MO Center= 6.7D-01, -1.3D-02, -3.9D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.843817 7 N s 72 7.540288 3 N s 14 -7.399326 1 C s 97 7.330333 4 C s 101 6.547788 4 C s 159 -6.371730 6 N s 68 5.713074 3 N s 226 -5.017254 10 H s 16 -4.817826 1 C py 130 -4.290116 5 O s Vector 75 Occ=0.000000D+00 E= 6.269171D-01 MO Center= 8.4D-03, -2.9D-01, -2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.182302 4 C s 159 -11.314187 6 N s 188 9.321096 7 N s 99 -7.838952 4 C py 72 -7.175420 3 N s 10 -5.969700 1 C s 155 -5.538874 6 N s 68 -5.506270 3 N s 93 -3.889747 4 C s 160 3.820946 6 N px Vector 76 Occ=0.000000D+00 E= 6.440396D-01 MO Center= -1.1D-01, 7.2D-01, -2.5D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.657001 6 N s 226 -5.265397 10 H s 216 4.797902 9 H s 73 4.328550 3 N px 102 -4.021891 4 C px 161 3.810648 6 N py 72 -3.311365 3 N s 101 -3.005393 4 C s 98 -2.494503 4 C px 10 -2.031141 1 C s Vector 77 Occ=0.000000D+00 E= 6.655248D-01 MO Center= -1.5D-01, 7.4D-01, 2.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.495991 4 C s 159 -5.849157 6 N s 216 -5.023665 9 H s 72 4.748761 3 N s 68 4.013748 3 N s 73 -3.868487 3 N px 102 3.829616 4 C px 43 -3.419860 2 O s 161 -3.332516 6 N py 226 2.974700 10 H s Vector 78 Occ=0.000000D+00 E= 6.716450D-01 MO Center= 3.8D-01, 7.1D-02, -1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.680804 4 C s 11 -4.379489 1 C px 188 4.154651 7 N s 101 3.928575 4 C s 130 -3.774284 5 O s 72 -3.589650 3 N s 99 3.275060 4 C py 68 3.125281 3 N s 43 -2.881460 2 O s 93 -2.839334 4 C s Vector 79 Occ=0.000000D+00 E= 6.940157D-01 MO Center= -7.1D-01, -6.1D-01, -9.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.080609 3 N s 10 -8.553987 1 C s 14 -7.839932 1 C s 184 -4.755559 7 N s 155 -3.948189 6 N s 98 3.561881 4 C px 6 3.257425 1 C s 73 2.543356 3 N px 97 -2.261121 4 C s 159 -2.217515 6 N s Vector 80 Occ=0.000000D+00 E= 7.145938D-01 MO Center= 2.0D-02, 2.9D-01, -3.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.378020 1 C py 97 -4.799383 4 C s 98 2.956327 4 C px 160 2.937155 6 N px 101 2.830043 4 C s 70 2.737845 3 N py 130 2.649466 5 O s 39 2.588596 2 O s 43 2.528501 2 O s 159 -2.223294 6 N s Vector 81 Occ=0.000000D+00 E= 7.209429D-01 MO Center= -7.7D-02, 3.3D-01, 2.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.924801 4 C s 188 3.902965 7 N s 101 3.579012 4 C s 98 -3.250617 4 C px 68 -3.020304 3 N s 73 -2.978541 3 N px 72 -2.928948 3 N s 14 -2.540822 1 C s 155 2.328623 6 N s 216 -2.238788 9 H s Vector 82 Occ=0.000000D+00 E= 7.304276D-01 MO Center= -2.9D-01, -3.3D-01, 2.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -8.030188 4 C s 14 7.533230 1 C s 72 6.093596 3 N s 97 -6.078586 4 C s 188 -5.382923 7 N s 68 4.848121 3 N s 12 -3.501177 1 C py 98 3.318421 4 C px 103 2.890886 4 C py 73 2.660648 3 N px Vector 83 Occ=0.000000D+00 E= 7.435570D-01 MO Center= -2.0D-01, 1.7D-01, 3.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.343690 4 C s 99 4.970464 4 C py 155 4.280987 6 N s 130 -4.250167 5 O s 159 -3.463341 6 N s 14 -2.959945 1 C s 97 2.640587 4 C s 10 2.466961 1 C s 39 2.420295 2 O s 184 2.137336 7 N s Vector 84 Occ=0.000000D+00 E= 7.645767D-01 MO Center= 1.0D-01, 4.1D-01, 1.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.550913 6 N s 101 -4.366448 4 C s 43 -3.806287 2 O s 68 -3.553557 3 N s 14 3.478583 1 C s 99 -2.917824 4 C py 72 -2.434298 3 N s 12 -2.157221 1 C py 11 -1.939566 1 C px 102 -1.907919 4 C px Vector 85 Occ=0.000000D+00 E= 7.803731D-01 MO Center= -2.0D-01, -2.6D-01, -8.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.199829 2 O s 101 4.462861 4 C s 14 -4.220905 1 C s 12 4.168791 1 C py 159 -2.641587 6 N s 184 -2.618113 7 N s 99 2.391238 4 C py 155 2.082235 6 N s 70 1.649671 3 N py 10 -1.623744 1 C s Vector 86 Occ=0.000000D+00 E= 7.924779D-01 MO Center= 8.3D-01, -2.3D-01, 1.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.392698 6 N s 155 -6.520043 6 N s 97 -4.767182 4 C s 68 -4.078767 3 N s 161 -3.955022 6 N py 160 -3.794177 6 N px 101 -3.639408 4 C s 226 3.293113 10 H s 11 -2.831122 1 C px 15 -2.746259 1 C px Vector 87 Occ=0.000000D+00 E= 8.159262D-01 MO Center= 5.3D-02, -9.0D-02, 2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.183491 3 N s 72 -6.802581 3 N s 97 -6.126491 4 C s 159 5.484549 6 N s 160 -5.351807 6 N px 226 4.443916 10 H s 161 -3.265153 6 N py 64 -3.218752 3 N s 73 -2.938196 3 N px 10 -2.834009 1 C s Vector 88 Occ=0.000000D+00 E= 8.284217D-01 MO Center= -4.9D-02, 2.2D-01, -5.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.408512 7 N s 155 7.650114 6 N s 68 -7.403717 3 N s 72 6.636644 3 N s 73 4.899000 3 N px 10 -4.664399 1 C s 160 4.472553 6 N px 188 -4.152469 7 N s 216 3.142887 9 H s 226 -3.071927 10 H s Vector 89 Occ=0.000000D+00 E= 8.374541D-01 MO Center= 1.5D-01, 9.1D-02, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.666387 1 C s 68 -7.792966 3 N s 97 7.150407 4 C s 155 -4.130325 6 N s 159 4.092871 6 N s 184 -4.098255 7 N s 14 3.361621 1 C s 12 3.073510 1 C py 73 -3.047606 3 N px 130 -2.702306 5 O s Vector 90 Occ=0.000000D+00 E= 8.503982D-01 MO Center= 1.1D+00, -5.9D-01, 2.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.748872 7 N s 159 17.937307 6 N s 14 8.268802 1 C s 101 -8.170052 4 C s 97 -7.520200 4 C s 160 -5.157454 6 N px 161 -5.019390 6 N py 10 3.838978 1 C s 226 2.983533 10 H s 68 2.939160 3 N s Vector 91 Occ=0.000000D+00 E= 8.667455D-01 MO Center= 8.2D-01, -1.8D-01, -1.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.740450 7 N s 159 -9.033832 6 N s 101 5.325272 4 C s 14 -4.391899 1 C s 184 -2.737301 7 N s 97 2.701868 4 C s 16 -2.347309 1 C py 43 -2.300877 2 O s 68 2.297697 3 N s 99 -1.954637 4 C py Vector 92 Occ=0.000000D+00 E= 8.901796D-01 MO Center= 3.2D-01, -2.8D-01, 4.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -11.036478 6 N s 155 10.945127 6 N s 184 -7.637274 7 N s 188 7.623152 7 N s 97 -6.657159 4 C s 14 -5.481492 1 C s 101 5.369613 4 C s 186 -4.107440 7 N py 190 4.012261 7 N py 130 3.176451 5 O s Vector 93 Occ=0.000000D+00 E= 9.222586D-01 MO Center= 1.3D-01, -5.4D-01, -1.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.655922 7 N s 159 -10.499043 6 N s 184 -9.933781 7 N s 155 8.297582 6 N s 101 6.436218 4 C s 14 -4.937738 1 C s 10 4.738542 1 C s 190 4.509776 7 N py 72 -4.322429 3 N s 161 3.585530 6 N py Vector 94 Occ=0.000000D+00 E= 9.385772D-01 MO Center= 1.4D-01, -1.2D-01, 1.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.197761 7 N s 10 -7.720901 1 C s 68 6.191451 3 N s 11 -5.911015 1 C px 155 -5.380747 6 N s 185 -5.193935 7 N px 188 4.638771 7 N s 98 3.674183 4 C px 159 -3.453340 6 N s 99 2.679129 4 C py Vector 95 Occ=0.000000D+00 E= 9.573056D-01 MO Center= 6.7D-01, -1.2D-01, 1.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -11.771286 7 N s 159 11.599200 6 N s 184 6.019249 7 N s 14 4.548568 1 C s 155 -4.559010 6 N s 190 -4.395145 7 N py 101 -4.036013 4 C s 130 3.810623 5 O s 161 -3.617987 6 N py 12 -3.563352 1 C py Vector 96 Occ=0.000000D+00 E= 9.762539D-01 MO Center= -1.8D-01, -1.2D+00, 3.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.362434 2 O s 10 -5.741361 1 C s 159 -5.446561 6 N s 12 4.390037 1 C py 155 4.236139 6 N s 72 3.376081 3 N s 99 3.066050 4 C py 184 -2.749043 7 N s 157 -2.634850 6 N py 130 -2.574235 5 O s Vector 97 Occ=0.000000D+00 E= 1.011172D+00 MO Center= -8.8D-02, -1.4D-02, -7.1D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.388061 7 N s 184 -5.119674 7 N s 155 4.954703 6 N s 159 -4.291999 6 N s 130 -3.197915 5 O s 99 3.174611 4 C py 68 2.893120 3 N s 101 2.661517 4 C s 14 -2.434826 1 C s 190 2.193120 7 N py Vector 98 Occ=0.000000D+00 E= 1.033629D+00 MO Center= -5.6D-02, 1.4D-01, -5.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.325288 4 C s 155 -6.242667 6 N s 10 5.591563 1 C s 68 -5.475551 3 N s 99 -5.241924 4 C py 69 -5.047892 3 N px 184 -3.661420 7 N s 101 3.029747 4 C s 43 -2.995234 2 O s 98 2.524883 4 C px Vector 99 Occ=0.000000D+00 E= 1.047632D+00 MO Center= -2.7D-01, -1.2D-01, 2.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.725440 4 C s 99 -4.344347 4 C py 39 4.305240 2 O s 126 3.481988 5 O s 68 -2.779295 3 N s 130 2.720470 5 O s 93 -2.704477 4 C s 160 2.699597 6 N px 184 2.378396 7 N s 69 2.307308 3 N px Vector 100 Occ=0.000000D+00 E= 1.074587D+00 MO Center= -3.2D-02, 8.1D-01, 3.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.018521 4 C py 130 -5.972959 5 O s 68 5.273034 3 N s 69 5.295382 3 N px 39 2.809349 2 O s 43 -2.805466 2 O s 128 2.792677 5 O py 126 -2.740024 5 O s 215 2.606431 9 H s 98 -2.231912 4 C px Vector 101 Occ=0.000000D+00 E= 1.094111D+00 MO Center= 9.3D-02, -1.7D-01, -1.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.290300 6 N s 156 -3.739528 6 N px 43 -3.321554 2 O s 184 -2.975029 7 N s 10 2.921864 1 C s 225 2.479771 10 H s 126 1.784107 5 O s 185 1.639513 7 N px 68 1.610847 3 N s 205 1.458548 8 H s Vector 102 Occ=0.000000D+00 E= 1.106961D+00 MO Center= 3.6D-02, -1.7D-01, 9.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.195844 7 N s 97 8.265555 4 C s 155 -7.732680 6 N s 68 -6.171985 3 N s 99 -6.007787 4 C py 11 -5.637610 1 C px 156 4.918163 6 N px 159 -4.324255 6 N s 188 4.177529 7 N s 185 -3.739433 7 N px Vector 103 Occ=0.000000D+00 E= 1.117336D+00 MO Center= -4.3D-01, -1.0D+00, -3.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.342371 7 N s 101 7.139176 4 C s 14 -6.963340 1 C s 43 -6.557959 2 O s 16 -5.953873 1 C py 159 -5.332565 6 N s 68 5.271234 3 N s 97 -5.136609 4 C s 10 -3.907205 1 C s 39 3.585606 2 O s Vector 104 Occ=0.000000D+00 E= 1.150692D+00 MO Center= -3.5D-01, -7.9D-01, 1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.574929 6 N s 101 -4.233937 4 C s 14 4.054909 1 C s 188 -3.336181 7 N s 184 3.049613 7 N s 16 2.790666 1 C py 155 -2.443201 6 N s 103 2.064796 4 C py 11 -1.759026 1 C px 68 1.744388 3 N s Vector 105 Occ=0.000000D+00 E= 1.177333D+00 MO Center= -6.4D-01, 2.1D-01, -2.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.374986 2 O s 184 -5.248769 7 N s 11 3.870977 1 C px 126 3.727786 5 O s 14 2.826624 1 C s 69 -2.581591 3 N px 12 2.512075 1 C py 10 -2.412026 1 C s 101 -1.908847 4 C s 103 1.793570 4 C py Vector 106 Occ=0.000000D+00 E= 1.182669D+00 MO Center= 8.3D-02, -1.2D-01, -2.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.833523 3 N s 97 -7.989667 4 C s 10 -7.306450 1 C s 12 -6.376080 1 C py 156 -4.052283 6 N px 101 -3.752553 4 C s 69 2.842434 3 N px 39 -2.611167 2 O s 159 2.587809 6 N s 130 2.425189 5 O s Vector 107 Occ=0.000000D+00 E= 1.220391D+00 MO Center= -2.1D-01, 1.4D+00, -8.1D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -6.458264 7 N s 10 5.957073 1 C s 97 -5.407192 4 C s 68 4.300566 3 N s 99 2.963791 4 C py 11 2.833119 1 C px 159 2.784822 6 N s 188 -2.059011 7 N s 157 -1.815991 6 N py 155 1.678292 6 N s Vector 108 Occ=0.000000D+00 E= 1.223662D+00 MO Center= -1.7D-01, 1.1D+00, -5.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.687824 7 N s 10 -6.044688 1 C s 12 -3.529355 1 C py 126 3.366963 5 O s 11 -3.251695 1 C px 72 3.061035 3 N s 99 -1.875657 4 C py 159 -1.757059 6 N s 39 -1.730594 2 O s 157 1.606832 6 N py Vector 109 Occ=0.000000D+00 E= 1.241569D+00 MO Center= -1.6D-01, 6.7D-01, 1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.755751 1 C s 188 -6.601760 7 N s 159 4.735839 6 N s 97 -4.627292 4 C s 14 3.600929 1 C s 70 3.371120 3 N py 39 -2.809243 2 O s 126 2.642030 5 O s 184 -2.509681 7 N s 161 -2.301169 6 N py Vector 110 Occ=0.000000D+00 E= 1.277290D+00 MO Center= -2.8D-01, 2.1D-01, -3.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.686515 7 N s 11 7.208037 1 C px 39 4.878471 2 O s 97 -4.511674 4 C s 155 4.415509 6 N s 10 3.646699 1 C s 98 -3.096612 4 C px 12 2.870230 1 C py 70 -2.793149 3 N py 188 -2.556319 7 N s Vector 111 Occ=0.000000D+00 E= 1.292801D+00 MO Center= -2.1D-01, 2.9D-02, -4.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.559835 5 O s 39 -5.909632 2 O s 184 5.827249 7 N s 12 -5.716724 1 C py 159 5.722921 6 N s 97 -5.446550 4 C s 11 -4.848847 1 C px 155 -4.804675 6 N s 10 4.439049 1 C s 188 -4.376039 7 N s Vector 112 Occ=0.000000D+00 E= 1.311710D+00 MO Center= 2.1D-01, -1.1D-01, 1.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.752029 4 C s 12 -6.437692 1 C py 39 -5.731384 2 O s 10 -5.356027 1 C s 159 -5.110002 6 N s 157 -4.879744 6 N py 70 -4.435503 3 N py 184 -4.428733 7 N s 188 4.354252 7 N s 68 2.484660 3 N s Vector 113 Occ=0.000000D+00 E= 1.345060D+00 MO Center= 1.3D-01, -6.0D-01, 9.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.961540 6 N s 10 7.790367 1 C s 184 7.802409 7 N s 188 -6.237627 7 N s 12 -6.008889 1 C py 157 6.017138 6 N py 126 5.407093 5 O s 39 -4.306075 2 O s 97 -4.028618 4 C s 99 -3.808241 4 C py Vector 114 Occ=0.000000D+00 E= 1.366996D+00 MO Center= -5.0D-02, -3.6D-01, 4.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.071020 7 N s 99 -4.272131 4 C py 126 3.914076 5 O s 68 -3.890521 3 N s 157 3.806056 6 N py 155 -3.779996 6 N s 159 3.379235 6 N s 10 3.343648 1 C s 39 -3.035579 2 O s 97 -2.412289 4 C s Vector 115 Occ=0.000000D+00 E= 1.390042D+00 MO Center= -4.2D-01, -5.8D-01, 6.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.084542 1 C s 39 5.148211 2 O s 12 4.792486 1 C py 126 -4.735484 5 O s 99 3.722833 4 C py 70 3.697746 3 N py 68 -2.696547 3 N s 11 -2.624612 1 C px 161 -2.423058 6 N py 69 -2.186135 3 N px Vector 116 Occ=0.000000D+00 E= 1.411972D+00 MO Center= -2.9D-01, 2.0D-01, -6.8D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.421019 4 C s 68 7.947233 3 N s 99 7.962286 4 C py 126 -6.498363 5 O s 159 -5.231700 6 N s 155 5.101455 6 N s 184 -4.614520 7 N s 130 -4.518785 5 O s 101 3.841450 4 C s 72 3.818607 3 N s Vector 117 Occ=0.000000D+00 E= 1.438196D+00 MO Center= -1.5D-01, 3.4D-01, -5.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.722913 4 C s 10 7.643854 1 C s 126 -6.675791 5 O s 99 6.534405 4 C py 155 4.443932 6 N s 226 -4.088429 10 H s 216 3.833738 9 H s 39 3.781064 2 O s 130 -3.780539 5 O s 69 3.408837 3 N px Vector 118 Occ=0.000000D+00 E= 1.465889D+00 MO Center= -1.4D-01, -2.1D-01, 9.9D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.489098 5 O s 155 -7.317121 6 N s 98 6.874667 4 C px 99 -6.544347 4 C py 159 -5.541356 6 N s 156 5.454874 6 N px 10 5.075100 1 C s 97 2.839047 4 C s 6 -2.821967 1 C s 130 2.720262 5 O s Vector 119 Occ=0.000000D+00 E= 1.484133D+00 MO Center= -3.1D-01, -1.6D-01, -2.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.437870 1 C s 126 -5.906158 5 O s 99 5.237073 4 C py 188 -4.156633 7 N s 68 3.302572 3 N s 6 -2.979611 1 C s 159 2.737380 6 N s 24 -2.703456 1 C dxx 216 -2.627600 9 H s 161 -2.254004 6 N py Vector 120 Occ=0.000000D+00 E= 1.518885D+00 MO Center= 2.6D-01, 7.3D-01, 1.2D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.049462 4 C s 126 7.015541 5 O s 184 6.907633 7 N s 99 -4.913081 4 C py 93 -4.364371 4 C s 157 4.158800 6 N py 114 -4.029404 4 C dyy 72 -3.890783 3 N s 155 -3.784071 6 N s 159 -3.744251 6 N s Vector 121 Occ=0.000000D+00 E= 1.546105D+00 MO Center= -1.2D-01, -3.6D-01, 3.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 13.933174 1 C s 97 11.506671 4 C s 68 -8.660565 3 N s 72 -8.085516 3 N s 14 5.233699 1 C s 69 -5.050114 3 N px 24 -4.808175 1 C dxx 6 -4.782092 1 C s 99 -4.742027 4 C py 70 -3.537195 3 N py Vector 122 Occ=0.000000D+00 E= 1.553270D+00 MO Center= 4.6D-03, 7.9D-01, 5.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.310502 4 C s 101 5.460458 4 C s 72 -5.352758 3 N s 70 5.265371 3 N py 93 -4.994762 4 C s 126 4.865250 5 O s 10 4.728029 1 C s 159 -4.715745 6 N s 111 -4.567979 4 C dxx 11 -3.732995 1 C px Vector 123 Occ=0.000000D+00 E= 1.580395D+00 MO Center= -3.6D-02, 2.7D-01, -3.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.276151 4 C s 68 -7.437939 3 N s 99 -7.057803 4 C py 126 6.581027 5 O s 188 6.209775 7 N s 159 -6.012793 6 N s 69 -5.833240 3 N px 101 4.809386 4 C s 93 -4.411590 4 C s 155 -3.928640 6 N s Vector 124 Occ=0.000000D+00 E= 1.607225D+00 MO Center= 2.1D-01, 2.8D-01, 3.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.506459 4 C s 155 -9.591631 6 N s 156 8.216451 6 N px 99 -7.993588 4 C py 159 -6.234800 6 N s 188 6.056971 7 N s 126 5.852068 5 O s 225 -5.028032 10 H s 98 4.942592 4 C px 160 4.290236 6 N px Vector 125 Occ=0.000000D+00 E= 1.650924D+00 MO Center= 2.8D-02, 1.4D-01, 3.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.708765 3 N s 155 -5.460911 6 N s 184 -4.340258 7 N s 69 4.056402 3 N px 156 3.385030 6 N px 215 2.738879 9 H s 11 2.651358 1 C px 64 -2.227018 3 N s 98 2.088786 4 C px 39 2.032789 2 O s Vector 126 Occ=0.000000D+00 E= 1.672126D+00 MO Center= 1.9D-01, 6.8D-02, 2.4D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.182509 7 N s 39 3.031093 2 O s 26 -2.269052 1 C dxz 200 -1.779985 7 N dxz 155 1.593676 6 N s 6 -1.282955 1 C s 11 -1.197221 1 C px 72 -1.193413 3 N s 24 -1.108752 1 C dxx 206 -1.054980 8 H s Vector 127 Occ=0.000000D+00 E= 1.726903D+00 MO Center= 2.3D-01, 6.3D-01, 2.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.839752 3 N s 184 4.386116 7 N s 12 -3.354533 1 C py 155 3.190320 6 N s 39 -2.856332 2 O s 69 2.742025 3 N px 156 -2.720871 6 N px 10 -2.456533 1 C s 11 -1.866444 1 C px 93 -1.835800 4 C s Vector 128 Occ=0.000000D+00 E= 1.736200D+00 MO Center= 7.9D-02, 5.4D-01, -5.1D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.369092 3 N s 69 5.184207 3 N px 12 -4.752402 1 C py 10 -4.212556 1 C s 97 -3.718186 4 C s 72 3.266586 3 N s 99 2.671734 4 C py 184 2.663019 7 N s 215 2.610586 9 H s 156 -2.506283 6 N px Vector 129 Occ=0.000000D+00 E= 1.807558D+00 MO Center= 8.1D-02, -1.7D-01, 9.2D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.925472 3 N s 97 -7.699111 4 C s 184 3.957084 7 N s 10 -2.778534 1 C s 155 2.666553 6 N s 99 2.489180 4 C py 157 2.499393 6 N py 69 2.398270 3 N px 159 2.157925 6 N s 161 -1.903757 6 N py Vector 130 Occ=0.000000D+00 E= 1.849509D+00 MO Center= 3.6D-02, -6.4D-01, -2.7D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.208218 1 C s 155 -2.985627 6 N s 70 2.788639 3 N py 97 2.705577 4 C s 12 2.539406 1 C py 98 2.215432 4 C px 185 1.989741 7 N px 83 1.879253 3 N dxy 101 1.634248 4 C s 184 -1.527145 7 N s Vector 131 Occ=0.000000D+00 E= 1.871500D+00 MO Center= 5.0D-02, -1.1D-01, -2.4D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.671355 7 N s 10 -8.255354 1 C s 159 -5.367819 6 N s 14 -5.001654 1 C s 11 -4.867714 1 C px 101 4.642137 4 C s 188 4.403494 7 N s 185 -4.292841 7 N px 70 3.598865 3 N py 12 -3.360889 1 C py Vector 132 Occ=0.000000D+00 E= 1.932238D+00 MO Center= 4.2D-01, -4.5D-01, 4.0D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 17.034379 7 N s 155 -9.722662 6 N s 186 5.748943 7 N py 157 5.557946 6 N py 68 -5.225604 3 N s 159 5.136258 6 N s 188 -4.926267 7 N s 97 3.838359 4 C s 99 -3.419199 4 C py 10 -3.336484 1 C s Vector 133 Occ=0.000000D+00 E= 1.965947D+00 MO Center= -2.4D-02, 6.9D-01, 3.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.238841 7 N s 39 -2.291453 2 O s 113 -1.941121 4 C dxz 12 -1.753356 1 C py 68 1.604361 3 N s 10 -1.571441 1 C s 86 -1.393098 3 N dyz 173 1.285673 6 N dyz 202 1.180408 7 N dyz 142 1.136155 5 O dxz Vector 134 Occ=0.000000D+00 E= 1.973657D+00 MO Center= 8.6D-02, -4.4D-02, -4.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 15.395673 3 N s 155 6.600738 6 N s 184 6.108267 7 N s 12 -3.673726 1 C py 27 -3.091627 1 C dyy 87 -2.510821 3 N dzz 215 -2.396665 9 H s 114 -2.286853 4 C dyy 159 -2.047076 6 N s 126 2.027703 5 O s Vector 135 Occ=0.000000D+00 E= 2.006601D+00 MO Center= 2.4D-01, -2.5D-01, 1.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.629311 7 N s 11 -4.081973 1 C px 185 -3.972881 7 N px 159 -3.919046 6 N s 68 -3.810757 3 N s 155 -3.340781 6 N s 156 3.248088 6 N px 188 2.887262 7 N s 98 2.639864 4 C px 97 2.144800 4 C s Vector 136 Occ=0.000000D+00 E= 2.027926D+00 MO Center= 4.2D-01, 3.2D-01, 1.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.353414 6 N s 68 -11.523478 3 N s 159 -11.277545 6 N s 184 -6.630498 7 N s 188 6.299119 7 N s 101 4.360203 4 C s 225 -4.227959 10 H s 72 4.109662 3 N s 160 3.990804 6 N px 14 -3.938330 1 C s Vector 137 Occ=0.000000D+00 E= 2.056392D+00 MO Center= -1.8D-01, -9.8D-01, -5.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.941318 7 N s 155 -5.991082 6 N s 11 -4.606055 1 C px 68 -3.881268 3 N s 185 -3.404315 7 N px 97 2.993767 4 C s 188 2.118914 7 N s 156 1.986287 6 N px 98 1.901713 4 C px 28 1.859031 1 C dyz Vector 138 Occ=0.000000D+00 E= 2.145960D+00 MO Center= 2.4D-01, -9.4D-02, -2.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.793428 7 N s 99 3.658514 4 C py 10 -3.621768 1 C s 215 3.614581 9 H s 225 2.817286 10 H s 82 -2.676930 3 N dxx 130 -2.463682 5 O s 201 -2.473662 7 N dyy 11 -2.351530 1 C px 186 -2.314033 7 N py Vector 139 Occ=0.000000D+00 E= 2.148084D+00 MO Center= 2.7D-01, 4.4D-01, 2.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.153612 6 N s 114 5.690685 4 C dyy 188 -5.170628 7 N s 215 4.895676 9 H s 225 4.729278 10 H s 126 -4.155481 5 O s 82 -3.320171 3 N dxx 93 2.851944 4 C s 72 2.823459 3 N s 112 -2.811780 4 C dxy Vector 140 Occ=0.000000D+00 E= 2.197925D+00 MO Center= -3.6D-01, -1.1D+00, -3.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.403932 2 O s 205 -6.287731 8 H s 40 -3.138872 2 O px 68 2.890541 3 N s 42 2.600413 2 O pz 43 -2.465073 2 O s 25 -2.324117 1 C dxy 55 -2.224358 2 O dxz 184 -2.175021 7 N s 211 -1.861330 8 H px Vector 141 Occ=0.000000D+00 E= 2.227365D+00 MO Center= 5.0D-01, -6.9D-01, 1.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.223532 7 N s 188 -11.477653 7 N s 159 6.792145 6 N s 68 -6.638118 3 N s 155 -6.566706 6 N s 101 -4.155156 4 C s 25 3.713596 1 C dxy 14 3.690703 1 C s 72 3.430299 3 N s 198 -3.380887 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.243361D+00 MO Center= -2.4D-01, 5.1D-01, 2.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.596430 2 O s 205 -3.602515 8 H s 115 -2.402113 4 C dyz 144 -1.723636 5 O dyz 40 -1.571568 2 O px 184 -1.539484 7 N s 55 -1.261793 2 O dxz 99 1.203544 4 C py 211 -1.168543 8 H px 10 1.136569 1 C s Vector 143 Occ=0.000000D+00 E= 2.263741D+00 MO Center= 2.4D-01, -2.8D-01, -3.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.969093 7 N s 184 -4.028447 7 N s 12 -3.651778 1 C py 39 -3.629656 2 O s 215 3.299497 9 H s 14 -2.951779 1 C s 155 -2.859877 6 N s 43 -2.741044 2 O s 201 2.258111 7 N dyy 16 -2.027805 1 C py Vector 144 Occ=0.000000D+00 E= 2.280336D+00 MO Center= -2.8D-02, -5.2D-01, -5.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.038540 6 N s 27 2.907928 1 C dyy 159 -2.884616 6 N s 114 -2.779070 4 C dyy 215 2.782114 9 H s 225 -2.687322 10 H s 24 -2.357577 1 C dxx 199 2.141610 7 N dxy 70 -2.101415 3 N py 170 2.038424 6 N dxy Vector 145 Occ=0.000000D+00 E= 2.380266D+00 MO Center= 2.8D-01, 3.7D-01, 3.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.060020 6 N s 188 -5.202228 7 N s 225 -5.042764 10 H s 155 -4.611614 6 N s 72 -4.139820 3 N s 39 -4.036227 2 O s 112 3.830397 4 C dxy 169 3.810840 6 N dxx 215 3.756988 9 H s 151 3.436359 6 N s Vector 146 Occ=0.000000D+00 E= 2.515074D+00 MO Center= -2.0D-01, -1.1D+00, 3.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.577863 2 O s 12 5.203824 1 C py 225 -4.178561 10 H s 41 3.998612 2 O py 27 -2.759911 1 C dyy 6 -2.643629 1 C s 11 2.501344 1 C px 156 2.506899 6 N px 157 2.443736 6 N py 24 -2.187600 1 C dxx Vector 147 Occ=0.000000D+00 E= 2.605328D+00 MO Center= -2.5D-01, -1.0D+00, 8.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.678413 1 C dxy 205 -2.901696 8 H s 159 -2.349517 6 N s 188 2.024580 7 N s 99 -1.979961 4 C py 215 1.683227 9 H s 126 1.654321 5 O s 69 1.633996 3 N px 157 1.567150 6 N py 201 1.568268 7 N dyy Vector 148 Occ=0.000000D+00 E= 2.671636D+00 MO Center= -4.3D-02, 1.4D+00, -1.4D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.942902 4 C dxy 159 -2.804941 6 N s 188 2.547775 7 N s 25 2.363385 1 C dxy 14 -2.292577 1 C s 155 2.209852 6 N s 101 2.019048 4 C s 172 -1.798999 6 N dyy 126 1.607703 5 O s 141 1.523295 5 O dxy Vector 149 Occ=0.000000D+00 E= 2.700232D+00 MO Center= -5.2D-01, 3.4D-01, 2.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.964570 5 O s 99 -5.579880 4 C py 39 -4.970101 2 O s 128 -4.830352 5 O py 12 -4.324205 1 C py 93 -3.455981 4 C s 114 -3.384784 4 C dyy 155 -3.047449 6 N s 41 -3.012112 2 O py 97 -2.835863 4 C s Vector 150 Occ=0.000000D+00 E= 2.744555D+00 MO Center= -5.6D-01, -4.9D-01, 7.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.401288 5 O s 184 6.185351 7 N s 99 -5.010238 4 C py 128 -3.977168 5 O py 39 -3.885379 2 O s 155 -3.531742 6 N s 10 -3.509795 1 C s 93 -3.440730 4 C s 12 -2.564535 1 C py 114 -2.566098 4 C dyy Vector 151 Occ=0.000000D+00 E= 2.899894D+00 MO Center= -7.6D-02, 3.1D-01, -1.9D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.471279 4 C pz 69 1.337141 3 N px 9 1.140986 1 C pz 92 -1.030142 4 C pz 215 1.033429 9 H s 73 0.996137 3 N px 10 -0.946024 1 C s 216 0.895499 9 H s 97 -0.837240 4 C s 5 -0.802602 1 C pz Vector 152 Occ=0.000000D+00 E= 2.936888D+00 MO Center= -1.1D-01, -2.4D-01, -2.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.959862 7 N s 9 -1.490415 1 C pz 11 -1.322692 1 C px 96 1.219275 4 C pz 39 -1.066737 2 O s 5 0.996527 1 C pz 126 0.953740 5 O s 92 -0.805267 4 C pz 70 0.738077 3 N py 10 -0.706472 1 C s Vector 153 Occ=0.000000D+00 E= 3.064969D+00 MO Center= -3.5D-01, 2.6D-01, -1.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.301442 9 H s 225 -4.174177 10 H s 69 3.949489 3 N px 156 3.613209 6 N px 159 -3.615788 6 N s 188 2.877464 7 N s 184 2.574807 7 N s 39 2.341921 2 O s 27 -1.814821 1 C dyy 72 1.791516 3 N s Vector 154 Occ=0.000000D+00 E= 3.174481D+00 MO Center= -1.3D-01, 1.0D-01, -5.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.852109 5 O s 39 5.804686 2 O s 184 -3.701101 7 N s 43 -3.050612 2 O s 130 -2.141201 5 O s 159 2.041187 6 N s 10 1.909171 1 C s 225 1.813011 10 H s 58 -1.608538 2 O dzz 53 -1.580393 2 O dxx Vector 155 Occ=0.000000D+00 E= 3.233531D+00 MO Center= -2.2D-01, 1.6D+00, -2.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.234530 5 O s 184 6.230956 7 N s 99 -5.647542 4 C py 39 -4.988074 2 O s 155 -4.973195 6 N s 157 3.094265 6 N py 145 -2.736428 5 O dzz 143 -2.719494 5 O dyy 156 2.660256 6 N px 140 -2.570888 5 O dxx Vector 156 Occ=0.000000D+00 E= 3.258062D+00 MO Center= -2.7D-01, -8.0D-01, -5.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.148006 2 O s 126 -3.425524 5 O s 12 2.781327 1 C py 159 -2.706500 6 N s 69 -2.475298 3 N px 114 2.414190 4 C dyy 188 2.307293 7 N s 43 -2.184386 2 O s 101 2.158310 4 C s 156 2.073986 6 N px Vector 157 Occ=0.000000D+00 E= 3.286734D+00 MO Center= -4.8D-02, 5.8D-01, -1.9D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.622190 7 N s 10 1.542545 1 C s 107 1.540563 4 C dxz 113 -1.036170 4 C dxz 159 1.014176 6 N s 11 0.967646 1 C px 188 -0.841504 7 N s 20 -0.786379 1 C dxz 156 -0.747116 6 N px 39 -0.731772 2 O s Vector 158 Occ=0.000000D+00 E= 3.321512D+00 MO Center= -1.5D-01, 3.6D-02, 1.7D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.012950 2 O s 184 1.786982 7 N s 68 -1.457628 3 N s 11 -1.349733 1 C px 109 -1.195292 4 C dyz 188 1.141722 7 N s 43 -1.097838 2 O s 22 1.053082 1 C dyz 155 -1.016198 6 N s 215 0.873883 9 H s Vector 159 Occ=0.000000D+00 E= 3.371923D+00 MO Center= -2.1D-01, -6.1D-01, -7.4D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.775162 1 C s 39 2.619019 2 O s 184 -1.579511 7 N s 12 1.532296 1 C py 205 -1.326409 8 H s 20 1.181008 1 C dxz 101 1.173426 4 C s 26 -1.138392 1 C dxz 69 -1.122595 3 N px 215 -1.103402 9 H s Vector 160 Occ=0.000000D+00 E= 3.382230D+00 MO Center= -2.4D-01, -2.4D-03, -9.7D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.596942 4 C s 10 -4.120010 1 C s 184 2.700371 7 N s 99 -2.505156 4 C py 155 -2.237549 6 N s 68 -1.652881 3 N s 39 1.465597 2 O s 159 -1.448265 6 N s 11 -1.436840 1 C px 188 1.427917 7 N s Vector 161 Occ=0.000000D+00 E= 3.396840D+00 MO Center= -1.0D-01, 1.7D-01, -3.2D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.772062 3 N s 97 -4.401986 4 C s 10 -3.341234 1 C s 12 -1.773549 1 C py 69 1.778234 3 N px 156 -1.543748 6 N px 155 1.529039 6 N s 159 1.498291 6 N s 99 1.450406 4 C py 126 1.435685 5 O s Vector 162 Occ=0.000000D+00 E= 3.440609D+00 MO Center= -6.5D-02, 1.2D-01, -2.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.825729 6 N s 184 -4.116146 7 N s 68 3.030539 3 N s 126 -2.555057 5 O s 99 2.499688 4 C py 25 2.481529 1 C dxy 98 -2.370552 4 C px 156 -2.375539 6 N px 97 -2.226677 4 C s 11 2.183441 1 C px Vector 163 Occ=0.000000D+00 E= 3.472975D+00 MO Center= -1.0D-01, 2.1D-01, -4.2D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.212245 6 N s 184 -2.199016 7 N s 126 -1.948243 5 O s 98 -1.611023 4 C px 112 1.481504 4 C dxy 68 -1.468835 3 N s 12 1.413856 1 C py 10 1.310941 1 C s 109 1.188080 4 C dyz 39 1.162867 2 O s Vector 164 Occ=0.000000D+00 E= 3.542034D+00 MO Center= -1.5D-01, 2.2D-01, -8.5D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.808959 3 N s 69 2.538265 3 N px 99 2.237033 4 C py 112 -2.227807 4 C dxy 25 2.043019 1 C dxy 94 1.964784 4 C px 98 1.880045 4 C px 39 1.699375 2 O s 27 -1.636815 1 C dyy 72 1.606152 3 N s Vector 165 Occ=0.000000D+00 E= 3.557204D+00 MO Center= 1.3D-01, -1.2D-02, -7.4D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.241514 1 C s 72 -2.731686 3 N s 69 -2.666213 3 N px 159 2.613753 6 N s 155 -2.518578 6 N s 70 2.394373 3 N py 68 -2.281069 3 N s 215 -2.124259 9 H s 126 1.924879 5 O s 225 1.752292 10 H s Vector 166 Occ=0.000000D+00 E= 3.578409D+00 MO Center= -1.6D-01, 2.3D-01, 8.2D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.380873 4 C s 155 -2.790752 6 N s 70 -2.666347 3 N py 10 -2.457315 1 C s 99 -2.295492 4 C py 215 -2.202970 9 H s 39 -1.940374 2 O s 72 -1.921186 3 N s 126 1.888966 5 O s 188 1.855207 7 N s Vector 167 Occ=0.000000D+00 E= 3.654480D+00 MO Center= 1.2D-01, -7.6D-01, -4.6D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.649670 7 N s 39 -5.080900 2 O s 155 -3.741857 6 N s 159 -3.482699 6 N s 188 3.264156 7 N s 126 3.223842 5 O s 185 -2.787317 7 N px 7 -2.552958 1 C px 41 -2.424957 2 O py 101 2.391522 4 C s Vector 168 Occ=0.000000D+00 E= 3.674651D+00 MO Center= 7.2D-02, 3.6D-01, -1.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -3.190521 5 O s 10 3.102062 1 C s 184 -1.954744 7 N s 188 -1.923009 7 N s 215 -1.806605 9 H s 95 1.661993 4 C py 159 1.622340 6 N s 114 1.428011 4 C dyy 99 1.402383 4 C py 72 -1.363797 3 N s Vector 169 Occ=0.000000D+00 E= 3.694262D+00 MO Center= 3.8D-01, 1.3D-01, -1.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.760469 2 O s 10 -2.317704 1 C s 97 -1.752379 4 C s 68 -1.673565 3 N s 8 1.627201 1 C py 184 -1.529547 7 N s 112 1.486656 4 C dxy 126 1.333532 5 O s 24 1.043963 1 C dxx 95 -1.020240 4 C py Vector 170 Occ=0.000000D+00 E= 3.767678D+00 MO Center= -2.0D-01, -5.9D-03, -4.8D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.690794 4 C s 10 2.282268 1 C s 68 -2.079771 3 N s 126 1.992485 5 O s 99 -1.919622 4 C py 155 -1.920629 6 N s 156 1.809059 6 N px 159 -1.404130 6 N s 225 -1.331102 10 H s 69 -1.101523 3 N px Vector 171 Occ=0.000000D+00 E= 3.798666D+00 MO Center= -9.8D-01, -2.0D+00, 3.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -1.900732 5 O s 12 1.840706 1 C py 159 1.835402 6 N s 10 1.807523 1 C s 188 -1.549676 7 N s 184 -1.539231 7 N s 155 1.383193 6 N s 25 -1.284192 1 C dxy 68 -1.006969 3 N s 39 0.970040 2 O s Vector 172 Occ=0.000000D+00 E= 3.854159D+00 MO Center= -4.5D-01, -1.6D-01, 6.5D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.400132 3 N s 99 3.651976 4 C py 126 -3.204407 5 O s 69 3.060827 3 N px 155 2.957767 6 N s 97 -2.902849 4 C s 10 -2.694796 1 C s 72 2.665282 3 N s 12 -2.343193 1 C py 156 -1.955668 6 N px Vector 173 Occ=0.000000D+00 E= 3.910917D+00 MO Center= 3.2D-01, 6.7D-01, 2.1D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.465058 4 C s 184 2.958177 7 N s 112 -2.153793 4 C dxy 226 -1.977021 10 H s 157 1.885794 6 N py 188 1.884383 7 N s 93 -1.799642 4 C s 111 -1.658133 4 C dxx 160 1.582261 6 N px 70 1.390234 3 N py Vector 174 Occ=0.000000D+00 E= 3.945549D+00 MO Center= 6.1D-01, -4.8D-01, 1.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.687963 7 N s 155 -2.043183 6 N s 68 -1.952337 3 N s 97 1.715425 4 C s 99 -1.706444 4 C py 188 1.632617 7 N s 126 1.597046 5 O s 11 -1.370380 1 C px 159 -1.247175 6 N s 39 -1.152084 2 O s Vector 175 Occ=0.000000D+00 E= 3.982715D+00 MO Center= -2.0D-01, -8.2D-01, 1.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.199820 3 N s 155 2.948293 6 N s 99 2.761483 4 C py 69 2.342119 3 N px 126 -2.346663 5 O s 184 -2.089667 7 N s 97 -1.850833 4 C s 11 1.495255 1 C px 72 1.300891 3 N s 73 1.295280 3 N px Vector 176 Occ=0.000000D+00 E= 4.054708D+00 MO Center= -1.6D-01, 1.0D-01, -2.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.491858 3 N s 39 -1.787764 2 O s 25 1.739655 1 C dxy 69 1.585055 3 N px 216 1.427786 9 H s 12 -1.374449 1 C py 73 1.276990 3 N px 226 -1.218216 10 H s 72 1.166182 3 N s 99 0.949499 4 C py Vector 177 Occ=0.000000D+00 E= 4.078751D+00 MO Center= -4.1D-01, -1.2D-01, -1.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.190962 1 C s 25 1.480726 1 C dxy 39 -1.263886 2 O s 72 -1.218645 3 N s 70 -1.188979 3 N py 97 1.144202 4 C s 215 -1.146374 9 H s 67 -1.012705 3 N pz 69 -0.986849 3 N px 71 0.888046 3 N pz Vector 178 Occ=0.000000D+00 E= 4.102181D+00 MO Center= 8.3D-01, 2.6D-02, 3.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.199831 1 C dxy 39 -1.200581 2 O s 184 1.015881 7 N s 154 -1.000241 6 N pz 157 0.953726 6 N py 158 0.904963 6 N pz 183 0.813637 7 N pz 27 0.773721 1 C dyy 159 0.771072 6 N s 150 0.764516 6 N pz Vector 179 Occ=0.000000D+00 E= 4.139203D+00 MO Center= 1.2D-01, 3.1D-01, -1.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.539071 3 N s 98 -2.634056 4 C px 12 -2.449597 1 C py 155 2.439680 6 N s 157 2.092243 6 N py 156 -2.013092 6 N px 126 -1.993803 5 O s 159 1.998210 6 N s 69 1.957112 3 N px 184 1.914422 7 N s Vector 180 Occ=0.000000D+00 E= 4.187224D+00 MO Center= -8.3D-01, -1.4D+00, 1.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.880920 4 C s 72 -2.425456 3 N s 99 -1.623885 4 C py 184 1.441872 7 N s 70 -1.428677 3 N py 206 -1.393569 8 H s 101 1.363971 4 C s 157 1.354212 6 N py 215 -1.233612 9 H s 225 -1.116973 10 H s Vector 181 Occ=0.000000D+00 E= 4.235561D+00 MO Center= 5.0D-01, -1.1D-01, 6.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.188215 6 N s 68 4.070580 3 N s 156 -2.555870 6 N px 114 -2.383957 4 C dyy 99 2.293359 4 C py 69 2.224810 3 N px 93 -2.011640 4 C s 226 1.997922 10 H s 27 -1.800974 1 C dyy 184 1.780168 7 N s Vector 182 Occ=0.000000D+00 E= 4.243025D+00 MO Center= -9.5D-01, -4.4D-01, 5.6D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.540914 1 C s 99 1.982623 4 C py 70 1.774959 3 N py 126 -1.498876 5 O s 14 1.485200 1 C s 27 1.488509 1 C dyy 83 1.467277 3 N dxy 157 -1.331075 6 N py 24 -1.234696 1 C dxx 184 -1.217817 7 N s Vector 183 Occ=0.000000D+00 E= 4.311192D+00 MO Center= 5.8D-01, 6.5D-01, -1.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.432187 4 C s 68 -4.857464 3 N s 69 -3.383664 3 N px 156 3.343744 6 N px 155 -2.674744 6 N s 99 -2.479918 4 C py 114 2.423199 4 C dyy 10 2.202129 1 C s 112 -2.127494 4 C dxy 12 1.545028 1 C py Vector 184 Occ=0.000000D+00 E= 4.870906D+00 MO Center= 2.5D-01, 3.0D-02, 1.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.723593 7 N s 80 1.276365 3 N dyz 167 1.016524 6 N dyz 11 -0.911593 1 C px 86 -0.869131 3 N dyz 173 -0.842130 6 N dyz 196 0.773830 7 N dyz 202 -0.690109 7 N dyz 185 -0.667850 7 N px 70 0.639868 3 N py Vector 185 Occ=0.000000D+00 E= 4.904723D+00 MO Center= 1.1D+00, -7.7D-02, 2.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.347485 1 C s 10 -1.283822 1 C s 184 -1.229704 7 N s 165 1.194312 6 N dxz 24 1.038825 1 C dxx 194 0.959278 7 N dxz 68 0.898888 3 N s 97 -0.897300 4 C s 171 -0.851577 6 N dxz 196 0.851819 7 N dyz Vector 186 Occ=0.000000D+00 E= 4.912666D+00 MO Center= 9.0D-01, -2.9D-01, 5.1D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.110719 1 C s 184 -3.053259 7 N s 24 2.305896 1 C dxx 27 2.107205 1 C dyy 181 1.832426 7 N px 185 1.819586 7 N px 10 -1.690130 1 C s 198 -1.515859 7 N dxx 43 1.441825 2 O s 7 1.403414 1 C px Vector 187 Occ=0.000000D+00 E= 4.949725D+00 MO Center= 3.0D-01, -2.3D-01, 6.8D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.006155 1 C s 184 -2.383518 7 N s 97 -2.271011 4 C s 155 1.687326 6 N s 93 1.416662 4 C s 66 -1.285962 3 N py 83 -1.212094 3 N dxy 95 -1.159436 4 C py 6 -1.025108 1 C s 196 0.993537 7 N dyz Vector 188 Occ=0.000000D+00 E= 4.960973D+00 MO Center= 8.1D-01, -4.4D-01, 4.1D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.842218 1 C s 97 -1.649169 4 C s 184 -1.466374 7 N s 155 1.406661 6 N s 196 -1.161109 7 N dyz 194 1.125653 7 N dxz 200 -0.833261 7 N dxz 202 0.779846 7 N dyz 6 -0.732228 1 C s 93 0.722433 4 C s Vector 189 Occ=0.000000D+00 E= 5.005216D+00 MO Center= 2.7D-01, 3.8D-01, 2.8D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.374269 4 C s 167 1.249307 6 N dyz 184 1.248253 7 N s 80 -1.117823 3 N dyz 155 -1.106139 6 N s 70 -1.054299 3 N py 68 -1.034778 3 N s 173 -1.038674 6 N dyz 86 1.024183 3 N dyz 99 -0.852726 4 C py Vector 190 Occ=0.000000D+00 E= 5.051779D+00 MO Center= -6.0D-01, -4.9D-02, 7.1D-04, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.840818 7 N s 68 1.903028 3 N s 78 1.603481 3 N dxz 84 -1.491087 3 N dxz 69 1.464290 3 N px 10 -1.274954 1 C s 157 0.910240 6 N py 12 -0.860880 1 C py 27 -0.750889 1 C dyy 186 0.656090 7 N py Vector 191 Occ=0.000000D+00 E= 5.075194D+00 MO Center= 6.3D-01, 5.6D-02, 4.8D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.290556 7 N s 97 1.209090 4 C s 165 -1.167493 6 N dxz 171 1.163276 6 N dxz 194 1.095098 7 N dxz 200 -1.070286 7 N dxz 10 0.996732 1 C s 68 -0.959394 3 N s 26 -0.795384 1 C dxz 80 -0.717935 3 N dyz Vector 192 Occ=0.000000D+00 E= 5.089483D+00 MO Center= 1.3D-01, 4.6D-01, 4.0D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.624432 3 N s 184 2.676677 7 N s 97 -2.320926 4 C s 188 -2.119481 7 N s 157 2.088421 6 N py 159 1.872179 6 N s 186 1.684395 7 N py 126 1.552733 5 O s 10 -1.444112 1 C s 155 -1.360945 6 N s Vector 193 Occ=0.000000D+00 E= 5.111221D+00 MO Center= 1.6D-01, -4.3D-01, -1.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.757534 3 N s 184 2.165932 7 N s 10 -2.135755 1 C s 155 1.975980 6 N s 188 1.767208 7 N s 185 -1.489149 7 N px 97 -1.481207 4 C s 159 -1.476498 6 N s 215 -1.272222 9 H s 25 -1.042324 1 C dxy Vector 194 Occ=0.000000D+00 E= 5.129585D+00 MO Center= -2.4D-01, -3.9D-01, -3.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.651937 3 N s 69 1.646088 3 N px 99 1.509528 4 C py 184 -1.486324 7 N s 215 1.429314 9 H s 64 -1.350828 3 N s 82 -1.286707 3 N dxx 155 -1.236172 6 N s 6 -1.083597 1 C s 98 0.998746 4 C px Vector 195 Occ=0.000000D+00 E= 5.141733D+00 MO Center= 5.2D-01, -1.1D-01, 3.7D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.342925 6 N s 170 -2.049876 6 N dxy 93 -1.525559 4 C s 157 1.532681 6 N py 156 -1.523285 6 N px 126 1.369273 5 O s 14 -1.355732 1 C s 98 -1.313763 4 C px 101 1.231581 4 C s 111 -1.226685 4 C dxx Vector 196 Occ=0.000000D+00 E= 5.206864D+00 MO Center= -4.1D-01, 2.1D+00, -2.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.494319 5 O pz 121 -1.207646 5 O pz 129 -0.874612 5 O pz 10 0.692292 1 C s 133 0.504816 5 O pz 84 -0.492920 3 N dxz 171 0.477377 6 N dxz 104 -0.470169 4 C pz 78 0.426204 3 N dxz 165 -0.374697 6 N dxz Vector 197 Occ=0.000000D+00 E= 5.235581D+00 MO Center= -1.7D-01, 1.3D-01, 1.3D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.871124 7 N s 83 -2.748523 3 N dxy 99 -2.136040 4 C py 126 1.898100 5 O s 170 -1.847077 6 N dxy 77 1.587539 3 N dxy 12 -1.562324 1 C py 157 1.380154 6 N py 43 -1.243873 2 O s 199 -1.248960 7 N dxy Vector 198 Occ=0.000000D+00 E= 5.276693D+00 MO Center= 8.0D-01, -1.5D-01, 1.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.089980 6 N s 184 -5.610410 7 N s 159 -3.070777 6 N s 186 -2.634074 7 N py 12 2.249618 1 C py 188 2.197316 7 N s 39 1.880741 2 O s 199 1.688028 7 N dxy 190 1.442465 7 N py 99 1.408731 4 C py Vector 199 Occ=0.000000D+00 E= 5.306819D+00 MO Center= 1.6D-01, -9.9D-02, 2.8D-05, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.475054 7 N s 155 3.235594 6 N s 126 -1.602506 5 O s 99 1.589732 4 C py 156 -1.327733 6 N px 98 -1.317286 4 C px 159 1.151538 6 N s 186 -1.018293 7 N py 172 -1.011931 6 N dyy 157 -1.005738 6 N py Vector 200 Occ=0.000000D+00 E= 5.322300D+00 MO Center= 4.6D-01, -2.7D-01, -3.7D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.484144 7 N s 101 2.274812 4 C s 11 -2.080077 1 C px 97 1.999444 4 C s 159 -1.953261 6 N s 14 -1.751241 1 C s 93 -1.689781 4 C s 184 1.516779 7 N s 185 -1.459313 7 N px 83 1.360390 3 N dxy Vector 201 Occ=0.000000D+00 E= 5.390120D+00 MO Center= -2.1D-01, 1.0D+00, -1.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.432424 7 N s 10 2.249179 1 C s 159 1.880051 6 N s 14 1.705784 1 C s 11 1.429743 1 C px 70 -1.335505 3 N py 101 -1.308415 4 C s 98 -1.239384 4 C px 97 -1.127577 4 C s 6 -1.100004 1 C s Vector 202 Occ=0.000000D+00 E= 5.591668D+00 MO Center= 9.0D-01, -4.5D-01, 1.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.951321 7 N s 155 -3.419972 6 N s 159 3.136872 6 N s 188 -2.914921 7 N s 25 2.201108 1 C dxy 101 -2.099048 4 C s 97 -2.012480 4 C s 180 -1.959169 7 N s 225 1.549291 10 H s 14 1.536668 1 C s Vector 203 Occ=0.000000D+00 E= 5.728464D+00 MO Center= 2.1D-01, 2.0D-01, 9.4D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.660357 9 H s 72 2.451851 3 N s 112 -2.051545 4 C dxy 152 1.758826 6 N px 10 -1.705911 1 C s 184 1.709635 7 N s 159 -1.649029 6 N s 225 -1.589202 10 H s 69 1.488325 3 N px 65 1.453128 3 N px Vector 204 Occ=0.000000D+00 E= 5.795293D+00 MO Center= -7.2D-03, 1.5D-01, -4.4D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.812849 7 N s 159 -2.378237 6 N s 98 1.798963 4 C px 114 -1.767969 4 C dyy 126 1.594712 5 O s 97 1.563191 4 C s 112 -1.545370 4 C dxy 156 1.550568 6 N px 170 1.525416 6 N dxy 225 -1.497085 10 H s Vector 205 Occ=0.000000D+00 E= 5.830325D+00 MO Center= -6.3D-02, -1.4D+00, 3.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.981628 7 N s 11 -1.311673 1 C px 25 -1.308092 1 C dxy 27 -1.301568 1 C dyy 159 -1.306060 6 N s 205 -1.215516 8 H s 12 -1.091654 1 C py 38 1.057336 2 O pz 101 0.979023 4 C s 36 -0.945988 2 O px Vector 206 Occ=0.000000D+00 E= 5.902484D+00 MO Center= -1.6D-01, -1.3D-01, -1.3D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.536879 6 N s 112 2.230309 4 C dxy 184 -2.047228 7 N s 7 1.514102 1 C px 11 1.505847 1 C px 27 -1.431975 1 C dyy 188 -1.273657 7 N s 25 1.253963 1 C dxy 82 1.254477 3 N dxx 114 -1.253409 4 C dyy Vector 207 Occ=0.000000D+00 E= 5.983619D+00 MO Center= 2.5D-01, 3.8D-01, 2.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.731072 3 N s 225 3.212779 10 H s 155 -2.806552 6 N s 215 -2.774543 9 H s 170 -2.347825 6 N dxy 82 1.726935 3 N dxx 159 1.573453 6 N s 156 -1.564953 6 N px 226 1.511993 10 H s 160 -1.458777 6 N px Vector 208 Occ=0.000000D+00 E= 6.242567D+00 MO Center= -3.0D-01, -1.7D+00, -4.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.271896 3 N s 155 1.979050 6 N s 27 -1.849068 1 C dyy 37 1.568231 2 O py 8 1.509757 1 C py 25 -1.292644 1 C dxy 36 1.226350 2 O px 7 1.109933 1 C px 170 1.092508 6 N dxy 93 -0.946851 4 C s Vector 209 Occ=0.000000D+00 E= 6.601376D+00 MO Center= -3.6D-01, 1.8D+00, -2.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.371968 4 C dyy 95 2.849215 4 C py 124 2.370001 5 O py 112 -2.228008 4 C dxy 93 2.189780 4 C s 126 -1.739562 5 O s 143 -1.676796 5 O dyy 155 -1.528871 6 N s 128 1.483026 5 O py 159 1.269120 6 N s Vector 210 Occ=0.000000D+00 E= 6.843470D+00 MO Center= -4.8D-01, 2.3D+00, -3.0D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.876713 5 O dxz 142 -0.982474 5 O dxz 138 0.574469 5 O dyz 113 0.503852 4 C dxz 144 -0.300872 5 O dyz 86 0.232616 3 N dyz 171 0.169426 6 N dxz 173 -0.168015 6 N dyz 158 -0.148778 6 N pz 115 0.140957 4 C dyz Vector 211 Occ=0.000000D+00 E= 6.904118D+00 MO Center= -4.8D-01, 1.7D+00, -3.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 -1.200870 4 C dyy 112 1.128071 4 C dxy 126 1.005218 5 O s 139 -0.845243 5 O dzz 134 0.832489 5 O dxx 95 -0.819823 4 C py 188 0.820729 7 N s 159 -0.792978 6 N s 99 -0.775606 4 C py 93 -0.657329 4 C s Vector 212 Occ=0.000000D+00 E= 6.924005D+00 MO Center= -4.8D-01, -1.6D+00, -8.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.962803 1 C dxy 47 -0.882751 2 O dxx 52 0.878883 2 O dzz 24 -0.788240 1 C dxx 58 -0.644394 2 O dzz 85 0.603812 3 N dyy 27 0.541716 1 C dyy 48 0.516618 2 O dxy 12 -0.509495 1 C py 53 0.493796 2 O dxx Vector 213 Occ=0.000000D+00 E= 6.987691D+00 MO Center= -5.0D-01, -2.2D+00, -9.3D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.929311 2 O dyz 184 -1.748316 7 N s 57 -1.360096 2 O dyz 11 0.914888 1 C px 68 0.906386 3 N s 39 -0.659248 2 O s 28 -0.626185 1 C dyz 42 -0.598287 2 O pz 27 0.540960 1 C dyy 205 0.492922 8 H s Vector 214 Occ=0.000000D+00 E= 7.086932D+00 MO Center= -4.8D-01, 2.2D+00, -3.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.907155 5 O dyz 144 -1.422248 5 O dyz 115 -0.999721 4 C dyz 136 -0.571197 5 O dxz 129 0.539086 5 O pz 142 0.427468 5 O dxz 113 0.340843 4 C dxz 84 -0.288346 3 N dxz 51 0.278286 2 O dyz 171 0.252944 6 N dxz Vector 215 Occ=0.000000D+00 E= 7.124099D+00 MO Center= -5.0D-01, -2.2D+00, -8.8D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.988563 2 O s 25 -1.857682 1 C dxy 49 1.443943 2 O dxz 205 -1.267241 8 H s 24 -1.057777 1 C dxx 40 -1.038569 2 O px 55 -1.037841 2 O dxz 48 0.997095 2 O dxy 41 0.935921 2 O py 54 -0.845932 2 O dxy Vector 216 Occ=0.000000D+00 E= 7.269569D+00 MO Center= -4.9D-01, -6.2D-01, -6.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.726177 2 O s 126 3.123961 5 O s 27 -1.573378 1 C dyy 114 -1.549212 4 C dyy 128 -1.474185 5 O py 159 -1.387354 6 N s 48 -1.328440 2 O dxy 54 1.314563 2 O dxy 6 -1.240521 1 C s 41 1.217328 2 O py Vector 217 Occ=0.000000D+00 E= 7.307023D+00 MO Center= -4.7D-01, 2.3D+00, -3.0D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.417134 4 C dxy 135 -1.703281 5 O dxy 141 1.631650 5 O dxy 184 -1.071155 7 N s 127 -1.043925 5 O px 159 0.935964 6 N s 114 0.806307 4 C dyy 111 -0.711546 4 C dxx 64 -0.673566 3 N s 151 0.622444 6 N s Vector 218 Occ=0.000000D+00 E= 7.362280D+00 MO Center= -4.9D-01, 3.0D-01, -4.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.802663 5 O s 39 -4.296025 2 O s 99 -2.851852 4 C py 128 -2.415797 5 O py 114 -2.276812 4 C dyy 184 2.280000 7 N s 12 -1.858153 1 C py 159 -1.810896 6 N s 111 -1.701499 4 C dxx 93 -1.569143 4 C s Vector 219 Occ=0.000000D+00 E= 7.424715D+00 MO Center= -5.0D-01, -1.9D+00, -9.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.100356 2 O s 126 -3.108180 5 O s 12 2.622499 1 C py 41 2.318874 2 O py 27 -1.557576 1 C dyy 99 1.464721 4 C py 114 1.424894 4 C dyy 6 -1.392801 1 C s 40 1.314938 2 O px 128 1.296545 5 O py Vector 220 Occ=0.000000D+00 E= 8.782975D+00 MO Center= -6.8D-02, -8.4D-01, -1.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.003890 1 C s 6 5.511210 1 C s 97 3.462793 4 C s 18 -3.080606 1 C dxx 23 -3.083616 1 C dzz 21 -3.050809 1 C dyy 27 -3.014104 1 C dyy 24 -2.971509 1 C dxx 29 -2.898126 1 C dzz 72 -2.107075 3 N s Vector 221 Occ=0.000000D+00 E= 8.872110D+00 MO Center= -1.3D-01, 1.0D+00, -5.3D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.012231 4 C s 93 5.442751 4 C s 159 -3.807709 6 N s 114 -3.203222 4 C dyy 188 3.210376 7 N s 108 -3.054256 4 C dyy 110 -3.017345 4 C dzz 105 -2.990098 4 C dxx 116 -2.841387 4 C dzz 111 -2.810034 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273001D+01 MO Center= 1.1D+00, -1.2D-01, 1.6D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.015604 7 N s 155 -5.982708 6 N s 188 -5.038114 7 N s 180 4.800901 7 N s 159 4.429786 6 N s 151 -3.912935 6 N s 14 2.762899 1 C s 101 -2.487482 4 C s 192 -2.447446 7 N dxx 197 -2.457265 7 N dzz Vector 223 Occ=0.000000D+00 E= 1.280054D+01 MO Center= -8.8D-01, 3.3D-02, 9.7D-03, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.702847 3 N s 64 6.459219 3 N s 81 -3.268622 3 N dzz 79 -3.227896 3 N dyy 76 -3.203017 3 N dxx 82 -2.985479 3 N dxx 85 -2.915931 3 N dyy 87 -2.805061 3 N dzz 72 -1.950870 3 N s 60 -1.882733 3 N s Vector 224 Occ=0.000000D+00 E= 1.287177D+01 MO Center= 1.1D+00, 7.9D-02, 1.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.225461 6 N s 155 4.993811 6 N s 180 4.711115 7 N s 184 4.043744 7 N s 166 -2.524818 6 N dyy 168 -2.482951 6 N dzz 163 -2.443656 6 N dxx 195 -2.183488 7 N dyy 172 -2.152052 6 N dyy 197 -2.108343 7 N dzz Vector 225 Occ=0.000000D+00 E= 1.766997D+01 MO Center= -5.0D-01, -1.8D+00, -9.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.281126 2 O s 39 6.116671 2 O s 47 -3.142265 2 O dxx 50 -3.156681 2 O dyy 52 -3.148149 2 O dzz 53 -2.638932 2 O dxx 56 -2.638830 2 O dyy 58 -2.630475 2 O dzz 122 2.565466 5 O s 43 -2.372269 2 O s Vector 226 Occ=0.000000D+00 E= 1.777875D+01 MO Center= -4.9D-01, 1.9D+00, -3.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.943858 5 O s 122 7.041748 5 O s 137 -3.161909 5 O dyy 134 -3.143413 5 O dxx 139 -3.149150 5 O dzz 39 -2.878128 2 O s 99 -2.808635 4 C py 140 -2.786456 5 O dxx 145 -2.782589 5 O dzz 143 -2.646879 5 O dyy Vector 227 Occ=0.000000D+00 E= 3.576557D+01 MO Center= -1.1D-01, 8.3D-01, -3.7D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.453950 4 C s 93 4.743586 4 C s 159 -4.537119 6 N s 89 -4.210971 4 C s 188 3.966270 7 N s 10 -3.754922 1 C s 111 -3.146767 4 C dxx 114 -3.134588 4 C dyy 116 -3.112358 4 C dzz 110 -2.657203 4 C dzz Vector 228 Occ=0.000000D+00 E= 3.582049D+01 MO Center= -7.3D-02, -6.7D-01, -1.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.906241 1 C s 97 5.723280 4 C s 6 4.856133 1 C s 2 -4.219751 1 C s 29 -3.135091 1 C dzz 27 -2.985301 1 C dyy 24 -2.932339 1 C dxx 23 -2.661726 1 C dzz 72 -2.604206 3 N s 18 -2.560610 1 C dxx Vector 229 Occ=0.000000D+00 E= 5.021798D+01 MO Center= 8.1D-01, -2.7D-01, 1.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.641695 7 N s 180 4.151081 7 N s 188 -3.596765 7 N s 176 -3.433422 7 N s 68 3.207428 3 N s 155 3.038651 6 N s 151 2.678013 6 N s 147 -2.133301 6 N s 201 -2.114213 7 N dyy 203 -2.058066 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.119414D+01 MO Center= 8.6D-01, 3.3D-02, 1.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.115320 7 N s 155 6.955260 6 N s 188 5.653130 7 N s 159 -4.879987 6 N s 68 4.055678 3 N s 147 -3.079683 6 N s 101 3.056322 4 C s 151 2.967853 6 N s 180 -2.912065 7 N s 14 -2.807085 1 C s Vector 231 Occ=0.000000D+00 E= 5.127608D+01 MO Center= -2.7D-01, 2.3D-01, 1.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.952619 3 N s 155 -4.571112 6 N s 64 4.057078 3 N s 60 -3.749622 3 N s 159 3.262626 6 N s 82 -2.780140 3 N dxx 72 -2.726711 3 N s 151 -2.732905 6 N s 85 -2.615761 3 N dyy 147 2.488361 6 N s Vector 232 Occ=0.000000D+00 E= 6.704030D+01 MO Center= -4.9D-01, 1.9D-01, -6.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.397830 5 O s 39 3.980778 2 O s 122 3.741408 5 O s 35 3.629236 2 O s 118 -3.175664 5 O s 31 -2.959666 2 O s 117 1.987937 5 O s 140 -1.864441 5 O dxx 145 -1.868639 5 O dzz 30 1.850979 2 O s Vector 233 Occ=0.000000D+00 E= 6.737317D+01 MO Center= -4.9D-01, -1.5D-01, -6.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.093904 5 O s 39 -5.394193 2 O s 35 -3.757056 2 O s 122 3.350616 5 O s 31 3.200514 2 O s 118 -2.973646 5 O s 184 2.615857 7 N s 99 -2.459674 4 C py 155 -2.252438 6 N s 30 -1.993523 2 O s center of mass -------------- x = 0.00834437 y = 0.02494271 z = -0.02436398 moments of inertia (a.u.) ------------------ 804.294771622472 -11.537498848086 -4.271383402193 -11.537498848086 237.430167095250 -4.584416929521 -4.271383402193 -4.584416929521 1038.389230308019 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.753549 -0.054782 -0.054782 -0.643986 1 0 1 0 -0.924488 -0.531070 -0.531070 0.137653 1 0 0 1 0.310060 0.595646 0.595646 -0.881231 2 2 0 0 -23.840018 -78.857267 -78.857267 133.874515 2 1 1 0 7.802173 -3.665302 -3.665302 15.132776 2 1 0 1 -0.704664 -1.187642 -1.187642 1.670620 2 0 2 0 -36.444038 -225.544087 -225.544087 414.644136 2 0 1 1 -2.027915 -1.002532 -1.002532 -0.022851 2 0 0 2 -29.478386 -15.453940 -15.453940 1.429494 Line search: step= 1.00 grad=-7.9D-05 hess= 1.6D-05 energy= -392.700862 mode=downhill new step= 2.44 predicted energy= -392.700895 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 5 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.07638913 -1.03992083 -0.03349558 2 O 8.0000 -0.52473308 -2.29912796 -0.11663829 3 N 7.0000 -0.91643999 0.04906120 -0.00328482 4 C 6.0000 -0.12383324 1.20258088 -0.00034420 5 O 8.0000 -0.47512088 2.35597289 -0.02911885 6 N 7.0000 1.13638260 0.66395554 0.03084823 7 N 7.0000 1.16039508 -0.71848464 0.00812309 8 H 1.0000 -1.16747173 -2.46815398 0.57902575 9 H 1.0000 -1.90122048 0.05992575 -0.20192496 10 H 1.0000 1.98743679 1.19443927 0.03445843 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.3111292055 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -1.1698491979 0.3376098453 -1.3374177125 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 479.6 Time prior to 1st pass: 479.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.6989685093 -6.95D+02 4.64D-04 1.32D-02 486.4 d= 0,ls=0.0,diis 2 -392.7008191627 -1.85D-03 1.08D-04 3.48D-04 493.2 d= 0,ls=0.0,diis 3 -392.7008964353 -7.73D-05 2.65D-05 4.07D-05 500.0 d= 0,ls=0.0,diis 4 -392.7009000154 -3.58D-06 1.31D-05 2.52D-05 506.8 d= 0,ls=0.0,diis 5 -392.7009028161 -2.80D-06 4.00D-06 9.05D-07 513.6 d= 0,ls=0.0,diis 6 -392.7009029277 -1.12D-07 1.73D-06 2.08D-07 520.4 Total DFT energy = -392.700902927732 One electron energy = -1133.700728578878 Coulomb energy = 488.506428737776 Exchange-Corr. energy = -49.817732292128 Nuclear repulsion energy = 302.311129205497 Numeric. integr. density = 51.999999108578 Total iterative time = 40.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.969941D+01 MO Center= -5.2D-01, -2.3D+00, -1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553967 2 O s 31 0.464499 2 O s Vector 2 Occ=2.000000D+00 E=-1.960495D+01 MO Center= -4.8D-01, 2.4D+00, -2.9D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553953 5 O s 118 0.464626 5 O s 126 0.029040 5 O s Vector 3 Occ=2.000000D+00 E=-1.482557D+01 MO Center= 1.1D+00, 6.6D-01, 3.1D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560353 6 N s 147 0.458807 6 N s 155 0.038891 6 N s Vector 4 Occ=2.000000D+00 E=-1.482188D+01 MO Center= -9.2D-01, 4.9D-02, -3.3D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560343 3 N s 60 0.458808 3 N s 68 0.038198 3 N s Vector 5 Occ=2.000000D+00 E=-1.479643D+01 MO Center= 1.2D+00, -7.2D-01, 8.1D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560362 7 N s 176 0.458774 7 N s 184 0.041340 7 N s 188 -0.030773 7 N s Vector 6 Occ=2.000000D+00 E=-1.069284D+01 MO Center= -7.7D-02, -1.0D+00, -3.3D-02, r^2= 8.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.563488 1 C s 2 0.450856 1 C s 10 0.066466 1 C s 88 -0.058199 4 C s 89 -0.046591 4 C s 6 0.028030 1 C s 188 -0.025004 7 N s Vector 7 Occ=2.000000D+00 E=-1.069276D+01 MO Center= -1.2D-01, 1.2D+00, -6.9D-04, r^2= 8.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.563501 4 C s 89 0.450893 4 C s 97 0.068799 4 C s 1 0.058213 1 C s 2 0.046540 1 C s 93 0.026550 4 C s Vector 8 Occ=2.000000D+00 E=-1.255696D+00 MO Center= -2.5D-01, -1.2D+00, -9.9D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.382352 2 O s 39 0.235724 2 O s 6 0.210435 1 C s 64 0.166302 3 N s 180 0.153263 7 N s 151 0.145749 6 N s 31 -0.130809 2 O s 93 0.107615 4 C s 10 0.093651 1 C s 2 -0.087796 1 C s Vector 9 Occ=2.000000D+00 E=-1.209739D+00 MO Center= -1.1D-01, -2.2D-02, -2.7D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.300165 2 O s 122 -0.225243 5 O s 39 0.219470 2 O s 151 -0.219955 6 N s 93 -0.202450 4 C s 126 -0.173406 5 O s 64 -0.146397 3 N s 180 -0.120986 7 N s 31 -0.102849 2 O s 97 -0.094303 4 C s Vector 10 Occ=2.000000D+00 E=-1.150427D+00 MO Center= -3.5D-02, 1.1D+00, -1.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.393471 5 O s 126 0.261885 5 O s 180 -0.203544 7 N s 151 -0.168007 6 N s 118 -0.135445 5 O s 35 0.127792 2 O s 93 0.114772 4 C s 95 0.109616 4 C py 91 0.093172 4 C py 6 -0.087302 1 C s Vector 11 Occ=2.000000D+00 E=-1.047601D+00 MO Center= -2.7D-01, 8.7D-02, -2.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.424966 3 N s 151 -0.227385 6 N s 68 0.178310 3 N s 180 -0.173177 7 N s 60 -0.145843 3 N s 155 -0.123730 6 N s 59 -0.093952 3 N s 184 -0.086809 7 N s 122 -0.080397 5 O s 147 0.080351 6 N s Vector 12 Occ=2.000000D+00 E=-9.440920D-01 MO Center= 6.2D-01, -7.7D-03, 8.8D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.303485 6 N s 180 -0.290883 7 N s 6 -0.221293 1 C s 155 0.149313 6 N s 122 -0.136787 5 O s 93 0.134030 4 C s 184 -0.124446 7 N s 147 -0.102485 6 N s 35 0.097214 2 O s 176 0.097609 7 N s Vector 13 Occ=2.000000D+00 E=-7.664739D-01 MO Center= 1.1D-01, 3.5D-01, -1.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.270778 4 C s 152 -0.198726 6 N px 65 0.166510 3 N px 215 -0.146275 9 H s 148 -0.136235 6 N px 225 -0.136032 10 H s 61 0.116112 3 N px 64 -0.111324 3 N s 214 -0.105378 9 H s 68 -0.102114 3 N s Vector 14 Occ=2.000000D+00 E=-7.506764D-01 MO Center= -2.2D-01, -9.1D-01, 8.5D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.275109 1 C s 37 0.178029 2 O py 180 -0.172622 7 N s 66 -0.139834 3 N py 153 0.135991 6 N py 33 0.120373 2 O py 205 -0.118093 8 H s 36 0.116497 2 O px 41 0.115079 2 O py 94 0.109893 4 C px Vector 15 Occ=2.000000D+00 E=-6.951377D-01 MO Center= -5.3D-01, -6.5D-01, -1.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.202286 3 N py 8 -0.183330 1 C py 36 0.163067 2 O px 93 0.138748 4 C s 62 0.133361 3 N py 65 -0.124563 3 N px 4 -0.121476 1 C py 70 0.115386 3 N py 7 0.114774 1 C px 205 -0.114418 8 H s Vector 16 Occ=2.000000D+00 E=-6.206252D-01 MO Center= 9.9D-02, -4.5D-01, 4.6D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.184390 6 N py 182 -0.162569 7 N py 38 0.150041 2 O pz 7 0.134920 1 C px 65 -0.133590 3 N px 149 0.120887 6 N py 181 -0.112091 7 N px 94 0.107982 4 C px 178 -0.108022 7 N py 42 0.107263 2 O pz Vector 17 Occ=2.000000D+00 E=-6.021819D-01 MO Center= 1.5D-02, 2.3D-01, -4.0D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.178341 6 N px 94 -0.158957 4 C px 65 0.144800 3 N px 215 -0.142858 9 H s 67 0.127132 3 N pz 225 0.123716 10 H s 148 0.119669 6 N px 9 0.114566 1 C pz 90 -0.106108 4 C px 156 0.100815 6 N px Vector 18 Occ=2.000000D+00 E=-5.832268D-01 MO Center= 3.7D-01, -2.1D-02, -1.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.161326 6 N px 225 0.160772 10 H s 37 -0.136993 2 O py 153 0.130577 6 N py 65 0.122426 3 N px 8 0.118596 1 C py 96 -0.108442 4 C pz 148 0.108958 6 N px 224 0.106836 10 H s 154 -0.105318 6 N pz Vector 19 Occ=2.000000D+00 E=-5.429502D-01 MO Center= -3.2D-01, 1.1D-01, -6.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.215895 5 O s 124 0.201498 5 O py 39 0.186873 2 O s 93 -0.168492 4 C s 122 0.167578 5 O s 37 -0.166484 2 O py 38 -0.157741 2 O pz 120 0.141968 5 O py 35 0.133413 2 O s 41 -0.133579 2 O py Vector 20 Occ=2.000000D+00 E=-5.260873D-01 MO Center= -4.1D-01, 7.5D-01, -9.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 0.226626 5 O py 126 0.225968 5 O s 38 0.186757 2 O pz 122 0.180362 5 O s 95 -0.173422 4 C py 120 0.160790 5 O py 128 0.146270 5 O py 42 0.145045 2 O pz 34 0.126360 2 O pz 39 -0.125124 2 O s Vector 21 Occ=2.000000D+00 E=-4.731605D-01 MO Center= -3.2D-01, -1.1D+00, -3.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.289327 2 O px 40 0.248655 2 O px 32 0.195072 2 O px 37 -0.165115 2 O py 41 -0.160329 2 O py 125 -0.118920 5 O pz 33 -0.112152 2 O py 96 -0.106669 4 C pz 9 0.106009 1 C pz 159 -0.105431 6 N s Vector 22 Occ=2.000000D+00 E=-4.344442D-01 MO Center= 1.8D-01, 2.4D-01, -2.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.226534 5 O pz 183 -0.210305 7 N pz 129 0.192241 5 O pz 187 -0.171819 7 N pz 154 -0.162567 6 N pz 121 0.151643 5 O pz 38 0.145002 2 O pz 158 -0.135778 6 N pz 179 -0.135846 7 N pz 96 0.131774 4 C pz Vector 23 Occ=2.000000D+00 E=-4.251747D-01 MO Center= 8.6D-01, -1.5D-01, -4.3D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.267802 7 N px 180 0.252863 7 N s 185 0.227303 7 N px 184 0.215765 7 N s 177 0.187702 7 N px 123 0.145569 5 O px 182 -0.143142 7 N py 6 -0.137664 1 C s 151 -0.126492 6 N s 127 0.123936 5 O px Vector 24 Occ=2.000000D+00 E=-4.005394D-01 MO Center= -3.1D-01, 3.3D-02, 7.7D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.316321 3 N pz 71 0.288009 3 N pz 63 0.204231 3 N pz 154 -0.200529 6 N pz 158 -0.182395 6 N pz 38 -0.128192 2 O pz 150 -0.128707 6 N pz 125 -0.111816 5 O pz 42 -0.107294 2 O pz 9 0.097772 1 C pz Vector 25 Occ=2.000000D+00 E=-3.569259D-01 MO Center= -1.3D-01, 1.4D+00, -1.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.350905 5 O px 127 0.319197 5 O px 119 0.237864 5 O px 184 -0.176265 7 N s 66 0.137966 3 N py 112 0.133988 4 C dxy 159 -0.130026 6 N s 181 -0.113142 7 N px 182 0.102663 7 N py 152 0.100665 6 N px Vector 26 Occ=2.000000D+00 E=-2.962238D-01 MO Center= 3.4D-01, 3.5D-01, 1.9D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 -0.244770 6 N pz 154 -0.237400 6 N pz 125 0.224152 5 O pz 183 0.217878 7 N pz 187 0.211818 7 N pz 129 0.207789 5 O pz 9 0.182942 1 C pz 13 0.164877 1 C pz 150 -0.154769 6 N pz 121 0.150532 5 O pz Vector 27 Occ=0.000000D+00 E=-2.318940D-02 MO Center= -2.1D+00, -1.9D+00, 7.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.455429 8 H s 188 -1.315527 7 N s 217 1.058021 9 H s 16 0.800999 1 C py 101 -0.795096 4 C s 15 0.495937 1 C px 72 -0.364316 3 N s 206 0.350433 8 H s 103 0.304061 4 C py 161 -0.290492 6 N py Vector 28 Occ=0.000000D+00 E= 6.186521D-03 MO Center= 8.8D-01, 6.2D-01, -5.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.872601 10 H s 188 -1.318955 7 N s 207 -1.217964 8 H s 217 1.122997 9 H s 160 -0.942369 6 N px 72 -0.906249 3 N s 14 0.897344 1 C s 161 -0.771296 6 N py 226 0.672850 10 H s 101 -0.528444 4 C s Vector 29 Occ=0.000000D+00 E= 1.284300D-02 MO Center= -5.5D-01, 2.9D-02, 5.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.575194 9 H s 227 -1.749197 10 H s 14 -1.679943 1 C s 73 1.533322 3 N px 188 1.495865 7 N s 160 1.233842 6 N px 207 -1.001949 8 H s 216 0.793708 9 H s 10 -0.737460 1 C s 102 0.721381 4 C px Vector 30 Occ=0.000000D+00 E= 3.921340D-02 MO Center= -4.2D-01, -5.5D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.363894 1 C py 14 2.263977 1 C s 17 1.415012 1 C pz 72 -1.311574 3 N s 159 1.197998 6 N s 97 1.036123 4 C s 103 1.041192 4 C py 101 -0.992575 4 C s 73 -0.982204 3 N px 104 0.922761 4 C pz Vector 31 Occ=0.000000D+00 E= 4.540484D-02 MO Center= 1.6D-01, -4.9D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.686118 1 C s 101 4.779820 4 C s 72 -3.014072 3 N s 188 -2.219702 7 N s 159 -2.079677 6 N s 10 1.836015 1 C s 227 -1.477066 10 H s 97 1.288261 4 C s 207 -1.285100 8 H s 130 -1.196372 5 O s Vector 32 Occ=0.000000D+00 E= 5.841687D-02 MO Center= 5.1D-01, 4.3D-02, -3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.951932 1 C py 15 -1.750586 1 C px 103 1.724318 4 C py 130 -1.675231 5 O s 14 1.248076 1 C s 72 -1.244614 3 N s 188 1.222611 7 N s 217 -1.182297 9 H s 190 -0.976988 7 N py 97 0.963240 4 C s Vector 33 Occ=0.000000D+00 E= 6.290848D-02 MO Center= 4.1D-01, -3.0D-01, 1.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.268234 1 C px 188 -1.704040 7 N s 101 -1.658999 4 C s 72 1.250822 3 N s 130 1.231992 5 O s 217 1.187833 9 H s 103 -1.148120 4 C py 14 -1.065937 1 C s 16 -1.037253 1 C py 102 -1.012637 4 C px Vector 34 Occ=0.000000D+00 E= 6.576596D-02 MO Center= -1.1D+00, -2.6D-01, 1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.110637 3 N s 15 4.095948 1 C px 14 -3.933277 1 C s 130 -2.342424 5 O s 103 2.130411 4 C py 207 1.954560 8 H s 102 -1.766414 4 C px 43 1.255700 2 O s 190 1.258489 7 N py 74 -1.224723 3 N py Vector 35 Occ=0.000000D+00 E= 7.913158D-02 MO Center= -2.5D-01, 2.6D-01, -1.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.773254 1 C py 101 -2.069885 4 C s 14 2.028518 1 C s 104 -1.815194 4 C pz 72 -1.779223 3 N s 17 1.586843 1 C pz 43 1.539052 2 O s 188 -1.535231 7 N s 207 0.899860 8 H s 102 -0.733838 4 C px Vector 36 Occ=0.000000D+00 E= 8.278357D-02 MO Center= -1.8D-01, 8.4D-01, 3.8D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.361774 4 C s 159 -3.025802 6 N s 188 2.295788 7 N s 16 -2.144505 1 C py 102 1.840076 4 C px 14 -1.523848 1 C s 104 1.379883 4 C pz 15 -1.327299 1 C px 206 -0.715313 8 H s 74 0.709386 3 N py Vector 37 Occ=0.000000D+00 E= 9.398942D-02 MO Center= -5.1D-01, -5.5D-01, 5.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.165399 1 C s 101 -6.311825 4 C s 159 5.008255 6 N s 103 3.915735 4 C py 207 -3.458605 8 H s 43 -2.964756 2 O s 188 -2.837962 7 N s 72 2.648187 3 N s 16 -2.618189 1 C py 160 -2.528861 6 N px Vector 38 Occ=0.000000D+00 E= 1.042357D-01 MO Center= -4.3D-01, 8.5D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 7.132480 4 C px 159 -6.737046 6 N s 72 5.330475 3 N s 217 3.878143 9 H s 15 3.154825 1 C px 14 -3.132955 1 C s 227 -2.773472 10 H s 101 2.275244 4 C s 43 1.762938 2 O s 188 -1.555064 7 N s Vector 39 Occ=0.000000D+00 E= 1.157362D-01 MO Center= 3.2D-01, -4.1D-02, -4.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.886341 4 C s 14 -18.551163 1 C s 188 17.854531 7 N s 159 -14.841107 6 N s 16 -10.501038 1 C py 103 -8.670699 4 C py 161 4.437166 6 N py 190 4.156979 7 N py 189 -2.273102 7 N px 160 2.192609 6 N px Vector 40 Occ=0.000000D+00 E= 1.292064D-01 MO Center= -6.8D-01, -2.0D-01, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.443608 4 C s 14 -4.687800 1 C s 73 -4.510123 3 N px 97 2.162180 4 C s 10 2.000787 1 C s 74 -1.866905 3 N py 15 1.829264 1 C px 217 -1.807788 9 H s 216 -1.599498 9 H s 103 -1.452574 4 C py Vector 41 Occ=0.000000D+00 E= 1.415760D-01 MO Center= -6.1D-01, 2.4D-02, -4.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.601547 6 N s 188 -7.199046 7 N s 161 -3.974251 6 N py 73 -3.885106 3 N px 217 -3.241642 9 H s 10 2.693456 1 C s 190 -2.529992 7 N py 16 2.205622 1 C py 160 -2.166397 6 N px 72 -2.085892 3 N s Vector 42 Occ=0.000000D+00 E= 1.444480D-01 MO Center= 4.0D-01, 5.4D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.649624 1 C s 101 -10.904658 4 C s 16 4.770220 1 C py 103 3.971836 4 C py 161 3.540572 6 N py 74 2.628406 3 N py 227 -2.135023 10 H s 160 2.020002 6 N px 217 -1.853186 9 H s 97 1.651414 4 C s Vector 43 Occ=0.000000D+00 E= 1.523835D-01 MO Center= 1.3D+00, 6.1D-01, 2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 5.798009 6 N px 101 4.268747 4 C s 72 4.060598 3 N s 14 -3.990625 1 C s 73 3.932374 3 N px 188 -3.887287 7 N s 227 -3.880066 10 H s 190 -2.338314 7 N py 159 2.305650 6 N s 226 -2.289385 10 H s Vector 44 Occ=0.000000D+00 E= 1.712717D-01 MO Center= -3.5D-01, -8.6D-01, -3.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.004841 4 C s 188 -5.252907 7 N s 159 3.948663 6 N s 15 -3.567990 1 C px 72 -3.061975 3 N s 161 -2.490412 6 N py 206 -2.471354 8 H s 16 -2.431171 1 C py 190 -2.149720 7 N py 10 1.854000 1 C s Vector 45 Occ=0.000000D+00 E= 1.893664D-01 MO Center= 6.1D-01, -3.7D-01, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.837609 4 C s 189 2.643475 7 N px 160 -2.220292 6 N px 206 2.007804 8 H s 103 -1.969195 4 C py 43 -1.951605 2 O s 97 -1.919392 4 C s 10 1.802467 1 C s 16 -1.473722 1 C py 188 -1.392387 7 N s Vector 46 Occ=0.000000D+00 E= 1.921096D-01 MO Center= 2.6D-02, -7.3D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.233823 4 C s 10 -4.655041 1 C s 14 -4.234688 1 C s 74 -3.365165 3 N py 97 2.649035 4 C s 15 2.261614 1 C px 102 -2.235812 4 C px 159 -1.853661 6 N s 207 1.640380 8 H s 103 -1.465287 4 C py Vector 47 Occ=0.000000D+00 E= 1.992766D-01 MO Center= 4.4D-01, 1.3D-01, -4.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -5.223251 4 C s 72 4.874994 3 N s 101 -3.655662 4 C s 159 2.944466 6 N s 73 2.434461 3 N px 189 2.076397 7 N px 188 -1.858504 7 N s 162 -1.571582 6 N pz 75 -1.549676 3 N pz 160 -1.491635 6 N px Vector 48 Occ=0.000000D+00 E= 2.089861D-01 MO Center= -3.9D-01, -3.9D-01, 6.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.656965 3 N s 101 -9.614748 4 C s 159 7.298300 6 N s 14 -4.116990 1 C s 10 -3.623442 1 C s 97 -3.034170 4 C s 216 -2.487742 9 H s 16 2.272156 1 C py 103 2.185433 4 C py 207 2.183972 8 H s Vector 49 Occ=0.000000D+00 E= 2.258011D-01 MO Center= 2.1D-01, -8.3D-02, 4.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.020849 6 N s 15 3.832511 1 C px 102 -3.801718 4 C px 74 -3.678431 3 N py 72 -3.442859 3 N s 161 3.257004 6 N py 73 -2.293230 3 N px 191 1.940643 7 N pz 14 -1.730251 1 C s 160 -1.721827 6 N px Vector 50 Occ=0.000000D+00 E= 2.303052D-01 MO Center= 4.2D-01, -7.0D-01, 8.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.268174 1 C s 16 5.369642 1 C py 72 -4.104654 3 N s 190 -4.123346 7 N py 101 -3.741462 4 C s 74 3.352802 3 N py 159 2.595159 6 N s 10 2.451906 1 C s 160 2.323034 6 N px 15 -1.687743 1 C px Vector 51 Occ=0.000000D+00 E= 2.454493D-01 MO Center= 9.5D-02, -6.1D-01, -3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.151624 6 N s 72 -4.173277 3 N s 190 -3.311022 7 N py 101 -2.648680 4 C s 15 -2.528446 1 C px 17 2.533904 1 C pz 191 -2.248174 7 N pz 188 -2.061149 7 N s 216 2.031225 9 H s 97 -2.016774 4 C s Vector 52 Occ=0.000000D+00 E= 2.484534D-01 MO Center= -1.9D-01, -1.3D+00, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.240760 1 C s 159 -6.804626 6 N s 16 5.187153 1 C py 10 4.883217 1 C s 97 3.827253 4 C s 161 3.580491 6 N py 73 -3.439507 3 N px 15 3.010267 1 C px 101 -2.978790 4 C s 45 -2.647184 2 O py Vector 53 Occ=0.000000D+00 E= 2.643428D-01 MO Center= -8.0D-02, 2.2D-01, 4.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 13.371118 6 N s 188 -6.358332 7 N s 73 -5.926541 3 N px 14 5.708237 1 C s 216 -4.853537 9 H s 226 -4.715588 10 H s 97 3.531778 4 C s 10 3.319493 1 C s 160 2.908809 6 N px 190 -2.500771 7 N py Vector 54 Occ=0.000000D+00 E= 2.649962D-01 MO Center= 2.8D-01, -1.3D+00, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.162605 6 N s 206 -5.354599 8 H s 72 -4.850620 3 N s 43 4.565005 2 O s 190 -3.571362 7 N py 46 3.348045 2 O pz 188 -2.919204 7 N s 216 2.866606 9 H s 73 2.778920 3 N px 15 -2.666529 1 C px Vector 55 Occ=0.000000D+00 E= 2.741272D-01 MO Center= 3.4D-02, -4.6D-01, -8.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.377476 6 N s 190 -5.101494 7 N py 14 -4.715405 1 C s 43 -4.421893 2 O s 188 -4.219836 7 N s 161 -3.635256 6 N py 72 3.604307 3 N s 74 -2.959983 3 N py 216 -2.749233 9 H s 97 2.720538 4 C s Vector 56 Occ=0.000000D+00 E= 2.869274D-01 MO Center= -2.8D-01, -2.4D-01, -9.7D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -11.845561 6 N s 188 11.532996 7 N s 101 11.019109 4 C s 14 -8.217636 1 C s 72 -7.127569 3 N s 43 3.780082 2 O s 74 -3.189822 3 N py 160 2.765358 6 N px 161 2.603659 6 N py 97 2.536851 4 C s Vector 57 Occ=0.000000D+00 E= 2.922373D-01 MO Center= -1.2D-01, 2.2D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -19.678433 7 N s 159 18.837217 6 N s 72 -9.563795 3 N s 14 8.158833 1 C s 190 -7.966882 7 N py 101 -5.856961 4 C s 161 -5.186157 6 N py 16 5.077080 1 C py 10 4.016986 1 C s 216 3.878489 9 H s Vector 58 Occ=0.000000D+00 E= 2.958090D-01 MO Center= 5.0D-01, 2.1D-01, 3.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.776108 7 N s 161 10.628230 6 N py 159 -6.846365 6 N s 190 6.256606 7 N py 102 -5.373042 4 C px 226 -3.993587 10 H s 73 3.785482 3 N px 72 -3.730845 3 N s 216 3.384466 9 H s 189 2.594355 7 N px Vector 59 Occ=0.000000D+00 E= 3.188821D-01 MO Center= -4.0D-01, 1.6D+00, 7.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.258384 6 N s 188 -5.356279 7 N s 14 4.993275 1 C s 101 -4.293402 4 C s 43 -3.327713 2 O s 104 -2.857081 4 C pz 103 2.502222 4 C py 133 2.454025 5 O pz 17 2.418408 1 C pz 161 -2.235717 6 N py Vector 60 Occ=0.000000D+00 E= 3.261396D-01 MO Center= 3.2D-01, 4.3D-01, -1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.425183 3 N s 14 -8.091673 1 C s 101 7.971650 4 C s 159 -6.496443 6 N s 160 6.416201 6 N px 73 6.298014 3 N px 161 4.413710 6 N py 226 -4.203311 10 H s 155 3.655076 6 N s 103 -3.375386 4 C py Vector 61 Occ=0.000000D+00 E= 3.393191D-01 MO Center= -5.9D-02, 1.4D+00, 2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.175809 6 N s 188 -15.352450 7 N s 190 -6.245101 7 N py 161 -5.564219 6 N py 160 4.239340 6 N px 102 -3.518134 4 C px 131 3.009013 5 O px 226 -2.570269 10 H s 73 2.157981 3 N px 189 -2.150651 7 N px Vector 62 Occ=0.000000D+00 E= 3.423514D-01 MO Center= 2.4D-03, 1.2D+00, -5.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 29.673975 6 N s 188 -26.598198 7 N s 14 18.935623 1 C s 101 -17.313695 4 C s 103 9.393292 4 C py 190 -6.900791 7 N py 161 -6.258713 6 N py 10 5.662046 1 C s 97 -5.570944 4 C s 16 5.390296 1 C py Vector 63 Occ=0.000000D+00 E= 3.522420D-01 MO Center= 2.7D-01, 2.5D-02, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 24.183275 7 N s 101 20.646742 4 C s 159 -20.483348 6 N s 14 -17.242029 1 C s 16 -12.332690 1 C py 103 -8.794143 4 C py 190 8.548650 7 N py 160 -6.794899 6 N px 130 -5.327227 5 O s 226 4.928950 10 H s Vector 64 Occ=0.000000D+00 E= 3.741780D-01 MO Center= -6.5D-02, -6.9D-01, -7.2D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -9.320557 4 C s 43 9.034070 2 O s 188 -5.932617 7 N s 14 4.944514 1 C s 72 4.457424 3 N s 97 -4.244007 4 C s 16 4.095546 1 C py 103 3.436818 4 C py 10 -3.268726 1 C s 189 3.177186 7 N px Vector 65 Occ=0.000000D+00 E= 3.841806D-01 MO Center= 3.2D-01, -1.3D-01, 3.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.770628 6 N s 188 -10.624203 7 N s 160 -9.311462 6 N px 43 8.941801 2 O s 72 -6.880940 3 N s 73 -4.848784 3 N px 226 4.620334 10 H s 10 4.428957 1 C s 189 4.246139 7 N px 130 -3.405310 5 O s Vector 66 Occ=0.000000D+00 E= 3.971869D-01 MO Center= -2.2D-01, 1.2D+00, -7.8D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -10.095899 7 N s 130 9.887574 5 O s 97 -5.793484 4 C s 161 -5.066564 6 N py 74 -4.951677 3 N py 159 4.086936 6 N s 132 -3.498656 5 O py 101 -3.333077 4 C s 226 2.768293 10 H s 43 -2.429707 2 O s Vector 67 Occ=0.000000D+00 E= 4.635675D-01 MO Center= -4.4D-01, -3.0D-02, -1.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 4.964868 9 H s 101 3.317185 4 C s 130 -3.220516 5 O s 72 -3.030480 3 N s 226 2.899870 10 H s 12 -2.857062 1 C py 15 -2.827494 1 C px 69 2.577703 3 N px 73 2.542912 3 N px 99 2.440687 4 C py Vector 68 Occ=0.000000D+00 E= 5.052102D-01 MO Center= 2.5D-02, 5.2D-01, 3.4D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.988773 6 N s 188 -15.297483 7 N s 97 -12.798931 4 C s 10 9.800740 1 C s 101 -8.097720 4 C s 190 -6.783757 7 N py 14 6.202787 1 C s 130 5.386951 5 O s 161 -4.652942 6 N py 226 -4.581319 10 H s Vector 69 Occ=0.000000D+00 E= 5.208401D-01 MO Center= -9.3D-01, -1.8D+00, 3.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.241267 6 N s 14 5.945475 1 C s 101 -5.922118 4 C s 188 -4.847141 7 N s 206 -4.780111 8 H s 10 3.259023 1 C s 73 -3.231565 3 N px 16 2.930415 1 C py 216 -2.907182 9 H s 190 -2.644840 7 N py Vector 70 Occ=0.000000D+00 E= 5.319385D-01 MO Center= -6.9D-02, -2.5D-01, 8.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.442695 4 C s 11 3.204398 1 C px 159 -3.018962 6 N s 43 2.410306 2 O s 10 -2.389294 1 C s 72 1.822082 3 N s 74 -1.806855 3 N py 184 -1.702371 7 N s 101 1.333856 4 C s 216 -1.286707 9 H s Vector 71 Occ=0.000000D+00 E= 5.468441D-01 MO Center= -6.5D-02, -4.6D-01, 1.4D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 20.450759 1 C s 97 11.616351 4 C s 72 -9.564364 3 N s 14 7.211654 1 C s 188 -7.189868 7 N s 6 -5.197790 1 C s 101 4.120364 4 C s 184 -3.716521 7 N s 43 -3.472257 2 O s 68 -3.254992 3 N s Vector 72 Occ=0.000000D+00 E= 5.772633D-01 MO Center= -3.0D-01, -3.9D-04, 2.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.394840 1 C s 97 5.077924 4 C s 73 -3.307406 3 N px 72 -2.775268 3 N s 12 2.540020 1 C py 184 -2.486806 7 N s 188 -2.451548 7 N s 226 -2.387784 10 H s 160 2.174898 6 N px 14 2.158910 1 C s Vector 73 Occ=0.000000D+00 E= 5.938391D-01 MO Center= -3.0D-01, -8.5D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.999997 1 C s 72 -4.712206 3 N s 97 4.123642 4 C s 14 3.970542 1 C s 68 -3.777179 3 N s 11 -3.396441 1 C px 184 2.914374 7 N s 15 -2.571197 1 C px 98 2.577401 4 C px 99 -2.523295 4 C py Vector 74 Occ=0.000000D+00 E= 6.079110D-01 MO Center= 6.5D-01, -2.3D-02, -3.9D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.086972 7 N s 97 7.581538 4 C s 72 7.404468 3 N s 14 -7.252455 1 C s 159 -6.764172 6 N s 101 6.647745 4 C s 68 5.669193 3 N s 226 -4.993683 10 H s 16 -4.843547 1 C py 130 -4.356504 5 O s Vector 75 Occ=0.000000D+00 E= 6.273811D-01 MO Center= 2.5D-03, -2.6D-01, -2.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.160989 4 C s 159 -11.539565 6 N s 188 9.335245 7 N s 99 -7.829110 4 C py 72 -7.374204 3 N s 10 -5.695223 1 C s 68 -5.718160 3 N s 155 -5.564910 6 N s 93 -3.912020 4 C s 43 3.734606 2 O s Vector 76 Occ=0.000000D+00 E= 6.459869D-01 MO Center= -8.8D-02, 7.0D-01, 4.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.740940 6 N s 226 -5.346024 10 H s 216 4.651715 9 H s 73 4.007644 3 N px 102 -3.859660 4 C px 161 3.757678 6 N py 72 -3.617093 3 N s 10 -2.960189 1 C s 160 2.502840 6 N px 101 -2.282966 4 C s Vector 77 Occ=0.000000D+00 E= 6.651011D-01 MO Center= -1.0D-01, 7.6D-01, 2.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.600358 4 C s 159 -5.978591 6 N s 216 -5.039921 9 H s 72 4.916391 3 N s 68 4.068811 3 N s 73 -3.976427 3 N px 102 3.973785 4 C px 43 -3.576535 2 O s 161 -3.560750 6 N py 98 3.208424 4 C px Vector 78 Occ=0.000000D+00 E= 6.724190D-01 MO Center= 3.2D-01, 1.1D-01, -2.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.554177 4 C s 11 -4.279809 1 C px 72 -3.934349 3 N s 188 3.750938 7 N s 101 3.605548 4 C s 130 -3.587621 5 O s 99 3.247014 4 C py 68 2.918098 3 N s 184 2.672922 7 N s 93 -2.525334 4 C s Vector 79 Occ=0.000000D+00 E= 6.909978D-01 MO Center= -6.8D-01, -7.7D-01, -7.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.968953 3 N s 10 -8.426500 1 C s 14 -8.115758 1 C s 184 -4.907358 7 N s 155 -3.573576 6 N s 6 3.272473 1 C s 98 3.015518 4 C px 73 2.424408 3 N px 97 -2.309979 4 C s 15 2.019307 1 C px Vector 80 Occ=0.000000D+00 E= 7.152989D-01 MO Center= -5.3D-03, 3.1D-01, -3.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.413747 1 C py 97 -4.696126 4 C s 160 2.913532 6 N px 101 2.866412 4 C s 130 2.783739 5 O s 43 2.584901 2 O s 70 2.590970 3 N py 98 2.536304 4 C px 39 2.516953 2 O s 72 -2.336876 3 N s Vector 81 Occ=0.000000D+00 E= 7.195562D-01 MO Center= -1.8D-01, 3.4D-01, 2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.111079 4 C s 188 3.673941 7 N s 98 -3.610863 4 C px 101 3.574670 4 C s 72 -3.396165 3 N s 73 -3.217737 3 N px 68 -2.972744 3 N s 155 2.608245 6 N s 216 -2.424466 9 H s 14 -2.358175 1 C s Vector 82 Occ=0.000000D+00 E= 7.324754D-01 MO Center= -3.5D-01, 5.6D-02, -3.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.479140 4 C s 14 -7.293966 1 C s 97 6.650529 4 C s 72 -6.243424 3 N s 188 4.376574 7 N s 68 -3.978731 3 N s 98 -3.891608 4 C px 130 -3.515276 5 O s 12 3.201930 1 C py 103 -3.115924 4 C py Vector 83 Occ=0.000000D+00 E= 7.471288D-01 MO Center= -9.9D-02, -2.5D-01, 1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.432880 6 N s 99 4.012396 4 C py 188 -3.773101 7 N s 68 3.505432 3 N s 159 -3.438233 6 N s 184 3.443186 7 N s 130 -2.871227 5 O s 101 2.856312 4 C s 39 2.550740 2 O s 73 2.421007 3 N px Vector 84 Occ=0.000000D+00 E= 7.617807D-01 MO Center= 5.8D-02, 2.9D-01, 1.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.771811 6 N s 101 -5.724565 4 C s 14 5.247881 1 C s 43 -4.917844 2 O s 99 -3.945333 4 C py 12 -3.478889 1 C py 72 -2.736219 3 N s 130 2.404783 5 O s 102 -2.071361 4 C px 68 -1.920550 3 N s Vector 85 Occ=0.000000D+00 E= 7.756273D-01 MO Center= -1.4D-01, -1.0D-01, -9.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.596133 2 O s 12 4.197375 1 C py 14 -3.780049 1 C s 101 3.533951 4 C s 68 -3.383735 3 N s 184 -2.577043 7 N s 99 2.333013 4 C py 70 1.774211 3 N py 130 -1.451323 5 O s 159 -1.416109 6 N s Vector 86 Occ=0.000000D+00 E= 7.928970D-01 MO Center= 8.8D-01, -1.3D-01, -1.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.751556 6 N s 155 -6.217365 6 N s 97 -5.136473 4 C s 101 -4.188248 4 C s 160 -4.123466 6 N px 161 -3.874622 6 N py 68 -3.627398 3 N s 226 3.447722 10 H s 11 -3.056970 1 C px 15 -2.650995 1 C px Vector 87 Occ=0.000000D+00 E= 8.151847D-01 MO Center= -1.7D-02, -9.9D-02, 3.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.373108 3 N s 72 -6.700794 3 N s 97 -5.648698 4 C s 160 -5.047993 6 N px 159 4.849449 6 N s 226 4.275395 10 H s 64 -3.284171 3 N s 161 -3.145194 6 N py 10 -3.034491 1 C s 73 -2.961449 3 N px Vector 88 Occ=0.000000D+00 E= 8.266145D-01 MO Center= -6.3D-02, 1.8D-01, -1.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.448627 3 N s 184 -7.563045 7 N s 155 -6.919662 6 N s 72 -6.121847 3 N s 188 4.264707 7 N s 160 -4.234587 6 N px 73 -4.139930 3 N px 226 3.162072 10 H s 98 2.887433 4 C px 10 2.702155 1 C s Vector 89 Occ=0.000000D+00 E= 8.365284D-01 MO Center= 1.7D-01, 6.2D-02, -9.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.169577 1 C s 97 6.649419 4 C s 68 -6.540065 3 N s 155 -5.139667 6 N s 159 5.006117 6 N s 184 -4.788492 7 N s 73 -3.772200 3 N px 14 3.603131 1 C s 72 -3.126479 3 N s 12 3.103314 1 C py Vector 90 Occ=0.000000D+00 E= 8.508787D-01 MO Center= 1.1D+00, -5.9D-01, 2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -19.020769 7 N s 159 18.090326 6 N s 14 8.526683 1 C s 101 -8.241421 4 C s 97 -7.582009 4 C s 160 -4.990972 6 N px 161 -5.009203 6 N py 10 3.713115 1 C s 68 3.326359 3 N s 226 2.820126 10 H s Vector 91 Occ=0.000000D+00 E= 8.664839D-01 MO Center= 7.9D-01, -1.6D-01, -1.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.441745 7 N s 159 -9.099665 6 N s 101 5.167251 4 C s 14 -4.021592 1 C s 97 3.125198 4 C s 184 -2.796005 7 N s 43 -2.283462 2 O s 16 -2.263036 1 C py 161 2.132788 6 N py 99 -1.877093 4 C py Vector 92 Occ=0.000000D+00 E= 8.893630D-01 MO Center= 3.4D-01, -2.7D-01, 8.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 10.936701 6 N s 159 -9.943742 6 N s 184 -7.415441 7 N s 97 -7.253322 4 C s 188 6.225218 7 N s 14 -5.287109 1 C s 101 5.042243 4 C s 186 -3.965324 7 N py 190 3.657954 7 N py 130 3.369843 5 O s Vector 93 Occ=0.000000D+00 E= 9.202383D-01 MO Center= 2.8D-01, -5.6D-01, -1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.381602 7 N s 159 -10.720640 6 N s 184 -9.771673 7 N s 155 8.407101 6 N s 101 6.493046 4 C s 14 -4.912663 1 C s 190 4.586563 7 N py 10 4.453241 1 C s 72 -4.013524 3 N s 161 3.434079 6 N py Vector 94 Occ=0.000000D+00 E= 9.386140D-01 MO Center= 1.1D-01, -1.1D-01, 8.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.358490 7 N s 10 -7.352631 1 C s 68 6.097792 3 N s 11 -5.869674 1 C px 188 5.189111 7 N s 185 -5.067324 7 N px 155 -4.996332 6 N s 159 -4.019114 6 N s 98 3.833483 4 C px 99 2.804760 4 C py Vector 95 Occ=0.000000D+00 E= 9.553318D-01 MO Center= 5.9D-01, -2.0D-01, 1.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -12.116931 7 N s 159 11.725800 6 N s 184 8.096910 7 N s 14 5.268582 1 C s 155 -5.248098 6 N s 101 -4.754493 4 C s 190 -4.364831 7 N py 12 -3.795380 1 C py 130 3.801308 5 O s 161 -3.734857 6 N py Vector 96 Occ=0.000000D+00 E= 9.826959D-01 MO Center= -2.1D-01, -1.2D+00, 1.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -7.569017 2 O s 10 7.442606 1 C s 159 5.396861 6 N s 155 -4.762664 6 N s 12 -3.858999 1 C py 99 -3.645021 4 C py 72 -3.294519 3 N s 130 2.784259 5 O s 68 -2.751676 3 N s 157 2.745148 6 N py Vector 97 Occ=0.000000D+00 E= 1.008771D+00 MO Center= -1.3D-01, -7.8D-02, -9.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.643026 7 N s 184 -5.125772 7 N s 159 -4.370078 6 N s 155 4.313017 6 N s 101 3.226214 4 C s 130 -2.982868 5 O s 14 -2.601349 1 C s 99 2.497682 4 C py 39 2.192444 2 O s 16 -2.123702 1 C py Vector 98 Occ=0.000000D+00 E= 1.032233D+00 MO Center= 4.0D-02, 3.1D-01, -3.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.146763 4 C s 68 -6.244476 3 N s 99 -6.207207 4 C py 155 -6.154680 6 N s 10 5.640946 1 C s 69 -4.123548 3 N px 130 2.785115 5 O s 98 2.712057 4 C px 184 -2.715955 7 N s 43 -2.520317 2 O s Vector 99 Occ=0.000000D+00 E= 1.043637D+00 MO Center= -3.4D-01, -3.3D-01, -1.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.877040 2 O s 69 3.856785 3 N px 184 2.828849 7 N s 215 2.642003 9 H s 126 2.492133 5 O s 41 2.306888 2 O py 160 2.297866 6 N px 27 -2.273053 1 C dyy 226 -2.266425 10 H s 6 -1.991219 1 C s Vector 100 Occ=0.000000D+00 E= 1.074300D+00 MO Center= -4.7D-02, 8.6D-01, 3.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.467660 4 C py 130 -6.137763 5 O s 68 5.547947 3 N s 69 5.095029 3 N px 126 -3.018076 5 O s 128 2.922615 5 O py 39 2.547626 2 O s 43 -2.419377 2 O s 215 2.407188 9 H s 98 -2.302672 4 C px Vector 101 Occ=0.000000D+00 E= 1.092960D+00 MO Center= 4.7D-02, -7.2D-02, -1.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.749238 6 N s 43 3.594800 2 O s 156 3.344261 6 N px 10 -2.765811 1 C s 225 -2.321038 10 H s 184 2.238998 7 N s 126 -1.875519 5 O s 12 1.401026 1 C py 185 -1.367210 7 N px 42 1.343739 2 O pz Vector 102 Occ=0.000000D+00 E= 1.106149D+00 MO Center= 4.8D-02, -1.2D-01, 6.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.880207 7 N s 97 8.278102 4 C s 155 -7.806786 6 N s 99 -6.108285 4 C py 11 -5.901046 1 C px 68 -5.843533 3 N s 156 5.065444 6 N px 159 -4.496205 6 N s 188 4.398600 7 N s 185 -3.987657 7 N px Vector 103 Occ=0.000000D+00 E= 1.117622D+00 MO Center= -4.4D-01, -9.9D-01, -3.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.107547 7 N s 101 7.186544 4 C s 14 -6.970822 1 C s 43 -6.731918 2 O s 16 -5.912636 1 C py 68 5.413754 3 N s 97 -5.058377 4 C s 159 -5.059570 6 N s 10 -3.825840 1 C s 39 3.635380 2 O s Vector 104 Occ=0.000000D+00 E= 1.156157D+00 MO Center= -4.2D-01, -6.9D-01, 7.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.762534 6 N s 14 4.101973 1 C s 101 -4.102569 4 C s 188 -3.074796 7 N s 16 2.575352 1 C py 103 2.158407 4 C py 41 1.876247 2 O py 68 1.810286 3 N s 155 -1.625541 6 N s 42 -1.335986 2 O pz Vector 105 Occ=0.000000D+00 E= 1.179316D+00 MO Center= -5.8D-01, 4.3D-01, -2.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.584867 2 O s 184 -5.748071 7 N s 12 3.899673 1 C py 11 3.609925 1 C px 97 3.479627 4 C s 69 -3.298011 3 N px 126 3.070536 5 O s 68 -2.600673 3 N s 226 -1.952753 10 H s 14 1.865369 1 C s Vector 106 Occ=0.000000D+00 E= 1.189023D+00 MO Center= 5.6D-02, -3.6D-01, -4.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.519006 3 N s 97 -7.604247 4 C s 10 -5.541541 1 C s 12 -5.009149 1 C py 101 -3.777768 4 C s 156 -3.745282 6 N px 159 3.749542 6 N s 188 -2.355927 7 N s 160 -2.121953 6 N px 155 1.956937 6 N s Vector 107 Occ=0.000000D+00 E= 1.219111D+00 MO Center= -1.9D-01, 1.2D+00, -8.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.824177 1 C s 184 -6.433453 7 N s 97 -5.569591 4 C s 68 3.486992 3 N s 159 3.169337 6 N s 99 3.056708 4 C py 188 -2.628269 7 N s 11 2.307405 1 C px 157 -1.954886 6 N py 72 -1.753230 3 N s Vector 108 Occ=0.000000D+00 E= 1.226269D+00 MO Center= -1.2D-01, 9.4D-01, -5.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.394822 1 C s 184 -6.577909 7 N s 12 4.522399 1 C py 126 -3.885416 5 O s 72 -3.503646 3 N s 11 2.772671 1 C px 101 1.997077 4 C s 68 -1.928095 3 N s 69 -1.886609 3 N px 99 1.836352 4 C py Vector 109 Occ=0.000000D+00 E= 1.238332D+00 MO Center= -2.0D-01, 8.6D-01, 1.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.214621 1 C s 188 -6.441522 7 N s 159 4.589645 6 N s 14 3.908170 1 C s 97 -3.805972 4 C s 70 3.705891 3 N py 39 -3.285467 2 O s 126 2.831777 5 O s 161 -2.375752 6 N py 98 2.139909 4 C px Vector 110 Occ=0.000000D+00 E= 1.276916D+00 MO Center= -3.2D-01, 1.9D-01, -2.9D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.381429 7 N s 11 7.291374 1 C px 39 5.605870 2 O s 97 -4.870677 4 C s 155 4.466351 6 N s 10 3.770644 1 C s 12 3.680645 1 C py 98 -3.436633 4 C px 70 -2.672478 3 N py 188 -2.481624 7 N s Vector 111 Occ=0.000000D+00 E= 1.289560D+00 MO Center= -1.3D-01, 9.0D-02, -5.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.255753 5 O s 184 6.047792 7 N s 12 -5.608471 1 C py 159 5.490013 6 N s 39 -5.387520 2 O s 97 -4.993729 4 C s 155 -4.600274 6 N s 11 -4.546621 1 C px 188 -4.043789 7 N s 70 3.788822 3 N py Vector 112 Occ=0.000000D+00 E= 1.310344D+00 MO Center= 3.0D-01, -4.5D-04, 1.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.966415 4 C s 159 -6.219512 6 N s 184 -5.811726 7 N s 10 -5.435160 1 C s 157 -5.326501 6 N py 12 -5.160646 1 C py 188 4.930420 7 N s 39 -4.871385 2 O s 70 -4.555982 3 N py 190 2.128503 7 N py Vector 113 Occ=0.000000D+00 E= 1.346210D+00 MO Center= 8.1D-03, -7.3D-01, 1.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.067206 6 N s 10 7.625427 1 C s 184 6.755182 7 N s 12 -6.561143 1 C py 188 -5.664877 7 N s 126 5.603460 5 O s 157 5.405336 6 N py 39 -4.996520 2 O s 99 -4.074723 4 C py 186 3.351013 7 N py Vector 114 Occ=0.000000D+00 E= 1.370317D+00 MO Center= -6.0D-02, -3.6D-01, 4.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.120061 7 N s 68 -4.721994 3 N s 10 4.432134 1 C s 99 -4.267467 4 C py 155 -4.137611 6 N s 126 3.826830 5 O s 159 3.789294 6 N s 157 3.453537 6 N py 97 -3.104272 4 C s 11 -2.690211 1 C px Vector 115 Occ=0.000000D+00 E= 1.388502D+00 MO Center= -4.3D-01, -5.5D-01, 1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.298460 5 O s 39 4.822731 2 O s 99 4.652265 4 C py 10 4.220943 1 C s 12 3.990253 1 C py 70 3.741487 3 N py 161 -2.231361 6 N py 11 -2.199346 1 C px 226 1.996049 10 H s 157 -1.958288 6 N py Vector 116 Occ=0.000000D+00 E= 1.413160D+00 MO Center= -3.1D-01, 1.9D-01, -1.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.567448 4 C s 68 8.137093 3 N s 99 7.682648 4 C py 126 -6.115333 5 O s 155 5.143670 6 N s 159 -5.143607 6 N s 130 -4.560690 5 O s 184 -4.453965 7 N s 72 3.918318 3 N s 101 3.808274 4 C s Vector 117 Occ=0.000000D+00 E= 1.438673D+00 MO Center= -1.4D-01, 3.7D-01, -5.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.919780 1 C s 97 7.367379 4 C s 126 -7.224932 5 O s 99 6.934405 4 C py 155 4.535199 6 N s 39 4.020924 2 O s 226 -4.005597 10 H s 130 -3.844500 5 O s 216 3.765751 9 H s 69 3.382811 3 N px Vector 118 Occ=0.000000D+00 E= 1.461134D+00 MO Center= -1.1D-01, -2.5D-01, -4.9D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 6.763356 4 C px 155 -6.528444 6 N s 10 6.424508 1 C s 126 6.296384 5 O s 159 -5.194470 6 N s 99 -5.147308 4 C py 156 5.066416 6 N px 6 -3.123645 1 C s 97 2.776049 4 C s 27 -2.755270 1 C dyy Vector 119 Occ=0.000000D+00 E= 1.482771D+00 MO Center= -4.0D-01, -1.8D-01, -2.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.777988 1 C s 126 -6.832434 5 O s 99 5.501238 4 C py 188 -4.499778 7 N s 159 3.745355 6 N s 6 -3.067575 1 C s 216 -2.848969 9 H s 24 -2.747954 1 C dxx 68 2.642889 3 N s 29 -2.327867 1 C dzz Vector 120 Occ=0.000000D+00 E= 1.517753D+00 MO Center= 2.5D-01, 7.8D-01, 4.5D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.700576 4 C s 126 6.985905 5 O s 184 6.928505 7 N s 99 -4.868860 4 C py 93 -4.201467 4 C s 157 4.121523 6 N py 155 -4.030076 6 N s 114 -3.967925 4 C dyy 159 -3.814337 6 N s 12 -3.732149 1 C py Vector 121 Occ=0.000000D+00 E= 1.550059D+00 MO Center= -1.4D-01, 5.0D-01, 1.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.219341 4 C s 10 13.485700 1 C s 72 -9.986706 3 N s 68 -8.894901 3 N s 99 -5.405740 4 C py 69 -4.424329 3 N px 93 -3.931340 4 C s 101 3.868521 4 C s 126 3.692590 5 O s 111 -3.578884 4 C dxx Vector 122 Occ=0.000000D+00 E= 1.554851D+00 MO Center= 8.6D-02, -4.9D-02, 6.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 5.908692 3 N py 39 -4.488875 2 O s 14 -4.336404 1 C s 101 3.794728 4 C s 68 3.753139 3 N s 10 -3.557017 1 C s 24 3.360340 1 C dxx 69 3.298764 3 N px 93 -3.165629 4 C s 6 3.051345 1 C s Vector 123 Occ=0.000000D+00 E= 1.581322D+00 MO Center= 3.7D-02, 3.0D-01, -3.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.037877 4 C s 68 -7.095774 3 N s 99 -7.037222 4 C py 126 6.832028 5 O s 188 6.449469 7 N s 159 -6.268039 6 N s 69 -5.600728 3 N px 101 5.073101 4 C s 93 -4.526522 4 C s 155 -4.305614 6 N s Vector 124 Occ=0.000000D+00 E= 1.607914D+00 MO Center= 1.8D-01, 2.4D-01, 2.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.417530 4 C s 155 -9.461576 6 N s 156 7.992778 6 N px 99 -7.523042 4 C py 159 -5.674549 6 N s 188 5.508921 7 N s 126 5.392664 5 O s 225 -4.764625 10 H s 98 4.735657 4 C px 160 3.954177 6 N px Vector 125 Occ=0.000000D+00 E= 1.646815D+00 MO Center= 2.7D-02, 1.3D-01, 3.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -5.212516 6 N s 68 4.866567 3 N s 184 -4.229395 7 N s 69 3.616424 3 N px 156 3.408588 6 N px 215 2.517274 9 H s 39 2.481696 2 O s 11 2.458600 1 C px 98 1.980280 4 C px 64 -1.961412 3 N s Vector 126 Occ=0.000000D+00 E= 1.673087D+00 MO Center= 1.4D-01, 6.3D-02, 1.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.209225 2 O s 184 2.825247 7 N s 26 -2.258175 1 C dxz 68 -1.891214 3 N s 155 1.836498 6 N s 69 -1.690179 3 N px 200 -1.682042 7 N dxz 72 -1.577136 3 N s 6 -1.544802 1 C s 24 -1.508953 1 C dxx Vector 127 Occ=0.000000D+00 E= 1.724776D+00 MO Center= 2.3D-01, 5.8D-01, 3.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.611195 3 N s 184 4.738025 7 N s 12 -3.476995 1 C py 155 3.385481 6 N s 69 3.097636 3 N px 156 -2.858900 6 N px 10 -2.615206 1 C s 39 -2.377819 2 O s 97 -1.990861 4 C s 93 -1.904129 4 C s Vector 128 Occ=0.000000D+00 E= 1.736187D+00 MO Center= 1.1D-01, 5.4D-01, -1.1D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.763667 3 N s 69 4.837936 3 N px 12 -4.452201 1 C py 10 -4.218279 1 C s 97 -3.189243 4 C s 72 3.023794 3 N s 184 2.496685 7 N s 215 2.434869 9 H s 99 2.299337 4 C py 156 -2.224374 6 N px Vector 129 Occ=0.000000D+00 E= 1.805135D+00 MO Center= 3.0D-02, -2.1D-01, 5.9D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.111776 3 N s 97 -7.518773 4 C s 184 3.825756 7 N s 10 -2.921433 1 C s 99 2.503881 4 C py 69 2.467266 3 N px 155 2.458304 6 N s 157 2.403529 6 N py 159 1.865481 6 N s 161 -1.771162 6 N py Vector 130 Occ=0.000000D+00 E= 1.848229D+00 MO Center= -5.3D-02, -4.7D-01, -1.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.254327 1 C s 70 3.103393 3 N py 155 -2.978477 6 N s 97 2.685043 4 C s 98 2.527810 4 C px 12 2.217445 1 C py 83 2.125236 3 N dxy 101 1.980897 4 C s 114 -1.661262 4 C dyy 185 1.620653 7 N px Vector 131 Occ=0.000000D+00 E= 1.872600D+00 MO Center= 1.5D-01, -1.5D-01, -1.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.944521 7 N s 10 -8.445133 1 C s 159 -5.213664 6 N s 11 -5.019772 1 C px 14 -4.942088 1 C s 101 4.550137 4 C s 185 -4.455864 7 N px 188 4.472538 7 N s 12 -3.323177 1 C py 70 3.308030 3 N py Vector 132 Occ=0.000000D+00 E= 1.931854D+00 MO Center= 4.6D-01, -4.7D-01, 1.5D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 17.440463 7 N s 155 -10.119563 6 N s 186 5.872134 7 N py 157 5.492746 6 N py 159 5.240170 6 N s 188 -5.150945 7 N s 68 -4.447557 3 N s 97 3.677723 4 C s 10 -3.486570 1 C s 12 -3.361645 1 C py Vector 133 Occ=0.000000D+00 E= 1.965414D+00 MO Center= -9.9D-02, 5.3D-01, -2.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.651832 3 N s 155 3.283806 6 N s 39 2.365260 2 O s 184 2.059948 7 N s 72 -1.886715 3 N s 27 -1.743557 1 C dyy 87 -1.591524 3 N dzz 113 1.592243 4 C dxz 11 1.563292 1 C px 6 -1.515943 1 C s Vector 134 Occ=0.000000D+00 E= 1.973736D+00 MO Center= 1.1D-01, 2.1D-02, 9.2D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.020588 3 N s 184 6.045657 7 N s 155 5.691327 6 N s 12 -3.696738 1 C py 159 -2.927068 6 N s 27 -2.532228 1 C dyy 215 -2.245451 9 H s 10 -2.137423 1 C s 114 -2.125448 4 C dyy 87 -1.981138 3 N dzz Vector 135 Occ=0.000000D+00 E= 2.005760D+00 MO Center= 2.6D-01, -2.4D-01, 1.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.464331 7 N s 11 -4.096260 1 C px 159 -4.054588 6 N s 185 -4.001966 7 N px 68 -3.359969 3 N s 156 3.148530 6 N px 188 3.063267 7 N s 155 -2.990160 6 N s 98 2.597243 4 C px 112 -2.083621 4 C dxy Vector 136 Occ=0.000000D+00 E= 2.027548D+00 MO Center= 4.2D-01, 3.4D-01, 1.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.474422 6 N s 68 -11.216373 3 N s 159 -10.993069 6 N s 184 -6.765891 7 N s 188 6.017535 7 N s 101 4.334443 4 C s 225 -4.225764 10 H s 72 4.013960 3 N s 160 4.021189 6 N px 14 -3.883188 1 C s Vector 137 Occ=0.000000D+00 E= 2.056595D+00 MO Center= -2.4D-01, -9.9D-01, -6.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.981251 7 N s 68 -4.913310 3 N s 155 -4.693432 6 N s 11 -4.577582 1 C px 97 3.167553 4 C s 185 -3.146943 7 N px 188 2.506388 7 N s 156 1.991936 6 N px 159 -1.943175 6 N s 28 1.857071 1 C dyz Vector 138 Occ=0.000000D+00 E= 2.142974D+00 MO Center= 3.9D-01, 7.8D-02, 3.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.644215 7 N s 159 3.429723 6 N s 10 3.106721 1 C s 186 3.120839 7 N py 114 2.730679 4 C dyy 99 -2.661273 4 C py 184 -2.671151 7 N s 172 -2.416207 6 N dyy 11 2.280006 1 C px 68 -2.227132 3 N s Vector 139 Occ=0.000000D+00 E= 2.146958D+00 MO Center= 1.0D-01, 3.1D-01, -3.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 5.944871 9 H s 225 5.428729 10 H s 114 5.260327 4 C dyy 159 5.054093 6 N s 126 -4.388497 5 O s 184 4.252985 7 N s 82 -4.227316 3 N dxx 188 -3.640256 7 N s 101 -3.254162 4 C s 72 3.031458 3 N s Vector 140 Occ=0.000000D+00 E= 2.204461D+00 MO Center= -3.9D-01, -7.8D-01, -6.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.106426 2 O s 205 -6.084046 8 H s 42 2.832262 2 O pz 40 -2.645793 2 O px 43 -2.340766 2 O s 55 -2.121336 2 O dxz 10 1.932289 1 C s 115 1.795290 4 C dyz 213 1.697233 8 H pz 206 1.656473 8 H s Vector 141 Occ=0.000000D+00 E= 2.226839D+00 MO Center= 5.5D-01, -6.7D-01, 2.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.283448 7 N s 188 -11.549507 7 N s 68 -6.859019 3 N s 159 6.443346 6 N s 155 -5.969460 6 N s 101 -4.145476 4 C s 25 3.916370 1 C dxy 14 3.828650 1 C s 198 -3.443128 7 N dxx 72 3.406899 3 N s Vector 142 Occ=0.000000D+00 E= 2.247848D+00 MO Center= -2.5D-01, 1.3D-01, 9.5D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.380547 2 O s 205 -4.278689 8 H s 184 -3.558040 7 N s 115 -2.191298 4 C dyz 40 -1.727272 2 O px 68 1.719326 3 N s 42 1.615181 2 O pz 10 1.601948 1 C s 144 -1.571966 5 O dyz 99 1.544738 4 C py Vector 143 Occ=0.000000D+00 E= 2.266089D+00 MO Center= 1.9D-01, -2.7D-01, -4.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.477379 7 N s 184 -3.731609 7 N s 12 -3.379842 1 C py 215 3.297412 9 H s 39 -3.124988 2 O s 14 -2.807512 1 C s 43 -2.661065 2 O s 155 -2.571356 6 N s 201 2.240393 7 N dyy 112 -2.022779 4 C dxy Vector 144 Occ=0.000000D+00 E= 2.279280D+00 MO Center= 9.0D-03, -4.2D-01, -7.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.907498 6 N s 159 -3.561951 6 N s 27 2.812223 1 C dyy 114 -2.805842 4 C dyy 225 -2.668666 10 H s 215 2.653053 9 H s 24 -2.150351 1 C dxx 199 2.119103 7 N dxy 170 2.093162 6 N dxy 70 -1.966612 3 N py Vector 145 Occ=0.000000D+00 E= 2.377192D+00 MO Center= 2.5D-01, 2.8D-01, 3.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.074653 6 N s 188 -5.191997 7 N s 225 -4.843330 10 H s 155 -4.476030 6 N s 39 -4.438493 2 O s 72 -4.118273 3 N s 215 3.830690 9 H s 112 3.764062 4 C dxy 169 3.693601 6 N dxx 151 3.307589 6 N s Vector 146 Occ=0.000000D+00 E= 2.500822D+00 MO Center= -2.1D-01, -1.0D+00, 4.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.212222 2 O s 12 5.373927 1 C py 225 -4.394460 10 H s 41 3.799725 2 O py 156 2.717384 6 N px 27 -2.647334 1 C dyy 6 -2.515488 1 C s 11 2.413030 1 C px 157 2.335767 6 N py 169 2.197921 6 N dxx Vector 147 Occ=0.000000D+00 E= 2.609901D+00 MO Center= -2.2D-01, -9.5D-01, 4.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.863146 1 C dxy 205 -2.721571 8 H s 159 -2.390540 6 N s 188 2.206858 7 N s 99 -2.039220 4 C py 126 1.693227 5 O s 14 -1.601764 1 C s 201 1.607156 7 N dyy 12 -1.558125 1 C py 157 1.563829 6 N py Vector 148 Occ=0.000000D+00 E= 2.670373D+00 MO Center= -7.2D-04, 1.2D+00, -6.8D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.015318 4 C dxy 25 2.830373 1 C dxy 159 -2.840240 6 N s 188 2.778207 7 N s 14 -2.566428 1 C s 101 2.386447 4 C s 126 2.099114 5 O s 155 2.061835 6 N s 172 -1.921342 6 N dyy 12 -1.714504 1 C py Vector 149 Occ=0.000000D+00 E= 2.699194D+00 MO Center= -5.2D-01, 2.5D-01, 3.1D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.514651 5 O s 99 -5.356447 4 C py 39 -5.116538 2 O s 128 -4.576330 5 O py 12 -3.976425 1 C py 114 -3.406670 4 C dyy 93 -3.353570 4 C s 155 -3.254693 6 N s 41 -2.928840 2 O py 27 2.581203 1 C dyy Vector 150 Occ=0.000000D+00 E= 2.741589D+00 MO Center= -6.1D-01, -3.2D-01, 7.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.751007 5 O s 184 5.748545 7 N s 99 -5.231393 4 C py 128 -4.181348 5 O py 10 -3.502336 1 C s 93 -3.503146 4 C s 39 -3.388640 2 O s 155 -3.283991 6 N s 12 -2.788850 1 C py 114 -2.547483 4 C dyy Vector 151 Occ=0.000000D+00 E= 2.900569D+00 MO Center= -8.4D-02, 3.4D-01, -5.7D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.483891 4 C pz 69 1.396844 3 N px 9 1.123794 1 C pz 215 1.085525 9 H s 10 -1.054678 1 C s 92 -1.037623 4 C pz 73 1.001234 3 N px 216 0.909305 9 H s 97 -0.897126 4 C s 5 -0.790566 1 C pz Vector 152 Occ=0.000000D+00 E= 2.939431D+00 MO Center= -1.1D-01, -2.4D-01, -3.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.746328 7 N s 9 -1.500389 1 C pz 11 -1.280026 1 C px 96 1.209694 4 C pz 126 1.042601 5 O s 39 -1.030396 2 O s 5 1.000637 1 C pz 92 -0.796834 4 C pz 70 0.758359 3 N py 13 0.693350 1 C pz Vector 153 Occ=0.000000D+00 E= 3.064760D+00 MO Center= -3.4D-01, 2.5D-01, -1.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.240062 9 H s 225 -4.189469 10 H s 69 3.875277 3 N px 156 3.638104 6 N px 159 -3.625170 6 N s 188 2.875980 7 N s 184 2.588048 7 N s 39 2.382020 2 O s 27 -1.776978 1 C dyy 70 1.739102 3 N py Vector 154 Occ=0.000000D+00 E= 3.174167D+00 MO Center= -1.3D-01, 1.4D-01, -5.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.872188 5 O s 39 5.755213 2 O s 184 -3.892411 7 N s 43 -3.087935 2 O s 130 -2.167143 5 O s 159 2.112898 6 N s 10 2.096663 1 C s 225 1.835933 10 H s 58 -1.599270 2 O dzz 53 -1.522155 2 O dxx Vector 155 Occ=0.000000D+00 E= 3.232825D+00 MO Center= -2.0D-01, 1.7D+00, -2.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.985706 5 O s 184 6.206224 7 N s 99 -5.599970 4 C py 155 -4.892282 6 N s 39 -4.642293 2 O s 157 3.111616 6 N py 156 2.729784 6 N px 143 -2.699679 5 O dyy 145 -2.712695 5 O dzz 140 -2.542498 5 O dxx Vector 156 Occ=0.000000D+00 E= 3.258123D+00 MO Center= -3.2D-01, -8.9D-01, -7.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.679721 2 O s 126 -4.000836 5 O s 12 2.854186 1 C py 159 -2.475491 6 N s 43 -2.445625 2 O s 114 2.255443 4 C dyy 188 2.258410 7 N s 69 -2.233592 3 N px 101 2.231497 4 C s 58 -2.063786 2 O dzz Vector 157 Occ=0.000000D+00 E= 3.289274D+00 MO Center= -5.0D-02, 6.4D-01, -2.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.576678 4 C dxz 184 -1.265061 7 N s 10 1.143809 1 C s 159 1.121408 6 N s 113 -1.062454 4 C dxz 39 -0.975672 2 O s 188 -0.899567 7 N s 11 0.890993 1 C px 156 -0.801992 6 N px 225 0.750328 10 H s Vector 158 Occ=0.000000D+00 E= 3.326788D+00 MO Center= -1.6D-01, 8.7D-02, 4.9D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.880245 2 O s 68 -1.595908 3 N s 109 -1.271430 4 C dyz 11 -1.107389 1 C px 43 -1.096069 2 O s 184 1.095559 7 N s 22 0.905328 1 C dyz 188 0.838257 7 N s 10 0.794418 1 C s 215 0.793502 9 H s Vector 159 Occ=0.000000D+00 E= 3.361525D+00 MO Center= -1.7D-01, -5.8D-01, -2.8D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.428243 1 C s 39 2.453362 2 O s 184 -2.131595 7 N s 12 1.786142 1 C py 69 -1.529508 3 N px 215 -1.335148 9 H s 225 -1.175320 10 H s 101 1.162962 4 C s 159 -1.121357 6 N s 205 -1.077803 8 H s Vector 160 Occ=0.000000D+00 E= 3.388206D+00 MO Center= -2.4D-01, 4.4D-01, -3.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.294639 4 C s 68 -4.090028 3 N s 99 -2.947182 4 C py 155 -2.731477 6 N s 159 -2.076598 6 N s 184 1.964774 7 N s 10 -1.920722 1 C s 39 1.765636 2 O s 11 -1.672632 1 C px 69 -1.677403 3 N px Vector 161 Occ=0.000000D+00 E= 3.404511D+00 MO Center= -1.6D-01, -3.6D-01, 1.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.700743 1 C s 184 -2.782457 7 N s 68 -2.431416 3 N s 126 -2.001380 5 O s 12 1.777799 1 C py 114 1.284099 4 C dyy 225 -1.261700 10 H s 188 -1.091911 7 N s 72 -1.001460 3 N s 97 0.952015 4 C s Vector 162 Occ=0.000000D+00 E= 3.439762D+00 MO Center= -6.6D-02, 9.4D-02, -2.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.990909 6 N s 184 -4.322211 7 N s 68 3.159905 3 N s 99 2.631560 4 C py 126 -2.637278 5 O s 25 2.540619 1 C dxy 156 -2.436267 6 N px 98 -2.400555 4 C px 97 -2.368525 4 C s 11 2.283034 1 C px Vector 163 Occ=0.000000D+00 E= 3.475391D+00 MO Center= -1.1D-01, 1.7D-01, -8.4D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.994886 6 N s 184 -1.750609 7 N s 126 -1.657900 5 O s 98 -1.506559 4 C px 112 1.491762 4 C dxy 68 -1.417535 3 N s 22 1.204421 1 C dyz 109 1.208333 4 C dyz 12 1.195641 1 C py 115 -1.121524 4 C dyz Vector 164 Occ=0.000000D+00 E= 3.542958D+00 MO Center= -1.3D-01, 2.6D-01, -8.3D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.748103 3 N s 69 2.539892 3 N px 112 -2.277706 4 C dxy 99 2.186956 4 C py 98 1.987915 4 C px 25 1.977394 1 C dxy 94 1.982329 4 C px 72 1.815725 3 N s 39 1.792436 2 O s 97 -1.693472 4 C s Vector 165 Occ=0.000000D+00 E= 3.555430D+00 MO Center= 1.2D-01, 8.7D-04, -1.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.069682 1 C s 72 -2.887542 3 N s 69 -2.759719 3 N px 155 -2.646751 6 N s 159 2.576799 6 N s 68 -2.434246 3 N s 70 2.259715 3 N py 215 -2.225750 9 H s 126 2.011539 5 O s 225 1.751201 10 H s Vector 166 Occ=0.000000D+00 E= 3.576586D+00 MO Center= -1.7D-01, 2.5D-01, -5.0D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.369789 4 C s 70 -2.728325 3 N py 155 -2.704990 6 N s 10 -2.551600 1 C s 99 -2.155865 4 C py 215 -2.099063 9 H s 188 1.898430 7 N s 39 -1.864834 2 O s 126 1.804558 5 O s 72 -1.780418 3 N s Vector 167 Occ=0.000000D+00 E= 3.654077D+00 MO Center= 1.6D-01, -7.3D-01, -1.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.432774 7 N s 39 5.032642 2 O s 155 3.618976 6 N s 159 3.256021 6 N s 188 -3.058788 7 N s 126 -2.993997 5 O s 185 2.714461 7 N px 7 2.551829 1 C px 41 2.360571 2 O py 101 -2.302582 4 C s Vector 168 Occ=0.000000D+00 E= 3.674823D+00 MO Center= 4.4D-02, 3.3D-01, -1.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -3.456914 5 O s 10 3.352514 1 C s 184 -2.403121 7 N s 188 -2.248082 7 N s 159 1.869504 6 N s 215 -1.869344 9 H s 95 1.722925 4 C py 99 1.579440 4 C py 114 1.520251 4 C dyy 155 1.426249 6 N s Vector 169 Occ=0.000000D+00 E= 3.696631D+00 MO Center= 4.3D-01, 1.5D-01, -1.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.840317 2 O s 10 -2.083294 1 C s 184 -1.793692 7 N s 68 -1.704954 3 N s 97 -1.696836 4 C s 8 1.651556 1 C py 112 1.460272 4 C dxy 126 1.201072 5 O s 25 -1.058991 1 C dxy 24 1.012796 1 C dxx Vector 170 Occ=0.000000D+00 E= 3.767182D+00 MO Center= -2.8D-01, -5.8D-02, -5.1D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.713956 4 C s 10 2.229699 1 C s 68 -2.073604 3 N s 126 2.016811 5 O s 99 -1.922095 4 C py 155 -1.929694 6 N s 156 1.800428 6 N px 159 -1.390671 6 N s 225 -1.308676 10 H s 69 -1.084620 3 N px Vector 171 Occ=0.000000D+00 E= 3.796802D+00 MO Center= -9.3D-01, -1.9D+00, 4.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.743326 1 C s 126 -1.750481 5 O s 159 1.747789 6 N s 12 1.737978 1 C py 188 -1.422065 7 N s 184 -1.286671 7 N s 25 -1.269216 1 C dxy 155 1.188961 6 N s 68 -1.012193 3 N s 190 -0.897084 7 N py Vector 172 Occ=0.000000D+00 E= 3.857940D+00 MO Center= -4.5D-01, -1.9D-01, 1.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.419439 3 N s 99 3.737268 4 C py 126 -3.337860 5 O s 155 3.036160 6 N s 69 2.975354 3 N px 97 -2.878540 4 C s 72 2.584258 3 N s 10 -2.466898 1 C s 12 -2.215367 1 C py 156 -1.975052 6 N px Vector 173 Occ=0.000000D+00 E= 3.909919D+00 MO Center= 3.4D-01, 6.5D-01, 7.9D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.392185 4 C s 184 2.906834 7 N s 112 -2.081665 4 C dxy 226 -1.941159 10 H s 157 1.856014 6 N py 188 1.805411 7 N s 93 -1.776844 4 C s 111 -1.668361 4 C dxx 160 1.544144 6 N px 70 1.353389 3 N py Vector 174 Occ=0.000000D+00 E= 3.942406D+00 MO Center= 2.3D-01, -8.0D-01, 1.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.895786 7 N s 68 2.644810 3 N s 155 2.541365 6 N s 99 2.241129 4 C py 126 -2.129229 5 O s 97 -2.096320 4 C s 188 -1.838193 7 N s 11 1.561347 1 C px 159 1.495677 6 N s 39 1.204483 2 O s Vector 175 Occ=0.000000D+00 E= 3.975406D+00 MO Center= 1.5D-01, -5.7D-01, 1.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.357666 3 N s 155 2.252148 6 N s 69 2.155633 3 N px 99 2.144540 4 C py 126 -1.838799 5 O s 97 -1.245332 4 C s 73 1.225892 3 N px 216 1.219248 9 H s 8 -1.140388 1 C py 184 -1.083307 7 N s Vector 176 Occ=0.000000D+00 E= 4.052653D+00 MO Center= -1.1D-01, 1.3D-01, -2.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.672513 3 N s 39 -1.948602 2 O s 25 1.796096 1 C dxy 69 1.617376 3 N px 216 1.476908 9 H s 12 -1.440127 1 C py 73 1.317355 3 N px 226 -1.271588 10 H s 72 1.177925 3 N s 99 1.043607 4 C py Vector 177 Occ=0.000000D+00 E= 4.078188D+00 MO Center= -4.8D-01, -1.8D-01, -1.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.216213 1 C s 25 1.378051 1 C dxy 39 -1.308348 2 O s 72 -1.240789 3 N s 70 -1.087004 3 N py 67 -1.024168 3 N pz 215 -1.009890 9 H s 69 -0.988951 3 N px 97 0.983448 4 C s 71 0.926854 3 N pz Vector 178 Occ=0.000000D+00 E= 4.102332D+00 MO Center= 8.6D-01, 4.9D-02, 3.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.035898 1 C dxy 39 -1.031217 2 O s 154 -1.017986 6 N pz 184 0.963574 7 N s 157 0.927945 6 N py 158 0.926232 6 N pz 183 0.844652 7 N pz 150 0.778207 6 N pz 159 0.752118 6 N s 27 0.737193 1 C dyy Vector 179 Occ=0.000000D+00 E= 4.138151D+00 MO Center= 8.6D-02, 3.1D-01, -1.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.605826 3 N s 98 -2.595259 4 C px 12 -2.491744 1 C py 155 2.438718 6 N s 157 2.056246 6 N py 69 2.020794 3 N px 156 -2.008014 6 N px 184 1.982426 7 N s 126 -1.966519 5 O s 159 1.955065 6 N s Vector 180 Occ=0.000000D+00 E= 4.191540D+00 MO Center= -9.0D-01, -1.3D+00, 1.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.861012 4 C s 72 -2.234180 3 N s 70 -1.853491 3 N py 99 -1.769994 4 C py 157 1.504780 6 N py 206 -1.371624 8 H s 215 -1.264912 9 H s 101 1.241864 4 C s 184 1.223540 7 N s 111 -1.047452 4 C dxx Vector 181 Occ=0.000000D+00 E= 4.230783D+00 MO Center= 5.6D-01, -3.6D-02, 6.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.087129 6 N s 68 3.788877 3 N s 156 -2.461416 6 N px 114 -2.348228 4 C dyy 99 2.231327 4 C py 69 2.109609 3 N px 93 -2.034858 4 C s 226 2.021858 10 H s 27 -1.842968 1 C dyy 184 1.829713 7 N s Vector 182 Occ=0.000000D+00 E= 4.248728D+00 MO Center= -9.2D-01, -5.5D-01, 1.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.414423 1 C s 99 1.828939 4 C py 14 1.579168 1 C s 70 1.509238 3 N py 83 1.428784 3 N dxy 27 1.402128 1 C dyy 24 -1.357385 1 C dxx 126 -1.351981 5 O s 114 -1.330982 4 C dyy 25 1.110936 1 C dxy Vector 183 Occ=0.000000D+00 E= 4.310803D+00 MO Center= 5.9D-01, 6.4D-01, -1.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.422855 4 C s 68 -4.895530 3 N s 69 -3.431580 3 N px 156 3.328364 6 N px 155 -2.663051 6 N s 99 -2.460741 4 C py 114 2.407443 4 C dyy 10 2.296028 1 C s 112 -2.087220 4 C dxy 184 -1.601189 7 N s Vector 184 Occ=0.000000D+00 E= 4.870825D+00 MO Center= 2.7D-01, 8.4D-03, 1.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.921788 7 N s 80 1.248258 3 N dyz 167 0.999662 6 N dyz 11 -0.977724 1 C px 86 -0.848941 3 N dyz 173 -0.835681 6 N dyz 185 -0.758222 7 N px 196 0.760120 7 N dyz 7 -0.703577 1 C px 97 0.702090 4 C s Vector 185 Occ=0.000000D+00 E= 4.904130D+00 MO Center= 1.1D+00, -8.1D-02, 2.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.309996 1 C s 10 -1.285064 1 C s 165 1.199912 6 N dxz 184 -1.183071 7 N s 24 1.004697 1 C dxx 194 0.977029 7 N dxz 97 -0.891911 4 C s 68 0.885679 3 N s 196 0.867353 7 N dyz 171 -0.853312 6 N dxz Vector 186 Occ=0.000000D+00 E= 4.911561D+00 MO Center= 9.0D-01, -2.6D-01, 5.5D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.068867 1 C s 184 -3.071998 7 N s 24 2.306562 1 C dxx 27 2.064035 1 C dyy 181 1.803383 7 N px 185 1.810633 7 N px 10 -1.642108 1 C s 198 -1.489522 7 N dxx 39 -1.432212 2 O s 7 1.389337 1 C px Vector 187 Occ=0.000000D+00 E= 4.949573D+00 MO Center= 3.5D-01, -2.9D-01, 3.1D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.901287 1 C s 184 -2.142902 7 N s 97 -2.071458 4 C s 155 1.565566 6 N s 93 1.363597 4 C s 66 -1.238515 3 N py 83 -1.181618 3 N dxy 95 -1.111724 4 C py 6 -1.091546 1 C s 196 1.094714 7 N dyz Vector 188 Occ=0.000000D+00 E= 4.962091D+00 MO Center= 7.2D-01, -4.0D-01, -6.4D-04, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.114241 1 C s 97 -1.798958 4 C s 184 -1.610648 7 N s 155 1.528130 6 N s 194 1.086242 7 N dxz 196 -1.064717 7 N dyz 6 -0.830728 1 C s 93 0.828223 4 C s 66 -0.820087 3 N py 200 -0.803621 7 N dxz Vector 189 Occ=0.000000D+00 E= 5.007833D+00 MO Center= 2.8D-01, 3.9D-01, 5.6D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.324618 4 C s 167 1.251473 6 N dyz 184 1.212357 7 N s 80 -1.128650 3 N dyz 68 -1.111864 3 N s 70 -1.066489 3 N py 155 -1.065099 6 N s 173 -1.045301 6 N dyz 86 1.037439 3 N dyz 99 -0.877953 4 C py Vector 190 Occ=0.000000D+00 E= 5.052632D+00 MO Center= -5.7D-01, -3.1D-02, -6.9D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.970735 7 N s 68 1.918763 3 N s 78 1.561309 3 N dxz 69 1.467258 3 N px 84 -1.455588 3 N dxz 10 -1.319833 1 C s 157 0.974337 6 N py 12 -0.893391 1 C py 27 -0.785010 1 C dyy 186 0.711403 7 N py Vector 191 Occ=0.000000D+00 E= 5.075034D+00 MO Center= 5.9D-01, 5.8D-02, 3.7D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.500980 7 N s 97 -1.336534 4 C s 68 1.224184 3 N s 10 -1.146508 1 C s 165 1.138735 6 N dxz 171 -1.128349 6 N dxz 194 -1.076537 7 N dxz 200 1.054154 7 N dxz 26 0.779681 1 C dxz 80 0.698312 3 N dyz Vector 192 Occ=0.000000D+00 E= 5.089031D+00 MO Center= 1.4D-01, 4.5D-01, 3.2D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.320838 3 N s 184 2.503037 7 N s 97 -2.204402 4 C s 188 -2.137761 7 N s 157 2.059696 6 N py 159 1.878373 6 N s 186 1.659377 7 N py 126 1.534649 5 O s 155 -1.389071 6 N s 10 -1.261621 1 C s Vector 193 Occ=0.000000D+00 E= 5.111515D+00 MO Center= 1.5D-01, -4.1D-01, -2.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.908497 3 N s 184 2.208519 7 N s 10 -2.190282 1 C s 155 1.973073 6 N s 188 1.740129 7 N s 97 -1.550922 4 C s 185 -1.505863 7 N px 159 -1.456845 6 N s 215 -1.296347 9 H s 65 -1.013595 3 N px Vector 194 Occ=0.000000D+00 E= 5.128179D+00 MO Center= -2.6D-01, -3.6D-01, -3.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.818071 3 N s 69 1.687660 3 N px 99 1.506891 4 C py 215 1.445106 9 H s 64 -1.387673 3 N s 184 -1.383298 7 N s 82 -1.312293 3 N dxx 155 -1.241995 6 N s 6 -1.131276 1 C s 87 -1.018044 3 N dzz Vector 195 Occ=0.000000D+00 E= 5.141255D+00 MO Center= 5.1D-01, -8.1D-02, 2.5D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.413592 6 N s 170 -2.074778 6 N dxy 93 -1.537776 4 C s 157 1.516515 6 N py 156 -1.506773 6 N px 14 -1.363364 1 C s 126 1.348684 5 O s 98 -1.312617 4 C px 101 1.235179 4 C s 111 -1.240733 4 C dxx Vector 196 Occ=0.000000D+00 E= 5.206552D+00 MO Center= -4.0D-01, 2.1D+00, -2.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.495664 5 O pz 121 -1.208786 5 O pz 129 -0.875463 5 O pz 10 0.740882 1 C s 133 0.505801 5 O pz 84 -0.502883 3 N dxz 104 -0.470849 4 C pz 171 0.470735 6 N dxz 78 0.425979 3 N dxz 165 -0.369317 6 N dxz Vector 197 Occ=0.000000D+00 E= 5.233774D+00 MO Center= -1.9D-01, 1.4D-01, 9.7D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.879458 7 N s 83 -2.763214 3 N dxy 99 -2.147320 4 C py 126 1.884645 5 O s 170 -1.827745 6 N dxy 12 -1.592679 1 C py 77 1.597018 3 N dxy 157 1.385691 6 N py 199 -1.262806 7 N dxy 43 -1.224696 2 O s Vector 198 Occ=0.000000D+00 E= 5.275665D+00 MO Center= 8.6D-01, -1.6D-01, 1.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.174993 6 N s 184 -5.766009 7 N s 159 -2.895756 6 N s 186 -2.637290 7 N py 12 2.241442 1 C py 188 2.029705 7 N s 39 1.953024 2 O s 199 1.724350 7 N dxy 99 1.420252 4 C py 190 1.416282 7 N py Vector 199 Occ=0.000000D+00 E= 5.311225D+00 MO Center= 6.3D-01, 1.5D-01, 1.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.982923 6 N s 184 -2.616715 7 N s 99 1.893753 4 C py 126 -1.472311 5 O s 156 -1.325259 6 N px 186 -1.211831 7 N py 157 -1.142825 6 N py 172 -1.061054 6 N dyy 98 -1.039413 4 C px 130 -1.036769 5 O s Vector 200 Occ=0.000000D+00 E= 5.332348D+00 MO Center= -1.0D-01, -5.9D-01, -2.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.722319 7 N s 184 2.597485 7 N s 159 -2.411981 6 N s 101 2.310089 4 C s 11 -2.201501 1 C px 97 2.124173 4 C s 93 -1.739242 4 C s 14 -1.729675 1 C s 185 -1.657662 7 N px 83 1.381686 3 N dxy Vector 201 Occ=0.000000D+00 E= 5.388579D+00 MO Center= -2.1D-01, 1.0D+00, -1.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.419760 7 N s 10 2.242121 1 C s 159 1.848585 6 N s 14 1.687749 1 C s 11 1.402750 1 C px 70 -1.329241 3 N py 101 -1.284751 4 C s 98 -1.233598 4 C px 6 -1.104127 1 C s 97 -1.082753 4 C s Vector 202 Occ=0.000000D+00 E= 5.590827D+00 MO Center= 8.9D-01, -4.5D-01, 1.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.690050 7 N s 155 -3.346436 6 N s 159 3.192142 6 N s 188 -2.966449 7 N s 25 2.207835 1 C dxy 101 -2.127224 4 C s 97 -2.084314 4 C s 180 -1.913268 7 N s 225 1.574145 10 H s 14 1.534313 1 C s Vector 203 Occ=0.000000D+00 E= 5.726903D+00 MO Center= 2.2D-01, 2.4D-01, 9.4D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.634755 9 H s 72 2.418279 3 N s 112 -2.099914 4 C dxy 184 1.848270 7 N s 152 1.771100 6 N px 10 -1.712216 1 C s 159 -1.720164 6 N s 225 -1.627723 10 H s 65 1.481470 3 N px 69 1.476642 3 N px Vector 204 Occ=0.000000D+00 E= 5.794184D+00 MO Center= 8.2D-02, 2.4D-01, -5.6D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.618774 7 N s 159 -2.235529 6 N s 98 1.758007 4 C px 114 -1.728695 4 C dyy 156 1.575127 6 N px 112 -1.566840 4 C dxy 126 1.558519 5 O s 97 1.476163 4 C s 170 1.473797 6 N dxy 225 -1.431536 10 H s Vector 205 Occ=0.000000D+00 E= 5.835952D+00 MO Center= -2.0D-01, -1.6D+00, 2.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.127940 7 N s 25 -1.583669 1 C dxy 11 -1.425530 1 C px 159 -1.397713 6 N s 205 -1.240167 8 H s 27 -1.221000 1 C dyy 38 1.223698 2 O pz 101 1.041488 4 C s 12 -1.008688 1 C py 55 -0.981660 2 O dxz Vector 206 Occ=0.000000D+00 E= 5.905403D+00 MO Center= -1.6D-01, -1.6D-01, -1.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.627690 6 N s 112 2.137539 4 C dxy 184 -1.919636 7 N s 27 -1.555438 1 C dyy 7 1.546408 1 C px 11 1.436583 1 C px 114 -1.309315 4 C dyy 82 1.241433 3 N dxx 188 -1.231010 7 N s 10 1.135436 1 C s Vector 207 Occ=0.000000D+00 E= 5.981880D+00 MO Center= 2.3D-01, 3.8D-01, 2.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.800825 3 N s 225 3.194018 10 H s 215 -2.771812 9 H s 155 -2.757927 6 N s 170 -2.297243 6 N dxy 82 1.736089 3 N dxx 156 -1.598734 6 N px 159 1.569813 6 N s 226 1.522020 10 H s 160 -1.460707 6 N px Vector 208 Occ=0.000000D+00 E= 6.228076D+00 MO Center= -3.0D-01, -1.7D+00, -6.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.242053 3 N s 155 1.951612 6 N s 27 -1.852950 1 C dyy 37 1.605871 2 O py 8 1.502733 1 C py 25 -1.318372 1 C dxy 36 1.164003 2 O px 7 1.125069 1 C px 170 1.123910 6 N dxy 12 -0.948414 1 C py Vector 209 Occ=0.000000D+00 E= 6.598789D+00 MO Center= -3.6D-01, 1.8D+00, -1.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.386023 4 C dyy 95 2.854378 4 C py 124 2.376492 5 O py 93 2.184698 4 C s 112 -2.188026 4 C dxy 126 -1.725190 5 O s 143 -1.682193 5 O dyy 155 -1.534004 6 N s 128 1.480771 5 O py 159 1.249550 6 N s Vector 210 Occ=0.000000D+00 E= 6.843140D+00 MO Center= -4.7D-01, 2.3D+00, -2.9D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.879508 5 O dxz 142 -0.983789 5 O dxz 138 0.562097 5 O dyz 113 0.503326 4 C dxz 144 -0.294321 5 O dyz 86 0.234001 3 N dyz 171 0.167355 6 N dxz 173 -0.167994 6 N dyz 158 -0.148142 6 N pz 115 0.138804 4 C dyz Vector 211 Occ=0.000000D+00 E= 6.902598D+00 MO Center= -4.8D-01, 1.1D+00, -5.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.129269 4 C dyy 112 -1.012002 4 C dxy 126 -0.944599 5 O s 188 -0.829806 7 N s 139 0.788169 5 O dzz 95 0.774427 4 C py 134 -0.774125 5 O dxx 159 0.750956 6 N s 99 0.731637 4 C py 93 0.623110 4 C s Vector 212 Occ=0.000000D+00 E= 6.917779D+00 MO Center= -5.0D-01, -1.1D+00, -9.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.800250 2 O dxx 25 -0.794545 1 C dxy 52 -0.788206 2 O dzz 24 0.747585 1 C dxx 112 0.652540 4 C dxy 114 -0.636112 4 C dyy 85 -0.620660 3 N dyy 58 0.587431 2 O dzz 134 0.479067 5 O dxx 48 -0.464765 2 O dxy Vector 213 Occ=0.000000D+00 E= 7.001795D+00 MO Center= -5.2D-01, -2.1D+00, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.895482 2 O dyz 184 -1.758258 7 N s 57 -1.353147 2 O dyz 11 0.983539 1 C px 68 0.900624 3 N s 39 -0.816843 2 O s 42 -0.676875 2 O pz 28 -0.604747 1 C dyz 27 0.598706 1 C dyy 205 0.597902 8 H s Vector 214 Occ=0.000000D+00 E= 7.087322D+00 MO Center= -4.7D-01, 2.2D+00, -3.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.902462 5 O dyz 144 -1.419992 5 O dyz 115 -0.999087 4 C dyz 136 -0.553630 5 O dxz 129 0.537764 5 O pz 142 0.414766 5 O dxz 51 0.344031 2 O dyz 113 0.331670 4 C dxz 84 -0.280400 3 N dxz 57 -0.267418 2 O dyz Vector 215 Occ=0.000000D+00 E= 7.123092D+00 MO Center= -5.2D-01, -2.2D+00, -1.1D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.779951 2 O s 25 -1.973693 1 C dxy 49 1.338492 2 O dxz 205 -1.130357 8 H s 184 -0.987878 7 N s 24 -0.945735 1 C dxx 55 -0.947376 2 O dxz 48 0.935260 2 O dxy 40 -0.919489 2 O px 41 0.888331 2 O py Vector 216 Occ=0.000000D+00 E= 7.262610D+00 MO Center= -5.1D-01, -8.6D-01, -7.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.989053 2 O s 126 2.793435 5 O s 27 -1.650920 1 C dyy 114 -1.437526 4 C dyy 48 -1.406633 2 O dxy 54 1.377974 2 O dxy 159 -1.365472 6 N s 128 -1.333949 5 O py 6 -1.271719 1 C s 41 1.222383 2 O py Vector 217 Occ=0.000000D+00 E= 7.306378D+00 MO Center= -4.7D-01, 2.3D+00, -2.9D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.444199 4 C dxy 135 -1.703372 5 O dxy 141 1.628470 5 O dxy 184 -1.043407 7 N s 127 -1.028595 5 O px 159 0.902922 6 N s 114 0.739541 4 C dyy 111 -0.725557 4 C dxx 64 -0.674795 3 N s 39 -0.639692 2 O s Vector 218 Occ=0.000000D+00 E= 7.357991D+00 MO Center= -4.9D-01, 5.8D-01, -5.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.026222 5 O s 39 -4.010084 2 O s 99 -2.943156 4 C py 128 -2.522534 5 O py 114 -2.405156 4 C dyy 184 2.330919 7 N s 12 -1.867029 1 C py 159 -1.854848 6 N s 111 -1.750098 4 C dxx 93 -1.615379 4 C s Vector 219 Occ=0.000000D+00 E= 7.429284D+00 MO Center= -5.2D-01, -1.9D+00, -1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.138483 2 O s 126 -2.980059 5 O s 12 2.523526 1 C py 41 2.339272 2 O py 27 -1.551843 1 C dyy 6 -1.439673 1 C s 99 1.422062 4 C py 114 1.373946 4 C dyy 14 1.296772 1 C s 40 1.271411 2 O px Vector 220 Occ=0.000000D+00 E= 8.783272D+00 MO Center= -7.8D-02, -8.3D-01, -3.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.969353 1 C s 6 5.498186 1 C s 97 3.527579 4 C s 18 -3.074453 1 C dxx 23 -3.077155 1 C dzz 21 -3.044039 1 C dyy 27 -3.003542 1 C dyy 24 -2.974250 1 C dxx 29 -2.890314 1 C dzz 72 -2.108623 3 N s Vector 221 Occ=0.000000D+00 E= 8.871430D+00 MO Center= -1.3D-01, 1.0D+00, -4.4D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.965749 4 C s 93 5.431020 4 C s 159 -3.805786 6 N s 188 3.225099 7 N s 114 -3.202248 4 C dyy 108 -3.048076 4 C dyy 110 -3.011282 4 C dzz 105 -2.983434 4 C dxx 116 -2.833830 4 C dzz 111 -2.801118 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.272852D+01 MO Center= 1.1D+00, -1.3D-01, 1.8D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.008513 7 N s 155 -5.945053 6 N s 188 -5.048453 7 N s 180 4.827569 7 N s 159 4.446124 6 N s 151 -3.898937 6 N s 14 2.774476 1 C s 101 -2.496669 4 C s 192 -2.456667 7 N dxx 197 -2.467104 7 N dzz Vector 223 Occ=0.000000D+00 E= 1.279991D+01 MO Center= -8.9D-01, 3.9D-02, 1.6D-03, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.677102 3 N s 64 6.464735 3 N s 81 -3.268198 3 N dzz 79 -3.227683 3 N dyy 76 -3.202851 3 N dxx 82 -2.982330 3 N dxx 85 -2.912146 3 N dyy 87 -2.802752 3 N dzz 72 -1.953160 3 N s 60 -1.882653 3 N s Vector 224 Occ=0.000000D+00 E= 1.287041D+01 MO Center= 1.1D+00, 8.0D-02, 2.1D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.243524 6 N s 155 4.996175 6 N s 180 4.683115 7 N s 184 4.020180 7 N s 166 -2.532284 6 N dyy 168 -2.491099 6 N dzz 163 -2.451675 6 N dxx 195 -2.170899 7 N dyy 172 -2.157472 6 N dyy 197 -2.095461 7 N dzz Vector 225 Occ=0.000000D+00 E= 1.767237D+01 MO Center= -5.2D-01, -1.8D+00, -1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.249826 2 O s 39 6.083147 2 O s 47 -3.131114 2 O dxx 50 -3.141841 2 O dyy 52 -3.131697 2 O dzz 122 2.656325 5 O s 53 -2.625246 2 O dxx 56 -2.627603 2 O dyy 58 -2.618084 2 O dzz 43 -2.397223 2 O s Vector 226 Occ=0.000000D+00 E= 1.777847D+01 MO Center= -4.8D-01, 1.8D+00, -4.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.909915 5 O s 122 7.009180 5 O s 137 -3.147801 5 O dyy 134 -3.129091 5 O dxx 139 -3.134906 5 O dzz 39 -2.955789 2 O s 99 -2.802752 4 C py 140 -2.775088 5 O dxx 145 -2.770431 5 O dzz 143 -2.634755 5 O dyy Vector 227 Occ=0.000000D+00 E= 3.576138D+01 MO Center= -1.1D-01, 8.3D-01, -3.7D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.421652 4 C s 93 4.741341 4 C s 159 -4.522335 6 N s 89 -4.208131 4 C s 188 3.970507 7 N s 10 -3.756288 1 C s 111 -3.144204 4 C dxx 114 -3.131096 4 C dyy 116 -3.108188 4 C dzz 110 -2.655331 4 C dzz Vector 228 Occ=0.000000D+00 E= 3.582017D+01 MO Center= -8.2D-02, -6.7D-01, -2.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.882171 1 C s 97 5.732256 4 C s 6 4.855011 1 C s 2 -4.217117 1 C s 29 -3.131749 1 C dzz 27 -2.989053 1 C dyy 24 -2.923804 1 C dxx 23 -2.659843 1 C dzz 72 -2.615264 3 N s 18 -2.558643 1 C dxx Vector 229 Occ=0.000000D+00 E= 5.021559D+01 MO Center= 8.2D-01, -2.8D-01, 1.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.657559 7 N s 180 4.161065 7 N s 188 -3.589929 7 N s 176 -3.442538 7 N s 68 3.180448 3 N s 155 3.029384 6 N s 151 2.686752 6 N s 147 -2.138600 6 N s 201 -2.120244 7 N dyy 203 -2.063851 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.118771D+01 MO Center= 8.3D-01, 2.4D-02, 1.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.085894 7 N s 155 6.870991 6 N s 188 5.630881 7 N s 159 -4.863214 6 N s 68 4.122565 3 N s 101 3.063451 4 C s 147 -3.047060 6 N s 151 2.938718 6 N s 180 -2.916686 7 N s 14 -2.801174 1 C s Vector 231 Occ=0.000000D+00 E= 5.126846D+01 MO Center= -2.6D-01, 2.4D-01, 1.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.899898 3 N s 155 -4.630500 6 N s 64 4.042242 3 N s 60 -3.732504 3 N s 159 3.316234 6 N s 82 -2.761678 3 N dxx 151 -2.764235 6 N s 72 -2.708440 3 N s 85 -2.600920 3 N dyy 147 2.522639 6 N s Vector 232 Occ=0.000000D+00 E= 6.704071D+01 MO Center= -5.0D-01, 2.7D-01, -7.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.481995 5 O s 39 3.905357 2 O s 122 3.793100 5 O s 35 3.571177 2 O s 118 -3.220333 5 O s 31 -2.910844 2 O s 117 2.015881 5 O s 140 -1.891940 5 O dxx 145 -1.895578 5 O dzz 143 -1.842819 5 O dyy Vector 233 Occ=0.000000D+00 E= 6.737615D+01 MO Center= -5.0D-01, -2.1D-01, -8.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -6.004758 5 O s 39 5.460165 2 O s 35 3.812189 2 O s 122 -3.293314 5 O s 31 -3.245573 2 O s 118 2.924849 5 O s 184 -2.590054 7 N s 99 2.436522 4 C py 155 2.206776 6 N s 30 2.021547 2 O s center of mass -------------- x = -0.00291802 y = 0.02920558 z = -0.03410007 moments of inertia (a.u.) ------------------ 804.420054801154 -14.298083202055 -5.957656172759 -14.298083202055 237.730795382400 -8.659821770778 -5.957656172759 -8.659821770778 1037.820442678947 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.705796 0.232027 0.232027 -1.169849 1 0 1 0 -0.927485 -0.632548 -0.632548 0.337610 1 0 0 1 0.348984 0.843201 0.843201 -1.337418 2 2 0 0 -24.025595 -78.804989 -78.804989 133.584383 2 1 1 0 7.505887 -4.374347 -4.374347 16.254581 2 1 0 1 -0.709887 -1.649014 -1.649014 2.588140 2 0 2 0 -36.402990 -225.496256 -225.496256 414.589521 2 0 1 1 -2.279969 -2.040503 -2.040503 1.801038 2 0 0 2 -29.351430 -15.580591 -15.580591 1.809752 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.144355 -1.965165 -0.063297 0.000544 -0.000276 -0.001660 2 O -0.991602 -4.344722 -0.220414 0.001216 0.000461 0.000597 3 N -1.731820 0.092712 -0.006207 0.000638 0.000944 0.000484 4 C -0.234011 2.272548 -0.000650 -0.003796 0.000444 0.001340 5 O -0.897848 4.452143 -0.055027 0.000613 0.000145 -0.000917 6 N 2.147452 1.254694 0.058295 0.002722 -0.000459 0.000100 7 N 2.192829 -1.357739 0.015350 -0.001015 -0.002720 -0.000444 8 H -2.206202 -4.664135 1.094200 -0.000310 0.000539 0.000155 9 H -3.592786 0.113243 -0.381583 -0.000048 0.000032 0.000011 10 H 3.755711 2.257163 0.065117 -0.000564 0.000889 0.000335 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 14.65 | ---------------------------------------- | WALL | 0.01 | 14.67 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 5 -392.70090293 -1.0D-04 0.00180 0.00056 0.05072 0.15355 545.1 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33923 -0.00129 2 Stretch 1 3 1.37567 0.00125 3 Stretch 1 7 1.27855 -0.00087 4 Stretch 2 8 0.96210 0.00022 5 Stretch 3 4 1.39959 -0.00099 6 Stretch 3 9 1.00467 0.00004 7 Stretch 4 5 1.20604 -0.00002 8 Stretch 4 6 1.37085 0.00180 9 Stretch 6 7 1.38284 0.00116 10 Stretch 6 10 1.00286 -0.00001 11 Bend 1 2 8 110.11768 -0.00050 12 Bend 1 3 4 107.85761 0.00048 13 Bend 1 3 9 127.06883 -0.00026 14 Bend 1 7 6 103.59590 -0.00044 15 Bend 2 1 3 122.76758 -0.00022 16 Bend 2 1 7 124.21144 -0.00054 17 Bend 3 1 7 113.01493 0.00077 18 Bend 3 4 5 128.55036 0.00055 19 Bend 3 4 6 101.35132 -0.00037 20 Bend 4 3 9 123.13438 -0.00022 21 Bend 4 6 7 114.10373 -0.00045 22 Bend 4 6 10 124.91656 -0.00030 23 Bend 5 4 6 130.09578 -0.00019 24 Bend 7 6 10 120.94032 0.00075 25 Torsion 1 3 4 5 176.87253 -0.00020 26 Torsion 1 3 4 6 -2.58894 -0.00004 27 Torsion 1 7 6 4 -0.15849 -0.00005 28 Torsion 1 7 6 10 -177.98442 -0.00000 29 Torsion 2 1 3 4 -176.29784 -0.00025 30 Torsion 2 1 3 9 -11.91082 -0.00023 31 Torsion 2 1 7 6 177.48161 0.00036 32 Torsion 3 1 2 8 -53.38633 0.00031 33 Torsion 3 1 7 6 -1.64303 0.00004 34 Torsion 3 4 6 7 1.75441 0.00008 35 Torsion 3 4 6 10 179.48029 0.00005 36 Torsion 4 3 1 7 2.84128 0.00006 37 Torsion 5 4 3 9 11.73202 -0.00020 38 Torsion 5 4 6 7 -177.69503 0.00024 39 Torsion 5 4 6 10 0.03085 0.00022 40 Torsion 6 4 3 9 -167.72945 -0.00004 41 Torsion 7 1 2 8 127.57183 -0.00004 42 Torsion 7 1 3 9 167.22829 0.00008 Restricting large step in mode 1 eval= 3.2D-04 step=-3.5D-01 new=-3.0D-01 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 546.4 Time prior to 1st pass: 546.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.6994461221 -6.95D+02 4.11D-04 1.05D-02 553.4 d= 0,ls=0.0,diis 2 -392.7009103847 -1.46D-03 9.52D-05 2.69D-04 560.4 d= 0,ls=0.0,diis 3 -392.7009735400 -6.32D-05 2.24D-05 1.22D-05 567.3 d= 0,ls=0.0,diis 4 -392.7009752530 -1.71D-06 8.43D-06 1.24D-05 574.4 d= 0,ls=0.0,diis 5 -392.7009764588 -1.21D-06 3.19D-06 8.03D-07 581.4 d= 0,ls=0.0,diis 6 -392.7009765509 -9.21D-08 1.21D-06 5.70D-08 588.4 Total DFT energy = -392.700976550937 One electron energy = -1133.685418726298 Coulomb energy = 488.503558557281 Exchange-Corr. energy = -49.817845606678 Nuclear repulsion energy = 302.298729224758 Numeric. integr. density = 51.999998836738 Total iterative time = 42.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.969801D+01 MO Center= -5.5D-01, -2.3D+00, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553967 2 O s 31 0.464495 2 O s Vector 2 Occ=2.000000D+00 E=-1.960485D+01 MO Center= -4.7D-01, 2.4D+00, -3.0D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553953 5 O s 118 0.464625 5 O s 126 0.029059 5 O s Vector 3 Occ=2.000000D+00 E=-1.482621D+01 MO Center= 1.1D+00, 6.6D-01, 3.8D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560354 6 N s 147 0.458807 6 N s 155 0.038894 6 N s Vector 4 Occ=2.000000D+00 E=-1.482138D+01 MO Center= -9.2D-01, 5.7D-02, -9.4D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560344 3 N s 60 0.458810 3 N s 68 0.038086 3 N s Vector 5 Occ=2.000000D+00 E=-1.479728D+01 MO Center= 1.2D+00, -7.2D-01, 8.9D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560361 7 N s 176 0.458773 7 N s 184 0.041283 7 N s 188 -0.030892 7 N s Vector 6 Occ=2.000000D+00 E=-1.069269D+01 MO Center= -1.2D-01, 1.2D+00, 2.2D-04, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566367 4 C s 89 0.453191 4 C s 97 0.068382 4 C s 93 0.026700 4 C s Vector 7 Occ=2.000000D+00 E=-1.069233D+01 MO Center= -8.8D-02, -1.0D+00, -4.1D-02, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566359 1 C s 2 0.453149 1 C s 10 0.067587 1 C s 6 0.028022 1 C s Vector 8 Occ=2.000000D+00 E=-1.254482D+00 MO Center= -2.3D-01, -1.2D+00, -1.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.373713 2 O s 39 0.229827 2 O s 6 0.210769 1 C s 64 0.170285 3 N s 180 0.157819 7 N s 151 0.152648 6 N s 31 -0.127867 2 O s 93 0.112405 4 C s 10 0.092900 1 C s 2 -0.087724 1 C s Vector 9 Occ=2.000000D+00 E=-1.209442D+00 MO Center= -1.3D-01, -8.1D-02, -5.7D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.309958 2 O s 39 0.226117 2 O s 122 -0.223347 5 O s 151 -0.216837 6 N s 93 -0.199613 4 C s 126 -0.172042 5 O s 64 -0.140576 3 N s 180 -0.117064 7 N s 31 -0.106246 2 O s 97 -0.092174 4 C s Vector 10 Occ=2.000000D+00 E=-1.150726D+00 MO Center= -3.5D-02, 1.1D+00, -1.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.393659 5 O s 126 0.262122 5 O s 180 -0.203152 7 N s 151 -0.168064 6 N s 118 -0.135527 5 O s 35 0.129188 2 O s 93 0.115387 4 C s 95 0.109640 4 C py 91 0.093266 4 C py 117 -0.087462 5 O s Vector 11 Occ=2.000000D+00 E=-1.047763D+00 MO Center= -2.8D-01, 9.0D-02, -2.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.425032 3 N s 151 -0.227550 6 N s 68 0.178723 3 N s 180 -0.171506 7 N s 60 -0.145913 3 N s 155 -0.123438 6 N s 59 -0.093993 3 N s 184 -0.086331 7 N s 122 -0.080208 5 O s 147 0.080399 6 N s Vector 12 Occ=2.000000D+00 E=-9.438579D-01 MO Center= 6.2D-01, -4.4D-03, 9.7D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.302440 6 N s 180 -0.292918 7 N s 6 -0.220760 1 C s 155 0.148512 6 N s 122 -0.137137 5 O s 93 0.134552 4 C s 184 -0.124388 7 N s 147 -0.102090 6 N s 176 0.098214 7 N s 35 0.097429 2 O s Vector 13 Occ=2.000000D+00 E=-7.669455D-01 MO Center= 1.2D-01, 3.5D-01, -1.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.269927 4 C s 152 -0.199346 6 N px 65 0.164917 3 N px 215 -0.144813 9 H s 225 -0.137631 10 H s 148 -0.136689 6 N px 61 0.115002 3 N px 64 -0.111110 3 N s 214 -0.104236 9 H s 68 -0.101406 3 N s Vector 14 Occ=2.000000D+00 E=-7.508114D-01 MO Center= -2.4D-01, -8.9D-01, 3.4D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.277546 1 C s 37 0.178624 2 O py 180 -0.172365 7 N s 66 -0.140807 3 N py 153 0.135698 6 N py 33 0.120766 2 O py 205 -0.116191 8 H s 41 0.114115 2 O py 94 0.112314 4 C px 36 0.107099 2 O px Vector 15 Occ=2.000000D+00 E=-6.925392D-01 MO Center= -5.3D-01, -6.5D-01, -2.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 -0.201839 3 N py 8 0.184575 1 C py 36 -0.157393 2 O px 93 -0.141767 4 C s 62 -0.133193 3 N py 4 0.122136 1 C py 65 0.122673 3 N px 70 -0.114289 3 N py 7 -0.113688 1 C px 205 0.114031 8 H s Vector 16 Occ=2.000000D+00 E=-6.224527D-01 MO Center= 1.1D-01, -4.9D-01, 2.1D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.186626 6 N py 182 -0.163873 7 N py 38 0.156878 2 O pz 7 0.133006 1 C px 65 -0.127780 3 N px 149 0.122461 6 N py 181 -0.111274 7 N px 42 0.110354 2 O pz 178 -0.108776 7 N py 205 0.107189 8 H s Vector 17 Occ=2.000000D+00 E=-6.022804D-01 MO Center= -8.7D-04, 2.7D-01, -6.7D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.183697 6 N px 94 -0.165805 4 C px 65 0.152736 3 N px 215 -0.148541 9 H s 225 0.125247 10 H s 67 0.123082 3 N pz 148 0.123136 6 N px 90 -0.110670 4 C px 9 0.106061 1 C pz 156 0.104973 6 N px Vector 18 Occ=2.000000D+00 E=-5.834748D-01 MO Center= 3.5D-01, -2.1D-02, -1.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.156908 6 N px 225 0.156293 10 H s 37 -0.136969 2 O py 153 0.125564 6 N py 65 0.120961 3 N px 8 0.118553 1 C py 96 -0.114338 4 C pz 154 -0.110686 6 N pz 148 0.105930 6 N px 67 -0.103221 3 N pz Vector 19 Occ=2.000000D+00 E=-5.420379D-01 MO Center= -3.2D-01, 9.8D-02, -7.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.210389 5 O s 124 0.197420 5 O py 39 0.185336 2 O s 38 -0.169298 2 O pz 93 -0.163740 4 C s 122 0.163166 5 O s 37 -0.162018 2 O py 120 0.139138 5 O py 35 0.132414 2 O s 41 -0.130440 2 O py Vector 20 Occ=2.000000D+00 E=-5.266789D-01 MO Center= -4.2D-01, 8.1D-01, -9.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 0.232180 5 O py 126 0.232074 5 O s 122 0.184991 5 O s 38 0.179876 2 O pz 95 -0.176467 4 C py 120 0.164707 5 O py 128 0.149750 5 O py 42 0.138041 2 O pz 39 -0.125017 2 O s 34 0.121909 2 O pz Vector 21 Occ=2.000000D+00 E=-4.678350D-01 MO Center= -3.3D-01, -1.2D+00, -5.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.300666 2 O px 40 0.261168 2 O px 32 0.202611 2 O px 37 -0.164494 2 O py 41 -0.161379 2 O py 125 -0.120910 5 O pz 33 -0.111617 2 O py 159 -0.108272 6 N s 96 -0.103623 4 C pz 9 0.102598 1 C pz Vector 22 Occ=2.000000D+00 E=-4.355586D-01 MO Center= 1.4D-01, 2.1D-01, -2.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.227423 5 O pz 183 -0.206731 7 N pz 129 0.192910 5 O pz 187 -0.169546 7 N pz 154 -0.153895 6 N pz 121 0.152232 5 O pz 36 0.139438 2 O px 38 0.139603 2 O pz 96 0.133873 4 C pz 40 0.132962 2 O px Vector 23 Occ=2.000000D+00 E=-4.255234D-01 MO Center= 8.6D-01, -1.6D-01, -5.0D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.267544 7 N px 180 0.251529 7 N s 185 0.226553 7 N px 184 0.216969 7 N s 177 0.187528 7 N px 123 0.145751 5 O px 182 -0.143426 7 N py 6 -0.138111 1 C s 151 -0.126011 6 N s 127 0.124119 5 O px Vector 24 Occ=2.000000D+00 E=-4.015519D-01 MO Center= -2.9D-01, 3.9D-02, 7.4D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.314843 3 N pz 71 0.285922 3 N pz 154 -0.207081 6 N pz 63 0.203241 3 N pz 158 -0.188201 6 N pz 150 -0.132903 6 N pz 38 -0.118740 2 O pz 125 -0.104511 5 O pz 9 0.101471 1 C pz 42 -0.096667 2 O pz Vector 25 Occ=2.000000D+00 E=-3.569171D-01 MO Center= -1.3D-01, 1.5D+00, -2.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.351421 5 O px 127 0.319735 5 O px 119 0.238224 5 O px 184 -0.174486 7 N s 66 0.138602 3 N py 112 0.135066 4 C dxy 159 -0.126603 6 N s 181 -0.112269 7 N px 182 0.102192 7 N py 152 0.099955 6 N px Vector 26 Occ=2.000000D+00 E=-2.969176D-01 MO Center= 3.3D-01, 3.7D-01, 3.3D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 -0.243566 6 N pz 154 -0.236234 6 N pz 125 0.225938 5 O pz 183 0.216590 7 N pz 187 0.210690 7 N pz 129 0.209248 5 O pz 9 0.183493 1 C pz 13 0.165191 1 C pz 150 -0.153991 6 N pz 121 0.151726 5 O pz Vector 27 Occ=0.000000D+00 E=-2.234893D-02 MO Center= -2.0D+00, -2.0D+00, 7.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 -1.472269 8 H s 188 1.371797 7 N s 217 -1.028783 9 H s 16 -0.852708 1 C py 101 0.843025 4 C s 15 -0.475657 1 C px 72 0.414014 3 N s 206 -0.350105 8 H s 103 -0.320939 4 C py 161 0.302227 6 N py Vector 28 Occ=0.000000D+00 E= 5.975784D-03 MO Center= 8.3D-01, 5.7D-01, -5.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.848896 10 H s 188 -1.266701 7 N s 207 -1.204716 8 H s 217 1.146949 9 H s 160 -0.928936 6 N px 72 -0.869548 3 N s 14 0.843957 1 C s 161 -0.738715 6 N py 226 0.663791 10 H s 101 -0.521277 4 C s Vector 29 Occ=0.000000D+00 E= 1.248495D-02 MO Center= -5.0D-01, 8.3D-02, 2.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.537428 9 H s 227 -1.776927 10 H s 14 -1.681840 1 C s 73 1.529781 3 N px 188 1.520495 7 N s 160 1.248088 6 N px 207 -0.920329 8 H s 216 0.787802 9 H s 10 -0.718958 1 C s 102 0.719964 4 C px Vector 30 Occ=0.000000D+00 E= 3.920083D-02 MO Center= -4.1D-01, -5.6D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.443978 1 C py 14 2.234176 1 C s 17 1.409305 1 C pz 159 1.368949 6 N s 72 -1.339395 3 N s 97 1.091680 4 C s 103 1.060962 4 C py 188 -1.048123 7 N s 73 -1.003225 3 N px 101 -0.954042 4 C s Vector 31 Occ=0.000000D+00 E= 4.572752D-02 MO Center= 1.2D-01, -5.1D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.803589 1 C s 101 4.757092 4 C s 72 -3.021955 3 N s 188 -2.290160 7 N s 159 -2.096324 6 N s 10 1.821738 1 C s 227 -1.471811 10 H s 207 -1.329623 8 H s 97 1.292558 4 C s 130 -1.197744 5 O s Vector 32 Occ=0.000000D+00 E= 5.745907D-02 MO Center= 4.4D-01, -1.4D-01, -3.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.709373 1 C py 103 1.491719 4 C py 130 -1.430011 5 O s 15 -1.343646 1 C px 188 1.029472 7 N s 72 -0.935391 3 N s 217 -0.915270 9 H s 14 0.862848 1 C s 190 -0.819902 7 N py 97 0.778280 4 C s Vector 33 Occ=0.000000D+00 E= 6.224306D-02 MO Center= 4.5D-01, -9.2D-02, 6.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.474836 1 C px 188 -1.885532 7 N s 101 -1.755780 4 C s 130 1.521165 5 O s 103 -1.448261 4 C py 16 -1.362819 1 C py 72 1.369618 3 N s 217 1.358505 9 H s 14 -1.184132 1 C s 102 -1.057158 4 C px Vector 34 Occ=0.000000D+00 E= 6.564342D-02 MO Center= -1.1D+00, -2.4D-01, 1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.079707 3 N s 15 4.132443 1 C px 14 -3.878430 1 C s 130 -2.295125 5 O s 103 2.146639 4 C py 207 1.891986 8 H s 102 -1.777122 4 C px 74 -1.298972 3 N py 43 1.234613 2 O s 190 1.231368 7 N py Vector 35 Occ=0.000000D+00 E= 7.876157D-02 MO Center= -2.6D-01, 2.5D-01, -1.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.903014 1 C py 101 -2.370759 4 C s 14 2.193710 1 C s 72 -1.844554 3 N s 104 -1.850412 4 C pz 188 -1.731620 7 N s 17 1.576587 1 C pz 43 1.525194 2 O s 207 0.874335 8 H s 159 0.858766 6 N s Vector 36 Occ=0.000000D+00 E= 8.300131D-02 MO Center= -1.6D-01, 8.7D-01, 4.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.257120 4 C s 159 -3.095477 6 N s 188 2.224512 7 N s 16 -2.154717 1 C py 102 1.794699 4 C px 14 -1.307509 1 C s 104 1.300468 4 C pz 15 -1.249795 1 C px 74 0.718315 3 N py 207 -0.711436 8 H s Vector 37 Occ=0.000000D+00 E= 9.448147D-02 MO Center= -4.8D-01, -5.1D-01, 5.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.732222 1 C s 101 -6.899278 4 C s 159 5.149340 6 N s 103 4.125365 4 C py 207 -3.404584 8 H s 188 -3.184453 7 N s 43 -2.837474 2 O s 72 2.749805 3 N s 160 -2.545269 6 N px 16 -2.391042 1 C py Vector 38 Occ=0.000000D+00 E= 1.042641D-01 MO Center= -4.0D-01, 8.3D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 7.102820 4 C px 159 -6.762294 6 N s 72 5.254755 3 N s 217 3.832456 9 H s 14 -3.320965 1 C s 15 3.178149 1 C px 227 -2.784447 10 H s 101 2.487203 4 C s 43 1.805788 2 O s 188 -1.512468 7 N s Vector 39 Occ=0.000000D+00 E= 1.163768D-01 MO Center= 2.8D-01, -5.1D-02, -4.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.105595 4 C s 14 -18.706046 1 C s 188 17.829921 7 N s 159 -14.908271 6 N s 16 -10.638707 1 C py 103 -8.682796 4 C py 161 4.436355 6 N py 190 4.228054 7 N py 43 -2.285194 2 O s 189 -2.270631 7 N px Vector 40 Occ=0.000000D+00 E= 1.301600D-01 MO Center= -6.8D-01, -1.2D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.544678 4 C s 73 -4.531574 3 N px 14 -3.809236 1 C s 10 2.033839 1 C s 97 1.997947 4 C s 217 -1.828181 9 H s 74 -1.645939 3 N py 216 -1.624883 9 H s 15 1.558753 1 C px 103 -1.183583 4 C py Vector 41 Occ=0.000000D+00 E= 1.419271D-01 MO Center= -8.5D-01, 3.5D-02, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.728866 6 N s 188 -7.013387 7 N s 73 -4.193305 3 N px 161 -3.877802 6 N py 217 -3.561632 9 H s 10 2.904297 1 C s 72 -2.424837 3 N s 190 -2.433474 7 N py 160 -2.406536 6 N px 16 2.376161 1 C py Vector 42 Occ=0.000000D+00 E= 1.447792D-01 MO Center= 8.1D-01, 6.9D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.915282 1 C s 101 -10.454723 4 C s 16 4.663232 1 C py 103 3.872441 4 C py 161 3.809740 6 N py 160 2.796601 6 N px 227 -2.556356 10 H s 74 2.422321 3 N py 97 1.822458 4 C s 188 1.802309 7 N s Vector 43 Occ=0.000000D+00 E= 1.532799D-01 MO Center= 1.2D+00, 4.8D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -5.495473 4 C s 160 -5.358131 6 N px 188 5.192221 7 N s 14 5.122752 1 C s 72 -3.791356 3 N s 73 -3.637406 3 N px 227 3.627427 10 H s 159 -3.537811 6 N s 190 2.901941 7 N py 74 2.416903 3 N py Vector 44 Occ=0.000000D+00 E= 1.695858D-01 MO Center= -4.6D-01, -1.0D+00, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.186976 4 C s 188 -4.110588 7 N s 15 -3.626633 1 C px 72 -3.324303 3 N s 159 3.078065 6 N s 206 -2.552799 8 H s 16 -2.441028 1 C py 10 1.892662 1 C s 161 -1.753046 6 N py 14 1.731145 1 C s Vector 45 Occ=0.000000D+00 E= 1.900739D-01 MO Center= 7.3D-01, -3.3D-01, -4.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.207029 1 C s 189 3.032008 7 N px 97 -2.857814 4 C s 160 -2.311230 6 N px 43 -2.009978 2 O s 101 1.983889 4 C s 206 1.933481 8 H s 15 -1.571124 1 C px 16 -1.546739 1 C py 188 -1.516951 7 N s Vector 46 Occ=0.000000D+00 E= 1.912302D-01 MO Center= -5.5D-02, -7.9D-01, -3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.196923 4 C s 14 -4.681644 1 C s 10 -3.875460 1 C s 74 -3.444982 3 N py 102 -2.114732 4 C px 103 -2.008423 4 C py 15 1.690721 1 C px 159 -1.686684 6 N s 97 1.661425 4 C s 207 1.318521 8 H s Vector 47 Occ=0.000000D+00 E= 1.992370D-01 MO Center= 4.4D-01, 1.9D-01, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.117234 4 C s 72 -4.557019 3 N s 101 3.583660 4 C s 159 -2.832186 6 N s 73 -2.518166 3 N px 189 -1.995838 7 N px 188 1.786621 7 N s 162 1.749760 6 N pz 75 1.542449 3 N pz 15 1.477123 1 C px Vector 48 Occ=0.000000D+00 E= 2.090546D-01 MO Center= -3.6D-01, -3.2D-01, 6.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.750484 3 N s 101 -10.312469 4 C s 159 7.505085 6 N s 14 -3.613624 1 C s 10 -3.421613 1 C s 97 -3.210613 4 C s 216 -2.528515 9 H s 16 2.457778 1 C py 103 2.344525 4 C py 207 2.102690 8 H s Vector 49 Occ=0.000000D+00 E= 2.274045D-01 MO Center= 5.4D-02, -2.3D-02, 5.7D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.313602 6 N s 74 -3.874543 3 N py 102 -3.855191 4 C px 15 3.775022 1 C px 72 -3.457205 3 N s 161 3.236887 6 N py 73 -2.242795 3 N px 14 -1.878411 1 C s 160 -1.869768 6 N px 191 1.741054 7 N pz Vector 50 Occ=0.000000D+00 E= 2.309301D-01 MO Center= 4.4D-01, -7.0D-01, 7.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.157743 1 C s 16 5.617509 1 C py 72 -4.544067 3 N s 190 -3.983157 7 N py 101 -3.677618 4 C s 74 3.015781 3 N py 159 2.666040 6 N s 10 2.507770 1 C s 160 2.236538 6 N px 73 -1.623320 3 N px Vector 51 Occ=0.000000D+00 E= 2.440961D-01 MO Center= 1.3D-01, -6.4D-01, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.550559 6 N s 72 -4.937475 3 N s 101 -3.260484 4 C s 190 -3.263105 7 N py 14 2.778514 1 C s 17 2.602067 1 C pz 191 -2.463790 7 N pz 15 -2.327946 1 C px 102 -1.943431 4 C px 226 -1.880855 10 H s Vector 52 Occ=0.000000D+00 E= 2.479350D-01 MO Center= -1.8D-01, -1.2D+00, 4.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -8.478313 6 N s 14 8.403964 1 C s 16 5.020152 1 C py 10 4.859698 1 C s 97 3.972558 4 C s 161 3.628898 6 N py 73 -3.452716 3 N px 15 3.173638 1 C px 101 -2.688172 4 C s 45 -2.619466 2 O py Vector 53 Occ=0.000000D+00 E= 2.643255D-01 MO Center= -7.2D-02, 2.6D-01, 3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.713957 6 N s 73 -6.233821 3 N px 188 -6.044878 7 N s 216 -5.351638 9 H s 14 4.915143 1 C s 226 -4.711837 10 H s 97 3.840689 4 C s 10 3.504602 1 C s 160 3.210449 6 N px 217 -2.146726 9 H s Vector 54 Occ=0.000000D+00 E= 2.657564D-01 MO Center= 2.5D-01, -1.4D+00, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.362387 6 N s 206 -5.304548 8 H s 188 -4.972383 7 N s 14 4.239082 1 C s 190 -4.083727 7 N py 72 -4.039408 3 N s 43 3.967366 2 O s 46 3.599436 2 O pz 15 -3.242400 1 C px 161 -2.650555 6 N py Vector 55 Occ=0.000000D+00 E= 2.748509D-01 MO Center= -2.0D-02, -4.3D-01, -6.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.439940 6 N s 14 -6.609710 1 C s 43 -4.567438 2 O s 190 -4.350907 7 N py 72 4.198188 3 N s 101 3.720259 4 C s 74 -3.686882 3 N py 161 -2.909622 6 N py 206 2.902465 8 H s 216 -2.898228 9 H s Vector 56 Occ=0.000000D+00 E= 2.886982D-01 MO Center= -2.8D-01, -2.1D-01, -1.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.871116 6 N s 188 -12.696229 7 N s 101 -10.703821 4 C s 14 7.808690 1 C s 72 7.439808 3 N s 43 -4.309080 2 O s 161 -3.005416 6 N py 74 2.932083 3 N py 190 -2.938578 7 N py 160 -2.671729 6 N px Vector 57 Occ=0.000000D+00 E= 2.932932D-01 MO Center= -1.9D-01, 1.4D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.478059 6 N s 188 -17.805337 7 N s 72 -9.736961 3 N s 190 -7.484640 7 N py 14 7.117716 1 C s 101 -5.490900 4 C s 16 5.219309 1 C py 216 4.059623 9 H s 161 -3.941140 6 N py 10 3.893110 1 C s Vector 58 Occ=0.000000D+00 E= 2.962941D-01 MO Center= 6.2D-01, 2.4D-01, 6.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.691026 7 N s 161 11.062800 6 N py 159 -8.767925 6 N s 190 7.082485 7 N py 102 -5.190150 4 C px 226 -4.072813 10 H s 73 3.578439 3 N px 216 2.925689 9 H s 72 -2.583810 3 N s 189 2.484856 7 N px Vector 59 Occ=0.000000D+00 E= 3.189121D-01 MO Center= -3.9D-01, 1.5D+00, 3.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.803144 6 N s 188 -7.234628 7 N s 14 4.843275 1 C s 101 -4.290428 4 C s 43 -3.610672 2 O s 104 -2.837589 4 C pz 161 -2.597015 6 N py 103 2.533719 4 C py 190 -2.527628 7 N py 133 2.451624 5 O pz Vector 60 Occ=0.000000D+00 E= 3.260760D-01 MO Center= 3.3D-01, 4.0D-01, 9.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.333370 3 N s 101 8.181686 4 C s 14 -8.105431 1 C s 159 -7.013622 6 N s 160 6.378431 6 N px 73 6.293767 3 N px 161 4.539218 6 N py 226 -4.154517 10 H s 155 3.667971 6 N s 103 -3.430131 4 C py Vector 61 Occ=0.000000D+00 E= 3.394505D-01 MO Center= -4.8D-02, 1.3D+00, 2.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 20.245339 6 N s 188 -17.561127 7 N s 190 -6.814984 7 N py 161 -6.027651 6 N py 160 4.403143 6 N px 102 -3.584039 4 C px 131 3.003453 5 O px 226 -2.791837 10 H s 73 2.384651 3 N px 189 -2.096128 7 N px Vector 62 Occ=0.000000D+00 E= 3.426693D-01 MO Center= -4.5D-02, 1.3D+00, -6.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 29.121354 6 N s 188 -26.152741 7 N s 14 19.832425 1 C s 101 -18.163987 4 C s 103 9.757362 4 C py 190 -6.718315 7 N py 161 -6.001133 6 N py 16 5.959194 1 C py 10 5.598165 1 C s 97 -5.537403 4 C s Vector 63 Occ=0.000000D+00 E= 3.524109D-01 MO Center= 2.5D-01, -1.0D-02, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.788895 7 N s 101 19.916756 4 C s 159 -18.832783 6 N s 14 -16.358972 1 C s 16 -12.021635 1 C py 103 -8.380042 4 C py 190 8.178912 7 N py 160 -6.889407 6 N px 130 -5.401881 5 O s 226 4.856400 10 H s Vector 64 Occ=0.000000D+00 E= 3.742287D-01 MO Center= -1.3D-01, -6.2D-01, -7.2D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -9.472768 4 C s 43 8.959482 2 O s 188 -5.493059 7 N s 14 5.087661 1 C s 72 4.912853 3 N s 97 -4.207653 4 C s 16 4.154594 1 C py 10 -3.593962 1 C s 103 3.578296 4 C py 102 3.011869 4 C px Vector 65 Occ=0.000000D+00 E= 3.851571D-01 MO Center= 3.8D-01, -1.9D-01, 5.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.784507 7 N s 159 -10.350306 6 N s 43 -9.572035 2 O s 160 9.454766 6 N px 72 6.757503 3 N s 226 -4.768150 10 H s 73 4.508085 3 N px 189 -4.419796 7 N px 10 -4.123051 1 C s 97 3.497535 4 C s Vector 66 Occ=0.000000D+00 E= 3.975297D-01 MO Center= -2.7D-01, 1.2D+00, -2.4D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.116076 5 O s 188 -9.643015 7 N s 97 -5.617056 4 C s 74 -5.187384 3 N py 161 -4.952540 6 N py 159 3.784665 6 N s 132 -3.616797 5 O py 43 -3.177136 2 O s 101 -3.181214 4 C s 226 2.535645 10 H s Vector 67 Occ=0.000000D+00 E= 4.632176D-01 MO Center= -4.3D-01, -1.9D-02, -1.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 4.880904 9 H s 101 3.440430 4 C s 130 -3.205410 5 O s 12 -2.844376 1 C py 226 2.854539 10 H s 15 -2.717211 1 C px 72 -2.686768 3 N s 69 2.606835 3 N px 188 2.544439 7 N s 73 2.522567 3 N px Vector 68 Occ=0.000000D+00 E= 5.051938D-01 MO Center= 3.2D-02, 5.2D-01, 4.3D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 20.830949 6 N s 188 -15.936181 7 N s 97 -12.730658 4 C s 10 10.284187 1 C s 101 -8.538585 4 C s 190 -7.005991 7 N py 14 6.795040 1 C s 130 5.400755 5 O s 161 -4.815397 6 N py 226 -4.665076 10 H s Vector 69 Occ=0.000000D+00 E= 5.194231D-01 MO Center= -9.3D-01, -1.8D+00, 3.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.661313 6 N s 14 5.961194 1 C s 101 -5.070771 4 C s 206 -4.674502 8 H s 10 4.039768 1 C s 188 -3.910309 7 N s 73 -3.240738 3 N px 16 2.812570 1 C py 216 -2.633399 9 H s 190 -2.167306 7 N py Vector 70 Occ=0.000000D+00 E= 5.334966D-01 MO Center= -9.0D-02, -2.7D-01, 9.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.850549 4 C s 10 -3.067015 1 C s 11 3.059494 1 C px 159 -2.602754 6 N s 43 2.443749 2 O s 72 2.126274 3 N s 74 -1.741628 3 N py 216 -1.523595 9 H s 184 -1.451897 7 N s 6 1.277714 1 C s Vector 71 Occ=0.000000D+00 E= 5.442611D-01 MO Center= -3.2D-02, -3.9D-01, -3.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 19.558272 1 C s 97 12.049221 4 C s 72 -9.206849 3 N s 188 -6.521913 7 N s 14 6.483883 1 C s 6 -4.960292 1 C s 101 4.632356 4 C s 184 -3.826903 7 N s 43 -3.238863 2 O s 68 -3.121889 3 N s Vector 72 Occ=0.000000D+00 E= 5.793731D-01 MO Center= -3.0D-01, 4.9D-02, 2.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.758203 1 C s 97 5.511452 4 C s 72 -3.862292 3 N s 188 -3.408674 7 N s 73 -3.253232 3 N px 14 3.203528 1 C s 12 2.773393 1 C py 160 2.586709 6 N px 68 -2.553376 3 N s 226 -2.412331 10 H s Vector 73 Occ=0.000000D+00 E= 5.930865D-01 MO Center= -2.8D-01, -8.8D-01, -5.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.861135 1 C s 72 -3.937679 3 N s 97 3.645495 4 C s 68 -3.533267 3 N s 11 -3.463015 1 C px 14 3.372613 1 C s 184 2.938635 7 N s 159 -2.923517 6 N s 15 -2.586969 1 C px 98 2.595211 4 C px Vector 74 Occ=0.000000D+00 E= 6.076425D-01 MO Center= 6.4D-01, -3.1D-02, -3.7D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.343132 7 N s 97 7.999919 4 C s 159 -7.293531 6 N s 72 7.146573 3 N s 14 -7.108057 1 C s 101 6.847002 4 C s 68 5.515008 3 N s 226 -4.994818 10 H s 16 -4.845531 1 C py 190 4.480080 7 N py Vector 75 Occ=0.000000D+00 E= 6.279594D-01 MO Center= -6.0D-03, -2.3D-01, -2.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.817166 4 C s 159 -11.673864 6 N s 188 9.069598 7 N s 99 -7.775852 4 C py 72 -7.423309 3 N s 68 -5.887191 3 N s 155 -5.542889 6 N s 10 -5.372187 1 C s 43 3.872811 2 O s 93 -3.839338 4 C s Vector 76 Occ=0.000000D+00 E= 6.479533D-01 MO Center= -5.3D-02, 6.4D-01, 9.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.403093 10 H s 159 -4.595905 6 N s 216 -4.484399 9 H s 10 4.145046 1 C s 73 -3.724311 3 N px 161 -3.703892 6 N py 102 3.659790 4 C px 72 3.597259 3 N s 188 -3.256580 7 N s 160 -3.060385 6 N px Vector 77 Occ=0.000000D+00 E= 6.643066D-01 MO Center= -7.6D-02, 7.4D-01, 2.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.147146 4 C s 159 -6.178037 6 N s 72 5.361895 3 N s 216 -5.186677 9 H s 73 -4.095159 3 N px 102 4.106921 4 C px 68 4.015853 3 N s 161 -3.726184 6 N py 43 -3.641343 2 O s 101 3.653686 4 C s Vector 78 Occ=0.000000D+00 E= 6.732240D-01 MO Center= 2.3D-01, 1.3D-01, -2.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.918257 4 C s 72 -4.594493 3 N s 11 -4.256876 1 C px 130 -3.540948 5 O s 101 3.338636 4 C s 188 3.224544 7 N s 99 3.188855 4 C py 68 2.948330 3 N s 184 2.862495 7 N s 93 -2.330957 4 C s Vector 79 Occ=0.000000D+00 E= 6.879466D-01 MO Center= -6.3D-01, -9.0D-01, -4.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.507369 3 N s 14 -8.202399 1 C s 10 -8.096046 1 C s 184 -4.841872 7 N s 6 3.185624 1 C s 155 -3.128802 6 N s 98 2.545683 4 C px 73 2.258835 3 N px 97 -2.246886 4 C s 15 2.018051 1 C px Vector 80 Occ=0.000000D+00 E= 7.164850D-01 MO Center= -6.8D-02, 3.6D-01, 4.7D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.419180 1 C py 97 -4.844838 4 C s 160 2.934458 6 N px 130 2.857418 5 O s 101 2.771111 4 C s 43 2.717764 2 O s 72 -2.495938 3 N s 70 2.480559 3 N py 39 2.419269 2 O s 98 2.405115 4 C px Vector 81 Occ=0.000000D+00 E= 7.187150D-01 MO Center= -2.0D-01, 3.4D-01, 2.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.401812 4 C s 72 -3.720137 3 N s 98 -3.484137 4 C px 73 -3.421546 3 N px 101 3.312665 4 C s 188 3.294061 7 N s 155 2.811480 6 N s 68 -2.725468 3 N s 216 -2.646502 9 H s 10 2.243494 1 C s Vector 82 Occ=0.000000D+00 E= 7.324341D-01 MO Center= -4.3D-01, 3.0D-01, -5.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.008818 4 C s 97 6.810470 4 C s 72 -6.680887 3 N s 14 -6.118452 1 C s 98 -4.469508 4 C px 130 -3.910512 5 O s 155 3.524071 6 N s 10 3.258692 1 C s 188 3.259303 7 N s 103 -3.074582 4 C py Vector 83 Occ=0.000000D+00 E= 7.512919D-01 MO Center= 1.7D-02, -4.9D-01, 1.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -5.015007 7 N s 68 4.925633 3 N s 155 4.779532 6 N s 184 4.403598 7 N s 159 -3.491192 6 N s 99 3.059183 4 C py 73 2.613291 3 N px 39 2.562237 2 O s 216 2.240202 9 H s 72 2.035779 3 N s Vector 84 Occ=0.000000D+00 E= 7.586901D-01 MO Center= 6.8D-03, 1.3D-01, 1.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -7.148657 4 C s 14 6.977429 1 C s 159 5.933631 6 N s 43 -5.880905 2 O s 99 -4.974634 4 C py 12 -4.760478 1 C py 130 3.314860 5 O s 72 -2.827299 3 N s 184 2.615524 7 N s 70 -2.541758 3 N py Vector 85 Occ=0.000000D+00 E= 7.724262D-01 MO Center= -6.3D-02, 1.5D-01, -8.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.449236 3 N s 12 -3.598384 1 C py 43 -3.507950 2 O s 14 2.681418 1 C s 101 -2.339017 4 C s 184 1.977469 7 N s 99 -1.775240 4 C py 70 -1.591748 3 N py 130 1.177587 5 O s 156 1.013525 6 N px Vector 86 Occ=0.000000D+00 E= 7.935985D-01 MO Center= 9.4D-01, -6.1D-02, -4.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.053981 6 N s 97 -5.791631 4 C s 155 -5.629656 6 N s 160 -4.452433 6 N px 101 -4.323541 4 C s 161 -3.957966 6 N py 226 3.687790 10 H s 11 -2.909727 1 C px 68 -2.513168 3 N s 15 -2.447609 1 C px Vector 87 Occ=0.000000D+00 E= 8.153672D-01 MO Center= -1.3D-01, -1.5D-01, 3.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.641064 3 N s 72 -6.726898 3 N s 97 -4.926987 4 C s 160 -4.736862 6 N px 226 4.023274 10 H s 159 3.933270 6 N s 64 -3.360566 3 N s 73 -3.062496 3 N px 184 -3.031326 7 N s 10 -2.979230 1 C s Vector 88 Occ=0.000000D+00 E= 8.253418D-01 MO Center= -7.4D-02, 1.4D-01, -1.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.095297 3 N s 184 -6.565650 7 N s 155 -6.182175 6 N s 72 -5.426053 3 N s 160 -3.992422 6 N px 188 3.877585 7 N s 73 -3.427519 3 N px 226 3.205163 10 H s 98 2.791616 4 C px 64 -2.286927 3 N s Vector 89 Occ=0.000000D+00 E= 8.355010D-01 MO Center= 2.0D-01, 3.9D-02, -3.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.330185 1 C s 159 6.005052 6 N s 97 5.830362 4 C s 155 -5.834738 6 N s 68 -5.218241 3 N s 184 -5.238086 7 N s 73 -4.318424 3 N px 72 -4.134785 3 N s 14 3.992669 1 C s 160 -3.478830 6 N px Vector 90 Occ=0.000000D+00 E= 8.513344D-01 MO Center= 1.1D+00, -6.1D-01, 2.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -19.199933 7 N s 159 18.007605 6 N s 14 8.694949 1 C s 101 -8.286571 4 C s 97 -7.611192 4 C s 161 -4.884948 6 N py 160 -4.579380 6 N px 10 3.428793 1 C s 68 3.342310 3 N s 103 2.793332 4 C py Vector 91 Occ=0.000000D+00 E= 8.665054D-01 MO Center= 7.5D-01, -1.3D-01, -8.1D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.281559 7 N s 159 -9.336304 6 N s 101 5.083024 4 C s 14 -3.778015 1 C s 97 3.412857 4 C s 184 -2.838025 7 N s 161 2.319869 6 N py 43 -2.239321 2 O s 16 -2.218798 1 C py 160 2.040681 6 N px Vector 92 Occ=0.000000D+00 E= 8.883616D-01 MO Center= 3.5D-01, -2.6D-01, 1.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 10.843518 6 N s 159 -8.737614 6 N s 97 -7.816180 4 C s 184 -7.111787 7 N s 14 -4.935950 1 C s 188 4.787614 7 N s 101 4.543041 4 C s 186 -3.790443 7 N py 130 3.551133 5 O s 190 3.275625 7 N py Vector 93 Occ=0.000000D+00 E= 9.183001D-01 MO Center= 3.8D-01, -5.7D-01, -2.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.085801 7 N s 159 -10.969123 6 N s 184 -9.819648 7 N s 155 8.783770 6 N s 101 6.568079 4 C s 14 -4.896511 1 C s 190 4.683018 7 N py 10 4.273728 1 C s 72 -3.711516 3 N s 16 -3.342161 1 C py Vector 94 Occ=0.000000D+00 E= 9.390462D-01 MO Center= 1.0D-01, -1.2D-01, 3.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.678810 7 N s 10 -6.564431 1 C s 188 6.385754 7 N s 11 -5.646908 1 C px 68 5.643728 3 N s 159 -5.219406 6 N s 185 -4.799612 7 N px 155 -4.201228 6 N s 98 3.903496 4 C px 99 3.008353 4 C py Vector 95 Occ=0.000000D+00 E= 9.536896D-01 MO Center= 4.7D-01, -2.9D-01, 2.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -12.237226 7 N s 159 11.592313 6 N s 184 10.368314 7 N s 155 -6.003196 6 N s 14 5.924746 1 C s 101 -5.475453 4 C s 190 -4.249962 7 N py 12 -4.003323 1 C py 161 -3.790887 6 N py 130 3.699404 5 O s Vector 96 Occ=0.000000D+00 E= 9.857545D-01 MO Center= -2.1D-01, -1.1D+00, -7.3D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.801862 1 C s 43 -7.865690 2 O s 159 5.757543 6 N s 155 -5.425529 6 N s 99 -4.245525 4 C py 68 -4.085635 3 N s 12 -3.425567 1 C py 97 3.330130 4 C s 130 3.077993 5 O s 72 -3.017362 3 N s Vector 97 Occ=0.000000D+00 E= 1.006631D+00 MO Center= -1.7D-01, -6.5D-02, -1.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.463065 7 N s 184 -5.131513 7 N s 159 -4.299326 6 N s 155 3.861638 6 N s 101 3.496471 4 C s 130 -2.718774 5 O s 14 -2.610316 1 C s 39 2.618091 2 O s 16 -2.081181 1 C py 69 2.077283 3 N px Vector 98 Occ=0.000000D+00 E= 1.029628D+00 MO Center= 6.3D-02, 2.7D-01, -3.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.617552 4 C s 99 -6.348651 4 C py 68 -6.247729 3 N s 155 -5.525777 6 N s 10 5.002179 1 C s 69 -3.436285 3 N px 130 3.316249 5 O s 160 2.755174 6 N px 98 2.677757 4 C px 126 2.474334 5 O s Vector 99 Occ=0.000000D+00 E= 1.043409D+00 MO Center= -3.5D-01, -3.2D-01, -3.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.594334 3 N px 39 3.324561 2 O s 184 2.980965 7 N s 215 2.766473 9 H s 155 2.647808 6 N s 27 -2.284918 1 C dyy 41 2.247411 2 O py 72 2.243426 3 N s 188 -2.188387 7 N s 226 -2.074403 10 H s Vector 100 Occ=0.000000D+00 E= 1.074278D+00 MO Center= -6.1D-02, 9.1D-01, 3.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.683531 4 C py 130 -6.195917 5 O s 68 5.643701 3 N s 69 4.854265 3 N px 126 -3.177415 5 O s 128 3.003391 5 O py 39 2.335540 2 O s 98 -2.305698 4 C px 103 2.313716 4 C py 155 2.305243 6 N s Vector 101 Occ=0.000000D+00 E= 1.092375D+00 MO Center= 2.4D-02, 9.9D-03, -1.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.709165 2 O s 159 -3.473199 6 N s 156 3.115471 6 N px 10 -2.854667 1 C s 225 -2.215801 10 H s 184 1.936456 7 N s 126 -1.831374 5 O s 12 1.448308 1 C py 93 1.365496 4 C s 186 -1.281030 7 N py Vector 102 Occ=0.000000D+00 E= 1.106167D+00 MO Center= 4.5D-02, -7.3D-02, 4.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.168937 7 N s 97 8.255326 4 C s 155 -7.819084 6 N s 99 -6.159310 4 C py 11 -6.013713 1 C px 68 -5.578555 3 N s 156 5.149226 6 N px 159 -4.610787 6 N s 188 4.581287 7 N s 185 -4.114009 7 N px Vector 103 Occ=0.000000D+00 E= 1.118081D+00 MO Center= -4.3D-01, -9.7D-01, -3.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.846456 7 N s 101 7.294402 4 C s 14 -7.038700 1 C s 43 -6.949105 2 O s 16 -5.923684 1 C py 68 5.555630 3 N s 97 -5.062687 4 C s 159 -4.777377 6 N s 39 3.676736 2 O s 10 -3.617541 1 C s Vector 104 Occ=0.000000D+00 E= 1.160073D+00 MO Center= -5.1D-01, -6.2D-01, 3.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.563776 6 N s 14 4.035357 1 C s 101 -3.810013 4 C s 188 -2.548002 7 N s 16 2.281303 1 C py 103 2.123236 4 C py 41 2.038006 2 O py 39 1.905126 2 O s 68 1.678414 3 N s 126 1.645348 5 O s Vector 105 Occ=0.000000D+00 E= 1.180109D+00 MO Center= -5.5D-01, 3.5D-01, -2.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.106197 2 O s 184 -5.851392 7 N s 12 3.763792 1 C py 11 3.347803 1 C px 69 -3.343430 3 N px 97 3.091859 4 C s 126 2.782921 5 O s 68 -2.737265 3 N s 226 -1.748337 10 H s 130 -1.716992 5 O s Vector 106 Occ=0.000000D+00 E= 1.191418D+00 MO Center= 2.6D-02, -2.9D-01, -5.2D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.259477 3 N s 97 -8.101178 4 C s 159 4.767426 6 N s 12 -4.188110 1 C py 156 -3.489132 6 N px 101 -3.340489 4 C s 188 -3.070028 7 N s 10 -2.498967 1 C s 160 -2.470467 6 N px 184 -2.205119 7 N s Vector 107 Occ=0.000000D+00 E= 1.218821D+00 MO Center= -2.3D-01, 1.2D+00, -1.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.988301 1 C s 97 -5.337519 4 C s 184 -5.184094 7 N s 159 2.980466 6 N s 99 2.826351 4 C py 68 2.771679 3 N s 188 -2.783082 7 N s 157 -1.751572 6 N py 129 -1.550505 5 O pz 11 1.482302 1 C px Vector 108 Occ=0.000000D+00 E= 1.230588D+00 MO Center= -4.0D-02, 6.6D-01, -5.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.596025 1 C s 184 -6.838459 7 N s 12 5.629594 1 C py 126 -4.694963 5 O s 72 -3.820518 3 N s 68 -3.003093 3 N s 11 2.676047 1 C px 101 2.679282 4 C s 69 -2.242810 3 N px 99 2.208666 4 C py Vector 109 Occ=0.000000D+00 E= 1.236030D+00 MO Center= -2.0D-01, 9.1D-01, 1.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.376044 1 C s 188 -6.381468 7 N s 159 4.501206 6 N s 14 4.145718 1 C s 70 3.790854 3 N py 39 -3.479680 2 O s 97 -3.043496 4 C s 68 -2.625918 3 N s 126 2.593451 5 O s 161 -2.389912 6 N py Vector 110 Occ=0.000000D+00 E= 1.275990D+00 MO Center= -3.2D-01, 2.3D-01, -1.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 7.135923 1 C px 184 -6.829672 7 N s 39 5.981961 2 O s 97 -5.068244 4 C s 155 4.527440 6 N s 12 3.984451 1 C py 98 -3.695595 4 C px 10 3.563955 1 C s 70 -2.566909 3 N py 157 2.520934 6 N py Vector 111 Occ=0.000000D+00 E= 1.287292D+00 MO Center= -8.4D-02, 1.6D-01, -4.0D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.449728 7 N s 126 5.818840 5 O s 159 5.466318 6 N s 12 -5.187497 1 C py 97 -5.031807 4 C s 39 -4.726548 2 O s 155 -4.511829 6 N s 11 -4.470020 1 C px 188 -3.887419 7 N s 70 3.685014 3 N py Vector 112 Occ=0.000000D+00 E= 1.309096D+00 MO Center= 3.1D-01, 1.3D-02, 1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.871813 4 C s 159 -6.566121 6 N s 184 -6.049640 7 N s 157 -5.350409 6 N py 188 5.025631 7 N s 10 -4.893272 1 C s 39 -4.530281 2 O s 12 -4.500781 1 C py 70 -4.516665 3 N py 190 2.204681 7 N py Vector 113 Occ=0.000000D+00 E= 1.349304D+00 MO Center= 2.3D-02, -7.0D-01, 1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.750545 6 N s 10 7.695720 1 C s 12 -6.844379 1 C py 184 6.635037 7 N s 126 5.973323 5 O s 39 -5.530846 2 O s 188 -5.467082 7 N s 157 5.324403 6 N py 99 -4.398396 4 C py 186 3.353657 7 N py Vector 114 Occ=0.000000D+00 E= 1.371673D+00 MO Center= -4.7D-02, -3.0D-01, 3.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.603105 7 N s 10 5.377282 1 C s 68 -5.331966 3 N s 155 -4.250717 6 N s 99 -3.888719 4 C py 97 -3.743147 4 C s 159 3.756853 6 N s 126 3.430064 5 O s 188 -3.021987 7 N s 11 -3.003668 1 C px Vector 115 Occ=0.000000D+00 E= 1.388769D+00 MO Center= -4.8D-01, -6.3D-01, 1.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.767278 5 O s 99 5.468079 4 C py 39 4.408185 2 O s 70 3.544723 3 N py 12 2.904212 1 C py 10 2.394564 1 C s 157 -2.275020 6 N py 226 2.139003 10 H s 184 -2.116456 7 N s 161 -1.958189 6 N py Vector 116 Occ=0.000000D+00 E= 1.414620D+00 MO Center= -3.1D-01, 1.5D-01, -2.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.645762 4 C s 68 8.060003 3 N s 99 7.348218 4 C py 126 -5.708745 5 O s 159 -5.120300 6 N s 155 5.052781 6 N s 130 -4.511987 5 O s 184 -4.358701 7 N s 72 3.852265 3 N s 101 3.789617 4 C s Vector 117 Occ=0.000000D+00 E= 1.439478D+00 MO Center= -1.2D-01, 3.9D-01, -5.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.000327 1 C s 126 -7.709307 5 O s 99 7.236889 4 C py 97 7.136389 4 C s 155 4.729653 6 N s 39 4.113884 2 O s 226 -3.957924 10 H s 130 -3.908026 5 O s 216 3.685412 9 H s 69 3.337067 3 N px Vector 118 Occ=0.000000D+00 E= 1.458141D+00 MO Center= -9.5D-02, -2.6D-01, -2.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.263815 1 C s 98 6.578072 4 C px 155 -5.840091 6 N s 126 5.178810 5 O s 159 -4.905149 6 N s 156 4.657655 6 N px 99 -3.909864 4 C py 6 -3.299630 1 C s 27 -2.931985 1 C dyy 97 2.654685 4 C s Vector 119 Occ=0.000000D+00 E= 1.481791D+00 MO Center= -4.9D-01, -1.8D-01, -2.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.770202 1 C s 126 -7.457716 5 O s 99 5.675610 4 C py 188 -4.563397 7 N s 159 4.353226 6 N s 6 -3.028457 1 C s 216 -3.023063 9 H s 24 -2.687690 1 C dxx 29 -2.327320 1 C dzz 98 -2.323420 4 C px Vector 120 Occ=0.000000D+00 E= 1.517192D+00 MO Center= 2.4D-01, 7.8D-01, 3.1D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.588061 4 C s 184 7.026867 7 N s 126 6.874736 5 O s 99 -4.853772 4 C py 155 -4.129887 6 N s 93 -4.075285 4 C s 157 4.093388 6 N py 114 -3.886092 4 C dyy 12 -3.782317 1 C py 159 -3.715672 6 N s Vector 121 Occ=0.000000D+00 E= 1.551103D+00 MO Center= -1.1D-01, 8.8D-01, 2.3D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.509327 4 C s 10 11.256249 1 C s 72 -9.339574 3 N s 68 -7.464743 3 N s 101 5.179945 4 C s 93 -4.990591 4 C s 126 4.753732 5 O s 99 -4.598026 4 C py 111 -4.519584 4 C dxx 159 -4.464624 6 N s Vector 122 Occ=0.000000D+00 E= 1.559465D+00 MO Center= 8.9D-02, -3.8D-01, 5.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.909612 4 C s 68 -7.403231 3 N s 10 6.798002 1 C s 99 -5.411661 4 C py 69 -5.313162 3 N px 70 -4.809061 3 N py 14 4.282433 1 C s 39 4.236367 2 O s 72 -3.909237 3 N s 156 3.845575 6 N px Vector 123 Occ=0.000000D+00 E= 1.583269D+00 MO Center= 1.1D-01, 3.0D-01, -2.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.105800 4 C s 126 6.999527 5 O s 99 -6.692843 4 C py 188 6.351241 7 N s 159 -6.277383 6 N s 68 -6.133051 3 N s 101 5.205871 4 C s 69 -4.945141 3 N px 155 -4.642949 6 N s 93 -4.577389 4 C s Vector 124 Occ=0.000000D+00 E= 1.608331D+00 MO Center= 1.6D-01, 2.0D-01, 2.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.447164 6 N s 97 -8.546346 4 C s 156 -7.839566 6 N px 99 7.035026 4 C py 159 5.308539 6 N s 188 -5.029487 7 N s 126 -4.953206 5 O s 98 -4.643561 4 C px 225 4.520766 10 H s 160 -3.683091 6 N px Vector 125 Occ=0.000000D+00 E= 1.640894D+00 MO Center= 2.6D-02, 1.1D-01, 3.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.703498 6 N s 184 4.039909 7 N s 68 -3.880571 3 N s 156 -3.190059 6 N px 69 -3.091351 3 N px 39 -2.828855 2 O s 215 -2.243247 9 H s 11 -2.143989 1 C px 126 2.029817 5 O s 98 -1.740363 4 C px Vector 126 Occ=0.000000D+00 E= 1.668544D+00 MO Center= 7.3D-02, 3.0D-02, 9.2D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.364891 3 N s 39 -3.011868 2 O s 69 2.660636 3 N px 184 -2.656565 7 N s 155 -2.355657 6 N s 26 2.083421 1 C dxz 10 -2.012442 1 C s 215 1.943958 9 H s 72 1.845407 3 N s 24 1.728841 1 C dxx Vector 127 Occ=0.000000D+00 E= 1.724137D+00 MO Center= 2.8D-01, 4.8D-01, 4.0D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.401250 3 N s 184 4.716738 7 N s 155 3.361090 6 N s 12 -3.288141 1 C py 69 2.939408 3 N px 156 -2.755303 6 N px 10 -2.359521 1 C s 93 -1.859282 4 C s 39 -1.832874 2 O s 11 -1.811004 1 C px Vector 128 Occ=0.000000D+00 E= 1.735991D+00 MO Center= 1.0D-01, 6.4D-01, -1.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.454022 3 N s 69 4.665907 3 N px 12 -4.489961 1 C py 10 -4.318082 1 C s 72 2.914365 3 N s 184 2.791137 7 N s 97 -2.749202 4 C s 215 2.340592 9 H s 156 -2.191148 6 N px 155 2.110108 6 N s Vector 129 Occ=0.000000D+00 E= 1.805014D+00 MO Center= 1.9D-03, -1.9D-01, 3.0D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.271752 3 N s 97 -7.234160 4 C s 184 4.037441 7 N s 10 -3.280387 1 C s 69 2.549233 3 N px 99 2.381111 4 C py 155 2.344121 6 N s 157 2.327722 6 N py 64 -1.703174 3 N s 87 -1.688197 3 N dzz Vector 130 Occ=0.000000D+00 E= 1.847574D+00 MO Center= -1.2D-01, -3.2D-01, -1.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.161566 3 N py 155 -2.918899 6 N s 97 2.835188 4 C s 98 2.703155 4 C px 10 2.577122 1 C s 83 2.218231 3 N dxy 101 2.146947 4 C s 12 1.990781 1 C py 159 -1.858306 6 N s 114 -1.772659 4 C dyy Vector 131 Occ=0.000000D+00 E= 1.874071D+00 MO Center= 1.7D-01, -1.5D-01, -1.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.971619 7 N s 10 -8.328237 1 C s 11 -5.055475 1 C px 159 -4.914369 6 N s 14 -4.889813 1 C s 101 4.467142 4 C s 185 -4.449105 7 N px 188 4.294353 7 N s 12 -3.184593 1 C py 70 3.150676 3 N py Vector 132 Occ=0.000000D+00 E= 1.931280D+00 MO Center= 4.7D-01, -4.3D-01, 2.5D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 17.535321 7 N s 155 -10.358646 6 N s 186 5.849312 7 N py 157 5.342522 6 N py 159 5.137861 6 N s 188 -5.110212 7 N s 68 -4.217522 3 N s 10 -3.683426 1 C s 97 3.691337 4 C s 12 -3.533449 1 C py Vector 133 Occ=0.000000D+00 E= 1.963247D+00 MO Center= -6.9D-03, 2.3D-01, -5.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.933726 3 N s 184 5.050731 7 N s 155 3.953369 6 N s 12 -2.582956 1 C py 27 -2.565647 1 C dyy 87 -2.213021 3 N dzz 186 2.201550 7 N py 72 -2.063492 3 N s 39 2.023368 2 O s 188 -2.033172 7 N s Vector 134 Occ=0.000000D+00 E= 1.978439D+00 MO Center= 3.9D-02, 9.9D-02, 4.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.522411 3 N s 155 5.605295 6 N s 159 -4.055980 6 N s 184 3.883234 7 N s 12 -2.746389 1 C py 10 -2.205632 1 C s 27 -1.722378 1 C dyy 215 -1.701946 9 H s 101 1.601565 4 C s 114 -1.599193 4 C dyy Vector 135 Occ=0.000000D+00 E= 2.004415D+00 MO Center= 2.4D-01, -2.0D-01, 3.5D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.695540 7 N s 159 -4.331466 6 N s 11 -3.968383 1 C px 185 -3.852825 7 N px 68 -3.689109 3 N s 188 3.301363 7 N s 156 3.108437 6 N px 98 2.457956 4 C px 155 -2.352254 6 N s 97 2.050383 4 C s Vector 136 Occ=0.000000D+00 E= 2.026806D+00 MO Center= 4.0D-01, 3.5D-01, 2.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.589472 6 N s 68 -10.704271 3 N s 159 -10.557459 6 N s 184 -7.183348 7 N s 188 5.651743 7 N s 101 4.313013 4 C s 225 -4.146088 10 H s 160 3.960856 6 N px 72 3.829764 3 N s 14 -3.804045 1 C s Vector 137 Occ=0.000000D+00 E= 2.057134D+00 MO Center= -2.6D-01, -9.7D-01, -6.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.298369 7 N s 68 -5.572490 3 N s 11 -4.532081 1 C px 155 -3.570143 6 N s 97 3.281049 4 C s 185 -2.968106 7 N px 188 2.831670 7 N s 159 -2.576193 6 N s 156 2.017743 6 N px 215 1.870804 9 H s Vector 138 Occ=0.000000D+00 E= 2.139429D+00 MO Center= 3.8D-01, 1.1D-01, 4.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.670386 7 N s 159 -3.402934 6 N s 10 -3.192560 1 C s 186 -2.998360 7 N py 114 -2.958994 4 C dyy 68 2.808568 3 N s 99 2.514343 4 C py 184 2.499286 7 N s 172 2.439497 6 N dyy 130 -2.145677 5 O s Vector 139 Occ=0.000000D+00 E= 2.146385D+00 MO Center= 1.0D-01, 3.0D-01, -4.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 5.817055 9 H s 225 5.388045 10 H s 114 5.197608 4 C dyy 159 5.104063 6 N s 184 4.604005 7 N s 126 -4.319328 5 O s 82 -4.137860 3 N dxx 188 -3.718272 7 N s 101 -3.255346 4 C s 72 2.996994 3 N s Vector 140 Occ=0.000000D+00 E= 2.208493D+00 MO Center= -3.3D-01, -4.7D-01, -8.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.638616 2 O s 205 -5.549902 8 H s 42 2.834913 2 O pz 188 -2.602323 7 N s 10 2.330410 1 C s 40 -2.038584 2 O px 43 -2.044969 2 O s 115 1.985114 4 C dyz 55 -1.873635 2 O dxz 184 1.717353 7 N s Vector 141 Occ=0.000000D+00 E= 2.226710D+00 MO Center= 4.8D-01, -5.0D-01, 3.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.873012 7 N s 188 -10.992935 7 N s 68 -6.616617 3 N s 159 5.922535 6 N s 155 -5.475047 6 N s 101 -4.047320 4 C s 25 3.924585 1 C dxy 14 3.881200 1 C s 64 3.322407 3 N s 198 -3.295962 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.254308D+00 MO Center= -2.9D-01, -4.0D-01, -1.4D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.365647 2 O s 205 -5.166769 8 H s 184 -4.441850 7 N s 42 2.241309 2 O pz 10 2.143557 1 C s 115 -1.892979 4 C dyz 40 -1.856994 2 O px 188 1.834971 7 N s 68 1.709968 3 N s 25 -1.685440 1 C dxy Vector 143 Occ=0.000000D+00 E= 2.267548D+00 MO Center= 2.1D-01, -2.2D-01, -4.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.541252 7 N s 184 -3.869044 7 N s 215 3.107819 9 H s 12 -3.058926 1 C py 14 -2.831210 1 C s 39 -2.582167 2 O s 43 -2.549891 2 O s 155 -2.405544 6 N s 201 2.235524 7 N dyy 25 2.049182 1 C dxy Vector 144 Occ=0.000000D+00 E= 2.279712D+00 MO Center= 1.6D-02, -3.5D-01, -7.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.284681 6 N s 159 -3.944591 6 N s 27 2.854309 1 C dyy 114 -2.764583 4 C dyy 215 2.710268 9 H s 225 -2.587265 10 H s 199 2.155521 7 N dxy 170 2.109298 6 N dxy 24 -2.027065 1 C dxx 70 -1.945252 3 N py Vector 145 Occ=0.000000D+00 E= 2.374562D+00 MO Center= 2.2D-01, 1.8D-01, 3.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.106343 6 N s 188 -5.194870 7 N s 39 -4.786277 2 O s 225 -4.672400 10 H s 155 -4.458200 6 N s 72 -4.013790 3 N s 215 3.930662 9 H s 112 3.660111 4 C dxy 169 3.611680 6 N dxx 151 3.216961 6 N s Vector 146 Occ=0.000000D+00 E= 2.488018D+00 MO Center= -2.1D-01, -9.4D-01, 5.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.796479 2 O s 12 5.499473 1 C py 225 -4.576702 10 H s 41 3.641162 2 O py 156 2.912499 6 N px 27 -2.550591 1 C dyy 6 -2.386641 1 C s 11 2.350902 1 C px 169 2.328030 6 N dxx 157 2.203590 6 N py Vector 147 Occ=0.000000D+00 E= 2.610604D+00 MO Center= -2.1D-01, -9.2D-01, 2.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 4.003740 1 C dxy 205 -2.505523 8 H s 159 -2.399322 6 N s 188 2.348843 7 N s 99 -2.020177 4 C py 14 -1.841231 1 C s 12 -1.732350 1 C py 101 1.657557 4 C s 126 1.629449 5 O s 201 1.619533 7 N dyy Vector 148 Occ=0.000000D+00 E= 2.668985D+00 MO Center= -5.3D-03, 1.1D+00, -1.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.049652 4 C dxy 25 2.988489 1 C dxy 188 2.915850 7 N s 159 -2.821404 6 N s 14 -2.702913 1 C s 101 2.633098 4 C s 126 2.461562 5 O s 39 -2.113520 2 O s 12 -1.993942 1 C py 172 -1.944903 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.700098D+00 MO Center= -4.6D-01, 4.5D-01, 2.7D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.648638 5 O s 99 -5.421492 4 C py 39 -5.133294 2 O s 128 -4.584266 5 O py 12 -3.741557 1 C py 155 -3.576015 6 N s 114 -3.521296 4 C dyy 93 -3.443995 4 C s 184 2.776586 7 N s 41 -2.714103 2 O py Vector 150 Occ=0.000000D+00 E= 2.742851D+00 MO Center= -6.6D-01, -3.4D-01, 9.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.500243 5 O s 184 5.327365 7 N s 99 -5.163596 4 C py 128 -4.112151 5 O py 10 -3.414238 1 C s 93 -3.385658 4 C s 155 -2.995586 6 N s 12 -2.892078 1 C py 39 -2.888379 2 O s 114 -2.370473 4 C dyy Vector 151 Occ=0.000000D+00 E= 2.900977D+00 MO Center= -9.2D-02, 3.5D-01, -8.5D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.487767 4 C pz 69 1.450093 3 N px 215 1.131049 9 H s 10 -1.123927 1 C s 9 1.114433 1 C pz 92 -1.039599 4 C pz 73 1.012145 3 N px 97 -0.936075 4 C s 216 0.926885 9 H s 5 -0.784301 1 C pz Vector 152 Occ=0.000000D+00 E= 2.941569D+00 MO Center= -1.3D-01, -2.4D-01, -3.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.557352 7 N s 9 1.496360 1 C pz 11 1.226204 1 C px 96 -1.208708 4 C pz 126 -1.173453 5 O s 39 1.093356 2 O s 5 -0.996834 1 C pz 92 0.794065 4 C pz 70 -0.783735 3 N py 205 0.727090 8 H s Vector 153 Occ=0.000000D+00 E= 3.064229D+00 MO Center= -3.5D-01, 2.5D-01, -1.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.200577 9 H s 225 -4.176395 10 H s 69 3.826056 3 N px 156 3.662667 6 N px 159 -3.602526 6 N s 188 2.838621 7 N s 184 2.554955 7 N s 39 2.421559 2 O s 97 1.773853 4 C s 27 -1.759429 1 C dyy Vector 154 Occ=0.000000D+00 E= 3.175102D+00 MO Center= -1.4D-01, 1.8D-01, -6.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.987986 5 O s 39 5.683711 2 O s 184 -3.954442 7 N s 43 -3.117663 2 O s 10 2.235268 1 C s 159 2.195530 6 N s 130 -2.174023 5 O s 225 1.813196 10 H s 58 -1.591717 2 O dzz 140 -1.495090 5 O dxx Vector 155 Occ=0.000000D+00 E= 3.233046D+00 MO Center= -1.9D-01, 1.6D+00, -2.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.843557 5 O s 184 6.236465 7 N s 99 -5.579408 4 C py 155 -4.909821 6 N s 39 -4.568853 2 O s 157 3.096058 6 N py 156 2.769479 6 N px 143 -2.679124 5 O dyy 145 -2.689879 5 O dzz 122 -2.508803 5 O s Vector 156 Occ=0.000000D+00 E= 3.258648D+00 MO Center= -3.3D-01, -9.1D-01, -8.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.817598 2 O s 126 -4.183287 5 O s 12 2.808509 1 C py 43 -2.590355 2 O s 159 -2.230394 6 N s 101 2.215580 4 C s 114 2.176490 4 C dyy 58 -2.098780 2 O dzz 188 2.102739 7 N s 69 -2.088356 3 N px Vector 157 Occ=0.000000D+00 E= 3.290896D+00 MO Center= -4.6D-02, 6.0D-01, -2.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 -1.540159 4 C dxz 39 1.421887 2 O s 159 -1.308300 6 N s 113 1.031409 4 C dxz 188 1.022500 7 N s 184 0.988360 7 N s 225 -0.954764 10 H s 156 0.941613 6 N px 114 0.917183 4 C dyy 72 -0.854024 3 N s Vector 158 Occ=0.000000D+00 E= 3.326801D+00 MO Center= -1.8D-01, -6.7D-03, 6.1D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.322074 2 O s 10 1.979446 1 C s 68 -1.764368 3 N s 109 -1.137550 4 C dyz 43 -1.129083 2 O s 12 1.004889 1 C py 101 0.882390 4 C s 20 0.851249 1 C dxz 53 -0.740146 2 O dxx 26 -0.706015 1 C dxz Vector 159 Occ=0.000000D+00 E= 3.353526D+00 MO Center= -1.4D-01, -3.7D-01, -4.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.625024 1 C s 39 1.957368 2 O s 184 -1.938397 7 N s 69 -1.749265 3 N px 215 -1.570607 9 H s 12 1.485921 1 C py 159 -1.376930 6 N s 22 -1.135803 1 C dyz 225 -1.088188 10 H s 28 1.012117 1 C dyz Vector 160 Occ=0.000000D+00 E= 3.389362D+00 MO Center= -2.4D-01, 5.4D-01, -2.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.345984 4 C s 68 -4.339285 3 N s 99 -2.717964 4 C py 155 -2.615496 6 N s 159 -1.882194 6 N s 11 -1.539221 1 C px 69 -1.529515 3 N px 116 -1.454924 4 C dzz 184 1.445694 7 N s 39 1.375497 2 O s Vector 161 Occ=0.000000D+00 E= 3.419843D+00 MO Center= -2.0D-01, -4.6D-01, -3.2D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.151360 1 C s 184 -3.399562 7 N s 126 -2.051434 5 O s 12 1.964699 1 C py 188 -1.620166 7 N s 11 1.379674 1 C px 68 -1.323259 3 N s 99 1.228330 4 C py 205 1.202869 8 H s 225 -1.200617 10 H s Vector 162 Occ=0.000000D+00 E= 3.440292D+00 MO Center= -6.3D-02, 7.2D-02, -2.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.195907 6 N s 184 -4.591805 7 N s 68 3.178719 3 N s 99 2.803955 4 C py 126 -2.787967 5 O s 25 2.559297 1 C dxy 156 -2.510078 6 N px 97 -2.491546 4 C s 98 -2.472856 4 C px 11 2.387129 1 C px Vector 163 Occ=0.000000D+00 E= 3.478345D+00 MO Center= -1.3D-01, 1.1D-01, -1.1D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.726142 6 N s 112 1.483122 4 C dxy 68 -1.474915 3 N s 98 -1.396232 4 C px 126 -1.371407 5 O s 184 -1.298045 7 N s 22 1.255042 1 C dyz 109 1.200919 4 C dyz 28 -1.138013 1 C dyz 115 -1.110302 4 C dyz Vector 164 Occ=0.000000D+00 E= 3.544450D+00 MO Center= -9.6D-02, 3.5D-01, -6.4D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.570073 3 N s 69 2.423973 3 N px 112 -2.208993 4 C dxy 94 2.077526 4 C px 98 2.078414 4 C px 99 2.056794 4 C py 97 -1.981947 4 C s 39 1.859004 2 O s 72 1.837739 3 N s 70 1.824043 3 N py Vector 165 Occ=0.000000D+00 E= 3.554524D+00 MO Center= 9.1D-02, -3.8D-02, -1.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.032949 1 C s 72 -3.124809 3 N s 69 -2.958205 3 N px 68 -2.875822 3 N s 155 -2.643350 6 N s 159 2.640428 6 N s 215 -2.285610 9 H s 126 2.066228 5 O s 70 2.045507 3 N py 25 -1.770513 1 C dxy Vector 166 Occ=0.000000D+00 E= 3.575287D+00 MO Center= -1.8D-01, 2.5D-01, -9.3D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.286421 4 C s 70 -2.705561 3 N py 155 -2.640827 6 N s 10 -2.612223 1 C s 215 -2.026659 9 H s 99 -2.002132 4 C py 188 1.934228 7 N s 39 -1.736821 2 O s 126 1.714506 5 O s 72 -1.656436 3 N s Vector 167 Occ=0.000000D+00 E= 3.652626D+00 MO Center= 1.7D-01, -7.1D-01, -1.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.242175 7 N s 39 5.045175 2 O s 155 3.530997 6 N s 159 3.086999 6 N s 188 -2.895864 7 N s 126 -2.806251 5 O s 185 2.647456 7 N px 7 2.533904 1 C px 41 2.311347 2 O py 101 -2.192656 4 C s Vector 168 Occ=0.000000D+00 E= 3.674210D+00 MO Center= 2.7D-03, 3.0D-01, -2.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -3.682684 5 O s 10 3.588058 1 C s 184 -2.670734 7 N s 188 -2.486141 7 N s 159 2.013853 6 N s 215 -1.908430 9 H s 95 1.792493 4 C py 99 1.737667 4 C py 155 1.639878 6 N s 114 1.590221 4 C dyy Vector 169 Occ=0.000000D+00 E= 3.698511D+00 MO Center= 4.9D-01, 1.9D-01, -2.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.831876 2 O s 184 -1.997309 7 N s 10 -1.786423 1 C s 68 -1.727300 3 N s 8 1.643621 1 C py 97 -1.621044 4 C s 112 1.389460 4 C dxy 25 -1.107954 1 C dxy 155 1.031045 6 N s 126 1.020471 5 O s Vector 170 Occ=0.000000D+00 E= 3.766633D+00 MO Center= -3.6D-01, -1.7D-01, 9.0D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.756284 4 C s 10 2.198939 1 C s 68 -2.061209 3 N s 126 2.027660 5 O s 155 -1.953035 6 N s 99 -1.924648 4 C py 156 1.804340 6 N px 159 -1.335417 6 N s 225 -1.285204 10 H s 69 -1.080555 3 N px Vector 171 Occ=0.000000D+00 E= 3.793262D+00 MO Center= -8.7D-01, -1.9D+00, 4.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.713528 5 O s 159 -1.719857 6 N s 12 -1.571236 1 C py 10 -1.525186 1 C s 188 1.322060 7 N s 25 1.243435 1 C dxy 155 -1.133631 6 N s 184 1.065636 7 N s 190 0.868281 7 N py 68 0.861947 3 N s Vector 172 Occ=0.000000D+00 E= 3.861139D+00 MO Center= -4.5D-01, -2.3D-01, 2.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.409541 3 N s 99 3.762818 4 C py 126 -3.372734 5 O s 155 3.068275 6 N s 69 2.908141 3 N px 97 -2.809064 4 C s 72 2.487477 3 N s 10 -2.292183 1 C s 12 -2.143639 1 C py 156 -1.980546 6 N px Vector 173 Occ=0.000000D+00 E= 3.910236D+00 MO Center= 3.3D-01, 6.7D-01, 8.6D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.454727 4 C s 184 2.875829 7 N s 112 -2.040954 4 C dxy 226 -1.917714 10 H s 157 1.863277 6 N py 93 -1.757704 4 C s 188 1.730372 7 N s 111 -1.664765 4 C dxx 160 1.530146 6 N px 70 1.313807 3 N py Vector 174 Occ=0.000000D+00 E= 3.940364D+00 MO Center= -2.8D-02, -1.0D+00, 2.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.980484 3 N s 184 -2.807450 7 N s 155 2.776747 6 N s 99 2.500106 4 C py 126 -2.459202 5 O s 97 -2.187394 4 C s 188 -1.843469 7 N s 159 1.620574 6 N s 11 1.593601 1 C px 39 1.203171 2 O s Vector 175 Occ=0.000000D+00 E= 3.970998D+00 MO Center= 4.0D-01, -3.9D-01, 1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.650836 3 N s 69 1.958371 3 N px 155 1.692982 6 N s 99 1.638683 4 C py 126 -1.418955 5 O s 216 1.186852 9 H s 73 1.171624 3 N px 10 -1.084844 1 C s 8 -1.021372 1 C py 72 0.789631 3 N s Vector 176 Occ=0.000000D+00 E= 4.051617D+00 MO Center= -7.0D-02, 1.3D-01, -2.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.779431 3 N s 39 -2.104702 2 O s 25 1.856905 1 C dxy 69 1.617100 3 N px 216 1.489319 9 H s 12 -1.475867 1 C py 73 1.321977 3 N px 226 -1.296594 10 H s 72 1.138723 3 N s 99 1.135804 4 C py Vector 177 Occ=0.000000D+00 E= 4.077515D+00 MO Center= -5.3D-01, -2.1D-01, -1.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.263503 1 C s 72 -1.296131 3 N s 39 -1.282044 2 O s 25 1.216795 1 C dxy 69 -1.058116 3 N px 67 -1.033198 3 N pz 70 -0.957322 3 N py 71 0.957259 3 N pz 157 0.914768 6 N py 97 0.886382 4 C s Vector 178 Occ=0.000000D+00 E= 4.103149D+00 MO Center= 9.0D-01, 8.1D-02, 3.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 1.034326 6 N pz 157 -0.952067 6 N py 158 -0.942075 6 N pz 25 -0.899537 1 C dxy 184 -0.903725 7 N s 183 -0.871508 7 N pz 39 0.861568 2 O s 150 -0.790498 6 N pz 68 0.768223 3 N s 159 -0.740015 6 N s Vector 179 Occ=0.000000D+00 E= 4.139055D+00 MO Center= 6.0D-02, 3.1D-01, -1.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.567978 3 N s 98 -2.533500 4 C px 12 -2.456040 1 C py 155 2.439502 6 N s 97 -2.061626 4 C s 69 2.045372 3 N px 157 2.003517 6 N py 184 1.996803 7 N s 126 -1.985418 5 O s 156 -1.988639 6 N px Vector 180 Occ=0.000000D+00 E= 4.194652D+00 MO Center= -9.7D-01, -1.2D+00, 1.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.755920 4 C s 70 -2.192376 3 N py 72 -1.988603 3 N s 99 -1.834004 4 C py 157 1.680836 6 N py 206 -1.363409 8 H s 184 1.198770 7 N s 215 -1.178076 9 H s 101 1.121624 4 C s 98 -1.089396 4 C px Vector 181 Occ=0.000000D+00 E= 4.227244D+00 MO Center= 5.6D-01, -4.9D-02, 6.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.945376 6 N s 68 3.490378 3 N s 156 -2.315190 6 N px 114 -2.154317 4 C dyy 93 -2.047990 4 C s 99 2.013977 4 C py 69 2.001634 3 N px 226 1.964595 10 H s 27 -1.934571 1 C dyy 184 1.856656 7 N s Vector 182 Occ=0.000000D+00 E= 4.254144D+00 MO Center= -8.3D-01, -5.7D-01, 2.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.220501 1 C s 99 1.923144 4 C py 114 -1.685630 4 C dyy 14 1.613762 1 C s 24 -1.470120 1 C dxx 83 1.410463 3 N dxy 155 1.403171 6 N s 70 1.391070 3 N py 126 -1.194851 5 O s 25 1.183746 1 C dxy Vector 183 Occ=0.000000D+00 E= 4.310666D+00 MO Center= 5.9D-01, 6.1D-01, -8.1D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.387890 4 C s 68 -4.895228 3 N s 69 -3.480057 3 N px 156 3.327967 6 N px 155 -2.682433 6 N s 99 -2.428477 4 C py 10 2.386065 1 C s 114 2.385432 4 C dyy 112 -2.048574 4 C dxy 184 -1.699474 7 N s Vector 184 Occ=0.000000D+00 E= 4.871277D+00 MO Center= 2.9D-01, 6.0D-04, 1.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.115432 7 N s 80 1.221687 3 N dyz 11 -1.026875 1 C px 167 0.989592 6 N dyz 185 -0.839494 7 N px 86 -0.830730 3 N dyz 173 -0.830615 6 N dyz 97 0.790893 4 C s 7 -0.781227 1 C px 6 -0.756576 1 C s Vector 185 Occ=0.000000D+00 E= 4.903673D+00 MO Center= 1.1D+00, -5.1D-02, 3.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.229800 6 N dxz 10 -1.151742 1 C s 6 1.064167 1 C s 194 1.001023 7 N dxz 184 -0.936055 7 N s 196 0.884173 7 N dyz 171 -0.877715 6 N dxz 97 -0.845503 4 C s 24 0.820210 1 C dxx 68 0.784078 3 N s Vector 186 Occ=0.000000D+00 E= 4.910488D+00 MO Center= 8.9D-01, -2.7D-01, 8.8D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.153978 7 N s 6 3.051223 1 C s 24 2.333919 1 C dxx 27 2.060802 1 C dyy 185 1.816603 7 N px 181 1.804072 7 N px 10 -1.605804 1 C s 39 -1.493024 2 O s 198 -1.483014 7 N dxx 7 1.404027 1 C px Vector 187 Occ=0.000000D+00 E= 4.949322D+00 MO Center= 3.6D-01, -3.2D-01, 1.6D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.935855 1 C s 184 -1.968041 7 N s 97 -1.956558 4 C s 155 1.524046 6 N s 93 1.343121 4 C s 6 -1.241392 1 C s 66 -1.233334 3 N py 83 -1.181696 3 N dxy 196 1.121610 7 N dyz 95 -1.086885 4 C py Vector 188 Occ=0.000000D+00 E= 4.962629D+00 MO Center= 6.9D-01, -3.9D-01, -2.0D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.244270 1 C s 97 -1.804709 4 C s 184 -1.582236 7 N s 155 1.550159 6 N s 194 1.069802 7 N dxz 196 -1.036202 7 N dyz 6 -0.925221 1 C s 66 -0.858747 3 N py 93 0.861878 4 C s 200 -0.790252 7 N dxz Vector 189 Occ=0.000000D+00 E= 5.009696D+00 MO Center= 2.6D-01, 3.9D-01, 8.0D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.307536 4 C s 167 1.242806 6 N dyz 184 1.208179 7 N s 68 -1.180600 3 N s 80 -1.154185 3 N dyz 70 -1.086135 3 N py 86 1.061097 3 N dyz 155 -1.056647 6 N s 173 -1.048517 6 N dyz 99 -0.902921 4 C py Vector 190 Occ=0.000000D+00 E= 5.053140D+00 MO Center= -5.4D-01, -1.5D-02, -1.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.024607 7 N s 68 1.941592 3 N s 78 1.517025 3 N dxz 69 1.453148 3 N px 84 -1.414031 3 N dxz 10 -1.338661 1 C s 157 1.005638 6 N py 12 -0.933591 1 C py 27 -0.789884 1 C dyy 186 0.747693 7 N py Vector 191 Occ=0.000000D+00 E= 5.074591D+00 MO Center= 5.6D-01, 6.3D-02, 4.4D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.706690 7 N s 68 1.415017 3 N s 97 -1.420083 4 C s 10 -1.242861 1 C s 165 1.116529 6 N dxz 171 -1.105143 6 N dxz 194 -1.052028 7 N dxz 200 1.029920 7 N dxz 26 0.749977 1 C dxz 225 -0.701592 10 H s Vector 192 Occ=0.000000D+00 E= 5.088493D+00 MO Center= 1.4D-01, 4.4D-01, 3.0D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.051946 3 N s 184 2.344096 7 N s 188 -2.146018 7 N s 97 -2.096882 4 C s 157 2.040012 6 N py 159 1.875197 6 N s 186 1.651632 7 N py 126 1.530955 5 O s 155 -1.433089 6 N s 10 -1.105862 1 C s Vector 193 Occ=0.000000D+00 E= 5.111983D+00 MO Center= 1.4D-01, -4.0D-01, -2.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.002332 3 N s 184 2.241292 7 N s 10 -2.220764 1 C s 155 1.946336 6 N s 188 1.693882 7 N s 97 -1.633125 4 C s 185 -1.517543 7 N px 159 -1.420097 6 N s 215 -1.315078 9 H s 65 -1.009003 3 N px Vector 194 Occ=0.000000D+00 E= 5.125539D+00 MO Center= -3.1D-01, -3.7D-01, -4.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.914443 3 N s 69 1.752844 3 N px 99 1.503712 4 C py 215 1.489691 9 H s 64 -1.404390 3 N s 82 -1.328465 3 N dxx 184 -1.287145 7 N s 6 -1.156044 1 C s 155 -1.151313 6 N s 87 -1.043495 3 N dzz Vector 195 Occ=0.000000D+00 E= 5.140877D+00 MO Center= 5.2D-01, -2.2D-02, 4.3D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.489072 6 N s 170 -2.103069 6 N dxy 157 1.547471 6 N py 93 -1.534375 4 C s 156 -1.480963 6 N px 126 1.383079 5 O s 14 -1.375090 1 C s 98 -1.327897 4 C px 111 -1.251670 4 C dxx 101 1.240191 4 C s Vector 196 Occ=0.000000D+00 E= 5.206728D+00 MO Center= -4.0D-01, 2.1D+00, -2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.496272 5 O pz 121 -1.209273 5 O pz 129 -0.875083 5 O pz 10 0.769999 1 C s 84 -0.512759 3 N dxz 133 0.505593 5 O pz 104 -0.470208 4 C pz 171 0.466652 6 N dxz 78 0.427271 3 N dxz 43 -0.425113 2 O s Vector 197 Occ=0.000000D+00 E= 5.232394D+00 MO Center= -2.2D-01, 1.5D-01, 7.4D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.816615 7 N s 83 -2.763548 3 N dxy 99 -2.147073 4 C py 126 1.874746 5 O s 170 -1.799455 6 N dxy 77 1.598715 3 N dxy 12 -1.574929 1 C py 157 1.364727 6 N py 199 -1.252605 7 N dxy 43 -1.173143 2 O s Vector 198 Occ=0.000000D+00 E= 5.275763D+00 MO Center= 8.8D-01, -1.6D-01, 1.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.128673 6 N s 184 -5.807782 7 N s 159 -2.797807 6 N s 186 -2.603943 7 N py 12 2.238498 1 C py 39 2.014529 2 O s 188 1.924006 7 N s 199 1.748988 7 N dxy 190 1.393574 7 N py 99 1.368176 4 C py Vector 199 Occ=0.000000D+00 E= 5.309549D+00 MO Center= 8.4D-01, 2.1D-01, 2.2D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.026357 6 N s 184 -2.248218 7 N s 99 1.953389 4 C py 186 -1.327215 7 N py 126 -1.311255 5 O s 156 -1.303645 6 N px 130 -1.149236 5 O s 157 -1.146762 6 N py 172 -1.010065 6 N dyy 101 0.929917 4 C s Vector 200 Occ=0.000000D+00 E= 5.342516D+00 MO Center= -3.4D-01, -7.0D-01, -4.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.002924 7 N s 188 2.769943 7 N s 159 -2.619984 6 N s 101 2.265499 4 C s 11 -2.184631 1 C px 97 2.131154 4 C s 93 -1.682697 4 C s 185 -1.669030 7 N px 14 -1.655050 1 C s 83 1.310722 3 N dxy Vector 201 Occ=0.000000D+00 E= 5.388237D+00 MO Center= -2.2D-01, 1.1D+00, -1.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.374343 7 N s 10 2.223161 1 C s 159 1.799819 6 N s 14 1.647188 1 C s 11 1.357494 1 C px 70 -1.309309 3 N py 101 -1.249899 4 C s 98 -1.226145 4 C px 6 -1.109910 1 C s 97 -1.045834 4 C s Vector 202 Occ=0.000000D+00 E= 5.591206D+00 MO Center= 8.8D-01, -4.6D-01, 1.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.527577 7 N s 155 -3.295522 6 N s 159 3.279028 6 N s 188 -3.057382 7 N s 25 2.215910 1 C dxy 97 -2.173987 4 C s 101 -2.173205 4 C s 180 -1.893869 7 N s 225 1.571705 10 H s 14 1.544759 1 C s Vector 203 Occ=0.000000D+00 E= 5.726429D+00 MO Center= 2.1D-01, 2.4D-01, 9.6D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.615080 9 H s 72 2.378281 3 N s 112 -2.104016 4 C dxy 184 1.828171 7 N s 159 -1.798056 6 N s 152 1.781125 6 N px 10 -1.680122 1 C s 225 -1.671388 10 H s 65 1.501065 3 N px 69 1.453233 3 N px Vector 204 Occ=0.000000D+00 E= 5.794864D+00 MO Center= 1.1D-01, 2.6D-01, -5.4D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.576454 7 N s 159 -2.152376 6 N s 98 1.738470 4 C px 114 -1.710421 4 C dyy 112 -1.573453 4 C dxy 156 1.579283 6 N px 126 1.539172 5 O s 170 1.471081 6 N dxy 97 1.423336 4 C s 225 -1.420031 10 H s Vector 205 Occ=0.000000D+00 E= 5.840520D+00 MO Center= -2.6D-01, -1.5D+00, 2.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.163222 7 N s 25 -1.765953 1 C dxy 11 -1.474563 1 C px 159 -1.417059 6 N s 38 1.311574 2 O pz 205 -1.212182 8 H s 27 -1.043343 1 C dyy 101 1.028159 4 C s 188 1.018521 7 N s 70 1.006775 3 N py Vector 206 Occ=0.000000D+00 E= 5.910174D+00 MO Center= -1.4D-01, -2.3D-01, -1.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.745889 6 N s 112 2.062405 4 C dxy 184 -1.854862 7 N s 27 -1.666351 1 C dyy 7 1.578180 1 C px 11 1.374698 1 C px 114 -1.329215 4 C dyy 82 1.200356 3 N dxx 188 -1.180114 7 N s 170 1.152607 6 N dxy Vector 207 Occ=0.000000D+00 E= 5.980575D+00 MO Center= 2.2D-01, 3.8D-01, 2.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.852704 3 N s 225 3.164238 10 H s 215 -2.749519 9 H s 155 -2.702878 6 N s 170 -2.240633 6 N dxy 82 1.735093 3 N dxx 156 -1.614505 6 N px 159 1.520227 6 N s 226 1.527169 10 H s 160 -1.454882 6 N px Vector 208 Occ=0.000000D+00 E= 6.214628D+00 MO Center= -3.1D-01, -1.7D+00, -7.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.191864 3 N s 155 1.922871 6 N s 27 -1.835871 1 C dyy 37 1.635309 2 O py 8 1.482928 1 C py 25 -1.352768 1 C dxy 7 1.125395 1 C px 170 1.122322 6 N dxy 36 1.109021 2 O px 12 -0.989764 1 C py Vector 209 Occ=0.000000D+00 E= 6.599490D+00 MO Center= -3.5D-01, 1.8D+00, -2.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.407653 4 C dyy 95 2.860040 4 C py 124 2.382990 5 O py 93 2.192814 4 C s 112 -2.163409 4 C dxy 126 -1.736795 5 O s 143 -1.688141 5 O dyy 155 -1.540401 6 N s 128 1.488496 5 O py 159 1.253457 6 N s Vector 210 Occ=0.000000D+00 E= 6.843259D+00 MO Center= -4.7D-01, 2.3D+00, -3.0D-02, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.879541 5 O dxz 142 -0.983942 5 O dxz 138 0.553008 5 O dyz 113 0.503528 4 C dxz 144 -0.289600 5 O dyz 86 0.231825 3 N dyz 173 -0.168742 6 N dyz 171 0.165355 6 N dxz 158 -0.147734 6 N pz 188 0.145400 7 N s Vector 211 Occ=0.000000D+00 E= 6.899368D+00 MO Center= -5.1D-01, -4.8D-01, -9.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.853735 4 C dyy 188 -0.753937 7 N s 126 -0.721317 5 O s 112 -0.695708 4 C dxy 49 -0.690641 2 O dxz 52 -0.659132 2 O dzz 12 0.602787 1 C py 47 0.598649 2 O dxx 95 0.594669 4 C py 159 0.592956 6 N s Vector 212 Occ=0.000000D+00 E= 6.911441D+00 MO Center= -4.9D-01, 5.3D-01, -7.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 -0.991883 4 C dyy 112 0.966826 4 C dxy 134 0.723177 5 O dxx 126 0.717969 5 O s 139 -0.695674 5 O dzz 85 -0.621963 3 N dyy 95 -0.602981 4 C py 47 0.554317 2 O dxx 24 0.550097 1 C dxx 52 -0.520483 2 O dzz Vector 213 Occ=0.000000D+00 E= 7.012020D+00 MO Center= -5.4D-01, -2.0D+00, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.841622 2 O dyz 184 -1.641829 7 N s 57 -1.326615 2 O dyz 11 0.971961 1 C px 39 -0.963861 2 O s 68 0.826982 3 N s 42 -0.747646 2 O pz 205 0.687939 8 H s 27 0.643761 1 C dyy 28 -0.582932 1 C dyz Vector 214 Occ=0.000000D+00 E= 7.088477D+00 MO Center= -4.7D-01, 2.1D+00, -3.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.897994 5 O dyz 144 -1.419007 5 O dyz 115 -0.999827 4 C dyz 129 0.538638 5 O pz 136 -0.539220 5 O dxz 51 0.407116 2 O dyz 142 0.404917 5 O dxz 113 0.329420 4 C dxz 57 -0.317076 2 O dyz 84 -0.273321 3 N dxz Vector 215 Occ=0.000000D+00 E= 7.124717D+00 MO Center= -5.4D-01, -2.2D+00, -1.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.510200 2 O s 25 -2.034848 1 C dxy 184 -1.220631 7 N s 49 1.154943 2 O dxz 205 -0.974818 8 H s 48 0.922908 2 O dxy 24 -0.867612 1 C dxx 40 -0.829831 2 O px 41 0.817901 2 O py 99 0.814347 4 C py Vector 216 Occ=0.000000D+00 E= 7.257392D+00 MO Center= -5.3D-01, -1.0D+00, -9.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.169043 2 O s 126 2.557314 5 O s 27 -1.689861 1 C dyy 48 -1.453644 2 O dxy 54 1.412038 2 O dxy 114 -1.347800 4 C dyy 159 -1.343378 6 N s 6 -1.290038 1 C s 128 -1.231124 5 O py 41 1.214845 2 O py Vector 217 Occ=0.000000D+00 E= 7.306554D+00 MO Center= -4.6D-01, 2.3D+00, -3.0D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.468681 4 C dxy 135 -1.705459 5 O dxy 141 1.629724 5 O dxy 127 -1.021943 5 O px 184 -1.017854 7 N s 159 0.868697 6 N s 111 -0.734276 4 C dxx 114 0.694933 4 C dyy 64 -0.669050 3 N s 39 -0.635930 2 O s Vector 218 Occ=0.000000D+00 E= 7.355250D+00 MO Center= -4.9D-01, 7.8D-01, -5.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.191045 5 O s 39 -3.834664 2 O s 99 -3.010399 4 C py 128 -2.599465 5 O py 114 -2.492846 4 C dyy 184 2.373368 7 N s 12 -1.905088 1 C py 159 -1.896008 6 N s 111 -1.786516 4 C dxx 93 -1.644468 4 C s Vector 219 Occ=0.000000D+00 E= 7.434291D+00 MO Center= -5.4D-01, -2.0D+00, -1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.110488 2 O s 126 -2.840584 5 O s 12 2.423122 1 C py 41 2.351259 2 O py 27 -1.523932 1 C dyy 6 -1.470055 1 C s 99 1.365973 4 C py 14 1.358432 1 C s 114 1.317308 4 C dyy 205 1.293104 8 H s Vector 220 Occ=0.000000D+00 E= 8.783064D+00 MO Center= -8.9D-02, -8.2D-01, -3.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.945715 1 C s 6 5.494405 1 C s 97 3.532851 4 C s 18 -3.073378 1 C dxx 23 -3.076460 1 C dzz 21 -3.043080 1 C dyy 27 -3.000060 1 C dyy 24 -2.982185 1 C dxx 29 -2.887546 1 C dzz 72 -2.095357 3 N s Vector 221 Occ=0.000000D+00 E= 8.871896D+00 MO Center= -1.3D-01, 1.0D+00, -4.6D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.954392 4 C s 93 5.428484 4 C s 159 -3.804974 6 N s 188 3.225782 7 N s 114 -3.203232 4 C dyy 108 -3.047317 4 C dyy 110 -3.009978 4 C dzz 105 -2.981813 4 C dxx 116 -2.832657 4 C dzz 111 -2.798916 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.272826D+01 MO Center= 1.1D+00, -1.4D-01, 2.2D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.006286 7 N s 155 -5.953128 6 N s 188 -5.072965 7 N s 180 4.840666 7 N s 159 4.470824 6 N s 151 -3.896674 6 N s 14 2.794456 1 C s 101 -2.518762 4 C s 192 -2.461518 7 N dxx 197 -2.472356 7 N dzz Vector 223 Occ=0.000000D+00 E= 1.279937D+01 MO Center= -8.9D-01, 4.7D-02, -4.1D-03, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.637676 3 N s 64 6.471200 3 N s 81 -3.267874 3 N dzz 79 -3.227746 3 N dyy 76 -3.202617 3 N dxx 82 -2.980296 3 N dxx 85 -2.907804 3 N dyy 87 -2.800055 3 N dzz 72 -1.962403 3 N s 60 -1.882662 3 N s Vector 224 Occ=0.000000D+00 E= 1.286935D+01 MO Center= 1.1D+00, 8.0D-02, 2.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.246181 6 N s 155 4.994697 6 N s 180 4.670787 7 N s 184 3.996279 7 N s 166 -2.533158 6 N dyy 168 -2.491853 6 N dzz 163 -2.452181 6 N dxx 172 -2.156470 6 N dyy 195 -2.164901 7 N dyy 197 -2.089391 7 N dzz Vector 225 Occ=0.000000D+00 E= 1.767458D+01 MO Center= -5.4D-01, -1.7D+00, -1.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.220426 2 O s 39 6.047732 2 O s 47 -3.120412 2 O dxx 50 -3.127747 2 O dyy 52 -3.116276 2 O dzz 122 2.739555 5 O s 53 -2.611917 2 O dxx 56 -2.617280 2 O dyy 58 -2.606606 2 O dzz 43 -2.423997 2 O s Vector 226 Occ=0.000000D+00 E= 1.777953D+01 MO Center= -4.8D-01, 1.8D+00, -4.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.892215 5 O s 122 6.976853 5 O s 137 -3.134532 5 O dyy 134 -3.115682 5 O dxx 139 -3.121535 5 O dzz 39 -3.026779 2 O s 99 -2.801044 4 C py 140 -2.765224 5 O dxx 145 -2.760249 5 O dzz 143 -2.623936 5 O dyy Vector 227 Occ=0.000000D+00 E= 3.576182D+01 MO Center= -1.1D-01, 7.8D-01, -5.2D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.236565 4 C s 93 4.678391 4 C s 159 -4.540949 6 N s 89 -4.150434 4 C s 10 -4.076536 1 C s 188 4.035337 7 N s 111 -3.103569 4 C dxx 114 -3.098700 4 C dyy 116 -3.061125 4 C dzz 110 -2.619153 4 C dzz Vector 228 Occ=0.000000D+00 E= 3.581750D+01 MO Center= -9.3D-02, -6.1D-01, -3.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.741173 1 C s 97 6.030752 4 C s 6 4.783107 1 C s 2 -4.159093 1 C s 29 -3.092666 1 C dzz 27 -2.943130 1 C dyy 24 -2.879755 1 C dxx 23 -2.622939 1 C dzz 72 -2.623744 3 N s 18 -2.524446 1 C dxx Vector 229 Occ=0.000000D+00 E= 5.021907D+01 MO Center= 8.2D-01, -2.8D-01, 1.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.667134 7 N s 180 4.172305 7 N s 188 -3.608279 7 N s 176 -3.451996 7 N s 68 3.144890 3 N s 155 3.034909 6 N s 151 2.700235 6 N s 147 -2.146629 6 N s 201 -2.127470 7 N dyy 203 -2.070308 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.118238D+01 MO Center= 6.9D-01, -2.0D-02, 1.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.048482 7 N s 155 6.443365 6 N s 188 5.533562 7 N s 68 4.685334 3 N s 159 -4.596197 6 N s 101 3.013729 4 C s 180 -2.960361 7 N s 147 -2.815461 6 N s 176 2.817612 7 N s 14 -2.716651 1 C s Vector 231 Occ=0.000000D+00 E= 5.126435D+01 MO Center= -1.5D-01, 2.9D-01, 1.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.503143 3 N s 155 -5.206623 6 N s 64 3.875069 3 N s 159 3.714858 6 N s 60 -3.568390 3 N s 151 -3.000160 6 N s 147 2.772793 6 N s 72 -2.654014 3 N s 82 -2.634705 3 N dxx 85 -2.478560 3 N dyy Vector 232 Occ=0.000000D+00 E= 6.704293D+01 MO Center= -5.0D-01, 3.1D-01, -8.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.528571 5 O s 39 3.862810 2 O s 122 3.821039 5 O s 35 3.539738 2 O s 118 -3.244230 5 O s 31 -2.884299 2 O s 117 2.030787 5 O s 140 -1.906792 5 O dxx 145 -1.910079 5 O dzz 143 -1.855908 5 O dyy Vector 233 Occ=0.000000D+00 E= 6.738393D+01 MO Center= -5.1D-01, -2.5D-01, -9.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.970451 5 O s 39 5.495709 2 O s 35 3.842105 2 O s 31 -3.269903 2 O s 122 -3.260758 5 O s 118 2.898544 5 O s 184 -2.597456 7 N s 99 2.430118 4 C py 155 2.209398 6 N s 30 2.036544 2 O s center of mass -------------- x = -0.01431884 y = 0.03524518 z = -0.04051624 moments of inertia (a.u.) ------------------ 804.521837589523 -17.682904727038 -7.597223015963 -17.682904727038 238.086188202482 -11.248058763128 -7.597223015963 -11.248058763128 1037.378124407052 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.653351 0.524634 0.524634 -1.702618 1 0 1 0 -0.934841 -0.777392 -0.777392 0.619943 1 0 0 1 0.377558 1.008162 1.008162 -1.638765 2 2 0 0 -24.180291 -78.785983 -78.785983 133.391675 2 1 1 0 7.244675 -5.226395 -5.226395 17.697465 2 1 0 1 -0.701045 -2.098424 -2.098424 3.495803 2 0 2 0 -36.309789 -225.464511 -225.464511 414.619233 2 0 1 1 -2.489618 -2.700650 -2.700650 2.911683 2 0 0 2 -29.249567 -15.694931 -15.694931 2.140296 Line search: step= 1.00 grad=-9.3D-05 hess= 2.0D-05 energy= -392.700977 mode=downhill new step= 2.39 predicted energy= -392.701014 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 6 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.10623802 -1.02815491 -0.04767017 2 O 8.0000 -0.58228925 -2.28128685 -0.15670642 3 N 7.0000 -0.93088427 0.06844636 -0.01641426 4 C 6.0000 -0.12122341 1.21140545 0.00019520 5 O 8.0000 -0.45874974 2.36791080 -0.03418610 6 N 7.0000 1.12933788 0.65751457 0.04907112 7 N 7.0000 1.13592378 -0.72126350 0.01261938 8 H 1.0000 -1.04770483 -2.53173225 0.64762547 9 H 1.0000 -1.91083080 0.08788768 -0.23748650 10 H 1.0000 1.99166458 1.16952078 0.05060107 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.2839606205 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -2.4931339996 1.0413391647 -1.9545740653 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 592.2 Time prior to 1st pass: 592.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.6980433048 -6.95D+02 5.85D-04 2.02D-02 599.4 d= 0,ls=0.0,diis 2 -392.7008507506 -2.81D-03 1.33D-04 5.29D-04 606.4 d= 0,ls=0.0,diis 3 -392.7009708412 -1.20D-04 3.34D-05 6.14D-05 613.5 d= 0,ls=0.0,diis 4 -392.7009755061 -4.66D-06 1.66D-05 4.10D-05 620.3 d= 0,ls=0.0,diis 5 -392.7009796492 -4.14D-06 4.91D-06 2.01D-06 627.3 d= 0,ls=0.0,diis 6 -392.7009798643 -2.15D-07 2.01D-06 2.86D-07 634.3 Total DFT energy = -392.700979864277 One electron energy = -1133.667952771587 Coulomb energy = 488.500790457387 Exchange-Corr. energy = -49.817778170596 Nuclear repulsion energy = 302.283960620519 Numeric. integr. density = 51.999998720825 Total iterative time = 42.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.969649D+01 MO Center= -5.8D-01, -2.3D+00, -1.6D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553976 2 O s 31 0.464435 2 O s Vector 2 Occ=2.000000D+00 E=-1.960507D+01 MO Center= -4.6D-01, 2.4D+00, -3.4D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553964 5 O s 118 0.464541 5 O s 126 0.029475 5 O s Vector 3 Occ=2.000000D+00 E=-1.482694D+01 MO Center= 1.1D+00, 6.6D-01, 4.9D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560353 6 N s 147 0.458807 6 N s 155 0.038902 6 N s Vector 4 Occ=2.000000D+00 E=-1.482078D+01 MO Center= -9.3D-01, 6.8D-02, -1.6D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560344 3 N s 60 0.458811 3 N s 68 0.037913 3 N s Vector 5 Occ=2.000000D+00 E=-1.479827D+01 MO Center= 1.1D+00, -7.2D-01, 1.3D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560361 7 N s 176 0.458773 7 N s 184 0.041235 7 N s 188 -0.030993 7 N s Vector 6 Occ=2.000000D+00 E=-1.069254D+01 MO Center= -1.2D-01, 1.2D+00, 2.0D-04, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566469 4 C s 89 0.453273 4 C s 97 0.068331 4 C s 93 0.026744 4 C s Vector 7 Occ=2.000000D+00 E=-1.069176D+01 MO Center= -1.1D-01, -1.0D+00, -4.8D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566464 1 C s 2 0.453231 1 C s 10 0.067408 1 C s 6 0.028053 1 C s Vector 8 Occ=2.000000D+00 E=-1.252972D+00 MO Center= -2.2D-01, -1.1D+00, -2.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.361175 2 O s 39 0.221135 2 O s 6 0.211037 1 C s 64 0.175496 3 N s 180 0.163960 7 N s 151 0.162021 6 N s 31 -0.123572 2 O s 93 0.118893 4 C s 10 0.091801 1 C s 2 -0.087528 1 C s Vector 9 Occ=2.000000D+00 E=-1.208901D+00 MO Center= -1.6D-01, -1.7D-01, -9.7D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.323109 2 O s 39 0.234633 2 O s 122 -0.220328 5 O s 151 -0.212128 6 N s 93 -0.195509 4 C s 126 -0.169516 5 O s 64 -0.132543 3 N s 180 -0.111343 7 N s 31 -0.110777 2 O s 97 -0.089000 4 C s Vector 10 Occ=2.000000D+00 E=-1.151020D+00 MO Center= -3.6D-02, 1.1D+00, -1.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.393761 5 O s 126 0.261929 5 O s 180 -0.202410 7 N s 151 -0.168009 6 N s 118 -0.135553 5 O s 35 0.131082 2 O s 93 0.116379 4 C s 95 0.109686 4 C py 91 0.093428 4 C py 117 -0.087556 5 O s Vector 11 Occ=2.000000D+00 E=-1.048025D+00 MO Center= -2.9D-01, 9.6D-02, -2.8D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.425063 3 N s 151 -0.227788 6 N s 68 0.179040 3 N s 180 -0.169366 7 N s 60 -0.145976 3 N s 155 -0.123076 6 N s 59 -0.094027 3 N s 184 -0.085565 7 N s 147 0.080471 6 N s 122 -0.079937 5 O s Vector 12 Occ=2.000000D+00 E=-9.434618D-01 MO Center= 6.1D-01, -2.0D-04, 1.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.301051 6 N s 180 -0.295442 7 N s 6 -0.219986 1 C s 155 0.147354 6 N s 122 -0.137582 5 O s 93 0.135206 4 C s 184 -0.124528 7 N s 147 -0.101567 6 N s 176 0.098992 7 N s 35 0.097852 2 O s Vector 13 Occ=2.000000D+00 E=-7.676521D-01 MO Center= 1.2D-01, 3.4D-01, -1.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.268644 4 C s 152 -0.199779 6 N px 65 0.162480 3 N px 215 -0.142616 9 H s 225 -0.139557 10 H s 148 -0.137026 6 N px 61 0.113313 3 N px 64 -0.110158 3 N s 95 -0.102298 4 C py 214 -0.102406 9 H s Vector 14 Occ=2.000000D+00 E=-7.510547D-01 MO Center= -2.6D-01, -8.6D-01, -2.3D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.280503 1 C s 37 0.179618 2 O py 180 -0.172088 7 N s 66 -0.142055 3 N py 153 0.135088 6 N py 33 0.121395 2 O py 94 0.115541 4 C px 41 0.113026 2 O py 205 -0.113384 8 H s 204 -0.098627 8 H s Vector 15 Occ=2.000000D+00 E=-6.887541D-01 MO Center= -5.2D-01, -6.4D-01, -2.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 -0.201110 3 N py 8 0.186458 1 C py 36 -0.148655 2 O px 93 -0.145752 4 C s 62 -0.132878 3 N py 4 0.123167 1 C py 65 0.120372 3 N px 70 -0.112758 3 N py 205 0.112985 8 H s 7 -0.112179 1 C px Vector 16 Occ=2.000000D+00 E=-6.249054D-01 MO Center= 1.2D-01, -5.3D-01, 2.4D-05, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.189174 6 N py 182 -0.164763 7 N py 38 0.163119 2 O pz 7 0.130212 1 C px 149 0.124254 6 N py 65 -0.120840 3 N px 42 0.112388 2 O pz 34 0.111004 2 O pz 205 0.111495 8 H s 181 -0.110617 7 N px Vector 17 Occ=2.000000D+00 E=-6.023772D-01 MO Center= -1.9D-02, 3.2D-01, -9.2D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.189393 6 N px 94 -0.172940 4 C px 65 0.161333 3 N px 215 -0.154494 9 H s 148 0.126839 6 N px 225 0.127242 10 H s 67 0.118429 3 N pz 90 -0.115436 4 C px 156 0.109340 6 N px 61 0.107852 3 N px Vector 18 Occ=2.000000D+00 E=-5.838946D-01 MO Center= 3.1D-01, -1.6D-02, -1.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.151234 6 N px 225 0.150336 10 H s 37 -0.136334 2 O py 96 -0.121617 4 C pz 65 0.119280 3 N px 8 0.117764 1 C py 153 0.118150 6 N py 154 -0.117700 6 N pz 67 -0.107841 3 N pz 183 -0.106032 7 N pz Vector 19 Occ=2.000000D+00 E=-5.406660D-01 MO Center= -3.1D-01, 6.9D-02, -8.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.202926 5 O s 124 0.192067 5 O py 38 -0.183231 2 O pz 39 0.183708 2 O s 93 -0.157278 4 C s 122 0.157298 5 O s 37 -0.155674 2 O py 120 0.135438 5 O py 42 -0.133701 2 O pz 35 0.131409 2 O s Vector 20 Occ=2.000000D+00 E=-5.272938D-01 MO Center= -4.4D-01, 8.7D-01, -1.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 0.238598 5 O py 126 0.239206 5 O s 122 0.190549 5 O s 95 -0.180192 4 C py 38 0.170503 2 O pz 120 0.169276 5 O py 128 0.153783 5 O py 42 0.129074 2 O pz 39 -0.124421 2 O s 93 -0.119526 4 C s Vector 21 Occ=2.000000D+00 E=-4.609479D-01 MO Center= -3.5D-01, -1.2D+00, -7.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.314738 2 O px 40 0.276899 2 O px 32 0.212011 2 O px 37 -0.162118 2 O py 41 -0.160905 2 O py 125 -0.121388 5 O pz 33 -0.109867 2 O py 159 -0.107598 6 N s 129 -0.102816 5 O pz 96 -0.098217 4 C pz Vector 22 Occ=2.000000D+00 E=-4.373687D-01 MO Center= 8.7D-02, 1.8D-01, -3.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.229640 5 O pz 183 -0.201682 7 N pz 129 0.194704 5 O pz 187 -0.166346 7 N pz 36 0.156955 2 O px 121 0.153706 5 O pz 40 0.148716 2 O px 154 -0.139205 6 N pz 96 0.137939 4 C pz 38 0.130244 2 O pz Vector 23 Occ=2.000000D+00 E=-4.259228D-01 MO Center= 8.4D-01, -1.6D-01, -4.2D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.267127 7 N px 180 0.249052 7 N s 185 0.225374 7 N px 184 0.218078 7 N s 177 0.187272 7 N px 123 0.146523 5 O px 182 -0.143343 7 N py 6 -0.138480 1 C s 127 0.124832 5 O px 151 -0.125171 6 N s Vector 24 Occ=2.000000D+00 E=-4.030270D-01 MO Center= -2.5D-01, 5.6D-02, 1.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.313153 3 N pz 71 0.283375 3 N pz 154 -0.216520 6 N pz 63 0.202101 3 N pz 158 -0.196449 6 N pz 150 -0.138936 6 N pz 9 0.106551 1 C pz 38 -0.104979 2 O pz 125 -0.094091 5 O pz 42 -0.082087 2 O pz Vector 25 Occ=2.000000D+00 E=-3.569015D-01 MO Center= -1.4D-01, 1.5D+00, -2.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.352094 5 O px 127 0.320530 5 O px 119 0.238763 5 O px 184 -0.171572 7 N s 66 0.139355 3 N py 112 0.136470 4 C dxy 159 -0.120713 6 N s 181 -0.110947 7 N px 182 0.101674 7 N py 152 0.098962 6 N px Vector 26 Occ=2.000000D+00 E=-2.976305D-01 MO Center= 3.1D-01, 3.9D-01, 5.7D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 -0.241968 6 N pz 154 -0.234712 6 N pz 125 0.228061 5 O pz 183 0.215228 7 N pz 129 0.211005 5 O pz 187 0.209440 7 N pz 9 0.183900 1 C pz 13 0.165653 1 C pz 121 0.153144 5 O pz 150 -0.152974 6 N pz Vector 27 Occ=0.000000D+00 E=-2.121446D-02 MO Center= -1.8D+00, -2.0D+00, 8.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 -1.492635 8 H s 188 1.445460 7 N s 217 -0.987877 9 H s 16 -0.923619 1 C py 101 0.917326 4 C s 72 0.490232 3 N s 15 -0.444062 1 C px 14 -0.392607 1 C s 103 -0.345573 4 C py 206 -0.346157 8 H s Vector 28 Occ=0.000000D+00 E= 5.735197D-03 MO Center= 7.9D-01, 5.2D-01, -4.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.825910 10 H s 188 -1.200492 7 N s 207 -1.184892 8 H s 217 1.165463 9 H s 160 -0.917120 6 N px 72 -0.825323 3 N s 14 0.786933 1 C s 161 -0.692827 6 N py 226 0.653645 10 H s 101 -0.511488 4 C s Vector 29 Occ=0.000000D+00 E= 1.211607D-02 MO Center= -4.7D-01, 1.4D-01, -2.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.493486 9 H s 227 -1.807515 10 H s 14 -1.642358 1 C s 188 1.538250 7 N s 73 1.527145 3 N px 160 1.264774 6 N px 207 -0.825378 8 H s 216 0.783736 9 H s 102 0.715376 4 C px 10 -0.688114 1 C s Vector 30 Occ=0.000000D+00 E= 3.924123D-02 MO Center= -4.0D-01, -5.9D-01, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.542320 1 C py 14 2.206171 1 C s 159 1.610869 6 N s 17 1.409935 1 C pz 72 -1.387134 3 N s 188 -1.215514 7 N s 97 1.154119 4 C s 103 1.082327 4 C py 73 -1.033164 3 N px 101 -0.922402 4 C s Vector 31 Occ=0.000000D+00 E= 4.624025D-02 MO Center= 8.2D-02, -5.3D-01, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.948790 1 C s 101 4.731718 4 C s 72 -3.019170 3 N s 188 -2.396732 7 N s 159 -2.116053 6 N s 10 1.800415 1 C s 227 -1.465209 10 H s 207 -1.384257 8 H s 97 1.301035 4 C s 130 -1.197397 5 O s Vector 32 Occ=0.000000D+00 E= 5.597759D-02 MO Center= 3.7D-01, -3.3D-01, -2.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.405474 1 C py 103 1.202006 4 C py 130 -1.133918 5 O s 15 -0.915111 1 C px 188 0.857542 7 N s 17 -0.747948 1 C pz 190 -0.651735 7 N py 217 -0.614320 9 H s 72 -0.586378 3 N s 97 0.572425 4 C s Vector 33 Occ=0.000000D+00 E= 6.175581D-02 MO Center= 5.0D-01, 1.1D-01, -1.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.647102 1 C px 188 -2.082163 7 N s 101 -1.782523 4 C s 130 1.745623 5 O s 103 -1.682382 4 C py 16 -1.658836 1 C py 72 1.476621 3 N s 217 1.480799 9 H s 14 -1.236478 1 C s 102 -1.093884 4 C px Vector 34 Occ=0.000000D+00 E= 6.541415D-02 MO Center= -1.0D+00, -1.9D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.011396 3 N s 15 4.154694 1 C px 14 -3.792649 1 C s 130 -2.228475 5 O s 103 2.188483 4 C py 207 1.818879 8 H s 102 -1.772420 4 C px 74 -1.400769 3 N py 43 1.201407 2 O s 190 1.140830 7 N py Vector 35 Occ=0.000000D+00 E= 7.834995D-02 MO Center= -2.5D-01, 2.3D-01, -8.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.015628 1 C py 101 -2.615968 4 C s 14 2.301813 1 C s 72 -1.928441 3 N s 188 -1.913146 7 N s 104 -1.862672 4 C pz 17 1.562521 1 C pz 43 1.450528 2 O s 159 1.168118 6 N s 207 0.827724 8 H s Vector 36 Occ=0.000000D+00 E= 8.349276D-02 MO Center= -1.4D-01, 9.0D-01, 5.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.149894 4 C s 159 -3.148392 6 N s 16 -2.258250 1 C py 188 2.147480 7 N s 102 1.724632 4 C px 104 1.252587 4 C pz 15 -1.129210 1 C px 14 -1.109863 1 C s 207 -0.784503 8 H s 74 0.693890 3 N py Vector 37 Occ=0.000000D+00 E= 9.513772D-02 MO Center= -4.4D-01, -4.4D-01, 5.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.418771 1 C s 101 -7.622497 4 C s 159 5.303923 6 N s 103 4.389066 4 C py 188 -3.645193 7 N s 207 -3.323820 8 H s 72 2.910864 3 N s 43 -2.658303 2 O s 160 -2.561682 6 N px 16 -2.110774 1 C py Vector 38 Occ=0.000000D+00 E= 1.043771D-01 MO Center= -3.6D-01, 8.2D-01, 2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 7.078624 4 C px 159 -6.781292 6 N s 72 5.167639 3 N s 217 3.786433 9 H s 14 -3.556626 1 C s 15 3.189230 1 C px 227 -2.804199 10 H s 101 2.743317 4 C s 43 1.844388 2 O s 188 -1.466475 7 N s Vector 39 Occ=0.000000D+00 E= 1.172846D-01 MO Center= 2.3D-01, -7.5D-02, -3.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.280349 4 C s 14 -18.888195 1 C s 188 17.730732 7 N s 159 -14.915901 6 N s 16 -10.828531 1 C py 103 -8.657848 4 C py 161 4.406315 6 N py 190 4.290349 7 N py 43 -2.493826 2 O s 189 -2.280817 7 N px Vector 40 Occ=0.000000D+00 E= 1.313972D-01 MO Center= -6.6D-01, -2.4D-02, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -4.733643 4 C s 73 4.501305 3 N px 14 2.921565 1 C s 10 -2.071429 1 C s 217 1.859198 9 H s 97 -1.774929 4 C s 216 1.623974 9 H s 74 1.376654 3 N py 160 1.368168 6 N px 161 1.252388 6 N py Vector 41 Occ=0.000000D+00 E= 1.422956D-01 MO Center= -1.0D+00, 5.0D-02, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.711267 6 N s 188 -6.683381 7 N s 73 -4.401807 3 N px 217 -3.803779 9 H s 161 -3.776780 6 N py 10 3.049412 1 C s 72 -2.693156 3 N s 160 -2.635556 6 N px 16 2.328675 1 C py 190 -2.336939 7 N py Vector 42 Occ=0.000000D+00 E= 1.448129D-01 MO Center= 1.1D+00, 7.8D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.056083 1 C s 101 -9.943421 4 C s 16 4.695316 1 C py 103 3.801991 4 C py 161 3.755766 6 N py 160 3.360685 6 N px 227 -2.879925 10 H s 74 2.123751 3 N py 97 2.011239 4 C s 68 -1.758503 3 N s Vector 43 Occ=0.000000D+00 E= 1.543887D-01 MO Center= 1.2D+00, 4.7D-01, 6.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.477905 4 C s 188 -6.510153 7 N s 14 -5.428075 1 C s 159 4.863647 6 N s 160 4.867100 6 N px 190 -3.419937 7 N py 73 3.395266 3 N px 227 -3.364338 10 H s 72 3.190395 3 N s 74 -2.498416 3 N py Vector 44 Occ=0.000000D+00 E= 1.679079D-01 MO Center= -5.8D-01, -1.2D+00, 7.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.045487 4 C s 72 -3.681193 3 N s 15 -3.635256 1 C px 14 3.151569 1 C s 206 -2.624207 8 H s 16 -2.550715 1 C py 188 -2.073339 7 N s 10 1.944679 1 C s 189 1.725803 7 N px 217 -1.498318 9 H s Vector 45 Occ=0.000000D+00 E= 1.896314D-01 MO Center= 2.8D-01, -5.7D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.021004 1 C s 14 3.438179 1 C s 101 -3.415526 4 C s 97 -3.107401 4 C s 74 2.909421 3 N py 189 2.277979 7 N px 15 -2.108517 1 C px 102 2.058933 4 C px 207 -1.544293 8 H s 160 -1.514515 6 N px Vector 46 Occ=0.000000D+00 E= 1.919705D-01 MO Center= 4.6D-01, -6.1D-01, -4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.272393 4 C s 14 -3.571766 1 C s 188 -2.622353 7 N s 103 -2.256368 4 C py 189 2.252187 7 N px 160 -1.800067 6 N px 74 -1.784147 3 N py 97 -1.753515 4 C s 206 1.560260 8 H s 16 -1.353196 1 C py Vector 47 Occ=0.000000D+00 E= 1.994633D-01 MO Center= 4.4D-01, 3.1D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.831690 4 C s 72 -4.227654 3 N s 101 3.782844 4 C s 159 -2.800984 6 N s 73 -2.570738 3 N px 162 2.085746 6 N pz 189 -1.697838 7 N px 15 1.569841 1 C px 104 -1.569428 4 C pz 75 1.517477 3 N pz Vector 48 Occ=0.000000D+00 E= 2.091610D-01 MO Center= -3.2D-01, -2.3D-01, 6.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -11.147135 4 C s 72 10.792152 3 N s 159 7.650808 6 N s 97 -3.397854 4 C s 10 -3.193938 1 C s 14 -2.927715 1 C s 16 2.699181 1 C py 103 2.543632 4 C py 216 -2.548016 9 H s 207 1.999864 8 H s Vector 49 Occ=0.000000D+00 E= 2.294183D-01 MO Center= -1.4D-01, 6.5D-02, -3.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -4.443453 6 N s 74 4.166462 3 N py 102 3.870653 4 C px 15 -3.633429 1 C px 161 -3.110862 6 N py 72 3.071674 3 N s 14 2.352628 1 C s 160 2.159521 6 N px 73 1.916239 3 N px 10 1.762154 1 C s Vector 50 Occ=0.000000D+00 E= 2.315989D-01 MO Center= 4.5D-01, -7.1D-01, 4.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.907770 1 C py 14 5.852465 1 C s 72 -5.145560 3 N s 101 -3.625759 4 C s 190 -3.632078 7 N py 159 2.915945 6 N s 10 2.469357 1 C s 74 2.331420 3 N py 73 -2.190619 3 N px 160 1.994640 6 N px Vector 51 Occ=0.000000D+00 E= 2.419857D-01 MO Center= 1.4D-01, -7.1D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.392105 6 N s 72 -5.719127 3 N s 14 4.622039 1 C s 101 -3.819936 4 C s 190 -3.089923 7 N py 17 2.583477 1 C pz 191 -2.579417 7 N pz 15 -2.240928 1 C px 102 -1.956051 4 C px 226 -1.856207 10 H s Vector 52 Occ=0.000000D+00 E= 2.474026D-01 MO Center= -1.7D-01, -1.2D+00, 4.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.140845 6 N s 14 -8.308432 1 C s 10 -4.719597 1 C s 16 -4.693992 1 C py 97 -4.001753 4 C s 161 -3.709981 6 N py 15 -3.368365 1 C px 73 3.324125 3 N px 188 -2.936059 7 N s 190 -2.837363 7 N py Vector 53 Occ=0.000000D+00 E= 2.643214D-01 MO Center= -3.7D-02, 2.1D-01, 3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.835455 6 N s 73 -6.214770 3 N px 188 -6.046414 7 N s 216 -5.500351 9 H s 226 -4.660091 10 H s 14 4.064767 1 C s 97 3.988808 4 C s 10 3.429216 1 C s 160 3.412406 6 N px 217 -2.016166 9 H s Vector 54 Occ=0.000000D+00 E= 2.676041D-01 MO Center= 1.7D-01, -1.2D+00, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.651075 6 N s 188 -6.761097 7 N s 190 -4.763742 7 N py 14 4.377855 1 C s 206 -4.360899 8 H s 161 -3.905418 6 N py 15 -3.222732 1 C px 46 3.225952 2 O pz 101 -2.560622 4 C s 43 2.364507 2 O s Vector 55 Occ=0.000000D+00 E= 2.766622D-01 MO Center= -1.4D-01, -3.9D-01, -6.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.877899 1 C s 101 -5.836867 4 C s 74 4.925471 3 N py 72 -4.536130 3 N s 43 4.470135 2 O s 206 -3.773459 8 H s 159 -3.298034 6 N s 216 2.882655 9 H s 97 -2.693482 4 C s 190 2.572879 7 N py Vector 56 Occ=0.000000D+00 E= 2.918534D-01 MO Center= -3.4D-01, -2.8D-01, -1.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.191337 6 N s 188 -10.952666 7 N s 101 -9.678690 4 C s 72 8.412791 3 N s 14 6.060731 1 C s 43 -4.836614 2 O s 160 -2.461200 6 N px 190 -2.409550 7 N py 206 2.387290 8 H s 103 2.261815 4 C py Vector 57 Occ=0.000000D+00 E= 2.943225D-01 MO Center= -3.1D-01, 1.0D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.237414 6 N s 188 -12.319121 7 N s 72 -9.557665 3 N s 14 6.021860 1 C s 101 -5.563355 4 C s 190 -5.525440 7 N py 16 4.957310 1 C py 216 4.433084 9 H s 10 3.354298 1 C s 73 2.862431 3 N px Vector 58 Occ=0.000000D+00 E= 2.981375D-01 MO Center= 8.5D-01, 2.6D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 23.201142 7 N s 159 -15.591711 6 N s 161 11.873198 6 N py 190 9.504793 7 N py 102 -4.501901 4 C px 226 -3.788516 10 H s 73 3.172051 3 N px 16 -2.951593 1 C py 155 2.560359 6 N s 130 -2.301518 5 O s Vector 59 Occ=0.000000D+00 E= 3.194396D-01 MO Center= -3.2D-01, 1.4D+00, -7.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -10.885291 7 N s 159 10.779782 6 N s 14 4.339780 1 C s 101 -4.240740 4 C s 43 -4.030181 2 O s 190 -3.948324 7 N py 161 -3.314873 6 N py 104 -2.779942 4 C pz 103 2.524596 4 C py 10 2.470236 1 C s Vector 60 Occ=0.000000D+00 E= 3.259966D-01 MO Center= 3.2D-01, 3.7D-01, 5.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.019513 3 N s 101 8.652045 4 C s 159 -8.509072 6 N s 14 -8.179316 1 C s 73 6.382459 3 N px 160 6.375684 6 N px 161 5.008430 6 N py 226 -4.124500 10 H s 155 3.734638 6 N s 103 -3.637300 4 C py Vector 61 Occ=0.000000D+00 E= 3.396002D-01 MO Center= -3.5D-02, 1.3D+00, 2.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 22.184823 6 N s 188 -19.629115 7 N s 190 -7.327936 7 N py 161 -6.447616 6 N py 160 4.589883 6 N px 102 -3.653782 4 C px 101 -3.147481 4 C s 226 -3.034811 10 H s 131 2.986481 5 O px 73 2.653418 3 N px Vector 62 Occ=0.000000D+00 E= 3.432669D-01 MO Center= -1.1D-01, 1.4D+00, -8.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 28.198967 6 N s 188 -25.315280 7 N s 14 20.818559 1 C s 101 -19.118750 4 C s 103 10.121682 4 C py 16 6.616848 1 C py 190 -6.404503 7 N py 161 -5.616524 6 N py 97 -5.464792 4 C s 10 5.393854 1 C s Vector 63 Occ=0.000000D+00 E= 3.528716D-01 MO Center= 2.4D-01, -1.5D-02, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.952946 7 N s 101 18.932852 4 C s 159 -16.720890 6 N s 14 -15.235964 1 C s 16 -11.593018 1 C py 103 -7.829227 4 C py 190 7.728469 7 N py 160 -7.107446 6 N px 130 -5.557825 5 O s 226 4.797100 10 H s Vector 64 Occ=0.000000D+00 E= 3.744884D-01 MO Center= -2.2D-01, -4.8D-01, -6.2D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.572786 4 C s 43 -8.475606 2 O s 72 -5.745198 3 N s 14 -5.241501 1 C s 188 4.462055 7 N s 10 4.241620 1 C s 16 -4.192608 1 C py 97 4.057295 4 C s 103 -3.771182 4 C py 102 -3.171612 4 C px Vector 65 Occ=0.000000D+00 E= 3.874524D-01 MO Center= 5.2D-01, -2.8D-01, 8.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.570015 7 N s 43 -10.479396 2 O s 160 9.431039 6 N px 159 -9.377878 6 N s 72 6.308739 3 N s 226 -5.049632 10 H s 97 5.003967 4 C s 101 4.997475 4 C s 189 -4.640778 7 N px 14 -4.451714 1 C s Vector 66 Occ=0.000000D+00 E= 3.989650D-01 MO Center= -4.0D-01, 1.2D+00, 1.4D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.679396 5 O s 188 -8.170052 7 N s 74 -5.926774 3 N py 43 -5.681901 2 O s 97 -4.755706 4 C s 161 -4.715771 6 N py 132 -3.902546 5 O py 159 3.023145 6 N s 190 -2.340841 7 N py 15 2.300792 1 C px Vector 67 Occ=0.000000D+00 E= 4.626160D-01 MO Center= -4.1D-01, -3.3D-03, -1.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 4.783309 9 H s 101 3.633234 4 C s 130 -3.218992 5 O s 188 2.889144 7 N s 12 -2.824790 1 C py 159 -2.831119 6 N s 226 2.822360 10 H s 69 2.638051 3 N px 15 -2.574118 1 C px 99 2.536896 4 C py Vector 68 Occ=0.000000D+00 E= 5.051181D-01 MO Center= 1.1D-02, 4.4D-01, 7.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 21.688853 6 N s 188 -16.606130 7 N s 97 -12.399466 4 C s 10 11.105344 1 C s 101 -9.090967 4 C s 14 7.755810 1 C s 190 -7.174772 7 N py 130 5.257760 5 O s 161 -4.962380 6 N py 226 -4.710166 10 H s Vector 69 Occ=0.000000D+00 E= 5.177928D-01 MO Center= -8.9D-01, -1.8D+00, 4.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.720534 6 N s 14 5.479407 1 C s 10 4.612185 1 C s 206 -4.463391 8 H s 101 -3.443925 4 C s 73 -3.192408 3 N px 16 2.491621 1 C py 216 -2.194546 9 H s 188 -2.176060 7 N s 72 -2.099392 3 N s Vector 70 Occ=0.000000D+00 E= 5.359282D-01 MO Center= -9.6D-02, -2.8D-01, 9.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.507968 4 C s 10 3.471521 1 C s 11 -2.996272 1 C px 43 -2.445616 2 O s 159 2.399947 6 N s 72 -2.267437 3 N s 216 1.675620 9 H s 74 1.630189 3 N py 6 -1.409049 1 C s 206 1.376726 8 H s Vector 71 Occ=0.000000D+00 E= 5.413269D-01 MO Center= 2.8D-03, -3.3D-01, -7.3D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 18.435623 1 C s 97 12.506454 4 C s 72 -8.777540 3 N s 188 -5.663821 7 N s 14 5.494591 1 C s 101 5.283783 4 C s 6 -4.693016 1 C s 184 -3.803239 7 N s 43 -3.094259 2 O s 93 -3.030499 4 C s Vector 72 Occ=0.000000D+00 E= 5.818678D-01 MO Center= -3.2D-01, 8.9D-02, 1.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.867416 1 C s 97 5.734080 4 C s 72 -5.076116 3 N s 14 4.581101 1 C s 188 -4.434967 7 N s 68 -3.227292 3 N s 73 -3.093158 3 N px 12 2.977204 1 C py 160 2.891530 6 N px 99 -2.551724 4 C py Vector 73 Occ=0.000000D+00 E= 5.924417D-01 MO Center= -2.5D-01, -8.8D-01, 2.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.566230 6 N s 11 3.351738 1 C px 68 3.051340 3 N s 97 -3.024351 4 C s 184 -2.900402 7 N s 206 2.872820 8 H s 10 -2.770853 1 C s 72 2.728876 3 N s 155 2.574086 6 N s 98 -2.507691 4 C px Vector 74 Occ=0.000000D+00 E= 6.072741D-01 MO Center= 6.2D-01, -4.6D-02, -2.7D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.648285 7 N s 97 8.735240 4 C s 159 -8.072190 6 N s 101 7.179642 4 C s 14 -6.784180 1 C s 72 6.564689 3 N s 68 5.210318 3 N s 226 -5.014125 10 H s 16 -4.807303 1 C py 190 4.741805 7 N py Vector 75 Occ=0.000000D+00 E= 6.284594D-01 MO Center= -2.8D-02, -1.8D-01, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.922010 4 C s 159 -11.470722 6 N s 188 8.327379 7 N s 72 -7.710162 3 N s 99 -7.655464 4 C py 68 -6.124980 3 N s 155 -5.378067 6 N s 10 -4.635714 1 C s 43 4.117804 2 O s 93 -3.610367 4 C s Vector 76 Occ=0.000000D+00 E= 6.495595D-01 MO Center= 1.4D-02, 4.8D-01, 1.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.372262 1 C s 226 5.196177 10 H s 188 -5.084626 7 N s 97 -4.446204 4 C s 216 -3.759364 9 H s 160 -3.705536 6 N px 161 -3.305894 6 N py 73 -3.157348 3 N px 102 3.100851 4 C px 159 -2.814297 6 N s Vector 77 Occ=0.000000D+00 E= 6.624491D-01 MO Center= -1.0D-01, 6.7D-01, 1.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.036326 4 C s 72 6.642497 3 N s 159 -6.607431 6 N s 216 -5.812752 9 H s 73 -4.480268 3 N px 102 4.477970 4 C px 161 -4.136401 6 N py 101 4.035515 4 C s 68 3.824470 3 N s 98 3.807044 4 C px Vector 78 Occ=0.000000D+00 E= 6.734992D-01 MO Center= 2.0D-02, -9.7D-02, -2.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -7.064489 4 C s 72 6.873561 3 N s 11 4.710696 1 C px 184 -3.970113 7 N s 130 3.696841 5 O s 68 -3.165956 3 N s 101 -3.084187 4 C s 99 -2.895987 4 C py 10 -2.801630 1 C s 188 -2.728883 7 N s Vector 79 Occ=0.000000D+00 E= 6.837028D-01 MO Center= -4.2D-01, -7.8D-01, 4.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.009097 3 N s 14 -7.135612 1 C s 10 -6.456539 1 C s 184 -3.849736 7 N s 6 2.595242 1 C s 155 -2.233265 6 N s 73 1.999386 3 N px 98 1.967439 4 C px 99 1.948502 4 C py 69 1.696805 3 N px Vector 80 Occ=0.000000D+00 E= 7.173395D-01 MO Center= -3.5D-01, 5.0D-01, 3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.662908 4 C s 98 -3.833551 4 C px 12 -3.075370 1 C py 43 -3.024794 2 O s 68 -2.583962 3 N s 73 -2.434715 3 N px 160 -2.409895 6 N px 188 2.303642 7 N s 10 2.208828 1 C s 93 -1.868263 4 C s Vector 81 Occ=0.000000D+00 E= 7.179009D-01 MO Center= -6.4D-02, 2.4D-01, -4.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.532399 3 N s 12 -4.347694 1 C py 101 -4.167316 4 C s 155 -3.665102 6 N s 73 2.848116 3 N px 69 2.686560 3 N px 216 2.541352 9 H s 14 2.218945 1 C s 39 -2.032093 2 O s 130 -1.935793 5 O s Vector 82 Occ=0.000000D+00 E= 7.305686D-01 MO Center= -4.6D-01, 5.6D-01, -8.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.417766 3 N s 97 -6.941151 4 C s 101 -6.407076 4 C s 98 5.129190 4 C px 10 -4.467777 1 C s 130 3.896706 5 O s 155 -3.859494 6 N s 14 3.508846 1 C s 103 2.753974 4 C py 156 2.439386 6 N px Vector 83 Occ=0.000000D+00 E= 7.544739D-01 MO Center= -9.0D-02, -3.7D-01, 5.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.088695 1 C s 101 -8.196281 4 C s 43 -6.751799 2 O s 12 -6.147489 1 C py 99 -5.133800 4 C py 184 4.643272 7 N s 159 4.361964 6 N s 130 3.936960 5 O s 68 3.457774 3 N s 70 -3.255900 3 N py Vector 84 Occ=0.000000D+00 E= 7.566475D-01 MO Center= 2.5D-01, -2.6D-01, 1.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.815170 6 N s 68 5.765521 3 N s 188 -5.641309 7 N s 159 -5.286691 6 N s 184 4.200611 7 N s 99 3.632010 4 C py 72 3.340392 3 N s 101 3.009741 4 C s 73 2.687642 3 N px 39 2.621448 2 O s Vector 85 Occ=0.000000D+00 E= 7.698781D-01 MO Center= -1.6D-03, 4.4D-01, -5.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.501066 3 N s 12 -2.433899 1 C py 43 -1.980879 2 O s 155 -1.431913 6 N s 73 -1.172477 3 N px 70 -1.127483 3 N py 216 -1.051530 9 H s 160 -0.998468 6 N px 156 0.987068 6 N px 99 -0.937151 4 C py Vector 86 Occ=0.000000D+00 E= 7.944363D-01 MO Center= 1.0D+00, 5.0D-02, -9.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.478821 6 N s 97 -6.640504 4 C s 160 -4.764834 6 N px 155 -4.596937 6 N s 101 -4.216376 4 C s 161 -4.148811 6 N py 226 3.951314 10 H s 188 -3.398987 7 N s 11 -2.439127 1 C px 156 -2.398102 6 N px Vector 87 Occ=0.000000D+00 E= 8.176344D-01 MO Center= -3.0D-01, -1.8D-01, 4.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.933644 3 N s 72 -7.229760 3 N s 160 -4.550430 6 N px 184 -4.325716 7 N s 97 -4.018336 4 C s 226 3.910475 10 H s 64 -3.673249 3 N s 73 -3.423306 3 N px 11 3.018740 1 C px 10 -2.871799 1 C s Vector 88 Occ=0.000000D+00 E= 8.246614D-01 MO Center= -5.4D-02, 1.9D-02, -2.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.332599 3 N s 155 -4.382765 6 N s 184 -4.186908 7 N s 97 -3.794397 4 C s 72 -3.089575 3 N s 160 -2.946134 6 N px 226 2.734024 10 H s 188 2.500965 7 N s 98 2.435240 4 C px 64 -1.951824 3 N s Vector 89 Occ=0.000000D+00 E= 8.344303D-01 MO Center= 2.6D-01, -3.4D-03, 5.8D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.963861 1 C s 159 7.158435 6 N s 155 -6.635283 6 N s 184 -5.739751 7 N s 72 -5.360286 3 N s 73 -4.915289 3 N px 160 -4.834230 6 N px 14 4.439205 1 C s 97 4.141366 4 C s 216 -3.494905 9 H s Vector 90 Occ=0.000000D+00 E= 8.522671D-01 MO Center= 1.0D+00, -6.4D-01, 2.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -19.136209 7 N s 159 17.621216 6 N s 14 8.848336 1 C s 101 -8.205819 4 C s 97 -7.098577 4 C s 161 -4.553059 6 N py 160 -3.794670 6 N px 10 3.301229 1 C s 68 2.826483 3 N s 103 2.799714 4 C py Vector 91 Occ=0.000000D+00 E= 8.666503D-01 MO Center= 6.5D-01, -1.1D-01, -4.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -10.386605 7 N s 159 10.061782 6 N s 101 -5.150554 4 C s 14 3.677030 1 C s 97 -3.558922 4 C s 184 2.927400 7 N s 161 -2.592452 6 N py 16 2.238648 1 C py 160 -2.237321 6 N px 43 2.178319 2 O s Vector 92 Occ=0.000000D+00 E= 8.866805D-01 MO Center= 3.9D-01, -2.7D-01, 1.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 10.491117 6 N s 97 -8.547893 4 C s 159 -6.656856 6 N s 184 -6.397249 7 N s 14 -4.153683 1 C s 130 3.752725 5 O s 101 3.567902 4 C s 186 -3.501633 7 N py 156 -2.921807 6 N px 74 -2.869724 3 N py Vector 93 Occ=0.000000D+00 E= 9.164353D-01 MO Center= 4.7D-01, -5.9D-01, -2.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.317969 7 N s 159 -11.102133 6 N s 184 -9.885470 7 N s 155 9.388870 6 N s 101 6.574476 4 C s 14 -4.764532 1 C s 190 4.775207 7 N py 10 4.031249 1 C s 16 -3.565330 1 C py 72 -3.197330 3 N s Vector 94 Occ=0.000000D+00 E= 9.383276D-01 MO Center= 1.2D-01, -2.1D-01, -2.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.888705 7 N s 159 -7.582669 6 N s 184 5.762933 7 N s 11 -4.932450 1 C px 10 -4.264485 1 C s 68 4.092143 3 N s 185 -4.067668 7 N px 98 3.740398 4 C px 39 3.425219 2 O s 157 -3.266786 6 N py Vector 95 Occ=0.000000D+00 E= 9.506823D-01 MO Center= 2.1D-01, -3.7D-01, 2.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.658529 7 N s 188 -11.681381 7 N s 159 10.790431 6 N s 155 -7.202859 6 N s 14 6.673916 1 C s 101 -6.298535 4 C s 10 -4.844926 1 C s 12 -4.207429 1 C py 190 -3.873275 7 N py 161 -3.717750 6 N py Vector 96 Occ=0.000000D+00 E= 9.872284D-01 MO Center= -1.4D-01, -9.9D-01, -3.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.473143 1 C s 43 -8.286563 2 O s 159 6.666707 6 N s 155 -6.083574 6 N s 68 -5.769228 3 N s 99 -5.060760 4 C py 97 4.800484 4 C s 188 -4.135659 7 N s 130 3.502731 5 O s 157 3.088975 6 N py Vector 97 Occ=0.000000D+00 E= 1.003310D+00 MO Center= -1.7D-01, 6.8D-02, -8.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.767639 7 N s 184 -4.782151 7 N s 159 -4.163183 6 N s 155 3.723728 6 N s 101 3.209272 4 C s 39 2.775828 2 O s 130 -2.489825 5 O s 14 -2.258629 1 C s 69 2.080392 3 N px 161 1.876819 6 N py Vector 98 Occ=0.000000D+00 E= 1.028697D+00 MO Center= 4.3D-02, 1.2D-01, -4.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.291355 4 C s 99 -6.218217 4 C py 68 -5.715063 3 N s 155 -4.862005 6 N s 188 -4.633280 7 N s 130 3.799782 5 O s 10 3.692113 1 C s 69 -3.305214 3 N px 160 2.962761 6 N px 126 2.735819 5 O s Vector 99 Occ=0.000000D+00 E= 1.044684D+00 MO Center= -3.5D-01, -2.8D-01, -4.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.847762 3 N px 155 3.360470 6 N s 39 2.990101 2 O s 184 2.852662 7 N s 215 2.749520 9 H s 72 2.662387 3 N s 188 -2.396532 7 N s 27 -2.234977 1 C dyy 41 2.092052 2 O py 226 -1.941928 10 H s Vector 100 Occ=0.000000D+00 E= 1.074526D+00 MO Center= -7.5D-02, 9.4D-01, 3.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.772747 4 C py 130 -6.149163 5 O s 68 5.699899 3 N s 69 4.553096 3 N px 126 -3.244157 5 O s 128 3.047211 5 O py 103 2.467733 4 C py 155 2.354745 6 N s 159 2.343287 6 N s 98 -2.224792 4 C px Vector 101 Occ=0.000000D+00 E= 1.092127D+00 MO Center= -4.9D-03, 9.7D-02, -1.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.886072 2 O s 10 -3.108049 1 C s 159 -2.971435 6 N s 156 2.676327 6 N px 97 -2.097560 4 C s 225 -2.012932 10 H s 126 -1.742179 5 O s 155 1.742266 6 N s 12 1.519717 1 C py 93 1.479985 4 C s Vector 102 Occ=0.000000D+00 E= 1.106626D+00 MO Center= 4.5D-02, -4.8D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.419932 7 N s 97 8.128754 4 C s 155 -7.706952 6 N s 99 -6.156766 4 C py 11 -6.119004 1 C px 68 -5.295096 3 N s 156 5.320714 6 N px 159 -4.833035 6 N s 188 4.838002 7 N s 185 -4.268210 7 N px Vector 103 Occ=0.000000D+00 E= 1.118789D+00 MO Center= -4.1D-01, -9.4D-01, -3.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -7.416984 4 C s 43 7.276747 2 O s 188 -7.309363 7 N s 14 7.151211 1 C s 16 5.906216 1 C py 68 -5.704014 3 N s 97 5.131002 4 C s 159 4.202931 6 N s 39 -3.668751 2 O s 126 -3.487467 5 O s Vector 104 Occ=0.000000D+00 E= 1.163938D+00 MO Center= -6.2D-01, -4.7D-01, -1.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.975996 6 N s 14 3.928405 1 C s 39 3.292943 2 O s 101 -3.302548 4 C s 184 -2.482274 7 N s 41 2.178920 2 O py 12 2.037006 1 C py 103 2.022942 4 C py 126 1.989357 5 O s 16 1.804214 1 C py Vector 105 Occ=0.000000D+00 E= 1.179109D+00 MO Center= -5.7D-01, 3.4D-02, -1.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.314721 7 N s 39 -4.629301 2 O s 11 -3.032493 1 C px 69 2.847702 3 N px 12 -2.682867 1 C py 10 -2.293381 1 C s 126 -2.246486 5 O s 205 1.714052 8 H s 159 -1.622477 6 N s 185 -1.513772 7 N px Vector 106 Occ=0.000000D+00 E= 1.190531D+00 MO Center= 4.1D-02, -5.2D-02, -7.3D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -8.697429 4 C s 68 8.026435 3 N s 159 5.513984 6 N s 188 -3.897762 7 N s 12 -3.780611 1 C py 156 -3.216909 6 N px 101 -3.112597 4 C s 39 -3.052509 2 O s 160 -2.952290 6 N px 184 -2.430591 7 N s Vector 107 Occ=0.000000D+00 E= 1.220276D+00 MO Center= -2.8D-01, 1.4D+00, -1.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.943521 1 C s 97 -5.127525 4 C s 184 -3.426462 7 N s 68 2.847780 3 N s 99 2.409955 4 C py 159 2.410959 6 N s 188 -2.404375 7 N s 129 -1.614427 5 O pz 157 -1.221323 6 N py 29 -1.185100 1 C dzz Vector 108 Occ=0.000000D+00 E= 1.234277D+00 MO Center= -1.6D-01, 1.3D+00, 9.1D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.286210 1 C s 188 -6.165012 7 N s 14 4.616751 1 C s 39 -4.252919 2 O s 159 4.219476 6 N s 126 4.080747 5 O s 70 3.853199 3 N py 101 -3.301589 4 C s 97 -3.270516 4 C s 11 -2.829462 1 C px Vector 109 Occ=0.000000D+00 E= 1.239312D+00 MO Center= 3.6D-03, -1.9D-01, -1.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 13.342211 1 C s 12 6.700420 1 C py 184 -6.613553 7 N s 68 -4.950195 3 N s 72 -4.220497 3 N s 126 -4.240815 5 O s 69 -2.718056 3 N px 156 2.713716 6 N px 29 -2.405387 1 C dzz 157 -2.406793 6 N py Vector 110 Occ=0.000000D+00 E= 1.273571D+00 MO Center= -2.4D-01, 3.0D-01, 1.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 6.302845 1 C px 39 5.812329 2 O s 97 -5.352836 4 C s 184 -5.181949 7 N s 155 4.099326 6 N s 98 -3.681130 4 C px 12 3.462576 1 C py 157 3.099298 6 N py 10 3.073087 1 C s 188 -2.466181 7 N s Vector 111 Occ=0.000000D+00 E= 1.285410D+00 MO Center= -1.2D-01, 2.8D-01, -2.2D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.674129 7 N s 159 5.696948 6 N s 126 5.315598 5 O s 11 -5.222636 1 C px 97 -4.973524 4 C s 155 -4.919775 6 N s 12 -4.813102 1 C py 39 -4.480434 2 O s 70 4.071901 3 N py 188 -3.735752 7 N s Vector 112 Occ=0.000000D+00 E= 1.307222D+00 MO Center= 2.7D-01, -4.0D-04, 1.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.770397 4 C s 159 -6.567252 6 N s 184 -5.536545 7 N s 157 -5.180145 6 N py 188 4.938356 7 N s 39 -4.422805 2 O s 70 -4.353192 3 N py 12 -4.108197 1 C py 10 -3.911233 1 C s 190 2.151925 7 N py Vector 113 Occ=0.000000D+00 E= 1.353485D+00 MO Center= 1.2D-01, -5.3D-01, 1.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.147210 1 C s 159 7.804553 6 N s 184 7.154767 7 N s 12 -6.932142 1 C py 126 6.719318 5 O s 39 -6.141557 2 O s 157 5.592902 6 N py 188 -5.598171 7 N s 99 -5.008069 4 C py 14 3.602457 1 C s Vector 114 Occ=0.000000D+00 E= 1.371130D+00 MO Center= -2.1D-02, -1.8D-01, 6.4D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.118279 1 C s 68 -5.450241 3 N s 184 5.233359 7 N s 97 -4.139726 4 C s 155 -3.942401 6 N s 159 3.154456 6 N s 188 -3.118674 7 N s 99 -3.061485 4 C py 11 -3.032336 1 C px 12 2.767100 1 C py Vector 115 Occ=0.000000D+00 E= 1.393360D+00 MO Center= -5.6D-01, -8.4D-01, 2.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.394996 4 C py 126 -6.147651 5 O s 39 3.270952 2 O s 70 2.965457 3 N py 155 2.950443 6 N s 68 2.681966 3 N s 156 -2.660996 6 N px 184 -2.513617 7 N s 206 -2.149055 8 H s 157 -2.050868 6 N py Vector 116 Occ=0.000000D+00 E= 1.416475D+00 MO Center= -2.9D-01, 6.9D-02, -2.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.790960 4 C s 68 7.839151 3 N s 99 6.683639 4 C py 159 -5.249912 6 N s 126 -4.931563 5 O s 155 4.710078 6 N s 184 -4.402923 7 N s 130 -4.331865 5 O s 101 3.799169 4 C s 72 3.661532 3 N s Vector 117 Occ=0.000000D+00 E= 1.440566D+00 MO Center= -9.1D-02, 4.0D-01, -4.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.201783 5 O s 10 8.132426 1 C s 99 7.517019 4 C py 97 6.890452 4 C s 155 4.942013 6 N s 39 4.118251 2 O s 130 -3.968987 5 O s 226 -3.913703 10 H s 216 3.549772 9 H s 69 3.251366 3 N px Vector 118 Occ=0.000000D+00 E= 1.456133D+00 MO Center= -1.0D-01, -2.3D-01, -5.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.760258 1 C s 98 6.151359 4 C px 155 -4.951220 6 N s 159 -4.390933 6 N s 156 3.934568 6 N px 126 3.654504 5 O s 6 -3.343912 1 C s 39 3.058405 2 O s 27 -3.029866 1 C dyy 24 -2.497038 1 C dxx Vector 119 Occ=0.000000D+00 E= 1.480542D+00 MO Center= -6.1D-01, -1.8D-01, -1.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.255324 1 C s 126 -8.094623 5 O s 99 5.840671 4 C py 159 4.956869 6 N s 188 -4.443926 7 N s 216 -3.241303 9 H s 98 -2.948807 4 C px 6 -2.758767 1 C s 128 2.540635 5 O py 24 -2.417554 1 C dxx Vector 120 Occ=0.000000D+00 E= 1.516625D+00 MO Center= 2.0D-01, 7.4D-01, -2.5D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.576896 4 C s 184 7.136730 7 N s 126 6.559382 5 O s 99 -4.808748 4 C py 155 -4.224810 6 N s 157 4.034617 6 N py 93 -3.850671 4 C s 12 -3.728476 1 C py 114 -3.714172 4 C dyy 159 -3.462619 6 N s Vector 121 Occ=0.000000D+00 E= 1.551603D+00 MO Center= -9.0D-02, 9.6D-01, 2.9D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.585546 4 C s 10 9.790762 1 C s 72 -8.754475 3 N s 68 -6.522524 3 N s 101 5.592695 4 C s 93 -5.312856 4 C s 126 5.024700 5 O s 111 -4.808384 4 C dxx 159 -4.627166 6 N s 99 -4.000564 4 C py Vector 122 Occ=0.000000D+00 E= 1.565643D+00 MO Center= 8.3D-02, -3.4D-01, 3.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.721885 4 C s 68 -9.645311 3 N s 99 -7.873346 4 C py 69 -6.768841 3 N px 10 6.694914 1 C s 156 5.307018 6 N px 72 -5.062050 3 N s 39 3.903158 2 O s 188 3.857133 7 N s 215 -3.647031 9 H s Vector 123 Occ=0.000000D+00 E= 1.587209D+00 MO Center= 2.1D-01, 2.2D-01, -7.6D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.605424 4 C s 126 6.844500 5 O s 159 -5.761540 6 N s 188 5.702239 7 N s 99 -5.550290 4 C py 14 -5.120538 1 C s 101 5.090631 4 C s 155 -4.763694 6 N s 10 -4.680417 1 C s 93 -4.433415 4 C s Vector 124 Occ=0.000000D+00 E= 1.609076D+00 MO Center= 1.6D-01, 8.2D-02, 1.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.473699 6 N s 156 -7.679940 6 N px 97 -7.339349 4 C s 99 6.217437 4 C py 159 4.656458 6 N s 98 -4.492424 4 C px 188 -4.218976 7 N s 225 4.100858 10 H s 126 -4.038871 5 O s 160 -3.224264 6 N px Vector 125 Occ=0.000000D+00 E= 1.628198D+00 MO Center= 2.9D-02, 9.4D-02, 3.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.480837 7 N s 39 -3.147993 2 O s 155 2.736845 6 N s 126 2.424245 5 O s 10 -2.352420 1 C s 68 -2.292242 3 N s 69 -2.124143 3 N px 14 -1.960761 1 C s 156 -1.915311 6 N px 157 1.699643 6 N py Vector 126 Occ=0.000000D+00 E= 1.658765D+00 MO Center= -4.3D-02, 1.3D-02, 1.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.758809 3 N s 69 3.754851 3 N px 155 -3.541413 6 N s 184 -2.970745 7 N s 215 2.661497 9 H s 10 -2.401698 1 C s 39 -2.162837 2 O s 72 1.926340 3 N s 64 -1.899308 3 N s 156 1.791590 6 N px Vector 127 Occ=0.000000D+00 E= 1.725118D+00 MO Center= 3.7D-01, 3.3D-01, 4.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.487313 3 N s 184 4.347055 7 N s 155 3.224534 6 N s 12 -2.887592 1 C py 156 -2.500332 6 N px 69 2.407476 3 N px 10 -1.754067 1 C s 11 -1.761032 1 C px 93 -1.724324 4 C s 99 1.479132 4 C py Vector 128 Occ=0.000000D+00 E= 1.735457D+00 MO Center= 6.8D-02, 8.2D-01, -1.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.203362 3 N s 12 -4.703028 1 C py 69 4.539340 3 N px 10 -4.429521 1 C s 184 3.380338 7 N s 72 2.859853 3 N s 155 2.415429 6 N s 156 -2.315193 6 N px 215 2.273250 9 H s 97 -2.247478 4 C s Vector 129 Occ=0.000000D+00 E= 1.807211D+00 MO Center= 2.4D-02, -1.2D-01, 2.4D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.497724 3 N s 97 -6.875385 4 C s 184 4.455886 7 N s 10 -3.943638 1 C s 69 2.677350 3 N px 155 2.484425 6 N s 157 2.211117 6 N py 99 2.137265 4 C py 185 -1.950119 7 N px 6 -1.749924 1 C s Vector 130 Occ=0.000000D+00 E= 1.847227D+00 MO Center= -2.4D-01, -1.9D-01, -2.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 3.126986 3 N py 97 2.925443 4 C s 98 2.825370 4 C px 159 -2.761399 6 N s 155 -2.674161 6 N s 101 2.332211 4 C s 83 2.256651 3 N dxy 14 -1.850253 1 C s 114 -1.858121 4 C dyy 6 1.627986 1 C s Vector 131 Occ=0.000000D+00 E= 1.876209D+00 MO Center= 1.7D-01, -1.1D-01, -2.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.918949 7 N s 10 -7.973405 1 C s 11 -4.998178 1 C px 14 -4.786894 1 C s 101 4.327533 4 C s 185 -4.321231 7 N px 159 -4.272122 6 N s 188 3.806492 7 N s 70 2.985031 3 N py 12 -2.953285 1 C py Vector 132 Occ=0.000000D+00 E= 1.930312D+00 MO Center= 4.3D-01, -3.5D-01, 6.1D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 17.397384 7 N s 155 -10.493880 6 N s 186 5.690966 7 N py 157 5.078438 6 N py 159 4.898733 6 N s 188 -4.862881 7 N s 68 -4.442886 3 N s 10 -3.987574 1 C s 97 3.819123 4 C s 12 -3.618093 1 C py Vector 133 Occ=0.000000D+00 E= 1.959330D+00 MO Center= 9.2D-02, 4.3D-02, -6.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 14.657839 3 N s 184 6.839718 7 N s 155 3.665456 6 N s 12 -3.257641 1 C py 27 -2.919113 1 C dyy 186 2.633223 7 N py 87 -2.427587 3 N dzz 188 -2.439611 7 N s 6 -2.122440 1 C s 215 -2.074693 9 H s Vector 134 Occ=0.000000D+00 E= 1.988142D+00 MO Center= 3.8D-02, -1.5D-01, 5.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.773750 6 N s 159 -5.728201 6 N s 68 4.003183 3 N s 188 3.340232 7 N s 10 -2.114735 1 C s 101 2.003269 4 C s 184 1.819701 7 N s 12 -1.683044 1 C py 28 -1.528877 1 C dyz 14 -1.467280 1 C s Vector 135 Occ=0.000000D+00 E= 2.003255D+00 MO Center= 1.9D-01, -8.4D-02, -1.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.817623 7 N s 159 -4.247173 6 N s 68 -4.146567 3 N s 11 -3.737760 1 C px 185 -3.602888 7 N px 188 3.342145 7 N s 156 3.005241 6 N px 98 2.204987 4 C px 97 2.139973 4 C s 155 -2.070884 6 N s Vector 136 Occ=0.000000D+00 E= 2.025625D+00 MO Center= 3.7D-01, 3.4D-01, 3.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.491042 6 N s 159 -9.760680 6 N s 68 -9.553739 3 N s 184 -7.614347 7 N s 188 5.018145 7 N s 101 4.164644 4 C s 225 -3.950448 10 H s 160 3.778439 6 N px 14 -3.517295 1 C s 72 3.449819 3 N s Vector 137 Occ=0.000000D+00 E= 2.056051D+00 MO Center= -2.7D-01, -9.1D-01, -5.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.468058 3 N s 184 -6.085534 7 N s 11 4.258729 1 C px 159 3.553778 6 N s 97 -3.408373 4 C s 188 -3.285858 7 N s 185 2.639362 7 N px 215 -2.101509 9 H s 156 -2.078249 6 N px 155 1.812464 6 N s Vector 138 Occ=0.000000D+00 E= 2.134697D+00 MO Center= 3.8D-01, 1.5D-01, 4.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.862326 7 N s 68 3.756972 3 N s 159 -3.446700 6 N s 10 -3.392095 1 C s 114 -3.179403 4 C dyy 186 -2.875508 7 N py 172 2.446607 6 N dyy 99 2.405583 4 C py 184 2.257555 7 N s 185 -2.171559 7 N px Vector 139 Occ=0.000000D+00 E= 2.145417D+00 MO Center= 1.0D-01, 2.8D-01, -5.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 5.666504 9 H s 225 5.328280 10 H s 114 5.133680 4 C dyy 159 5.139424 6 N s 184 5.131898 7 N s 126 -4.231678 5 O s 82 -4.021028 3 N dxx 188 -3.765411 7 N s 101 -3.244829 4 C s 72 2.946950 3 N s Vector 140 Occ=0.000000D+00 E= 2.209386D+00 MO Center= -1.4D-01, -1.9D-01, -9.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.307243 7 N s 184 -4.957527 7 N s 39 -4.763728 2 O s 205 4.366556 8 H s 68 4.332299 3 N s 42 -2.472060 2 O pz 10 -2.428687 1 C s 159 -2.185702 6 N s 72 -2.103417 3 N s 115 -1.965519 4 C dyz Vector 141 Occ=0.000000D+00 E= 2.227685D+00 MO Center= 2.8D-01, -8.5D-02, 2.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.485746 7 N s 188 -9.427846 7 N s 68 -5.467510 3 N s 159 5.058925 6 N s 155 -4.867156 6 N s 14 3.828587 1 C s 101 -3.794017 4 C s 25 3.476218 1 C dxy 180 -3.030908 7 N s 64 2.917352 3 N s Vector 142 Occ=0.000000D+00 E= 2.265331D+00 MO Center= -2.2D-01, -7.6D-01, -5.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.518604 2 O s 205 -4.774064 8 H s 155 3.571692 6 N s 25 -2.479647 1 C dxy 42 2.429127 2 O pz 12 2.254405 1 C py 184 -1.883738 7 N s 68 1.830654 3 N s 112 1.815945 4 C dxy 157 -1.694584 6 N py Vector 143 Occ=0.000000D+00 E= 2.269859D+00 MO Center= 7.4D-02, -4.8D-01, -6.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.641356 7 N s 188 -5.621721 7 N s 205 3.891928 8 H s 14 3.524304 1 C s 10 -2.982087 1 C s 215 -2.686720 9 H s 43 2.396012 2 O s 39 -2.313385 2 O s 101 -2.228289 4 C s 99 -2.210728 4 C py Vector 144 Occ=0.000000D+00 E= 2.283149D+00 MO Center= 5.5D-02, -2.9D-01, -3.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.125841 6 N s 159 -3.921169 6 N s 27 2.966496 1 C dyy 114 -2.691212 4 C dyy 215 2.616004 9 H s 225 -2.441795 10 H s 199 2.254728 7 N dxy 170 2.134960 6 N dxy 70 -2.099233 3 N py 82 -1.704906 3 N dxx Vector 145 Occ=0.000000D+00 E= 2.371357D+00 MO Center= 1.7D-01, 5.6D-02, 3.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.160154 6 N s 188 -5.180125 7 N s 39 -5.154041 2 O s 155 -4.439499 6 N s 225 -4.436959 10 H s 215 4.061177 9 H s 72 -3.826876 3 N s 169 3.505920 6 N dxx 112 3.476937 4 C dxy 184 3.283529 7 N s Vector 146 Occ=0.000000D+00 E= 2.473844D+00 MO Center= -2.0D-01, -8.6D-01, 6.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.161227 2 O s 12 5.627566 1 C py 225 -4.825137 10 H s 41 3.485695 2 O py 156 3.178742 6 N px 169 2.494517 6 N dxx 27 -2.427660 1 C dyy 11 2.323211 1 C px 6 -2.207544 1 C s 151 2.064617 6 N s Vector 147 Occ=0.000000D+00 E= 2.607401D+00 MO Center= -2.1D-01, -9.3D-01, -1.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 4.189381 1 C dxy 188 2.446341 7 N s 159 -2.347822 6 N s 14 -2.107947 1 C s 205 -2.068387 8 H s 99 -1.957075 4 C py 12 -1.932263 1 C py 101 1.892823 4 C s 41 -1.617202 2 O py 201 1.587790 7 N dyy Vector 148 Occ=0.000000D+00 E= 2.666467D+00 MO Center= -3.5D-02, 9.4D-01, -7.5D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.091451 4 C dxy 188 2.946556 7 N s 25 2.881752 1 C dxy 159 -2.776672 6 N s 101 2.734402 4 C s 39 -2.692495 2 O s 14 -2.659634 1 C s 126 2.541526 5 O s 12 -2.052684 1 C py 172 -1.910780 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.702187D+00 MO Center= -3.9D-01, 8.6D-01, 5.6D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.439112 5 O s 99 -5.859595 4 C py 39 -5.115805 2 O s 128 -4.909168 5 O py 155 -3.964455 6 N s 93 -3.749700 4 C s 114 -3.749995 4 C dyy 12 -3.699078 1 C py 184 3.443619 7 N s 97 -2.597333 4 C s Vector 150 Occ=0.000000D+00 E= 2.749404D+00 MO Center= -6.8D-01, -5.6D-01, 1.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.468336 5 O s 99 -4.701113 4 C py 184 4.658111 7 N s 128 -3.702027 5 O py 10 -3.101087 1 C s 93 -3.023217 4 C s 12 -2.850120 1 C py 155 -2.470535 6 N s 39 -2.138119 2 O s 130 2.089192 5 O s Vector 151 Occ=0.000000D+00 E= 2.901115D+00 MO Center= -1.0D-01, 3.6D-01, -1.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.534836 3 N px 96 1.487907 4 C pz 10 -1.231033 1 C s 215 1.203486 9 H s 9 1.105866 1 C pz 92 -1.038908 4 C pz 73 1.021095 3 N px 97 -0.978794 4 C s 216 0.947257 9 H s 159 -0.799695 6 N s Vector 152 Occ=0.000000D+00 E= 2.944040D+00 MO Center= -1.5D-01, -2.2D-01, -4.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.480140 1 C pz 126 -1.386546 5 O s 184 -1.281152 7 N s 39 1.212957 2 O s 96 -1.211291 4 C pz 11 1.110501 1 C px 5 -0.985391 1 C pz 14 0.953503 1 C s 205 0.822847 8 H s 70 -0.798264 3 N py Vector 153 Occ=0.000000D+00 E= 3.062227D+00 MO Center= -3.5D-01, 2.6D-01, -1.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.165557 9 H s 225 -4.165388 10 H s 69 3.777776 3 N px 156 3.685608 6 N px 159 -3.517108 6 N s 188 2.736747 7 N s 184 2.523931 7 N s 39 2.404159 2 O s 97 1.838477 4 C s 72 1.757690 3 N s Vector 154 Occ=0.000000D+00 E= 3.176696D+00 MO Center= -1.6D-01, 2.4D-01, -7.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.166607 5 O s 39 5.579177 2 O s 184 -3.956858 7 N s 43 -3.165334 2 O s 10 2.383588 1 C s 159 2.297726 6 N s 130 -2.175146 5 O s 225 1.753371 10 H s 58 -1.573765 2 O dzz 140 -1.527887 5 O dxx Vector 155 Occ=0.000000D+00 E= 3.233733D+00 MO Center= -1.8D-01, 1.6D+00, -2.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.594202 5 O s 184 6.196367 7 N s 99 -5.517111 4 C py 155 -4.894540 6 N s 39 -4.411578 2 O s 157 3.068892 6 N py 156 2.801721 6 N px 143 -2.642064 5 O dyy 145 -2.649103 5 O dzz 122 -2.486814 5 O s Vector 156 Occ=0.000000D+00 E= 3.259078D+00 MO Center= -3.5D-01, -9.1D-01, -9.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.924132 2 O s 126 -4.475429 5 O s 43 -2.758747 2 O s 12 2.730066 1 C py 101 2.175764 4 C s 58 -2.106465 2 O dzz 114 1.997084 4 C dyy 53 -1.895202 2 O dxx 69 -1.862209 3 N px 188 1.844439 7 N s Vector 157 Occ=0.000000D+00 E= 3.290779D+00 MO Center= -4.1D-02, 3.0D-01, -2.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.477311 2 O s 159 -1.647254 6 N s 225 -1.371036 10 H s 107 -1.331579 4 C dxz 188 1.258498 7 N s 156 1.249635 6 N px 114 1.232011 4 C dyy 101 1.197599 4 C s 68 -1.168374 3 N s 70 1.054966 3 N py Vector 158 Occ=0.000000D+00 E= 3.319710D+00 MO Center= -1.9D-01, -3.4D-02, -9.1D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.654102 1 C s 39 2.522904 2 O s 68 -1.586678 3 N s 12 1.235386 1 C py 43 -1.077894 2 O s 107 1.049638 4 C dxz 20 0.967963 1 C dxz 101 0.970117 4 C s 184 -0.903725 7 N s 113 -0.795887 4 C dxz Vector 159 Occ=0.000000D+00 E= 3.350053D+00 MO Center= -1.4D-01, -4.4D-03, -3.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.704061 3 N px 215 1.665604 9 H s 159 1.563532 6 N s 22 1.186030 1 C dyz 109 -1.149474 4 C dyz 184 1.106244 7 N s 39 -1.073084 2 O s 10 -0.960509 1 C s 28 -0.949502 1 C dyz 11 -0.855586 1 C px Vector 160 Occ=0.000000D+00 E= 3.390378D+00 MO Center= -2.5D-01, 5.5D-01, -2.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.288811 4 C s 68 -4.256767 3 N s 99 -2.497013 4 C py 155 -2.482926 6 N s 159 -1.614951 6 N s 116 -1.449470 4 C dzz 11 -1.402790 1 C px 69 -1.340542 3 N px 95 1.301936 4 C py 8 1.272281 1 C py Vector 161 Occ=0.000000D+00 E= 3.439803D+00 MO Center= -1.8D-01, 2.2D-01, -2.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.905419 1 C s 155 -3.210194 6 N s 68 -2.823658 3 N s 156 2.356270 6 N px 12 2.292533 1 C py 25 -1.983698 1 C dxy 225 -1.974739 10 H s 112 -1.870167 4 C dxy 98 1.584934 4 C px 72 -1.535170 3 N s Vector 162 Occ=0.000000D+00 E= 3.442457D+00 MO Center= -1.1D-01, -5.4D-01, -3.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.032261 7 N s 155 -4.446496 6 N s 10 -3.648686 1 C s 126 3.616293 5 O s 99 -3.216846 4 C py 11 -2.964258 1 C px 97 2.306977 4 C s 98 2.016624 4 C px 185 -1.741109 7 N px 25 -1.622313 1 C dxy Vector 163 Occ=0.000000D+00 E= 3.483359D+00 MO Center= -1.6D-01, -1.2D-02, -1.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.586831 3 N s 112 -1.536127 4 C dxy 155 -1.337190 6 N s 188 -1.305006 7 N s 22 -1.277447 1 C dyz 98 1.276860 4 C px 39 -1.181644 2 O s 28 1.142389 1 C dyz 109 -1.135255 4 C dyz 115 1.038300 4 C dyz Vector 164 Occ=0.000000D+00 E= 3.546052D+00 MO Center= 3.4D-03, 5.6D-01, -3.4D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.744074 3 N s 97 -2.459581 4 C s 70 2.380405 3 N py 94 2.283816 4 C px 184 2.284254 7 N s 98 2.102453 4 C px 225 1.836720 10 H s 69 1.826047 3 N px 155 -1.821640 6 N s 112 -1.795488 4 C dxy Vector 165 Occ=0.000000D+00 E= 3.553922D+00 MO Center= 8.4D-03, -1.7D-01, -1.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.209943 1 C s 68 -4.061736 3 N s 72 -3.717367 3 N s 69 -3.509040 3 N px 159 2.679962 6 N s 155 -2.406724 6 N s 215 -2.399779 9 H s 112 2.097688 4 C dxy 25 -2.084594 1 C dxy 126 2.015485 5 O s Vector 166 Occ=0.000000D+00 E= 3.574420D+00 MO Center= -1.9D-01, 2.3D-01, -1.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.155882 4 C s 10 -2.880624 1 C s 70 -2.661347 3 N py 155 -2.593779 6 N s 68 2.094978 3 N s 188 2.064725 7 N s 215 -1.856857 9 H s 99 -1.780896 4 C py 12 -1.757025 1 C py 126 1.632800 5 O s Vector 167 Occ=0.000000D+00 E= 3.651065D+00 MO Center= 1.9D-01, -6.9D-01, -1.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.111483 2 O s 184 -4.926910 7 N s 155 3.350900 6 N s 159 2.838789 6 N s 188 -2.611558 7 N s 185 2.528973 7 N px 7 2.494903 1 C px 126 -2.476071 5 O s 41 2.235865 2 O py 101 -1.998990 4 C s Vector 168 Occ=0.000000D+00 E= 3.673089D+00 MO Center= -5.7D-02, 2.5D-01, -2.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -3.987110 5 O s 10 3.793657 1 C s 184 -3.048652 7 N s 188 -2.781770 7 N s 159 2.212296 6 N s 99 1.953317 4 C py 155 1.960679 6 N s 215 -1.952170 9 H s 95 1.896647 4 C py 114 1.692809 4 C dyy Vector 169 Occ=0.000000D+00 E= 3.701049D+00 MO Center= 5.8D-01, 2.4D-01, -1.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.818471 2 O s 184 -2.233307 7 N s 68 -1.777050 3 N s 8 1.632460 1 C py 97 -1.487064 4 C s 10 -1.371602 1 C s 112 1.299056 4 C dxy 25 -1.166994 1 C dxy 155 1.162430 6 N s 156 -1.042396 6 N px Vector 170 Occ=0.000000D+00 E= 3.765677D+00 MO Center= -5.1D-01, -4.5D-01, 6.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.755594 4 C s 10 2.101602 1 C s 126 1.972822 5 O s 68 -1.949769 3 N s 155 -1.946280 6 N s 99 -1.861224 4 C py 156 1.775762 6 N px 225 -1.222253 10 H s 159 -1.214624 6 N s 69 -1.028291 3 N px Vector 171 Occ=0.000000D+00 E= 3.785731D+00 MO Center= -7.3D-01, -1.7D+00, 3.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.726502 5 O s 159 -1.641614 6 N s 12 -1.190533 1 C py 25 1.171342 1 C dxy 155 -1.168489 6 N s 188 1.094164 7 N s 99 -0.980116 4 C py 10 -0.928459 1 C s 208 0.849556 8 H px 24 -0.767707 1 C dxx Vector 172 Occ=0.000000D+00 E= 3.866679D+00 MO Center= -4.4D-01, -2.7D-01, 2.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.452324 3 N s 99 3.841937 4 C py 126 -3.442527 5 O s 155 3.156079 6 N s 69 2.855144 3 N px 97 -2.740650 4 C s 72 2.365877 3 N s 10 -2.081818 1 C s 12 -2.056406 1 C py 156 -1.984944 6 N px Vector 173 Occ=0.000000D+00 E= 3.910202D+00 MO Center= 3.1D-01, 7.0D-01, 7.1D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.567489 4 C s 184 2.799512 7 N s 112 -1.979504 4 C dxy 226 -1.886121 10 H s 157 1.867123 6 N py 93 -1.740221 4 C s 111 -1.656603 4 C dxx 188 1.634605 7 N s 160 1.519059 6 N px 70 1.254582 3 N py Vector 174 Occ=0.000000D+00 E= 3.938482D+00 MO Center= -3.2D-01, -1.4D+00, 3.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.155268 3 N s 155 2.846940 6 N s 126 -2.684903 5 O s 99 2.615477 4 C py 184 -2.431018 7 N s 97 -2.147887 4 C s 188 -1.700128 7 N s 159 1.650825 6 N s 11 1.498679 1 C px 69 1.271232 3 N px Vector 175 Occ=0.000000D+00 E= 3.966324D+00 MO Center= 6.9D-01, -1.8D-01, 9.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.684402 3 N s 69 1.660418 3 N px 216 1.117789 9 H s 73 1.072064 3 N px 10 -1.051471 1 C s 99 0.956533 4 C py 155 0.946672 6 N s 183 -0.871324 7 N pz 8 -0.808570 1 C py 126 -0.787699 5 O s Vector 176 Occ=0.000000D+00 E= 4.049934D+00 MO Center= -3.2D-02, 1.1D-01, -1.4D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.856525 3 N s 39 -2.276839 2 O s 25 1.891288 1 C dxy 69 1.569580 3 N px 216 1.488518 9 H s 12 -1.478982 1 C py 226 -1.314254 10 H s 73 1.304946 3 N px 99 1.237578 4 C py 72 1.027023 3 N s Vector 177 Occ=0.000000D+00 E= 4.077397D+00 MO Center= -5.5D-01, -2.3D-01, -1.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.296722 1 C s 72 -1.424014 3 N s 69 -1.185613 3 N px 39 -1.157631 2 O s 67 -1.038032 3 N pz 157 1.014500 6 N py 25 0.964437 1 C dxy 71 0.963129 3 N pz 68 -0.938697 3 N s 159 0.829426 6 N s Vector 178 Occ=0.000000D+00 E= 4.104348D+00 MO Center= 9.5D-01, 1.3D-01, 3.1D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 1.048056 6 N pz 157 -1.046650 6 N py 158 -0.960065 6 N pz 68 0.933901 3 N s 183 -0.880624 7 N pz 25 -0.809262 1 C dxy 184 -0.805023 7 N s 150 -0.800555 6 N pz 27 -0.707738 1 C dyy 39 0.709539 2 O s Vector 179 Occ=0.000000D+00 E= 4.140409D+00 MO Center= 7.0D-03, 3.2D-01, -2.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.487312 3 N s 98 -2.437980 4 C px 155 2.426278 6 N s 12 -2.382052 1 C py 97 -2.243099 4 C s 69 2.069954 3 N px 99 2.026748 4 C py 126 -2.010693 5 O s 184 2.013537 7 N s 159 1.991560 6 N s Vector 180 Occ=0.000000D+00 E= 4.195740D+00 MO Center= -1.0D+00, -1.1D+00, 1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -2.562997 4 C s 70 2.480198 3 N py 99 1.885362 4 C py 157 -1.827260 6 N py 72 1.626940 3 N s 206 1.398925 8 H s 184 -1.211501 7 N s 98 1.177154 4 C px 188 -1.170814 7 N s 83 1.143377 3 N dxy Vector 181 Occ=0.000000D+00 E= 4.221071D+00 MO Center= 5.2D-01, -4.2D-02, 6.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.714749 6 N s 68 3.101616 3 N s 156 -2.077922 6 N px 93 -2.031107 4 C s 27 -2.014578 1 C dyy 111 -1.893264 4 C dxx 184 1.822376 7 N s 226 1.820587 10 H s 69 1.809433 3 N px 114 -1.817379 4 C dyy Vector 182 Occ=0.000000D+00 E= 4.260888D+00 MO Center= -6.9D-01, -5.0D-01, 2.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 -2.169050 4 C dyy 99 2.148847 4 C py 155 1.968828 6 N s 10 1.917059 1 C s 68 1.880936 3 N s 14 1.609326 1 C s 24 -1.569069 1 C dxx 156 -1.497597 6 N px 95 1.426144 4 C py 83 1.396774 3 N dxy Vector 183 Occ=0.000000D+00 E= 4.311174D+00 MO Center= 5.9D-01, 5.4D-01, 4.0D-04, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.282053 4 C s 68 -4.778226 3 N s 69 -3.473390 3 N px 156 3.258920 6 N px 155 -2.632963 6 N s 10 2.457569 1 C s 99 -2.332053 4 C py 114 2.291205 4 C dyy 112 -1.970075 4 C dxy 184 -1.777807 7 N s Vector 184 Occ=0.000000D+00 E= 4.872116D+00 MO Center= 3.2D-01, -9.8D-03, 1.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.391925 7 N s 80 1.182534 3 N dyz 11 -1.092925 1 C px 167 0.971588 6 N dyz 185 -0.955258 7 N px 97 0.929557 4 C s 6 -0.923734 1 C s 7 -0.892858 1 C px 27 -0.823638 1 C dyy 173 -0.819074 6 N dyz Vector 185 Occ=0.000000D+00 E= 4.903487D+00 MO Center= 1.1D+00, 3.5D-02, 3.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.282806 6 N dxz 194 1.001617 7 N dxz 171 -0.925223 6 N dxz 196 0.856682 7 N dyz 10 -0.822002 1 C s 167 -0.749045 6 N dyz 200 -0.691681 7 N dxz 97 -0.667010 4 C s 73 0.588965 3 N px 68 0.505526 3 N s Vector 186 Occ=0.000000D+00 E= 4.908982D+00 MO Center= 8.6D-01, -3.4D-01, 1.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.209810 7 N s 6 3.017848 1 C s 24 2.365124 1 C dxx 27 2.044022 1 C dyy 181 1.797161 7 N px 185 1.800352 7 N px 10 -1.599304 1 C s 39 -1.546555 2 O s 198 -1.469947 7 N dxx 7 1.417509 1 C px Vector 187 Occ=0.000000D+00 E= 4.949473D+00 MO Center= 3.9D-01, -3.7D-01, 2.5D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.922163 1 C s 97 -1.771408 4 C s 184 -1.702202 7 N s 155 1.444286 6 N s 6 -1.412113 1 C s 93 1.285906 4 C s 66 -1.202390 3 N py 83 -1.161006 3 N dxy 196 1.162200 7 N dyz 95 -1.029116 4 C py Vector 188 Occ=0.000000D+00 E= 4.963830D+00 MO Center= 6.3D-01, -3.6D-01, -2.5D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.463619 1 C s 97 -1.855520 4 C s 155 1.611891 6 N s 184 -1.557944 7 N s 6 -1.078096 1 C s 194 1.034559 7 N dxz 196 -0.977914 7 N dyz 66 -0.931960 3 N py 93 0.925740 4 C s 95 -0.786579 4 C py Vector 189 Occ=0.000000D+00 E= 5.011846D+00 MO Center= 2.3D-01, 3.9D-01, 1.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -1.300503 4 C s 68 1.281157 3 N s 167 -1.227557 6 N dyz 80 1.194880 3 N dyz 184 -1.195930 7 N s 70 1.124750 3 N py 86 -1.096704 3 N dyz 155 1.058088 6 N s 173 1.049847 6 N dyz 99 0.941646 4 C py Vector 190 Occ=0.000000D+00 E= 5.053544D+00 MO Center= -4.7D-01, 1.7D-03, -1.7D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.055697 7 N s 68 1.953655 3 N s 78 1.434709 3 N dxz 69 1.409342 3 N px 10 -1.394298 1 C s 84 -1.335334 3 N dxz 157 1.035162 6 N py 12 -0.967110 1 C py 186 0.797331 7 N py 27 -0.773158 1 C dyy Vector 191 Occ=0.000000D+00 E= 5.073885D+00 MO Center= 5.1D-01, 7.3D-02, 6.7D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.009907 7 N s 68 1.646266 3 N s 97 -1.508545 4 C s 10 -1.343133 1 C s 165 1.080129 6 N dxz 171 -1.068011 6 N dxz 194 -1.012391 7 N dxz 200 0.989703 7 N dxz 157 0.837422 6 N py 225 -0.814816 10 H s Vector 192 Occ=0.000000D+00 E= 5.087779D+00 MO Center= 1.3D-01, 4.3D-01, 2.7D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.644523 3 N s 188 -2.161976 7 N s 184 2.094535 7 N s 157 1.998915 6 N py 97 -1.942481 4 C s 159 1.871168 6 N s 186 1.631937 7 N py 126 1.512372 5 O s 155 -1.497042 6 N s 201 1.008313 7 N dyy Vector 193 Occ=0.000000D+00 E= 5.112260D+00 MO Center= 9.9D-02, -4.6D-01, -2.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.250614 3 N s 10 -2.236020 1 C s 184 2.238964 7 N s 155 1.878649 6 N s 97 -1.761162 4 C s 188 1.578892 7 N s 185 -1.517064 7 N px 159 -1.319153 6 N s 215 -1.285567 9 H s 65 -0.964156 3 N px Vector 194 Occ=0.000000D+00 E= 5.120746D+00 MO Center= -3.8D-01, -3.3D-01, -5.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.875415 3 N s 69 1.849834 3 N px 215 1.594232 9 H s 99 1.449383 4 C py 64 -1.386065 3 N s 82 -1.330310 3 N dxx 6 -1.205904 1 C s 184 -1.150065 7 N s 155 -1.070978 6 N s 87 -1.042190 3 N dzz Vector 195 Occ=0.000000D+00 E= 5.140075D+00 MO Center= 5.7D-01, 7.5D-02, 1.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.553325 6 N s 170 -2.130450 6 N dxy 157 1.618754 6 N py 93 -1.514848 4 C s 126 1.446007 5 O s 156 -1.449469 6 N px 14 -1.411195 1 C s 98 -1.362626 4 C px 101 1.260702 4 C s 111 -1.256084 4 C dxx Vector 196 Occ=0.000000D+00 E= 5.206618D+00 MO Center= -3.9D-01, 2.1D+00, -2.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.494914 5 O pz 121 -1.208123 5 O pz 129 -0.873131 5 O pz 10 0.796165 1 C s 84 -0.526334 3 N dxz 133 0.504618 5 O pz 43 -0.488023 2 O s 104 -0.469701 4 C pz 171 0.462047 6 N dxz 6 -0.436699 1 C s Vector 197 Occ=0.000000D+00 E= 5.230737D+00 MO Center= -2.5D-01, 1.7D-01, 5.3D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.718583 7 N s 83 -2.755449 3 N dxy 99 -2.151514 4 C py 126 1.859920 5 O s 170 -1.752336 6 N dxy 77 1.597412 3 N dxy 12 -1.521309 1 C py 157 1.329458 6 N py 199 -1.231496 7 N dxy 180 -1.087487 7 N s Vector 198 Occ=0.000000D+00 E= 5.275663D+00 MO Center= 8.8D-01, -1.5D-01, 2.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.997912 6 N s 184 -5.802240 7 N s 159 -2.713044 6 N s 186 -2.547310 7 N py 12 2.220363 1 C py 39 2.079475 2 O s 188 1.824104 7 N s 199 1.769661 7 N dxy 190 1.369569 7 N py 193 -1.353564 7 N dxy Vector 199 Occ=0.000000D+00 E= 5.305974D+00 MO Center= 9.2D-01, 2.0D-01, 3.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.289581 6 N s 184 -2.245909 7 N s 99 1.985372 4 C py 186 -1.440281 7 N py 156 -1.316409 6 N px 126 -1.208086 5 O s 130 -1.207731 5 O s 101 1.163821 4 C s 157 -1.133955 6 N py 172 -0.947715 6 N dyy Vector 200 Occ=0.000000D+00 E= 5.354381D+00 MO Center= -4.3D-01, -7.6D-01, -5.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.255593 7 N s 188 2.820193 7 N s 159 -2.779691 6 N s 101 2.294484 4 C s 11 -2.207249 1 C px 97 2.194262 4 C s 185 -1.671803 7 N px 14 -1.659752 1 C s 93 -1.642682 4 C s 83 1.276780 3 N dxy Vector 201 Occ=0.000000D+00 E= 5.387528D+00 MO Center= -2.4D-01, 1.1D+00, -2.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.302636 7 N s 10 2.177092 1 C s 159 1.730609 6 N s 14 1.542419 1 C s 11 1.273812 1 C px 70 -1.271828 3 N py 98 -1.206996 4 C px 101 -1.166040 4 C s 6 -1.128433 1 C s 123 -1.044951 5 O px Vector 202 Occ=0.000000D+00 E= 5.592147D+00 MO Center= 8.5D-01, -4.7D-01, 1.4D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.317211 7 N s 159 3.401109 6 N s 155 -3.242050 6 N s 188 -3.180021 7 N s 97 -2.283533 4 C s 25 2.235263 1 C dxy 101 -2.242029 4 C s 180 -1.868823 7 N s 14 1.570209 1 C s 225 1.567486 10 H s Vector 203 Occ=0.000000D+00 E= 5.725033D+00 MO Center= 1.9D-01, 2.3D-01, 1.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.585718 9 H s 72 2.319914 3 N s 112 -2.107222 4 C dxy 159 -1.917560 6 N s 152 1.793783 6 N px 184 1.800342 7 N s 225 -1.732216 10 H s 10 -1.625145 1 C s 65 1.526875 3 N px 69 1.413659 3 N px Vector 204 Occ=0.000000D+00 E= 5.795678D+00 MO Center= 1.4D-01, 2.7D-01, -4.1D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.522421 7 N s 159 -2.017694 6 N s 98 1.705675 4 C px 114 -1.681992 4 C dyy 112 -1.583218 4 C dxy 156 1.571632 6 N px 126 1.513894 5 O s 170 1.466903 6 N dxy 225 -1.399851 10 H s 83 1.351392 3 N dxy Vector 205 Occ=0.000000D+00 E= 5.844473D+00 MO Center= -3.2D-01, -1.4D+00, 1.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.199495 7 N s 25 -1.931786 1 C dxy 11 -1.491199 1 C px 38 1.377523 2 O pz 159 -1.367911 6 N s 205 -1.153253 8 H s 70 1.102773 3 N py 112 -1.080743 4 C dxy 188 1.036912 7 N s 58 0.955606 2 O dzz Vector 206 Occ=0.000000D+00 E= 5.918614D+00 MO Center= -1.1D-01, -3.7D-01, -6.5D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.883474 6 N s 112 1.935858 4 C dxy 27 -1.773924 1 C dyy 184 -1.770552 7 N s 7 1.604323 1 C px 114 -1.332743 4 C dyy 11 1.317874 1 C px 68 1.189976 3 N s 170 1.182180 6 N dxy 181 1.148952 7 N px Vector 207 Occ=0.000000D+00 E= 5.978551D+00 MO Center= 2.0D-01, 4.0D-01, 2.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.914652 3 N s 225 3.110441 10 H s 215 -2.705364 9 H s 155 -2.613153 6 N s 170 -2.157186 6 N dxy 82 1.728484 3 N dxx 156 -1.629530 6 N px 226 1.530355 10 H s 159 1.448458 6 N s 160 -1.441954 6 N px Vector 208 Occ=0.000000D+00 E= 6.198802D+00 MO Center= -3.3D-01, -1.7D+00, -8.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.103258 3 N s 155 1.882107 6 N s 27 -1.815003 1 C dyy 37 1.677546 2 O py 8 1.458922 1 C py 25 -1.426010 1 C dxy 7 1.119176 1 C px 170 1.110934 6 N dxy 36 1.028760 2 O px 12 -1.014396 1 C py Vector 209 Occ=0.000000D+00 E= 6.600066D+00 MO Center= -3.5D-01, 1.8D+00, -2.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.437169 4 C dyy 95 2.868444 4 C py 124 2.391699 5 O py 93 2.203117 4 C s 112 -2.121708 4 C dxy 126 -1.755046 5 O s 143 -1.695914 5 O dyy 155 -1.546692 6 N s 128 1.499584 5 O py 159 1.271979 6 N s Vector 210 Occ=0.000000D+00 E= 6.843190D+00 MO Center= -4.6D-01, 2.3D+00, -3.6D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.873354 5 O dxz 142 -0.980615 5 O dxz 138 0.539011 5 O dyz 113 0.500857 4 C dxz 144 -0.282155 5 O dyz 86 0.221950 3 N dyz 188 0.175192 7 N s 173 -0.168426 6 N dyz 171 0.160176 6 N dxz 158 -0.145354 6 N pz Vector 211 Occ=0.000000D+00 E= 6.888811D+00 MO Center= -5.7D-01, -1.9D+00, -1.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.271231 2 O dxz 55 -0.792662 2 O dxz 52 0.647070 2 O dzz 47 -0.609974 2 O dxx 24 -0.584611 1 C dxx 51 -0.564495 2 O dyz 25 0.462460 1 C dxy 58 -0.462417 2 O dzz 12 -0.449092 1 C py 188 0.420768 7 N s Vector 212 Occ=0.000000D+00 E= 6.907988D+00 MO Center= -4.6D-01, 2.0D+00, -4.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.262278 4 C dyy 112 -1.146114 4 C dxy 126 -0.969888 5 O s 134 -0.890210 5 O dxx 139 0.870910 5 O dzz 95 0.804098 4 C py 159 0.706814 6 N s 99 0.666116 4 C py 93 0.645318 4 C s 145 -0.621516 5 O dzz Vector 213 Occ=0.000000D+00 E= 7.020910D+00 MO Center= -5.7D-01, -2.0D+00, -1.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.732962 2 O dyz 184 -1.315313 7 N s 57 -1.259452 2 O dyz 39 -1.129586 2 O s 11 0.833302 1 C px 42 -0.828934 2 O pz 205 0.779228 8 H s 27 0.668442 1 C dyy 68 0.659909 3 N s 70 -0.596681 3 N py Vector 214 Occ=0.000000D+00 E= 7.089732D+00 MO Center= -4.6D-01, 2.1D+00, -4.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.887949 5 O dyz 144 -1.414525 5 O dyz 115 -0.996436 4 C dyz 129 0.538740 5 O pz 136 -0.517893 5 O dxz 51 0.450597 2 O dyz 142 0.390001 5 O dxz 39 -0.356553 2 O s 57 -0.353924 2 O dyz 113 0.324117 4 C dxz Vector 215 Occ=0.000000D+00 E= 7.131457D+00 MO Center= -5.8D-01, -2.2D+00, -1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.014384 1 C dxy 39 -2.020181 2 O s 184 1.518935 7 N s 48 -0.986004 2 O dxy 47 -0.862310 2 O dxx 68 -0.863973 3 N s 53 0.846041 2 O dxx 54 0.833336 2 O dxy 49 -0.819756 2 O dxz 24 0.811431 1 C dxx Vector 216 Occ=0.000000D+00 E= 7.250345D+00 MO Center= -5.5D-01, -1.2D+00, -1.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.419660 2 O s 126 2.228848 5 O s 27 -1.721903 1 C dyy 48 -1.479160 2 O dxy 54 1.426006 2 O dxy 6 -1.313116 1 C s 159 -1.285310 6 N s 205 -1.247242 8 H s 41 1.210748 2 O py 114 -1.207418 4 C dyy Vector 217 Occ=0.000000D+00 E= 7.306809D+00 MO Center= -4.5D-01, 2.3D+00, -3.4D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.500477 4 C dxy 135 -1.713887 5 O dxy 141 1.637379 5 O dxy 127 -1.017442 5 O px 184 -0.982693 7 N s 159 0.818258 6 N s 111 -0.733414 4 C dxx 64 -0.661391 3 N s 114 0.646549 4 C dyy 39 -0.635085 2 O s Vector 218 Occ=0.000000D+00 E= 7.351888D+00 MO Center= -4.9D-01, 1.0D+00, -5.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.381949 5 O s 39 -3.624173 2 O s 99 -3.085689 4 C py 128 -2.691265 5 O py 114 -2.600881 4 C dyy 184 2.411325 7 N s 159 -1.962393 6 N s 12 -1.946119 1 C py 111 -1.825031 4 C dxx 93 -1.680613 4 C s Vector 219 Occ=0.000000D+00 E= 7.441117D+00 MO Center= -5.7D-01, -2.0D+00, -1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.061541 2 O s 126 -2.670969 5 O s 41 2.370002 2 O py 12 2.297247 1 C py 6 -1.503700 1 C s 27 -1.489031 1 C dyy 14 1.419183 1 C s 205 1.314122 8 H s 99 1.297854 4 C py 114 1.242376 4 C dyy Vector 220 Occ=0.000000D+00 E= 8.782664D+00 MO Center= -1.1D-01, -8.2D-01, -4.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.915876 1 C s 6 5.491362 1 C s 97 3.529845 4 C s 18 -3.072268 1 C dxx 23 -3.075981 1 C dzz 21 -3.042220 1 C dyy 24 -2.992582 1 C dxx 27 -2.994996 1 C dyy 29 -2.883815 1 C dzz 72 -2.068246 3 N s Vector 221 Occ=0.000000D+00 E= 8.872443D+00 MO Center= -1.3D-01, 1.0D+00, -5.4D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.942008 4 C s 93 5.427176 4 C s 159 -3.791588 6 N s 114 -3.203606 4 C dyy 188 3.217450 7 N s 108 -3.046795 4 C dyy 110 -3.008649 4 C dzz 105 -2.980122 4 C dxx 116 -2.831138 4 C dzz 111 -2.795604 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.272801D+01 MO Center= 1.1D+00, -1.4D-01, 2.8D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.008147 7 N s 155 -5.963288 6 N s 188 -5.100724 7 N s 180 4.859056 7 N s 159 4.491853 6 N s 151 -3.892833 6 N s 14 2.827121 1 C s 101 -2.552788 4 C s 192 -2.468551 7 N dxx 197 -2.479895 7 N dzz Vector 223 Occ=0.000000D+00 E= 1.279869D+01 MO Center= -9.0D-01, 6.0D-02, -1.1D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.576700 3 N s 64 6.473559 3 N s 81 -3.265005 3 N dzz 79 -3.225600 3 N dyy 76 -3.199961 3 N dxx 82 -2.976749 3 N dxx 85 -2.900961 3 N dyy 87 -2.795558 3 N dzz 72 -1.975409 3 N s 60 -1.881318 3 N s Vector 224 Occ=0.000000D+00 E= 1.286817D+01 MO Center= 1.1D+00, 7.9D-02, 3.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.243128 6 N s 155 4.987547 6 N s 180 4.653379 7 N s 184 3.966146 7 N s 166 -2.531040 6 N dyy 168 -2.489504 6 N dzz 163 -2.449620 6 N dxx 172 -2.151870 6 N dyy 195 -2.156821 7 N dyy 197 -2.081344 7 N dzz Vector 225 Occ=0.000000D+00 E= 1.767530D+01 MO Center= -5.6D-01, -1.6D+00, -1.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.153978 2 O s 39 5.979466 2 O s 47 -3.094616 2 O dxx 50 -3.097367 2 O dyy 52 -3.084379 2 O dzz 122 2.911234 5 O s 53 -2.584657 2 O dxx 56 -2.594110 2 O dyy 58 -2.582761 2 O dzz 43 -2.463409 2 O s Vector 226 Occ=0.000000D+00 E= 1.777773D+01 MO Center= -4.8D-01, 1.7D+00, -5.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.849303 5 O s 122 6.906219 5 O s 39 -3.178701 2 O s 137 -3.105405 5 O dyy 134 -3.086347 5 O dxx 139 -3.092202 5 O dzz 99 -2.789580 4 C py 35 -2.757375 2 O s 140 -2.743153 5 O dxx 145 -2.737735 5 O dzz Vector 227 Occ=0.000000D+00 E= 3.576210D+01 MO Center= -1.1D-01, 7.2D-01, -7.7D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.995793 4 C s 93 4.597256 4 C s 159 -4.547846 6 N s 10 -4.467290 1 C s 188 4.103269 7 N s 89 -4.074594 4 C s 111 -3.048692 4 C dxx 114 -3.054265 4 C dyy 116 -2.998796 4 C dzz 6 -2.675524 1 C s Vector 228 Occ=0.000000D+00 E= 3.581439D+01 MO Center= -1.1D-01, -5.4D-01, -3.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.553528 1 C s 97 6.382441 4 C s 6 4.690605 1 C s 2 -4.082906 1 C s 29 -3.039960 1 C dzz 27 -2.882493 1 C dyy 24 -2.822128 1 C dxx 72 -2.621867 3 N s 23 -2.574574 1 C dzz 18 -2.479341 1 C dxx Vector 229 Occ=0.000000D+00 E= 5.022634D+01 MO Center= 8.3D-01, -2.8D-01, 1.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.694091 7 N s 180 4.187491 7 N s 188 -3.630693 7 N s 176 -3.466668 7 N s 68 3.072915 3 N s 155 3.051171 6 N s 151 2.724167 6 N s 147 -2.162057 6 N s 201 -2.140625 7 N dyy 203 -2.082082 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.117155D+01 MO Center= 4.9D-01, -6.4D-02, 1.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.897203 7 N s 155 -5.817707 6 N s 68 -5.363309 3 N s 188 -5.317623 7 N s 159 4.181568 6 N s 180 2.971936 7 N s 101 -2.911123 4 C s 176 -2.789620 7 N s 64 -2.669137 3 N s 14 2.580845 1 C s Vector 231 Occ=0.000000D+00 E= 5.126235D+01 MO Center= 2.0D-02, 3.4D-01, 2.2D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.925186 3 N s 155 -5.891232 6 N s 159 4.212109 6 N s 64 3.611650 3 N s 60 -3.316102 3 N s 151 -3.263748 6 N s 147 3.059955 6 N s 72 -2.557004 3 N s 82 -2.441964 3 N dxx 85 -2.296375 3 N dyy Vector 232 Occ=0.000000D+00 E= 6.704974D+01 MO Center= -5.1D-01, 3.7D-01, -9.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.591402 5 O s 122 3.860606 5 O s 39 3.806954 2 O s 35 3.494281 2 O s 118 -3.277630 5 O s 31 -2.846644 2 O s 117 2.051573 5 O s 140 -1.927521 5 O dxx 145 -1.930157 5 O dzz 143 -1.874089 5 O dyy Vector 233 Occ=0.000000D+00 E= 6.740100D+01 MO Center= -5.3D-01, -2.9D-01, -1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.926601 5 O s 39 5.554613 2 O s 35 3.882666 2 O s 31 -3.304120 2 O s 122 -3.213831 5 O s 118 2.861265 5 O s 184 -2.622602 7 N s 99 2.414742 4 C py 155 2.212608 6 N s 43 -2.129186 2 O s center of mass -------------- x = -0.03123749 y = 0.04425897 z = -0.04722620 moments of inertia (a.u.) ------------------ 804.606965588613 -22.656713319842 -9.980812923603 -22.656713319842 238.608908053018 -13.456391755355 -9.980812923603 -13.456391755355 1036.805822153685 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.578334 0.957400 0.957400 -2.493134 1 0 1 0 -0.949999 -0.995669 -0.995669 1.041339 1 0 0 1 0.409534 1.182054 1.182054 -1.954574 2 2 0 0 -24.400915 -78.789345 -78.789345 133.177776 2 1 1 0 6.849484 -6.470029 -6.470029 19.789541 2 1 0 1 -0.659063 -2.752459 -2.752459 4.845854 2 0 2 0 -36.142644 -225.413734 -225.413734 414.684825 2 0 1 1 -2.730044 -3.259121 -3.259121 3.788198 2 0 0 2 -29.129969 -15.846417 -15.846417 2.562864 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.200761 -1.942931 -0.090084 -0.000986 0.003698 -0.001542 2 O -1.100367 -4.311007 -0.296132 -0.000425 -0.002264 0.000099 3 N -1.759116 0.129345 -0.031018 -0.000223 -0.000963 0.000960 4 C -0.229079 2.289224 0.000369 0.000107 0.000396 0.001955 5 O -0.866911 4.474703 -0.064602 0.000387 -0.001533 -0.001088 6 N 2.134139 1.242522 0.092731 0.000137 0.000408 -0.000610 7 N 2.146585 -1.362990 0.023847 0.001492 0.000298 0.000170 8 H -1.979875 -4.784280 1.223835 -0.000440 0.000141 0.000207 9 H -3.610947 0.166084 -0.448784 -0.000005 -0.000091 -0.000350 10 H 3.763700 2.210074 0.095622 -0.000044 -0.000090 0.000199 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 14.38 | ---------------------------------------- | WALL | 0.01 | 14.41 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 6 -392.70097986 -7.7D-05 0.00226 0.00055 0.06459 0.22444 659.0 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.34494 0.00226 2 Stretch 1 3 1.37243 -0.00135 3 Stretch 1 7 1.28093 0.00132 4 Stretch 2 8 0.96244 0.00035 5 Stretch 3 4 1.40078 0.00013 6 Stretch 3 9 1.00476 0.00008 7 Stretch 4 5 1.20524 -0.00155 8 Stretch 4 6 1.36861 -0.00017 9 Stretch 6 7 1.37928 -0.00049 10 Stretch 6 10 1.00288 -0.00008 11 Bend 1 2 8 110.23500 -0.00012 12 Bend 1 3 4 107.75359 -0.00011 13 Bend 1 3 9 126.61801 -0.00006 14 Bend 1 7 6 103.65717 -0.00043 15 Bend 2 1 3 122.25224 -0.00022 16 Bend 2 1 7 124.77059 -0.00001 17 Bend 3 1 7 112.96544 0.00023 18 Bend 3 4 5 128.37032 -0.00032 19 Bend 3 4 6 101.44072 0.00053 20 Bend 4 3 9 123.40497 0.00012 21 Bend 4 6 7 114.07828 -0.00023 22 Bend 4 6 10 125.38888 0.00015 23 Bend 5 4 6 130.18499 -0.00021 24 Bend 7 6 10 120.41692 0.00008 25 Torsion 1 3 4 5 176.22354 -0.00035 26 Torsion 1 3 4 6 -3.10342 -0.00006 27 Torsion 1 7 6 4 -0.51127 0.00009 28 Torsion 1 7 6 10 -176.80324 0.00008 29 Torsion 2 1 3 4 -175.62010 -0.00012 30 Torsion 2 1 3 9 -12.25006 -0.00027 31 Torsion 2 1 7 6 177.11456 0.00009 32 Torsion 3 1 2 8 -68.85429 0.00028 33 Torsion 3 1 7 6 -1.65960 -0.00013 34 Torsion 3 4 6 7 2.29617 -0.00004 35 Torsion 3 4 6 10 178.37347 -0.00004 36 Torsion 4 3 1 7 3.18925 0.00009 37 Torsion 5 4 3 9 12.19513 -0.00017 38 Torsion 5 4 6 7 -177.01312 0.00026 39 Torsion 5 4 6 10 -0.93582 0.00027 40 Torsion 6 4 3 9 -167.13182 0.00012 41 Torsion 7 1 2 8 112.48032 0.00004 42 Torsion 7 1 3 9 166.55929 -0.00006 Restricting large step in mode 1 eval= 8.2D-05 step=-2.0D+00 new=-3.0D-01 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 660.3 Time prior to 1st pass: 660.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.6995506576 -6.95D+02 4.60D-04 1.05D-02 667.2 d= 0,ls=0.0,diis 2 -392.7010017535 -1.45D-03 9.51D-05 2.67D-04 674.4 d= 0,ls=0.0,diis 3 -392.7010646070 -6.29D-05 2.20D-05 1.87D-05 681.4 d= 0,ls=0.0,diis 4 -392.7010662757 -1.67D-06 1.15D-05 1.78D-05 688.3 d= 0,ls=0.0,diis 5 -392.7010682205 -1.94D-06 3.04D-06 7.20D-07 695.2 d= 0,ls=0.0,diis 6 -392.7010683101 -8.96D-08 1.22D-06 9.41D-08 702.1 Total DFT energy = -392.701068310056 One electron energy = -1133.646762185394 Coulomb energy = 488.494083400657 Exchange-Corr. energy = -49.818357377657 Nuclear repulsion energy = 302.269967852338 Numeric. integr. density = 51.999999691857 Total iterative time = 41.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.969584D+01 MO Center= -6.1D-01, -2.3D+00, -1.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553976 2 O s 31 0.464431 2 O s Vector 2 Occ=2.000000D+00 E=-1.960490D+01 MO Center= -4.5D-01, 2.4D+00, -3.7D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553964 5 O s 118 0.464542 5 O s 126 0.029428 5 O s Vector 3 Occ=2.000000D+00 E=-1.482730D+01 MO Center= 1.1D+00, 6.5D-01, 5.6D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560353 6 N s 147 0.458806 6 N s 155 0.038890 6 N s Vector 4 Occ=2.000000D+00 E=-1.482016D+01 MO Center= -9.4D-01, 7.8D-02, -2.2D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560345 3 N s 60 0.458811 3 N s 68 0.037753 3 N s Vector 5 Occ=2.000000D+00 E=-1.479867D+01 MO Center= 1.1D+00, -7.2D-01, 1.7D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560360 7 N s 176 0.458772 7 N s 184 0.041260 7 N s 188 -0.030947 7 N s Vector 6 Occ=2.000000D+00 E=-1.069247D+01 MO Center= -1.2D-01, 1.2D+00, -2.1D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566483 4 C s 89 0.453283 4 C s 97 0.068185 4 C s 93 0.026775 4 C s Vector 7 Occ=2.000000D+00 E=-1.069137D+01 MO Center= -1.2D-01, -1.0D+00, -4.9D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566477 1 C s 2 0.453244 1 C s 10 0.067387 1 C s 6 0.028049 1 C s Vector 8 Occ=2.000000D+00 E=-1.252825D+00 MO Center= -2.2D-01, -1.1D+00, -2.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.359371 2 O s 39 0.220295 2 O s 6 0.211168 1 C s 64 0.175268 3 N s 180 0.166062 7 N s 151 0.164018 6 N s 31 -0.123003 2 O s 93 0.119105 4 C s 10 0.091455 1 C s 2 -0.087574 1 C s Vector 9 Occ=2.000000D+00 E=-1.208764D+00 MO Center= -1.6D-01, -1.9D-01, -1.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.325487 2 O s 39 0.236165 2 O s 122 -0.216769 5 O s 151 -0.213323 6 N s 93 -0.194082 4 C s 126 -0.166772 5 O s 64 -0.131673 3 N s 180 -0.112416 7 N s 31 -0.111618 2 O s 97 -0.087301 4 C s Vector 10 Occ=2.000000D+00 E=-1.150817D+00 MO Center= -4.0D-02, 1.2D+00, -1.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.395712 5 O s 126 0.263645 5 O s 180 -0.201474 7 N s 151 -0.165978 6 N s 118 -0.136251 5 O s 35 0.129493 2 O s 93 0.118720 4 C s 95 0.109718 4 C py 91 0.093458 4 C py 124 -0.088487 5 O py Vector 11 Occ=2.000000D+00 E=-1.047570D+00 MO Center= -2.9D-01, 1.0D-01, -3.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.425503 3 N s 151 -0.227146 6 N s 68 0.179390 3 N s 180 -0.168190 7 N s 60 -0.146129 3 N s 155 -0.122538 6 N s 59 -0.094119 3 N s 184 -0.085187 7 N s 122 -0.080398 5 O s 147 0.080252 6 N s Vector 12 Occ=2.000000D+00 E=-9.436700D-01 MO Center= 6.0D-01, 1.9D-03, 1.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.300753 6 N s 180 -0.295989 7 N s 6 -0.219717 1 C s 155 0.146956 6 N s 122 -0.138066 5 O s 93 0.135650 4 C s 184 -0.124450 7 N s 147 -0.101441 6 N s 176 0.099195 7 N s 35 0.098584 2 O s Vector 13 Occ=2.000000D+00 E=-7.678844D-01 MO Center= 1.2D-01, 3.3D-01, -1.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.267640 4 C s 152 -0.199632 6 N px 65 0.160175 3 N px 215 -0.140504 9 H s 225 -0.140704 10 H s 148 -0.136945 6 N px 61 0.111739 3 N px 64 -0.108717 3 N s 95 -0.102998 4 C py 214 -0.100638 9 H s Vector 14 Occ=2.000000D+00 E=-7.516369D-01 MO Center= -2.7D-01, -8.6D-01, -4.9D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.281095 1 C s 37 0.182185 2 O py 180 -0.172086 7 N s 66 -0.139734 3 N py 153 0.134682 6 N py 33 0.123115 2 O py 94 0.117010 4 C px 41 0.113286 2 O py 205 -0.112802 8 H s 204 -0.099033 8 H s Vector 15 Occ=2.000000D+00 E=-6.864055D-01 MO Center= -5.2D-01, -6.3D-01, -3.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 -0.202124 3 N py 8 0.187717 1 C py 93 -0.148189 4 C s 36 -0.141680 2 O px 62 -0.133596 3 N py 4 0.123913 1 C py 65 0.118783 3 N px 70 -0.112666 3 N py 7 -0.111470 1 C px 205 0.110998 8 H s Vector 16 Occ=2.000000D+00 E=-6.270406D-01 MO Center= 1.4D-01, -5.5D-01, 1.7D-04, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.192065 6 N py 38 0.165677 2 O pz 182 -0.165915 7 N py 7 0.128308 1 C px 149 0.126253 6 N py 65 -0.114814 3 N px 205 0.113791 8 H s 34 0.112891 2 O pz 42 0.112626 2 O pz 178 -0.109857 7 N py Vector 17 Occ=2.000000D+00 E=-6.018773D-01 MO Center= -4.6D-02, 3.3D-01, -1.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.188901 6 N px 94 -0.176090 4 C px 65 0.164578 3 N px 215 -0.157229 9 H s 148 0.126365 6 N px 225 0.123889 10 H s 67 0.117379 3 N pz 90 -0.117535 4 C px 156 0.110589 6 N px 61 0.109987 3 N px Vector 18 Occ=2.000000D+00 E=-5.840810D-01 MO Center= 3.0D-01, -6.2D-03, -1.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.152503 6 N px 225 0.149042 10 H s 37 -0.134953 2 O py 65 0.122988 3 N px 96 -0.123050 4 C pz 154 -0.119361 6 N pz 8 0.116877 1 C py 153 0.112491 6 N py 183 -0.108214 7 N pz 67 -0.107265 3 N pz Vector 19 Occ=2.000000D+00 E=-5.398482D-01 MO Center= -3.1D-01, -1.4D-02, -9.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.195282 2 O pz 126 -0.192128 5 O s 39 -0.185158 2 O s 124 -0.181985 5 O py 37 0.151908 2 O py 93 0.150054 4 C s 122 -0.148227 5 O s 42 0.143297 2 O pz 34 0.133372 2 O pz 35 -0.132266 2 O s Vector 20 Occ=2.000000D+00 E=-5.277807D-01 MO Center= -4.4D-01, 9.9D-01, -1.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 0.247433 5 O py 126 0.247852 5 O s 122 0.197738 5 O s 95 -0.184418 4 C py 120 0.175440 5 O py 38 0.159259 2 O pz 128 0.159722 5 O py 93 -0.126482 4 C s 42 0.119527 2 O pz 91 -0.119456 4 C py Vector 21 Occ=2.000000D+00 E=-4.568329D-01 MO Center= -3.7D-01, -1.3D+00, -8.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.327712 2 O px 40 0.290567 2 O px 32 0.220625 2 O px 37 -0.159659 2 O py 41 -0.159544 2 O py 125 -0.114317 5 O pz 33 -0.108067 2 O py 159 -0.100587 6 N s 129 -0.096960 5 O pz 11 -0.089824 1 C px Vector 22 Occ=2.000000D+00 E=-4.388673D-01 MO Center= 5.7D-02, 2.2D-01, -3.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.234562 5 O pz 183 -0.200566 7 N pz 129 0.198835 5 O pz 187 -0.165984 7 N pz 36 0.158264 2 O px 121 0.156996 5 O pz 40 0.149463 2 O px 96 0.144120 4 C pz 179 -0.129490 7 N pz 154 -0.126916 6 N pz Vector 23 Occ=2.000000D+00 E=-4.260199D-01 MO Center= 8.2D-01, -1.6D-01, -1.5D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.267235 7 N px 180 0.246812 7 N s 185 0.224704 7 N px 184 0.218621 7 N s 177 0.187435 7 N px 123 0.147429 5 O px 182 -0.143240 7 N py 6 -0.138274 1 C s 127 0.125570 5 O px 151 -0.124601 6 N s Vector 24 Occ=2.000000D+00 E=-4.034745D-01 MO Center= -2.3D-01, 7.9D-02, 1.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.312792 3 N pz 71 0.282681 3 N pz 154 -0.223089 6 N pz 63 0.201861 3 N pz 158 -0.202254 6 N pz 150 -0.143129 6 N pz 9 0.109912 1 C pz 38 -0.095188 2 O pz 125 -0.087682 5 O pz 13 0.078196 1 C pz Vector 25 Occ=2.000000D+00 E=-3.567066D-01 MO Center= -1.4D-01, 1.5D+00, -2.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.352907 5 O px 127 0.321335 5 O px 119 0.239341 5 O px 184 -0.169470 7 N s 66 0.139546 3 N py 112 0.137623 4 C dxy 159 -0.117742 6 N s 181 -0.109872 7 N px 182 0.101176 7 N py 152 0.098133 6 N px Vector 26 Occ=2.000000D+00 E=-2.981792D-01 MO Center= 3.0D-01, 4.1D-01, 7.7D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 -0.240975 6 N pz 154 -0.233824 6 N pz 125 0.229744 5 O pz 183 0.214116 7 N pz 129 0.212355 5 O pz 187 0.208188 7 N pz 9 0.183861 1 C pz 13 0.165783 1 C pz 121 0.154283 5 O pz 150 -0.152393 6 N pz Vector 27 Occ=0.000000D+00 E=-2.050687D-02 MO Center= -1.7D+00, -2.1D+00, 9.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 -1.508288 8 H s 188 1.491653 7 N s 16 -0.974519 1 C py 101 0.976307 4 C s 217 -0.954376 9 H s 72 0.553819 3 N s 14 -0.515897 1 C s 15 -0.415191 1 C px 103 -0.364976 4 C py 159 -0.365557 6 N s Vector 28 Occ=0.000000D+00 E= 5.621669D-03 MO Center= 7.6D-01, 4.9D-01, -4.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.808647 10 H s 217 1.179512 9 H s 207 -1.173298 8 H s 188 -1.163197 7 N s 160 -0.908625 6 N px 72 -0.801564 3 N s 14 0.758586 1 C s 161 -0.661534 6 N py 226 0.645414 10 H s 101 -0.497797 4 C s Vector 29 Occ=0.000000D+00 E= 1.196412D-02 MO Center= -4.4D-01, 1.8D-01, -5.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.464399 9 H s 227 -1.831311 10 H s 14 -1.590473 1 C s 188 1.556618 7 N s 73 1.531242 3 N px 160 1.282163 6 N px 216 0.783820 9 H s 207 -0.766705 8 H s 102 0.711780 4 C px 159 -0.686435 6 N s Vector 30 Occ=0.000000D+00 E= 3.927392D-02 MO Center= -3.8D-01, -6.1D-01, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.589554 1 C py 14 2.206619 1 C s 159 1.747095 6 N s 72 -1.444245 3 N s 17 1.417156 1 C pz 188 -1.307270 7 N s 97 1.192318 4 C s 103 1.087184 4 C py 73 -1.041191 3 N px 104 0.901862 4 C pz Vector 31 Occ=0.000000D+00 E= 4.664154D-02 MO Center= 6.7D-02, -5.5D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.020334 1 C s 101 4.723134 4 C s 72 -2.988830 3 N s 188 -2.486518 7 N s 159 -2.131090 6 N s 10 1.790984 1 C s 227 -1.463380 10 H s 207 -1.413032 8 H s 97 1.303135 4 C s 130 -1.184704 5 O s Vector 32 Occ=0.000000D+00 E= 5.515842D-02 MO Center= 3.3D-01, -3.7D-01, -1.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.277354 1 C py 103 1.081192 4 C py 130 -1.045165 5 O s 188 0.765169 7 N s 17 -0.750932 1 C pz 15 -0.694990 1 C px 190 -0.578118 7 N py 13 -0.564080 1 C pz 191 0.562427 7 N pz 75 0.521425 3 N pz Vector 33 Occ=0.000000D+00 E= 6.155142D-02 MO Center= 5.0D-01, 1.2D-01, -4.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.801987 1 C px 188 -2.214760 7 N s 16 -1.773848 1 C py 101 -1.771079 4 C s 130 1.755387 5 O s 103 -1.693865 4 C py 72 1.615015 3 N s 217 1.537082 9 H s 14 -1.268601 1 C s 102 -1.143586 4 C px Vector 34 Occ=0.000000D+00 E= 6.507741D-02 MO Center= -1.1D+00, -1.2D-01, 8.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.917512 3 N s 15 4.089253 1 C px 14 -3.744803 1 C s 103 2.250093 4 C py 130 -2.203935 5 O s 207 1.791409 8 H s 102 -1.724598 4 C px 74 -1.463640 3 N py 43 1.174730 2 O s 10 -1.098947 1 C s Vector 35 Occ=0.000000D+00 E= 7.807126D-02 MO Center= -2.5D-01, 2.2D-01, 2.0D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.094195 1 C py 101 -2.780612 4 C s 14 2.367099 1 C s 188 -2.048284 7 N s 72 -1.967601 3 N s 104 -1.872280 4 C pz 17 1.556396 1 C pz 159 1.406077 6 N s 43 1.361925 2 O s 130 0.803666 5 O s Vector 36 Occ=0.000000D+00 E= 8.390285D-02 MO Center= -1.3D-01, 9.2D-01, 4.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.049057 6 N s 101 2.975379 4 C s 16 -2.292889 1 C py 188 1.987986 7 N s 102 1.662386 4 C px 104 1.234116 4 C pz 15 -1.042147 1 C px 207 -0.855716 8 H s 14 -0.849405 1 C s 72 0.717418 3 N s Vector 37 Occ=0.000000D+00 E= 9.554847D-02 MO Center= -4.0D-01, -4.0D-01, 5.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.755392 1 C s 101 -8.023242 4 C s 159 5.383484 6 N s 103 4.542541 4 C py 188 -3.952330 7 N s 207 -3.266843 8 H s 72 3.080754 3 N s 160 -2.569459 6 N px 43 -2.540556 2 O s 16 -1.962193 1 C py Vector 38 Occ=0.000000D+00 E= 1.044838D-01 MO Center= -3.4D-01, 8.2D-01, 2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 7.084151 4 C px 159 -6.865902 6 N s 72 5.121116 3 N s 14 -3.822777 1 C s 217 3.764442 9 H s 15 3.176678 1 C px 101 3.009692 4 C s 227 -2.826488 10 H s 43 1.860051 2 O s 188 -1.349906 7 N s Vector 39 Occ=0.000000D+00 E= 1.178031D-01 MO Center= 2.1D-01, -1.0D-01, -3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 21.251560 4 C s 14 -18.944952 1 C s 188 17.636508 7 N s 159 -14.854720 6 N s 16 -10.948935 1 C py 103 -8.610112 4 C py 161 4.366384 6 N py 190 4.306047 7 N py 43 -2.650041 2 O s 207 -2.374222 8 H s Vector 40 Occ=0.000000D+00 E= 1.322239D-01 MO Center= -6.4D-01, 2.7D-02, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -4.530571 4 C s 73 4.427901 3 N px 14 2.600453 1 C s 10 -2.091304 1 C s 217 1.869545 9 H s 97 -1.608912 4 C s 216 1.599630 9 H s 160 1.536767 6 N px 161 1.311055 6 N py 74 1.215070 3 N py Vector 41 Occ=0.000000D+00 E= 1.425956D-01 MO Center= -1.1D+00, 6.5D-02, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.672682 6 N s 188 -6.471560 7 N s 73 -4.524918 3 N px 217 -3.889454 9 H s 161 -3.806075 6 N py 10 3.119822 1 C s 160 -2.855507 6 N px 72 -2.821507 3 N s 190 -2.310248 7 N py 16 2.084383 1 C py Vector 42 Occ=0.000000D+00 E= 1.447357D-01 MO Center= 1.1D+00, 7.8D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.712994 1 C s 101 -9.773646 4 C s 16 4.872671 1 C py 103 3.825997 4 C py 161 3.506924 6 N py 160 3.414786 6 N px 227 -2.937985 10 H s 97 2.116731 4 C s 74 1.958332 3 N py 68 -1.798131 3 N s Vector 43 Occ=0.000000D+00 E= 1.548773D-01 MO Center= 1.2D+00, 5.1D-01, -2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.967477 7 N s 101 6.799214 4 C s 159 5.326423 6 N s 14 -4.881514 1 C s 160 4.647689 6 N px 190 -3.545179 7 N py 73 3.374315 3 N px 227 -3.264084 10 H s 72 2.648956 3 N s 161 -2.401643 6 N py Vector 44 Occ=0.000000D+00 E= 1.671473D-01 MO Center= -6.2D-01, -1.3D+00, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.000242 1 C s 72 -3.822027 3 N s 15 -3.519445 1 C px 101 3.209579 4 C s 16 -2.680844 1 C py 206 -2.626538 8 H s 10 1.963171 1 C s 189 1.697959 7 N px 217 -1.623774 9 H s 103 -1.136005 4 C py Vector 45 Occ=0.000000D+00 E= 1.889312D-01 MO Center= 1.9D-01, -6.2D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.978143 1 C s 101 -4.045746 4 C s 14 3.776988 1 C s 74 3.104581 3 N py 97 -2.906404 4 C s 102 2.133504 4 C px 189 1.997386 7 N px 15 -1.890283 1 C px 207 -1.486035 8 H s 160 -1.354512 6 N px Vector 46 Occ=0.000000D+00 E= 1.930121D-01 MO Center= 5.7D-01, -6.2D-01, 8.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.341366 4 C s 14 -3.199549 1 C s 188 -2.992757 7 N s 97 -2.744879 4 C s 189 2.718235 7 N px 103 -2.045351 4 C py 160 -2.031826 6 N px 16 -1.466090 1 C py 206 1.439866 8 H s 74 -1.172515 3 N py Vector 47 Occ=0.000000D+00 E= 1.999366D-01 MO Center= 4.7D-01, 3.9D-01, -5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.405555 4 C s 72 4.029935 3 N s 101 -4.000573 4 C s 159 2.862039 6 N s 73 2.495087 3 N px 162 -2.375739 6 N pz 104 1.636013 4 C pz 15 -1.503796 1 C px 75 -1.468266 3 N pz 74 1.358499 3 N py Vector 48 Occ=0.000000D+00 E= 2.092743D-01 MO Center= -3.0D-01, -1.8D-01, 6.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -11.603891 4 C s 72 10.790214 3 N s 159 7.642658 6 N s 97 -3.509291 4 C s 10 -3.119106 1 C s 16 2.824099 1 C py 103 2.654758 4 C py 14 -2.562027 1 C s 216 -2.520675 9 H s 207 1.936201 8 H s Vector 49 Occ=0.000000D+00 E= 2.305924D-01 MO Center= -2.3D-01, 1.1D-01, -4.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.557012 3 N py 159 -3.728803 6 N s 14 3.650007 1 C s 102 3.610613 4 C px 15 -3.448499 1 C px 160 2.636180 6 N px 161 -2.622166 6 N py 190 -2.438665 7 N py 10 2.349744 1 C s 16 1.892657 1 C py Vector 50 Occ=0.000000D+00 E= 2.320470D-01 MO Center= 4.2D-01, -7.0D-01, 2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -5.747751 3 N s 16 5.696314 1 C py 14 4.771399 1 C s 159 3.948637 6 N s 101 -3.552642 4 C s 190 -2.908259 7 N py 73 -2.747530 3 N px 17 -2.304605 1 C pz 161 2.169352 6 N py 191 2.102011 7 N pz Vector 51 Occ=0.000000D+00 E= 2.402997D-01 MO Center= 1.1D-01, -7.6D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.622508 6 N s 72 -6.086890 3 N s 14 5.577658 1 C s 101 -4.127630 4 C s 190 -2.978938 7 N py 191 -2.533431 7 N pz 17 2.494594 1 C pz 15 -2.244249 1 C px 102 -1.883136 4 C px 226 -1.859828 10 H s Vector 52 Occ=0.000000D+00 E= 2.471866D-01 MO Center= -1.8D-01, -1.2D+00, 6.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.764102 6 N s 14 -8.230754 1 C s 10 -4.612669 1 C s 16 -4.590247 1 C py 97 -3.926315 4 C s 161 -3.814921 6 N py 15 -3.478141 1 C px 73 3.189862 3 N px 188 -3.158295 7 N s 190 -3.065310 7 N py Vector 53 Occ=0.000000D+00 E= 2.645264D-01 MO Center= -2.5D-02, 1.9D-01, 3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.572832 6 N s 188 -6.232724 7 N s 73 -6.153864 3 N px 216 -5.523699 9 H s 226 -4.631657 10 H s 97 4.060288 4 C s 14 3.817038 1 C s 160 3.511236 6 N px 10 3.385423 1 C s 217 -1.955000 9 H s Vector 54 Occ=0.000000D+00 E= 2.685688D-01 MO Center= 1.3D-01, -1.0D+00, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.126989 6 N s 188 -7.243059 7 N s 190 -5.135219 7 N py 161 -4.437651 6 N py 206 -3.473793 8 H s 14 3.299332 1 C s 15 -2.902512 1 C px 46 2.689076 2 O pz 101 -2.002882 4 C s 16 1.912577 1 C py Vector 55 Occ=0.000000D+00 E= 2.784213D-01 MO Center= -2.3D-01, -3.0D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.652260 1 C s 101 -7.186984 4 C s 188 -6.079183 7 N s 74 5.521086 3 N py 72 -3.979147 3 N s 206 -3.962098 8 H s 43 3.890440 2 O s 46 2.866399 2 O pz 216 2.603005 9 H s 97 -2.518003 4 C s Vector 56 Occ=0.000000D+00 E= 2.936712D-01 MO Center= -4.4D-01, -4.3D-01, -1.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.899128 3 N s 101 -6.829652 4 C s 159 4.373850 6 N s 43 -3.951685 2 O s 216 -3.188160 9 H s 14 2.973972 1 C s 188 -2.753985 7 N s 130 -2.653447 5 O s 97 -2.205358 4 C s 103 2.079689 4 C py Vector 57 Occ=0.000000D+00 E= 2.943867D-01 MO Center= -2.4D-01, 2.3D-01, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.176622 6 N s 188 -11.697524 7 N s 101 -7.593132 4 C s 72 -6.868006 3 N s 14 6.545846 1 C s 190 -4.893599 7 N py 16 4.726375 1 C py 216 3.744443 9 H s 10 3.220569 1 C s 43 -3.128859 2 O s Vector 58 Occ=0.000000D+00 E= 3.006863D-01 MO Center= 8.4D-01, 2.4D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 25.208743 7 N s 159 -19.180120 6 N s 161 11.742216 6 N py 190 10.344689 7 N py 102 -4.141725 4 C px 16 -3.577939 1 C py 73 3.389708 3 N px 226 -3.402856 10 H s 206 -3.011434 8 H s 10 -2.821012 1 C s Vector 59 Occ=0.000000D+00 E= 3.203333D-01 MO Center= -2.1D-01, 1.2D+00, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -14.023572 7 N s 159 13.045970 6 N s 190 -5.203173 7 N py 43 -4.215613 2 O s 161 -3.817571 6 N py 101 -3.766687 4 C s 14 3.296276 1 C s 10 2.889101 1 C s 206 2.753945 8 H s 46 -2.713898 2 O pz Vector 60 Occ=0.000000D+00 E= 3.263553D-01 MO Center= 2.8D-01, 3.6D-01, 9.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.849575 6 N s 72 -9.513558 3 N s 101 -9.326123 4 C s 14 8.398095 1 C s 73 -6.553921 3 N px 160 -6.458855 6 N px 161 -5.730415 6 N py 226 4.121600 10 H s 103 3.995233 4 C py 155 -3.863668 6 N s Vector 61 Occ=0.000000D+00 E= 3.397179D-01 MO Center= -3.7D-02, 1.2D+00, 2.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 23.448395 6 N s 188 -20.677899 7 N s 190 -7.522059 7 N py 161 -6.684358 6 N py 160 4.452647 6 N px 101 -3.996668 4 C s 102 -3.763263 4 C px 14 3.517242 1 C s 226 -3.084868 10 H s 131 2.954295 5 O px Vector 62 Occ=0.000000D+00 E= 3.437511D-01 MO Center= -1.4D-01, 1.5D+00, -1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 27.015501 6 N s 188 -24.393015 7 N s 14 21.298959 1 C s 101 -19.643171 4 C s 103 10.313675 4 C py 16 7.052620 1 C py 190 -6.031181 7 N py 97 -5.388862 4 C s 10 5.204816 1 C s 161 -5.212299 6 N py Vector 63 Occ=0.000000D+00 E= 3.530259D-01 MO Center= 2.5D-01, 2.0D-02, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.178058 7 N s 101 18.224211 4 C s 159 -15.864738 6 N s 14 -14.502630 1 C s 16 -11.297670 1 C py 190 7.631955 7 N py 103 -7.471616 4 C py 160 -7.389039 6 N px 130 -5.653622 5 O s 226 4.832534 10 H s Vector 64 Occ=0.000000D+00 E= 3.750752D-01 MO Center= -2.9D-01, -4.1D-01, -5.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.497938 4 C s 43 -8.183054 2 O s 72 -6.244131 3 N s 14 -5.160576 1 C s 10 4.812242 1 C s 16 -4.172280 1 C py 97 3.979566 4 C s 103 -3.796058 4 C py 188 3.651300 7 N s 102 -3.251345 4 C px Vector 65 Occ=0.000000D+00 E= 3.892609D-01 MO Center= 6.1D-01, -1.7D-01, 8.5D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.274078 7 N s 43 -10.016764 2 O s 160 8.860905 6 N px 159 -8.448078 6 N s 97 6.228283 4 C s 101 5.967996 4 C s 72 5.824066 3 N s 226 -5.192329 10 H s 14 -5.110222 1 C s 189 -4.419675 7 N px Vector 66 Occ=0.000000D+00 E= 4.020379D-01 MO Center= -4.9D-01, 9.4D-01, 4.1D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.968928 5 O s 43 -9.032036 2 O s 74 -6.756770 3 N py 188 -6.514977 7 N s 161 -4.571505 6 N py 132 -4.097546 5 O py 190 -3.361467 7 N py 97 -3.263553 4 C s 160 3.038979 6 N px 45 -2.967944 2 O py Vector 67 Occ=0.000000D+00 E= 4.629768D-01 MO Center= -4.1D-01, 8.6D-03, -1.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 4.741783 9 H s 101 3.751102 4 C s 130 -3.264103 5 O s 159 -3.032160 6 N s 188 3.043120 7 N s 12 -2.817385 1 C py 226 2.822904 10 H s 69 2.651978 3 N px 99 2.605377 4 C py 68 2.588650 3 N s Vector 68 Occ=0.000000D+00 E= 5.049811D-01 MO Center= -2.9D-02, 3.0D-01, 1.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 21.921676 6 N s 188 -16.868601 7 N s 10 11.877976 1 C s 97 -11.834933 4 C s 101 -9.268110 4 C s 14 8.403469 1 C s 190 -7.188038 7 N py 130 5.004243 5 O s 161 -4.974827 6 N py 226 -4.689250 10 H s Vector 69 Occ=0.000000D+00 E= 5.165983D-01 MO Center= -8.2D-01, -1.7D+00, 4.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.746275 1 C s 10 4.588633 1 C s 206 -4.223324 8 H s 159 3.487796 6 N s 73 -3.154614 3 N px 97 3.009275 4 C s 72 -2.235313 3 N s 16 2.192037 1 C py 101 -2.168836 4 C s 45 -1.965179 2 O py Vector 70 Occ=0.000000D+00 E= 5.375613D-01 MO Center= -1.0D-02, -1.3D-01, 6.6D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.545226 4 C s 11 3.417844 1 C px 159 -2.798516 6 N s 184 -2.296266 7 N s 93 -1.804727 4 C s 43 1.625870 2 O s 74 -1.563580 3 N py 101 1.563175 4 C s 185 1.396021 7 N px 188 -1.296309 7 N s Vector 71 Occ=0.000000D+00 E= 5.400025D-01 MO Center= -5.8D-02, -4.5D-01, -2.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 18.035617 1 C s 97 11.656171 4 C s 72 -8.798900 3 N s 101 5.507871 4 C s 188 -4.877449 7 N s 6 -4.746426 1 C s 14 4.720711 1 C s 43 -3.621884 2 O s 184 -3.225207 7 N s 68 -3.028580 3 N s Vector 72 Occ=0.000000D+00 E= 5.838124D-01 MO Center= -3.3D-01, 1.3D-01, 1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.973813 1 C s 72 -5.492486 3 N s 14 5.380090 1 C s 97 5.195686 4 C s 188 -5.163257 7 N s 68 -3.333317 3 N s 12 3.074229 1 C py 73 -2.910241 3 N px 99 -2.822563 4 C py 160 2.781115 6 N px Vector 73 Occ=0.000000D+00 E= 5.924031D-01 MO Center= -2.5D-01, -8.7D-01, 7.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.831483 6 N s 206 3.160875 8 H s 11 3.100131 1 C px 97 -3.098670 4 C s 188 -3.089629 7 N s 68 2.952288 3 N s 184 -2.762624 7 N s 155 2.735805 6 N s 98 -2.484359 4 C px 72 2.414803 3 N s Vector 74 Occ=0.000000D+00 E= 6.071423D-01 MO Center= 6.0D-01, -7.0D-02, -1.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.804798 7 N s 97 9.388555 4 C s 159 -8.711338 6 N s 101 7.421783 4 C s 14 -6.327010 1 C s 72 5.898072 3 N s 226 -5.012191 10 H s 68 4.871672 3 N s 190 4.889888 7 N py 16 -4.734756 1 C py Vector 75 Occ=0.000000D+00 E= 6.282530D-01 MO Center= -5.9D-02, -1.4D-01, -2.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.859346 4 C s 159 -10.871597 6 N s 72 -8.377017 3 N s 99 -7.518517 4 C py 188 7.235534 7 N s 68 -6.417278 3 N s 155 -5.114143 6 N s 43 4.384402 2 O s 10 -3.450584 1 C s 126 3.376079 5 O s Vector 76 Occ=0.000000D+00 E= 6.481126D-01 MO Center= 2.4D-02, 1.5D-01, 5.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.541312 1 C s 97 -6.426648 4 C s 188 -6.238434 7 N s 14 4.571671 1 C s 226 4.494007 10 H s 160 -3.944908 6 N px 6 -3.101658 1 C s 161 -2.649810 6 N py 189 2.655264 7 N px 216 -2.367304 9 H s Vector 77 Occ=0.000000D+00 E= 6.608620D-01 MO Center= -1.8D-01, 6.1D-01, 5.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.518688 3 N s 159 -6.982829 6 N s 97 6.936814 4 C s 216 -6.584068 9 H s 73 -5.017196 3 N px 102 4.936904 4 C px 161 -4.619019 6 N py 226 4.067330 10 H s 98 3.951174 4 C px 101 3.893657 4 C s Vector 78 Occ=0.000000D+00 E= 6.717994D-01 MO Center= -8.8D-02, -4.3D-01, -7.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -8.155354 4 C s 72 7.836163 3 N s 11 5.237000 1 C px 184 -4.750161 7 N s 10 -3.799967 1 C s 130 3.750216 5 O s 188 -3.263150 7 N s 101 -3.165172 4 C s 68 -2.880558 3 N s 14 -2.859823 1 C s Vector 79 Occ=0.000000D+00 E= 6.829755D-01 MO Center= -2.0D-01, -3.0D-01, 3.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.589013 1 C s 72 -4.278467 3 N s 10 3.829178 1 C s 99 -2.357426 4 C py 184 2.280583 7 N s 69 -1.840128 3 N px 73 -1.766586 3 N px 216 -1.626580 9 H s 6 -1.607558 1 C s 98 -1.614463 4 C px Vector 80 Occ=0.000000D+00 E= 7.171116D-01 MO Center= -3.3D-01, 4.8D-01, 3.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.648611 4 C s 98 -3.754212 4 C px 73 -3.247195 3 N px 72 -3.168244 3 N s 68 -2.842145 3 N s 188 2.691840 7 N s 43 -2.468092 2 O s 216 -2.361283 9 H s 10 2.255987 1 C s 184 2.233804 7 N s Vector 81 Occ=0.000000D+00 E= 7.175350D-01 MO Center= -2.2D-01, 2.6D-01, -3.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 6.470317 3 N s 12 -4.897131 1 C py 101 -4.055047 4 C s 155 -3.693874 6 N s 69 3.054371 3 N px 73 2.223864 3 N px 39 -2.206428 2 O s 130 -2.089626 5 O s 216 2.001953 9 H s 97 1.965988 4 C s Vector 82 Occ=0.000000D+00 E= 7.283692D-01 MO Center= -4.1D-01, 7.0D-01, -1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.555725 3 N s 97 -7.124306 4 C s 98 5.351046 4 C px 10 -5.084709 1 C s 101 -4.946984 4 C s 130 3.826391 5 O s 155 -3.638989 6 N s 43 3.029011 2 O s 160 2.598360 6 N px 159 -2.530257 6 N s Vector 83 Occ=0.000000D+00 E= 7.522411D-01 MO Center= -1.1D-01, -1.9D-01, 3.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.595345 1 C s 101 -9.198284 4 C s 43 -6.790729 2 O s 12 -6.574918 1 C py 99 -6.007387 4 C py 130 4.721319 5 O s 159 4.584756 6 N s 184 4.265712 7 N s 68 3.525912 3 N s 70 -3.489040 3 N py Vector 84 Occ=0.000000D+00 E= 7.593928D-01 MO Center= 4.2D-01, -4.4D-01, 1.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.046717 3 N s 188 -6.238019 7 N s 155 5.884132 6 N s 184 5.039666 7 N s 159 -4.911468 6 N s 72 3.461815 3 N s 73 2.526928 3 N px 99 2.504872 4 C py 11 2.477129 1 C px 39 2.474504 2 O s Vector 85 Occ=0.000000D+00 E= 7.690812D-01 MO Center= -1.7D-02, 5.4D-01, -4.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.564089 3 N s 155 -2.463312 6 N s 73 -1.651692 3 N px 12 -1.487196 1 C py 216 -1.411378 9 H s 160 -1.297082 6 N px 97 1.002722 4 C s 43 -0.944047 2 O s 98 0.919710 4 C px 226 0.917802 10 H s Vector 86 Occ=0.000000D+00 E= 7.947033D-01 MO Center= 1.0D+00, 1.1D-01, -1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.612070 6 N s 97 -6.893668 4 C s 160 -4.801726 6 N px 161 -4.171643 6 N py 188 -4.067111 7 N s 101 -4.042321 4 C s 226 3.967013 10 H s 155 -3.895879 6 N s 156 -2.520564 6 N px 184 2.426161 7 N s Vector 87 Occ=0.000000D+00 E= 8.195305D-01 MO Center= -3.4D-01, -1.9D-02, 2.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 14.881517 3 N s 72 -7.379119 3 N s 184 -5.307034 7 N s 97 -4.688121 4 C s 160 -4.691083 6 N px 226 4.235929 10 H s 64 -4.071518 3 N s 155 -3.828263 6 N s 10 -3.618863 1 C s 73 -3.549151 3 N px Vector 88 Occ=0.000000D+00 E= 8.256532D-01 MO Center= -3.1D-02, -2.0D-01, -7.5D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.405295 4 C s 68 4.229131 3 N s 10 -2.665739 1 C s 39 2.167791 2 O s 155 -1.692623 6 N s 98 1.630079 4 C px 14 -1.504177 1 C s 226 1.298318 10 H s 130 1.266932 5 O s 161 -1.175629 6 N py Vector 89 Occ=0.000000D+00 E= 8.346371D-01 MO Center= 3.1D-01, -6.7D-02, 1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.207452 1 C s 159 8.287058 6 N s 155 -6.950007 6 N s 72 -5.890472 3 N s 184 -5.877729 7 N s 160 -5.800739 6 N px 73 -5.184541 3 N px 14 4.823406 1 C s 188 -4.197355 7 N s 101 -3.762581 4 C s Vector 90 Occ=0.000000D+00 E= 8.532470D-01 MO Center= 9.3D-01, -6.5D-01, 2.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.436736 7 N s 159 16.788554 6 N s 14 8.668099 1 C s 101 -7.801364 4 C s 97 -6.113498 4 C s 161 -4.118438 6 N py 10 3.287543 1 C s 160 -2.981742 6 N px 103 2.689730 4 C py 11 2.471245 1 C px Vector 91 Occ=0.000000D+00 E= 8.669541D-01 MO Center= 5.6D-01, -1.1D-01, -1.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.932249 6 N s 188 -10.855750 7 N s 101 -5.321356 4 C s 14 3.794638 1 C s 97 -3.563577 4 C s 184 3.017828 7 N s 161 -2.846010 6 N py 160 -2.364267 6 N px 16 2.290798 1 C py 43 2.108089 2 O s Vector 92 Occ=0.000000D+00 E= 8.856927D-01 MO Center= 4.3D-01, -2.7D-01, 2.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 10.137940 6 N s 97 -9.013278 4 C s 184 -5.825247 7 N s 159 -5.072448 6 N s 130 3.845252 5 O s 14 -3.455002 1 C s 186 -3.274797 7 N py 156 -3.055062 6 N px 74 -2.795378 3 N py 101 2.804840 4 C s Vector 93 Occ=0.000000D+00 E= 9.156535D-01 MO Center= 4.9D-01, -6.1D-01, -2.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.568920 7 N s 159 -11.060395 6 N s 184 -9.803645 7 N s 155 9.665177 6 N s 101 6.499441 4 C s 190 4.797833 7 N py 14 -4.590474 1 C s 10 3.897728 1 C s 16 -3.707553 1 C py 161 2.950603 6 N py Vector 94 Occ=0.000000D+00 E= 9.360174D-01 MO Center= 9.5D-02, -3.6D-01, -5.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.523216 7 N s 159 -9.039699 6 N s 11 -4.186908 1 C px 39 3.817598 2 O s 101 3.650284 4 C s 14 -3.450136 1 C s 98 3.445155 4 C px 157 -3.437627 6 N py 185 -3.312974 7 N px 99 3.046833 4 C py Vector 95 Occ=0.000000D+00 E= 9.486703D-01 MO Center= 1.0D-02, -3.5D-01, 2.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.206157 7 N s 188 -10.785343 7 N s 159 9.797644 6 N s 155 -7.851269 6 N s 14 6.837728 1 C s 101 -6.501685 4 C s 10 -6.265887 1 C s 11 -4.157751 1 C px 12 -4.136363 1 C py 68 3.900700 3 N s Vector 96 Occ=0.000000D+00 E= 9.870750D-01 MO Center= -3.8D-02, -8.2D-01, -4.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.225443 1 C s 43 -8.509738 2 O s 159 7.732667 6 N s 68 -6.636522 3 N s 155 -6.462833 6 N s 99 -5.571655 4 C py 188 -5.486802 7 N s 97 5.397321 4 C s 130 3.833348 5 O s 190 -3.499924 7 N py Vector 97 Occ=0.000000D+00 E= 1.001240D+00 MO Center= -1.6D-01, 1.4D-01, -6.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.650003 7 N s 184 -4.396455 7 N s 159 -4.304825 6 N s 155 4.081363 6 N s 101 2.878930 4 C s 39 2.681455 2 O s 130 -2.650858 5 O s 69 2.222864 3 N px 14 -1.976959 1 C s 99 1.934983 4 C py Vector 98 Occ=0.000000D+00 E= 1.029410D+00 MO Center= 1.0D-02, -2.7D-03, -6.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.518204 4 C s 99 -6.171323 4 C py 188 -5.719068 7 N s 68 -5.323556 3 N s 155 -4.405222 6 N s 130 4.037323 5 O s 69 -3.134032 3 N px 160 2.980559 6 N px 126 2.941756 5 O s 10 2.920761 1 C s Vector 99 Occ=0.000000D+00 E= 1.045893D+00 MO Center= -3.4D-01, -2.4D-01, -5.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 5.005664 3 N px 155 3.753182 6 N s 39 2.926886 2 O s 72 2.867645 3 N s 215 2.754139 9 H s 184 2.665263 7 N s 97 -2.433407 4 C s 188 -2.344636 7 N s 27 -2.221111 1 C dyy 41 1.974591 2 O py Vector 100 Occ=0.000000D+00 E= 1.075204D+00 MO Center= -7.7D-02, 9.4D-01, 2.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.702613 4 C py 130 -6.034713 5 O s 68 5.722114 3 N s 69 4.378143 3 N px 126 -3.155083 5 O s 128 3.022950 5 O py 159 2.804531 6 N s 103 2.562054 4 C py 155 2.230198 6 N s 101 -2.143411 4 C s Vector 101 Occ=0.000000D+00 E= 1.092681D+00 MO Center= -2.7D-02, 1.4D-01, -1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.078865 2 O s 10 -3.256729 1 C s 97 -2.993988 4 C s 159 -2.489771 6 N s 155 2.329633 6 N s 156 2.209707 6 N px 225 -1.800289 10 H s 101 -1.710238 4 C s 126 -1.711484 5 O s 72 1.669893 3 N s Vector 102 Occ=0.000000D+00 E= 1.107346D+00 MO Center= 4.6D-02, -6.8D-02, -3.6D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.463437 7 N s 97 7.810238 4 C s 155 -7.412140 6 N s 11 -6.124067 1 C px 99 -6.016404 4 C py 156 5.470017 6 N px 159 -5.040316 6 N s 188 5.051752 7 N s 68 -4.995294 3 N s 10 -4.658848 1 C s Vector 103 Occ=0.000000D+00 E= 1.119047D+00 MO Center= -3.9D-01, -9.2D-01, -3.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.514491 2 O s 101 -7.469169 4 C s 14 7.218075 1 C s 188 -6.820747 7 N s 16 5.878360 1 C py 68 -5.790551 3 N s 97 5.296170 4 C s 39 -3.666051 2 O s 159 3.662517 6 N s 126 -3.563789 5 O s Vector 104 Occ=0.000000D+00 E= 1.166077D+00 MO Center= -7.2D-01, -3.7D-01, -5.3D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.237349 2 O s 184 -4.180625 7 N s 14 3.940062 1 C s 159 3.741125 6 N s 101 -2.943234 4 C s 11 2.720007 1 C px 12 2.640778 1 C py 126 2.228704 5 O s 41 2.194937 2 O py 103 1.941183 4 C py Vector 105 Occ=0.000000D+00 E= 1.175356D+00 MO Center= -5.2D-01, -2.1D-01, -1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.159070 7 N s 10 -3.666044 1 C s 39 -3.001822 2 O s 159 -2.701231 6 N s 11 -2.511824 1 C px 69 2.253282 3 N px 72 2.015808 3 N s 205 1.828583 8 H s 12 -1.760710 1 C py 40 1.629194 2 O px Vector 106 Occ=0.000000D+00 E= 1.189960D+00 MO Center= 1.8D-02, 1.6D-01, -1.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -8.390309 4 C s 68 7.748469 3 N s 159 5.163871 6 N s 188 -3.785151 7 N s 39 -3.743107 2 O s 12 -3.623768 1 C py 156 -3.023600 6 N px 101 -2.973300 4 C s 160 -2.978977 6 N px 99 2.612342 4 C py Vector 107 Occ=0.000000D+00 E= 1.221212D+00 MO Center= -3.0D-01, 1.5D+00, -1.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.851718 4 C s 10 -4.019324 1 C s 68 -3.207171 3 N s 184 2.930018 7 N s 99 -2.248592 4 C py 159 -1.882138 6 N s 188 1.715317 7 N s 129 1.652237 5 O pz 155 -1.385495 6 N s 11 -1.167201 1 C px Vector 108 Occ=0.000000D+00 E= 1.235108D+00 MO Center= -1.4D-01, 1.2D+00, 7.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.005815 1 C s 188 -6.443741 7 N s 14 4.849826 1 C s 39 -4.345193 2 O s 159 4.356593 6 N s 126 3.789950 5 O s 70 3.712631 3 N py 97 -3.668297 4 C s 101 -3.424352 4 C s 11 -2.440838 1 C px Vector 109 Occ=0.000000D+00 E= 1.245398D+00 MO Center= -1.6D-02, -3.8D-01, -3.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 13.215291 1 C s 12 7.371210 1 C py 184 -6.620415 7 N s 68 -5.419417 3 N s 126 -4.829036 5 O s 72 -4.173566 3 N s 156 2.897243 6 N px 69 -2.878890 3 N px 99 2.551154 4 C py 29 -2.432701 1 C dzz Vector 110 Occ=0.000000D+00 E= 1.271977D+00 MO Center= -1.1D-01, 3.1D-01, 5.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -5.541573 4 C s 39 5.374595 2 O s 11 5.201515 1 C px 157 3.522532 6 N py 98 -3.400032 4 C px 155 3.349148 6 N s 184 -3.306014 7 N s 10 2.717924 1 C s 12 2.728859 1 C py 188 -2.632734 7 N s Vector 111 Occ=0.000000D+00 E= 1.285020D+00 MO Center= -2.2D-01, 3.6D-01, -1.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.460871 7 N s 11 -6.125101 1 C px 159 5.857825 6 N s 155 -5.446178 6 N s 126 4.970545 5 O s 39 -4.882915 2 O s 97 -4.705437 4 C s 70 4.598729 3 N py 12 -4.544558 1 C py 98 3.787505 4 C px Vector 112 Occ=0.000000D+00 E= 1.306381D+00 MO Center= 2.1D-01, -1.1D-02, 1.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.778101 4 C s 159 -6.486566 6 N s 157 -5.000083 6 N py 184 -4.903439 7 N s 188 4.905093 7 N s 39 -4.452565 2 O s 70 -4.241615 3 N py 12 -4.056851 1 C py 10 -3.303321 1 C s 190 2.107266 7 N py Vector 113 Occ=0.000000D+00 E= 1.355719D+00 MO Center= 1.8D-01, -4.1D-01, 8.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.437533 1 C s 159 7.898607 6 N s 184 7.640934 7 N s 126 7.195421 5 O s 12 -6.875214 1 C py 39 -6.415906 2 O s 157 5.833956 6 N py 188 -5.758356 7 N s 99 -5.373488 4 C py 14 3.833531 1 C s Vector 114 Occ=0.000000D+00 E= 1.370604D+00 MO Center= -1.6D-02, -1.1D-01, -8.7D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.475367 1 C s 68 -5.268204 3 N s 184 4.304195 7 N s 97 -4.119823 4 C s 155 -3.725711 6 N s 188 -3.093249 7 N s 12 3.044759 1 C py 69 -2.982675 3 N px 99 -2.836351 4 C py 11 -2.777095 1 C px Vector 115 Occ=0.000000D+00 E= 1.400044D+00 MO Center= -5.5D-01, -9.2D-01, 3.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.912447 4 C py 126 -6.245483 5 O s 68 4.020448 3 N s 155 3.549138 6 N s 156 -3.440801 6 N px 70 2.584932 3 N py 206 -2.465856 8 H s 130 -2.452052 5 O s 39 2.135970 2 O s 184 -2.033426 7 N s Vector 116 Occ=0.000000D+00 E= 1.417972D+00 MO Center= -2.4D-01, -2.2D-02, -2.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.034091 4 C s 68 7.499349 3 N s 99 5.861895 4 C py 159 -5.588779 6 N s 184 -4.546142 7 N s 155 4.244082 6 N s 126 -4.040592 5 O s 130 -4.056604 5 O s 101 3.870997 4 C s 93 -3.508091 4 C s Vector 117 Occ=0.000000D+00 E= 1.441491D+00 MO Center= -7.6D-02, 3.6D-01, -2.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.698072 1 C s 126 -8.355261 5 O s 99 7.628912 4 C py 97 6.799244 4 C s 155 4.864518 6 N s 39 4.247819 2 O s 130 -3.957633 5 O s 226 -3.839172 10 H s 12 3.426856 1 C py 216 3.359776 9 H s Vector 118 Occ=0.000000D+00 E= 1.456727D+00 MO Center= -1.0D-01, -1.3D-01, -7.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.283913 1 C s 98 5.843680 4 C px 155 -4.574751 6 N s 159 -4.012478 6 N s 39 3.355852 2 O s 156 3.274342 6 N px 6 -3.110817 1 C s 126 2.965536 5 O s 27 -2.902637 1 C dyy 24 -2.279704 1 C dxx Vector 119 Occ=0.000000D+00 E= 1.479868D+00 MO Center= -7.1D-01, -1.7D-01, -1.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.402253 5 O s 10 -7.605315 1 C s 99 -5.980481 4 C py 159 -5.223587 6 N s 188 4.257544 7 N s 216 3.454727 9 H s 98 3.264023 4 C px 128 -2.646198 5 O py 6 2.429030 1 C s 73 2.278359 3 N px Vector 120 Occ=0.000000D+00 E= 1.516278D+00 MO Center= 1.5D-01, 6.9D-01, -1.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.571741 4 C s 184 7.212661 7 N s 126 6.143959 5 O s 99 -4.750414 4 C py 155 -4.298748 6 N s 157 3.993017 6 N py 93 -3.577401 4 C s 12 -3.537847 1 C py 114 -3.493137 4 C dyy 72 -3.288813 3 N s Vector 121 Occ=0.000000D+00 E= 1.551026D+00 MO Center= -7.5D-02, 9.9D-01, 2.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.145380 4 C s 10 9.020014 1 C s 72 -8.541972 3 N s 68 -6.066222 3 N s 101 5.746611 4 C s 93 -5.481956 4 C s 126 5.211360 5 O s 111 -4.941653 4 C dxx 159 -4.695416 6 N s 99 -3.768698 4 C py Vector 122 Occ=0.000000D+00 E= 1.568837D+00 MO Center= 8.3D-02, -2.3D-01, 1.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.039891 4 C s 68 -10.545507 3 N s 99 -9.157644 4 C py 69 -7.393204 3 N px 156 6.386276 6 N px 10 6.035586 1 C s 72 -5.224566 3 N s 188 5.102728 7 N s 155 -4.904063 6 N s 159 -4.485108 6 N s Vector 123 Occ=0.000000D+00 E= 1.590548D+00 MO Center= 2.2D-01, 7.6D-02, 1.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.027658 4 C s 126 6.476458 5 O s 10 -6.286194 1 C s 14 -5.546543 1 C s 159 -5.071862 6 N s 188 4.955704 7 N s 101 4.752387 4 C s 70 4.522789 3 N py 99 -4.380921 4 C py 157 4.307660 6 N py Vector 124 Occ=0.000000D+00 E= 1.608077D+00 MO Center= 2.7D-01, -1.3D-01, -5.2D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.168930 6 N s 156 -7.295997 6 N px 97 -6.281103 4 C s 99 4.892107 4 C py 98 -4.202016 4 C px 225 3.498418 10 H s 159 3.465907 6 N s 188 -3.026782 7 N s 151 -2.819357 6 N s 160 -2.717438 6 N px Vector 125 Occ=0.000000D+00 E= 1.617710D+00 MO Center= -2.9D-02, 2.3D-01, 3.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.167673 1 C s 126 -3.099726 5 O s 159 2.946007 6 N s 99 2.830444 4 C py 184 -2.792307 7 N s 188 -2.419113 7 N s 39 2.353400 2 O s 157 -1.861692 6 N py 69 1.630902 3 N px 14 1.593401 1 C s Vector 126 Occ=0.000000D+00 E= 1.652091D+00 MO Center= -1.1D-01, 3.5D-02, 3.0D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.148898 3 N s 155 -4.277841 6 N s 69 4.179869 3 N px 184 -3.108148 7 N s 215 2.958198 9 H s 10 -2.335438 1 C s 156 2.310879 6 N px 64 -2.079121 3 N s 98 2.043645 4 C px 72 1.832483 3 N s Vector 127 Occ=0.000000D+00 E= 1.726510D+00 MO Center= 4.1D-01, 2.4D-01, 4.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.981982 7 N s 68 3.814789 3 N s 155 3.058429 6 N s 12 -2.617572 1 C py 156 -2.314819 6 N px 69 2.030409 3 N px 11 -1.694367 1 C px 93 -1.611883 4 C s 188 1.493030 7 N s 10 -1.355233 1 C s Vector 128 Occ=0.000000D+00 E= 1.734526D+00 MO Center= 4.4D-02, 9.4D-01, -1.4D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.995915 3 N s 12 -4.846651 1 C py 10 -4.412700 1 C s 69 4.429222 3 N px 184 3.797163 7 N s 72 2.801325 3 N s 155 2.597297 6 N s 156 -2.395189 6 N px 215 2.212325 9 H s 97 -1.899181 4 C s Vector 129 Occ=0.000000D+00 E= 1.809900D+00 MO Center= 8.1D-02, -6.3D-02, 5.6D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.644132 3 N s 97 -6.734802 4 C s 184 4.698335 7 N s 10 -4.419026 1 C s 155 2.793362 6 N s 69 2.753736 3 N px 185 -2.202678 7 N px 157 2.134772 6 N py 99 1.973607 4 C py 6 -1.884921 1 C s Vector 130 Occ=0.000000D+00 E= 1.846830D+00 MO Center= -3.1D-01, -1.5D-01, -2.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.299098 6 N s 70 3.007468 3 N py 97 2.881681 4 C s 98 2.808509 4 C px 101 2.401796 4 C s 155 -2.383019 6 N s 83 2.204930 3 N dxy 14 -1.951437 1 C s 114 -1.857695 4 C dyy 6 1.540904 1 C s Vector 131 Occ=0.000000D+00 E= 1.877702D+00 MO Center= 1.3D-01, -6.2D-02, -2.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.907631 7 N s 10 -7.652951 1 C s 11 -4.902214 1 C px 14 -4.699791 1 C s 101 4.245520 4 C s 185 -4.180756 7 N px 159 -3.767473 6 N s 188 3.369462 7 N s 69 2.926663 3 N px 70 2.934597 3 N py Vector 132 Occ=0.000000D+00 E= 1.930040D+00 MO Center= 3.8D-01, -2.9D-01, 8.5D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 17.181951 7 N s 155 -10.478133 6 N s 186 5.560864 7 N py 157 4.916696 6 N py 159 4.833298 6 N s 68 -4.803936 3 N s 188 -4.712658 7 N s 10 -4.258532 1 C s 97 3.833547 4 C s 12 -3.621941 1 C py Vector 133 Occ=0.000000D+00 E= 1.956802D+00 MO Center= 1.5D-01, -2.8D-02, -5.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 15.055787 3 N s 184 7.576461 7 N s 12 -3.437753 1 C py 155 3.208287 6 N s 27 -3.034572 1 C dyy 186 2.825032 7 N py 188 -2.735424 7 N s 87 -2.459615 3 N dzz 6 -2.185186 1 C s 215 -2.180176 9 H s Vector 134 Occ=0.000000D+00 E= 1.995141D+00 MO Center= 1.2D-01, -4.9D-01, 5.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.589848 6 N s 159 -7.344871 6 N s 188 4.736188 7 N s 11 -2.131245 1 C px 10 -2.119375 1 C s 101 2.126388 4 C s 225 -2.051845 10 H s 184 1.963769 7 N s 185 -1.957682 7 N px 186 -1.927107 7 N py Vector 135 Occ=0.000000D+00 E= 2.003225D+00 MO Center= 1.2D-01, 1.2D-01, -3.0D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.605974 7 N s 68 -3.966173 3 N s 155 -3.778500 6 N s 11 -3.267461 1 C px 185 -3.228854 7 N px 156 2.727096 6 N px 159 -2.564305 6 N s 188 2.267670 7 N s 97 2.114247 4 C s 98 1.889819 4 C px Vector 136 Occ=0.000000D+00 E= 2.024949D+00 MO Center= 3.2D-01, 3.1D-01, 3.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.093855 6 N s 159 -9.034435 6 N s 68 -8.307798 3 N s 184 -7.682600 7 N s 188 4.446358 7 N s 101 3.938618 4 C s 225 -3.723648 10 H s 160 3.562161 6 N px 14 -3.161804 1 C s 161 3.124371 6 N py Vector 137 Occ=0.000000D+00 E= 2.054467D+00 MO Center= -2.6D-01, -8.6D-01, -3.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.268052 3 N s 184 -5.145384 7 N s 159 4.445137 6 N s 11 3.919493 1 C px 188 -3.654939 7 N s 97 -3.534970 4 C s 185 2.353964 7 N px 215 -2.265554 9 H s 156 -2.185224 6 N px 28 -1.696594 1 C dyz Vector 138 Occ=0.000000D+00 E= 2.132206D+00 MO Center= 3.9D-01, 1.8D-01, 4.8D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.329188 7 N s 68 4.283977 3 N s 159 -3.828208 6 N s 114 -3.481045 4 C dyy 10 -3.455304 1 C s 186 -2.880728 7 N py 172 2.475737 6 N dyy 99 2.328879 4 C py 190 2.268925 7 N py 185 -2.241340 7 N px Vector 139 Occ=0.000000D+00 E= 2.143604D+00 MO Center= 9.1D-02, 2.7D-01, -6.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.507123 7 N s 215 5.528115 9 H s 225 5.237184 10 H s 114 5.014495 4 C dyy 159 4.918012 6 N s 126 -4.110364 5 O s 82 -3.967380 3 N dxx 188 -3.469259 7 N s 101 -3.174422 4 C s 93 2.832387 4 C s Vector 140 Occ=0.000000D+00 E= 2.207192D+00 MO Center= -5.4D-02, -5.9D-02, -9.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.001677 7 N s 184 5.797770 7 N s 68 -5.129757 3 N s 39 4.373547 2 O s 205 -3.724913 8 H s 159 2.403987 6 N s 10 2.376443 1 C s 72 2.344300 3 N s 25 2.215328 1 C dxy 42 2.226278 2 O pz Vector 141 Occ=0.000000D+00 E= 2.227879D+00 MO Center= 2.1D-01, 1.3D-01, 2.3D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.815000 7 N s 188 -8.705079 7 N s 68 -4.858344 3 N s 159 4.713533 6 N s 155 -4.577970 6 N s 14 3.762509 1 C s 101 -3.661194 4 C s 25 3.173238 1 C dxy 180 -2.896208 7 N s 64 2.631088 3 N s Vector 142 Occ=0.000000D+00 E= 2.266352D+00 MO Center= 8.2D-02, -3.9D-01, -3.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.700109 2 O s 155 3.315276 6 N s 188 -3.092550 7 N s 205 -2.728174 8 H s 12 2.538032 1 C py 25 -2.479047 1 C dxy 112 2.138894 4 C dxy 215 -2.027930 9 H s 157 -1.775281 6 N py 68 1.765910 3 N s Vector 143 Occ=0.000000D+00 E= 2.276233D+00 MO Center= -2.5D-01, -9.2D-01, -1.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.230691 7 N s 188 -5.525144 7 N s 39 -4.944666 2 O s 205 4.965262 8 H s 155 -3.965846 6 N s 14 3.407673 1 C s 159 3.258470 6 N s 10 -2.882245 1 C s 101 -2.867139 4 C s 215 -2.834924 9 H s Vector 144 Occ=0.000000D+00 E= 2.289228D+00 MO Center= 3.8D-02, -4.9D-01, 2.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.825039 6 N s 205 3.737091 8 H s 159 -2.906530 6 N s 39 -2.780780 2 O s 27 2.750271 1 C dyy 10 -2.706467 1 C s 114 -2.443636 4 C dyy 70 -2.159899 3 N py 225 -2.145793 10 H s 42 -2.103893 2 O pz Vector 145 Occ=0.000000D+00 E= 2.371456D+00 MO Center= 1.3D-01, -9.8D-03, 3.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.166413 6 N s 39 -5.306262 2 O s 188 -5.080129 7 N s 155 -4.397166 6 N s 225 -4.288515 10 H s 215 4.165993 9 H s 72 -3.687048 3 N s 169 3.440514 6 N dxx 112 3.348533 4 C dxy 184 3.264712 7 N s Vector 146 Occ=0.000000D+00 E= 2.467658D+00 MO Center= -2.0D-01, -8.3D-01, 6.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.744240 2 O s 12 5.718408 1 C py 225 -4.983576 10 H s 41 3.453677 2 O py 156 3.345545 6 N px 169 2.590248 6 N dxx 11 2.354598 1 C px 27 -2.314817 1 C dyy 151 2.160489 6 N s 6 -2.111068 1 C s Vector 147 Occ=0.000000D+00 E= 2.603356D+00 MO Center= -2.3D-01, -9.4D-01, -3.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 4.307085 1 C dxy 188 2.412939 7 N s 159 -2.262779 6 N s 14 -2.172902 1 C s 12 -1.987320 1 C py 101 1.951880 4 C s 99 -1.927313 4 C py 41 -1.795611 2 O py 205 -1.610666 8 H s 199 1.553581 7 N dxy Vector 148 Occ=0.000000D+00 E= 2.665521D+00 MO Center= -4.6D-02, 9.2D-01, -4.1D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.103358 4 C dxy 188 2.968567 7 N s 39 -2.924516 2 O s 159 -2.813135 6 N s 25 2.764836 1 C dxy 101 2.734439 4 C s 14 -2.575194 1 C s 126 2.508009 5 O s 12 -2.023530 1 C py 41 -1.879624 2 O py Vector 149 Occ=0.000000D+00 E= 2.703501D+00 MO Center= -3.6D-01, 1.1D+00, -9.4D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.938973 5 O s 99 -6.144254 4 C py 128 -5.138956 5 O py 39 -5.095013 2 O s 155 -4.123482 6 N s 93 -3.928327 4 C s 114 -3.864723 4 C dyy 12 -3.779950 1 C py 184 3.788759 7 N s 97 -2.675414 4 C s Vector 150 Occ=0.000000D+00 E= 2.757235D+00 MO Center= -6.7D-01, -7.2D-01, 1.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.624774 5 O s 99 -4.263658 4 C py 184 4.252169 7 N s 128 -3.353746 5 O py 10 -2.799657 1 C s 12 -2.796088 1 C py 93 -2.741446 4 C s 155 -2.133369 6 N s 157 2.036618 6 N py 72 1.966067 3 N s Vector 151 Occ=0.000000D+00 E= 2.900577D+00 MO Center= -1.1D-01, 4.0D-01, -1.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.576545 3 N px 96 1.505453 4 C pz 10 -1.298673 1 C s 215 1.241356 9 H s 9 1.075600 1 C pz 92 -1.051495 4 C pz 73 1.015826 3 N px 97 -1.002808 4 C s 159 -0.955927 6 N s 216 0.950983 9 H s Vector 152 Occ=0.000000D+00 E= 2.946052D+00 MO Center= -1.7D-01, -2.5D-01, -4.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -1.541628 5 O s 9 1.485026 1 C pz 39 1.299509 2 O s 96 -1.185212 4 C pz 14 1.072672 1 C s 184 -1.058482 7 N s 5 -0.988378 1 C pz 11 0.981426 1 C px 205 0.900589 8 H s 156 0.892332 6 N px Vector 153 Occ=0.000000D+00 E= 3.060693D+00 MO Center= -3.4D-01, 2.8D-01, -2.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.169265 9 H s 225 -4.162759 10 H s 69 3.775428 3 N px 156 3.694053 6 N px 159 -3.416826 6 N s 188 2.648032 7 N s 184 2.527326 7 N s 39 2.340144 2 O s 97 1.850864 4 C s 72 1.772351 3 N s Vector 154 Occ=0.000000D+00 E= 3.177293D+00 MO Center= -1.7D-01, 2.6D-01, -7.3D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.208900 5 O s 39 5.516391 2 O s 184 -3.952058 7 N s 43 -3.211299 2 O s 10 2.470891 1 C s 159 2.389214 6 N s 130 -2.173176 5 O s 225 1.733646 10 H s 58 -1.556034 2 O dzz 140 -1.523817 5 O dxx Vector 155 Occ=0.000000D+00 E= 3.233627D+00 MO Center= -1.8D-01, 1.6D+00, -1.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.469635 5 O s 184 6.057334 7 N s 99 -5.430348 4 C py 155 -4.834031 6 N s 39 -4.197799 2 O s 157 3.041681 6 N py 156 2.796055 6 N px 143 -2.634956 5 O dyy 145 -2.637231 5 O dzz 122 -2.475744 5 O s Vector 156 Occ=0.000000D+00 E= 3.258315D+00 MO Center= -3.5D-01, -8.7D-01, -9.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.806458 2 O s 126 -4.546180 5 O s 43 -2.783292 2 O s 12 2.615046 1 C py 101 2.071917 4 C s 58 -2.043461 2 O dzz 53 -1.814386 2 O dxx 114 1.821058 4 C dyy 69 -1.693752 3 N px 56 -1.656443 2 O dyy Vector 157 Occ=0.000000D+00 E= 3.287510D+00 MO Center= -7.0D-02, -1.4D-01, -3.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.670833 2 O s 159 -1.834898 6 N s 225 -1.642639 10 H s 101 1.568419 4 C s 114 1.446406 4 C dyy 156 1.437912 6 N px 12 1.424490 1 C py 68 -1.413944 3 N s 188 1.414973 7 N s 69 -1.224787 3 N px Vector 158 Occ=0.000000D+00 E= 3.315268D+00 MO Center= -1.9D-01, 2.4D-01, -2.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.429936 1 C s 39 2.253277 2 O s 107 1.357478 4 C dxz 184 -1.255974 7 N s 68 -1.077611 3 N s 12 1.060627 1 C py 113 -1.034441 4 C dxz 43 -1.014862 2 O s 20 0.846167 1 C dxz 101 0.793090 4 C s Vector 159 Occ=0.000000D+00 E= 3.350159D+00 MO Center= -1.5D-01, 1.2D-01, -3.2D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 1.620175 6 N s 215 1.624918 9 H s 69 1.579020 3 N px 109 -1.259784 4 C dyz 22 1.145605 1 C dyz 28 -0.882724 1 C dyz 99 0.846094 4 C py 115 0.724575 4 C dyz 71 0.675151 3 N pz 11 -0.664087 1 C px Vector 160 Occ=0.000000D+00 E= 3.390948D+00 MO Center= -2.5D-01, 5.6D-01, -2.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.290425 4 C s 68 -4.227621 3 N s 155 -2.465765 6 N s 99 -2.447709 4 C py 159 -1.461674 6 N s 116 -1.447757 4 C dzz 11 -1.347644 1 C px 43 -1.333390 2 O s 95 1.286857 4 C py 8 1.275617 1 C py Vector 161 Occ=0.000000D+00 E= 3.441469D+00 MO Center= -7.9D-02, 1.6D-01, -3.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.308084 6 N s 184 -4.440401 7 N s 68 3.152750 3 N s 99 2.868994 4 C py 126 -2.803708 5 O s 156 -2.662954 6 N px 25 2.528578 1 C dxy 98 -2.518626 4 C px 97 -2.455775 4 C s 11 2.266252 1 C px Vector 162 Occ=0.000000D+00 E= 3.452217D+00 MO Center= -2.1D-01, -3.5D-01, -4.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.117520 1 C s 184 -4.360074 7 N s 126 -2.615213 5 O s 12 2.366703 1 C py 11 2.123249 1 C px 99 2.052792 4 C py 155 1.744838 6 N s 188 -1.699405 7 N s 205 1.357954 8 H s 185 1.262811 7 N px Vector 163 Occ=0.000000D+00 E= 3.487886D+00 MO Center= -1.9D-01, -1.2D-01, -1.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.720801 3 N s 112 -1.626693 4 C dxy 188 -1.531554 7 N s 22 -1.252267 1 C dyz 39 -1.228910 2 O s 98 1.224444 4 C px 28 1.101730 1 C dyz 155 -1.052412 6 N s 109 -1.026172 4 C dyz 115 0.920892 4 C dyz Vector 164 Occ=0.000000D+00 E= 3.545677D+00 MO Center= 7.0D-02, 6.5D-01, -3.1D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.034912 3 N s 97 -2.699993 4 C s 70 2.616921 3 N py 184 2.603720 7 N s 94 2.325279 4 C px 155 -2.093751 6 N s 225 2.069119 10 H s 98 1.989708 4 C px 39 1.667972 2 O s 11 -1.458042 1 C px Vector 165 Occ=0.000000D+00 E= 3.555044D+00 MO Center= -5.0D-02, -2.1D-01, -1.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -4.618132 3 N s 10 4.371564 1 C s 72 -4.089569 3 N s 69 -3.802840 3 N px 159 2.617484 6 N s 215 -2.512639 9 H s 112 2.388971 4 C dxy 155 -2.230961 6 N s 12 2.193042 1 C py 25 -2.167494 1 C dxy Vector 166 Occ=0.000000D+00 E= 3.574705D+00 MO Center= -1.9D-01, 2.0D-01, -1.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.015465 4 C s 10 -3.268357 1 C s 70 -2.596960 3 N py 155 -2.586205 6 N s 68 2.568215 3 N s 188 2.239332 7 N s 12 -2.009525 1 C py 215 -1.677900 9 H s 99 -1.614302 4 C py 126 1.601980 5 O s Vector 167 Occ=0.000000D+00 E= 3.652101D+00 MO Center= 2.0D-01, -6.4D-01, -1.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.148193 2 O s 184 -4.506626 7 N s 155 3.084065 6 N s 159 2.529391 6 N s 7 2.382927 1 C px 185 2.353216 7 N px 188 -2.215417 7 N s 41 2.135610 2 O py 126 -2.008836 5 O s 8 1.963239 1 C py Vector 168 Occ=0.000000D+00 E= 3.671922D+00 MO Center= -1.1D-01, 2.0D-01, -2.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.292075 5 O s 10 -3.843853 1 C s 184 3.472243 7 N s 188 3.071428 7 N s 159 -2.453774 6 N s 155 -2.300301 6 N s 99 -2.154031 4 C py 95 -2.027881 4 C py 215 2.001746 9 H s 68 -1.915752 3 N s Vector 169 Occ=0.000000D+00 E= 3.702076D+00 MO Center= 6.3D-01, 2.5D-01, -1.6D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.824959 2 O s 184 -2.474590 7 N s 68 -1.748194 3 N s 8 1.620633 1 C py 97 -1.443457 4 C s 155 1.330443 6 N s 112 1.226219 4 C dxy 25 -1.219383 1 C dxy 156 -1.107131 6 N px 159 1.088828 6 N s Vector 170 Occ=0.000000D+00 E= 3.765058D+00 MO Center= -6.3D-01, -7.9D-01, 1.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.651378 4 C s 126 1.931813 5 O s 155 -1.916984 6 N s 10 1.875789 1 C s 68 -1.799617 3 N s 99 -1.793737 4 C py 156 1.708263 6 N px 159 -1.149497 6 N s 225 -1.135808 10 H s 101 1.023574 4 C s Vector 171 Occ=0.000000D+00 E= 3.779868D+00 MO Center= -6.0D-01, -1.4D+00, 3.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.782511 5 O s 159 -1.531308 6 N s 155 -1.268767 6 N s 99 -1.177282 4 C py 25 1.081854 1 C dxy 188 0.853690 7 N s 12 -0.816396 1 C py 128 -0.817428 5 O py 208 0.814361 8 H px 97 0.805254 4 C s Vector 172 Occ=0.000000D+00 E= 3.870843D+00 MO Center= -4.1D-01, -2.5D-01, 2.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.531143 3 N s 99 3.921793 4 C py 126 -3.481903 5 O s 155 3.236453 6 N s 69 2.853600 3 N px 97 -2.705538 4 C s 72 2.319420 3 N s 12 -2.028922 1 C py 10 -1.999671 1 C s 156 -1.974186 6 N px Vector 173 Occ=0.000000D+00 E= 3.909084D+00 MO Center= 2.8D-01, 7.2D-01, 3.6D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.667793 4 C s 184 2.723392 7 N s 112 -1.910950 4 C dxy 157 1.870009 6 N py 226 -1.864910 10 H s 93 -1.733177 4 C s 111 -1.649163 4 C dxx 188 1.580440 7 N s 160 1.521020 6 N px 70 1.216313 3 N py Vector 174 Occ=0.000000D+00 E= 3.938746D+00 MO Center= -4.7D-01, -1.6D+00, 3.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.020865 3 N s 155 2.719919 6 N s 126 -2.667105 5 O s 99 2.515000 4 C py 184 -2.071750 7 N s 97 -2.021165 4 C s 159 1.605493 6 N s 188 -1.549021 7 N s 11 1.356862 1 C px 69 1.315649 3 N px Vector 175 Occ=0.000000D+00 E= 3.963916D+00 MO Center= 8.4D-01, -7.0D-02, 7.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.459659 3 N px 68 1.072820 3 N s 216 1.058141 9 H s 159 -1.022774 6 N s 184 1.009387 7 N s 73 0.997334 3 N px 183 -0.952824 7 N pz 10 -0.933329 1 C s 179 0.740441 7 N pz 215 0.728789 9 H s Vector 176 Occ=0.000000D+00 E= 4.049119D+00 MO Center= -2.6D-02, 9.3D-02, -1.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.883570 3 N s 39 -2.327078 2 O s 25 1.868269 1 C dxy 69 1.517857 3 N px 216 1.494847 9 H s 12 -1.468294 1 C py 226 -1.308737 10 H s 73 1.293532 3 N px 99 1.274879 4 C py 126 -0.958379 5 O s Vector 177 Occ=0.000000D+00 E= 4.078440D+00 MO Center= -5.4D-01, -2.3D-01, -8.8D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.293590 1 C s 72 -1.510458 3 N s 69 -1.259197 3 N px 39 -1.062783 2 O s 157 1.063545 6 N py 67 -1.039207 3 N pz 68 -1.034861 3 N s 71 0.941543 3 N pz 159 0.861848 6 N s 25 0.834801 1 C dxy Vector 178 Occ=0.000000D+00 E= 4.105321D+00 MO Center= 9.6D-01, 1.6D-01, 3.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 1.180366 6 N py 68 -1.046082 3 N s 154 -1.044545 6 N pz 158 0.964032 6 N pz 183 0.861714 7 N pz 25 0.831287 1 C dxy 150 0.797510 6 N pz 184 0.781225 7 N s 27 0.750367 1 C dyy 10 0.744354 1 C s Vector 179 Occ=0.000000D+00 E= 4.140828D+00 MO Center= -4.7D-02, 3.1D-01, -2.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.399037 3 N s 155 2.365832 6 N s 97 -2.344333 4 C s 98 -2.347865 4 C px 12 -2.322204 1 C py 69 2.066573 3 N px 99 2.057612 4 C py 159 2.054560 6 N s 126 -2.036465 5 O s 72 1.984747 3 N s Vector 180 Occ=0.000000D+00 E= 4.194471D+00 MO Center= -9.9D-01, -1.1D+00, 1.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 2.544234 3 N py 97 -2.333212 4 C s 99 1.844040 4 C py 157 -1.852240 6 N py 206 1.454354 8 H s 72 1.332279 3 N s 184 -1.289467 7 N s 188 -1.286197 7 N s 12 1.161091 1 C py 98 1.159827 4 C px Vector 181 Occ=0.000000D+00 E= 4.215571D+00 MO Center= 4.7D-01, 1.3D-03, 5.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.622254 6 N s 68 2.985228 3 N s 27 -2.027466 1 C dyy 93 -2.008186 4 C s 156 -1.983018 6 N px 111 -1.955942 4 C dxx 101 1.827799 4 C s 184 1.829977 7 N s 69 1.721990 3 N px 226 1.714410 10 H s Vector 182 Occ=0.000000D+00 E= 4.264988D+00 MO Center= -6.3D-01, -4.2D-01, 2.1D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 -2.437270 4 C dyy 68 2.408469 3 N s 99 2.354079 4 C py 155 2.297971 6 N s 156 -1.830057 6 N px 10 1.664045 1 C s 14 1.582237 1 C s 24 -1.588719 1 C dxx 95 1.572337 4 C py 97 -1.575603 4 C s Vector 183 Occ=0.000000D+00 E= 4.311773D+00 MO Center= 5.9D-01, 4.8D-01, 7.9D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.197678 4 C s 68 -4.616984 3 N s 69 -3.408644 3 N px 156 3.147259 6 N px 155 -2.514550 6 N s 10 2.496708 1 C s 99 -2.231723 4 C py 114 2.161457 4 C dyy 112 -1.886779 4 C dxy 184 -1.784406 7 N s Vector 184 Occ=0.000000D+00 E= 4.873266D+00 MO Center= 3.3D-01, -1.5D-02, 1.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.553441 7 N s 80 1.158808 3 N dyz 11 -1.122081 1 C px 6 -1.024567 1 C s 185 -1.022710 7 N px 97 1.011670 4 C s 167 0.963009 6 N dyz 7 -0.956706 1 C px 24 -0.888437 1 C dxx 27 -0.879535 1 C dyy Vector 185 Occ=0.000000D+00 E= 4.903807D+00 MO Center= 1.1D+00, 1.2D-01, 3.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.295248 6 N dxz 171 -0.945188 6 N dxz 194 0.940151 7 N dxz 167 -0.889872 6 N dyz 196 0.757087 7 N dyz 200 -0.625636 7 N dxz 73 0.604512 3 N px 173 0.559598 6 N dyz 216 0.537804 9 H s 10 -0.463287 1 C s Vector 186 Occ=0.000000D+00 E= 4.907903D+00 MO Center= 8.5D-01, -4.1D-01, 2.4D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.160866 7 N s 6 2.948137 1 C s 24 2.344811 1 C dxx 27 1.997556 1 C dyy 181 1.755771 7 N px 185 1.746480 7 N px 10 -1.593737 1 C s 39 -1.551510 2 O s 198 -1.434630 7 N dxx 7 1.400346 1 C px Vector 187 Occ=0.000000D+00 E= 4.950421D+00 MO Center= 4.2D-01, -4.1D-01, 4.8D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.851348 1 C s 97 -1.619601 4 C s 184 -1.540925 7 N s 6 -1.461730 1 C s 155 1.365742 6 N s 93 1.225112 4 C s 196 1.193700 7 N dyz 66 -1.159387 3 N py 83 -1.123118 3 N dxy 95 -0.973475 4 C py Vector 188 Occ=0.000000D+00 E= 4.965255D+00 MO Center= 5.8D-01, -3.4D-01, -2.0D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.644906 1 C s 97 -1.900035 4 C s 155 1.673695 6 N s 184 -1.574435 7 N s 6 -1.180273 1 C s 194 1.002178 7 N dxz 66 -0.993104 3 N py 93 0.977669 4 C s 196 -0.924182 7 N dyz 95 -0.829165 4 C py Vector 189 Occ=0.000000D+00 E= 5.012647D+00 MO Center= 2.0D-01, 3.8D-01, 1.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.329663 3 N s 97 -1.299027 4 C s 80 1.221888 3 N dyz 167 -1.212252 6 N dyz 184 -1.213477 7 N s 70 1.156143 3 N py 86 -1.116961 3 N dyz 155 1.085003 6 N s 173 1.044939 6 N dyz 157 -0.968469 6 N py Vector 190 Occ=0.000000D+00 E= 5.054100D+00 MO Center= -4.0D-01, 2.0D-02, -1.9D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.955855 7 N s 68 1.917695 3 N s 10 -1.422636 1 C s 78 1.370282 3 N dxz 69 1.361073 3 N px 84 -1.278348 3 N dxz 157 0.999853 6 N py 12 -0.968688 1 C py 186 0.794725 7 N py 27 -0.725609 1 C dyy Vector 191 Occ=0.000000D+00 E= 5.074184D+00 MO Center= 4.7D-01, 7.3D-02, 8.4D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.219680 7 N s 68 1.796872 3 N s 97 -1.528746 4 C s 10 -1.383468 1 C s 165 1.046574 6 N dxz 171 -1.031649 6 N dxz 194 -0.983235 7 N dxz 157 0.963205 6 N py 200 0.964932 7 N dxz 225 -0.880544 10 H s Vector 192 Occ=0.000000D+00 E= 5.088074D+00 MO Center= 1.5D-01, 4.1D-01, 2.4D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.262421 3 N s 188 -2.213918 7 N s 157 1.988078 6 N py 184 1.913631 7 N s 159 1.899053 6 N s 97 -1.814651 4 C s 186 1.633515 7 N py 155 -1.552320 6 N s 126 1.484093 5 O s 201 1.033696 7 N dyy Vector 193 Occ=0.000000D+00 E= 5.112454D+00 MO Center= 1.7D-02, -7.2D-01, -4.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.101300 3 N s 10 -2.148732 1 C s 184 2.101550 7 N s 97 -1.910597 4 C s 155 1.624011 6 N s 185 -1.515216 7 N px 188 1.353211 7 N s 159 -1.106378 6 N s 215 -1.045445 9 H s 12 -0.962401 1 C py Vector 194 Occ=0.000000D+00 E= 5.118379D+00 MO Center= -3.8D-01, -4.3D-02, -4.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.255490 3 N s 69 1.866657 3 N px 215 1.806975 9 H s 82 -1.317556 3 N dxx 99 1.317605 4 C py 155 -1.321387 6 N s 184 -1.317898 7 N s 64 -1.277237 3 N s 6 -1.227139 1 C s 65 1.141518 3 N px Vector 195 Occ=0.000000D+00 E= 5.139891D+00 MO Center= 5.8D-01, 1.3D-01, 1.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.590040 6 N s 170 -2.136230 6 N dxy 157 1.655840 6 N py 93 -1.503331 4 C s 126 1.468779 5 O s 14 -1.442937 1 C s 156 -1.424974 6 N px 98 -1.384446 4 C px 101 1.276441 4 C s 111 -1.247147 4 C dxx Vector 196 Occ=0.000000D+00 E= 5.206531D+00 MO Center= -3.9D-01, 2.1D+00, -2.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.498575 5 O pz 121 -1.211235 5 O pz 129 -0.876347 5 O pz 10 0.791277 1 C s 84 -0.530837 3 N dxz 133 0.505740 5 O pz 43 -0.494801 2 O s 104 -0.469883 4 C pz 171 0.459827 6 N dxz 78 0.427705 3 N dxz Vector 197 Occ=0.000000D+00 E= 5.230982D+00 MO Center= -2.6D-01, 1.7D-01, 3.7D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.715068 7 N s 83 -2.764253 3 N dxy 99 -2.165637 4 C py 126 1.858406 5 O s 170 -1.742436 6 N dxy 77 1.597734 3 N dxy 12 -1.500152 1 C py 157 1.329787 6 N py 199 -1.249867 7 N dxy 155 -1.112987 6 N s Vector 198 Occ=0.000000D+00 E= 5.275814D+00 MO Center= 8.7D-01, -1.3D-01, 2.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.907905 6 N s 184 -5.779240 7 N s 159 -2.678472 6 N s 186 -2.511585 7 N py 12 2.196424 1 C py 39 2.110275 2 O s 188 1.780370 7 N s 199 1.766545 7 N dxy 190 1.358357 7 N py 193 -1.342635 7 N dxy Vector 199 Occ=0.000000D+00 E= 5.304398D+00 MO Center= 9.3D-01, 1.9D-01, 3.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.451049 6 N s 184 -2.344485 7 N s 99 2.003333 4 C py 186 -1.496437 7 N py 156 -1.330252 6 N px 101 1.228317 4 C s 130 -1.225559 5 O s 126 -1.181167 5 O s 157 -1.127024 6 N py 188 0.945013 7 N s Vector 200 Occ=0.000000D+00 E= 5.360413D+00 MO Center= -4.5D-01, -7.8D-01, -6.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.381217 7 N s 159 -2.836395 6 N s 188 2.848468 7 N s 101 2.335641 4 C s 97 2.251746 4 C s 11 -2.237340 1 C px 14 -1.705339 1 C s 185 -1.683025 7 N px 93 -1.632472 4 C s 83 1.280232 3 N dxy Vector 201 Occ=0.000000D+00 E= 5.387292D+00 MO Center= -2.5D-01, 1.1D+00, -2.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.268544 7 N s 10 2.150459 1 C s 159 1.702519 6 N s 14 1.440942 1 C s 70 -1.247956 3 N py 11 1.214753 1 C px 98 -1.187263 4 C px 6 -1.151141 1 C s 101 -1.092241 4 C s 123 -1.050046 5 O px Vector 202 Occ=0.000000D+00 E= 5.594164D+00 MO Center= 8.3D-01, -4.7D-01, 1.7D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.180454 7 N s 159 3.490448 6 N s 188 -3.266040 7 N s 155 -3.214207 6 N s 97 -2.362857 4 C s 101 -2.300527 4 C s 25 2.271350 1 C dxy 180 -1.853228 7 N s 14 1.602167 1 C s 225 1.563991 10 H s Vector 203 Occ=0.000000D+00 E= 5.723374D+00 MO Center= 1.8D-01, 2.4D-01, 1.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.546751 9 H s 72 2.282013 3 N s 112 -2.126978 4 C dxy 159 -2.017660 6 N s 184 1.831999 7 N s 152 1.802814 6 N px 225 -1.775422 10 H s 10 -1.600794 1 C s 65 1.547829 3 N px 69 1.378173 3 N px Vector 204 Occ=0.000000D+00 E= 5.796189D+00 MO Center= 1.5D-01, 2.6D-01, -3.4D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.443123 7 N s 159 -1.860881 6 N s 98 1.656542 4 C px 114 -1.663243 4 C dyy 112 -1.554070 4 C dxy 156 1.527417 6 N px 126 1.484813 5 O s 170 1.454559 6 N dxy 225 -1.347084 10 H s 83 1.327170 3 N dxy Vector 205 Occ=0.000000D+00 E= 5.845181D+00 MO Center= -3.6D-01, -1.3D+00, 1.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.257723 7 N s 25 -1.989171 1 C dxy 11 -1.491001 1 C px 38 1.386777 2 O pz 159 -1.279319 6 N s 112 -1.244849 4 C dxy 70 1.140521 3 N py 205 -1.107581 8 H s 188 1.008211 7 N s 58 0.980565 2 O dzz Vector 206 Occ=0.000000D+00 E= 5.925358D+00 MO Center= -7.5D-02, -5.0D-01, 3.2D-04, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.981353 6 N s 112 1.839642 4 C dxy 27 -1.812716 1 C dyy 184 -1.689158 7 N s 7 1.617265 1 C px 11 1.295212 1 C px 114 -1.299745 4 C dyy 170 1.204621 6 N dxy 181 1.185266 7 N px 68 1.148315 3 N s Vector 207 Occ=0.000000D+00 E= 5.979062D+00 MO Center= 1.7D-01, 3.9D-01, 2.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.966321 3 N s 225 3.081106 10 H s 215 -2.703949 9 H s 155 -2.494578 6 N s 170 -2.098922 6 N dxy 82 1.753076 3 N dxx 156 -1.666677 6 N px 226 1.525005 10 H s 159 1.439839 6 N s 160 -1.436613 6 N px Vector 208 Occ=0.000000D+00 E= 6.196124D+00 MO Center= -3.4D-01, -1.7D+00, -9.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.059298 3 N s 155 1.866237 6 N s 27 -1.816039 1 C dyy 37 1.714171 2 O py 25 -1.481149 1 C dxy 8 1.455448 1 C py 7 1.122872 1 C px 170 1.094248 6 N dxy 12 -1.002418 1 C py 33 -0.986704 2 O py Vector 209 Occ=0.000000D+00 E= 6.597266D+00 MO Center= -3.4D-01, 1.8D+00, -2.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.440630 4 C dyy 95 2.864800 4 C py 124 2.392642 5 O py 93 2.189966 4 C s 112 -2.072841 4 C dxy 126 -1.734115 5 O s 143 -1.695705 5 O dyy 155 -1.553701 6 N s 128 1.491130 5 O py 159 1.292506 6 N s Vector 210 Occ=0.000000D+00 E= 6.842822D+00 MO Center= -4.5D-01, 2.2D+00, -4.1D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.860940 5 O dxz 142 -0.973184 5 O dxz 138 0.525478 5 O dyz 113 0.494062 4 C dxz 144 -0.274739 5 O dyz 49 0.243158 2 O dxz 86 0.208246 3 N dyz 188 0.182354 7 N s 173 -0.166661 6 N dyz 51 -0.153695 2 O dyz Vector 211 Occ=0.000000D+00 E= 6.881134D+00 MO Center= -5.9D-01, -2.1D+00, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.522565 2 O dxz 55 -0.938891 2 O dxz 51 -0.633285 2 O dyz 52 0.505794 2 O dzz 47 -0.485644 2 O dxx 24 -0.473252 1 C dxx 57 0.380094 2 O dyz 11 -0.357222 1 C px 58 -0.357586 2 O dzz 26 0.350993 1 C dxz Vector 212 Occ=0.000000D+00 E= 6.907290D+00 MO Center= -4.5D-01, 2.2D+00, -3.9D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.295380 4 C dyy 112 -1.133696 4 C dxy 126 -0.990511 5 O s 134 -0.910171 5 O dxx 139 0.891533 5 O dzz 95 0.825352 4 C py 159 0.750732 6 N s 99 0.683173 4 C py 93 0.661508 4 C s 188 -0.650608 7 N s Vector 213 Occ=0.000000D+00 E= 7.024322D+00 MO Center= -5.9D-01, -1.9D+00, -1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.635492 2 O dyz 39 -1.220420 2 O s 57 -1.196245 2 O dyz 184 -1.024234 7 N s 42 -0.874740 2 O pz 205 0.819623 8 H s 27 0.682749 1 C dyy 11 0.664826 1 C px 70 -0.599902 3 N py 52 0.579201 2 O dzz Vector 214 Occ=0.000000D+00 E= 7.089681D+00 MO Center= -4.6D-01, 2.1D+00, -5.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.885429 5 O dyz 144 -1.412040 5 O dyz 115 -0.994210 4 C dyz 129 0.536926 5 O pz 136 -0.503616 5 O dxz 39 -0.455002 2 O s 51 0.433090 2 O dyz 142 0.379114 5 O dxz 25 0.355739 1 C dxy 57 -0.343358 2 O dyz Vector 215 Occ=0.000000D+00 E= 7.138626D+00 MO Center= -6.0D-01, -2.2D+00, -1.6D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.937631 1 C dxy 184 1.647122 7 N s 39 -1.596453 2 O s 48 -1.084029 2 O dxy 54 0.924489 2 O dxy 47 -0.872512 2 O dxx 68 -0.858515 3 N s 53 0.830745 2 O dxx 24 0.808148 1 C dxx 180 -0.800828 7 N s Vector 216 Occ=0.000000D+00 E= 7.246401D+00 MO Center= -5.7D-01, -1.3D+00, -1.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.623568 2 O s 126 1.979463 5 O s 27 -1.732141 1 C dyy 48 -1.458260 2 O dxy 54 1.405459 2 O dxy 6 -1.337184 1 C s 205 -1.319238 8 H s 41 1.224461 2 O py 159 -1.225735 6 N s 114 -1.102362 4 C dyy Vector 217 Occ=0.000000D+00 E= 7.306548D+00 MO Center= -4.4D-01, 2.3D+00, -3.8D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.518135 4 C dxy 135 -1.725306 5 O dxy 141 1.646336 5 O dxy 127 -1.014236 5 O px 184 -0.964671 7 N s 159 0.784966 6 N s 111 -0.718885 4 C dxx 64 -0.656647 3 N s 39 -0.648323 2 O s 151 0.634907 6 N s Vector 218 Occ=0.000000D+00 E= 7.350765D+00 MO Center= -4.8D-01, 1.2D+00, -6.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.482324 5 O s 39 -3.494809 2 O s 99 -3.116272 4 C py 128 -2.747888 5 O py 114 -2.671066 4 C dyy 184 2.441468 7 N s 159 -2.016821 6 N s 12 -1.968186 1 C py 111 -1.837548 4 C dxx 93 -1.705131 4 C s Vector 219 Occ=0.000000D+00 E= 7.443960D+00 MO Center= -6.0D-01, -2.0D+00, -1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.038479 2 O s 126 -2.592535 5 O s 41 2.391596 2 O py 12 2.225864 1 C py 6 -1.513393 1 C s 27 -1.480197 1 C dyy 14 1.451528 1 C s 205 1.327092 8 H s 99 1.261409 4 C py 101 -1.259869 4 C s Vector 220 Occ=0.000000D+00 E= 8.783194D+00 MO Center= -1.2D-01, -8.1D-01, -4.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.905317 1 C s 6 5.490817 1 C s 97 3.526572 4 C s 18 -3.071843 1 C dxx 23 -3.075561 1 C dzz 21 -3.041741 1 C dyy 24 -2.998333 1 C dxx 27 -2.990909 1 C dyy 29 -2.881504 1 C dzz 72 -2.038274 3 N s Vector 221 Occ=0.000000D+00 E= 8.871426D+00 MO Center= -1.3D-01, 1.1D+00, -7.7D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.925140 4 C s 93 5.429750 4 C s 159 -3.776217 6 N s 114 -3.203401 4 C dyy 188 3.207575 7 N s 108 -3.046055 4 C dyy 110 -3.008597 4 C dzz 105 -2.979919 4 C dxx 116 -2.829149 4 C dzz 111 -2.792264 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.272780D+01 MO Center= 1.1D+00, -1.5D-01, 3.4D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.016050 7 N s 155 -5.965038 6 N s 188 -5.112774 7 N s 180 4.872223 7 N s 159 4.494145 6 N s 151 -3.890459 6 N s 14 2.841444 1 C s 101 -2.571372 4 C s 192 -2.473461 7 N dxx 197 -2.485215 7 N dzz Vector 223 Occ=0.000000D+00 E= 1.279863D+01 MO Center= -9.0D-01, 7.2D-02, -1.5D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.519369 3 N s 64 6.468596 3 N s 81 -3.259976 3 N dzz 79 -3.221228 3 N dyy 76 -3.194964 3 N dxx 82 -2.973640 3 N dxx 85 -2.894088 3 N dyy 87 -2.789874 3 N dzz 72 -1.989807 3 N s 60 -1.878626 3 N s Vector 224 Occ=0.000000D+00 E= 1.286798D+01 MO Center= 1.1D+00, 7.6D-02, 3.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.233141 6 N s 155 4.972017 6 N s 180 4.641642 7 N s 184 3.955523 7 N s 166 -2.525257 6 N dyy 168 -2.483534 6 N dzz 163 -2.443603 6 N dxx 172 -2.144400 6 N dyy 195 -2.151828 7 N dyy 197 -2.076567 7 N dzz Vector 225 Occ=0.000000D+00 E= 1.767819D+01 MO Center= -5.8D-01, -1.6D+00, -1.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.091806 2 O s 39 5.933427 2 O s 47 -3.070699 2 O dxx 50 -3.070647 2 O dyy 52 -3.056741 2 O dzz 122 3.055514 5 O s 53 -2.562586 2 O dxx 56 -2.573523 2 O dyy 58 -2.563372 2 O dzz 126 2.505761 5 O s Vector 226 Occ=0.000000D+00 E= 1.777864D+01 MO Center= -4.8D-01, 1.7D+00, -5.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.793913 5 O s 122 6.844507 5 O s 39 -3.313500 2 O s 137 -3.079374 5 O dyy 134 -3.059987 5 O dxx 139 -3.065898 5 O dzz 35 -2.901731 2 O s 99 -2.762819 4 C py 140 -2.722335 5 O dxx 145 -2.716405 5 O dzz Vector 227 Occ=0.000000D+00 E= 3.576076D+01 MO Center= -1.1D-01, 7.2D-01, -9.8D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.964417 4 C s 93 4.597962 4 C s 159 -4.538605 6 N s 10 -4.491888 1 C s 188 4.103213 7 N s 89 -4.071160 4 C s 111 -3.043298 4 C dxx 114 -3.047468 4 C dyy 116 -2.993195 4 C dzz 6 -2.680523 1 C s Vector 228 Occ=0.000000D+00 E= 3.581371D+01 MO Center= -1.2D-01, -5.3D-01, -3.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.536287 1 C s 97 6.380537 4 C s 6 4.688244 1 C s 2 -4.079584 1 C s 29 -3.036448 1 C dzz 27 -2.880450 1 C dyy 24 -2.818020 1 C dxx 72 -2.597102 3 N s 23 -2.572384 1 C dzz 18 -2.477053 1 C dxx Vector 229 Occ=0.000000D+00 E= 5.023708D+01 MO Center= 8.3D-01, -2.8D-01, 2.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.723679 7 N s 180 4.194954 7 N s 188 -3.630478 7 N s 176 -3.474538 7 N s 155 3.073113 6 N s 68 3.015346 3 N s 151 2.748395 6 N s 147 -2.178557 6 N s 201 -2.150065 7 N dyy 203 -2.090030 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.116199D+01 MO Center= 3.7D-01, -8.1D-02, 1.6D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.756527 7 N s 68 -5.699517 3 N s 155 -5.439449 6 N s 188 -5.150052 7 N s 159 3.918718 6 N s 180 2.959637 7 N s 64 -2.907235 3 N s 101 -2.830245 4 C s 176 -2.753507 7 N s 60 2.730805 3 N s Vector 231 Occ=0.000000D+00 E= 5.126246D+01 MO Center= 1.2D-01, 3.6D-01, 2.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.226427 6 N s 68 -5.573634 3 N s 159 -4.475636 6 N s 64 -3.447710 3 N s 151 3.381769 6 N s 147 -3.195301 6 N s 60 3.161983 3 N s 188 2.592734 7 N s 72 2.493317 3 N s 169 -2.416144 6 N dxx Vector 232 Occ=0.000000D+00 E= 6.705135D+01 MO Center= -5.2D-01, 4.9D-01, -9.4D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.713322 5 O s 122 3.939613 5 O s 39 3.685731 2 O s 35 3.396760 2 O s 118 -3.345939 5 O s 31 -2.765967 2 O s 117 2.094295 5 O s 140 -1.969346 5 O dxx 145 -1.971170 5 O dzz 143 -1.913749 5 O dyy Vector 233 Occ=0.000000D+00 E= 6.741277D+01 MO Center= -5.5D-01, -3.9D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.792555 5 O s 39 5.670578 2 O s 35 3.964534 2 O s 31 -3.373556 2 O s 122 -3.117351 5 O s 118 2.780709 5 O s 184 -2.651123 7 N s 99 2.354578 4 C py 43 -2.255736 2 O s 155 2.174994 6 N s center of mass -------------- x = -0.04413586 y = 0.05136525 z = -0.05029404 moments of inertia (a.u.) ------------------ 805.691600554830 -25.889328026846 -11.625836679151 -25.889328026846 238.408415559741 -14.047792556145 -11.625836679151 -14.047792556145 1037.009133122585 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.523739 1.285797 1.285797 -3.095332 1 0 1 0 -0.977096 -1.175621 -1.175621 1.374147 1 0 0 1 0.424938 1.262031 1.262031 -2.099124 2 2 0 0 -24.570193 -78.677116 -78.677116 132.784039 2 1 1 0 6.545719 -7.261843 -7.261843 21.069405 2 1 0 1 -0.607951 -3.205671 -3.205671 5.803392 2 0 2 0 -35.978722 -225.646049 -225.646049 415.313377 2 0 1 1 -2.872702 -3.407874 -3.407874 3.943045 2 0 0 2 -29.063521 -15.933493 -15.933493 2.803465 Line search: step= 1.00 grad=-9.1D-05 hess= 2.3D-06 energy= -392.701068 mode=restrict new step= 4.00 predicted energy= -392.701306 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 7 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.16263301 -1.01513554 -0.04135686 2 O 8.0000 -0.68084642 -2.24663801 -0.17551480 3 N 7.0000 -0.95531225 0.10862697 -0.03167453 4 C 6.0000 -0.11827840 1.23315144 -0.01219981 5 O 8.0000 -0.42481241 2.40138018 -0.05806190 6 N 7.0000 1.10994279 0.64082848 0.07704506 7 N 7.0000 1.08195163 -0.73259338 0.03907133 8 H 1.0000 -0.81662414 -2.65308075 0.68434630 9 H 1.0000 -1.92700022 0.14559211 -0.28365394 10 H 1.0000 1.99261835 1.11811661 0.06964796 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.2429905404 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -4.9617966196 2.4088247518 -2.1325941725 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 705.8 Time prior to 1st pass: 705.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.6876991140 -6.95D+02 1.72D-03 9.46D-02 712.9 d= 0,ls=0.0,diis 2 -392.7008248790 -1.31D-02 3.02D-04 3.04D-03 720.1 d= 0,ls=0.0,diis 3 -392.7013415573 -5.17D-04 9.63D-05 1.47D-03 727.1 d= 0,ls=0.0,diis 4 -392.7014676512 -1.26D-04 4.61D-05 1.46D-04 734.1 d= 0,ls=0.0,diis 5 -392.7014850131 -1.74D-05 1.50D-05 2.73D-05 741.3 d= 0,ls=0.0,diis 6 -392.7014880511 -3.04D-06 5.56D-06 2.04D-06 748.2 d= 0,ls=0.0,diis 7 -392.7014883125 -2.61D-07 1.99D-06 1.25D-07 755.3 Total DFT energy = -392.701488312479 One electron energy = -1133.608485702303 Coulomb energy = 488.484161695787 Exchange-Corr. energy = -49.820154846369 Nuclear repulsion energy = 302.242990540406 Numeric. integr. density = 51.999999034967 Total iterative time = 49.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.969517D+01 MO Center= -6.8D-01, -2.2D+00, -1.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553976 2 O s 31 0.464425 2 O s 39 0.025169 2 O s Vector 2 Occ=2.000000D+00 E=-1.960437D+01 MO Center= -4.2D-01, 2.4D+00, -5.8D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553965 5 O s 118 0.464544 5 O s 126 0.029219 5 O s Vector 3 Occ=2.000000D+00 E=-1.482788D+01 MO Center= 1.1D+00, 6.4D-01, 7.7D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560352 6 N s 147 0.458805 6 N s 155 0.038909 6 N s Vector 4 Occ=2.000000D+00 E=-1.481881D+01 MO Center= -9.6D-01, 1.1D-01, -3.2D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560347 3 N s 60 0.458811 3 N s 68 0.037152 3 N s Vector 5 Occ=2.000000D+00 E=-1.479866D+01 MO Center= 1.1D+00, -7.3D-01, 3.9D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560357 7 N s 176 0.458775 7 N s 184 0.041450 7 N s 188 -0.030524 7 N s Vector 6 Occ=2.000000D+00 E=-1.069224D+01 MO Center= -1.2D-01, 1.2D+00, -1.2D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566492 4 C s 89 0.453286 4 C s 97 0.067635 4 C s 93 0.026892 4 C s Vector 7 Occ=2.000000D+00 E=-1.069088D+01 MO Center= -1.6D-01, -1.0D+00, -4.1D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566479 1 C s 2 0.453252 1 C s 10 0.067453 1 C s 6 0.028016 1 C s Vector 8 Occ=2.000000D+00 E=-1.252970D+00 MO Center= -2.3D-01, -1.1D+00, -2.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.358335 2 O s 39 0.220546 2 O s 6 0.211323 1 C s 64 0.173008 3 N s 180 0.170039 7 N s 151 0.166848 6 N s 31 -0.122732 2 O s 93 0.117862 4 C s 10 0.091336 1 C s 2 -0.087711 1 C s Vector 9 Occ=2.000000D+00 E=-1.208698D+00 MO Center= -1.6D-01, -2.4D-01, -1.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.328693 2 O s 39 0.237658 2 O s 151 -0.218212 6 N s 122 -0.206795 5 O s 93 -0.191084 4 C s 126 -0.158830 5 O s 64 -0.131871 3 N s 180 -0.117319 7 N s 31 -0.112731 2 O s 97 -0.082782 4 C s Vector 10 Occ=2.000000D+00 E=-1.150036D+00 MO Center= -5.2D-02, 1.2D+00, -2.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.401428 5 O s 126 0.268543 5 O s 180 -0.198201 7 N s 151 -0.159659 6 N s 118 -0.138285 5 O s 93 0.125319 4 C s 35 0.124054 2 O s 95 0.109884 4 C py 91 0.093612 4 C py 124 -0.090129 5 O py Vector 11 Occ=2.000000D+00 E=-1.046424D+00 MO Center= -3.2D-01, 1.2D-01, -3.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.426571 3 N s 151 -0.225910 6 N s 68 0.179670 3 N s 180 -0.165347 7 N s 60 -0.146396 3 N s 155 -0.121176 6 N s 59 -0.094279 3 N s 184 -0.084158 7 N s 122 -0.081446 5 O s 147 0.079815 6 N s Vector 12 Occ=2.000000D+00 E=-9.440568D-01 MO Center= 5.8D-01, 6.7D-03, 2.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.299849 6 N s 180 -0.296752 7 N s 6 -0.219274 1 C s 155 0.145563 6 N s 122 -0.139483 5 O s 93 0.137090 4 C s 184 -0.124587 7 N s 35 0.101110 2 O s 147 -0.101055 6 N s 176 0.099610 7 N s Vector 13 Occ=2.000000D+00 E=-7.689699D-01 MO Center= 1.0D-01, 2.6D-01, -8.4D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.262543 4 C s 152 -0.196205 6 N px 65 0.151149 3 N px 225 -0.142661 10 H s 148 -0.134683 6 N px 215 -0.131824 9 H s 61 0.105556 3 N px 66 0.104979 3 N py 95 -0.104913 4 C py 151 -0.104739 6 N s Vector 14 Occ=2.000000D+00 E=-7.536048D-01 MO Center= -3.1D-01, -8.1D-01, -7.4D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.280952 1 C s 37 0.187919 2 O py 180 -0.172938 7 N s 153 0.133546 6 N py 66 -0.130416 3 N py 33 0.126950 2 O py 94 0.121358 4 C px 41 0.113237 2 O py 205 -0.110147 8 H s 204 -0.098359 8 H s Vector 15 Occ=2.000000D+00 E=-6.792576D-01 MO Center= -5.2D-01, -5.7D-01, -3.8D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 -0.204201 3 N py 8 0.192920 1 C py 93 -0.155098 4 C s 62 -0.134982 3 N py 4 0.127054 1 C py 36 -0.121528 2 O px 65 0.115202 3 N px 126 0.114993 5 O s 122 0.113022 5 O s 70 -0.111387 3 N py Vector 16 Occ=2.000000D+00 E=-6.329044D-01 MO Center= 1.6D-01, -5.8D-01, 7.6D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.197516 6 N py 38 0.165451 2 O pz 182 -0.165184 7 N py 149 0.130007 6 N py 7 0.121013 1 C px 205 0.119293 8 H s 39 -0.116167 2 O s 34 0.113030 2 O pz 181 -0.110467 7 N px 42 0.109483 2 O pz Vector 17 Occ=2.000000D+00 E=-6.003986D-01 MO Center= -1.1D-01, 3.1D-01, -1.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.182446 6 N px 94 -0.179401 4 C px 65 0.165784 3 N px 215 -0.159902 9 H s 148 0.121782 6 N px 90 -0.119719 4 C px 67 0.118868 3 N pz 225 0.113319 10 H s 61 0.110747 3 N px 156 0.110242 6 N px Vector 18 Occ=2.000000D+00 E=-5.848560D-01 MO Center= 2.5D-01, 3.7D-02, -9.5D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.160029 6 N px 225 0.148248 10 H s 65 0.137000 3 N px 37 -0.126910 2 O py 96 -0.124172 4 C pz 154 -0.121421 6 N pz 8 0.111395 1 C py 183 -0.111936 7 N pz 69 0.107807 3 N px 148 0.107513 6 N px Vector 19 Occ=2.000000D+00 E=-5.372239D-01 MO Center= -3.0D-01, -3.5D-01, -1.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.229333 2 O pz 39 -0.193300 2 O s 42 0.171326 2 O pz 34 0.156442 2 O pz 126 -0.148553 5 O s 96 -0.141378 4 C pz 124 -0.141222 5 O py 37 0.140343 2 O py 35 -0.136331 2 O s 93 0.121760 4 C s Vector 20 Occ=2.000000D+00 E=-5.287923D-01 MO Center= -4.5D-01, 1.4D+00, -9.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 0.274541 5 O py 126 0.274544 5 O s 122 0.219856 5 O s 95 -0.197375 4 C py 120 0.194385 5 O py 128 0.177761 5 O py 93 -0.149010 4 C s 91 -0.128046 4 C py 38 0.115089 2 O pz 36 0.111096 2 O px Vector 21 Occ=2.000000D+00 E=-4.512317D-01 MO Center= -5.2D-01, -1.8D+00, -1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.382520 2 O px 40 0.344995 2 O px 32 0.257430 2 O px 37 -0.138552 2 O py 41 -0.137801 2 O py 97 0.103401 4 C s 180 -0.100057 7 N s 182 0.099578 7 N py 33 -0.093469 2 O py 11 -0.087644 1 C px Vector 22 Occ=2.000000D+00 E=-4.418331D-01 MO Center= 1.1D-01, 6.7D-01, -3.1D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.259761 5 O pz 129 0.220331 5 O pz 183 -0.214516 7 N pz 187 -0.176220 7 N pz 121 0.173828 5 O pz 96 0.169971 4 C pz 179 -0.138590 7 N pz 9 -0.120259 1 C pz 100 0.110902 4 C pz 154 -0.110664 6 N pz Vector 23 Occ=2.000000D+00 E=-4.257686D-01 MO Center= 7.7D-01, -1.8D-01, 1.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.267027 7 N px 180 0.239744 7 N s 185 0.222457 7 N px 184 0.219494 7 N s 177 0.187523 7 N px 123 0.151137 5 O px 182 -0.143804 7 N py 6 -0.136913 1 C s 127 0.128738 5 O px 151 -0.122866 6 N s Vector 24 Occ=2.000000D+00 E=-4.036370D-01 MO Center= -2.0D-01, 1.2D-01, 2.7D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.312641 3 N pz 71 0.281426 3 N pz 154 -0.231795 6 N pz 158 -0.209683 6 N pz 63 0.201875 3 N pz 150 -0.148600 6 N pz 9 0.116264 1 C pz 69 -0.087443 3 N px 13 0.081657 1 C pz 38 -0.081168 2 O pz Vector 25 Occ=2.000000D+00 E=-3.561876D-01 MO Center= -1.4D-01, 1.5D+00, -3.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.355240 5 O px 127 0.323410 5 O px 119 0.240983 5 O px 184 -0.164106 7 N s 112 0.140260 4 C dxy 66 0.138823 3 N py 159 -0.122593 6 N s 181 -0.106354 7 N px 182 0.100554 7 N py 152 0.095722 6 N px Vector 26 Occ=2.000000D+00 E=-2.985821D-01 MO Center= 2.8D-01, 4.4D-01, 1.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 -0.238939 6 N pz 125 0.232067 5 O pz 154 -0.231943 6 N pz 129 0.214130 5 O pz 183 0.213152 7 N pz 187 0.206856 7 N pz 9 0.182306 1 C pz 13 0.166427 1 C pz 121 0.155878 5 O pz 150 -0.151196 6 N pz Vector 27 Occ=0.000000D+00 E=-1.847347D-02 MO Center= -1.4D+00, -2.2D+00, 9.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.556344 7 N s 207 -1.552904 8 H s 101 1.171418 4 C s 16 -1.113202 1 C py 14 -0.885430 1 C s 217 -0.870898 9 H s 72 0.754160 3 N s 103 -0.423953 4 C py 159 -0.395575 6 N s 15 -0.327800 1 C px Vector 28 Occ=0.000000D+00 E= 5.454233D-03 MO Center= 7.2D-01, 3.8D-01, -5.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.771002 10 H s 217 1.190762 9 H s 207 -1.157281 8 H s 188 -1.092885 7 N s 160 -0.887384 6 N px 72 -0.732158 3 N s 14 0.663039 1 C s 226 0.622714 10 H s 161 -0.590619 6 N py 16 -0.520221 1 C py Vector 29 Occ=0.000000D+00 E= 1.181535D-02 MO Center= -3.9D-01, 2.5D-01, -1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.392028 9 H s 227 -1.889141 10 H s 188 1.590044 7 N s 73 1.529773 3 N px 14 -1.421469 1 C s 160 1.331348 6 N px 159 -0.872487 6 N s 216 0.782742 9 H s 102 0.701467 4 C px 226 -0.663914 10 H s Vector 30 Occ=0.000000D+00 E= 3.954524D-02 MO Center= -3.2D-01, -6.5D-01, 2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.647233 1 C py 14 2.554179 1 C s 159 1.792319 6 N s 72 -1.748066 3 N s 17 1.443026 1 C pz 188 -1.363349 7 N s 97 1.251089 4 C s 103 1.081184 4 C py 73 -0.999569 3 N px 190 -0.995669 7 N py Vector 31 Occ=0.000000D+00 E= 4.801635D-02 MO Center= 6.0D-02, -5.9D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.029342 1 C s 101 4.799954 4 C s 72 -2.837116 3 N s 188 -2.784716 7 N s 159 -2.115880 6 N s 10 1.779396 1 C s 207 -1.450498 8 H s 227 -1.450876 10 H s 15 1.337994 1 C px 97 1.309017 4 C s Vector 32 Occ=0.000000D+00 E= 5.373456D-02 MO Center= 2.2D-01, -3.2D-01, -1.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.097068 1 C py 130 -1.019300 5 O s 103 0.915202 4 C py 17 -0.713767 1 C pz 206 0.682801 8 H s 191 0.586192 7 N pz 101 0.583212 4 C s 13 -0.551436 1 C pz 97 0.502427 4 C s 75 0.493655 3 N pz Vector 33 Occ=0.000000D+00 E= 6.129092D-02 MO Center= 4.5D-01, -3.2D-02, -4.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.283032 1 C px 188 -2.773420 7 N s 72 2.047940 3 N s 16 -1.948714 1 C py 101 -1.736238 4 C s 217 1.652967 9 H s 130 1.640646 5 O s 103 -1.541524 4 C py 102 -1.320027 4 C px 14 -1.293230 1 C s Vector 34 Occ=0.000000D+00 E= 6.402538D-02 MO Center= -1.1D+00, 1.3D-01, 1.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.453632 3 N s 15 3.690568 1 C px 14 -3.314934 1 C s 103 2.527556 4 C py 130 -2.134591 5 O s 207 1.733291 8 H s 102 -1.543848 4 C px 74 -1.519766 3 N py 101 -1.289632 4 C s 43 1.177906 2 O s Vector 35 Occ=0.000000D+00 E= 7.743024D-02 MO Center= -2.4D-01, 2.0D-01, 3.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.150487 1 C py 101 -2.889099 4 C s 14 2.436845 1 C s 188 -2.181840 7 N s 72 -2.081539 3 N s 104 -1.843731 4 C pz 159 1.802723 6 N s 17 1.564598 1 C pz 190 -1.036621 7 N py 43 0.963080 2 O s Vector 36 Occ=0.000000D+00 E= 8.502445D-02 MO Center= -1.2D-01, 9.1D-01, 2.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -2.826559 4 C s 16 2.614633 1 C py 159 2.563793 6 N s 188 -1.516788 7 N s 102 -1.494115 4 C px 104 -1.329361 4 C pz 72 -1.312166 3 N s 43 1.240255 2 O s 207 1.105336 8 H s 130 0.790295 5 O s Vector 37 Occ=0.000000D+00 E= 9.679450D-02 MO Center= -3.0D-01, -2.8D-01, 6.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.987007 1 C s 101 -8.511631 4 C s 159 5.419057 6 N s 188 -4.825043 7 N s 103 4.768353 4 C py 72 3.793105 3 N s 207 -3.090428 8 H s 160 -2.567569 6 N px 43 -2.282696 2 O s 161 -1.884858 6 N py Vector 38 Occ=0.000000D+00 E= 1.051818D-01 MO Center= -3.0D-01, 8.3D-01, 2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.244917 6 N s 102 7.085115 4 C px 72 4.995989 3 N s 14 -4.902139 1 C s 101 3.975318 4 C s 217 3.739412 9 H s 15 3.136398 1 C px 227 -2.923961 10 H s 43 1.880498 2 O s 73 -1.091860 3 N px Vector 39 Occ=0.000000D+00 E= 1.190975D-01 MO Center= 1.7D-01, -2.4D-01, -1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -20.792208 4 C s 14 18.953977 1 C s 188 -17.121386 7 N s 159 14.399993 6 N s 16 11.149397 1 C py 103 8.374238 4 C py 190 -4.224451 7 N py 161 -4.186555 6 N py 43 2.985301 2 O s 207 2.670611 8 H s Vector 40 Occ=0.000000D+00 E= 1.336101D-01 MO Center= -4.9D-01, 6.6D-02, -7.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.685049 4 C s 73 -3.886194 3 N px 14 -3.166706 1 C s 10 2.021602 1 C s 160 -1.864233 6 N px 16 -1.827592 1 C py 217 -1.699353 9 H s 103 -1.603449 4 C py 216 -1.381830 9 H s 161 -1.175763 6 N py Vector 41 Occ=0.000000D+00 E= 1.436565D-01 MO Center= -1.6D+00, 1.0D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.397566 6 N s 188 -5.621065 7 N s 73 -4.892629 3 N px 217 -4.203373 9 H s 10 3.161113 1 C s 161 -3.155806 6 N py 14 3.055757 1 C s 160 -2.618881 6 N px 16 2.544490 1 C py 72 -2.539294 3 N s Vector 42 Occ=0.000000D+00 E= 1.447193D-01 MO Center= 1.2D+00, 7.1D-01, -3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.180582 1 C s 101 -10.082530 4 C s 16 5.027365 1 C py 103 3.833414 4 C py 160 3.724206 6 N px 161 3.509047 6 N py 227 -2.992506 10 H s 97 2.051972 4 C s 74 1.899281 3 N py 68 -1.790791 3 N s Vector 43 Occ=0.000000D+00 E= 1.544433D-01 MO Center= 1.3D+00, 4.5D-01, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.269785 4 C s 188 -6.356795 7 N s 159 4.689328 6 N s 160 4.254852 6 N px 73 3.418723 3 N px 227 -3.122073 10 H s 14 -3.054704 1 C s 190 -3.018989 7 N py 161 -2.065429 6 N py 97 1.978523 4 C s Vector 44 Occ=0.000000D+00 E= 1.659121D-01 MO Center= -3.7D-01, -1.2D+00, 3.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.792594 6 N s 188 -4.602133 7 N s 14 -4.251179 1 C s 16 3.537035 1 C py 72 3.412621 3 N s 161 -2.709104 6 N py 15 2.668480 1 C px 190 -2.627397 7 N py 206 2.453132 8 H s 101 -2.193344 4 C s Vector 45 Occ=0.000000D+00 E= 1.874263D-01 MO Center= 1.2D-01, -6.9D-01, 7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.705617 1 C s 101 -4.624925 4 C s 14 3.910766 1 C s 74 3.128199 3 N py 97 -2.460277 4 C s 102 2.179375 4 C px 188 1.856204 7 N s 189 1.607221 7 N px 190 1.472457 7 N py 207 -1.311513 8 H s Vector 46 Occ=0.000000D+00 E= 1.941665D-01 MO Center= 5.9D-01, -5.5D-01, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.424929 4 C s 188 3.494976 7 N s 189 -3.209126 7 N px 14 2.350623 1 C s 101 -2.269481 4 C s 160 2.258658 6 N px 15 1.873835 1 C px 73 -1.694813 3 N px 190 1.685055 7 N py 103 1.526817 4 C py Vector 47 Occ=0.000000D+00 E= 2.016686D-01 MO Center= 6.9D-01, 1.8D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.470660 6 N s 101 -3.253335 4 C s 72 3.120069 3 N s 162 -2.887628 6 N pz 97 -2.642896 4 C s 191 1.827872 7 N pz 73 1.631764 3 N px 104 1.524453 4 C pz 190 -1.163509 7 N py 75 -1.013568 3 N pz Vector 48 Occ=0.000000D+00 E= 2.093867D-01 MO Center= -2.7D-01, -1.3D-01, 4.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.779121 4 C s 72 -10.902681 3 N s 159 -7.323317 6 N s 97 3.928967 4 C s 10 3.170119 1 C s 16 -3.070854 1 C py 103 -2.965468 4 C py 216 2.304875 9 H s 43 -2.032187 2 O s 207 -1.769293 8 H s Vector 49 Occ=0.000000D+00 E= 2.306316D-01 MO Center= -2.2D-02, -1.9D-01, -5.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.401128 1 C py 14 3.746211 1 C s 190 -3.038976 7 N py 74 2.858632 3 N py 10 2.702797 1 C s 17 -2.367187 1 C pz 160 2.365174 6 N px 101 -2.004517 4 C s 102 1.967721 4 C px 191 1.804303 7 N pz Vector 50 Occ=0.000000D+00 E= 2.348065D-01 MO Center= -9.2D-02, -4.9D-01, -1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 3.843623 3 N py 14 3.480221 1 C s 15 -3.189930 1 C px 159 -2.742854 6 N s 17 2.566507 1 C pz 102 2.561529 4 C px 191 -2.401673 7 N pz 73 2.360494 3 N px 161 -2.063658 6 N py 160 1.644069 6 N px Vector 51 Occ=0.000000D+00 E= 2.364570D-01 MO Center= -4.0D-02, -5.5D-01, -3.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -8.777660 6 N s 72 8.250307 3 N s 14 -6.347209 1 C s 101 5.074377 4 C s 16 -3.839935 1 C py 190 3.103104 7 N py 102 2.711587 4 C px 161 -2.722629 6 N py 226 2.701397 10 H s 217 1.814665 9 H s Vector 52 Occ=0.000000D+00 E= 2.463991D-01 MO Center= -1.8D-01, -1.2D+00, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.125795 6 N s 14 -8.263253 1 C s 16 -4.664746 1 C py 161 -4.473074 6 N py 10 -4.372434 1 C s 15 -3.769867 1 C px 188 -3.783793 7 N s 97 -3.607133 4 C s 190 -3.308065 7 N py 73 2.962189 3 N px Vector 53 Occ=0.000000D+00 E= 2.651982D-01 MO Center= -2.0D-02, 1.5D-01, 3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.459380 6 N s 188 -7.063970 7 N s 73 -5.989973 3 N px 216 -5.549509 9 H s 226 -4.574735 10 H s 97 4.236693 4 C s 160 3.695922 6 N px 10 3.309783 1 C s 14 3.264835 1 C s 75 -1.936295 3 N pz Vector 54 Occ=0.000000D+00 E= 2.694679D-01 MO Center= 3.8D-02, -6.8D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.070594 6 N s 188 -7.211050 7 N s 190 -5.484306 7 N py 161 -4.552027 6 N py 16 2.510233 1 C py 45 -2.290749 2 O py 15 -2.061510 1 C px 206 -1.931068 8 H s 189 -1.840870 7 N px 97 1.726643 4 C s Vector 55 Occ=0.000000D+00 E= 2.813759D-01 MO Center= -3.4D-01, -1.2D-01, -3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.568023 1 C s 188 -10.815114 7 N s 101 -7.165585 4 C s 74 5.354635 3 N py 206 -3.703121 8 H s 159 3.642742 6 N s 161 -3.363510 6 N py 46 2.949426 2 O pz 43 2.416179 2 O s 226 2.427447 10 H s Vector 56 Occ=0.000000D+00 E= 2.923249D-01 MO Center= -2.4D-01, 3.4D-01, -3.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.774913 6 N s 188 -13.702374 7 N s 72 -9.488137 3 N s 101 -7.938375 4 C s 14 7.064554 1 C s 190 -6.250391 7 N py 16 6.056678 1 C py 216 4.110096 9 H s 10 2.903904 1 C s 102 -2.886040 4 C px Vector 57 Occ=0.000000D+00 E= 2.971069D-01 MO Center= -2.7D-01, -3.0D-01, -3.5D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.570594 3 N s 101 -6.929623 4 C s 161 3.635853 6 N py 43 -3.558703 2 O s 14 3.503717 1 C s 130 -2.909312 5 O s 190 2.715378 7 N py 97 -2.366467 4 C s 159 2.341971 6 N s 216 -1.861872 9 H s Vector 58 Occ=0.000000D+00 E= 3.065171D-01 MO Center= 2.5D-01, 3.1D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.898229 7 N s 159 -17.125740 6 N s 161 9.673474 6 N py 190 8.945229 7 N py 72 -4.675207 3 N s 73 3.813177 3 N px 102 -3.745388 4 C px 206 -3.573632 8 H s 216 3.427309 9 H s 16 -3.061828 1 C py Vector 59 Occ=0.000000D+00 E= 3.228638D-01 MO Center= 7.2D-02, 7.1D-01, -3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.953950 7 N s 159 -14.546149 6 N s 190 6.930435 7 N py 72 -6.615849 3 N s 43 3.898834 2 O s 161 3.584680 6 N py 10 -3.323040 1 C s 206 -3.174461 8 H s 46 2.908071 2 O pz 160 -2.670551 6 N px Vector 60 Occ=0.000000D+00 E= 3.275861D-01 MO Center= 8.4D-02, 3.4D-01, 5.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 15.808026 6 N s 101 -10.027176 4 C s 188 -8.334978 7 N s 14 7.699210 1 C s 72 -7.169682 3 N s 161 -7.184564 6 N py 73 -6.628641 3 N px 160 -6.281453 6 N px 16 4.893535 1 C py 103 4.455159 4 C py Vector 61 Occ=0.000000D+00 E= 3.395768D-01 MO Center= -6.1D-02, 1.2D+00, 1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 25.958078 6 N s 188 -22.465582 7 N s 190 -7.884827 7 N py 161 -7.333840 6 N py 14 5.545784 1 C s 101 -5.529185 4 C s 102 -3.950699 4 C px 160 3.800546 6 N px 97 -3.030525 4 C s 103 2.958285 4 C py Vector 62 Occ=0.000000D+00 E= 3.446496D-01 MO Center= -1.4D-01, 1.8D+00, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 27.182793 6 N s 188 -25.217304 7 N s 14 23.188085 1 C s 101 -22.308514 4 C s 103 11.290388 4 C py 16 8.912553 1 C py 190 -6.162083 7 N py 97 -5.737766 4 C s 161 -5.249650 6 N py 10 4.544739 1 C s Vector 63 Occ=0.000000D+00 E= 3.537204D-01 MO Center= 2.6D-01, 1.4D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.076093 7 N s 101 16.092398 4 C s 159 -13.891464 6 N s 14 -12.450091 1 C s 16 -10.595018 1 C py 160 -7.834857 6 N px 190 7.452706 7 N py 103 -6.378640 4 C py 130 -6.063360 5 O s 226 4.692193 10 H s Vector 64 Occ=0.000000D+00 E= 3.760662D-01 MO Center= -4.6D-01, -3.4D-01, -3.8D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.041030 4 C s 43 -8.164649 2 O s 72 -6.977757 3 N s 10 6.001850 1 C s 159 5.515901 6 N s 14 -4.391344 1 C s 16 -4.215087 1 C py 73 -3.896740 3 N px 97 3.862421 4 C s 103 -3.522583 4 C py Vector 65 Occ=0.000000D+00 E= 3.888992D-01 MO Center= 5.4D-01, 1.6D-01, 8.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.661590 7 N s 43 -8.680610 2 O s 160 7.804756 6 N px 97 6.911878 4 C s 159 -6.649556 6 N s 101 5.550381 4 C s 72 5.296465 3 N s 226 -5.105952 10 H s 14 -4.317000 1 C s 161 3.816506 6 N py Vector 66 Occ=0.000000D+00 E= 4.130630D-01 MO Center= -5.2D-01, 3.7D-01, 1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.586678 2 O s 130 -10.559921 5 O s 74 7.537033 3 N py 188 7.116933 7 N s 159 -6.219944 6 N s 190 5.800427 7 N py 161 5.590067 6 N py 206 -5.256306 8 H s 160 -4.377789 6 N px 14 4.125082 1 C s Vector 67 Occ=0.000000D+00 E= 4.641990D-01 MO Center= -4.0D-01, 6.5D-02, -2.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 -4.673727 9 H s 159 4.344672 6 N s 188 -4.148496 7 N s 130 3.895174 5 O s 101 -3.796098 4 C s 68 -2.968817 3 N s 99 -2.909345 4 C py 226 -2.893274 10 H s 12 2.779402 1 C py 69 -2.675158 3 N px Vector 68 Occ=0.000000D+00 E= 5.043042D-01 MO Center= -1.5D-01, -1.3D-01, 2.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 21.501094 6 N s 188 -17.137894 7 N s 10 13.434878 1 C s 97 -9.911695 4 C s 14 8.807681 1 C s 101 -8.668953 4 C s 190 -7.124462 7 N py 161 -5.046062 6 N py 226 -4.496426 10 H s 130 4.466008 5 O s Vector 69 Occ=0.000000D+00 E= 5.159831D-01 MO Center= -5.9D-01, -1.5D+00, 3.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.663003 4 C s 10 4.215265 1 C s 206 -3.292223 8 H s 73 -3.068412 3 N px 14 2.265083 1 C s 74 -2.211359 3 N py 45 -2.007625 2 O py 72 -1.802120 3 N s 217 -1.696854 9 H s 12 -1.586616 1 C py Vector 70 Occ=0.000000D+00 E= 5.349005D-01 MO Center= 1.1D-01, -2.0D-02, -1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.781953 4 C s 10 12.450714 1 C s 72 -5.975158 3 N s 101 5.532684 4 C s 159 -4.518103 6 N s 184 -3.608790 7 N s 93 -3.488793 4 C s 188 -3.317668 7 N s 14 3.228279 1 C s 11 3.018426 1 C px Vector 71 Occ=0.000000D+00 E= 5.443904D-01 MO Center= -1.1D-01, -4.8D-01, 5.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.138879 1 C s 72 -5.809991 3 N s 97 3.632717 4 C s 43 -3.611634 2 O s 6 -3.426671 1 C s 101 3.036030 4 C s 216 2.560388 9 H s 68 -2.245753 3 N s 14 2.131312 1 C s 11 -2.108840 1 C px Vector 72 Occ=0.000000D+00 E= 5.874054D-01 MO Center= -2.5D-01, -4.7D-01, 1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.530652 6 N s 188 -9.298659 7 N s 10 6.119736 1 C s 14 4.117787 1 C s 101 -4.031354 4 C s 16 3.827192 1 C py 184 -3.006617 7 N s 190 -2.753763 7 N py 206 2.733918 8 H s 11 2.518042 1 C px Vector 73 Occ=0.000000D+00 E= 6.016270D-01 MO Center= -1.1D-01, 4.6D-02, -8.5D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.320631 1 C s 72 -7.381005 3 N s 68 -5.529457 3 N s 99 -5.289454 4 C py 10 4.435228 1 C s 155 -3.583982 6 N s 130 3.539870 5 O s 188 -3.326426 7 N s 126 3.188056 5 O s 101 -2.983632 4 C s Vector 74 Occ=0.000000D+00 E= 6.058202D-01 MO Center= 1.9D-01, -3.5D-01, 2.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.408281 4 C s 159 -9.868340 6 N s 101 6.792534 4 C s 188 6.718943 7 N s 160 4.509339 6 N px 10 4.249192 1 C s 72 -3.850251 3 N s 161 3.684380 6 N py 226 -3.551073 10 H s 190 3.525356 7 N py Vector 75 Occ=0.000000D+00 E= 6.163209D-01 MO Center= -9.1D-02, -3.7D-01, 2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.216768 3 N s 10 -6.727188 1 C s 68 6.246980 3 N s 188 6.219540 7 N s 14 -5.967119 1 C s 16 -3.790095 1 C py 12 -3.639136 1 C py 226 -3.641092 10 H s 190 2.994881 7 N py 99 2.920905 4 C py Vector 76 Occ=0.000000D+00 E= 6.367037D-01 MO Center= -2.0D-02, -5.5D-01, -5.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.743758 4 C s 10 -9.055801 1 C s 188 7.519858 7 N s 159 -6.358341 6 N s 99 -5.731815 4 C py 155 -4.406264 6 N s 68 -4.248262 3 N s 160 3.638783 6 N px 72 -3.425922 3 N s 93 -3.114546 4 C s Vector 77 Occ=0.000000D+00 E= 6.571515D-01 MO Center= -2.5D-01, 7.6D-01, -1.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.156165 6 N s 216 7.041141 9 H s 97 -6.208049 4 C s 72 -5.639393 3 N s 73 5.630676 3 N px 102 -5.323917 4 C px 226 -4.953432 10 H s 161 4.713900 6 N py 98 -4.042061 4 C px 101 -3.619518 4 C s Vector 78 Occ=0.000000D+00 E= 6.676177D-01 MO Center= 2.5D-01, -1.0D-01, 2.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.911347 4 C s 188 5.939160 7 N s 11 -5.263870 1 C px 72 -4.672338 3 N s 101 3.818866 4 C s 184 3.754707 7 N s 130 -3.556096 5 O s 93 -3.124986 4 C s 160 2.905325 6 N px 189 -2.748505 7 N px Vector 79 Occ=0.000000D+00 E= 6.917830D-01 MO Center= -2.3D-01, -2.1D-01, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.846661 3 N s 72 -1.936219 3 N s 14 1.700692 1 C s 216 1.518756 9 H s 100 -1.483929 4 C pz 74 1.400703 3 N py 99 1.361510 4 C py 69 1.332989 3 N px 64 -1.147069 3 N s 130 -1.141683 5 O s Vector 80 Occ=0.000000D+00 E= 7.136371D-01 MO Center= -6.4D-01, 2.8D-01, -8.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.714894 3 N s 155 -4.510338 6 N s 101 -4.418235 4 C s 10 -4.134217 1 C s 12 -3.406441 1 C py 69 3.245394 3 N px 184 -3.259744 7 N s 73 2.810563 3 N px 98 2.369250 4 C px 11 2.183376 1 C px Vector 81 Occ=0.000000D+00 E= 7.174344D-01 MO Center= -2.6D-01, 4.4D-01, 2.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.369013 3 N s 72 4.094311 3 N s 188 -3.361282 7 N s 73 3.265714 3 N px 97 -3.211305 4 C s 98 3.086140 4 C px 184 -2.458878 7 N s 155 -2.430613 6 N s 99 2.415616 4 C py 216 2.395509 9 H s Vector 82 Occ=0.000000D+00 E= 7.255060D-01 MO Center= -1.7D-01, 8.7D-01, -6.8D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.813218 4 C s 10 5.253213 1 C s 98 -5.237766 4 C px 72 -5.121997 3 N s 43 -5.051602 2 O s 130 -3.911306 5 O s 160 -3.805195 6 N px 12 -3.711431 1 C py 184 3.162216 7 N s 226 2.901848 10 H s Vector 83 Occ=0.000000D+00 E= 7.492342D-01 MO Center= -1.6D-01, 8.4D-02, 2.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -9.468241 4 C s 14 8.799546 1 C s 43 -6.735046 2 O s 12 -6.544301 1 C py 99 -6.575258 4 C py 130 5.451353 5 O s 159 4.333577 6 N s 184 3.865352 7 N s 155 -3.489396 6 N s 70 -3.357760 3 N py Vector 84 Occ=0.000000D+00 E= 7.615759D-01 MO Center= 6.4D-01, 1.1D-01, 2.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.759980 3 N s 188 -5.242180 7 N s 159 -4.189613 6 N s 72 3.696920 3 N s 155 3.467247 6 N s 184 3.480589 7 N s 11 2.647729 1 C px 101 1.924464 4 C s 69 1.868395 3 N px 99 1.869396 4 C py Vector 85 Occ=0.000000D+00 E= 7.713321D-01 MO Center= 1.3D-01, 6.5D-02, -1.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.606735 6 N s 184 4.772424 7 N s 159 -3.497467 6 N s 188 -3.183762 7 N s 160 3.081012 6 N px 73 2.739356 3 N px 226 -2.406640 10 H s 14 2.292971 1 C s 151 -2.009310 6 N s 216 1.981679 9 H s Vector 86 Occ=0.000000D+00 E= 7.933295D-01 MO Center= 7.4D-01, 1.3D-01, -8.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.870799 6 N s 97 -6.515076 4 C s 188 -4.281930 7 N s 160 -4.250962 6 N px 161 -3.668883 6 N py 226 3.412777 10 H s 101 -3.262275 4 C s 184 2.955509 7 N s 10 -2.868305 1 C s 155 -2.500773 6 N s Vector 87 Occ=0.000000D+00 E= 8.197750D-01 MO Center= -1.4D-01, 3.8D-02, -1.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.909317 3 N s 97 -5.992338 4 C s 10 -5.695851 1 C s 72 -4.311967 3 N s 184 -3.643315 7 N s 64 -3.596206 3 N s 14 -3.463308 1 C s 101 3.433826 4 C s 226 3.442650 10 H s 160 -2.981606 6 N px Vector 88 Occ=0.000000D+00 E= 8.331305D-01 MO Center= 6.1D-02, 1.7D-01, 2.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.433675 1 C s 72 -7.919159 3 N s 184 -6.820764 7 N s 155 -5.782771 6 N s 73 -5.718621 3 N px 160 -5.577386 6 N px 159 4.695988 6 N s 216 -3.778456 9 H s 68 3.652459 3 N s 97 3.113886 4 C s Vector 89 Occ=0.000000D+00 E= 8.374644D-01 MO Center= 5.2D-01, -7.5D-01, 2.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -13.131048 7 N s 159 12.653240 6 N s 101 -6.582747 4 C s 14 6.407300 1 C s 97 -6.166294 4 C s 160 -4.942522 6 N px 10 4.587206 1 C s 161 -3.170239 6 N py 155 -3.058348 6 N s 226 2.760566 10 H s Vector 90 Occ=0.000000D+00 E= 8.584838D-01 MO Center= 5.2D-01, -5.8D-01, 2.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -11.427872 7 N s 159 10.782215 6 N s 14 6.101244 1 C s 10 4.691420 1 C s 101 -4.506430 4 C s 155 -2.436362 6 N s 68 -2.414412 3 N s 190 -2.235526 7 N py 130 -1.781488 5 O s 161 -1.657565 6 N py Vector 91 Occ=0.000000D+00 E= 8.659543D-01 MO Center= 2.7D-01, -9.5D-02, 1.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.385951 6 N s 188 -10.678497 7 N s 101 -5.410082 4 C s 14 4.066546 1 C s 155 -3.604744 6 N s 184 3.118852 7 N s 161 -2.915077 6 N py 190 -2.667165 7 N py 160 -2.327555 6 N px 16 2.253697 1 C py Vector 92 Occ=0.000000D+00 E= 8.849158D-01 MO Center= 5.8D-01, -4.9D-01, 2.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.016939 4 C s 155 -7.766200 6 N s 188 4.392718 7 N s 184 3.845642 7 N s 130 -3.538924 5 O s 156 3.219260 6 N px 186 2.467603 7 N py 226 -2.247474 10 H s 74 2.206756 3 N py 126 -2.135820 5 O s Vector 93 Occ=0.000000D+00 E= 9.137967D-01 MO Center= 3.5D-01, -7.1D-01, -2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 13.389670 6 N s 188 -13.313212 7 N s 155 -9.390304 6 N s 184 8.925491 7 N s 101 -7.714251 4 C s 14 5.718385 1 C s 190 -5.254285 7 N py 16 4.601541 1 C py 10 -3.749894 1 C s 186 3.444686 7 N py Vector 94 Occ=0.000000D+00 E= 9.262258D-01 MO Center= -8.0D-02, -4.1D-01, -9.5D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.273026 7 N s 159 -7.819820 6 N s 39 4.514458 2 O s 14 -4.241244 1 C s 97 3.976304 4 C s 101 3.952674 4 C s 98 3.855143 4 C px 11 -3.417176 1 C px 157 -3.044766 6 N py 43 -2.747226 2 O s Vector 95 Occ=0.000000D+00 E= 9.424733D-01 MO Center= -2.3D-01, -2.6D-01, 1.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 17.068670 7 N s 188 -10.764705 7 N s 155 -9.580398 6 N s 159 9.574278 6 N s 10 -7.768402 1 C s 14 7.586872 1 C s 101 -7.384119 4 C s 11 -4.949655 1 C px 68 4.801303 3 N s 12 -3.735230 1 C py Vector 96 Occ=0.000000D+00 E= 9.889497D-01 MO Center= 1.1D-01, -4.2D-01, -2.2D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.896728 1 C s 159 10.568966 6 N s 188 -8.809689 7 N s 43 -8.643327 2 O s 155 -7.898677 6 N s 68 -7.149671 3 N s 99 -6.481552 4 C py 97 5.427767 4 C s 190 -4.926767 7 N py 130 4.694349 5 O s Vector 97 Occ=0.000000D+00 E= 9.998015D-01 MO Center= -7.2D-02, 2.0D-01, -4.8D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.563942 7 N s 159 -4.380283 6 N s 155 4.257228 6 N s 184 -3.486960 7 N s 130 -2.874025 5 O s 39 2.724620 2 O s 101 2.624501 4 C s 99 2.385587 4 C py 69 2.169834 3 N px 161 1.901575 6 N py Vector 98 Occ=0.000000D+00 E= 1.030015D+00 MO Center= -5.9D-02, -1.5D-01, -1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.166010 7 N s 99 6.475723 4 C py 97 -5.394366 4 C s 68 4.861802 3 N s 130 -4.607128 5 O s 155 4.084393 6 N s 159 -4.059984 6 N s 101 3.601216 4 C s 16 -3.505523 1 C py 14 -3.485476 1 C s Vector 99 Occ=0.000000D+00 E= 1.050314D+00 MO Center= -3.7D-01, -2.1D-01, -9.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 5.137151 3 N px 155 4.147750 6 N s 72 3.340262 3 N s 97 -3.108884 4 C s 39 3.063987 2 O s 215 2.675159 9 H s 184 2.374469 7 N s 188 -2.301323 7 N s 27 -2.262207 1 C dyy 99 2.237483 4 C py Vector 100 Occ=0.000000D+00 E= 1.077639D+00 MO Center= -8.0D-02, 9.4D-01, -4.0D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.239648 4 C py 68 5.536757 3 N s 130 -5.537023 5 O s 159 4.292638 6 N s 69 4.111287 3 N px 128 2.926933 5 O py 101 -2.867084 4 C s 126 -2.872834 5 O s 103 2.835564 4 C py 14 2.533934 1 C s Vector 101 Occ=0.000000D+00 E= 1.095411D+00 MO Center= -9.6D-02, 2.6D-01, -1.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.886195 4 C s 43 -4.850232 2 O s 155 -4.812219 6 N s 99 -3.182299 4 C py 184 2.963164 7 N s 101 2.648566 4 C s 10 2.627320 1 C s 68 -2.258274 3 N s 72 -2.255042 3 N s 12 -2.217192 1 C py Vector 102 Occ=0.000000D+00 E= 1.109513D+00 MO Center= 9.2D-03, -2.3D-01, -7.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.966785 7 N s 159 -6.333018 6 N s 188 6.359781 7 N s 10 -6.276724 1 C s 156 5.589864 6 N px 11 -5.500485 1 C px 97 5.244148 4 C s 155 -5.039184 6 N s 99 -4.684484 4 C py 185 -4.379497 7 N px Vector 103 Occ=0.000000D+00 E= 1.118259D+00 MO Center= -3.0D-01, -8.7D-01, -3.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.858371 2 O s 101 -7.324699 4 C s 14 7.019290 1 C s 97 6.505757 4 C s 68 -6.205460 3 N s 16 5.818369 1 C py 188 -5.166704 7 N s 39 -3.897168 2 O s 155 -3.913209 6 N s 126 -3.632556 5 O s Vector 104 Occ=0.000000D+00 E= 1.158628D+00 MO Center= -7.6D-01, -7.1D-01, -1.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.201136 7 N s 10 -4.919151 1 C s 159 -4.275412 6 N s 39 -3.575110 2 O s 72 3.462151 3 N s 11 -3.416851 1 C px 12 -3.212038 1 C py 14 -3.060248 1 C s 69 2.348119 3 N px 185 -1.876986 7 N px Vector 105 Occ=0.000000D+00 E= 1.175362D+00 MO Center= -5.1D-01, 3.1D-01, -3.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.591474 2 O s 97 3.737760 4 C s 10 -3.226998 1 C s 12 2.944177 1 C py 184 -2.808821 7 N s 14 2.619766 1 C s 11 2.581527 1 C px 130 -2.400510 5 O s 126 2.330153 5 O s 41 2.067570 2 O py Vector 106 Occ=0.000000D+00 E= 1.193353D+00 MO Center= -1.0D-01, 4.1D-01, -1.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.250165 3 N s 97 -6.687746 4 C s 184 -3.807927 7 N s 159 3.753840 6 N s 99 2.744998 4 C py 156 -2.640976 6 N px 11 2.546876 1 C px 39 -2.434798 2 O s 160 -2.385273 6 N px 101 -2.356156 4 C s Vector 107 Occ=0.000000D+00 E= 1.222300D+00 MO Center= -2.7D-01, 1.7D+00, -6.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.998282 4 C s 68 3.976233 3 N s 184 -2.109611 7 N s 11 2.023821 1 C px 155 1.981925 6 N s 99 1.864023 4 C py 14 -1.700076 1 C s 129 -1.622245 5 O pz 71 -1.213713 3 N pz 70 -1.181347 3 N py Vector 108 Occ=0.000000D+00 E= 1.241677D+00 MO Center= -9.0D-02, 9.1D-01, -1.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.857690 1 C s 188 -6.133313 7 N s 14 4.984663 1 C s 97 -4.632658 4 C s 39 -3.898710 2 O s 159 3.525980 6 N s 101 -3.394208 4 C s 126 2.643289 5 O s 184 -2.494547 7 N s 70 2.441511 3 N py Vector 109 Occ=0.000000D+00 E= 1.250101D+00 MO Center= -1.2D-01, -5.3D-01, -3.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.404865 1 C s 12 7.413833 1 C py 184 -6.537229 7 N s 68 -6.074856 3 N s 126 -6.055158 5 O s 97 4.267987 4 C s 72 -3.553451 3 N s 156 3.084016 6 N px 101 3.053376 4 C s 157 -2.931976 6 N py Vector 110 Occ=0.000000D+00 E= 1.265314D+00 MO Center= -2.4D-02, 2.7D-01, 1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.334415 2 O s 10 4.337669 1 C s 12 3.635223 1 C py 97 -3.517446 4 C s 157 3.443756 6 N py 11 3.338467 1 C px 98 -2.963850 4 C px 68 -2.572924 3 N s 188 -2.290252 7 N s 155 2.129061 6 N s Vector 111 Occ=0.000000D+00 E= 1.289091D+00 MO Center= -4.3D-01, 3.9D-01, 7.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -8.174266 7 N s 97 7.711361 4 C s 159 -7.285428 6 N s 10 -7.010109 1 C s 70 -6.425496 3 N py 11 6.295996 1 C px 188 5.495338 7 N s 155 5.431373 6 N s 98 -3.952480 4 C px 126 -3.329563 5 O s Vector 112 Occ=0.000000D+00 E= 1.300798D+00 MO Center= 3.8D-02, -1.3D-01, 7.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.827218 4 C s 39 -6.445858 2 O s 12 -5.550596 1 C py 157 -3.707218 6 N py 159 -3.704653 6 N s 188 3.193974 7 N s 155 -2.758818 6 N s 41 -2.672547 2 O py 99 -2.577630 4 C py 11 -2.547501 1 C px Vector 113 Occ=0.000000D+00 E= 1.355586D+00 MO Center= 3.0D-01, -1.4D-01, 4.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.562458 7 N s 159 8.291931 6 N s 10 7.964452 1 C s 126 7.920541 5 O s 12 -6.690740 1 C py 157 6.492966 6 N py 39 -6.184500 2 O s 188 -6.170824 7 N s 99 -5.737208 4 C py 97 -4.600929 4 C s Vector 114 Occ=0.000000D+00 E= 1.368469D+00 MO Center= 4.3D-03, 4.6D-02, -4.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.435645 1 C s 68 -4.646833 3 N s 97 -3.634768 4 C s 69 -3.335912 3 N px 155 -3.181741 6 N s 188 -2.919462 7 N s 12 2.878680 1 C py 99 -2.885139 4 C py 126 2.883402 5 O s 72 -2.399875 3 N s Vector 115 Occ=0.000000D+00 E= 1.412366D+00 MO Center= -4.7D-01, -5.9D-01, 2.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.304319 3 N s 99 7.014604 4 C py 97 6.331525 4 C s 126 -5.185070 5 O s 155 4.719783 6 N s 130 -4.034342 5 O s 12 -3.715049 1 C py 156 -3.615010 6 N px 159 -3.432754 6 N s 72 3.229068 3 N s Vector 116 Occ=0.000000D+00 E= 1.424509D+00 MO Center= -1.3D-02, -8.7D-01, 1.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.330743 4 C s 10 6.576051 1 C s 159 -6.461475 6 N s 184 -4.956220 7 N s 101 4.360932 4 C s 68 4.044798 3 N s 157 -3.078946 6 N py 11 2.656619 1 C px 93 -2.668455 4 C s 98 2.619842 4 C px Vector 117 Occ=0.000000D+00 E= 1.442768D+00 MO Center= 1.5D-02, 5.3D-01, -1.3D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -10.180804 5 O s 99 9.597942 4 C py 10 9.279518 1 C s 155 5.797403 6 N s 97 5.359914 4 C s 130 -4.517168 5 O s 39 4.146531 2 O s 159 3.705739 6 N s 98 -3.392682 4 C px 12 3.334159 1 C py Vector 118 Occ=0.000000D+00 E= 1.468831D+00 MO Center= -1.7D-01, 2.5D-01, -1.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.675557 1 C s 68 4.204147 3 N s 99 3.895896 4 C py 188 -3.853674 7 N s 126 -3.406775 5 O s 216 -3.367392 9 H s 97 -3.213672 4 C s 72 3.042972 3 N s 161 -2.969575 6 N py 226 2.951469 10 H s Vector 119 Occ=0.000000D+00 E= 1.479190D+00 MO Center= -8.2D-01, -6.8D-02, -9.3D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.399929 5 O s 98 4.969152 4 C px 99 -4.934029 4 C py 159 -4.837599 6 N s 155 -4.657199 6 N s 216 2.919744 9 H s 39 2.688664 2 O s 156 2.436634 6 N px 128 -2.330674 5 O py 184 1.958662 7 N s Vector 120 Occ=0.000000D+00 E= 1.520411D+00 MO Center= -9.3D-02, 3.2D-01, -2.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.053416 4 C s 184 6.916088 7 N s 99 -4.800138 4 C py 126 4.724838 5 O s 70 -4.083858 3 N py 72 -3.991044 3 N s 155 -3.874654 6 N s 157 3.854518 6 N py 93 -3.077838 4 C s 114 -2.898500 4 C dyy Vector 121 Occ=0.000000D+00 E= 1.548175D+00 MO Center= 2.2D-02, 8.5D-01, -4.9D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.768916 4 C s 72 -6.009737 3 N s 101 5.613338 4 C s 93 -5.539052 4 C s 126 5.306413 5 O s 111 -4.988346 4 C dxx 159 -4.707193 6 N s 70 4.440732 3 N py 39 -4.035681 2 O s 114 -4.001439 4 C dyy Vector 122 Occ=0.000000D+00 E= 1.560053D+00 MO Center= 6.6D-02, -2.0D-01, 3.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.013119 4 C s 10 11.042337 1 C s 68 -10.100821 3 N s 99 -7.714154 4 C py 72 -7.297027 3 N s 69 -6.080083 3 N px 156 5.975737 6 N px 155 -5.656079 6 N s 39 3.999265 2 O s 12 3.634041 1 C py Vector 123 Occ=0.000000D+00 E= 1.579694D+00 MO Center= 1.6D-01, 1.9D-01, -3.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.681624 4 C s 99 -7.739939 4 C py 126 7.320975 5 O s 159 -6.624844 6 N s 188 6.629691 7 N s 68 -6.075659 3 N s 156 4.976687 6 N px 10 -4.826719 1 C s 69 -4.844765 3 N px 155 -4.841341 6 N s Vector 124 Occ=0.000000D+00 E= 1.608896D+00 MO Center= 2.3D-01, -7.9D-02, 5.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.375534 6 N s 10 5.327156 1 C s 156 -4.071031 6 N px 98 -3.653630 4 C px 126 -3.610769 5 O s 159 3.262964 6 N s 225 2.775744 10 H s 157 -2.690606 6 N py 188 -2.525484 7 N s 70 -2.420808 3 N py Vector 125 Occ=0.000000D+00 E= 1.621499D+00 MO Center= 6.9D-02, 1.1D-01, 2.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.243246 6 N s 156 -3.963742 6 N px 99 3.217381 4 C py 97 -3.070478 4 C s 159 2.818251 6 N s 70 1.938212 3 N py 188 -1.828075 7 N s 225 1.736499 10 H s 98 -1.545022 4 C px 171 1.484580 6 N dxz Vector 126 Occ=0.000000D+00 E= 1.639019D+00 MO Center= -1.8D-01, 9.2D-02, 5.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.619791 6 N s 68 -4.954200 3 N s 69 -4.498118 3 N px 156 -3.229458 6 N px 215 -3.215309 9 H s 184 2.847128 7 N s 98 -2.570315 4 C px 64 2.130204 3 N s 10 1.703160 1 C s 84 1.509784 3 N dxz Vector 127 Occ=0.000000D+00 E= 1.728076D+00 MO Center= 5.4D-01, -5.7D-02, 3.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 -1.560538 7 N dyz 173 -1.479367 6 N dyz 159 1.444739 6 N s 187 -1.232879 7 N pz 10 -1.203370 1 C s 155 -1.181760 6 N s 171 -1.149005 6 N dxz 101 -1.137777 4 C s 206 1.060218 8 H s 200 1.022577 7 N dxz Vector 128 Occ=0.000000D+00 E= 1.731623D+00 MO Center= -1.2D-01, 1.3D+00, 8.0D-04, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.025996 3 N s 184 5.388756 7 N s 12 -5.343152 1 C py 69 4.404668 3 N px 10 -4.152349 1 C s 155 3.582505 6 N s 156 -3.040603 6 N px 72 2.681323 3 N s 215 2.175837 9 H s 188 2.103645 7 N s Vector 129 Occ=0.000000D+00 E= 1.819796D+00 MO Center= 3.5D-01, 1.7D-01, 2.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.700556 3 N s 97 -6.923901 4 C s 10 -5.115489 1 C s 184 4.903111 7 N s 155 3.827446 6 N s 69 2.791439 3 N px 185 -2.642084 7 N px 12 -2.369395 1 C py 6 -2.340739 1 C s 98 -2.235043 4 C px Vector 130 Occ=0.000000D+00 E= 1.848195D+00 MO Center= -4.4D-01, -3.7D-01, -3.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.702583 6 N s 188 -2.634260 7 N s 101 -2.047542 4 C s 14 1.981546 1 C s 98 -1.877043 4 C px 70 -1.813468 3 N py 10 1.697212 1 C s 97 -1.634019 4 C s 83 -1.423293 3 N dxy 114 1.368821 4 C dyy Vector 131 Occ=0.000000D+00 E= 1.876065D+00 MO Center= -1.1D-01, 6.9D-02, -3.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.392537 7 N s 10 -6.410810 1 C s 14 -4.782637 1 C s 11 -4.613156 1 C px 101 4.627150 4 C s 185 -3.636094 7 N px 159 -3.484682 6 N s 70 3.390458 3 N py 69 2.847505 3 N px 68 2.807497 3 N s Vector 132 Occ=0.000000D+00 E= 1.928067D+00 MO Center= 3.1D-01, -2.6D-01, 2.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 17.195845 7 N s 155 -9.985158 6 N s 68 -5.435244 3 N s 186 5.461246 7 N py 10 -5.083845 1 C s 159 4.919798 6 N s 157 4.794492 6 N py 188 -4.512384 7 N s 12 -3.683348 1 C py 97 3.617482 4 C s Vector 133 Occ=0.000000D+00 E= 1.950587D+00 MO Center= 2.2D-01, -2.8D-02, -2.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 15.005182 3 N s 184 7.951313 7 N s 12 -3.298689 1 C py 27 -3.170989 1 C dyy 188 -2.985276 7 N s 186 2.792907 7 N py 215 -2.403193 9 H s 87 -2.384307 3 N dzz 155 2.274200 6 N s 6 -2.252903 1 C s Vector 134 Occ=0.000000D+00 E= 1.997374D+00 MO Center= 2.0D-01, -4.4D-01, 3.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.784904 6 N s 155 -6.304953 6 N s 188 -5.317082 7 N s 184 -4.718219 7 N s 11 3.114571 1 C px 185 3.026575 7 N px 68 2.833508 3 N s 225 2.579774 10 H s 161 -2.301544 6 N py 10 2.145796 1 C s Vector 135 Occ=0.000000D+00 E= 2.016446D+00 MO Center= 3.4D-01, 2.3D-01, -1.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.280703 6 N s 184 -10.820045 7 N s 159 -6.683975 6 N s 101 3.791747 4 C s 11 3.401014 1 C px 185 3.220165 7 N px 14 -3.103759 1 C s 188 3.079501 7 N s 174 -2.799054 6 N dzz 98 -2.695772 4 C px Vector 136 Occ=0.000000D+00 E= 2.021100D+00 MO Center= -1.9D-01, -2.4D-01, -1.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.052107 6 N s 11 2.814569 1 C px 98 -2.070393 4 C px 70 -1.957868 3 N py 184 -1.868491 7 N s 157 1.737942 6 N py 185 1.708297 7 N px 83 -1.456430 3 N dxy 68 1.398256 3 N s 186 1.369597 7 N py Vector 137 Occ=0.000000D+00 E= 2.043661D+00 MO Center= -1.3D-01, -5.8D-01, 2.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.909885 3 N s 159 7.927644 6 N s 155 -5.844969 6 N s 188 -4.884304 7 N s 97 -4.188784 4 C s 72 -2.633362 3 N s 160 -2.613719 6 N px 215 -2.605020 9 H s 161 -2.559518 6 N py 225 2.495920 10 H s Vector 138 Occ=0.000000D+00 E= 2.133884D+00 MO Center= 3.8D-01, 3.4D-01, 4.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.231842 6 N s 188 -6.219627 7 N s 114 5.228349 4 C dyy 68 -3.867095 3 N s 215 3.347661 9 H s 126 -3.301280 5 O s 225 3.146531 10 H s 186 2.842662 7 N py 72 2.697921 3 N s 190 -2.616734 7 N py Vector 139 Occ=0.000000D+00 E= 2.138285D+00 MO Center= 1.2D-01, 1.6D-01, -5.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.028120 7 N s 215 4.430666 9 H s 225 4.322711 10 H s 10 -4.002835 1 C s 82 -3.496583 3 N dxx 114 3.492704 4 C dyy 99 3.073791 4 C py 126 -3.062401 5 O s 39 -2.790092 2 O s 155 -2.598447 6 N s Vector 140 Occ=0.000000D+00 E= 2.202215D+00 MO Center= 4.0D-02, 3.6D-02, -8.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.946359 7 N s 184 6.811958 7 N s 68 -5.457590 3 N s 39 3.893382 2 O s 25 2.971968 1 C dxy 205 -2.970738 8 H s 159 2.788917 6 N s 64 2.470653 3 N s 72 2.342990 3 N s 157 2.232638 6 N py Vector 141 Occ=0.000000D+00 E= 2.225762D+00 MO Center= 1.4D-01, 2.7D-01, 2.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.527873 7 N s 188 -7.985655 7 N s 155 -4.742724 6 N s 159 4.752941 6 N s 68 -4.218414 3 N s 14 3.615954 1 C s 101 -3.610908 4 C s 25 2.832916 1 C dxy 180 -2.776495 7 N s 198 -2.364494 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.262788D+00 MO Center= 1.0D-03, -5.4D-01, -2.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.719009 2 O s 205 -3.358483 8 H s 155 3.059367 6 N s 188 -2.925999 7 N s 12 2.302053 1 C py 25 -1.961594 1 C dxy 112 1.863831 4 C dxy 42 1.836828 2 O pz 184 1.788309 7 N s 201 -1.685805 7 N dyy Vector 143 Occ=0.000000D+00 E= 2.288095D+00 MO Center= -1.9D-01, -7.1D-01, -1.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.194342 7 N s 188 -5.437573 7 N s 155 -4.103250 6 N s 205 3.975869 8 H s 39 -3.691504 2 O s 215 -3.687398 9 H s 14 3.555040 1 C s 159 3.320114 6 N s 101 -2.846557 4 C s 99 -2.435602 4 C py Vector 144 Occ=0.000000D+00 E= 2.300941D+00 MO Center= -8.0D-02, -7.2D-01, -5.1D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 -4.727116 8 H s 39 4.454721 2 O s 155 -3.763505 6 N s 10 3.345353 1 C s 42 2.811198 2 O pz 184 -2.575502 7 N s 27 -2.485748 1 C dyy 114 2.283973 4 C dyy 68 -2.163215 3 N s 14 -1.993671 1 C s Vector 145 Occ=0.000000D+00 E= 2.374356D+00 MO Center= 6.2D-02, -4.6D-02, 3.6D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.107762 6 N s 39 -5.284202 2 O s 188 -4.826000 7 N s 155 -4.307792 6 N s 215 4.319653 9 H s 225 -4.093138 10 H s 72 -3.468539 3 N s 10 3.409385 1 C s 169 3.385567 6 N dxx 82 -3.183524 3 N dxx Vector 146 Occ=0.000000D+00 E= 2.461587D+00 MO Center= -2.1D-01, -8.1D-01, 8.5D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.223440 2 O s 12 5.794666 1 C py 225 -5.222470 10 H s 41 3.596026 2 O py 156 3.578340 6 N px 169 2.719899 6 N dxx 11 2.552199 1 C px 151 2.228829 6 N s 27 -2.057160 1 C dyy 43 2.065570 2 O s Vector 147 Occ=0.000000D+00 E= 2.597738D+00 MO Center= -3.0D-01, -9.0D-01, -4.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 4.311576 1 C dxy 39 -3.492629 2 O s 99 -2.219985 4 C py 159 -2.124577 6 N s 188 2.114900 7 N s 126 1.903907 5 O s 12 -1.828484 1 C py 14 -1.717984 1 C s 24 1.682293 1 C dxx 41 -1.674344 2 O py Vector 148 Occ=0.000000D+00 E= 2.665325D+00 MO Center= -5.1D-02, 9.3D-01, 4.5D-04, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.101290 4 C dxy 188 3.249093 7 N s 159 -3.207345 6 N s 39 -3.149816 2 O s 101 2.890769 4 C s 25 2.622218 1 C dxy 14 -2.604064 1 C s 126 2.538019 5 O s 12 -1.961585 1 C py 155 1.950789 6 N s Vector 149 Occ=0.000000D+00 E= 2.705248D+00 MO Center= -3.2D-01, 1.3D+00, -3.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.310462 5 O s 99 -6.337633 4 C py 128 -5.346466 5 O py 39 -4.691460 2 O s 155 -4.194213 6 N s 93 -4.087560 4 C s 184 4.047956 7 N s 114 -3.918714 4 C dyy 12 -3.841694 1 C py 97 -2.729733 4 C s Vector 150 Occ=0.000000D+00 E= 2.772913D+00 MO Center= -5.9D-01, -9.4D-01, 1.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.419371 5 O s 184 3.649338 7 N s 99 -3.482688 4 C py 128 -2.856424 5 O py 12 -2.693927 1 C py 93 -2.328081 4 C s 10 -2.192063 1 C s 72 2.088172 3 N s 157 2.016033 6 N py 205 -2.013278 8 H s Vector 151 Occ=0.000000D+00 E= 2.899055D+00 MO Center= -1.3D-01, 4.4D-01, -2.1D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.722181 3 N px 10 -1.501113 1 C s 96 1.507517 4 C pz 215 1.401777 9 H s 9 1.054513 1 C pz 92 -1.055108 4 C pz 159 -1.032283 6 N s 97 -1.014216 4 C s 73 0.882278 3 N px 99 0.869108 4 C py Vector 152 Occ=0.000000D+00 E= 2.950469D+00 MO Center= -2.2D-01, -2.3D-01, -4.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.812506 5 O s 39 -1.468052 2 O s 9 -1.456723 1 C pz 156 -1.175822 6 N px 96 1.168586 4 C pz 12 -1.154249 1 C py 14 -1.063734 1 C s 5 0.971773 1 C pz 205 -0.956583 8 H s 159 0.939516 6 N s Vector 153 Occ=0.000000D+00 E= 3.053426D+00 MO Center= -3.7D-01, 2.9D-01, -3.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.221537 9 H s 225 -4.082417 10 H s 69 3.802269 3 N px 156 3.597221 6 N px 159 -3.160762 6 N s 188 2.464798 7 N s 184 2.435266 7 N s 39 2.141811 2 O s 101 1.821648 4 C s 72 1.808805 3 N s Vector 154 Occ=0.000000D+00 E= 3.178813D+00 MO Center= -1.7D-01, 2.8D-01, -7.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.065751 5 O s 39 5.395750 2 O s 184 -3.918947 7 N s 43 -3.294561 2 O s 10 2.639144 1 C s 159 2.606584 6 N s 130 -2.147296 5 O s 225 1.750309 10 H s 114 -1.647404 4 C dyy 58 -1.519677 2 O dzz Vector 155 Occ=0.000000D+00 E= 3.231142D+00 MO Center= -1.8D-01, 1.8D+00, -2.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.844496 5 O s 184 5.367649 7 N s 99 -5.235437 4 C py 155 -4.631020 6 N s 39 -4.067109 2 O s 157 2.784188 6 N py 143 -2.716703 5 O dyy 145 -2.716616 5 O dzz 156 2.632121 6 N px 140 -2.566898 5 O dxx Vector 156 Occ=0.000000D+00 E= 3.256267D+00 MO Center= -2.6D-01, -6.9D-01, -6.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.311884 2 O s 126 -2.246988 5 O s 43 -2.040371 2 O s 12 1.943388 1 C py 114 1.937204 4 C dyy 69 -1.691357 3 N px 72 -1.585721 3 N s 58 -1.523415 2 O dzz 68 -1.454993 3 N s 157 1.430817 6 N py Vector 157 Occ=0.000000D+00 E= 3.273197D+00 MO Center= -2.7D-01, -9.5D-01, -8.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.204968 2 O s 43 -2.538095 2 O s 126 -2.432756 5 O s 12 2.187019 1 C py 101 2.111610 4 C s 58 -1.844949 2 O dzz 184 -1.683964 7 N s 53 -1.629825 2 O dxx 56 -1.579270 2 O dyy 159 -1.469874 6 N s Vector 158 Occ=0.000000D+00 E= 3.315799D+00 MO Center= -1.4D-01, 6.8D-01, -3.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.595025 4 C dxz 184 -1.559836 7 N s 10 1.450552 1 C s 39 1.352541 2 O s 113 -1.187114 4 C dxz 11 0.960464 1 C px 72 0.942633 3 N s 43 -0.909157 2 O s 20 0.622498 1 C dxz 41 0.624718 2 O py Vector 159 Occ=0.000000D+00 E= 3.352955D+00 MO Center= -2.0D-01, 2.0D-01, -1.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.798207 1 C s 159 1.520533 6 N s 215 1.406287 9 H s 109 -1.295294 4 C dyz 99 1.195669 4 C py 69 1.174204 3 N px 184 -1.054905 7 N s 126 -1.007129 5 O s 22 0.991304 1 C dyz 68 -0.731168 3 N s Vector 160 Occ=0.000000D+00 E= 3.392426D+00 MO Center= -2.4D-01, 5.6D-01, -2.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.336561 4 C s 68 -4.313548 3 N s 155 -2.613536 6 N s 99 -2.509764 4 C py 43 -1.575694 2 O s 116 -1.434421 4 C dzz 39 1.391019 2 O s 11 -1.319123 1 C px 130 1.312931 5 O s 8 1.283560 1 C py Vector 161 Occ=0.000000D+00 E= 3.442874D+00 MO Center= -8.2D-02, 6.3D-02, -2.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.617383 6 N s 184 -5.271928 7 N s 126 -3.559627 5 O s 99 3.341200 4 C py 68 2.777161 3 N s 11 2.628149 1 C px 98 -2.621125 4 C px 156 -2.497575 6 N px 25 2.407982 1 C dxy 97 -2.273007 4 C s Vector 162 Occ=0.000000D+00 E= 3.462621D+00 MO Center= -2.2D-01, 3.4D-02, -5.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.540269 1 C s 184 -3.479251 7 N s 12 2.721934 1 C py 126 -1.939032 5 O s 11 1.792833 1 C px 99 1.433442 4 C py 225 -1.384256 10 H s 205 1.311208 8 H s 188 -1.262745 7 N s 115 -1.140158 4 C dyz Vector 163 Occ=0.000000D+00 E= 3.499215D+00 MO Center= -2.5D-01, -3.7D-01, -1.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.694095 1 C s 188 -1.692235 7 N s 112 -1.682714 4 C dxy 68 1.431214 3 N s 39 -1.298627 2 O s 22 -1.247329 1 C dyz 98 1.177829 4 C px 28 1.113869 1 C dyz 24 1.018129 1 C dxx 156 0.999987 6 N px Vector 164 Occ=0.000000D+00 E= 3.533894D+00 MO Center= 5.7D-02, 6.7D-01, -2.7D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.650684 3 N s 97 -3.204547 4 C s 70 2.383310 3 N py 184 2.291086 7 N s 94 2.215362 4 C px 69 2.068513 3 N px 225 1.984563 10 H s 39 1.931217 2 O s 98 1.880413 4 C px 112 -1.756069 4 C dxy Vector 165 Occ=0.000000D+00 E= 3.554856D+00 MO Center= -5.7D-02, -7.5D-02, -1.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.151579 1 C s 72 -4.117568 3 N s 68 -3.850817 3 N s 69 -3.610027 3 N px 215 -2.829997 9 H s 155 -2.692679 6 N s 159 2.645864 6 N s 112 2.237276 4 C dxy 99 -2.159976 4 C py 12 2.004295 1 C py Vector 166 Occ=0.000000D+00 E= 3.576853D+00 MO Center= -2.2D-01, 1.1D-01, -2.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.041946 1 C s 97 -3.816226 4 C s 68 -3.267756 3 N s 188 -2.664941 7 N s 70 2.632406 3 N py 155 2.639503 6 N s 12 2.530673 1 C py 159 1.956399 6 N s 25 -1.946452 1 C dxy 8 1.663672 1 C py Vector 167 Occ=0.000000D+00 E= 3.650510D+00 MO Center= 1.1D-01, -3.8D-01, -1.0D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.512799 2 O s 184 -2.847416 7 N s 10 -2.312505 1 C s 8 1.840752 1 C py 155 1.808254 6 N s 7 1.684882 1 C px 41 1.595246 2 O py 185 1.573275 7 N px 11 1.449021 1 C px 27 -1.379361 1 C dyy Vector 168 Occ=0.000000D+00 E= 3.672623D+00 MO Center= -1.2D-01, -2.8D-02, -2.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.822238 5 O s 184 4.639587 7 N s 188 3.582496 7 N s 155 -3.199288 6 N s 159 -3.158185 6 N s 10 -2.937832 1 C s 68 -2.773288 3 N s 39 -2.730795 2 O s 99 -2.522108 4 C py 7 -2.261298 1 C px Vector 169 Occ=0.000000D+00 E= 3.704692D+00 MO Center= 6.5D-01, 1.7D-01, 8.8D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.934843 7 N s 39 2.880347 2 O s 155 1.832694 6 N s 8 1.526885 1 C py 97 -1.467647 4 C s 159 1.390738 6 N s 156 -1.361458 6 N px 68 -1.294107 3 N s 185 1.269857 7 N px 25 -1.246769 1 C dxy Vector 170 Occ=0.000000D+00 E= 3.766767D+00 MO Center= -3.6D-01, -1.0D+00, 2.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.561405 4 C s 126 1.474109 5 O s 99 -1.351237 4 C py 10 1.229657 1 C s 155 -1.156273 6 N s 39 1.045461 2 O s 68 -0.974501 3 N s 156 0.877651 6 N px 95 -0.855194 4 C py 128 -0.842454 5 O py Vector 171 Occ=0.000000D+00 E= 3.771682D+00 MO Center= -7.3D-01, -1.2D+00, 2.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.374059 5 O s 97 2.213561 4 C s 155 -2.111291 6 N s 159 -2.060633 6 N s 184 1.883030 7 N s 99 -1.829341 4 C py 156 1.522696 6 N px 128 -1.067225 5 O py 93 -0.991417 4 C s 24 -0.968673 1 C dxx Vector 172 Occ=0.000000D+00 E= 3.882346D+00 MO Center= -3.5D-01, -1.3D-01, -1.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.718241 3 N s 99 4.041121 4 C py 126 -3.495328 5 O s 155 3.401101 6 N s 69 2.955119 3 N px 97 -2.455546 4 C s 72 2.417128 3 N s 10 -2.090113 1 C s 12 -2.040737 1 C py 39 -1.949796 2 O s Vector 173 Occ=0.000000D+00 E= 3.906292D+00 MO Center= 2.3D-01, 7.7D-01, -6.0D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.830974 4 C s 184 2.565651 7 N s 157 1.830356 6 N py 226 -1.785260 10 H s 112 -1.705998 4 C dxy 93 -1.690105 4 C s 111 -1.609228 4 C dxx 160 1.514117 6 N px 99 -1.442641 4 C py 188 1.431946 7 N s Vector 174 Occ=0.000000D+00 E= 3.944467D+00 MO Center= -6.3D-01, -2.0D+00, 4.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.130859 5 O s 155 -1.921277 6 N s 99 -1.843985 4 C py 68 -1.803941 3 N s 97 1.768727 4 C s 39 -1.480296 2 O s 159 -1.400815 6 N s 10 1.307194 1 C s 69 -1.117725 3 N px 188 1.118137 7 N s Vector 175 Occ=0.000000D+00 E= 3.958998D+00 MO Center= 1.0D+00, 3.0D-02, 3.8D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.754040 7 N s 159 -1.467077 6 N s 183 -1.094293 7 N pz 156 1.018559 6 N px 216 0.919271 9 H s 69 0.905006 3 N px 225 -0.895315 10 H s 188 0.889566 7 N s 179 0.862955 7 N pz 160 0.828120 6 N px Vector 176 Occ=0.000000D+00 E= 4.048400D+00 MO Center= -4.0D-02, 1.3D-01, -2.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.149041 3 N s 39 -2.168288 2 O s 25 1.737162 1 C dxy 216 1.513558 9 H s 12 -1.492455 1 C py 69 1.445081 3 N px 99 1.364339 4 C py 226 -1.285984 10 H s 73 1.273541 3 N px 126 -1.117278 5 O s Vector 177 Occ=0.000000D+00 E= 4.086630D+00 MO Center= -3.1D-01, -1.7D-01, 8.2D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.121569 1 C s 72 -1.539159 3 N s 69 -1.291029 3 N px 157 1.083361 6 N py 159 1.070737 6 N s 98 -1.050796 4 C px 67 -1.011251 3 N pz 70 -0.873498 3 N py 215 -0.877129 9 H s 39 -0.854722 2 O s Vector 178 Occ=0.000000D+00 E= 4.108886D+00 MO Center= 8.9D-01, 2.8D-01, 1.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 1.692244 6 N py 68 -1.352688 3 N s 25 1.172366 1 C dxy 10 1.127312 1 C s 155 -1.025580 6 N s 27 1.005043 1 C dyy 97 0.993900 4 C s 154 -0.969119 6 N pz 158 0.914698 6 N pz 226 -0.907610 10 H s Vector 179 Occ=0.000000D+00 E= 4.141635D+00 MO Center= -2.6D-01, 2.5D-01, -2.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.095535 3 N s 97 -2.741195 4 C s 159 2.484230 6 N s 72 2.340308 3 N s 99 2.214929 4 C py 155 2.219306 6 N s 126 -2.150183 5 O s 69 2.014410 3 N px 12 -1.994758 1 C py 98 -1.977402 4 C px Vector 180 Occ=0.000000D+00 E= 4.183676D+00 MO Center= -6.6D-01, -1.5D+00, 2.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 2.164582 3 N py 157 -1.540380 6 N py 206 1.481182 8 H s 184 -1.404051 7 N s 12 1.344403 1 C py 10 1.290776 1 C s 99 1.289919 4 C py 188 -1.279897 7 N s 155 1.161694 6 N s 25 -1.138313 1 C dxy Vector 181 Occ=0.000000D+00 E= 4.205221D+00 MO Center= 2.2D-01, 2.1D-01, -3.1D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.383138 6 N s 68 3.056771 3 N s 184 2.236529 7 N s 111 -2.054971 4 C dxx 93 -1.925803 4 C s 27 -1.873090 1 C dyy 101 1.836524 4 C s 156 -1.825704 6 N px 69 1.612930 3 N px 225 -1.593316 10 H s Vector 182 Occ=0.000000D+00 E= 4.272685D+00 MO Center= -5.9D-01, -2.6D-01, -1.9D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.160393 3 N s 99 2.880159 4 C py 155 2.842200 6 N s 114 -2.745621 4 C dyy 97 -2.235358 4 C s 156 -2.229284 6 N px 70 1.759818 3 N py 95 1.748700 4 C py 24 -1.517591 1 C dxx 83 1.491523 3 N dxy Vector 183 Occ=0.000000D+00 E= 4.310739D+00 MO Center= 5.9D-01, 4.0D-01, 2.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.920421 4 C s 68 -4.279406 3 N s 69 -3.138768 3 N px 156 2.941905 6 N px 10 2.372560 1 C s 155 -2.244624 6 N s 99 -2.030991 4 C py 114 2.004173 4 C dyy 184 -1.710250 7 N s 112 -1.696282 4 C dxy Vector 184 Occ=0.000000D+00 E= 4.876680D+00 MO Center= 3.3D-01, -1.5D-02, 2.6D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.943074 7 N s 11 -1.199079 1 C px 97 1.202464 4 C s 6 -1.168841 1 C s 185 -1.158403 7 N px 80 1.115996 3 N dyz 7 -1.089800 1 C px 24 -1.036867 1 C dxx 27 -0.959309 1 C dyy 181 -0.951731 7 N px Vector 185 Occ=0.000000D+00 E= 4.902832D+00 MO Center= 8.5D-01, -1.4D-01, 3.4D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.733109 7 N s 6 2.582271 1 C s 24 2.047065 1 C dxx 27 1.769749 1 C dyy 181 1.552724 7 N px 185 1.554444 7 N px 39 -1.390570 2 O s 198 -1.276360 7 N dxx 43 1.257926 2 O s 7 1.241124 1 C px Vector 186 Occ=0.000000D+00 E= 4.907480D+00 MO Center= 1.0D+00, -1.8D-01, 6.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.144435 6 N dxz 6 1.080884 1 C s 184 -1.050243 7 N s 194 1.045708 7 N dxz 196 1.028254 7 N dyz 97 -1.021607 4 C s 10 -0.975354 1 C s 24 0.913996 1 C dxx 171 -0.840427 6 N dxz 200 -0.759390 7 N dxz Vector 187 Occ=0.000000D+00 E= 4.951770D+00 MO Center= 4.2D-01, -4.3D-01, 1.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.722176 1 C s 6 -1.510997 1 C s 97 -1.507388 4 C s 184 -1.352126 7 N s 155 1.310266 6 N s 196 1.227655 7 N dyz 93 1.144350 4 C s 66 -1.100153 3 N py 83 -1.090807 3 N dxy 202 -0.990993 7 N dyz Vector 188 Occ=0.000000D+00 E= 4.967200D+00 MO Center= 5.4D-01, -3.2D-01, 1.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.698226 1 C s 97 -1.852091 4 C s 155 1.665085 6 N s 184 -1.512169 7 N s 6 -1.177388 1 C s 66 -1.011406 3 N py 194 1.015721 7 N dxz 93 0.992597 4 C s 83 -0.858357 3 N dxy 196 -0.859651 7 N dyz Vector 189 Occ=0.000000D+00 E= 5.013435D+00 MO Center= 1.4D-01, 3.7D-01, 1.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.471557 3 N s 97 -1.396565 4 C s 155 1.332909 6 N s 70 1.253417 3 N py 80 1.221391 3 N dyz 184 -1.198844 7 N s 167 -1.145082 6 N dyz 157 -1.118791 6 N py 86 -1.108386 3 N dyz 99 1.025236 4 C py Vector 190 Occ=0.000000D+00 E= 5.059200D+00 MO Center= -3.1D-01, 6.2D-02, -1.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.901006 7 N s 68 2.255870 3 N s 10 -1.687791 1 C s 69 1.409812 3 N px 78 1.241289 3 N dxz 84 -1.181673 3 N dxz 12 -1.041305 1 C py 157 0.909141 6 N py 70 -0.832545 3 N py 186 0.765534 7 N py Vector 191 Occ=0.000000D+00 E= 5.077334D+00 MO Center= 3.4D-01, 8.3D-02, 1.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.576797 7 N s 68 2.001284 3 N s 97 -1.678112 4 C s 10 -1.347416 1 C s 157 1.330201 6 N py 225 -1.047141 10 H s 126 0.963398 5 O s 186 0.931399 7 N py 171 -0.908290 6 N dxz 165 0.901615 6 N dxz Vector 192 Occ=0.000000D+00 E= 5.087817D+00 MO Center= 2.7D-01, 2.2D-01, 5.3D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.372301 7 N s 159 -1.996890 6 N s 157 -1.849619 6 N py 155 1.682793 6 N s 186 -1.564226 7 N py 184 -1.301655 7 N s 126 -1.254230 5 O s 97 1.222110 4 C s 201 -1.055212 7 N dyy 68 -0.961367 3 N s Vector 193 Occ=0.000000D+00 E= 5.112845D+00 MO Center= -3.9D-01, -1.0D+00, -7.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.589490 3 N s 97 -2.055684 4 C s 12 -1.402350 1 C py 184 1.379956 7 N s 10 -1.343716 1 C s 185 -1.125845 7 N px 24 -1.050321 1 C dxx 64 -1.014494 3 N s 87 -0.998210 3 N dzz 6 -0.949511 1 C s Vector 194 Occ=0.000000D+00 E= 5.117479D+00 MO Center= -1.6D-01, 4.3D-01, -5.6D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.149960 9 H s 184 -1.923096 7 N s 155 -1.858381 6 N s 10 1.787865 1 C s 68 1.659535 3 N s 69 1.604124 3 N px 65 1.401991 3 N px 159 1.127658 6 N s 84 -1.120163 3 N dxz 188 -1.123170 7 N s Vector 195 Occ=0.000000D+00 E= 5.139986D+00 MO Center= 5.8D-01, 1.9D-01, 3.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.595783 6 N s 170 -2.127701 6 N dxy 157 1.707539 6 N py 126 1.491187 5 O s 93 -1.476460 4 C s 14 -1.459142 1 C s 98 -1.384601 4 C px 156 -1.345387 6 N px 68 -1.293837 3 N s 101 1.274496 4 C s Vector 196 Occ=0.000000D+00 E= 5.206735D+00 MO Center= -3.6D-01, 2.1D+00, -4.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.502631 5 O pz 121 -1.214804 5 O pz 129 -0.881409 5 O pz 10 0.771413 1 C s 101 0.557673 4 C s 84 -0.530213 3 N dxz 97 0.522677 4 C s 133 0.507166 5 O pz 43 -0.476021 2 O s 104 -0.470910 4 C pz Vector 197 Occ=0.000000D+00 E= 5.231961D+00 MO Center= -3.0D-01, 1.7D-01, 2.6D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.686319 7 N s 83 -2.766587 3 N dxy 99 -2.205688 4 C py 126 1.873437 5 O s 170 -1.680716 6 N dxy 77 1.587339 3 N dxy 12 -1.422520 1 C py 157 1.319516 6 N py 199 -1.273828 7 N dxy 155 -1.210051 6 N s Vector 198 Occ=0.000000D+00 E= 5.276072D+00 MO Center= 8.3D-01, -8.7D-02, 4.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.640613 7 N s 155 5.542066 6 N s 159 -2.649132 6 N s 186 -2.392415 7 N py 39 2.155400 2 O s 12 2.105815 1 C py 199 1.751873 7 N dxy 188 1.695561 7 N s 11 1.348226 1 C px 190 1.338826 7 N py Vector 199 Occ=0.000000D+00 E= 5.300275D+00 MO Center= 9.4D-01, 1.4D-01, 5.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.065651 6 N s 184 -2.790338 7 N s 99 2.025395 4 C py 186 -1.691242 7 N py 101 1.390398 4 C s 156 -1.372348 6 N px 188 1.267609 7 N s 130 -1.244000 5 O s 126 -1.118015 5 O s 157 -1.102700 6 N py Vector 200 Occ=0.000000D+00 E= 5.367098D+00 MO Center= -4.5D-01, -7.8D-01, -6.6D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.701835 7 N s 188 2.795441 7 N s 159 -2.730992 6 N s 101 2.446042 4 C s 97 2.358316 4 C s 11 -2.302121 1 C px 14 -1.921927 1 C s 185 -1.750752 7 N px 93 -1.646964 4 C s 83 1.370349 3 N dxy Vector 201 Occ=0.000000D+00 E= 5.386783D+00 MO Center= -2.9D-01, 1.1D+00, -3.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.227827 7 N s 10 2.047653 1 C s 159 1.704287 6 N s 6 -1.227580 1 C s 14 1.232210 1 C s 70 -1.194492 3 N py 98 -1.133745 4 C px 11 1.086813 1 C px 24 -1.080856 1 C dxx 123 -1.061799 5 O px Vector 202 Occ=0.000000D+00 E= 5.600748D+00 MO Center= 7.9D-01, -4.5D-01, 3.3D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.945443 7 N s 159 3.630264 6 N s 188 -3.421325 7 N s 155 -3.168628 6 N s 97 -2.514909 4 C s 25 2.425184 1 C dxy 101 -2.419552 4 C s 180 -1.840172 7 N s 14 1.679037 1 C s 225 1.521356 10 H s Vector 203 Occ=0.000000D+00 E= 5.717381D+00 MO Center= 9.6D-02, 1.9D-01, 1.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 -2.430872 9 H s 159 2.392329 6 N s 72 -2.156187 3 N s 112 2.121979 4 C dxy 225 1.902002 10 H s 152 -1.793378 6 N px 184 -1.777551 7 N s 65 -1.599192 3 N px 10 1.470885 1 C s 68 1.439356 3 N s Vector 204 Occ=0.000000D+00 E= 5.796471D+00 MO Center= 1.3D-01, 1.5D-01, 2.7D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.434470 7 N s 112 -1.595980 4 C dxy 98 1.557886 4 C px 114 -1.547063 4 C dyy 159 -1.462686 6 N s 25 -1.435588 1 C dxy 170 1.425163 6 N dxy 126 1.398221 5 O s 156 1.398776 6 N px 83 1.283610 3 N dxy Vector 205 Occ=0.000000D+00 E= 5.833440D+00 MO Center= -3.4D-01, -9.3D-01, 7.0D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.132912 7 N s 25 -1.775574 1 C dxy 112 -1.409037 4 C dxy 38 1.322481 2 O pz 11 -1.265507 1 C px 205 -1.033829 8 H s 70 0.986268 3 N py 152 0.963630 6 N px 12 -0.954355 1 C py 58 0.936267 2 O dzz Vector 206 Occ=0.000000D+00 E= 5.943935D+00 MO Center= 9.2D-03, -6.8D-01, 1.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.240045 6 N s 27 -1.784785 1 C dyy 112 1.683322 4 C dxy 7 1.673606 1 C px 184 -1.619643 7 N s 11 1.439294 1 C px 181 1.285550 7 N px 170 1.277304 6 N dxy 169 1.210257 6 N dxx 188 -1.212121 7 N s Vector 207 Occ=0.000000D+00 E= 5.980886D+00 MO Center= 6.4D-02, 3.5D-01, 2.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.059482 3 N s 225 2.956585 10 H s 215 -2.663519 9 H s 155 -2.124996 6 N s 170 -1.913260 6 N dxy 82 1.804529 3 N dxx 156 -1.755872 6 N px 159 1.489488 6 N s 226 1.484691 10 H s 160 -1.414328 6 N px Vector 208 Occ=0.000000D+00 E= 6.196076D+00 MO Center= -3.9D-01, -1.6D+00, -9.6D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.874398 3 N s 37 1.810000 2 O py 27 -1.789077 1 C dyy 155 1.794566 6 N s 25 -1.654227 1 C dxy 8 1.444874 1 C py 7 1.108821 1 C px 33 -1.039754 2 O py 10 -1.007407 1 C s 170 0.998839 6 N dxy Vector 209 Occ=0.000000D+00 E= 6.588786D+00 MO Center= -3.3D-01, 1.8D+00, -4.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.445944 4 C dyy 95 2.852427 4 C py 124 2.393050 5 O py 93 2.150879 4 C s 112 -1.912188 4 C dxy 143 -1.693517 5 O dyy 126 -1.667058 5 O s 155 -1.576906 6 N s 128 1.463971 5 O py 159 1.373514 6 N s Vector 210 Occ=0.000000D+00 E= 6.841858D+00 MO Center= -4.4D-01, 2.1D+00, -6.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.817246 5 O dxz 142 -0.947730 5 O dxz 138 0.484480 5 O dyz 113 0.472883 4 C dxz 49 0.469494 2 O dxz 55 -0.275768 2 O dxz 144 -0.252101 5 O dyz 51 -0.235915 2 O dyz 71 0.171606 3 N pz 86 0.172277 3 N dyz Vector 211 Occ=0.000000D+00 E= 6.874798D+00 MO Center= -6.6D-01, -1.9D+00, -1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.783007 2 O dxz 55 -1.087469 2 O dxz 51 -0.694185 2 O dyz 136 -0.515726 5 O dxz 26 0.428725 1 C dxz 57 0.422117 2 O dyz 25 -0.404698 1 C dxy 70 0.391000 3 N py 11 -0.336000 1 C px 99 0.289321 4 C py Vector 212 Occ=0.000000D+00 E= 6.906499D+00 MO Center= -4.2D-01, 2.3D+00, -5.8D-02, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.302831 4 C dyy 112 -1.036707 4 C dxy 126 -0.957061 5 O s 134 -0.925763 5 O dxx 139 0.901442 5 O dzz 95 0.817646 4 C py 159 0.785542 6 N s 188 -0.699172 7 N s 93 0.648442 4 C s 99 0.648088 4 C py Vector 213 Occ=0.000000D+00 E= 7.024170D+00 MO Center= -6.6D-01, -1.9D+00, -1.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.360517 2 O s 51 -1.316320 2 O dyz 57 0.973495 2 O dyz 42 0.927706 2 O pz 205 -0.852405 8 H s 52 -0.714864 2 O dzz 25 -0.704051 1 C dxy 27 -0.701990 1 C dyy 49 -0.592818 2 O dxz 47 0.545918 2 O dxx Vector 214 Occ=0.000000D+00 E= 7.088962D+00 MO Center= -4.4D-01, 2.1D+00, -6.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.894449 5 O dyz 144 -1.415527 5 O dyz 115 -0.997500 4 C dyz 129 0.533710 5 O pz 39 -0.473607 2 O s 136 -0.467294 5 O dxz 25 0.420837 1 C dxy 142 0.350704 5 O dxz 184 0.334314 7 N s 51 0.320642 2 O dyz Vector 215 Occ=0.000000D+00 E= 7.150694D+00 MO Center= -6.7D-01, -2.1D+00, -1.7D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.594935 7 N s 48 -1.525720 2 O dxy 25 1.424527 1 C dxy 54 1.335338 2 O dxy 27 -1.035610 1 C dyy 180 -0.861509 7 N s 24 0.835290 1 C dxx 126 0.795390 5 O s 40 0.768352 2 O px 50 0.689311 2 O dyy Vector 216 Occ=0.000000D+00 E= 7.243497D+00 MO Center= -6.3D-01, -1.5D+00, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.019566 2 O s 27 -1.489023 1 C dyy 205 -1.423497 8 H s 6 -1.391134 1 C s 126 1.377737 5 O s 12 1.314750 1 C py 41 1.245322 2 O py 25 -1.057992 1 C dxy 159 -1.038423 6 N s 48 -1.027723 2 O dxy Vector 217 Occ=0.000000D+00 E= 7.305500D+00 MO Center= -4.2D-01, 2.3D+00, -5.8D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.561350 4 C dxy 135 -1.761707 5 O dxy 141 1.675359 5 O dxy 127 -1.007819 5 O px 184 -0.909986 7 N s 111 -0.668358 4 C dxx 159 0.667452 6 N s 39 -0.637235 2 O s 64 -0.636035 3 N s 151 0.634056 6 N s Vector 218 Occ=0.000000D+00 E= 7.347991D+00 MO Center= -4.7D-01, 1.4D+00, -7.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.579978 5 O s 39 -3.182862 2 O s 99 -3.084052 4 C py 128 -2.834394 5 O py 114 -2.808853 4 C dyy 184 2.418449 7 N s 159 -2.161496 6 N s 12 -1.941898 1 C py 111 -1.821044 4 C dxx 93 -1.739531 4 C s Vector 219 Occ=0.000000D+00 E= 7.443800D+00 MO Center= -6.7D-01, -2.0D+00, -1.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.061531 2 O s 126 -2.592424 5 O s 41 2.471684 2 O py 12 2.119890 1 C py 27 -1.554678 1 C dyy 6 -1.527703 1 C s 14 1.528249 1 C s 101 -1.370014 4 C s 99 1.301115 4 C py 205 1.304729 8 H s Vector 220 Occ=0.000000D+00 E= 8.784085D+00 MO Center= -1.6D-01, -8.0D-01, -3.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.884251 1 C s 6 5.497789 1 C s 97 3.486328 4 C s 18 -3.073310 1 C dxx 23 -3.076660 1 C dzz 21 -3.042475 1 C dyy 24 -3.006282 1 C dxx 27 -2.984704 1 C dyy 29 -2.877633 1 C dzz 188 -1.973201 7 N s Vector 221 Occ=0.000000D+00 E= 8.868099D+00 MO Center= -1.3D-01, 1.1D+00, -1.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.873625 4 C s 93 5.447372 4 C s 159 -3.772189 6 N s 114 -3.202123 4 C dyy 188 3.200245 7 N s 108 -3.046004 4 C dyy 110 -3.011037 4 C dzz 105 -2.981804 4 C dxx 116 -2.822416 4 C dzz 111 -2.782556 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.272733D+01 MO Center= 1.1D+00, -1.7D-01, 5.6D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.055547 7 N s 155 -5.947266 6 N s 188 -5.115319 7 N s 180 4.910014 7 N s 159 4.472339 6 N s 151 -3.863800 6 N s 14 2.840569 1 C s 101 -2.585864 4 C s 197 -2.499762 7 N dzz 192 -2.487015 7 N dxx Vector 223 Occ=0.000000D+00 E= 1.279863D+01 MO Center= -8.9D-01, 1.1D-01, -2.3D-02, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.328031 3 N s 64 6.441828 3 N s 81 -3.237160 3 N dzz 79 -3.199304 3 N dyy 76 -3.172916 3 N dxx 82 -2.950807 3 N dxx 85 -2.868344 3 N dyy 87 -2.763647 3 N dzz 72 -2.026309 3 N s 60 -1.865921 3 N s Vector 224 Occ=0.000000D+00 E= 1.286773D+01 MO Center= 1.0D+00, 6.6D-02, 6.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.199731 6 N s 155 4.929433 6 N s 180 4.607972 7 N s 184 3.943787 7 N s 166 -2.507387 6 N dyy 168 -2.464686 6 N dzz 163 -2.424678 6 N dxx 195 -2.137700 7 N dyy 172 -2.121404 6 N dyy 197 -2.062875 7 N dzz Vector 225 Occ=0.000000D+00 E= 1.768300D+01 MO Center= -6.4D-01, -1.4D+00, -1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 6.982724 2 O s 39 5.868629 2 O s 122 3.286900 5 O s 47 -3.030260 2 O dxx 50 -3.023760 2 O dyy 52 -3.010511 2 O dzz 126 2.714532 5 O s 43 -2.542779 2 O s 56 -2.540668 2 O dyy 53 -2.526015 2 O dxx Vector 226 Occ=0.000000D+00 E= 1.777783D+01 MO Center= -4.7D-01, 1.6D+00, -8.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.670733 5 O s 122 6.742258 5 O s 39 -3.522309 2 O s 35 -3.131600 2 O s 137 -3.034833 5 O dyy 134 -3.014701 5 O dxx 139 -3.020683 5 O dzz 99 -2.691044 4 C py 140 -2.684662 5 O dxx 145 -2.677461 5 O dzz Vector 227 Occ=0.000000D+00 E= 3.575759D+01 MO Center= -1.2D-01, 7.8D-01, -1.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.026610 4 C s 93 4.670446 4 C s 159 -4.561101 6 N s 10 -4.300732 1 C s 89 -4.118574 4 C s 188 4.080458 7 N s 111 -3.064751 4 C dxx 114 -3.059592 4 C dyy 116 -3.018337 4 C dzz 110 -2.598526 4 C dzz Vector 228 Occ=0.000000D+00 E= 3.581147D+01 MO Center= -1.5D-01, -5.6D-01, -3.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.607333 1 C s 97 6.099381 4 C s 6 4.754328 1 C s 2 -4.127324 1 C s 29 -3.063106 1 C dzz 27 -2.920474 1 C dyy 24 -2.845048 1 C dxx 23 -2.602255 1 C dzz 18 -2.504249 1 C dxx 21 -2.484844 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.025865D+01 MO Center= 8.3D-01, -2.9D-01, 4.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.851500 7 N s 180 4.217789 7 N s 188 -3.591284 7 N s 176 -3.499653 7 N s 155 3.111461 6 N s 68 2.823129 3 N s 151 2.797747 6 N s 147 -2.210273 6 N s 201 -2.175746 7 N dyy 203 -2.114812 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.114002D+01 MO Center= 1.8D-01, -8.3D-02, 2.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -6.434096 7 N s 68 6.088499 3 N s 155 4.917493 6 N s 188 4.825586 7 N s 159 -3.529927 6 N s 64 3.229470 3 N s 60 -3.011932 3 N s 180 -2.898394 7 N s 101 2.655867 4 C s 176 2.654332 7 N s Vector 231 Occ=0.000000D+00 E= 5.126757D+01 MO Center= 2.3D-01, 3.8D-01, 3.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.629976 6 N s 68 -5.031868 3 N s 159 -4.819503 6 N s 151 3.495437 6 N s 147 -3.341613 6 N s 64 -3.223667 3 N s 188 3.110385 7 N s 60 2.945630 3 N s 169 -2.561582 6 N dxx 184 -2.436972 7 N s Vector 232 Occ=0.000000D+00 E= 6.705225D+01 MO Center= -5.2D-01, 7.8D-01, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.971592 5 O s 122 4.118287 5 O s 118 -3.498962 5 O s 39 3.392875 2 O s 35 3.158522 2 O s 31 -2.569161 2 O s 117 2.190071 5 O s 140 -2.062285 5 O dxx 145 -2.061723 5 O dzz 143 -2.002242 5 O dyy Vector 233 Occ=0.000000D+00 E= 6.742555D+01 MO Center= -6.0D-01, -6.3D-01, -1.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.913697 2 O s 126 -5.443708 5 O s 35 4.149134 2 O s 31 -3.528499 2 O s 122 -2.883307 5 O s 184 -2.737666 7 N s 118 2.583400 5 O s 43 -2.501691 2 O s 30 2.196599 2 O s 99 2.199734 4 C py center of mass -------------- x = -0.08411684 y = 0.07346132 z = -0.05092243 moments of inertia (a.u.) ------------------ 808.520610919421 -36.098780936170 -16.510528991015 -36.098780936170 237.823892028054 -10.554015625080 -16.510528991015 -10.554015625080 1037.973029846626 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.364359 2.298719 2.298719 -4.961797 1 0 1 0 -1.074042 -1.741433 -1.741433 2.408825 1 0 0 1 0.435086 1.283840 1.283840 -2.132594 2 2 0 0 -25.039500 -78.498742 -78.498742 131.957985 2 1 1 0 5.564297 -9.733400 -9.733400 25.031097 2 1 0 1 -0.384471 -4.540348 -4.540348 8.696224 2 0 2 0 -35.366045 -226.310574 -226.310574 417.255104 2 0 1 1 -3.048446 -2.493514 -2.493514 1.938582 2 0 0 2 -28.985732 -16.095326 -16.095326 3.204920 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.307332 -1.918328 -0.078153 0.001116 -0.002958 0.000266 2 O -1.286613 -4.245530 -0.331675 0.002100 -0.001398 0.000303 3 N -1.805278 0.205275 -0.059856 0.001247 0.000370 0.002874 4 C -0.223514 2.330318 -0.023054 0.004625 -0.000736 0.000780 5 O -0.802779 4.537951 -0.109721 -0.001610 0.003912 -0.000374 6 N 2.097488 1.210990 0.145594 -0.005676 -0.001807 -0.001449 7 N 2.044592 -1.384401 0.073834 -0.002192 0.002998 0.000004 8 H -1.543196 -5.013596 1.293227 -0.001225 0.000766 -0.000975 9 H -3.641502 0.275129 -0.536028 0.000741 -0.000153 -0.001180 10 H 3.765503 2.112934 0.131616 0.000875 -0.000993 -0.000249 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 15.24 | ---------------------------------------- | WALL | 0.01 | 15.27 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 7 -392.70148831 -5.1D-04 0.00420 0.00112 0.11178 0.43187 780.7 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.34281 0.00031 2 Stretch 1 3 1.37524 0.00057 3 Stretch 1 7 1.27878 -0.00280 4 Stretch 2 8 0.96072 -0.00102 5 Stretch 3 4 1.40198 0.00068 6 Stretch 3 9 1.00451 -0.00043 7 Stretch 4 5 1.20865 0.00420 8 Stretch 4 6 1.36651 -0.00262 9 Stretch 6 7 1.37423 -0.00104 10 Stretch 6 10 1.00348 0.00030 11 Bend 1 2 8 110.67777 0.00023 12 Bend 1 3 4 108.14330 0.00002 13 Bend 1 3 9 125.86420 -0.00012 14 Bend 1 7 6 104.02690 0.00150 15 Bend 2 1 3 121.84812 0.00122 16 Bend 2 1 7 125.76843 0.00030 17 Bend 3 1 7 112.33324 -0.00153 18 Bend 3 4 5 128.55950 0.00044 19 Bend 3 4 6 100.94405 -0.00157 20 Bend 4 3 9 123.46970 -0.00003 21 Bend 4 6 7 114.39912 0.00159 22 Bend 4 6 10 125.72899 -0.00014 23 Bend 5 4 6 130.49593 0.00113 24 Bend 7 6 10 119.54222 -0.00144 25 Torsion 1 3 4 5 176.41920 -0.00021 26 Torsion 1 3 4 6 -3.82389 0.00003 27 Torsion 1 7 6 4 -1.51270 0.00022 28 Torsion 1 7 6 10 -175.29466 0.00012 29 Torsion 2 1 3 4 -174.20299 0.00036 30 Torsion 2 1 3 9 -11.83616 -0.00009 31 Torsion 2 1 7 6 176.26068 -0.00047 32 Torsion 3 1 2 8 -95.16970 0.00048 33 Torsion 3 1 7 6 -1.18754 -0.00027 34 Torsion 3 4 6 7 3.35802 -0.00016 35 Torsion 3 4 6 10 176.69219 -0.00014 36 Torsion 4 3 1 7 3.35965 0.00015 37 Torsion 5 4 3 9 13.53417 0.00024 38 Torsion 5 4 6 7 -176.89195 0.00009 39 Torsion 5 4 6 10 -3.55777 0.00011 40 Torsion 6 4 3 9 -166.70892 0.00048 41 Torsion 7 1 2 8 87.60917 0.00077 42 Torsion 7 1 3 9 165.72648 -0.00030 Limiting step in negative mode 1 eval=-5.2D-02 grad= 4.8D-03 step=-9.0D-02 Restricting large step in mode 2 eval= 1.0D-04 step=-3.4D+00 new=-3.0D-01 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 782.0 Time prior to 1st pass: 782.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.6996158213 -6.95D+02 5.90D-04 1.39D-02 788.9 d= 0,ls=0.0,diis 2 -392.7014437482 -1.83D-03 1.22D-04 5.41D-04 796.1 d= 0,ls=0.0,diis 3 -392.7014985247 -5.48D-05 5.52D-05 4.23D-04 803.0 d= 0,ls=0.0,diis 4 -392.7015367462 -3.82D-05 1.93D-05 3.88D-05 810.0 d= 0,ls=0.0,diis 5 -392.7015412484 -4.50D-06 6.40D-06 4.86D-06 816.9 d= 0,ls=0.0,diis 6 -392.7015417818 -5.33D-07 2.82D-06 4.03D-07 823.8 Total DFT energy = -392.701541781801 One electron energy = -1133.533366082024 Coulomb energy = 488.458855250955 Exchange-Corr. energy = -49.814733445842 Nuclear repulsion energy = 302.187702495110 Numeric. integr. density = 51.999998051898 Total iterative time = 41.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.969424D+01 MO Center= -7.2D-01, -2.2D+00, -1.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553978 2 O s 31 0.464431 2 O s 39 0.025138 2 O s Vector 2 Occ=2.000000D+00 E=-1.960457D+01 MO Center= -4.2D-01, 2.4D+00, -6.0D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553960 5 O s 118 0.464536 5 O s 126 0.029756 5 O s Vector 3 Occ=2.000000D+00 E=-1.482586D+01 MO Center= 1.1D+00, 6.4D-01, 8.3D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560354 6 N s 147 0.458810 6 N s 155 0.038707 6 N s Vector 4 Occ=2.000000D+00 E=-1.481969D+01 MO Center= -9.6D-01, 1.1D-01, -3.8D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560343 3 N s 60 0.458806 3 N s 68 0.037217 3 N s Vector 5 Occ=2.000000D+00 E=-1.479854D+01 MO Center= 1.1D+00, -7.4D-01, 4.6D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560363 7 N s 176 0.458787 7 N s 184 0.041341 7 N s 188 -0.030192 7 N s Vector 6 Occ=2.000000D+00 E=-1.069133D+01 MO Center= -1.2D-01, 1.2D+00, -2.1D-02, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566261 4 C s 89 0.453127 4 C s 97 0.067683 4 C s 93 0.026860 4 C s Vector 7 Occ=2.000000D+00 E=-1.069106D+01 MO Center= -1.8D-01, -1.0D+00, -3.5D-02, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566276 1 C s 2 0.453069 1 C s 10 0.067468 1 C s 6 0.027923 1 C s Vector 8 Occ=2.000000D+00 E=-1.249617D+00 MO Center= -2.5D-01, -9.6D-01, -2.2D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.348832 2 O s 39 0.213554 2 O s 6 0.210413 1 C s 64 0.182663 3 N s 151 0.166862 6 N s 180 0.166164 7 N s 93 0.128869 4 C s 31 -0.119334 2 O s 122 0.095231 5 O s 10 0.089898 1 C s Vector 9 Occ=2.000000D+00 E=-1.207445D+00 MO Center= -2.4D-01, -1.2D-01, -1.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.330176 2 O s 39 0.240125 2 O s 122 -0.240363 5 O s 93 -0.197609 4 C s 151 -0.192756 6 N s 126 -0.181292 5 O s 64 -0.120887 3 N s 31 -0.113300 2 O s 180 -0.091686 7 N s 89 0.085250 4 C s Vector 10 Occ=2.000000D+00 E=-1.152245D+00 MO Center= -5.4D-03, 1.0D+00, -1.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.379341 5 O s 126 0.251598 5 O s 180 -0.206615 7 N s 151 -0.182044 6 N s 35 0.147811 2 O s 118 -0.130595 5 O s 95 0.111300 4 C py 93 0.101928 4 C s 91 0.095027 4 C py 39 0.090588 2 O s Vector 11 Occ=2.000000D+00 E=-1.048783D+00 MO Center= -2.9D-01, 1.1D-01, -3.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.421624 3 N s 151 -0.232911 6 N s 68 0.177625 3 N s 180 -0.172085 7 N s 60 -0.144855 3 N s 155 -0.122792 6 N s 59 -0.093291 3 N s 184 -0.087022 7 N s 147 0.081985 6 N s 6 0.076366 1 C s Vector 12 Occ=2.000000D+00 E=-9.381144D-01 MO Center= 5.9D-01, 1.3D-03, 2.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.300089 6 N s 180 -0.299393 7 N s 6 -0.219566 1 C s 155 0.147392 6 N s 93 0.135959 4 C s 122 -0.135068 5 O s 184 -0.126147 7 N s 35 0.101404 2 O s 147 -0.101125 6 N s 176 0.100322 7 N s Vector 13 Occ=2.000000D+00 E=-7.682146D-01 MO Center= 3.9D-02, 1.6D-01, -8.3D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.259219 4 C s 152 -0.185464 6 N px 65 0.144196 3 N px 225 -0.141455 10 H s 148 -0.127502 6 N px 215 -0.124393 9 H s 66 0.122215 3 N py 151 -0.109210 6 N s 95 -0.107632 4 C py 155 -0.105522 6 N s Vector 14 Occ=2.000000D+00 E=-7.524842D-01 MO Center= -3.2D-01, -6.3D-01, -1.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.279671 1 C s 180 -0.181064 7 N s 37 0.173687 2 O py 66 -0.129119 3 N py 153 0.129395 6 N py 94 0.125952 4 C px 33 0.117323 2 O py 68 -0.104992 3 N s 41 0.102940 2 O py 65 0.103121 3 N px Vector 15 Occ=2.000000D+00 E=-6.755926D-01 MO Center= -5.0D-01, -6.1D-01, -3.6D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.197348 1 C py 66 -0.197585 3 N py 93 -0.159694 4 C s 62 -0.130857 3 N py 4 0.129941 1 C py 126 0.119764 5 O s 37 -0.119086 2 O py 36 -0.116861 2 O px 122 0.115581 5 O s 65 0.111983 3 N px Vector 16 Occ=2.000000D+00 E=-6.301513D-01 MO Center= 1.2D-01, -5.9D-01, 9.0D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.194399 6 N py 38 0.164885 2 O pz 182 -0.160514 7 N py 149 0.127837 6 N py 39 -0.121775 2 O s 205 0.120217 8 H s 7 0.118087 1 C px 34 0.112584 2 O pz 181 -0.112291 7 N px 42 0.109912 2 O pz Vector 17 Occ=2.000000D+00 E=-6.017861D-01 MO Center= -4.4D-02, 4.3D-01, -1.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.203706 6 N px 94 -0.187850 4 C px 65 0.178767 3 N px 215 -0.164159 9 H s 148 0.136320 6 N px 225 0.135871 10 H s 90 -0.125270 4 C px 61 0.119017 3 N px 156 0.118310 6 N px 67 0.104824 3 N pz Vector 18 Occ=2.000000D+00 E=-5.847368D-01 MO Center= 1.9D-01, -1.2D-02, -7.8D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.138552 4 C pz 37 0.133491 2 O py 152 -0.133603 6 N px 225 -0.133900 10 H s 154 0.129273 6 N pz 67 0.123380 3 N pz 183 0.116999 7 N pz 9 0.113442 1 C pz 65 -0.111144 3 N px 8 -0.109953 1 C py Vector 19 Occ=2.000000D+00 E=-5.355752D-01 MO Center= -3.2D-01, 2.6D-01, -8.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.203870 2 O pz 126 -0.203108 5 O s 124 -0.196211 5 O py 39 -0.163044 2 O s 42 0.155203 2 O pz 122 -0.154685 5 O s 93 0.146446 4 C s 34 0.138895 2 O pz 120 -0.138849 5 O py 96 -0.129410 4 C pz Vector 20 Occ=2.000000D+00 E=-5.299699D-01 MO Center= -4.6D-01, 8.0D-01, -1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 0.240576 5 O py 126 0.238393 5 O s 122 0.192243 5 O s 95 -0.179484 4 C py 120 0.170901 5 O py 38 0.157463 2 O pz 128 0.155293 5 O py 39 -0.133290 2 O s 42 0.117283 2 O pz 93 -0.117242 4 C s Vector 21 Occ=2.000000D+00 E=-4.518561D-01 MO Center= -5.0D-01, -1.4D+00, -1.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.362530 2 O px 40 0.326927 2 O px 32 0.244316 2 O px 37 -0.117963 2 O py 41 -0.115147 2 O py 125 0.101836 5 O pz 97 0.095161 4 C s 182 0.093398 7 N py 180 -0.087006 7 N s 129 0.085612 5 O pz Vector 22 Occ=2.000000D+00 E=-4.410662D-01 MO Center= 7.9D-02, 3.4D-01, -4.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.241329 5 O pz 129 0.204095 5 O pz 183 -0.202088 7 N pz 187 -0.164612 7 N pz 121 0.161406 5 O pz 96 0.151051 4 C pz 179 -0.130684 7 N pz 36 -0.124831 2 O px 154 -0.120646 6 N pz 40 -0.111805 2 O px Vector 23 Occ=2.000000D+00 E=-4.261120D-01 MO Center= 7.5D-01, -1.5D-01, 2.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.262601 7 N px 180 0.239055 7 N s 185 0.218640 7 N px 184 0.217340 7 N s 177 0.184333 7 N px 123 0.158032 5 O px 182 -0.143745 7 N py 6 -0.138575 1 C s 127 0.134821 5 O px 151 -0.122733 6 N s Vector 24 Occ=2.000000D+00 E=-4.046766D-01 MO Center= -1.9D-01, 1.2D-01, 2.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.311838 3 N pz 71 0.279755 3 N pz 154 -0.231930 6 N pz 158 -0.209213 6 N pz 63 0.201151 3 N pz 150 -0.148853 6 N pz 9 0.111337 1 C pz 69 -0.088881 3 N px 38 -0.082185 2 O pz 183 -0.081580 7 N pz Vector 25 Occ=2.000000D+00 E=-3.569570D-01 MO Center= -1.2D-01, 1.5D+00, -3.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.351843 5 O px 127 0.320004 5 O px 119 0.238528 5 O px 184 -0.165420 7 N s 66 0.139358 3 N py 112 0.138265 4 C dxy 159 -0.123659 6 N s 181 -0.108865 7 N px 182 0.106345 7 N py 152 0.098932 6 N px Vector 26 Occ=2.000000D+00 E=-2.959222D-01 MO Center= 3.0D-01, 3.9D-01, 1.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 -0.242062 6 N pz 154 -0.234210 6 N pz 125 0.224851 5 O pz 183 0.217459 7 N pz 187 0.211667 7 N pz 129 0.207799 5 O pz 9 0.182993 1 C pz 13 0.170043 1 C pz 150 -0.152766 6 N pz 121 0.150876 5 O pz Vector 27 Occ=0.000000D+00 E=-1.772420D-02 MO Center= -1.3D+00, -2.2D+00, 9.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 -1.555826 8 H s 188 1.543307 7 N s 101 1.261798 4 C s 16 -1.163003 1 C py 14 -1.002226 1 C s 217 -0.879881 9 H s 72 0.810281 3 N s 103 -0.452527 4 C py 159 -0.370005 6 N s 161 0.313846 6 N py Vector 28 Occ=0.000000D+00 E= 5.376535D-03 MO Center= 4.3D-01, 2.5D-01, -5.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.650955 10 H s 217 1.305605 9 H s 207 -1.191769 8 H s 188 -1.001493 7 N s 160 -0.796482 6 N px 72 -0.663793 3 N s 226 0.579556 10 H s 16 -0.569610 1 C py 161 -0.557338 6 N py 14 0.532935 1 C s Vector 29 Occ=0.000000D+00 E= 1.169528D-02 MO Center= -9.0D-02, 3.8D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.299711 9 H s 227 -1.998333 10 H s 188 1.685853 7 N s 73 1.484280 3 N px 14 -1.473207 1 C s 160 1.374685 6 N px 159 -0.890084 6 N s 216 0.756577 9 H s 226 -0.702615 10 H s 102 0.693522 4 C px Vector 30 Occ=0.000000D+00 E= 4.004422D-02 MO Center= -3.1D-01, -6.0D-01, 3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.710812 1 C s 16 2.653396 1 C py 72 -1.858766 3 N s 159 1.563269 6 N s 17 1.413214 1 C pz 97 1.277894 4 C s 188 -1.135158 7 N s 103 1.082928 4 C py 73 -0.986940 3 N px 190 -0.920144 7 N py Vector 31 Occ=0.000000D+00 E= 4.828953D-02 MO Center= 8.7D-02, -5.8D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.870836 1 C s 101 4.778091 4 C s 72 -2.825818 3 N s 188 -2.827967 7 N s 159 -1.988190 6 N s 10 1.802497 1 C s 207 -1.417936 8 H s 227 -1.371886 10 H s 97 1.289372 4 C s 15 1.278759 1 C px Vector 32 Occ=0.000000D+00 E= 5.261268D-02 MO Center= 1.2D-01, -2.5D-01, -2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.234218 4 C s 130 -1.121509 5 O s 16 0.876018 1 C py 14 0.799557 1 C s 206 0.722796 8 H s 103 0.701455 4 C py 97 0.638607 4 C s 17 -0.598238 1 C pz 227 -0.585396 10 H s 191 0.571675 7 N pz Vector 33 Occ=0.000000D+00 E= 6.113892D-02 MO Center= 5.0D-01, 1.1D-01, -3.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.124468 1 C px 188 -3.062877 7 N s 16 -2.094668 1 C py 103 -1.850439 4 C py 130 1.812546 5 O s 72 1.632084 3 N s 217 1.520779 9 H s 101 -1.310468 4 C s 102 -1.231425 4 C px 159 0.992789 6 N s Vector 34 Occ=0.000000D+00 E= 6.376617D-02 MO Center= -1.1D+00, 2.1D-02, -2.0D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.499434 3 N s 15 3.873423 1 C px 14 -3.022988 1 C s 103 2.539249 4 C py 130 -1.940648 5 O s 101 -1.845713 4 C s 102 -1.683457 4 C px 159 1.634934 6 N s 207 1.630067 8 H s 74 -1.567854 3 N py Vector 35 Occ=0.000000D+00 E= 7.749705D-02 MO Center= -2.5D-01, 1.4D-01, 3.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.270492 1 C py 101 -3.170591 4 C s 14 2.699326 1 C s 188 -2.174778 7 N s 72 -2.134527 3 N s 159 1.961625 6 N s 104 -1.906990 4 C pz 17 1.627652 1 C pz 190 -1.118058 7 N py 130 0.898763 5 O s Vector 36 Occ=0.000000D+00 E= 8.638631D-02 MO Center= -1.2D-01, 8.9D-01, 5.0D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.640297 1 C py 101 -2.245908 4 C s 159 2.002138 6 N s 72 -1.631776 3 N s 102 -1.559186 4 C px 43 1.483478 2 O s 207 1.292692 8 H s 104 -1.267724 4 C pz 130 0.930900 5 O s 188 -0.853313 7 N s Vector 37 Occ=0.000000D+00 E= 9.750603D-02 MO Center= -2.9D-01, -2.4D-01, 6.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.903136 1 C s 101 -8.741846 4 C s 159 5.489226 6 N s 188 -5.188205 7 N s 103 4.776354 4 C py 72 4.037110 3 N s 207 -2.961628 8 H s 160 -2.539431 6 N px 43 -2.146591 2 O s 161 -1.954034 6 N py Vector 38 Occ=0.000000D+00 E= 1.053115D-01 MO Center= -2.9D-01, 8.0D-01, 2.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.325284 6 N s 102 7.050156 4 C px 14 -5.165239 1 C s 72 4.941347 3 N s 101 4.151361 4 C s 217 3.736468 9 H s 15 3.172985 1 C px 227 -2.917437 10 H s 43 1.910805 2 O s 73 -1.117081 3 N px Vector 39 Occ=0.000000D+00 E= 1.193534D-01 MO Center= 1.8D-01, -3.0D-01, -4.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -20.818546 4 C s 14 19.189615 1 C s 188 -16.631121 7 N s 159 13.980487 6 N s 16 11.201675 1 C py 103 8.300770 4 C py 190 -4.169619 7 N py 161 -4.114523 6 N py 43 2.988694 2 O s 72 -2.718568 3 N s Vector 40 Occ=0.000000D+00 E= 1.336627D-01 MO Center= -5.3D-01, 4.4D-02, -7.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.269125 4 C s 73 -3.853486 3 N px 14 -3.356244 1 C s 16 -2.217881 1 C py 10 2.141534 1 C s 160 -1.879454 6 N px 217 -1.855164 9 H s 103 -1.804434 4 C py 216 -1.331996 9 H s 72 -1.227270 3 N s Vector 41 Occ=0.000000D+00 E= 1.427897D-01 MO Center= -1.8D+00, 2.1D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.385058 1 C s 159 6.400040 6 N s 188 -4.508893 7 N s 73 -4.473212 3 N px 16 4.420488 1 C py 101 -4.298544 4 C s 217 -4.087711 9 H s 10 2.715089 1 C s 103 2.601058 4 C py 72 -1.964711 3 N s Vector 42 Occ=0.000000D+00 E= 1.448583D-01 MO Center= 1.2D+00, 5.8D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.021707 1 C s 101 -10.001411 4 C s 161 4.521374 6 N py 160 4.034491 6 N px 16 3.890542 1 C py 188 3.559005 7 N s 159 -3.458159 6 N s 103 3.242099 4 C py 227 -2.801112 10 H s 74 2.080464 3 N py Vector 43 Occ=0.000000D+00 E= 1.542795D-01 MO Center= 1.4D+00, 4.9D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.023822 4 C s 188 -5.628274 7 N s 160 4.334114 6 N px 159 4.222884 6 N s 73 3.298022 3 N px 227 -3.250817 10 H s 14 -2.762101 1 C s 190 -2.735233 7 N py 97 2.087035 4 C s 16 -1.898423 1 C py Vector 44 Occ=0.000000D+00 E= 1.650262D-01 MO Center= -2.7D-01, -1.1D+00, -5.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.305706 6 N s 188 -5.115265 7 N s 16 4.231292 1 C py 14 -3.149873 1 C s 72 3.079110 3 N s 101 -3.086284 4 C s 190 -2.887628 7 N py 161 -2.821102 6 N py 15 2.480702 1 C px 206 2.455904 8 H s Vector 45 Occ=0.000000D+00 E= 1.871725D-01 MO Center= 8.6D-02, -7.4D-01, 4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.641732 1 C s 101 -4.487489 4 C s 14 3.943675 1 C s 74 3.148990 3 N py 97 -2.274526 4 C s 188 2.255882 7 N s 102 2.194909 4 C px 190 1.721288 7 N py 189 1.490216 7 N px 207 -1.301645 8 H s Vector 46 Occ=0.000000D+00 E= 1.937951D-01 MO Center= 6.0D-01, -5.3D-01, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.595354 4 C s 188 3.752937 7 N s 189 -3.198422 7 N px 14 2.346492 1 C s 160 2.274063 6 N px 101 -2.153016 4 C s 15 2.099505 1 C px 159 -1.939228 6 N s 190 1.897703 7 N py 73 -1.820931 3 N px Vector 47 Occ=0.000000D+00 E= 2.018919D-01 MO Center= 7.5D-01, -6.7D-04, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.321475 6 N s 162 -2.865194 6 N pz 72 2.583633 3 N s 101 -2.574960 4 C s 191 1.997847 7 N pz 97 -1.986444 4 C s 104 1.377975 4 C pz 73 1.257774 3 N px 43 -1.169385 2 O s 190 -1.098546 7 N py Vector 48 Occ=0.000000D+00 E= 2.094995D-01 MO Center= -2.5D-01, -1.2D-01, 3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.365756 4 C s 72 -11.181951 3 N s 159 -7.066731 6 N s 97 4.208152 4 C s 16 -3.287828 1 C py 103 -3.149616 4 C py 10 3.080536 1 C s 216 2.280644 9 H s 43 -2.092795 2 O s 207 -1.722884 8 H s Vector 49 Occ=0.000000D+00 E= 2.299693D-01 MO Center= -6.9D-02, -2.4D-01, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.241873 1 C py 14 3.128323 1 C s 17 -2.708485 1 C pz 190 -2.631999 7 N py 10 2.552471 1 C s 74 2.207790 3 N py 160 2.085647 6 N px 191 2.025576 7 N pz 73 -1.988091 3 N px 102 1.887606 4 C px Vector 50 Occ=0.000000D+00 E= 2.343425D-01 MO Center= -1.1D-01, -7.5D-01, 3.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.744342 1 C s 74 4.689601 3 N py 15 -3.454071 1 C px 72 -3.241387 3 N s 101 -2.844626 4 C s 190 -2.737936 7 N py 160 2.478995 6 N px 16 2.262949 1 C py 10 2.143098 1 C s 191 -1.823936 7 N pz Vector 51 Occ=0.000000D+00 E= 2.374079D-01 MO Center= -1.3D-01, -1.7D-01, 2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -8.512906 6 N s 72 7.887978 3 N s 14 -3.888285 1 C s 101 3.876472 4 C s 16 -3.743564 1 C py 102 3.612024 4 C px 161 -3.522780 6 N py 226 2.743643 10 H s 73 2.225647 3 N px 190 1.980868 7 N py Vector 52 Occ=0.000000D+00 E= 2.458924D-01 MO Center= -2.1D-01, -1.2D+00, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.053760 6 N s 14 -7.882473 1 C s 16 -4.509173 1 C py 10 -4.326153 1 C s 161 -4.271165 6 N py 15 -3.831004 1 C px 97 -3.684748 4 C s 188 -3.569067 7 N s 190 -3.290420 7 N py 73 3.062393 3 N px Vector 53 Occ=0.000000D+00 E= 2.650522D-01 MO Center= -1.3D-02, 1.4D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.206884 6 N s 188 -6.563188 7 N s 73 -6.045164 3 N px 216 -5.632254 9 H s 226 -4.537582 10 H s 97 4.221258 4 C s 160 3.454880 6 N px 10 3.107926 1 C s 14 2.375217 1 C s 75 -1.963593 3 N pz Vector 54 Occ=0.000000D+00 E= 2.699001D-01 MO Center= 5.3D-02, -6.2D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.346769 6 N s 188 -6.791839 7 N s 190 -5.640346 7 N py 161 -4.442673 6 N py 16 2.849190 1 C py 45 -2.347559 2 O py 15 -1.974750 1 C px 189 -1.960837 7 N px 97 1.818051 4 C s 130 -1.530164 5 O s Vector 55 Occ=0.000000D+00 E= 2.814556D-01 MO Center= -3.9D-01, -2.0D-01, -4.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.836934 1 C s 188 -9.435151 7 N s 101 -5.482650 4 C s 74 4.894332 3 N py 206 -3.939503 8 H s 161 -3.380787 6 N py 46 3.138623 2 O pz 102 2.725940 4 C px 43 2.512171 2 O s 226 2.463008 10 H s Vector 56 Occ=0.000000D+00 E= 2.915734D-01 MO Center= -1.6D-01, 5.1D-01, 4.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 21.071128 6 N s 188 -16.464193 7 N s 101 -10.839702 4 C s 14 9.631156 1 C s 72 -8.057767 3 N s 190 -6.744833 7 N py 16 6.349209 1 C py 216 3.554449 9 H s 10 3.128483 1 C s 184 2.828579 7 N s Vector 57 Occ=0.000000D+00 E= 3.027734D-01 MO Center= -1.2D-01, -3.2D-01, -8.2D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.587588 3 N s 188 7.955243 7 N s 161 5.630319 6 N py 190 5.353520 7 N py 101 -4.645758 4 C s 159 -3.837791 6 N s 130 -3.388765 5 O s 16 -3.292815 1 C py 43 -2.730055 2 O s 14 2.337495 1 C s Vector 58 Occ=0.000000D+00 E= 3.053215D-01 MO Center= 3.0D-02, 8.4D-02, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.664779 7 N s 159 -15.380844 6 N s 161 8.825872 6 N py 190 7.746443 7 N py 72 -6.704962 3 N s 216 4.164600 9 H s 73 4.122465 3 N px 206 -3.824014 8 H s 102 -3.800281 4 C px 43 3.456172 2 O s Vector 59 Occ=0.000000D+00 E= 3.220130D-01 MO Center= -1.4D-02, 8.3D-01, -3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.137336 7 N s 159 -12.310279 6 N s 72 -6.506946 3 N s 190 5.879245 7 N py 43 4.083902 2 O s 206 -3.160365 8 H s 10 -3.095170 1 C s 46 2.887519 2 O pz 161 2.667687 6 N py 104 2.601839 4 C pz Vector 60 Occ=0.000000D+00 E= 3.271602D-01 MO Center= 4.4D-02, 4.1D-01, 6.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.429454 6 N s 101 -9.226522 4 C s 14 7.171141 1 C s 72 -6.919342 3 N s 73 -6.349468 3 N px 161 -6.172042 6 N py 160 -5.707947 6 N px 188 -4.962183 7 N s 16 4.242673 1 C py 103 4.095194 4 C py Vector 61 Occ=0.000000D+00 E= 3.384142D-01 MO Center= -1.7D-02, 1.2D+00, 9.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 23.526957 6 N s 188 -20.830238 7 N s 190 -7.472968 7 N py 161 -7.068875 6 N py 101 -4.137966 4 C s 14 4.030700 1 C s 160 3.996008 6 N px 102 -3.686469 4 C px 131 2.951817 5 O px 226 -2.794254 10 H s Vector 62 Occ=0.000000D+00 E= 3.447582D-01 MO Center= -1.3D-01, 1.8D+00, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 30.537373 6 N s 188 -28.450592 7 N s 14 25.536579 1 C s 101 -25.047628 4 C s 103 12.345319 4 C py 16 10.496530 1 C py 190 -7.467402 7 N py 161 -6.253711 6 N py 97 -6.205712 4 C s 10 4.185308 1 C s Vector 63 Occ=0.000000D+00 E= 3.545644D-01 MO Center= 2.8D-01, 8.3D-02, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.824431 7 N s 101 14.475515 4 C s 159 -11.088693 6 N s 14 -10.703509 1 C s 16 -9.950160 1 C py 160 -7.834542 6 N px 190 6.704463 7 N py 130 -6.039406 5 O s 103 -5.356868 4 C py 226 4.690625 10 H s Vector 64 Occ=0.000000D+00 E= 3.741915D-01 MO Center= -5.1D-01, -3.6D-01, -2.5D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -9.054649 4 C s 43 8.461706 2 O s 72 6.929393 3 N s 10 -5.944788 1 C s 159 -5.644874 6 N s 16 4.373535 1 C py 14 4.332209 1 C s 73 4.083995 3 N px 97 -4.045910 4 C s 102 3.559889 4 C px Vector 65 Occ=0.000000D+00 E= 3.888069D-01 MO Center= 5.8D-01, 6.7D-02, 8.3D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.321693 7 N s 43 -9.028506 2 O s 160 8.298784 6 N px 159 -6.732610 6 N s 97 6.594810 4 C s 72 5.434998 3 N s 226 -5.405642 10 H s 101 5.304298 4 C s 14 -3.919923 1 C s 161 3.830090 6 N py Vector 66 Occ=0.000000D+00 E= 4.090639D-01 MO Center= -6.0D-01, 4.6D-01, -3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.470259 2 O s 130 -10.625396 5 O s 74 7.480234 3 N py 188 5.989732 7 N s 161 4.933890 6 N py 190 4.578528 7 N py 206 -4.586803 8 H s 159 -4.411625 6 N s 132 4.198102 5 O py 160 -3.487429 6 N px Vector 67 Occ=0.000000D+00 E= 4.613332D-01 MO Center= -4.0D-01, 3.8D-02, -1.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.111148 6 N s 216 -4.792231 9 H s 188 -4.679970 7 N s 130 4.222126 5 O s 101 -3.970607 4 C s 68 -3.027055 3 N s 99 -2.963341 4 C py 73 -2.873486 3 N px 226 -2.779741 10 H s 12 2.708333 1 C py Vector 68 Occ=0.000000D+00 E= 5.043430D-01 MO Center= -1.2D-01, -3.6D-02, 1.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 20.945903 6 N s 188 -16.968591 7 N s 10 13.442687 1 C s 97 -10.229495 4 C s 14 8.686511 1 C s 101 -8.703166 4 C s 190 -7.034650 7 N py 161 -5.051690 6 N py 130 5.001648 5 O s 226 -4.512740 10 H s Vector 69 Occ=0.000000D+00 E= 5.142689D-01 MO Center= -5.5D-01, -1.6D+00, 3.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.854129 4 C s 10 4.785663 1 C s 206 -3.300926 8 H s 73 -2.902333 3 N px 14 2.214973 1 C s 45 -2.072079 2 O py 74 -2.000607 3 N py 43 -1.889119 2 O s 72 -1.751351 3 N s 217 -1.696381 9 H s Vector 70 Occ=0.000000D+00 E= 5.349337D-01 MO Center= 6.2D-02, -2.8D-02, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.428041 4 C s 10 11.857210 1 C s 72 -5.912718 3 N s 101 5.235343 4 C s 159 -4.817424 6 N s 93 -3.700823 4 C s 14 3.435141 1 C s 184 -3.165202 7 N s 6 -2.778863 1 C s 11 2.788731 1 C px Vector 71 Occ=0.000000D+00 E= 5.439311D-01 MO Center= -1.1D-01, -4.5D-01, 3.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.888485 1 C s 72 -6.118724 3 N s 97 3.720133 4 C s 101 3.485353 4 C s 6 -3.320206 1 C s 43 -3.078947 2 O s 216 2.740062 9 H s 68 -2.440205 3 N s 11 -2.039092 1 C px 206 1.871890 8 H s Vector 72 Occ=0.000000D+00 E= 5.823652D-01 MO Center= -2.3D-01, -6.2D-01, 1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.799430 6 N s 188 -9.017934 7 N s 10 5.765052 1 C s 101 -4.585192 4 C s 14 4.172498 1 C s 16 3.807110 1 C py 97 -3.072379 4 C s 206 2.803673 8 H s 190 -2.709874 7 N py 184 -2.597189 7 N s Vector 73 Occ=0.000000D+00 E= 6.014171D-01 MO Center= -2.7D-02, -4.5D-01, 1.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.188777 4 C s 10 6.920566 1 C s 101 6.016239 4 C s 159 -5.575075 6 N s 72 -5.429795 3 N s 160 3.489251 6 N px 12 3.133024 1 C py 73 -2.819432 3 N px 188 2.774342 7 N s 93 -2.595901 4 C s Vector 74 Occ=0.000000D+00 E= 6.062187D-01 MO Center= 1.1D-01, 1.8D-01, -1.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -10.834917 3 N s 14 10.474523 1 C s 68 -7.511435 3 N s 10 6.933955 1 C s 188 -6.625012 7 N s 99 -5.748894 4 C py 16 4.532520 1 C py 130 4.444731 5 O s 101 -4.416462 4 C s 12 3.754691 1 C py Vector 75 Occ=0.000000D+00 E= 6.178971D-01 MO Center= -1.3D-01, -2.7D-01, 3.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.238425 6 N s 188 7.184273 7 N s 97 6.652880 4 C s 161 4.292822 6 N py 190 3.793696 7 N py 10 -3.678172 1 C s 226 -3.557399 10 H s 160 3.327923 6 N px 11 2.950111 1 C px 101 2.619031 4 C s Vector 76 Occ=0.000000D+00 E= 6.385566D-01 MO Center= -3.5D-02, -5.2D-01, -5.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.573031 4 C s 10 -8.040591 1 C s 188 6.316349 7 N s 99 -5.717641 4 C py 159 -5.007390 6 N s 68 -4.906206 3 N s 72 -4.870572 3 N s 155 -4.020224 6 N s 160 3.381523 6 N px 93 -2.875926 4 C s Vector 77 Occ=0.000000D+00 E= 6.566383D-01 MO Center= -2.7D-01, 7.9D-01, -2.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.493940 6 N s 97 -7.313933 4 C s 216 7.072524 9 H s 73 5.783651 3 N px 102 -5.346901 4 C px 72 -5.105354 3 N s 226 -4.806620 10 H s 98 -4.267873 4 C px 161 4.214850 6 N py 101 -3.915909 4 C s Vector 78 Occ=0.000000D+00 E= 6.673254D-01 MO Center= 3.6D-01, -8.7D-03, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.376085 4 C s 188 6.662253 7 N s 11 -5.254974 1 C px 101 3.974196 4 C s 184 3.700851 7 N s 130 -3.625225 5 O s 72 -3.485057 3 N s 160 3.053202 6 N px 93 -2.985092 4 C s 226 -2.985237 10 H s Vector 79 Occ=0.000000D+00 E= 6.942585D-01 MO Center= -3.2D-01, -4.1D-01, 4.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.492087 3 N s 72 -3.537194 3 N s 14 3.431971 1 C s 10 1.820332 1 C s 74 1.614927 3 N py 64 -1.425336 3 N s 100 -1.319194 4 C pz 188 -1.217368 7 N s 216 1.194409 9 H s 97 -1.148092 4 C s Vector 80 Occ=0.000000D+00 E= 7.120637D-01 MO Center= -6.6D-01, 3.2D-01, -6.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.142203 3 N s 10 -4.934624 1 C s 101 -4.202043 4 C s 155 -3.787995 6 N s 184 -3.082088 7 N s 69 2.771506 3 N px 68 -2.518295 3 N s 98 2.514025 4 C px 73 2.444160 3 N px 97 -2.360136 4 C s Vector 81 Occ=0.000000D+00 E= 7.194693D-01 MO Center= -3.2D-01, 4.0D-01, 2.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.171045 3 N s 68 4.496886 3 N s 97 -4.004048 4 C s 73 3.976766 3 N px 98 3.779107 4 C px 155 -3.559263 6 N s 188 -3.238192 7 N s 184 -3.146477 7 N s 101 -3.021264 4 C s 216 2.749007 9 H s Vector 82 Occ=0.000000D+00 E= 7.319701D-01 MO Center= -1.3D-01, 9.2D-01, -2.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.862286 4 C s 43 -4.871929 2 O s 98 -4.548975 4 C px 12 -4.249621 1 C py 10 4.167051 1 C s 130 -4.102258 5 O s 160 -3.749565 6 N px 226 3.033952 10 H s 72 -2.765782 3 N s 184 2.675552 7 N s Vector 83 Occ=0.000000D+00 E= 7.491601D-01 MO Center= -1.7D-01, 2.1D-01, 3.0D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.461168 4 C s 14 -8.177009 1 C s 99 6.649591 4 C py 43 6.578650 2 O s 12 6.292585 1 C py 130 -5.555781 5 O s 159 -4.320464 6 N s 155 3.767252 6 N s 184 -3.514107 7 N s 70 3.208171 3 N py Vector 84 Occ=0.000000D+00 E= 7.627186D-01 MO Center= 5.9D-01, 2.2D-01, 2.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.674873 3 N s 188 -4.588887 7 N s 159 -4.161855 6 N s 72 3.956586 3 N s 184 2.886367 7 N s 11 2.659215 1 C px 155 2.567396 6 N s 101 2.069002 4 C s 99 1.988172 4 C py 69 1.968788 3 N px Vector 85 Occ=0.000000D+00 E= 7.744758D-01 MO Center= 1.9D-01, -1.1D-01, -1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.882204 6 N s 184 5.475530 7 N s 159 -3.349817 6 N s 188 -3.324895 7 N s 160 3.022176 6 N px 43 -2.662223 2 O s 14 2.626726 1 C s 73 2.473736 3 N px 226 -2.439347 10 H s 151 -2.115296 6 N s Vector 86 Occ=0.000000D+00 E= 7.908057D-01 MO Center= 7.7D-01, 1.6D-01, -9.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.427727 6 N s 97 -6.521750 4 C s 160 -3.870656 6 N px 188 -3.777450 7 N s 161 -3.627908 6 N py 10 -3.324252 1 C s 226 3.224022 10 H s 101 -3.043365 4 C s 184 2.702595 7 N s 155 -2.525302 6 N s Vector 87 Occ=0.000000D+00 E= 8.198813D-01 MO Center= -4.9D-02, -1.9D-02, -1.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.644231 3 N s 10 -5.822983 1 C s 97 -5.791619 4 C s 14 -3.873305 1 C s 101 3.459904 4 C s 72 -3.314439 3 N s 64 -3.243720 3 N s 184 -3.211261 7 N s 226 3.090239 10 H s 130 2.835867 5 O s Vector 88 Occ=0.000000D+00 E= 8.330431D-01 MO Center= 4.0D-02, 2.5D-01, 2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -8.303874 3 N s 10 8.133955 1 C s 184 -7.065683 7 N s 155 -6.357385 6 N s 160 -6.261946 6 N px 73 -6.143062 3 N px 159 5.457791 6 N s 68 5.052964 3 N s 216 -4.048301 9 H s 226 3.404190 10 H s Vector 89 Occ=0.000000D+00 E= 8.400950D-01 MO Center= 5.7D-01, -8.2D-01, 2.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.106695 7 N s 159 -12.426148 6 N s 97 7.722361 4 C s 101 6.825640 4 C s 14 -6.579151 1 C s 160 4.467737 6 N px 68 -3.742033 3 N s 161 3.463932 6 N py 226 -2.667500 10 H s 10 -2.508078 1 C s Vector 90 Occ=0.000000D+00 E= 8.596943D-01 MO Center= 3.3D-01, -5.2D-01, 2.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.314661 6 N s 188 -10.798823 7 N s 10 6.592580 1 C s 14 6.078675 1 C s 68 -4.636573 3 N s 101 -4.617346 4 C s 155 -3.943474 6 N s 97 3.040670 4 C s 130 -2.849736 5 O s 190 -2.447532 7 N py Vector 91 Occ=0.000000D+00 E= 8.648897D-01 MO Center= 4.1D-01, 1.9D-02, 2.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.189530 6 N s 188 -9.395164 7 N s 101 -5.060620 4 C s 155 -3.726806 6 N s 14 3.637109 1 C s 184 2.820984 7 N s 161 -2.805891 6 N py 160 -2.672407 6 N px 10 2.306421 1 C s 190 -2.242286 7 N py Vector 92 Occ=0.000000D+00 E= 8.851359D-01 MO Center= 5.8D-01, -6.3D-01, 2.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.995501 4 C s 155 -6.706177 6 N s 188 4.810185 7 N s 184 3.523782 7 N s 130 -3.230142 5 O s 156 3.088454 6 N px 186 2.416507 7 N py 161 2.077375 6 N py 226 -2.073275 10 H s 185 -2.042613 7 N px Vector 93 Occ=0.000000D+00 E= 9.134478D-01 MO Center= 2.9D-01, -7.7D-01, -2.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 14.225418 6 N s 188 -13.877939 7 N s 101 -8.281937 4 C s 155 -8.291844 6 N s 184 7.546693 7 N s 14 6.404950 1 C s 190 -5.307412 7 N py 16 4.902743 1 C py 186 3.474207 7 N py 10 -3.253197 1 C s Vector 94 Occ=0.000000D+00 E= 9.274455D-01 MO Center= -4.3D-02, -1.9D-01, -9.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.152942 7 N s 159 -6.033941 6 N s 155 -4.685380 6 N s 98 4.456093 4 C px 39 4.227361 2 O s 184 4.002348 7 N s 11 -3.890514 1 C px 97 3.565584 4 C s 185 -3.038257 7 N px 157 -2.787339 6 N py Vector 95 Occ=0.000000D+00 E= 9.428441D-01 MO Center= -1.8D-01, -3.2D-01, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.972733 7 N s 188 -11.851402 7 N s 159 10.370065 6 N s 155 -9.542788 6 N s 14 8.415508 1 C s 101 -8.300991 4 C s 10 -8.156617 1 C s 68 5.089674 3 N s 11 -4.507764 1 C px 12 -3.819887 1 C py Vector 96 Occ=0.000000D+00 E= 9.896628D-01 MO Center= 7.1D-02, -3.0D-01, 3.0D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.725213 6 N s 10 9.919950 1 C s 188 -9.349659 7 N s 155 -8.848011 6 N s 43 -8.337721 2 O s 99 -7.115117 4 C py 68 -7.016084 3 N s 130 5.458474 5 O s 97 5.373952 4 C s 190 -5.099313 7 N py Vector 97 Occ=0.000000D+00 E= 1.002752D+00 MO Center= -3.4D-02, 1.1D-01, -4.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.215265 7 N s 39 3.061755 2 O s 101 2.666605 4 C s 184 -2.673515 7 N s 10 2.538958 1 C s 155 2.041973 6 N s 43 -1.831438 2 O s 159 -1.776378 6 N s 14 -1.639164 1 C s 130 -1.579077 5 O s Vector 98 Occ=0.000000D+00 E= 1.027579D+00 MO Center= -7.0D-02, -1.1D-01, -1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.591070 4 C py 188 6.318347 7 N s 97 -5.174640 4 C s 68 4.673238 3 N s 130 -4.665385 5 O s 155 4.184306 6 N s 14 -3.929281 1 C s 101 3.912993 4 C s 16 -3.526523 1 C py 126 -3.479540 5 O s Vector 99 Occ=0.000000D+00 E= 1.050533D+00 MO Center= -4.2D-01, -2.6D-01, -1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.952268 3 N px 155 4.035471 6 N s 72 3.450847 3 N s 39 3.048764 2 O s 184 2.882626 7 N s 97 -2.762260 4 C s 215 2.575856 9 H s 27 -2.210666 1 C dyy 226 -2.051368 10 H s 188 -1.953903 7 N s Vector 100 Occ=0.000000D+00 E= 1.079055D+00 MO Center= -1.6D-01, 1.0D+00, -5.0D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.259238 4 C py 130 -5.639693 5 O s 68 4.944898 3 N s 159 4.707705 6 N s 69 3.969700 3 N px 101 -3.905447 4 C s 14 3.500598 1 C s 103 3.250659 4 C py 126 -3.170192 5 O s 128 3.145435 5 O py Vector 101 Occ=0.000000D+00 E= 1.095506D+00 MO Center= -8.8D-02, 3.0D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.403383 4 C s 155 -5.164671 6 N s 43 -4.663078 2 O s 184 3.405104 7 N s 99 -3.120143 4 C py 10 2.575788 1 C s 68 -2.581635 3 N s 72 -2.257699 3 N s 101 2.147998 4 C s 11 -2.065330 1 C px Vector 102 Occ=0.000000D+00 E= 1.106883D+00 MO Center= -8.3D-02, -2.7D-01, -1.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.328709 7 N s 188 6.998780 7 N s 159 -6.564142 6 N s 10 -6.412033 1 C s 11 -5.415685 1 C px 156 5.173559 6 N px 99 -4.374328 4 C py 97 4.351782 4 C s 155 -4.305071 6 N s 185 -4.245420 7 N px Vector 103 Occ=0.000000D+00 E= 1.118128D+00 MO Center= -2.2D-01, -1.0D+00, -2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.993739 2 O s 101 -7.224640 4 C s 97 6.959638 4 C s 14 6.764946 1 C s 68 -6.705711 3 N s 16 5.823122 1 C py 188 -4.408284 7 N s 155 -4.275238 6 N s 39 -4.157391 2 O s 126 -3.662646 5 O s Vector 104 Occ=0.000000D+00 E= 1.155182D+00 MO Center= -7.7D-01, -7.8D-01, -1.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.091020 7 N s 10 -5.308085 1 C s 159 -4.007803 6 N s 39 -3.553792 2 O s 72 3.486599 3 N s 11 -3.377283 1 C px 12 -3.354529 1 C py 14 -2.782766 1 C s 69 2.246166 3 N px 185 -1.771363 7 N px Vector 105 Occ=0.000000D+00 E= 1.179559D+00 MO Center= -5.1D-01, 3.3D-01, -3.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.883623 2 O s 97 3.985455 4 C s 184 -3.436111 7 N s 10 -3.184080 1 C s 12 3.135808 1 C py 11 2.954591 1 C px 126 2.398399 5 O s 14 2.290264 1 C s 130 -2.273944 5 O s 41 2.012054 2 O py Vector 106 Occ=0.000000D+00 E= 1.198233D+00 MO Center= -9.8D-02, 6.0D-01, -1.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.110495 3 N s 97 -6.673692 4 C s 184 -4.593757 7 N s 159 3.294978 6 N s 99 3.072677 4 C py 11 2.850289 1 C px 156 -2.477118 6 N px 160 -2.168719 6 N px 188 -2.093414 7 N s 155 2.049141 6 N s Vector 107 Occ=0.000000D+00 E= 1.219488D+00 MO Center= -2.4D-01, 1.6D+00, -2.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.977730 3 N s 97 -3.644536 4 C s 11 2.309015 1 C px 184 -2.107942 7 N s 99 1.890210 4 C py 155 1.893279 6 N s 14 -1.530932 1 C s 129 -1.535520 5 O pz 70 -1.493447 3 N py 126 -1.451657 5 O s Vector 108 Occ=0.000000D+00 E= 1.240568D+00 MO Center= -3.6D-02, 6.2D-01, -5.8D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.980761 1 C s 184 -4.915496 7 N s 188 -4.732956 7 N s 14 4.344494 1 C s 39 -2.861232 2 O s 12 2.721686 1 C py 43 2.289144 2 O s 68 -2.233492 3 N s 97 -2.146776 4 C s 157 -2.085863 6 N py Vector 109 Occ=0.000000D+00 E= 1.247566D+00 MO Center= -1.5D-01, -2.5D-01, -3.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.394491 4 C s 126 -6.146403 5 O s 10 6.072477 1 C s 12 6.072413 1 C py 68 -5.763423 3 N s 184 -4.466798 7 N s 101 4.429677 4 C s 159 -3.905056 6 N s 188 3.362030 7 N s 72 -2.921847 3 N s Vector 110 Occ=0.000000D+00 E= 1.261329D+00 MO Center= -1.1D-01, 2.2D-01, 9.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.814894 2 O s 10 4.867290 1 C s 12 4.376529 1 C py 68 -3.689258 3 N s 11 3.574756 1 C px 98 -3.301027 4 C px 157 3.239681 6 N py 97 -2.595413 4 C s 155 2.453780 6 N s 126 -2.185165 5 O s Vector 111 Occ=0.000000D+00 E= 1.289309D+00 MO Center= -3.7D-01, 2.4D-01, 6.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.095405 1 C s 184 7.930549 7 N s 11 -6.483368 1 C px 97 -6.314763 4 C s 159 6.256159 6 N s 70 6.087279 3 N py 155 -5.708694 6 N s 188 -4.956270 7 N s 98 4.087380 4 C px 39 -3.518249 2 O s Vector 112 Occ=0.000000D+00 E= 1.296827D+00 MO Center= -3.9D-02, -8.8D-02, 9.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.794409 4 C s 39 -5.919297 2 O s 12 -5.575705 1 C py 159 -4.290049 6 N s 188 3.801954 7 N s 157 -3.330659 6 N py 70 -3.111063 3 N py 99 -2.661303 4 C py 41 -2.498468 2 O py 10 -2.345673 1 C s Vector 113 Occ=0.000000D+00 E= 1.352788D+00 MO Center= 3.1D-01, -1.4D-01, 3.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.401191 6 N s 184 8.305677 7 N s 126 7.988783 5 O s 10 7.793559 1 C s 12 -6.825656 1 C py 188 -6.415201 7 N s 157 6.325468 6 N py 39 -6.175178 2 O s 99 -5.601664 4 C py 97 -4.664912 4 C s Vector 114 Occ=0.000000D+00 E= 1.363748D+00 MO Center= 3.8D-02, 8.2D-02, -4.6D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.301163 1 C s 68 -4.506730 3 N s 97 -3.826900 4 C s 69 -3.332357 3 N px 12 2.937175 1 C py 155 -2.873912 6 N s 188 -2.883561 7 N s 126 2.858899 5 O s 99 -2.738846 4 C py 72 -2.259923 3 N s Vector 115 Occ=0.000000D+00 E= 1.405982D+00 MO Center= -5.1D-01, -1.0D+00, 2.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.898600 3 N s 99 5.271490 4 C py 97 5.097050 4 C s 126 -3.892037 5 O s 12 -3.839804 1 C py 155 3.473644 6 N s 156 -3.220277 6 N px 130 -3.170033 5 O s 206 -2.848965 8 H s 72 2.765141 3 N s Vector 116 Occ=0.000000D+00 E= 1.424012D+00 MO Center= -8.6D-04, -6.0D-01, 7.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.143371 4 C s 159 -6.854572 6 N s 10 6.757313 1 C s 68 5.945700 3 N s 184 -5.562763 7 N s 101 4.579540 4 C s 157 -3.626643 6 N py 99 3.572350 4 C py 98 2.838834 4 C px 93 -2.798782 4 C s Vector 117 Occ=0.000000D+00 E= 1.442547D+00 MO Center= 2.0D-02, 6.7D-01, -4.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -10.487876 5 O s 99 10.091754 4 C py 10 8.601231 1 C s 155 6.642737 6 N s 97 6.291911 4 C s 130 -5.071807 5 O s 39 3.792184 2 O s 69 3.710133 3 N px 98 -3.706261 4 C px 184 -3.612712 7 N s Vector 118 Occ=0.000000D+00 E= 1.465659D+00 MO Center= -4.6D-01, 2.3D-01, -1.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -7.113103 5 O s 99 6.615565 4 C py 10 5.667711 1 C s 216 -3.962623 9 H s 188 -3.709802 7 N s 68 3.591911 3 N s 159 3.056797 6 N s 97 -2.772383 4 C s 72 2.671668 3 N s 161 -2.671330 6 N py Vector 119 Occ=0.000000D+00 E= 1.484095D+00 MO Center= -4.4D-01, 4.0D-02, -4.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.399784 5 O s 155 -5.250226 6 N s 98 4.861207 4 C px 39 3.507911 2 O s 99 -3.257774 4 C py 159 -3.268333 6 N s 184 2.472685 7 N s 68 2.338583 3 N s 14 2.140225 1 C s 27 -2.140677 1 C dyy Vector 120 Occ=0.000000D+00 E= 1.524508D+00 MO Center= -7.3D-02, 2.8D-01, -6.9D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.999032 4 C s 184 6.542123 7 N s 126 5.412413 5 O s 99 -5.312763 4 C py 72 -4.979464 3 N s 157 3.911878 6 N py 93 -3.858704 4 C s 70 -3.835410 3 N py 155 -3.423741 6 N s 114 -3.391507 4 C dyy Vector 121 Occ=0.000000D+00 E= 1.546999D+00 MO Center= 1.1D-01, 1.0D-01, -3.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 5.301931 6 N px 39 4.982622 2 O s 70 -4.558774 3 N py 10 4.460786 1 C s 68 -4.170112 3 N s 69 -3.920093 3 N px 226 -3.733107 10 H s 14 3.586903 1 C s 101 -3.439095 4 C s 93 3.356631 4 C s Vector 122 Occ=0.000000D+00 E= 1.558902D+00 MO Center= -6.4D-02, 5.5D-01, 5.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.481653 4 C s 10 11.428994 1 C s 72 -8.922044 3 N s 68 -8.686718 3 N s 99 -5.640896 4 C py 126 4.344697 5 O s 69 -4.292565 3 N px 101 4.303630 4 C s 93 -4.161893 4 C s 159 -4.124747 6 N s Vector 123 Occ=0.000000D+00 E= 1.580458D+00 MO Center= 2.1D-01, 3.0D-01, -7.4D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.423135 4 C s 99 -8.948084 4 C py 126 8.624284 5 O s 159 -7.657109 6 N s 188 7.471085 7 N s 68 -6.494788 3 N s 155 -6.524409 6 N s 156 6.341025 6 N px 225 -5.207440 10 H s 69 -5.062560 3 N px Vector 124 Occ=0.000000D+00 E= 1.612693D+00 MO Center= 1.1D-01, -1.9D-01, 4.0D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.182098 1 C s 155 4.828829 6 N s 156 -2.905009 6 N px 68 -2.884179 3 N s 98 -2.763110 4 C px 126 -2.369606 5 O s 159 2.303309 6 N s 43 -2.287562 2 O s 39 2.221512 2 O s 27 -2.121092 1 C dyy Vector 125 Occ=0.000000D+00 E= 1.626808D+00 MO Center= 2.1D-01, 1.0D-01, 1.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.897700 6 N s 156 -4.304341 6 N px 184 2.343186 7 N s 97 -2.216346 4 C s 70 2.117213 3 N py 159 2.003086 6 N s 99 1.874231 4 C py 98 -1.842645 4 C px 39 -1.594802 2 O s 93 -1.584425 4 C s Vector 126 Occ=0.000000D+00 E= 1.637064D+00 MO Center= -3.0D-01, 6.4D-02, 5.5D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.241854 6 N s 68 -4.359522 3 N s 69 -4.284283 3 N px 215 -3.157309 9 H s 156 -2.775163 6 N px 98 -2.441498 4 C px 184 2.146564 7 N s 64 2.061838 3 N s 10 1.964723 1 C s 84 1.789762 3 N dxz Vector 127 Occ=0.000000D+00 E= 1.726509D+00 MO Center= 5.7D-01, 2.0D-02, 3.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 1.595598 7 N dyz 10 1.587108 1 C s 173 1.514853 6 N dyz 68 -1.379309 3 N s 101 1.283794 4 C s 159 -1.195896 6 N s 187 1.189080 7 N pz 171 1.161615 6 N dxz 158 -0.968893 6 N pz 200 -0.928519 7 N dxz Vector 128 Occ=0.000000D+00 E= 1.736518D+00 MO Center= -1.3D-01, 1.3D+00, 2.5D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.150127 3 N s 12 -5.224064 1 C py 184 5.033798 7 N s 69 4.612683 3 N px 10 -4.213100 1 C s 155 3.547604 6 N s 156 -3.042797 6 N px 72 2.787273 3 N s 215 2.321747 9 H s 188 2.031727 7 N s Vector 129 Occ=0.000000D+00 E= 1.824230D+00 MO Center= 3.9D-01, 2.5D-01, 3.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.540035 3 N s 97 -6.974210 4 C s 10 -4.962768 1 C s 184 4.914560 7 N s 155 3.761293 6 N s 69 2.861148 3 N px 185 -2.607832 7 N px 98 -2.496237 4 C px 6 -2.406460 1 C s 12 -2.376568 1 C py Vector 130 Occ=0.000000D+00 E= 1.849882D+00 MO Center= -4.1D-01, -5.6D-01, -3.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.516545 6 N s 188 -2.958502 7 N s 10 2.857675 1 C s 14 2.021424 1 C s 101 -1.871733 4 C s 184 -1.727257 7 N s 11 1.426333 1 C px 70 -1.337145 3 N py 55 -1.309063 2 O dxz 98 -1.285337 4 C px Vector 131 Occ=0.000000D+00 E= 1.873108D+00 MO Center= -2.2D-01, 1.0D-01, -3.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.963289 7 N s 10 -5.857906 1 C s 14 -5.039339 1 C s 101 4.983714 4 C s 11 -4.376331 1 C px 159 -3.900584 6 N s 70 3.719607 3 N py 185 -3.169518 7 N px 188 3.047942 7 N s 68 2.865693 3 N s Vector 132 Occ=0.000000D+00 E= 1.925093D+00 MO Center= 4.2D-01, -4.0D-01, 3.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.899139 7 N s 155 -9.548650 6 N s 186 5.652701 7 N py 10 -5.486183 1 C s 157 4.889189 6 N py 159 4.381620 6 N s 68 -4.297172 3 N s 188 -4.160144 7 N s 12 -4.045287 1 C py 185 -3.889270 7 N px Vector 133 Occ=0.000000D+00 E= 1.948180D+00 MO Center= 1.2D-01, 8.6D-02, -2.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 15.578506 3 N s 184 6.292471 7 N s 27 -3.020114 1 C dyy 12 -2.804055 1 C py 215 -2.697377 9 H s 155 2.571760 6 N s 87 -2.485180 3 N dzz 39 2.433835 2 O s 188 -2.167296 7 N s 6 -2.135058 1 C s Vector 134 Occ=0.000000D+00 E= 1.994325D+00 MO Center= 1.5D-01, -3.4D-01, 3.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.244849 6 N s 159 -7.882056 6 N s 188 5.315291 7 N s 225 -2.546921 10 H s 161 2.282630 6 N py 101 2.229290 4 C s 11 -2.063971 1 C px 185 -1.969520 7 N px 10 -1.831256 1 C s 174 -1.828903 6 N dzz Vector 135 Occ=0.000000D+00 E= 2.016964D+00 MO Center= 3.6D-01, 1.5D-01, -7.3D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.562389 6 N s 184 -10.948446 7 N s 11 4.625793 1 C px 185 4.111443 7 N px 98 -3.274916 4 C px 159 -3.038375 6 N s 101 2.869903 4 C s 14 -2.321506 1 C s 174 -2.322837 6 N dzz 24 2.261048 1 C dxx Vector 136 Occ=0.000000D+00 E= 2.020603D+00 MO Center= -2.4D-01, -3.7D-01, -4.6D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.140921 3 N s 11 2.383122 1 C px 188 -2.241093 7 N s 70 -2.004482 3 N py 186 1.979810 7 N py 157 1.899556 6 N py 159 1.844621 6 N s 28 1.548810 1 C dyz 98 -1.540606 4 C px 114 -1.460787 4 C dyy Vector 137 Occ=0.000000D+00 E= 2.038435D+00 MO Center= 4.9D-02, -3.1D-01, 3.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.860512 3 N s 159 9.643598 6 N s 155 -9.118385 6 N s 188 -5.932324 7 N s 97 -4.082574 4 C s 225 3.292446 10 H s 101 -3.143090 4 C s 161 -3.135113 6 N py 160 -3.050035 6 N px 72 -2.846953 3 N s Vector 138 Occ=0.000000D+00 E= 2.142081D+00 MO Center= 1.5D-01, 8.6D-02, -3.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.954276 7 N s 10 -4.490898 1 C s 99 3.582520 4 C py 215 3.377583 9 H s 225 3.359191 10 H s 68 3.231399 3 N s 82 -2.867071 3 N dxx 39 -2.653923 2 O s 130 -2.586436 5 O s 11 -2.530314 1 C px Vector 139 Occ=0.000000D+00 E= 2.147878D+00 MO Center= 2.9D-01, 3.8D-01, 8.7D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.684057 6 N s 188 -6.472845 7 N s 114 5.892129 4 C dyy 184 4.366217 7 N s 215 4.372473 9 H s 225 4.206483 10 H s 126 -3.881125 5 O s 68 -3.500265 3 N s 72 3.335103 3 N s 155 -3.342918 6 N s Vector 140 Occ=0.000000D+00 E= 2.202855D+00 MO Center= 9.2D-04, -5.5D-02, -7.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.836983 7 N s 188 -6.705397 7 N s 68 -5.429220 3 N s 39 3.886321 2 O s 25 3.104688 1 C dxy 205 -2.927629 8 H s 64 2.771755 3 N s 159 2.412550 6 N s 85 2.324179 3 N dyy 82 2.266423 3 N dxx Vector 141 Occ=0.000000D+00 E= 2.226004D+00 MO Center= 6.3D-02, 2.3D-01, 8.0D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.319039 7 N s 188 -7.225977 7 N s 155 -4.696257 6 N s 159 4.416312 6 N s 68 -3.823596 3 N s 101 -3.514756 4 C s 14 3.420027 1 C s 39 -3.093832 2 O s 25 2.722962 1 C dxy 180 -2.650274 7 N s Vector 142 Occ=0.000000D+00 E= 2.259113D+00 MO Center= 2.8D-02, -5.3D-01, -2.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.560618 2 O s 188 -3.334269 7 N s 205 -3.298817 8 H s 155 2.757468 6 N s 184 2.586735 7 N s 12 2.304738 1 C py 201 -1.786643 7 N dyy 42 1.738395 2 O pz 112 1.654503 4 C dxy 25 -1.609751 1 C dxy Vector 143 Occ=0.000000D+00 E= 2.292460D+00 MO Center= -1.7D-01, -9.3D-01, -9.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.885065 7 N s 205 5.583532 8 H s 39 -4.961257 2 O s 188 -4.820498 7 N s 14 3.960470 1 C s 10 -3.542035 1 C s 42 -2.975991 2 O pz 215 -2.739756 9 H s 101 -2.678650 4 C s 43 2.526869 2 O s Vector 144 Occ=0.000000D+00 E= 2.302986D+00 MO Center= -1.1D-01, -3.9D-01, -4.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.491188 6 N s 27 3.255891 1 C dyy 159 -3.177468 6 N s 215 2.947542 9 H s 114 -2.343475 4 C dyy 199 2.294793 7 N dxy 70 -2.274723 3 N py 225 -1.889390 10 H s 24 -1.873293 1 C dxx 25 1.829614 1 C dxy Vector 145 Occ=0.000000D+00 E= 2.367912D+00 MO Center= 1.1D-01, 1.5D-02, 4.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.455400 6 N s 188 -5.220475 7 N s 39 -5.008126 2 O s 155 -4.582866 6 N s 215 4.279023 9 H s 225 -4.124158 10 H s 72 -3.610192 3 N s 184 3.525668 7 N s 169 3.440886 6 N dxx 10 3.245601 1 C s Vector 146 Occ=0.000000D+00 E= 2.462461D+00 MO Center= -2.0D-01, -9.0D-01, 8.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.397090 2 O s 12 5.784933 1 C py 225 -5.165411 10 H s 41 3.690157 2 O py 156 3.529485 6 N px 11 2.815569 1 C px 169 2.595009 6 N dxx 27 -2.195733 1 C dyy 151 2.067558 6 N s 6 -2.028960 1 C s Vector 147 Occ=0.000000D+00 E= 2.599625D+00 MO Center= -3.4D-01, -9.1D-01, -4.5D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -4.417750 2 O s 25 4.142610 1 C dxy 99 -2.214651 4 C py 159 -2.110648 6 N s 188 2.057750 7 N s 24 1.997252 1 C dxx 12 -1.888627 1 C py 126 1.702545 5 O s 41 -1.647203 2 O py 14 -1.535539 1 C s Vector 148 Occ=0.000000D+00 E= 2.662509D+00 MO Center= -7.3D-02, 9.8D-01, -7.9D-04, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.226481 4 C dxy 159 -3.193055 6 N s 188 3.200851 7 N s 101 3.013576 4 C s 39 -2.743274 2 O s 14 -2.696108 1 C s 25 2.480614 1 C dxy 126 2.305705 5 O s 155 2.061054 6 N s 16 -1.916063 1 C py Vector 149 Occ=0.000000D+00 E= 2.704115D+00 MO Center= -3.5D-01, 1.2D+00, -3.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.194768 5 O s 99 -6.244870 4 C py 128 -5.301618 5 O py 39 -4.486223 2 O s 93 -4.061996 4 C s 155 -3.966481 6 N s 114 -3.945103 4 C dyy 12 -3.694300 1 C py 184 3.702895 7 N s 97 -2.813721 4 C s Vector 150 Occ=0.000000D+00 E= 2.769053D+00 MO Center= -5.7D-01, -8.2D-01, 1.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.310114 5 O s 184 4.046645 7 N s 99 -3.973426 4 C py 128 -3.241446 5 O py 12 -2.921399 1 C py 93 -2.617420 4 C s 10 -2.424313 1 C s 97 -2.098967 4 C s 157 2.005904 6 N py 205 -1.955913 8 H s Vector 151 Occ=0.000000D+00 E= 2.899448D+00 MO Center= -1.4D-01, 3.9D-01, -2.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.760408 3 N px 96 1.477867 4 C pz 215 1.471592 9 H s 10 -1.435735 1 C s 9 1.090303 1 C pz 99 1.056147 4 C py 97 -1.045614 4 C s 92 -1.033104 4 C pz 126 -0.833726 5 O s 73 0.817455 3 N px Vector 152 Occ=0.000000D+00 E= 2.949755D+00 MO Center= -2.3D-01, -1.8D-01, -4.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.742888 5 O s 39 -1.535262 2 O s 9 -1.428887 1 C pz 96 1.212443 4 C pz 12 -1.183170 1 C py 156 -1.118728 6 N px 159 1.106789 6 N s 188 -1.064767 7 N s 5 0.956377 1 C pz 14 -0.912792 1 C s Vector 153 Occ=0.000000D+00 E= 3.052262D+00 MO Center= -3.6D-01, 3.1D-01, -3.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.272841 9 H s 225 -4.128938 10 H s 69 3.876661 3 N px 156 3.548784 6 N px 159 -3.171505 6 N s 184 2.737603 7 N s 188 2.407151 7 N s 39 1.930785 2 O s 72 1.853431 3 N s 101 1.774401 4 C s Vector 154 Occ=0.000000D+00 E= 3.183733D+00 MO Center= -2.6D-01, 2.1D-01, -8.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.400710 5 O s 39 5.631227 2 O s 184 -3.608677 7 N s 43 -3.466715 2 O s 10 2.588810 1 C s 159 2.343366 6 N s 130 -2.037210 5 O s 58 -1.610788 2 O dzz 140 -1.536448 5 O dxx 143 -1.541073 5 O dyy Vector 155 Occ=0.000000D+00 E= 3.229009D+00 MO Center= -2.3D-01, 1.5D+00, -3.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.063561 5 O s 184 5.302036 7 N s 99 -5.236669 4 C py 39 -5.050902 2 O s 155 -4.501683 6 N s 145 -2.666071 5 O dzz 143 -2.639908 5 O dyy 140 -2.540755 5 O dxx 122 -2.456399 5 O s 157 2.466015 6 N py Vector 156 Occ=0.000000D+00 E= 3.260815D+00 MO Center= -2.3D-01, -5.1D-01, -5.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.451774 2 O s 114 2.522506 4 C dyy 69 -2.217225 3 N px 225 -2.124803 10 H s 156 2.096793 6 N px 72 -2.064059 3 N s 43 -2.008485 2 O s 157 2.016249 6 N py 12 1.980479 1 C py 68 -1.983751 3 N s Vector 157 Occ=0.000000D+00 E= 3.270834D+00 MO Center= -2.4D-01, -7.3D-01, -7.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.882798 2 O s 126 -2.552458 5 O s 43 -2.077798 2 O s 12 1.715568 1 C py 101 1.719849 4 C s 184 -1.718500 7 N s 58 -1.507665 2 O dzz 14 -1.293078 1 C s 53 -1.289370 2 O dxx 20 1.274116 1 C dxz Vector 158 Occ=0.000000D+00 E= 3.321232D+00 MO Center= -1.3D-01, 6.2D-01, -4.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.908751 7 N s 107 -1.503833 4 C dxz 39 -1.277858 2 O s 10 -1.237431 1 C s 72 -1.167097 3 N s 113 1.134156 4 C dxz 11 -1.085421 1 C px 43 0.926044 2 O s 97 -0.902029 4 C s 126 0.831100 5 O s Vector 159 Occ=0.000000D+00 E= 3.357594D+00 MO Center= -2.2D-01, 1.8D-01, -1.6D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.459347 1 C s 184 -1.551401 7 N s 126 -1.460201 5 O s 99 1.343714 4 C py 159 1.284107 6 N s 109 -1.253336 4 C dyz 215 1.252396 9 H s 68 -1.195353 3 N s 22 0.936100 1 C dyz 69 0.874370 3 N px Vector 160 Occ=0.000000D+00 E= 3.393275D+00 MO Center= -2.4D-01, 5.7D-01, -2.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.196446 4 C s 68 -4.271716 3 N s 99 -2.372051 4 C py 155 -2.274653 6 N s 116 -1.390279 4 C dzz 43 -1.343004 2 O s 126 -1.312600 5 O s 95 1.298220 4 C py 69 -1.274047 3 N px 130 1.276795 5 O s Vector 161 Occ=0.000000D+00 E= 3.445315D+00 MO Center= -6.9D-02, 1.6D-01, -2.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.496925 6 N s 184 -5.101171 7 N s 99 3.377624 4 C py 126 -3.363987 5 O s 68 2.806549 3 N s 98 -2.646912 4 C px 156 -2.636239 6 N px 11 2.471354 1 C px 97 -2.410461 4 C s 25 2.310281 1 C dxy Vector 162 Occ=0.000000D+00 E= 3.461585D+00 MO Center= -2.1D-01, 7.1D-02, -5.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.663927 1 C s 184 -3.352135 7 N s 12 2.797714 1 C py 11 1.773146 1 C px 126 -1.642870 5 O s 225 -1.644788 10 H s 205 1.315394 8 H s 156 1.165136 6 N px 99 1.155994 4 C py 115 -1.134639 4 C dyz Vector 163 Occ=0.000000D+00 E= 3.498734D+00 MO Center= -2.0D-01, -5.0D-01, -6.7D-04, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.877710 1 C s 39 -1.735526 2 O s 184 -1.422235 7 N s 188 -1.423304 7 N s 22 -1.362860 1 C dyz 28 1.263892 1 C dyz 24 1.067506 1 C dxx 225 -1.063356 10 H s 43 1.019238 2 O s 7 0.864882 1 C px Vector 164 Occ=0.000000D+00 E= 3.528595D+00 MO Center= -2.6D-02, 7.1D-01, -2.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.454035 3 N s 97 -2.811585 4 C s 70 2.511304 3 N py 94 2.350292 4 C px 98 2.178218 4 C px 155 -2.182234 6 N s 184 1.967605 7 N s 112 -1.940755 4 C dxy 69 1.859814 3 N px 225 1.638332 10 H s Vector 165 Occ=0.000000D+00 E= 3.549865D+00 MO Center= -8.4D-02, -9.6D-02, -2.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.587531 3 N s 72 4.257955 3 N s 10 -4.035630 1 C s 69 3.920725 3 N px 215 2.835552 9 H s 155 2.726743 6 N s 99 2.530101 4 C py 112 -2.388369 4 C dxy 159 -2.304734 6 N s 126 -2.184559 5 O s Vector 166 Occ=0.000000D+00 E= 3.575563D+00 MO Center= -2.3D-01, 2.0D-01, -3.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.216963 4 C s 10 -3.584035 1 C s 68 2.845027 3 N s 70 -2.836425 3 N py 155 -2.848826 6 N s 188 2.456785 7 N s 12 -2.343718 1 C py 25 1.941085 1 C dxy 8 -1.735475 1 C py 159 -1.725633 6 N s Vector 167 Occ=0.000000D+00 E= 3.642887D+00 MO Center= 1.4D-01, -6.2D-01, -2.5D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.216787 2 O s 184 -4.030026 7 N s 155 2.378799 6 N s 7 2.309731 1 C px 185 2.119393 7 N px 11 2.013947 1 C px 159 1.987033 6 N s 41 1.905453 2 O py 8 1.762814 1 C py 27 -1.637427 1 C dyy Vector 168 Occ=0.000000D+00 E= 3.676035D+00 MO Center= -1.2D-01, 1.2D-01, -2.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.551150 5 O s 184 4.181417 7 N s 10 -3.458088 1 C s 188 3.225571 7 N s 159 -2.885628 6 N s 155 -2.723442 6 N s 99 -2.353559 4 C py 68 -2.325687 3 N s 95 -2.106030 4 C py 215 2.020030 9 H s Vector 169 Occ=0.000000D+00 E= 3.707544D+00 MO Center= 6.4D-01, 2.1D-01, 1.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.390883 2 O s 184 -1.868617 7 N s 68 -1.789181 3 N s 8 1.511407 1 C py 10 -1.332406 1 C s 126 1.241021 5 O s 112 1.230006 4 C dxy 97 -1.222818 4 C s 25 -1.102035 1 C dxy 155 1.069662 6 N s Vector 170 Occ=0.000000D+00 E= 3.765142D+00 MO Center= -3.6D-01, -8.5D-01, 1.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.766702 4 C s 10 1.625132 1 C s 126 1.554041 5 O s 99 -1.390476 4 C py 155 -1.244340 6 N s 68 -1.229472 3 N s 156 1.031014 6 N px 95 -0.966770 4 C py 128 -0.892757 5 O py 39 0.809261 2 O s Vector 171 Occ=0.000000D+00 E= 3.779374D+00 MO Center= -7.5D-01, -1.4D+00, 2.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -2.346863 6 N s 126 2.274690 5 O s 184 2.056740 7 N s 155 -1.875700 6 N s 97 1.816608 4 C s 99 -1.563097 4 C py 156 1.276273 6 N px 188 1.119098 7 N s 25 1.088613 1 C dxy 24 -0.958609 1 C dxx Vector 172 Occ=0.000000D+00 E= 3.880374D+00 MO Center= -3.7D-01, -1.1D-01, -2.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.880633 3 N s 99 4.092719 4 C py 126 -3.583639 5 O s 155 3.439537 6 N s 69 3.180784 3 N px 97 -2.726963 4 C s 72 2.443231 3 N s 10 -2.186503 1 C s 12 -2.009736 1 C py 156 -1.865175 6 N px Vector 173 Occ=0.000000D+00 E= 3.910526D+00 MO Center= 2.8D-01, 6.8D-01, -9.0D-04, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.456705 4 C s 184 2.660138 7 N s 226 -1.758263 10 H s 112 -1.723166 4 C dxy 157 1.675675 6 N py 93 -1.631483 4 C s 111 -1.585004 4 C dxx 188 1.468299 7 N s 160 1.407901 6 N px 114 1.271566 4 C dyy Vector 174 Occ=0.000000D+00 E= 3.944399D+00 MO Center= -6.3D-01, -2.0D+00, 4.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.985955 5 O s 97 1.919490 4 C s 155 -1.639283 6 N s 99 -1.624582 4 C py 39 -1.614692 2 O s 159 -1.308136 6 N s 68 -1.143822 3 N s 10 1.073381 1 C s 188 1.065597 7 N s 93 -0.995007 4 C s Vector 175 Occ=0.000000D+00 E= 3.958462D+00 MO Center= 1.0D+00, 1.7D-02, 3.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.038124 7 N s 159 -1.399054 6 N s 156 1.144630 6 N px 183 -1.124279 7 N pz 97 1.111249 4 C s 126 1.025528 5 O s 225 -1.003171 10 H s 160 0.910428 6 N px 179 0.890653 7 N pz 216 0.891310 9 H s Vector 176 Occ=0.000000D+00 E= 4.048445D+00 MO Center= -3.5D-02, 1.3D-01, -2.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.251814 3 N s 39 -2.003834 2 O s 25 1.733242 1 C dxy 216 1.470989 9 H s 99 1.459809 4 C py 69 1.438514 3 N px 12 -1.367064 1 C py 126 -1.298004 5 O s 226 -1.286851 10 H s 73 1.227673 3 N px Vector 177 Occ=0.000000D+00 E= 4.085098D+00 MO Center= -1.8D-01, -1.3D-01, 1.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.025320 1 C s 72 -1.359021 3 N s 159 1.256972 6 N s 98 -1.160639 4 C px 69 -1.106646 3 N px 67 -0.982997 3 N pz 157 0.978863 6 N py 25 0.961595 1 C dxy 70 -0.952837 3 N py 39 -0.886898 2 O s Vector 178 Occ=0.000000D+00 E= 4.108637D+00 MO Center= 8.3D-01, 3.1D-01, 1.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 1.761925 6 N py 68 -1.344527 3 N s 10 1.247178 1 C s 25 1.191886 1 C dxy 97 1.104748 4 C s 155 -1.022461 6 N s 27 0.962527 1 C dyy 154 -0.961371 6 N pz 184 0.949051 7 N s 158 0.906843 6 N pz Vector 179 Occ=0.000000D+00 E= 4.137592D+00 MO Center= -2.9D-01, 1.8D-01, -1.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.231241 3 N s 97 -2.747879 4 C s 155 2.653112 6 N s 99 2.515029 4 C py 159 2.472507 6 N s 126 -2.369043 5 O s 69 2.061020 3 N px 156 -2.039142 6 N px 72 2.021095 3 N s 98 -2.019064 4 C px Vector 180 Occ=0.000000D+00 E= 4.177396D+00 MO Center= -4.4D-01, -1.5D+00, 2.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.901879 3 N py 25 -1.592445 1 C dxy 10 1.491086 1 C s 12 1.497740 1 C py 157 -1.384313 6 N py 206 1.368983 8 H s 184 -1.304150 7 N s 72 -1.172970 3 N s 226 1.037472 10 H s 188 -0.910182 7 N s Vector 181 Occ=0.000000D+00 E= 4.203795D+00 MO Center= 9.1D-03, 2.0D-01, -1.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.945248 6 N s 68 2.787265 3 N s 184 2.107899 7 N s 111 -2.010326 4 C dxx 101 1.900453 4 C s 93 -1.849885 4 C s 27 -1.831046 1 C dyy 225 -1.643291 10 H s 72 -1.634602 3 N s 159 -1.534325 6 N s Vector 182 Occ=0.000000D+00 E= 4.269657D+00 MO Center= -4.9D-01, -3.0D-01, 3.8D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 2.522799 4 C py 114 -2.320749 4 C dyy 155 2.312801 6 N s 68 2.160670 3 N s 70 1.986646 3 N py 10 1.844453 1 C s 95 1.568487 4 C py 83 1.523854 3 N dxy 24 -1.499301 1 C dxx 156 -1.499810 6 N px Vector 183 Occ=0.000000D+00 E= 4.308091D+00 MO Center= 4.8D-01, 5.6D-01, -8.6D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.944704 4 C s 68 4.711178 3 N s 69 3.292824 3 N px 156 -3.292125 6 N px 155 2.740230 6 N s 114 -2.653612 4 C dyy 99 2.417780 4 C py 10 -1.882791 1 C s 112 1.816557 4 C dxy 184 1.704159 7 N s Vector 184 Occ=0.000000D+00 E= 4.878557D+00 MO Center= 3.0D-01, 3.5D-02, 2.8D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.560292 7 N s 80 1.157505 3 N dyz 97 1.118786 4 C s 11 -1.080769 1 C px 167 0.991135 6 N dyz 185 -0.959213 7 N px 7 -0.924635 1 C px 6 -0.868460 1 C s 173 -0.844142 6 N dyz 68 -0.823208 3 N s Vector 185 Occ=0.000000D+00 E= 4.900539D+00 MO Center= 7.9D-01, -4.0D-01, 3.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.928434 7 N s 6 2.881291 1 C s 24 2.307209 1 C dxx 27 1.934686 1 C dyy 181 1.746599 7 N px 185 1.640194 7 N px 10 -1.626057 1 C s 39 -1.517719 2 O s 68 1.463053 3 N s 198 -1.436701 7 N dxx Vector 186 Occ=0.000000D+00 E= 4.906423D+00 MO Center= 1.1D+00, 1.8D-02, 6.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.253135 6 N dxz 194 1.041113 7 N dxz 171 -0.923030 6 N dxz 196 0.815065 7 N dyz 167 -0.768914 6 N dyz 200 -0.704285 7 N dxz 97 -0.690567 4 C s 73 0.562688 3 N px 216 0.470204 9 H s 202 -0.467557 7 N dyz Vector 187 Occ=0.000000D+00 E= 4.949728D+00 MO Center= 4.0D-01, -4.0D-01, 2.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.573916 1 C s 97 -1.645655 4 C s 6 -1.415686 1 C s 184 -1.413851 7 N s 155 1.318303 6 N s 196 1.245590 7 N dyz 93 1.161624 4 C s 83 -1.103102 3 N dxy 66 -1.078673 3 N py 202 -1.009507 7 N dyz Vector 188 Occ=0.000000D+00 E= 4.965237D+00 MO Center= 5.4D-01, -2.9D-01, 1.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.594476 1 C s 97 -1.979054 4 C s 155 1.763184 6 N s 184 -1.495314 7 N s 6 -1.131852 1 C s 66 -0.990599 3 N py 93 0.981012 4 C s 194 0.978627 7 N dxz 196 -0.877298 7 N dyz 83 -0.862828 3 N dxy Vector 189 Occ=0.000000D+00 E= 5.014328D+00 MO Center= 1.9D-01, 3.7D-01, 1.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -1.531466 4 C s 68 1.442322 3 N s 155 1.406779 6 N s 70 1.245140 3 N py 80 1.219061 3 N dyz 167 -1.171484 6 N dyz 157 -1.156640 6 N py 184 -1.155166 7 N s 86 -1.118070 3 N dyz 173 1.024763 6 N dyz Vector 190 Occ=0.000000D+00 E= 5.059577D+00 MO Center= -4.7D-01, 3.1D-02, -2.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.542648 7 N s 68 2.889036 3 N s 10 -2.190521 1 C s 69 1.492896 3 N px 78 1.321617 3 N dxz 84 -1.182604 3 N dxz 157 1.125650 6 N py 12 -1.064440 1 C py 186 0.909491 7 N py 97 -0.860285 4 C s Vector 191 Occ=0.000000D+00 E= 5.071773D+00 MO Center= 4.4D-01, 1.4D-01, 2.1D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.160396 7 N s 97 -1.797041 4 C s 68 1.304817 3 N s 157 1.272150 6 N py 10 -1.219001 1 C s 225 -1.053481 10 H s 215 -1.005896 9 H s 126 0.992841 5 O s 188 -0.957270 7 N s 171 -0.951559 6 N dxz Vector 192 Occ=0.000000D+00 E= 5.086267D+00 MO Center= 2.5D-01, 2.1D-01, 1.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.036461 7 N s 159 -1.674361 6 N s 157 -1.545071 6 N py 155 1.382797 6 N s 186 -1.329026 7 N py 184 -1.318679 7 N s 97 1.242436 4 C s 126 -1.098638 5 O s 68 -1.056134 3 N s 215 1.043574 9 H s Vector 193 Occ=0.000000D+00 E= 5.108580D+00 MO Center= -1.6D-01, 5.0D-01, -9.2D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.243010 3 N s 155 -2.083111 6 N s 215 1.866860 9 H s 10 1.645364 1 C s 69 1.513975 3 N px 184 -1.492739 7 N s 188 -1.473567 7 N s 159 1.351393 6 N s 65 1.214912 3 N px 82 -1.035161 3 N dxx Vector 194 Occ=0.000000D+00 E= 5.114036D+00 MO Center= -4.1D-01, -1.1D+00, -8.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.447963 3 N s 97 -1.998310 4 C s 10 -1.451401 1 C s 12 -1.373012 1 C py 184 1.177587 7 N s 185 -1.091990 7 N px 24 -1.021541 1 C dxx 69 0.999220 3 N px 64 -0.949873 3 N s 36 0.940256 2 O px Vector 195 Occ=0.000000D+00 E= 5.140539D+00 MO Center= 6.7D-01, 1.9D-01, 4.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.469129 6 N s 170 -2.099368 6 N dxy 157 1.826079 6 N py 126 1.693390 5 O s 14 -1.460123 1 C s 93 -1.441113 4 C s 68 -1.432532 3 N s 98 -1.374411 4 C px 156 -1.380435 6 N px 101 1.255896 4 C s Vector 196 Occ=0.000000D+00 E= 5.209305D+00 MO Center= -3.5D-01, 2.1D+00, -4.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.497816 5 O pz 121 -1.209458 5 O pz 129 -0.868827 5 O pz 10 0.723419 1 C s 97 0.594125 4 C s 84 -0.538033 3 N dxz 101 0.517639 4 C s 133 0.503001 5 O pz 171 0.494532 6 N dxz 104 -0.467508 4 C pz Vector 197 Occ=0.000000D+00 E= 5.227578D+00 MO Center= -3.0D-01, 1.6D-01, -1.7D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.606833 7 N s 83 -2.740286 3 N dxy 99 -2.114528 4 C py 126 1.817385 5 O s 170 -1.602662 6 N dxy 77 1.582655 3 N dxy 12 -1.436278 1 C py 157 1.242906 6 N py 199 -1.187573 7 N dxy 180 -1.082457 7 N s Vector 198 Occ=0.000000D+00 E= 5.274450D+00 MO Center= 8.8D-01, -1.5D-01, 4.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.870656 7 N s 155 5.803122 6 N s 159 -2.684326 6 N s 186 -2.549398 7 N py 12 2.155897 1 C py 39 2.128501 2 O s 199 1.808084 7 N dxy 188 1.796572 7 N s 190 1.386323 7 N py 193 -1.368062 7 N dxy Vector 199 Occ=0.000000D+00 E= 5.302903D+00 MO Center= 9.6D-01, 1.8D-01, 6.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.506555 6 N s 184 -2.152585 7 N s 99 1.990353 4 C py 186 -1.486363 7 N py 101 1.416222 4 C s 156 -1.345013 6 N px 130 -1.277303 5 O s 170 -1.108990 6 N dxy 188 1.085610 7 N s 126 -1.071702 5 O s Vector 200 Occ=0.000000D+00 E= 5.368004D+00 MO Center= -3.3D-01, -6.2D-01, -5.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.646231 7 N s 188 3.180076 7 N s 159 -2.994810 6 N s 101 2.698013 4 C s 11 -2.473040 1 C px 97 2.407910 4 C s 14 -2.257089 1 C s 185 -1.821216 7 N px 93 -1.674999 4 C s 83 1.554103 3 N dxy Vector 201 Occ=0.000000D+00 E= 5.390874D+00 MO Center= -4.7D-01, 9.8D-01, -5.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.736154 1 C s 188 -1.498161 7 N s 24 -1.374872 1 C dxx 6 -1.317602 1 C s 85 1.170724 3 N dyy 216 -1.158602 9 H s 65 1.061451 3 N px 123 -1.036013 5 O px 68 1.016750 3 N s 159 0.964542 6 N s Vector 202 Occ=0.000000D+00 E= 5.588363D+00 MO Center= 8.0D-01, -4.4D-01, 4.0D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.972012 7 N s 159 3.521025 6 N s 188 -3.300120 7 N s 155 -3.226634 6 N s 97 -2.455599 4 C s 101 -2.372542 4 C s 25 2.354558 1 C dxy 180 -1.822248 7 N s 14 1.646881 1 C s 225 1.565683 10 H s Vector 203 Occ=0.000000D+00 E= 5.719152D+00 MO Center= 1.1D-01, 8.5D-02, 1.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.512420 9 H s 159 -2.218328 6 N s 72 2.131311 3 N s 112 -1.954397 4 C dxy 225 -1.773512 10 H s 152 1.706423 6 N px 184 1.708282 7 N s 68 -1.640946 3 N s 65 1.562482 3 N px 10 -1.361627 1 C s Vector 204 Occ=0.000000D+00 E= 5.788140D+00 MO Center= 1.4D-01, 2.7D-01, 4.5D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.672802 7 N s 112 -2.018274 4 C dxy 159 -1.913221 6 N s 98 1.754688 4 C px 156 1.687316 6 N px 225 -1.477337 10 H s 25 -1.466528 1 C dxy 114 -1.469270 4 C dyy 170 1.465602 6 N dxy 83 1.446069 3 N dxy Vector 205 Occ=0.000000D+00 E= 5.827262D+00 MO Center= -3.5D-01, -1.0D+00, 1.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.790278 7 N s 25 1.638962 1 C dxy 38 -1.378828 2 O pz 112 1.164096 4 C dxy 205 1.060311 8 H s 12 1.029404 1 C py 11 0.988371 1 C px 58 -0.949780 2 O dzz 152 -0.904214 6 N px 82 0.890815 3 N dxx Vector 206 Occ=0.000000D+00 E= 5.937230D+00 MO Center= -1.3D-01, -5.8D-01, -1.3D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.050419 6 N s 27 -1.922848 1 C dyy 184 -1.708334 7 N s 7 1.647525 1 C px 112 1.636369 4 C dxy 11 1.592037 1 C px 68 1.471317 3 N s 188 -1.410359 7 N s 114 -1.378137 4 C dyy 170 1.274261 6 N dxy Vector 207 Occ=0.000000D+00 E= 5.972921D+00 MO Center= 1.7D-01, 4.2D-01, 3.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.920643 3 N s 225 2.925934 10 H s 215 -2.593961 9 H s 155 -2.508973 6 N s 170 -1.931884 6 N dxy 82 1.675880 3 N dxx 156 -1.557294 6 N px 226 1.504294 10 H s 160 -1.389876 6 N px 159 1.330414 6 N s Vector 208 Occ=0.000000D+00 E= 6.176716D+00 MO Center= -4.5D-01, -1.7D+00, -9.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -1.832670 2 O py 25 1.810188 1 C dxy 27 1.647566 1 C dyy 155 -1.587244 6 N s 68 -1.554671 3 N s 8 -1.456599 1 C py 33 1.062665 2 O py 10 1.030943 1 C s 7 -0.984632 1 C px 93 0.974026 4 C s Vector 209 Occ=0.000000D+00 E= 6.619208D+00 MO Center= -3.3D-01, 1.8D+00, -4.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.567856 4 C dyy 95 2.951113 4 C py 124 2.438207 5 O py 93 2.331579 4 C s 112 -1.930582 4 C dxy 126 -1.901562 5 O s 143 -1.748942 5 O dyy 128 1.589163 5 O py 155 -1.571985 6 N s 159 1.403955 6 N s Vector 210 Occ=0.000000D+00 E= 6.843180D+00 MO Center= -4.4D-01, 2.1D+00, -6.7D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.827440 5 O dxz 142 -0.957484 5 O dxz 113 0.486773 4 C dxz 138 0.481566 5 O dyz 49 0.413201 2 O dxz 144 -0.251889 5 O dyz 55 -0.242185 2 O dxz 51 -0.214482 2 O dyz 86 0.185094 3 N dyz 71 0.169115 3 N pz Vector 211 Occ=0.000000D+00 E= 6.878093D+00 MO Center= -6.9D-01, -1.9D+00, -1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.738112 2 O dxz 55 -1.058568 2 O dxz 51 -0.673885 2 O dyz 25 -0.618287 1 C dxy 136 -0.484100 5 O dxz 70 0.420419 3 N py 26 0.416514 1 C dxz 57 0.417200 2 O dyz 99 0.329070 4 C py 12 0.324843 1 C py Vector 212 Occ=0.000000D+00 E= 6.907998D+00 MO Center= -4.2D-01, 2.3D+00, -6.1D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.371114 4 C dyy 126 -1.063202 5 O s 112 -1.049625 4 C dxy 134 -0.928922 5 O dxx 139 0.889212 5 O dzz 95 0.883140 4 C py 159 0.793302 6 N s 93 0.712890 4 C s 99 0.686743 4 C py 188 -0.670230 7 N s Vector 213 Occ=0.000000D+00 E= 7.021942D+00 MO Center= -6.9D-01, -1.9D+00, -1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.311420 2 O s 51 -1.222058 2 O dyz 42 0.896393 2 O pz 57 0.896796 2 O dyz 49 -0.834862 2 O dxz 205 -0.816841 8 H s 25 -0.733782 1 C dxy 27 -0.691331 1 C dyy 52 -0.691868 2 O dzz 55 0.612371 2 O dxz Vector 214 Occ=0.000000D+00 E= 7.091207D+00 MO Center= -4.4D-01, 2.1D+00, -6.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.891012 5 O dyz 144 -1.421835 5 O dyz 115 -1.013202 4 C dyz 129 0.545718 5 O pz 39 -0.494082 2 O s 184 0.477042 7 N s 136 -0.465732 5 O dxz 25 0.431222 1 C dxy 142 0.351464 5 O dxz 51 0.296255 2 O dyz Vector 215 Occ=0.000000D+00 E= 7.145399D+00 MO Center= -7.0D-01, -2.1D+00, -1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.594161 2 O dxy 184 -1.498073 7 N s 54 -1.399136 2 O dxy 27 1.220743 1 C dyy 25 -1.112191 1 C dxy 39 -0.873147 2 O s 126 -0.869428 5 O s 24 -0.841188 1 C dxx 180 0.838288 7 N s 40 -0.814227 2 O px Vector 216 Occ=0.000000D+00 E= 7.244193D+00 MO Center= -6.7D-01, -1.6D+00, -1.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.905135 2 O s 205 -1.439778 8 H s 6 -1.347335 1 C s 12 1.277166 1 C py 27 -1.255621 1 C dyy 126 1.248405 5 O s 25 -1.235316 1 C dxy 41 1.159846 2 O py 42 1.015500 2 O pz 159 -1.011996 6 N s Vector 217 Occ=0.000000D+00 E= 7.308972D+00 MO Center= -4.1D-01, 2.3D+00, -6.0D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.605659 4 C dxy 135 -1.724713 5 O dxy 141 1.650357 5 O dxy 127 -0.993692 5 O px 111 -0.787455 4 C dxx 184 -0.755494 7 N s 39 -0.644780 2 O s 151 0.635089 6 N s 64 -0.631686 3 N s 68 0.579460 3 N s Vector 218 Occ=0.000000D+00 E= 7.338165D+00 MO Center= -4.7D-01, 1.4D+00, -7.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.621938 5 O s 99 -3.074267 4 C py 39 -3.054524 2 O s 114 -2.796069 4 C dyy 128 -2.799299 5 O py 184 2.424652 7 N s 159 -2.156895 6 N s 12 -1.934662 1 C py 111 -1.817180 4 C dxx 93 -1.682232 4 C s Vector 219 Occ=0.000000D+00 E= 7.441117D+00 MO Center= -7.0D-01, -2.0D+00, -1.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.165275 2 O s 126 -2.636294 5 O s 41 2.493370 2 O py 12 2.140903 1 C py 27 -1.609452 1 C dyy 6 -1.563780 1 C s 14 1.550306 1 C s 101 -1.393601 4 C s 99 1.371985 4 C py 58 -1.244267 2 O dzz Vector 220 Occ=0.000000D+00 E= 8.780573D+00 MO Center= -1.7D-01, -8.2D-01, -3.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.923060 1 C s 6 5.541403 1 C s 97 3.325482 4 C s 18 -3.090511 1 C dxx 23 -3.098050 1 C dzz 21 -3.063337 1 C dyy 24 -3.022903 1 C dxx 27 -3.004446 1 C dyy 29 -2.893591 1 C dzz 188 -2.000308 7 N s Vector 221 Occ=0.000000D+00 E= 8.879746D+00 MO Center= -1.4D-01, 1.1D+00, -2.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.969014 4 C s 93 5.473641 4 C s 159 -3.710695 6 N s 114 -3.220758 4 C dyy 188 3.133554 7 N s 108 -3.071467 4 C dyy 110 -3.024813 4 C dzz 105 -2.993998 4 C dxx 116 -2.839181 4 C dzz 111 -2.793526 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.272593D+01 MO Center= 1.1D+00, -1.7D-01, 6.2D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.036932 7 N s 155 -5.888048 6 N s 188 -5.093231 7 N s 180 4.934421 7 N s 159 4.458521 6 N s 151 -3.848561 6 N s 14 2.883912 1 C s 101 -2.614766 4 C s 197 -2.508911 7 N dzz 192 -2.496317 7 N dxx Vector 223 Occ=0.000000D+00 E= 1.279928D+01 MO Center= -9.3D-01, 1.1D-01, -3.1D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.417088 3 N s 64 6.487405 3 N s 81 -3.261830 3 N dzz 79 -3.221795 3 N dyy 76 -3.198215 3 N dxx 82 -2.962259 3 N dxx 85 -2.895472 3 N dyy 87 -2.785667 3 N dzz 72 -1.946567 3 N s 60 -1.879798 3 N s Vector 224 Occ=0.000000D+00 E= 1.286627D+01 MO Center= 1.1D+00, 7.4D-02, 6.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.257462 6 N s 155 4.997568 6 N s 180 4.596930 7 N s 184 3.937980 7 N s 166 -2.538842 6 N dyy 168 -2.496147 6 N dzz 163 -2.456211 6 N dxx 172 -2.147926 6 N dyy 195 -2.133605 7 N dyy 169 -2.063775 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.768211D+01 MO Center= -6.8D-01, -1.6D+00, -1.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.107539 2 O s 39 5.992252 2 O s 47 -3.084961 2 O dxx 50 -3.077291 2 O dyy 52 -3.066031 2 O dzz 122 3.009362 5 O s 43 -2.600585 2 O s 56 -2.589246 2 O dyy 53 -2.572045 2 O dxx 58 -2.578003 2 O dzz Vector 226 Occ=0.000000D+00 E= 1.778308D+01 MO Center= -4.7D-01, 1.7D+00, -7.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.895566 5 O s 122 6.860786 5 O s 39 -3.292146 2 O s 137 -3.090060 5 O dyy 134 -3.070349 5 O dxx 139 -3.076604 5 O dzz 35 -2.843941 2 O s 99 -2.787926 4 C py 140 -2.738534 5 O dxx 145 -2.731307 5 O dzz Vector 227 Occ=0.000000D+00 E= 3.575913D+01 MO Center= -1.2D-01, 7.9D-01, -2.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.072729 4 C s 93 4.677555 4 C s 159 -4.485016 6 N s 10 -4.186449 1 C s 89 -4.132911 4 C s 188 3.999418 7 N s 111 -3.088059 4 C dxx 114 -3.092366 4 C dyy 116 -3.032609 4 C dzz 110 -2.608343 4 C dzz Vector 228 Occ=0.000000D+00 E= 3.580674D+01 MO Center= -1.6D-01, -5.6D-01, -3.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.638048 1 C s 97 6.099525 4 C s 6 4.764646 1 C s 2 -4.140628 1 C s 29 -3.071173 1 C dzz 27 -2.939016 1 C dyy 24 -2.850149 1 C dxx 23 -2.610556 1 C dzz 72 -2.527557 3 N s 18 -2.513360 1 C dxx Vector 229 Occ=0.000000D+00 E= 5.020341D+01 MO Center= 8.4D-01, -3.0D-01, 4.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.898290 7 N s 180 4.222739 7 N s 188 -3.591475 7 N s 176 -3.520274 7 N s 155 3.054659 6 N s 151 2.757977 6 N s 68 2.725712 3 N s 147 -2.187317 6 N s 201 -2.186715 7 N dyy 203 -2.131207 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.113426D+01 MO Center= 4.5D-01, -3.3D-02, 3.5D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.650447 7 N s 155 -5.833464 6 N s 68 -5.285252 3 N s 188 -5.155703 7 N s 159 4.187997 6 N s 101 -2.909709 4 C s 180 2.895976 7 N s 64 -2.713375 3 N s 176 -2.704725 7 N s 14 2.631651 1 C s Vector 231 Occ=0.000000D+00 E= 5.127313D+01 MO Center= -4.0D-02, 3.5D-01, 2.4D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.939266 3 N s 155 -5.801768 6 N s 159 4.248958 6 N s 64 3.684400 3 N s 60 -3.375240 3 N s 151 -3.165715 6 N s 147 2.986799 6 N s 72 -2.499581 3 N s 82 -2.464942 3 N dxx 188 -2.387957 7 N s Vector 232 Occ=0.000000D+00 E= 6.707392D+01 MO Center= -5.5D-01, 3.7D-01, -1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.546189 5 O s 39 3.895680 2 O s 122 3.840629 5 O s 35 3.522689 2 O s 118 -3.253904 5 O s 31 -2.876695 2 O s 117 2.036127 5 O s 43 -1.949974 2 O s 140 -1.914472 5 O dxx 145 -1.914410 5 O dzz Vector 233 Occ=0.000000D+00 E= 6.742794D+01 MO Center= -5.9D-01, -2.1D-01, -1.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -6.075913 5 O s 39 5.584401 2 O s 35 3.844406 2 O s 31 -3.280115 2 O s 122 -3.236695 5 O s 118 2.891690 5 O s 184 -2.775723 7 N s 99 2.462637 4 C py 43 -2.307416 2 O s 155 2.263295 6 N s center of mass -------------- x = -0.09528254 y = 0.07646652 z = -0.04997420 moments of inertia (a.u.) ------------------ 800.081774181115 -41.149325537534 -18.034353661987 -41.149325537534 242.667974361089 -8.901443517112 -18.034353661987 -8.901443517112 1034.248099269006 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.355934 2.564726 2.564726 -5.485386 1 0 1 0 -1.037509 -1.792808 -1.792808 2.548106 1 0 0 1 0.423788 1.255884 1.255884 -2.087981 2 2 0 0 -25.143858 -79.793368 -79.793368 134.442878 2 1 1 0 5.253054 -11.037059 -11.037059 27.327172 2 1 0 1 -0.312157 -4.947819 -4.947819 9.583482 2 0 2 0 -34.979399 -224.125629 -224.125629 413.271859 2 0 1 1 -3.068125 -2.080493 -2.080493 1.092861 2 0 0 2 -29.013956 -16.124751 -16.124751 3.235546 Line search: step= 1.00 grad=-7.8D-04 hess= 7.2D-04 energy= -392.701542 mode=downhill new step= 0.54 predicted energy= -392.701697 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 8 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.17016845 -1.00820687 -0.03814955 2 O 8.0000 -0.70058544 -2.23796124 -0.17456399 3 N 7.0000 -0.95940240 0.11135174 -0.03542014 4 C 6.0000 -0.11886807 1.23096824 -0.01683093 5 O 8.0000 -0.42253777 2.39398408 -0.05899382 6 N 7.0000 1.11575488 0.64178261 0.07997986 7 N 7.0000 1.08255123 -0.73521783 0.04239974 8 H 1.0000 -0.79250788 -2.66598839 0.68411390 9 H 1.0000 -1.93207260 0.14930567 -0.28719493 10 H 1.0000 1.99684242 1.12023012 0.07230867 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.2095885816 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -5.2432655415 2.4825593045 -2.1172519324 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 827.6 Time prior to 1st pass: 827.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7012862680 -6.95D+02 2.67D-04 2.97D-03 834.5 d= 0,ls=0.0,diis 2 -392.7016754161 -3.89D-04 5.55D-05 1.14D-04 841.4 d= 0,ls=0.0,diis 3 -392.7016867856 -1.14D-05 2.54D-05 9.26D-05 848.2 d= 0,ls=0.0,diis 4 -392.7016951462 -8.36D-06 8.92D-06 8.52D-06 855.3 d= 0,ls=0.0,diis 5 -392.7016961635 -1.02D-06 2.80D-06 7.98D-07 862.3 d= 0,ls=0.0,diis 6 -392.7016962541 -9.07D-08 1.19D-06 7.97D-08 869.2 Total DFT energy = -392.701696254126 One electron energy = -1133.561252627711 Coulomb energy = 488.467082976222 Exchange-Corr. energy = -49.817115184223 Nuclear repulsion energy = 302.209588581587 Numeric. integr. density = 51.999998223460 Total iterative time = 41.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.969466D+01 MO Center= -7.0D-01, -2.2D+00, -1.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553977 2 O s 31 0.464427 2 O s 39 0.025161 2 O s Vector 2 Occ=2.000000D+00 E=-1.960452D+01 MO Center= -4.2D-01, 2.4D+00, -5.9D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553963 5 O s 118 0.464540 5 O s 126 0.029508 5 O s Vector 3 Occ=2.000000D+00 E=-1.482680D+01 MO Center= 1.1D+00, 6.4D-01, 8.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560353 6 N s 147 0.458808 6 N s 155 0.038802 6 N s Vector 4 Occ=2.000000D+00 E=-1.481928D+01 MO Center= -9.6D-01, 1.1D-01, -3.5D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560345 3 N s 60 0.458808 3 N s 68 0.037183 3 N s Vector 5 Occ=2.000000D+00 E=-1.479865D+01 MO Center= 1.1D+00, -7.3D-01, 4.2D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560360 7 N s 176 0.458781 7 N s 184 0.041388 7 N s 188 -0.030342 7 N s Vector 6 Occ=2.000000D+00 E=-1.069176D+01 MO Center= -1.2D-01, 1.2D+00, -1.7D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566466 4 C s 89 0.453279 4 C s 97 0.067716 4 C s 93 0.026877 4 C s Vector 7 Occ=2.000000D+00 E=-1.069097D+01 MO Center= -1.7D-01, -1.0D+00, -3.8D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566468 1 C s 2 0.453232 1 C s 10 0.067417 1 C s 6 0.027976 1 C s Vector 8 Occ=2.000000D+00 E=-1.251102D+00 MO Center= -2.4D-01, -1.0D+00, -2.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.353585 2 O s 39 0.217093 2 O s 6 0.210927 1 C s 64 0.178102 3 N s 180 0.168081 7 N s 151 0.166886 6 N s 93 0.123504 4 C s 31 -0.121031 2 O s 10 0.090602 1 C s 2 -0.087295 1 C s Vector 9 Occ=2.000000D+00 E=-1.207892D+00 MO Center= -2.0D-01, -1.7D-01, -1.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.329464 2 O s 39 0.239052 2 O s 122 -0.224871 5 O s 151 -0.205230 6 N s 93 -0.194965 4 C s 126 -0.170958 5 O s 64 -0.126670 3 N s 31 -0.113031 2 O s 180 -0.104061 7 N s 89 0.083760 4 C s Vector 10 Occ=2.000000D+00 E=-1.151359D+00 MO Center= -2.6D-02, 1.1D+00, -1.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.390290 5 O s 126 0.259952 5 O s 180 -0.202921 7 N s 151 -0.171867 6 N s 35 0.136486 2 O s 118 -0.134410 5 O s 93 0.113097 4 C s 95 0.110809 4 C py 91 0.094526 4 C py 124 -0.088027 5 O py Vector 11 Occ=2.000000D+00 E=-1.047701D+00 MO Center= -3.0D-01, 1.1D-01, -3.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.424046 3 N s 151 -0.229542 6 N s 68 0.178616 3 N s 180 -0.168867 7 N s 60 -0.145613 3 N s 155 -0.121995 6 N s 59 -0.093777 3 N s 184 -0.085672 7 N s 147 0.080940 6 N s 122 -0.078571 5 O s Vector 12 Occ=2.000000D+00 E=-9.408639D-01 MO Center= 5.9D-01, 3.7D-03, 2.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.299982 6 N s 180 -0.298214 7 N s 6 -0.219423 1 C s 155 0.146532 6 N s 93 0.136545 4 C s 122 -0.137060 5 O s 184 -0.125395 7 N s 35 0.101278 2 O s 147 -0.101091 6 N s 176 0.100002 7 N s Vector 13 Occ=2.000000D+00 E=-7.684972D-01 MO Center= 6.9D-02, 2.1D-01, -8.4D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.261006 4 C s 152 -0.190759 6 N px 65 0.147745 3 N px 225 -0.142391 10 H s 148 -0.131050 6 N px 215 -0.128136 9 H s 66 0.114262 3 N py 151 -0.107394 6 N s 95 -0.106504 4 C py 155 -0.104525 6 N s Vector 14 Occ=2.000000D+00 E=-7.529840D-01 MO Center= -3.1D-01, -7.1D-01, -1.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.280950 1 C s 37 0.180613 2 O py 180 -0.177638 7 N s 153 0.131625 6 N py 66 -0.130019 3 N py 94 0.124217 4 C px 33 0.122008 2 O py 41 0.107903 2 O py 205 -0.104105 8 H s 68 -0.100129 3 N s Vector 15 Occ=2.000000D+00 E=-6.773332D-01 MO Center= -5.1D-01, -5.9D-01, -3.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 -0.200681 3 N py 8 0.195407 1 C py 93 -0.157529 4 C s 62 -0.132793 3 N py 4 0.128670 1 C py 36 -0.119141 2 O px 126 0.117514 5 O s 122 0.114408 5 O s 65 0.113535 3 N px 37 -0.111329 2 O py Vector 16 Occ=2.000000D+00 E=-6.314410D-01 MO Center= 1.4D-01, -5.9D-01, 8.3D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.195909 6 N py 38 0.165290 2 O pz 182 -0.162743 7 N py 149 0.128887 6 N py 7 0.119442 1 C px 39 -0.119264 2 O s 205 0.119828 8 H s 34 0.112892 2 O pz 181 -0.111479 7 N px 42 0.109767 2 O pz Vector 17 Occ=2.000000D+00 E=-6.010682D-01 MO Center= -7.5D-02, 3.8D-01, -1.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.195038 6 N px 94 -0.184806 4 C px 65 0.173977 3 N px 215 -0.162938 9 H s 148 0.130367 6 N px 225 0.126271 10 H s 90 -0.123280 4 C px 61 0.115990 3 N px 156 0.115191 6 N px 67 0.111178 3 N pz Vector 18 Occ=2.000000D+00 E=-5.848389D-01 MO Center= 2.2D-01, 3.0D-03, -8.5D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.145254 6 N px 225 0.140356 10 H s 96 -0.132501 4 C pz 37 -0.131130 2 O py 154 -0.126389 6 N pz 65 0.122436 3 N px 183 -0.115378 7 N pz 67 -0.114501 3 N pz 8 0.111092 1 C py 9 -0.109321 1 C pz Vector 19 Occ=2.000000D+00 E=-5.362611D-01 MO Center= -3.1D-01, -9.8D-02, -9.8D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.219760 2 O pz 39 -0.180595 2 O s 126 -0.173129 5 O s 42 0.165741 2 O pz 124 -0.165891 5 O py 34 0.149818 2 O pz 96 -0.137006 4 C pz 93 0.132983 4 C s 122 -0.131065 5 O s 37 0.130173 2 O py Vector 20 Occ=2.000000D+00 E=-5.295175D-01 MO Center= -4.6D-01, 1.1D+00, -1.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 0.261543 5 O py 126 0.260409 5 O s 122 0.209110 5 O s 95 -0.190727 4 C py 120 0.185492 5 O py 128 0.169017 5 O py 93 -0.135435 4 C s 38 0.133560 2 O pz 91 -0.123635 4 C py 36 0.112739 2 O px Vector 21 Occ=2.000000D+00 E=-4.512693D-01 MO Center= -5.1D-01, -1.6D+00, -1.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.374244 2 O px 40 0.337738 2 O px 32 0.252043 2 O px 37 -0.127904 2 O py 41 -0.126035 2 O py 97 0.100075 4 C s 182 0.097079 7 N py 180 -0.093840 7 N s 33 -0.086251 2 O py 153 -0.084393 6 N py Vector 22 Occ=2.000000D+00 E=-4.416120D-01 MO Center= 9.8D-02, 5.2D-01, -3.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.251529 5 O pz 129 0.213010 5 O pz 183 -0.208762 7 N pz 187 -0.170678 7 N pz 121 0.168266 5 O pz 96 0.161113 4 C pz 179 -0.134944 7 N pz 154 -0.115623 6 N pz 9 -0.113427 1 C pz 38 0.106591 2 O pz Vector 23 Occ=2.000000D+00 E=-4.259731D-01 MO Center= 7.6D-01, -1.6D-01, 1.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.264708 7 N px 180 0.239433 7 N s 185 0.220471 7 N px 184 0.218344 7 N s 177 0.185848 7 N px 123 0.154849 5 O px 182 -0.143815 7 N py 6 -0.137796 1 C s 127 0.132010 5 O px 151 -0.122818 6 N s Vector 24 Occ=2.000000D+00 E=-4.042447D-01 MO Center= -2.0D-01, 1.3D-01, 2.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.312273 3 N pz 71 0.280593 3 N pz 154 -0.232129 6 N pz 158 -0.209655 6 N pz 63 0.201526 3 N pz 150 -0.148902 6 N pz 9 0.113795 1 C pz 69 -0.088235 3 N px 38 -0.081270 2 O pz 13 0.078711 1 C pz Vector 25 Occ=2.000000D+00 E=-3.566258D-01 MO Center= -1.3D-01, 1.5D+00, -3.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.353431 5 O px 127 0.321593 5 O px 119 0.239676 5 O px 184 -0.164836 7 N s 66 0.139164 3 N py 112 0.139222 4 C dxy 159 -0.122783 6 N s 181 -0.107743 7 N px 182 0.103626 7 N py 152 0.097437 6 N px Vector 26 Occ=2.000000D+00 E=-2.971909D-01 MO Center= 2.9D-01, 4.1D-01, 1.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 -0.240623 6 N pz 154 -0.233175 6 N pz 125 0.228209 5 O pz 183 0.215456 7 N pz 129 0.210732 5 O pz 187 0.209406 7 N pz 9 0.182740 1 C pz 13 0.168426 1 C pz 121 0.153203 5 O pz 150 -0.152046 6 N pz Vector 27 Occ=0.000000D+00 E=-1.807878D-02 MO Center= -1.3D+00, -2.2D+00, 9.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.548453 7 N s 207 -1.554268 8 H s 101 1.219092 4 C s 16 -1.139347 1 C py 14 -0.949019 1 C s 217 -0.874637 9 H s 72 0.784128 3 N s 103 -0.439122 4 C py 159 -0.380956 6 N s 15 -0.315177 1 C px Vector 28 Occ=0.000000D+00 E= 5.416229D-03 MO Center= 5.7D-01, 3.2D-01, -5.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.708598 10 H s 217 1.252264 9 H s 207 -1.175186 8 H s 188 -1.042950 7 N s 160 -0.839480 6 N px 72 -0.695768 3 N s 226 0.600425 10 H s 14 0.592966 1 C s 161 -0.572994 6 N py 16 -0.546699 1 C py Vector 29 Occ=0.000000D+00 E= 1.174234D-02 MO Center= -2.4D-01, 3.2D-01, -1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.344286 9 H s 227 -1.947965 10 H s 188 1.640622 7 N s 73 1.507343 3 N px 14 -1.444859 1 C s 160 1.355204 6 N px 159 -0.883403 6 N s 216 0.769884 9 H s 102 0.697512 4 C px 226 -0.685020 10 H s Vector 30 Occ=0.000000D+00 E= 3.981742D-02 MO Center= -3.1D-01, -6.2D-01, 2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.640795 1 C s 16 2.653382 1 C py 72 -1.807064 3 N s 159 1.673098 6 N s 17 1.427561 1 C pz 97 1.266242 4 C s 188 -1.244423 7 N s 103 1.084310 4 C py 73 -0.993119 3 N px 190 -0.957413 7 N py Vector 31 Occ=0.000000D+00 E= 4.820652D-02 MO Center= 7.1D-02, -5.8D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.969438 1 C s 101 4.814272 4 C s 72 -2.840757 3 N s 188 -2.825991 7 N s 159 -2.052140 6 N s 10 1.795830 1 C s 207 -1.439058 8 H s 227 -1.418775 10 H s 15 1.321323 1 C px 97 1.308124 4 C s Vector 32 Occ=0.000000D+00 E= 5.306545D-02 MO Center= 1.7D-01, -2.9D-01, -2.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -1.052449 5 O s 16 0.976151 1 C py 101 0.863476 4 C s 103 0.805994 4 C py 206 0.709709 8 H s 17 -0.655224 1 C pz 191 0.582572 7 N pz 97 0.552621 4 C s 13 -0.542548 1 C pz 75 0.473921 3 N pz Vector 33 Occ=0.000000D+00 E= 6.119336D-02 MO Center= 4.8D-01, 4.3D-02, -3.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.212969 1 C px 188 -2.942434 7 N s 16 -2.031318 1 C py 72 1.841489 3 N s 130 1.734415 5 O s 103 -1.704498 4 C py 217 1.589894 9 H s 101 -1.518899 4 C s 102 -1.277178 4 C px 14 -1.064427 1 C s Vector 34 Occ=0.000000D+00 E= 6.387241D-02 MO Center= -1.1D+00, 8.0D-02, 8.2D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.480160 3 N s 15 3.782468 1 C px 14 -3.161997 1 C s 103 2.543107 4 C py 130 -2.037753 5 O s 207 1.682911 8 H s 102 -1.614735 4 C px 101 -1.586538 4 C s 74 -1.546162 3 N py 159 1.432173 6 N s Vector 35 Occ=0.000000D+00 E= 7.745251D-02 MO Center= -2.4D-01, 1.7D-01, 3.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.219784 1 C py 101 -3.040063 4 C s 14 2.572633 1 C s 188 -2.188179 7 N s 72 -2.110255 3 N s 159 1.901772 6 N s 104 -1.879569 4 C pz 17 1.598797 1 C pz 190 -1.086819 7 N py 43 0.907918 2 O s Vector 36 Occ=0.000000D+00 E= 8.576471D-02 MO Center= -1.2D-01, 9.0D-01, 1.3D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.623181 1 C py 101 -2.533242 4 C s 159 2.273582 6 N s 102 -1.527463 4 C px 72 -1.474588 3 N s 43 1.367813 2 O s 104 -1.294691 4 C pz 207 1.200400 8 H s 188 -1.169243 7 N s 130 0.866936 5 O s Vector 37 Occ=0.000000D+00 E= 9.716501D-02 MO Center= -2.9D-01, -2.6D-01, 6.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.970336 1 C s 101 -8.657142 4 C s 159 5.472226 6 N s 188 -5.033656 7 N s 103 4.784321 4 C py 72 3.925300 3 N s 207 -3.024290 8 H s 160 -2.554312 6 N px 43 -2.213863 2 O s 161 -1.924027 6 N py Vector 38 Occ=0.000000D+00 E= 1.052386D-01 MO Center= -2.9D-01, 8.1D-01, 2.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.265429 6 N s 102 7.068990 4 C px 14 -5.024781 1 C s 72 4.970471 3 N s 101 4.047974 4 C s 217 3.738904 9 H s 15 3.157406 1 C px 227 -2.919796 10 H s 43 1.894782 2 O s 73 -1.107100 3 N px Vector 39 Occ=0.000000D+00 E= 1.192450D-01 MO Center= 1.8D-01, -2.7D-01, -8.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -20.821948 4 C s 14 19.095998 1 C s 188 -16.862547 7 N s 159 14.179875 6 N s 16 11.187545 1 C py 103 8.339371 4 C py 190 -4.197088 7 N py 161 -4.145003 6 N py 43 2.993441 2 O s 207 2.693592 8 H s Vector 40 Occ=0.000000D+00 E= 1.336417D-01 MO Center= -5.1D-01, 5.4D-02, -7.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.995898 4 C s 73 -3.867572 3 N px 14 -3.258076 1 C s 10 2.090285 1 C s 16 -2.037230 1 C py 160 -1.884508 6 N px 217 -1.785323 9 H s 103 -1.711572 4 C py 216 -1.354861 9 H s 72 -1.190857 3 N s Vector 41 Occ=0.000000D+00 E= 1.432528D-01 MO Center= -1.8D+00, 1.6D-01, -2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.819454 6 N s 14 5.981853 1 C s 188 -4.942720 7 N s 73 -4.665766 3 N px 217 -4.184277 9 H s 16 3.832491 1 C py 10 2.913416 1 C s 101 -2.812563 4 C s 161 -2.165725 6 N py 72 -2.131049 3 N s Vector 42 Occ=0.000000D+00 E= 1.447291D-01 MO Center= 1.3D+00, 6.3D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.443232 1 C s 101 -10.125896 4 C s 16 4.315245 1 C py 161 4.243793 6 N py 160 4.044132 6 N px 103 3.479522 4 C py 188 2.935694 7 N s 227 -2.927354 10 H s 159 -2.690343 6 N s 74 2.036025 3 N py Vector 43 Occ=0.000000D+00 E= 1.543316D-01 MO Center= 1.4D+00, 4.7D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.122131 4 C s 188 -5.957218 7 N s 159 4.435979 6 N s 160 4.299447 6 N px 73 3.351090 3 N px 227 -3.194063 10 H s 14 -2.859342 1 C s 190 -2.860801 7 N py 97 2.039213 4 C s 16 -1.901772 1 C py Vector 44 Occ=0.000000D+00 E= 1.654394D-01 MO Center= -3.2D-01, -1.1D+00, -8.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.089985 6 N s 188 -4.903555 7 N s 16 3.883040 1 C py 14 -3.723963 1 C s 72 3.247556 3 N s 161 -2.791557 6 N py 190 -2.781163 7 N py 101 -2.603320 4 C s 15 2.565228 1 C px 206 2.453794 8 H s Vector 45 Occ=0.000000D+00 E= 1.872815D-01 MO Center= 1.0D-01, -7.2D-01, 5.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.674590 1 C s 101 -4.546814 4 C s 14 3.931863 1 C s 74 3.143446 3 N py 97 -2.366343 4 C s 102 2.189358 4 C px 188 2.069253 7 N s 190 1.605341 7 N py 189 1.547103 7 N px 207 -1.307067 8 H s Vector 46 Occ=0.000000D+00 E= 1.939962D-01 MO Center= 5.9D-01, -5.4D-01, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.530965 4 C s 188 3.640723 7 N s 189 -3.206653 7 N px 14 2.353847 1 C s 160 2.267520 6 N px 101 -2.191002 4 C s 15 1.996426 1 C px 190 1.804201 7 N py 73 -1.772137 3 N px 159 -1.682868 6 N s Vector 47 Occ=0.000000D+00 E= 2.017959D-01 MO Center= 7.3D-01, 8.5D-02, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.401700 6 N s 101 -2.878018 4 C s 162 -2.886144 6 N pz 72 2.830729 3 N s 97 -2.282110 4 C s 191 1.927788 7 N pz 104 1.450716 4 C pz 73 1.426854 3 N px 190 -1.134557 7 N py 43 -0.950686 2 O s Vector 48 Occ=0.000000D+00 E= 2.094619D-01 MO Center= -2.6D-01, -1.2D-01, 3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.128039 4 C s 72 -11.059049 3 N s 159 -7.208923 6 N s 97 4.091357 4 C s 16 -3.192363 1 C py 10 3.116427 1 C s 103 -3.072943 4 C py 216 2.289917 9 H s 43 -2.064195 2 O s 207 -1.741869 8 H s Vector 49 Occ=0.000000D+00 E= 2.303131D-01 MO Center= -4.3D-02, -2.1D-01, -8.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.331727 1 C py 14 3.428945 1 C s 190 -2.828352 7 N py 10 2.638235 1 C s 17 -2.562723 1 C pz 74 2.530786 3 N py 160 2.235486 6 N px 102 1.935167 4 C px 191 1.936610 7 N pz 73 -1.855629 3 N px Vector 50 Occ=0.000000D+00 E= 2.346884D-01 MO Center= -9.9D-02, -7.2D-01, 5.0D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.873152 1 C s 74 4.459754 3 N py 15 -3.444395 1 C px 190 -2.369646 7 N py 101 -2.340865 4 C s 17 2.216733 1 C pz 160 2.190081 6 N px 191 -2.163931 7 N pz 72 -1.932783 3 N s 10 1.799242 1 C s Vector 51 Occ=0.000000D+00 E= 2.368393D-01 MO Center= -9.8D-02, -2.6D-01, 2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -8.807292 6 N s 72 8.228888 3 N s 14 -4.781687 1 C s 101 4.374829 4 C s 16 -3.869434 1 C py 102 3.407938 4 C px 161 -3.362860 6 N py 226 2.797778 10 H s 190 2.377522 7 N py 73 1.915938 3 N px Vector 52 Occ=0.000000D+00 E= 2.461420D-01 MO Center= -1.9D-01, -1.2D+00, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.119960 6 N s 14 -8.036951 1 C s 16 -4.571122 1 C py 161 -4.372553 6 N py 10 -4.341651 1 C s 15 -3.813552 1 C px 188 -3.687521 7 N s 97 -3.647416 4 C s 190 -3.317164 7 N py 73 3.014571 3 N px Vector 53 Occ=0.000000D+00 E= 2.651263D-01 MO Center= -1.6D-02, 1.5D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.260543 6 N s 188 -6.758692 7 N s 73 -6.024450 3 N px 216 -5.601523 9 H s 226 -4.553876 10 H s 97 4.223676 4 C s 160 3.562788 6 N px 10 3.204157 1 C s 14 2.793026 1 C s 75 -1.954182 3 N pz Vector 54 Occ=0.000000D+00 E= 2.697292D-01 MO Center= 4.4D-02, -6.4D-01, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.197270 6 N s 188 -6.989174 7 N s 190 -5.556304 7 N py 161 -4.499291 6 N py 16 2.668209 1 C py 45 -2.322677 2 O py 15 -2.004906 1 C px 189 -1.910802 7 N px 97 1.799128 4 C s 206 -1.716249 8 H s Vector 55 Occ=0.000000D+00 E= 2.814772D-01 MO Center= -3.6D-01, -1.6D-01, -4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.787156 1 C s 188 -10.262929 7 N s 101 -6.413753 4 C s 74 5.151534 3 N py 206 -3.801477 8 H s 161 -3.421833 6 N py 46 3.036712 2 O pz 159 2.842676 6 N s 102 2.550216 4 C px 226 2.461490 10 H s Vector 56 Occ=0.000000D+00 E= 2.920004D-01 MO Center= -1.9D-01, 4.4D-01, 1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 20.043103 6 N s 188 -15.030094 7 N s 101 -9.650406 4 C s 14 8.473874 1 C s 72 -8.515828 3 N s 190 -6.412272 7 N py 16 6.169749 1 C py 216 3.785960 9 H s 10 3.012632 1 C s 184 2.738975 7 N s Vector 57 Occ=0.000000D+00 E= 3.002110D-01 MO Center= -2.6D-01, -3.4D-01, -5.4D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.240359 3 N s 101 -5.670945 4 C s 188 4.365652 7 N s 161 4.197110 6 N py 190 3.840036 7 N py 43 -3.275251 2 O s 130 -3.191852 5 O s 14 2.669471 1 C s 16 -2.495550 1 C py 97 -2.332945 4 C s Vector 58 Occ=0.000000D+00 E= 3.059818D-01 MO Center= 1.9D-01, 2.1D-01, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 20.228230 7 N s 159 -16.537208 6 N s 161 9.531548 6 N py 190 8.642311 7 N py 72 -5.195873 3 N s 73 3.997217 3 N px 102 -3.826529 4 C px 216 3.705326 9 H s 206 -3.670299 8 H s 16 -3.022376 1 C py Vector 59 Occ=0.000000D+00 E= 3.224634D-01 MO Center= 3.7D-02, 7.6D-01, -3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.562558 7 N s 159 -13.366516 6 N s 72 -6.639665 3 N s 190 6.415366 7 N py 43 3.964674 2 O s 10 -3.219504 1 C s 206 -3.159692 8 H s 161 3.082898 6 N py 46 2.889858 2 O pz 160 -2.592955 6 N px Vector 60 Occ=0.000000D+00 E= 3.274163D-01 MO Center= 5.0D-02, 3.7D-01, 5.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 14.214226 6 N s 101 -9.648070 4 C s 14 7.423286 1 C s 72 -6.935843 3 N s 188 -6.775311 7 N s 161 -6.696947 6 N py 73 -6.473763 3 N px 160 -5.964703 6 N px 16 4.587555 1 C py 103 4.283167 4 C py Vector 61 Occ=0.000000D+00 E= 3.389615D-01 MO Center= -3.8D-02, 1.2D+00, 1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 24.566455 6 N s 188 -21.505389 7 N s 190 -7.650112 7 N py 161 -7.184523 6 N py 101 -4.720369 4 C s 14 4.658966 1 C s 160 3.921166 6 N px 102 -3.807829 4 C px 131 2.943637 5 O px 97 -2.861946 4 C s Vector 62 Occ=0.000000D+00 E= 3.447474D-01 MO Center= -1.4D-01, 1.8D+00, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 29.196194 6 N s 188 -27.162380 7 N s 14 24.557783 1 C s 101 -23.888850 4 C s 103 11.912548 4 C py 16 9.816670 1 C py 190 -6.934117 7 N py 97 -6.003936 4 C s 161 -5.843826 6 N py 10 4.340728 1 C s Vector 63 Occ=0.000000D+00 E= 3.541115D-01 MO Center= 2.7D-01, 1.0D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.207580 7 N s 101 15.146829 4 C s 159 -12.241115 6 N s 14 -11.423329 1 C s 16 -10.224831 1 C py 160 -7.845404 6 N px 190 7.020241 7 N py 130 -6.062519 5 O s 103 -5.786666 4 C py 226 4.685094 10 H s Vector 64 Occ=0.000000D+00 E= 3.750796D-01 MO Center= -4.8D-01, -3.4D-01, -3.0D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -9.005205 4 C s 43 8.271190 2 O s 72 6.974287 3 N s 10 -5.982801 1 C s 159 -5.687639 6 N s 14 4.337180 1 C s 16 4.271578 1 C py 73 4.015407 3 N px 97 -3.938490 4 C s 102 3.505217 4 C px Vector 65 Occ=0.000000D+00 E= 3.889233D-01 MO Center= 5.6D-01, 1.2D-01, 8.3D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.520387 7 N s 43 -8.811037 2 O s 160 8.037517 6 N px 97 6.788936 4 C s 159 -6.672679 6 N s 101 5.475183 4 C s 72 5.346770 3 N s 226 -5.269396 10 H s 14 -4.147963 1 C s 161 3.846375 6 N py Vector 66 Occ=0.000000D+00 E= 4.112653D-01 MO Center= -5.7D-01, 4.0D-01, -1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.146118 2 O s 130 -10.579305 5 O s 74 7.533166 3 N py 188 6.488847 7 N s 159 -5.314100 6 N s 161 5.253026 6 N py 190 5.217499 7 N py 206 -4.977965 8 H s 132 4.159617 5 O py 160 -3.972432 6 N px Vector 67 Occ=0.000000D+00 E= 4.626222D-01 MO Center= -4.0D-01, 5.2D-02, -1.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.794448 6 N s 216 -4.741023 9 H s 188 -4.463519 7 N s 130 4.089387 5 O s 101 -3.881084 4 C s 68 -3.002519 3 N s 99 -2.943231 4 C py 226 -2.836757 10 H s 12 2.735902 1 C py 73 -2.738301 3 N px Vector 68 Occ=0.000000D+00 E= 5.042248D-01 MO Center= -1.3D-01, -8.8D-02, 2.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 21.217836 6 N s 188 -17.056678 7 N s 10 13.465911 1 C s 97 -10.056669 4 C s 14 8.739410 1 C s 101 -8.673728 4 C s 190 -7.089664 7 N py 161 -5.058119 6 N py 130 4.754441 5 O s 226 -4.507640 10 H s Vector 69 Occ=0.000000D+00 E= 5.150942D-01 MO Center= -5.7D-01, -1.5D+00, 3.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.254277 4 C s 10 4.483378 1 C s 206 -3.280123 8 H s 73 -2.986976 3 N px 14 2.221518 1 C s 74 -2.110226 3 N py 45 -2.046661 2 O py 43 -1.775711 2 O s 72 -1.762386 3 N s 217 -1.698398 9 H s Vector 70 Occ=0.000000D+00 E= 5.349625D-01 MO Center= 8.2D-02, -2.2D-02, -1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.166127 4 C s 10 12.167540 1 C s 72 -5.958733 3 N s 101 5.396786 4 C s 159 -4.681263 6 N s 93 -3.612427 4 C s 184 -3.374173 7 N s 14 3.332897 1 C s 188 -2.967230 7 N s 11 2.890033 1 C px Vector 71 Occ=0.000000D+00 E= 5.441293D-01 MO Center= -1.1D-01, -4.6D-01, 4.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.975661 1 C s 72 -5.953272 3 N s 97 3.613272 4 C s 6 -3.363726 1 C s 43 -3.312636 2 O s 101 3.248615 4 C s 216 2.658270 9 H s 68 -2.334553 3 N s 11 -2.070718 1 C px 14 1.929796 1 C s Vector 72 Occ=0.000000D+00 E= 5.847330D-01 MO Center= -2.4D-01, -5.6D-01, 1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.779027 6 N s 188 -9.191454 7 N s 10 5.854479 1 C s 101 -4.366610 4 C s 14 4.085915 1 C s 16 3.812879 1 C py 97 -2.874903 4 C s 206 2.805282 8 H s 184 -2.785554 7 N s 190 -2.752851 7 N py Vector 73 Occ=0.000000D+00 E= 6.032544D-01 MO Center= 2.2D-01, -2.3D-01, 7.5D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.595250 4 C s 101 7.161622 4 C s 159 -5.996378 6 N s 188 5.850513 7 N s 226 -3.790463 10 H s 160 3.549949 6 N px 14 -2.964394 1 C s 130 -2.923050 5 O s 161 2.906738 6 N py 190 2.908074 7 N py Vector 74 Occ=0.000000D+00 E= 6.054497D-01 MO Center= -2.0D-01, -8.3D-03, 4.0D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.075697 3 N s 14 -9.590618 1 C s 10 -8.016772 1 C s 68 6.882996 3 N s 99 6.291403 4 C py 97 -5.446609 4 C s 12 -4.469341 1 C py 159 4.356122 6 N s 43 -4.269410 2 O s 155 3.944122 6 N s Vector 75 Occ=0.000000D+00 E= 6.158324D-01 MO Center= -6.6D-02, -3.8D-01, 3.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.795081 7 N s 159 -6.078503 6 N s 97 5.440415 4 C s 72 5.342224 3 N s 10 -5.255162 1 C s 68 4.031562 3 N s 161 4.002622 6 N py 226 -3.967886 10 H s 190 3.930671 7 N py 14 -3.264555 1 C s Vector 76 Occ=0.000000D+00 E= 6.375813D-01 MO Center= -2.8D-02, -5.3D-01, -5.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.164987 4 C s 10 -8.455096 1 C s 188 6.869411 7 N s 99 -5.824225 4 C py 159 -5.714533 6 N s 68 -4.693842 3 N s 72 -4.344135 3 N s 155 -4.233462 6 N s 160 3.498188 6 N px 93 -2.994057 4 C s Vector 77 Occ=0.000000D+00 E= 6.567992D-01 MO Center= -2.6D-01, 7.8D-01, -2.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.883845 6 N s 216 7.056282 9 H s 97 -6.833601 4 C s 73 5.717805 3 N px 72 -5.331166 3 N s 102 -5.344918 4 C px 226 -4.877614 10 H s 161 4.458588 6 N py 98 -4.171059 4 C px 101 -3.803451 4 C s Vector 78 Occ=0.000000D+00 E= 6.673754D-01 MO Center= 3.2D-01, -4.7D-02, 2.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.627332 4 C s 188 6.353769 7 N s 11 -5.261459 1 C px 72 -4.012395 3 N s 101 3.897402 4 C s 184 3.710424 7 N s 130 -3.590957 5 O s 93 -3.052505 4 C s 160 3.011446 6 N px 226 -2.883712 10 H s Vector 79 Occ=0.000000D+00 E= 6.931695D-01 MO Center= -2.7D-01, -3.2D-01, 3.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.182042 3 N s 72 -2.750619 3 N s 14 2.640678 1 C s 74 1.520257 3 N py 10 1.425169 1 C s 100 -1.401330 4 C pz 216 1.364998 9 H s 64 -1.290550 3 N s 69 1.098144 3 N px 188 -1.050918 7 N s Vector 80 Occ=0.000000D+00 E= 7.130043D-01 MO Center= -6.8D-01, 2.9D-01, -7.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.524244 3 N s 10 -4.720542 1 C s 101 -4.291991 4 C s 155 -4.133436 6 N s 184 -3.191064 7 N s 69 2.970950 3 N px 12 -2.643116 1 C py 73 2.563198 3 N px 98 2.508122 4 C px 68 -2.246712 3 N s Vector 81 Occ=0.000000D+00 E= 7.183919D-01 MO Center= -2.9D-01, 4.3D-01, 2.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 6.127972 3 N s 68 4.379886 3 N s 73 3.732823 3 N px 97 -3.574977 4 C s 98 3.490634 4 C px 188 -3.302793 7 N s 155 -3.210402 6 N s 184 -2.932362 7 N s 99 2.643266 4 C py 216 2.653025 9 H s Vector 82 Occ=0.000000D+00 E= 7.287894D-01 MO Center= -1.3D-01, 9.0D-01, -3.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.869187 4 C s 43 -4.969946 2 O s 98 -4.848678 4 C px 10 4.604441 1 C s 12 -4.090188 1 C py 130 -4.024002 5 O s 160 -3.804586 6 N px 72 -3.654313 3 N s 226 3.007603 10 H s 184 2.847451 7 N s Vector 83 Occ=0.000000D+00 E= 7.491273D-01 MO Center= -1.7D-01, 1.5D-01, 2.8D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.481698 4 C s 14 -8.473632 1 C s 43 6.671341 2 O s 99 6.620005 4 C py 12 6.430200 1 C py 130 -5.512206 5 O s 159 -4.345979 6 N s 184 -3.678783 7 N s 155 3.651786 6 N s 70 3.293874 3 N py Vector 84 Occ=0.000000D+00 E= 7.622112D-01 MO Center= 6.1D-01, 1.8D-01, 2.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.714712 3 N s 188 -4.899173 7 N s 159 -4.138502 6 N s 72 3.825961 3 N s 184 3.156137 7 N s 155 2.954811 6 N s 11 2.649787 1 C px 101 1.967920 4 C s 69 1.921416 3 N px 99 1.916276 4 C py Vector 85 Occ=0.000000D+00 E= 7.729176D-01 MO Center= 1.7D-01, -3.2D-02, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.782502 6 N s 184 5.183054 7 N s 159 -3.426198 6 N s 188 -3.315909 7 N s 160 3.055314 6 N px 73 2.605090 3 N px 14 2.509039 1 C s 226 -2.429161 10 H s 43 -2.235717 2 O s 151 -2.076650 6 N s Vector 86 Occ=0.000000D+00 E= 7.919289D-01 MO Center= 7.6D-01, 1.4D-01, -9.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.619728 6 N s 97 -6.514414 4 C s 160 -4.035795 6 N px 188 -4.018206 7 N s 161 -3.646209 6 N py 226 3.306944 10 H s 10 -3.127784 1 C s 101 -3.142600 4 C s 184 2.832338 7 N s 155 -2.498877 6 N s Vector 87 Occ=0.000000D+00 E= 8.199013D-01 MO Center= -8.9D-02, 9.0D-03, -1.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.305523 3 N s 97 -5.933657 4 C s 10 -5.817977 1 C s 72 -3.748803 3 N s 14 -3.686310 1 C s 64 -3.423595 3 N s 101 3.438388 4 C s 184 -3.400114 7 N s 226 3.261504 10 H s 130 2.796514 5 O s Vector 88 Occ=0.000000D+00 E= 8.331386D-01 MO Center= 5.9D-02, 2.2D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.381515 1 C s 72 -8.189904 3 N s 184 -6.988865 7 N s 155 -6.179085 6 N s 160 -6.096757 6 N px 73 -6.015133 3 N px 159 5.392129 6 N s 68 4.505208 3 N s 216 -3.968782 9 H s 226 3.244248 10 H s Vector 89 Occ=0.000000D+00 E= 8.390658D-01 MO Center= 5.5D-01, -7.9D-01, 2.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.819206 7 N s 159 -12.558559 6 N s 97 7.098534 4 C s 101 6.760883 4 C s 14 -6.503957 1 C s 160 4.545486 6 N px 161 3.354857 6 N py 10 -3.280681 1 C s 68 -2.992449 3 N s 226 -2.626317 10 H s Vector 90 Occ=0.000000D+00 E= 8.594022D-01 MO Center= 4.2D-01, -5.5D-01, 2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.688048 6 N s 188 -10.715320 7 N s 14 5.957377 1 C s 10 5.682176 1 C s 101 -4.382145 4 C s 68 -3.608824 3 N s 155 -3.179206 6 N s 130 -2.329670 5 O s 190 -2.293052 7 N py 97 2.140421 4 C s Vector 91 Occ=0.000000D+00 E= 8.652992D-01 MO Center= 3.3D-01, -3.7D-02, 1.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.978301 6 N s 188 -10.124732 7 N s 101 -5.288671 4 C s 14 3.946908 1 C s 155 -3.863359 6 N s 184 2.987819 7 N s 161 -2.848474 6 N py 10 2.509114 1 C s 190 -2.507617 7 N py 160 -2.477643 6 N px Vector 92 Occ=0.000000D+00 E= 8.849036D-01 MO Center= 5.9D-01, -5.7D-01, 2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.539955 4 C s 155 -7.175119 6 N s 188 4.782252 7 N s 184 3.649308 7 N s 130 -3.392212 5 O s 156 3.162386 6 N px 186 2.423142 7 N py 226 -2.164370 10 H s 161 2.113390 6 N py 74 2.060861 3 N py Vector 93 Occ=0.000000D+00 E= 9.136144D-01 MO Center= 3.2D-01, -7.5D-01, -2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 13.833844 6 N s 188 -13.613244 7 N s 155 -8.812515 6 N s 184 8.222803 7 N s 101 -8.038906 4 C s 14 6.097704 1 C s 190 -5.279910 7 N py 16 4.775331 1 C py 10 -3.556030 1 C s 186 3.473563 7 N py Vector 94 Occ=0.000000D+00 E= 9.266269D-01 MO Center= -6.6D-02, -2.9D-01, -9.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.247347 7 N s 159 -6.956231 6 N s 39 4.397584 2 O s 98 4.174760 4 C px 97 3.834001 4 C s 155 -3.727953 6 N s 11 -3.662466 1 C px 14 -3.509520 1 C s 101 3.139198 4 C s 157 -2.918077 6 N py Vector 95 Occ=0.000000D+00 E= 9.425175D-01 MO Center= -2.1D-01, -2.9D-01, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 17.113004 7 N s 188 -11.330848 7 N s 159 9.966305 6 N s 155 -9.632255 6 N s 10 -8.039993 1 C s 14 8.045267 1 C s 101 -7.893822 4 C s 68 4.980745 3 N s 11 -4.751542 1 C px 12 -3.770646 1 C py Vector 96 Occ=0.000000D+00 E= 9.895810D-01 MO Center= 9.3D-02, -3.5D-01, 1.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.788625 6 N s 10 10.459814 1 C s 188 -9.222980 7 N s 43 -8.555632 2 O s 155 -8.487589 6 N s 68 -7.140742 3 N s 99 -6.868614 4 C py 97 5.424063 4 C s 130 5.153699 5 O s 190 -5.082738 7 N py Vector 97 Occ=0.000000D+00 E= 1.001145D+00 MO Center= -5.4D-02, 1.6D-01, -5.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.293224 7 N s 155 3.119616 6 N s 184 -3.068938 7 N s 159 -2.958189 6 N s 39 2.918078 2 O s 101 2.684405 4 C s 130 -2.215465 5 O s 69 1.832776 3 N px 14 -1.673589 1 C s 215 1.644447 9 H s Vector 98 Occ=0.000000D+00 E= 1.028793D+00 MO Center= -6.3D-02, -1.2D-01, -1.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.700891 7 N s 99 6.550795 4 C py 97 -5.276979 4 C s 68 4.764912 3 N s 130 -4.647666 5 O s 155 4.130356 6 N s 101 3.762343 4 C s 14 -3.717166 1 C s 159 -3.703575 6 N s 16 -3.515009 1 C py Vector 99 Occ=0.000000D+00 E= 1.050385D+00 MO Center= -4.0D-01, -2.4D-01, -1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 5.024274 3 N px 155 4.083613 6 N s 72 3.403728 3 N s 39 3.049159 2 O s 97 -2.907912 4 C s 184 2.638269 7 N s 215 2.618132 9 H s 27 -2.237422 1 C dyy 188 -2.139689 7 N s 226 -1.979047 10 H s Vector 100 Occ=0.000000D+00 E= 1.078447D+00 MO Center= -1.2D-01, 1.0D+00, -4.2D-03, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.257895 4 C py 130 -5.596636 5 O s 68 5.223150 3 N s 159 4.548056 6 N s 69 4.050911 3 N px 101 -3.436683 4 C s 14 3.060355 1 C s 103 3.067101 4 C py 126 -3.033653 5 O s 128 3.048153 5 O py Vector 101 Occ=0.000000D+00 E= 1.095455D+00 MO Center= -9.1D-02, 2.9D-01, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.167584 4 C s 155 -5.004952 6 N s 43 -4.761787 2 O s 184 3.183068 7 N s 99 -3.146349 4 C py 10 2.623164 1 C s 68 -2.428918 3 N s 101 2.386602 4 C s 72 -2.253877 3 N s 12 -2.118598 1 C py Vector 102 Occ=0.000000D+00 E= 1.108166D+00 MO Center= -4.9D-02, -2.5D-01, -9.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.639612 7 N s 188 6.769583 7 N s 159 -6.491994 6 N s 10 -6.385485 1 C s 11 -5.471135 1 C px 156 5.348790 6 N px 97 4.713568 4 C s 155 -4.612229 6 N s 99 -4.522041 4 C py 185 -4.312966 7 N px Vector 103 Occ=0.000000D+00 E= 1.118176D+00 MO Center= -2.5D-01, -9.5D-01, -2.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.938698 2 O s 101 -7.295816 4 C s 14 6.910756 1 C s 97 6.828430 4 C s 68 -6.526420 3 N s 16 5.833332 1 C py 188 -4.697061 7 N s 155 -4.174602 6 N s 39 -4.050679 2 O s 126 -3.658041 5 O s Vector 104 Occ=0.000000D+00 E= 1.156752D+00 MO Center= -7.6D-01, -7.6D-01, -1.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.118271 7 N s 10 -5.124012 1 C s 159 -4.130418 6 N s 39 -3.536449 2 O s 72 3.491809 3 N s 11 -3.379576 1 C px 12 -3.273886 1 C py 14 -2.919199 1 C s 69 2.286975 3 N px 185 -1.814576 7 N px Vector 105 Occ=0.000000D+00 E= 1.177604D+00 MO Center= -5.1D-01, 3.3D-01, -3.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.770618 2 O s 97 3.882942 4 C s 10 -3.203166 1 C s 184 -3.180879 7 N s 12 3.060955 1 C py 11 2.800729 1 C px 14 2.469148 1 C s 126 2.387288 5 O s 130 -2.341242 5 O s 41 2.040014 2 O py Vector 106 Occ=0.000000D+00 E= 1.195986D+00 MO Center= -1.0D-01, 5.1D-01, -1.4D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.197621 3 N s 97 -6.662286 4 C s 184 -4.224795 7 N s 159 3.508415 6 N s 99 2.910145 4 C py 11 2.723698 1 C px 156 -2.562587 6 N px 160 -2.268616 6 N px 39 -2.203284 2 O s 188 -2.178409 7 N s Vector 107 Occ=0.000000D+00 E= 1.220735D+00 MO Center= -2.5D-01, 1.6D+00, -4.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.978362 3 N s 97 -3.795028 4 C s 11 2.160264 1 C px 184 -2.065568 7 N s 155 1.930531 6 N s 99 1.859062 4 C py 14 -1.615153 1 C s 129 -1.580487 5 O pz 70 -1.355165 3 N py 98 -1.274791 4 C px Vector 108 Occ=0.000000D+00 E= 1.241513D+00 MO Center= -6.7D-02, 8.1D-01, -1.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.849558 1 C s 188 -5.570014 7 N s 14 4.827617 1 C s 184 -3.724123 7 N s 97 -3.650926 4 C s 39 -3.446866 2 O s 101 -2.819580 4 C s 159 2.745065 6 N s 102 2.120806 4 C px 70 2.026048 3 N py Vector 109 Occ=0.000000D+00 E= 1.248654D+00 MO Center= -1.3D-01, -4.5D-01, -2.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.574372 1 C s 12 6.908544 1 C py 126 -6.154767 5 O s 68 -6.062892 3 N s 184 -5.768455 7 N s 97 5.382471 4 C s 101 3.753352 4 C s 159 -3.332640 6 N s 72 -3.283897 3 N s 156 3.040796 6 N px Vector 110 Occ=0.000000D+00 E= 1.263146D+00 MO Center= -6.7D-02, 2.5D-01, 1.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.594680 2 O s 10 4.632878 1 C s 12 4.040469 1 C py 11 3.456651 1 C px 157 3.348958 6 N py 68 -3.160021 3 N s 98 -3.141039 4 C px 97 -3.074325 4 C s 155 2.301055 6 N s 188 -2.091898 7 N s Vector 111 Occ=0.000000D+00 E= 1.289274D+00 MO Center= -4.0D-01, 3.2D-01, 7.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.983756 7 N s 10 7.669208 1 C s 97 -7.152148 4 C s 159 6.795038 6 N s 11 -6.360041 1 C px 70 6.317818 3 N py 155 -5.548408 6 N s 188 -5.280121 7 N s 98 4.036143 4 C px 39 -3.331829 2 O s Vector 112 Occ=0.000000D+00 E= 1.298620D+00 MO Center= 2.7D-04, -1.2D-01, 8.5D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.266051 4 C s 39 -6.194501 2 O s 12 -5.532843 1 C py 159 -3.950185 6 N s 157 -3.489549 6 N py 188 3.464589 7 N s 70 -2.630917 3 N py 99 -2.628617 4 C py 41 -2.601736 2 O py 155 -2.454969 6 N s Vector 113 Occ=0.000000D+00 E= 1.354133D+00 MO Center= 3.0D-01, -1.4D-01, 4.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.441868 7 N s 159 8.352515 6 N s 126 7.959180 5 O s 10 7.890602 1 C s 12 -6.767199 1 C py 157 6.402961 6 N py 188 -6.305547 7 N s 39 -6.192800 2 O s 99 -5.671619 4 C py 97 -4.623373 4 C s Vector 114 Occ=0.000000D+00 E= 1.365878D+00 MO Center= 2.3D-02, 6.6D-02, -4.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.377102 1 C s 68 -4.578641 3 N s 97 -3.733290 4 C s 69 -3.342956 3 N px 155 -3.012689 6 N s 12 2.932303 1 C py 188 -2.893424 7 N s 126 2.857563 5 O s 99 -2.794943 4 C py 72 -2.331014 3 N s Vector 115 Occ=0.000000D+00 E= 1.409245D+00 MO Center= -4.9D-01, -8.4D-01, 2.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.582844 3 N s 99 6.112336 4 C py 97 5.662846 4 C s 126 -4.513376 5 O s 155 4.061756 6 N s 12 -3.806332 1 C py 130 -3.592902 5 O s 156 -3.431268 6 N px 159 -3.110979 6 N s 72 3.014773 3 N s Vector 116 Occ=0.000000D+00 E= 1.424402D+00 MO Center= 3.6D-03, -7.4D-01, 1.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.282126 4 C s 10 6.774201 1 C s 159 -6.679036 6 N s 184 -5.346741 7 N s 68 5.124318 3 N s 101 4.516370 4 C s 157 -3.386271 6 N py 93 -2.759975 4 C s 98 2.734013 4 C px 11 2.677496 1 C px Vector 117 Occ=0.000000D+00 E= 1.442726D+00 MO Center= 2.2D-02, 6.2D-01, -3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -10.439708 5 O s 99 9.951443 4 C py 10 8.883527 1 C s 155 6.306281 6 N s 97 5.825657 4 C s 130 -4.849592 5 O s 39 3.943474 2 O s 98 -3.621256 4 C px 69 3.536231 3 N px 159 3.353687 6 N s Vector 118 Occ=0.000000D+00 E= 1.467245D+00 MO Center= -3.7D-01, 2.3D-01, -1.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.840160 5 O s 10 5.757465 1 C s 99 5.668366 4 C py 68 3.894421 3 N s 188 -3.873294 7 N s 216 -3.884782 9 H s 97 -3.090899 4 C s 72 2.909416 3 N s 161 -2.817914 6 N py 226 2.829856 10 H s Vector 119 Occ=0.000000D+00 E= 1.482079D+00 MO Center= -5.8D-01, 1.3D-02, -2.4D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.209304 5 O s 155 -5.100962 6 N s 98 5.060145 4 C px 159 -3.956844 6 N s 99 -3.830743 4 C py 39 3.236665 2 O s 184 2.346514 7 N s 216 2.138555 9 H s 156 2.083349 6 N px 68 1.971853 3 N s Vector 120 Occ=0.000000D+00 E= 1.522682D+00 MO Center= -1.0D-01, 2.6D-01, -1.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.239843 4 C s 184 6.687500 7 N s 99 -5.124864 4 C py 126 5.011128 5 O s 72 -4.598120 3 N s 70 -4.045041 3 N py 157 3.872665 6 N py 155 -3.674845 6 N s 93 -3.449835 4 C s 114 -3.116333 4 C dyy Vector 121 Occ=0.000000D+00 E= 1.548172D+00 MO Center= 9.8D-02, 4.6D-01, -2.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.925230 2 O s 70 -4.666662 3 N py 101 -4.605310 4 C s 156 4.582828 6 N px 93 4.542717 4 C s 126 -4.219074 5 O s 111 4.152508 4 C dxx 159 3.721399 6 N s 226 -3.704364 10 H s 114 3.444738 4 C dyy Vector 122 Occ=0.000000D+00 E= 1.558519D+00 MO Center= -1.5D-02, 2.0D-01, 5.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.342331 4 C s 10 11.932627 1 C s 68 -9.673288 3 N s 72 -8.621400 3 N s 99 -6.744779 4 C py 69 -5.262393 3 N px 155 -4.333222 6 N s 156 4.149940 6 N px 126 3.994559 5 O s 159 -3.843423 6 N s Vector 123 Occ=0.000000D+00 E= 1.579740D+00 MO Center= 1.9D-01, 2.6D-01, -1.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.010040 4 C s 99 -8.642660 4 C py 126 8.095141 5 O s 159 -7.253152 6 N s 188 7.162904 7 N s 68 -6.592390 3 N s 155 -5.908000 6 N s 156 5.892881 6 N px 69 -5.157479 3 N px 225 -4.934468 10 H s Vector 124 Occ=0.000000D+00 E= 1.610665D+00 MO Center= 1.6D-01, -1.4D-01, 4.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.621294 6 N s 10 5.357577 1 C s 156 -3.494997 6 N px 98 -3.240094 4 C px 126 -3.046197 5 O s 159 2.833364 6 N s 68 -2.533103 3 N s 157 -2.429616 6 N py 225 2.389894 10 H s 43 -2.370485 2 O s Vector 125 Occ=0.000000D+00 E= 1.624427D+00 MO Center= 1.3D-01, 1.0D-01, 1.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.367941 6 N s 156 -4.021383 6 N px 97 -2.571288 4 C s 99 2.468621 4 C py 159 2.355145 6 N s 70 2.071305 3 N py 184 1.605960 7 N s 39 -1.591720 2 O s 98 -1.597533 4 C px 225 1.594095 10 H s Vector 126 Occ=0.000000D+00 E= 1.637689D+00 MO Center= -2.3D-01, 7.9D-02, 5.3D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.584542 6 N s 68 -4.679748 3 N s 69 -4.415921 3 N px 215 -3.212705 9 H s 156 -3.137658 6 N px 184 2.592880 7 N s 98 -2.565628 4 C px 64 2.113125 3 N s 10 1.825460 1 C s 84 1.636243 3 N dxz Vector 127 Occ=0.000000D+00 E= 1.727193D+00 MO Center= 5.5D-01, -1.0D-02, 3.4D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 1.578573 7 N dyz 10 1.504458 1 C s 173 1.498210 6 N dyz 68 -1.320650 3 N s 159 -1.293549 6 N s 101 1.237804 4 C s 187 1.208911 7 N pz 171 1.150434 6 N dxz 200 -0.972512 7 N dxz 158 -0.964511 6 N pz Vector 128 Occ=0.000000D+00 E= 1.734273D+00 MO Center= -1.2D-01, 1.3D+00, 3.1D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.058287 3 N s 12 -5.271153 1 C py 184 5.212619 7 N s 69 4.497288 3 N px 10 -4.154829 1 C s 155 3.592011 6 N s 156 -3.058091 6 N px 72 2.725754 3 N s 215 2.243349 9 H s 188 2.086540 7 N s Vector 129 Occ=0.000000D+00 E= 1.822356D+00 MO Center= 3.8D-01, 2.2D-01, 3.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.618493 3 N s 97 -6.965402 4 C s 10 -5.063074 1 C s 184 4.916010 7 N s 155 3.829515 6 N s 69 2.833747 3 N px 185 -2.639259 7 N px 12 -2.397248 1 C py 6 -2.383323 1 C s 98 -2.391658 4 C px Vector 130 Occ=0.000000D+00 E= 1.849066D+00 MO Center= -4.3D-01, -4.6D-01, -3.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.645349 6 N s 188 -2.845699 7 N s 10 2.355528 1 C s 14 2.040432 1 C s 101 -1.985734 4 C s 98 -1.579949 4 C px 70 -1.568416 3 N py 184 -1.545437 7 N s 55 -1.298711 2 O dxz 11 1.242729 1 C px Vector 131 Occ=0.000000D+00 E= 1.874619D+00 MO Center= -1.7D-01, 8.6D-02, -3.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.637891 7 N s 10 -6.101225 1 C s 14 -4.904218 1 C s 101 4.805991 4 C s 11 -4.488514 1 C px 159 -3.680875 6 N s 70 3.567419 3 N py 185 -3.379968 7 N px 188 2.912958 7 N s 68 2.855233 3 N s Vector 132 Occ=0.000000D+00 E= 1.926584D+00 MO Center= 3.6D-01, -3.4D-01, 2.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.142386 7 N s 155 -9.775139 6 N s 186 5.563973 7 N py 10 -5.318505 1 C s 68 -4.903470 3 N s 157 4.849854 6 N py 159 4.650310 6 N s 188 -4.326827 7 N s 12 -3.889373 1 C py 185 -3.693693 7 N px Vector 133 Occ=0.000000D+00 E= 1.949205D+00 MO Center= 1.7D-01, 2.9D-02, -2.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 15.311774 3 N s 184 7.200592 7 N s 27 -3.104788 1 C dyy 12 -3.059881 1 C py 188 -2.564683 7 N s 215 -2.557466 9 H s 87 -2.436851 3 N dzz 186 2.439286 7 N py 155 2.363130 6 N s 39 2.338228 2 O s Vector 134 Occ=0.000000D+00 E= 1.996051D+00 MO Center= 1.8D-01, -4.0D-01, 3.6D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.072344 6 N s 159 -8.013530 6 N s 188 5.457702 7 N s 184 2.977504 7 N s 225 -2.608134 10 H s 11 -2.572368 1 C px 185 -2.471478 7 N px 161 2.344756 6 N py 68 -2.025197 3 N s 10 -1.989187 1 C s Vector 135 Occ=0.000000D+00 E= 2.016766D+00 MO Center= 3.5D-01, 2.2D-01, -6.3D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 15.148025 6 N s 184 -11.063461 7 N s 159 -4.766576 6 N s 11 4.231823 1 C px 185 3.812564 7 N px 101 3.370752 4 C s 98 -3.142012 4 C px 14 -2.711444 1 C s 174 -2.598133 6 N dzz 24 2.266480 1 C dxx Vector 136 Occ=0.000000D+00 E= 2.021004D+00 MO Center= -2.2D-01, -3.4D-01, -3.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.071389 3 N s 11 2.415378 1 C px 70 -1.970185 3 N py 157 1.817429 6 N py 188 -1.826208 7 N s 186 1.758148 7 N py 98 -1.656723 4 C px 28 1.465924 1 C dyz 155 1.371677 6 N s 114 -1.320737 4 C dyy Vector 137 Occ=0.000000D+00 E= 2.040745D+00 MO Center= -3.7D-02, -4.4D-01, 3.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.948554 3 N s 159 8.925954 6 N s 155 -7.578016 6 N s 188 -5.503630 7 N s 97 -4.165926 4 C s 225 2.941856 10 H s 161 -2.890605 6 N py 160 -2.856608 6 N px 72 -2.760885 3 N s 101 -2.704739 4 C s Vector 138 Occ=0.000000D+00 E= 2.140055D+00 MO Center= 3.0D-01, 4.0D-02, 5.8D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.571077 1 C s 68 -4.195007 3 N s 99 -3.548612 4 C py 184 -3.514297 7 N s 188 -3.472653 7 N s 186 2.899973 7 N py 11 2.702693 1 C px 130 2.700000 5 O s 157 2.694036 6 N py 201 2.539083 7 N dyy Vector 139 Occ=0.000000D+00 E= 2.141667D+00 MO Center= 1.7D-01, 4.5D-01, -2.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.317091 6 N s 114 6.230417 4 C dyy 188 -5.410302 7 N s 215 5.332213 9 H s 184 5.287219 7 N s 225 5.137368 10 H s 126 -4.425570 5 O s 155 -3.496107 6 N s 82 -3.451797 3 N dxx 72 3.308514 3 N s Vector 140 Occ=0.000000D+00 E= 2.202416D+00 MO Center= 2.3D-02, -8.2D-03, -7.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.851025 7 N s 188 -6.835390 7 N s 68 -5.486151 3 N s 39 3.885849 2 O s 25 3.059303 1 C dxy 205 -2.928354 8 H s 64 2.644983 3 N s 159 2.593770 6 N s 85 2.283413 3 N dyy 72 2.252915 3 N s Vector 141 Occ=0.000000D+00 E= 2.225919D+00 MO Center= 1.0D-01, 2.6D-01, 1.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.438510 7 N s 188 -7.587965 7 N s 155 -4.724668 6 N s 159 4.583361 6 N s 68 -3.997545 3 N s 101 -3.569123 4 C s 14 3.522431 1 C s 25 2.766148 1 C dxy 180 -2.719541 7 N s 39 -2.682173 2 O s Vector 142 Occ=0.000000D+00 E= 2.260831D+00 MO Center= 1.8D-02, -5.4D-01, -2.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.651198 2 O s 205 -3.344358 8 H s 188 -3.114211 7 N s 155 2.966646 6 N s 12 2.313668 1 C py 184 2.179484 7 N s 42 1.796824 2 O pz 25 -1.761335 1 C dxy 112 1.750791 4 C dxy 201 -1.731492 7 N dyy Vector 143 Occ=0.000000D+00 E= 2.291582D+00 MO Center= -1.9D-01, -8.4D-01, -1.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.368212 7 N s 188 -5.368570 7 N s 205 4.916657 8 H s 39 -4.498711 2 O s 14 3.936000 1 C s 215 -3.455135 9 H s 10 -3.072796 1 C s 101 -2.910721 4 C s 155 -2.611242 6 N s 42 -2.551726 2 O pz Vector 144 Occ=0.000000D+00 E= 2.301329D+00 MO Center= -9.0D-02, -5.4D-01, -9.5D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.827947 6 N s 205 3.368602 8 H s 39 -3.105875 2 O s 27 2.966084 1 C dyy 159 -2.562338 6 N s 114 -2.429539 4 C dyy 10 -2.408165 1 C s 70 -2.162449 3 N py 42 -2.097835 2 O pz 225 -1.997495 10 H s Vector 145 Occ=0.000000D+00 E= 2.370967D+00 MO Center= 8.4D-02, -1.4D-02, 3.8D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.297415 6 N s 39 -5.125372 2 O s 188 -5.032323 7 N s 155 -4.462978 6 N s 215 4.304215 9 H s 225 -4.109756 10 H s 72 -3.542914 3 N s 169 3.417293 6 N dxx 184 3.368498 7 N s 10 3.333008 1 C s Vector 146 Occ=0.000000D+00 E= 2.461917D+00 MO Center= -2.1D-01, -8.6D-01, 8.5D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.307472 2 O s 12 5.796389 1 C py 225 -5.196018 10 H s 41 3.652416 2 O py 156 3.554078 6 N px 11 2.700274 1 C px 169 2.654171 6 N dxx 151 2.143192 6 N s 27 -2.128202 1 C dyy 6 -2.022458 1 C s Vector 147 Occ=0.000000D+00 E= 2.598491D+00 MO Center= -3.2D-01, -9.0D-01, -4.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 4.219615 1 C dxy 39 -3.994086 2 O s 99 -2.221823 4 C py 159 -2.111335 6 N s 188 2.074750 7 N s 12 -1.855773 1 C py 24 1.853763 1 C dxx 126 1.796295 5 O s 41 -1.658289 2 O py 14 -1.611969 1 C s Vector 148 Occ=0.000000D+00 E= 2.663769D+00 MO Center= -6.2D-02, 9.6D-01, 1.0D-04, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.170899 4 C dxy 188 3.226789 7 N s 159 -3.204124 6 N s 39 -2.956428 2 O s 101 2.955475 4 C s 14 -2.649663 1 C s 25 2.552486 1 C dxy 126 2.415495 5 O s 155 2.006583 6 N s 16 -1.902137 1 C py Vector 149 Occ=0.000000D+00 E= 2.704853D+00 MO Center= -3.4D-01, 1.2D+00, -3.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.262529 5 O s 99 -6.297044 4 C py 128 -5.328191 5 O py 39 -4.587530 2 O s 93 -4.078265 4 C s 155 -4.079884 6 N s 114 -3.937243 4 C dyy 184 3.876061 7 N s 12 -3.770217 1 C py 97 -2.776374 4 C s Vector 150 Occ=0.000000D+00 E= 2.771382D+00 MO Center= -5.8D-01, -8.7D-01, 1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.901237 5 O s 184 3.871218 7 N s 99 -3.747612 4 C py 128 -3.064455 5 O py 12 -2.822309 1 C py 93 -2.487233 4 C s 10 -2.301477 1 C s 157 2.017394 6 N py 72 1.994108 3 N s 205 -1.991483 8 H s Vector 151 Occ=0.000000D+00 E= 2.899133D+00 MO Center= -1.4D-01, 4.2D-01, -2.3D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.742917 3 N px 96 1.493027 4 C pz 10 -1.476649 1 C s 215 1.437629 9 H s 9 1.072201 1 C pz 92 -1.044388 4 C pz 97 -1.034106 4 C s 99 0.968835 4 C py 159 -0.854096 6 N s 73 0.848867 3 N px Vector 152 Occ=0.000000D+00 E= 2.950137D+00 MO Center= -2.3D-01, -2.0D-01, -4.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.786986 5 O s 39 -1.508709 2 O s 9 -1.442258 1 C pz 96 1.190061 4 C pz 12 -1.175423 1 C py 156 -1.149416 6 N px 159 1.037329 6 N s 188 -1.015603 7 N s 14 -0.993525 1 C s 5 0.963885 1 C pz Vector 153 Occ=0.000000D+00 E= 3.052839D+00 MO Center= -3.6D-01, 3.0D-01, -3.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.250146 9 H s 225 -4.109160 10 H s 69 3.843154 3 N px 156 3.572345 6 N px 159 -3.161036 6 N s 184 2.602208 7 N s 188 2.430078 7 N s 39 2.028773 2 O s 72 1.834692 3 N s 101 1.797050 4 C s Vector 154 Occ=0.000000D+00 E= 3.181541D+00 MO Center= -2.2D-01, 2.5D-01, -8.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.255093 5 O s 39 5.520735 2 O s 184 -3.746203 7 N s 43 -3.389229 2 O s 10 2.617072 1 C s 159 2.470869 6 N s 130 -2.092231 5 O s 225 1.577902 10 H s 58 -1.568108 2 O dzz 114 -1.526980 4 C dyy Vector 155 Occ=0.000000D+00 E= 3.230363D+00 MO Center= -2.1D-01, 1.6D+00, -3.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.007130 5 O s 184 5.359357 7 N s 99 -5.253237 4 C py 39 -4.673287 2 O s 155 -4.576592 6 N s 145 -2.693966 5 O dzz 143 -2.677778 5 O dyy 157 2.607959 6 N py 140 -2.558037 5 O dxx 122 -2.482566 5 O s Vector 156 Occ=0.000000D+00 E= 3.258502D+00 MO Center= -2.3D-01, -5.6D-01, -5.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.129556 2 O s 114 2.255292 4 C dyy 69 -1.955879 3 N px 43 -1.909804 2 O s 12 1.872041 1 C py 72 -1.870237 3 N s 157 1.802509 6 N py 225 -1.799006 10 H s 68 -1.781898 3 N s 156 1.776808 6 N px Vector 157 Occ=0.000000D+00 E= 3.271606D+00 MO Center= -2.7D-01, -8.7D-01, -8.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.749421 2 O s 126 -2.547871 5 O s 43 -2.390322 2 O s 12 2.022487 1 C py 101 1.979372 4 C s 58 -1.736486 2 O dzz 184 -1.671437 7 N s 53 -1.515477 2 O dxx 56 -1.478636 2 O dyy 159 -1.402207 6 N s Vector 158 Occ=0.000000D+00 E= 3.318591D+00 MO Center= -1.4D-01, 6.6D-01, -3.8D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.738170 7 N s 107 -1.552513 4 C dxz 10 -1.334805 1 C s 39 -1.310408 2 O s 113 1.163797 4 C dxz 72 -1.063552 3 N s 11 -1.027003 1 C px 43 0.919244 2 O s 97 -0.756834 4 C s 20 -0.688082 1 C dxz Vector 159 Occ=0.000000D+00 E= 3.355235D+00 MO Center= -2.1D-01, 2.0D-01, -1.7D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.146759 1 C s 159 1.398863 6 N s 184 -1.334664 7 N s 215 1.326919 9 H s 99 1.282844 4 C py 109 -1.277134 4 C dyz 126 -1.245157 5 O s 69 1.020273 3 N px 22 0.962975 1 C dyz 68 -0.963428 3 N s Vector 160 Occ=0.000000D+00 E= 3.392863D+00 MO Center= -2.4D-01, 5.6D-01, -2.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.263857 4 C s 68 -4.284768 3 N s 99 -2.425814 4 C py 155 -2.427172 6 N s 43 -1.459557 2 O s 116 -1.412736 4 C dzz 130 1.293691 5 O s 11 -1.276175 1 C px 74 -1.281350 3 N py 95 1.280052 4 C py Vector 161 Occ=0.000000D+00 E= 3.444238D+00 MO Center= -7.5D-02, 1.2D-01, -2.6D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.574060 6 N s 184 -5.205294 7 N s 126 -3.471584 5 O s 99 3.370924 4 C py 68 2.781738 3 N s 98 -2.646154 4 C px 156 -2.572524 6 N px 11 2.557372 1 C px 25 2.355733 1 C dxy 97 -2.353469 4 C s Vector 162 Occ=0.000000D+00 E= 3.462361D+00 MO Center= -2.2D-01, 6.0D-02, -5.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.594052 1 C s 184 -3.384159 7 N s 12 2.765412 1 C py 11 1.770014 1 C px 126 -1.771411 5 O s 225 -1.522257 10 H s 205 1.311944 8 H s 99 1.276093 4 C py 188 -1.178481 7 N s 115 -1.145450 4 C dyz Vector 163 Occ=0.000000D+00 E= 3.499677D+00 MO Center= -2.3D-01, -4.7D-01, -8.0D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.855510 1 C s 188 -1.579631 7 N s 39 -1.525810 2 O s 22 -1.311703 1 C dyz 112 -1.266731 4 C dxy 28 1.194274 1 C dyz 184 -1.120183 7 N s 24 1.063828 1 C dxx 225 -0.983737 10 H s 7 0.886863 1 C px Vector 164 Occ=0.000000D+00 E= 3.530346D+00 MO Center= 2.3D-02, 7.2D-01, -1.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.624062 3 N s 97 -3.013597 4 C s 70 2.461306 3 N py 94 2.317184 4 C px 184 2.147546 7 N s 98 2.064767 4 C px 69 1.999173 3 N px 155 -1.956372 6 N s 112 -1.884229 4 C dxy 225 1.826182 10 H s Vector 165 Occ=0.000000D+00 E= 3.552251D+00 MO Center= -7.3D-02, -9.2D-02, -2.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -4.237423 3 N s 72 -4.202998 3 N s 10 4.121827 1 C s 69 -3.779780 3 N px 215 -2.842829 9 H s 155 -2.723001 6 N s 159 2.465656 6 N s 99 -2.356616 4 C py 112 2.312520 4 C dxy 126 2.087653 5 O s Vector 166 Occ=0.000000D+00 E= 3.576210D+00 MO Center= -2.3D-01, 1.6D-01, -2.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.029001 4 C s 10 3.806179 1 C s 68 -3.052994 3 N s 70 2.749699 3 N py 155 2.746285 6 N s 188 -2.554545 7 N s 12 2.437674 1 C py 25 -1.945590 1 C dxy 159 1.835361 6 N s 8 1.703881 1 C py Vector 167 Occ=0.000000D+00 E= 3.646869D+00 MO Center= 1.4D-01, -5.3D-01, -1.4D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.986914 2 O s 184 -3.617140 7 N s 155 2.226679 6 N s 7 2.094528 1 C px 185 1.931432 7 N px 8 1.810291 1 C py 11 1.799404 1 C px 41 1.804426 2 O py 10 -1.787664 1 C s 159 1.718595 6 N s Vector 168 Occ=0.000000D+00 E= 3.674246D+00 MO Center= -1.5D-01, 6.7D-02, -2.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.727131 5 O s 184 4.363844 7 N s 188 3.406447 7 N s 10 -3.305871 1 C s 159 -3.011857 6 N s 155 -2.920661 6 N s 68 -2.573764 3 N s 99 -2.456548 4 C py 39 -2.216171 2 O s 95 -2.195456 4 C py Vector 169 Occ=0.000000D+00 E= 3.705872D+00 MO Center= 6.6D-01, 2.0D-01, 1.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.602735 2 O s 184 -2.342674 7 N s 68 -1.573687 3 N s 8 1.512119 1 C py 155 1.402437 6 N s 97 -1.337061 4 C s 25 -1.163617 1 C dxy 156 -1.162271 6 N px 112 1.117114 4 C dxy 185 1.029408 7 N px Vector 170 Occ=0.000000D+00 E= 3.765643D+00 MO Center= -3.5D-01, -9.3D-01, 2.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.684730 4 C s 126 1.524195 5 O s 10 1.456957 1 C s 99 -1.383762 4 C py 155 -1.210995 6 N s 68 -1.124061 3 N s 156 0.966960 6 N px 39 0.927969 2 O s 95 -0.920246 4 C py 128 -0.874204 5 O py Vector 171 Occ=0.000000D+00 E= 3.775699D+00 MO Center= -7.4D-01, -1.3D+00, 2.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.335401 5 O s 159 -2.227789 6 N s 97 2.007509 4 C s 155 -1.994845 6 N s 184 2.003664 7 N s 99 -1.692355 4 C py 156 1.395166 6 N px 128 -1.014264 5 O py 188 1.002526 7 N s 25 0.995079 1 C dxy Vector 172 Occ=0.000000D+00 E= 3.881440D+00 MO Center= -3.7D-01, -1.2D-01, -2.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.824432 3 N s 99 4.087772 4 C py 126 -3.555308 5 O s 155 3.436787 6 N s 69 3.086172 3 N px 97 -2.625184 4 C s 72 2.432500 3 N s 10 -2.140863 1 C s 12 -2.024215 1 C py 39 -1.880655 2 O s Vector 173 Occ=0.000000D+00 E= 3.908460D+00 MO Center= 2.6D-01, 7.3D-01, -4.0D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.624651 4 C s 184 2.623981 7 N s 226 -1.779744 10 H s 157 1.749018 6 N py 112 -1.723255 4 C dxy 93 -1.663559 4 C s 111 -1.602820 4 C dxx 160 1.462466 6 N px 188 1.453165 7 N s 114 1.270094 4 C dyy Vector 174 Occ=0.000000D+00 E= 3.944243D+00 MO Center= -6.4D-01, -2.0D+00, 4.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.053795 5 O s 97 1.849229 4 C s 155 -1.768710 6 N s 99 -1.725392 4 C py 39 -1.563740 2 O s 68 -1.459922 3 N s 159 -1.352082 6 N s 10 1.191816 1 C s 188 1.089786 7 N s 69 -1.038507 3 N px Vector 175 Occ=0.000000D+00 E= 3.958559D+00 MO Center= 1.0D+00, 2.4D-02, 3.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.899789 7 N s 159 -1.430044 6 N s 183 -1.112700 7 N pz 156 1.090835 6 N px 225 -0.955858 10 H s 97 0.950593 4 C s 216 0.903745 9 H s 179 0.879825 7 N pz 126 0.868506 5 O s 160 0.871885 6 N px Vector 176 Occ=0.000000D+00 E= 4.048343D+00 MO Center= -3.7D-02, 1.3D-01, -2.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.205119 3 N s 39 -2.079567 2 O s 25 1.736496 1 C dxy 216 1.492012 9 H s 69 1.441438 3 N px 12 -1.423739 1 C py 99 1.417997 4 C py 226 -1.284466 10 H s 73 1.248506 3 N px 126 -1.217322 5 O s Vector 177 Occ=0.000000D+00 E= 4.085790D+00 MO Center= -2.4D-01, -1.5D-01, 1.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.064711 1 C s 72 -1.446184 3 N s 69 -1.194050 3 N px 159 1.175714 6 N s 98 -1.110124 4 C px 157 1.026063 6 N py 67 -0.996805 3 N pz 70 -0.911295 3 N py 25 0.899289 1 C dxy 39 -0.868236 2 O s Vector 178 Occ=0.000000D+00 E= 4.108758D+00 MO Center= 8.6D-01, 3.0D-01, 1.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 1.734511 6 N py 68 -1.350778 3 N s 10 1.200556 1 C s 25 1.179192 1 C dxy 97 1.055701 4 C s 155 -1.020061 6 N s 27 0.981142 1 C dyy 154 -0.965340 6 N pz 158 0.910819 6 N pz 184 0.899167 7 N s Vector 179 Occ=0.000000D+00 E= 4.139839D+00 MO Center= -2.8D-01, 2.3D-01, -2.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.198215 3 N s 97 -2.782916 4 C s 159 2.501628 6 N s 155 2.473964 6 N s 99 2.407202 4 C py 126 -2.288333 5 O s 72 2.209107 3 N s 69 2.067189 3 N px 98 -2.004895 4 C px 215 1.930468 9 H s Vector 180 Occ=0.000000D+00 E= 4.179779D+00 MO Center= -5.2D-01, -1.5D+00, 2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 2.028286 3 N py 157 -1.449977 6 N py 206 1.429634 8 H s 12 1.408016 1 C py 25 -1.414632 1 C dxy 10 1.390500 1 C s 184 -1.325690 7 N s 188 -1.084237 7 N s 155 1.055719 6 N s 226 1.033649 10 H s Vector 181 Occ=0.000000D+00 E= 4.204052D+00 MO Center= 9.1D-02, 2.1D-01, -1.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.120868 6 N s 68 2.902966 3 N s 184 2.188787 7 N s 111 -2.038109 4 C dxx 93 -1.886027 4 C s 101 1.880189 4 C s 27 -1.852834 1 C dyy 156 -1.621084 6 N px 225 -1.623901 10 H s 72 -1.607236 3 N s Vector 182 Occ=0.000000D+00 E= 4.271753D+00 MO Center= -5.6D-01, -3.0D-01, 7.2D-04, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 2.696939 4 C py 68 2.637225 3 N s 155 2.573206 6 N s 114 -2.542717 4 C dyy 70 1.890468 3 N py 156 -1.848839 6 N px 97 -1.673035 4 C s 95 1.664371 4 C py 10 1.589979 1 C s 24 -1.525742 1 C dxx Vector 183 Occ=0.000000D+00 E= 4.308867D+00 MO Center= 5.5D-01, 5.0D-01, 1.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.963397 4 C s 68 4.538576 3 N s 69 3.236649 3 N px 156 -3.152017 6 N px 155 2.525251 6 N s 114 -2.363300 4 C dyy 99 2.246855 4 C py 10 -2.126234 1 C s 112 1.773108 4 C dxy 184 1.728358 7 N s Vector 184 Occ=0.000000D+00 E= 4.877755D+00 MO Center= 3.1D-01, 1.3D-02, 2.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.747904 7 N s 97 1.168909 4 C s 11 -1.138262 1 C px 80 1.137888 3 N dyz 185 -1.057538 7 N px 6 -1.019915 1 C s 7 -1.007545 1 C px 167 0.966207 6 N dyz 24 -0.921947 1 C dxx 68 -0.859395 3 N s Vector 185 Occ=0.000000D+00 E= 4.901670D+00 MO Center= 8.1D-01, -3.0D-01, 3.5D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.879541 7 N s 6 2.793863 1 C s 24 2.226706 1 C dxx 27 1.891441 1 C dyy 181 1.684324 7 N px 185 1.626447 7 N px 39 -1.487499 2 O s 10 -1.424059 1 C s 198 -1.385376 7 N dxx 43 1.365765 2 O s Vector 186 Occ=0.000000D+00 E= 4.906787D+00 MO Center= 1.1D+00, -5.5D-02, 6.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.226481 6 N dxz 194 1.053910 7 N dxz 196 0.917483 7 N dyz 171 -0.902714 6 N dxz 97 -0.844088 4 C s 200 -0.735603 7 N dxz 10 -0.706777 1 C s 167 -0.649957 6 N dyz 202 -0.570400 7 N dyz 73 0.566351 3 N px Vector 187 Occ=0.000000D+00 E= 4.950742D+00 MO Center= 4.1D-01, -4.1D-01, 2.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.641457 1 C s 97 -1.575042 4 C s 6 -1.461327 1 C s 184 -1.379621 7 N s 155 1.309969 6 N s 196 1.238631 7 N dyz 93 1.151937 4 C s 83 -1.096202 3 N dxy 66 -1.087024 3 N py 202 -1.002120 7 N dyz Vector 188 Occ=0.000000D+00 E= 4.966171D+00 MO Center= 5.4D-01, -3.0D-01, 1.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.646894 1 C s 97 -1.924522 4 C s 155 1.719723 6 N s 184 -1.507160 7 N s 6 -1.153312 1 C s 66 -1.001859 3 N py 194 0.996833 7 N dxz 93 0.987477 4 C s 83 -0.862163 3 N dxy 196 -0.865818 7 N dyz Vector 189 Occ=0.000000D+00 E= 5.013965D+00 MO Center= 1.6D-01, 3.7D-01, 1.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -1.470886 4 C s 68 1.458263 3 N s 155 1.374776 6 N s 70 1.252529 3 N py 80 1.221953 3 N dyz 184 -1.178647 7 N s 167 -1.159882 6 N dyz 157 -1.144398 6 N py 86 -1.115026 3 N dyz 173 1.014533 6 N dyz Vector 190 Occ=0.000000D+00 E= 5.059640D+00 MO Center= -4.0D-01, 5.6D-02, -2.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.193373 7 N s 68 2.585935 3 N s 10 -1.928730 1 C s 69 1.478844 3 N px 78 1.302492 3 N dxz 84 -1.210129 3 N dxz 12 -1.064720 1 C py 157 0.993899 6 N py 186 0.823421 7 N py 70 -0.786111 3 N py Vector 191 Occ=0.000000D+00 E= 5.074210D+00 MO Center= 4.2D-01, 1.1D-01, 1.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.460441 7 N s 97 -1.793936 4 C s 68 1.744140 3 N s 10 -1.341445 1 C s 157 1.336389 6 N py 225 -1.073065 10 H s 126 1.012320 5 O s 188 -0.941163 7 N s 171 -0.927319 6 N dxz 186 0.926829 7 N py Vector 192 Occ=0.000000D+00 E= 5.086971D+00 MO Center= 2.5D-01, 2.3D-01, 8.6D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.204154 7 N s 159 -1.830627 6 N s 157 -1.690162 6 N py 155 1.531888 6 N s 186 -1.440693 7 N py 184 -1.303915 7 N s 97 1.259394 4 C s 126 -1.180517 5 O s 68 -1.034826 3 N s 215 1.008547 9 H s Vector 193 Occ=0.000000D+00 E= 5.112403D+00 MO Center= -1.3D-01, 4.5D-01, -3.9D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.021559 6 N s 215 -2.023789 9 H s 10 -1.837360 1 C s 184 1.797128 7 N s 68 -1.503091 3 N s 69 -1.483354 3 N px 188 1.352095 7 N s 65 -1.319122 3 N px 159 -1.287318 6 N s 84 1.115555 3 N dxz Vector 194 Occ=0.000000D+00 E= 5.113371D+00 MO Center= -4.3D-01, -1.1D+00, -8.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.657406 3 N s 97 -1.959523 4 C s 12 -1.427983 1 C py 10 -1.257832 1 C s 184 1.129334 7 N s 24 -1.077153 1 C dxx 69 1.081891 3 N px 185 -1.058568 7 N px 64 -1.042333 3 N s 87 -0.999189 3 N dzz Vector 195 Occ=0.000000D+00 E= 5.140144D+00 MO Center= 6.3D-01, 2.0D-01, 3.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.540998 6 N s 170 -2.110825 6 N dxy 157 1.775550 6 N py 126 1.603862 5 O s 14 -1.465211 1 C s 93 -1.455231 4 C s 98 -1.381883 4 C px 68 -1.359772 3 N s 156 -1.365743 6 N px 101 1.266525 4 C s Vector 196 Occ=0.000000D+00 E= 5.208027D+00 MO Center= -3.6D-01, 2.1D+00, -4.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.500707 5 O pz 121 -1.212494 5 O pz 129 -0.875150 5 O pz 10 0.747038 1 C s 97 0.559391 4 C s 84 -0.533872 3 N dxz 101 0.534605 4 C s 133 0.505225 5 O pz 171 0.480354 6 N dxz 104 -0.469341 4 C pz Vector 197 Occ=0.000000D+00 E= 5.229551D+00 MO Center= -3.0D-01, 1.7D-01, 2.2D-04, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.648106 7 N s 83 -2.754577 3 N dxy 99 -2.161352 4 C py 126 1.848626 5 O s 170 -1.640529 6 N dxy 77 1.586038 3 N dxy 12 -1.429433 1 C py 157 1.282672 6 N py 199 -1.227206 7 N dxy 155 -1.135395 6 N s Vector 198 Occ=0.000000D+00 E= 5.275263D+00 MO Center= 8.6D-01, -1.2D-01, 4.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.777714 7 N s 155 5.698143 6 N s 159 -2.671381 6 N s 186 -2.483359 7 N py 12 2.137333 1 C py 39 2.144311 2 O s 199 1.785874 7 N dxy 188 1.753227 7 N s 190 1.367193 7 N py 11 1.342067 1 C px Vector 199 Occ=0.000000D+00 E= 5.301499D+00 MO Center= 9.5D-01, 1.6D-01, 5.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.755671 6 N s 184 -2.441514 7 N s 99 2.011351 4 C py 186 -1.580153 7 N py 101 1.406868 4 C s 156 -1.358753 6 N px 130 -1.265509 5 O s 188 1.170409 7 N s 126 -1.097573 5 O s 170 -1.079670 6 N dxy Vector 200 Occ=0.000000D+00 E= 5.368056D+00 MO Center= -3.8D-01, -7.1D-01, -6.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.697328 7 N s 188 3.047141 7 N s 159 -2.911144 6 N s 101 2.607234 4 C s 11 -2.421584 1 C px 97 2.413608 4 C s 14 -2.129968 1 C s 185 -1.805243 7 N px 93 -1.674671 4 C s 83 1.491437 3 N dxy Vector 201 Occ=0.000000D+00 E= 5.388740D+00 MO Center= -3.9D-01, 1.1D+00, -4.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.873541 1 C s 188 -1.809573 7 N s 6 -1.285732 1 C s 159 1.280398 6 N s 24 -1.256677 1 C dxx 216 -1.100361 9 H s 85 1.071664 3 N dyy 123 -1.054002 5 O px 65 1.003555 3 N px 70 -0.993718 3 N py Vector 202 Occ=0.000000D+00 E= 5.594108D+00 MO Center= 8.0D-01, -4.5D-01, 3.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.959097 7 N s 159 3.574947 6 N s 188 -3.360040 7 N s 155 -3.199861 6 N s 97 -2.486988 4 C s 25 2.389299 1 C dxy 101 -2.397114 4 C s 180 -1.830632 7 N s 14 1.663584 1 C s 225 1.544827 10 H s Vector 203 Occ=0.000000D+00 E= 5.718539D+00 MO Center= 1.0D-01, 1.4D-01, 1.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.476370 9 H s 159 -2.309898 6 N s 72 2.145002 3 N s 112 -2.040980 4 C dxy 225 -1.839043 10 H s 152 1.751285 6 N px 184 1.742154 7 N s 65 1.580977 3 N px 68 -1.547469 3 N s 10 -1.417271 1 C s Vector 204 Occ=0.000000D+00 E= 5.792079D+00 MO Center= 1.4D-01, 2.1D-01, 3.6D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.569036 7 N s 112 -1.828739 4 C dxy 159 -1.706925 6 N s 98 1.668734 4 C px 156 1.556076 6 N px 114 -1.506373 4 C dyy 25 -1.462776 1 C dxy 170 1.446869 6 N dxy 126 1.419103 5 O s 83 1.374572 3 N dxy Vector 205 Occ=0.000000D+00 E= 5.830528D+00 MO Center= -3.4D-01, -9.9D-01, 1.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.947015 7 N s 25 -1.701282 1 C dxy 38 1.354608 2 O pz 112 -1.278039 4 C dxy 11 -1.120688 1 C px 205 -1.048491 8 H s 12 -0.989864 1 C py 58 0.945836 2 O dzz 152 0.931161 6 N px 82 -0.882580 3 N dxx Vector 206 Occ=0.000000D+00 E= 5.940152D+00 MO Center= -5.9D-02, -6.3D-01, 7.4D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.146989 6 N s 27 -1.862711 1 C dyy 184 -1.677418 7 N s 7 1.664786 1 C px 112 1.669388 4 C dxy 11 1.531419 1 C px 188 -1.331654 7 N s 114 -1.286834 4 C dyy 170 1.275564 6 N dxy 181 1.270375 7 N px Vector 207 Occ=0.000000D+00 E= 5.976541D+00 MO Center= 1.1D-01, 3.9D-01, 2.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.998015 3 N s 225 2.943163 10 H s 215 -2.634189 9 H s 155 -2.329390 6 N s 170 -1.921536 6 N dxy 82 1.742037 3 N dxx 156 -1.653352 6 N px 226 1.496015 10 H s 159 1.411935 6 N s 160 -1.402954 6 N px Vector 208 Occ=0.000000D+00 E= 6.185341D+00 MO Center= -4.2D-01, -1.6D+00, -9.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -1.822659 2 O py 25 1.739681 1 C dxy 27 1.716912 1 C dyy 68 -1.708793 3 N s 155 -1.686007 6 N s 8 -1.449901 1 C py 33 1.052291 2 O py 7 -1.044200 1 C px 10 1.022253 1 C s 93 0.973966 4 C s Vector 209 Occ=0.000000D+00 E= 6.605396D+00 MO Center= -3.3D-01, 1.8D+00, -4.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.511874 4 C dyy 95 2.905454 4 C py 124 2.417739 5 O py 93 2.247973 4 C s 112 -1.923455 4 C dxy 126 -1.789759 5 O s 143 -1.723445 5 O dyy 155 -1.575803 6 N s 128 1.530343 5 O py 159 1.390624 6 N s Vector 210 Occ=0.000000D+00 E= 6.842485D+00 MO Center= -4.4D-01, 2.1D+00, -6.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.821099 5 O dxz 142 -0.952033 5 O dxz 138 0.482860 5 O dyz 113 0.479605 4 C dxz 49 0.446731 2 O dxz 55 -0.262140 2 O dxz 144 -0.251919 5 O dyz 51 -0.227616 2 O dyz 86 0.177879 3 N dyz 71 0.171031 3 N pz Vector 211 Occ=0.000000D+00 E= 6.876305D+00 MO Center= -6.8D-01, -1.9D+00, -1.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.766923 2 O dxz 55 -1.076476 2 O dxz 51 -0.687469 2 O dyz 25 -0.521392 1 C dxy 136 -0.505182 5 O dxz 26 0.424806 1 C dxz 57 0.421720 2 O dyz 70 0.414187 3 N py 99 0.315009 4 C py 97 -0.298630 4 C s Vector 212 Occ=0.000000D+00 E= 6.907324D+00 MO Center= -4.2D-01, 2.3D+00, -5.9D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.341571 4 C dyy 112 -1.044779 4 C dxy 126 -1.013620 5 O s 134 -0.927520 5 O dxx 139 0.895243 5 O dzz 95 0.853887 4 C py 159 0.791851 6 N s 93 0.683951 4 C s 188 -0.685109 7 N s 99 0.667500 4 C py Vector 213 Occ=0.000000D+00 E= 7.022929D+00 MO Center= -6.7D-01, -1.9D+00, -1.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.333850 2 O s 51 -1.263215 2 O dyz 57 0.930659 2 O dyz 42 0.912033 2 O pz 205 -0.834008 8 H s 49 -0.725121 2 O dxz 25 -0.720338 1 C dxy 52 -0.706574 2 O dzz 27 -0.696768 1 C dyy 47 0.540936 2 O dxx Vector 214 Occ=0.000000D+00 E= 7.090114D+00 MO Center= -4.4D-01, 2.1D+00, -6.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.892395 5 O dyz 144 -1.418732 5 O dyz 115 -1.005442 4 C dyz 129 0.540029 5 O pz 39 -0.489106 2 O s 136 -0.466276 5 O dxz 25 0.430936 1 C dxy 184 0.412090 7 N s 142 0.350976 5 O dxz 51 0.308171 2 O dyz Vector 215 Occ=0.000000D+00 E= 7.148359D+00 MO Center= -6.9D-01, -2.1D+00, -1.7D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.571494 2 O dxy 184 -1.551218 7 N s 54 -1.377542 2 O dxy 25 -1.256451 1 C dxy 27 1.142526 1 C dyy 180 0.853170 7 N s 24 -0.841970 1 C dxx 126 -0.846114 5 O s 40 -0.791695 2 O px 50 -0.674208 2 O dyy Vector 216 Occ=0.000000D+00 E= 7.243393D+00 MO Center= -6.5D-01, -1.5D+00, -1.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.962431 2 O s 205 -1.436399 8 H s 6 -1.366987 1 C s 27 -1.362784 1 C dyy 126 1.313684 5 O s 12 1.295997 1 C py 41 1.198685 2 O py 25 -1.165011 1 C dxy 42 1.020299 2 O pz 159 -1.025369 6 N s Vector 217 Occ=0.000000D+00 E= 7.307417D+00 MO Center= -4.2D-01, 2.3D+00, -5.9D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.587246 4 C dxy 135 -1.746061 5 O dxy 141 1.666187 5 O dxy 127 -1.004031 5 O px 184 -0.838195 7 N s 111 -0.723835 4 C dxx 64 -0.634715 3 N s 151 0.634050 6 N s 39 -0.627968 2 O s 159 0.588967 6 N s Vector 218 Occ=0.000000D+00 E= 7.342583D+00 MO Center= -4.7D-01, 1.4D+00, -7.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.609431 5 O s 39 -3.119472 2 O s 99 -3.082003 4 C py 128 -2.820412 5 O py 114 -2.803783 4 C dyy 184 2.421073 7 N s 159 -2.160812 6 N s 12 -1.941749 1 C py 111 -1.823914 4 C dxx 93 -1.711777 4 C s Vector 219 Occ=0.000000D+00 E= 7.442513D+00 MO Center= -6.9D-01, -2.0D+00, -1.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.124450 2 O s 126 -2.618854 5 O s 41 2.486076 2 O py 12 2.132490 1 C py 27 -1.585929 1 C dyy 6 -1.549935 1 C s 14 1.540518 1 C s 101 -1.383030 4 C s 99 1.341857 4 C py 205 1.268180 8 H s Vector 220 Occ=0.000000D+00 E= 8.782125D+00 MO Center= -1.6D-01, -8.1D-01, -3.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.907459 1 C s 6 5.523222 1 C s 97 3.392428 4 C s 18 -3.083587 1 C dxx 23 -3.089267 1 C dzz 21 -3.054731 1 C dyy 24 -3.016586 1 C dxx 27 -2.996464 1 C dyy 29 -2.887007 1 C dzz 188 -1.990720 7 N s Vector 221 Occ=0.000000D+00 E= 8.874267D+00 MO Center= -1.3D-01, 1.1D+00, -2.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.927804 4 C s 93 5.463659 4 C s 159 -3.739265 6 N s 114 -3.212791 4 C dyy 188 3.163610 7 N s 108 -3.060568 4 C dyy 110 -3.019490 4 C dzz 105 -2.989367 4 C dxx 116 -2.832303 4 C dzz 111 -2.789236 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.272651D+01 MO Center= 1.1D+00, -1.7D-01, 5.9D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.045083 7 N s 155 -5.916025 6 N s 188 -5.103357 7 N s 180 4.922829 7 N s 159 4.465298 6 N s 151 -3.856427 6 N s 14 2.864958 1 C s 101 -2.601942 4 C s 197 -2.504570 7 N dzz 192 -2.491886 7 N dxx Vector 223 Occ=0.000000D+00 E= 1.279904D+01 MO Center= -9.1D-01, 1.1D-01, -2.7D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.375938 3 N s 64 6.466945 3 N s 81 -3.250800 3 N dzz 79 -3.211774 3 N dyy 76 -3.186825 3 N dxx 82 -2.957468 3 N dxx 85 -2.883343 3 N dyy 87 -2.775866 3 N dzz 72 -1.984633 3 N s 60 -1.873588 3 N s Vector 224 Occ=0.000000D+00 E= 1.286698D+01 MO Center= 1.1D+00, 7.0D-02, 6.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.231647 6 N s 155 4.967068 6 N s 180 4.601634 7 N s 184 3.938839 7 N s 166 -2.524719 6 N dyy 168 -2.482026 6 N dzz 163 -2.442093 6 N dxx 172 -2.136081 6 N dyy 195 -2.135357 7 N dyy 197 -2.059713 7 N dzz Vector 225 Occ=0.000000D+00 E= 1.768268D+01 MO Center= -6.6D-01, -1.5D+00, -1.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.048639 2 O s 39 5.934242 2 O s 122 3.144170 5 O s 47 -3.059233 2 O dxx 50 -3.052053 2 O dyy 52 -3.039790 2 O dzz 43 -2.576250 2 O s 56 -2.566351 2 O dyy 126 2.567088 5 O s 53 -2.550323 2 O dxx Vector 226 Occ=0.000000D+00 E= 1.778074D+01 MO Center= -4.7D-01, 1.6D+00, -7.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.792170 5 O s 122 6.804359 5 O s 39 -3.405564 2 O s 137 -3.064063 5 O dyy 134 -3.044103 5 O dxx 139 -3.050232 5 O dzz 35 -2.983221 2 O s 99 -2.744092 4 C py 140 -2.713450 5 O dxx 145 -2.706248 5 O dzz Vector 227 Occ=0.000000D+00 E= 3.575821D+01 MO Center= -1.2D-01, 7.8D-01, -1.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.031141 4 C s 93 4.666455 4 C s 159 -4.524669 6 N s 10 -4.272585 1 C s 89 -4.119786 4 C s 188 4.045695 7 N s 111 -3.073035 4 C dxx 114 -3.073851 4 C dyy 116 -3.020877 4 C dzz 110 -2.599727 4 C dzz Vector 228 Occ=0.000000D+00 E= 3.580895D+01 MO Center= -1.6D-01, -5.6D-01, -3.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.610004 1 C s 97 6.131422 4 C s 6 4.751698 1 C s 2 -4.128015 1 C s 29 -3.063239 1 C dzz 27 -2.925162 1 C dyy 24 -2.843207 1 C dxx 23 -2.602638 1 C dzz 18 -2.505327 1 C dxx 72 -2.510919 3 N s Vector 229 Occ=0.000000D+00 E= 5.022878D+01 MO Center= 8.3D-01, -3.0D-01, 4.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.876438 7 N s 180 4.220680 7 N s 188 -3.592056 7 N s 176 -3.510999 7 N s 155 3.081605 6 N s 68 2.769450 3 N s 151 2.776833 6 N s 147 -2.198315 6 N s 201 -2.181848 7 N dyy 203 -2.123841 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.113752D+01 MO Center= 3.3D-01, -5.8D-02, 2.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.575688 7 N s 68 -5.657146 3 N s 155 -5.445348 6 N s 188 -5.023163 7 N s 159 3.906948 6 N s 64 -2.950430 3 N s 180 2.905469 7 N s 101 -2.803609 4 C s 60 2.758423 3 N s 176 -2.690441 7 N s Vector 231 Occ=0.000000D+00 E= 5.126999D+01 MO Center= 8.0D-02, 3.6D-01, 3.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.183745 6 N s 68 -5.551829 3 N s 159 -4.513341 6 N s 64 -3.490257 3 N s 151 3.321620 6 N s 60 3.194088 3 N s 147 -3.153253 6 N s 188 2.712575 7 N s 72 2.461121 3 N s 169 -2.401425 6 N dxx Vector 232 Occ=0.000000D+00 E= 6.706435D+01 MO Center= -5.4D-01, 5.7D-01, -1.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.761685 5 O s 122 3.978737 5 O s 39 3.656174 2 O s 118 -3.375950 5 O s 35 3.350112 2 O s 31 -2.730799 2 O s 117 2.112751 5 O s 140 -1.988367 5 O dxx 145 -1.988056 5 O dzz 143 -1.927189 5 O dyy Vector 233 Occ=0.000000D+00 E= 6.742688D+01 MO Center= -6.0D-01, -4.1D-01, -1.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.751059 2 O s 126 -5.778061 5 O s 35 3.995605 2 O s 31 -3.403713 2 O s 122 -3.068428 5 O s 184 -2.763995 7 N s 118 2.745432 5 O s 43 -2.408221 2 O s 99 2.339710 4 C py 155 2.182825 6 N s center of mass -------------- x = -0.09011929 y = 0.07505244 z = -0.05059789 moments of inertia (a.u.) ------------------ 804.010924759850 -38.824109853186 -17.334964959277 -38.824109853186 240.415997709319 -9.775502130003 -17.334964959277 -9.775502130003 1035.971365390599 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.359444 2.441911 2.441911 -5.243266 1 0 1 0 -1.054250 -1.768405 -1.768405 2.482559 1 0 0 1 0.429994 1.273623 1.273623 -2.117252 2 2 0 0 -25.096087 -79.188912 -79.188912 133.281737 2 1 1 0 5.397187 -10.437046 -10.437046 26.271279 2 1 0 1 -0.346153 -4.761345 -4.761345 9.176538 2 0 2 0 -35.162303 -225.142361 -225.142361 415.122419 2 0 1 1 -3.064932 -2.299770 -2.299770 1.534607 2 0 0 2 -28.997996 -16.112976 -16.112976 3.227956 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.321572 -1.905235 -0.072092 -0.005294 0.002809 0.000835 2 O -1.323915 -4.229134 -0.329878 0.001350 -0.001902 -0.002974 3 N -1.813008 0.210424 -0.066934 0.000405 -0.000992 0.002991 4 C -0.224628 2.326193 -0.031806 -0.001119 0.003788 -0.000996 5 O -0.798481 4.523974 -0.111482 0.000901 -0.005204 0.000595 6 N 2.108471 1.212793 0.151140 0.000941 0.001077 -0.000870 7 N 2.045725 -1.389360 0.080124 0.004761 0.002374 0.000025 8 H -1.497623 -5.037988 1.292788 -0.002014 -0.000762 0.001972 9 H -3.651088 0.282147 -0.542720 -0.000181 -0.000080 -0.001420 10 H 3.773485 2.116928 0.136644 0.000249 -0.001108 -0.000158 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 14.81 | ---------------------------------------- | WALL | 0.01 | 14.83 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 8 -392.70169625 -2.1D-04 0.00528 0.00132 0.01386 0.04526 894.2 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.34620 0.00280 2 Stretch 1 3 1.36978 -0.00197 3 Stretch 1 7 1.28465 0.00444 4 Stretch 2 8 0.96384 0.00229 5 Stretch 3 4 1.40014 0.00065 6 Stretch 3 9 1.00544 0.00053 7 Stretch 4 5 1.20275 -0.00528 8 Stretch 4 6 1.37142 0.00090 9 Stretch 6 7 1.37791 -0.00126 10 Stretch 6 10 1.00264 -0.00031 11 Bend 1 2 8 110.66931 0.00050 12 Bend 1 3 4 107.92115 0.00018 13 Bend 1 3 9 125.99724 -0.00017 14 Bend 1 7 6 103.74309 -0.00053 15 Bend 2 1 3 121.31957 0.00018 16 Bend 2 1 7 125.78131 0.00023 17 Bend 3 1 7 112.83302 -0.00042 18 Bend 3 4 5 128.40365 -0.00080 19 Bend 3 4 6 101.41042 0.00109 20 Bend 4 3 9 123.63453 -0.00013 21 Bend 4 6 7 113.93579 -0.00032 22 Bend 4 6 10 125.84270 0.00071 23 Bend 5 4 6 130.18020 -0.00029 24 Bend 7 6 10 119.85712 -0.00038 25 Torsion 1 3 4 5 176.95810 -0.00008 26 Torsion 1 3 4 6 -3.85012 -0.00006 27 Torsion 1 7 6 4 -1.80820 0.00018 28 Torsion 1 7 6 10 -175.27755 0.00007 29 Torsion 2 1 3 4 -174.02018 0.00041 30 Torsion 2 1 3 9 -11.37486 -0.00002 31 Torsion 2 1 7 6 176.15011 -0.00051 32 Torsion 3 1 2 8 -98.83457 0.00060 33 Torsion 3 1 7 6 -0.90839 -0.00018 34 Torsion 3 4 6 7 3.55634 -0.00009 35 Torsion 3 4 6 10 176.56716 -0.00006 36 Torsion 4 3 1 7 3.18659 0.00010 37 Torsion 5 4 3 9 13.80717 0.00035 38 Torsion 5 4 6 7 -177.27266 -0.00008 39 Torsion 5 4 6 10 -4.26183 -0.00005 40 Torsion 6 4 3 9 -167.00105 0.00037 41 Torsion 7 1 2 8 84.33909 0.00097 42 Torsion 7 1 3 9 165.83191 -0.00033 Restricting large step in mode 1 eval= 5.9D-05 step=-1.5D+01 new=-3.0D-01 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 895.5 Time prior to 1st pass: 895.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7006350075 -6.95D+02 5.33D-04 1.01D-02 902.9 d= 0,ls=0.0,diis 2 -392.7020338144 -1.40D-03 9.85D-05 2.87D-04 910.3 d= 0,ls=0.0,diis 3 -392.7020930222 -5.92D-05 2.49D-05 7.93D-05 917.4 d= 0,ls=0.0,diis 4 -392.7021001335 -7.11D-06 1.38D-05 1.28D-05 924.4 d= 0,ls=0.0,diis 5 -392.7021017543 -1.62D-06 2.99D-06 5.71D-07 932.4 d= 0,ls=0.0,diis 6 -392.7021018183 -6.40D-08 1.58D-06 2.18D-07 939.7 Total DFT energy = -392.702101818299 One electron energy = -1133.618974085515 Coulomb energy = 488.497072070384 Exchange-Corr. energy = -49.818414273742 Nuclear repulsion energy = 302.238214470574 Numeric. integr. density = 51.999999638612 Total iterative time = 44.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.969518D+01 MO Center= -7.2D-01, -2.2D+00, -1.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553976 2 O s 31 0.464428 2 O s 39 0.025156 2 O s Vector 2 Occ=2.000000D+00 E=-1.960418D+01 MO Center= -4.1D-01, 2.4D+00, -6.4D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553963 5 O s 118 0.464542 5 O s 126 0.029324 5 O s Vector 3 Occ=2.000000D+00 E=-1.482652D+01 MO Center= 1.1D+00, 6.4D-01, 8.5D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560353 6 N s 147 0.458808 6 N s 155 0.038780 6 N s Vector 4 Occ=2.000000D+00 E=-1.481893D+01 MO Center= -9.6D-01, 1.2D-01, -4.2D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560346 3 N s 60 0.458808 3 N s 68 0.036986 3 N s Vector 5 Occ=2.000000D+00 E=-1.479824D+01 MO Center= 1.1D+00, -7.4D-01, 5.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560359 7 N s 176 0.458784 7 N s 184 0.041508 7 N s 188 -0.030145 7 N s Vector 6 Occ=2.000000D+00 E=-1.069159D+01 MO Center= -1.2D-01, 1.2D+00, -2.5D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566414 4 C s 89 0.453233 4 C s 97 0.067539 4 C s 93 0.026897 4 C s Vector 7 Occ=2.000000D+00 E=-1.069113D+01 MO Center= -1.8D-01, -1.0D+00, -3.1D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566411 1 C s 2 0.453189 1 C s 10 0.067651 1 C s 6 0.027927 1 C s Vector 8 Occ=2.000000D+00 E=-1.252261D+00 MO Center= -2.8D-01, -1.1D+00, -1.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.364101 2 O s 39 0.224621 2 O s 6 0.211134 1 C s 64 0.172967 3 N s 180 0.164905 7 N s 151 0.160097 6 N s 31 -0.124677 2 O s 93 0.117293 4 C s 10 0.091503 1 C s 2 -0.087669 1 C s Vector 9 Occ=2.000000D+00 E=-1.208165D+00 MO Center= -1.8D-01, -1.2D-01, -1.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.319771 2 O s 39 0.232451 2 O s 122 -0.222414 5 O s 151 -0.212188 6 N s 93 -0.197466 4 C s 126 -0.168583 5 O s 64 -0.133905 3 N s 180 -0.111929 7 N s 31 -0.109703 2 O s 89 0.084520 4 C s Vector 10 Occ=2.000000D+00 E=-1.150497D+00 MO Center= -3.0D-02, 1.1D+00, -2.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.393070 5 O s 126 0.262258 5 O s 180 -0.202318 7 N s 151 -0.168815 6 N s 118 -0.135381 5 O s 35 0.131833 2 O s 93 0.115639 4 C s 95 0.111030 4 C py 91 0.094630 4 C py 124 -0.088670 5 O py Vector 11 Occ=2.000000D+00 E=-1.047024D+00 MO Center= -3.1D-01, 1.2D-01, -3.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.424433 3 N s 151 -0.228906 6 N s 68 0.178808 3 N s 180 -0.169089 7 N s 60 -0.145659 3 N s 155 -0.121576 6 N s 59 -0.093806 3 N s 184 -0.086408 7 N s 147 0.080708 6 N s 122 -0.079295 5 O s Vector 12 Occ=2.000000D+00 E=-9.411131D-01 MO Center= 5.8D-01, 3.8D-03, 3.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.300871 6 N s 180 -0.297058 7 N s 6 -0.219608 1 C s 155 0.146875 6 N s 122 -0.137517 5 O s 93 0.136474 4 C s 184 -0.125065 7 N s 35 0.102283 2 O s 147 -0.101387 6 N s 176 0.099715 7 N s Vector 13 Occ=2.000000D+00 E=-7.687533D-01 MO Center= 3.6D-02, 1.2D-01, -6.6D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.255144 4 C s 152 -0.184518 6 N px 65 0.140473 3 N px 225 -0.140954 10 H s 148 -0.126838 6 N px 66 0.122407 3 N py 215 -0.121127 9 H s 151 -0.110616 6 N s 95 -0.106703 4 C py 155 -0.105955 6 N s Vector 14 Occ=2.000000D+00 E=-7.540434D-01 MO Center= -3.1D-01, -6.6D-01, -1.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.276164 1 C s 37 0.178381 2 O py 180 -0.178618 7 N s 153 0.130625 6 N py 94 0.124193 4 C px 33 0.120559 2 O py 66 -0.119218 3 N py 68 -0.105827 3 N s 41 0.104923 2 O py 64 -0.103823 3 N s Vector 15 Occ=2.000000D+00 E=-6.755644D-01 MO Center= -5.1D-01, -5.6D-01, -3.6D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 -0.202116 3 N py 8 0.197817 1 C py 93 -0.160104 4 C s 62 -0.133651 3 N py 4 0.130191 1 C py 126 0.119735 5 O s 37 -0.115076 2 O py 122 0.115642 5 O s 36 -0.113894 2 O px 65 0.112570 3 N px Vector 16 Occ=2.000000D+00 E=-6.333676D-01 MO Center= 1.5D-01, -5.9D-01, 1.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.197565 6 N py 38 0.162855 2 O pz 182 -0.161549 7 N py 149 0.130010 6 N py 39 -0.123190 2 O s 205 0.120670 8 H s 7 0.116347 1 C px 181 -0.112186 7 N px 34 0.111267 2 O pz 42 0.107827 2 O pz Vector 17 Occ=2.000000D+00 E=-6.002887D-01 MO Center= -9.5D-02, 3.5D-01, -2.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.191084 6 N px 94 -0.184890 4 C px 65 0.172259 3 N px 215 -0.162097 9 H s 148 0.127628 6 N px 90 -0.123278 4 C px 225 0.121116 10 H s 61 0.114842 3 N px 156 0.114092 6 N px 67 0.112447 3 N pz Vector 18 Occ=2.000000D+00 E=-5.852281D-01 MO Center= 2.1D-01, 7.8D-03, -8.5D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.150907 6 N px 225 0.142622 10 H s 96 -0.130024 4 C pz 65 0.128617 3 N px 37 -0.127975 2 O py 154 -0.123215 6 N pz 183 -0.115002 7 N pz 9 -0.111865 1 C pz 67 -0.111575 3 N pz 8 0.108508 1 C py Vector 19 Occ=2.000000D+00 E=-5.354933D-01 MO Center= -3.1D-01, -3.8D-01, -1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.236341 2 O pz 39 -0.189670 2 O s 42 0.178897 2 O pz 34 0.161011 2 O pz 96 -0.145975 4 C pz 126 -0.139657 5 O s 35 -0.133916 2 O s 124 -0.131182 5 O py 37 0.129393 2 O py 154 -0.121656 6 N pz Vector 20 Occ=2.000000D+00 E=-5.297320D-01 MO Center= -4.6D-01, 1.5D+00, -9.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 0.280628 5 O py 126 0.279012 5 O s 122 0.223870 5 O s 95 -0.198954 4 C py 120 0.198841 5 O py 128 0.181626 5 O py 93 -0.150984 4 C s 91 -0.129298 4 C py 36 0.119163 2 O px 38 0.101338 2 O pz Vector 21 Occ=2.000000D+00 E=-4.546466D-01 MO Center= -5.1D-01, -1.4D+00, -1.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.362277 2 O px 40 0.325687 2 O px 32 0.244052 2 O px 37 -0.113942 2 O py 41 -0.110357 2 O py 125 0.100123 5 O pz 97 0.096461 4 C s 182 0.093173 7 N py 180 -0.086418 7 N s 129 0.084317 5 O pz Vector 22 Occ=2.000000D+00 E=-4.399216D-01 MO Center= 9.9D-02, 3.6D-01, -4.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.239967 5 O pz 183 -0.204469 7 N pz 129 0.203368 5 O pz 187 -0.166458 7 N pz 121 0.160555 5 O pz 96 0.152629 4 C pz 179 -0.132155 7 N pz 154 -0.123345 6 N pz 36 -0.119356 2 O px 38 0.109797 2 O pz Vector 23 Occ=2.000000D+00 E=-4.257397D-01 MO Center= 7.5D-01, -1.7D-01, 2.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.263508 7 N px 180 0.237392 7 N s 184 0.218687 7 N s 185 0.218611 7 N px 177 0.185135 7 N px 123 0.155307 5 O px 182 -0.145308 7 N py 6 -0.137345 1 C s 127 0.132442 5 O px 151 -0.121938 6 N s Vector 24 Occ=2.000000D+00 E=-4.031017D-01 MO Center= -2.2D-01, 1.3D-01, 2.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.313130 3 N pz 71 0.281387 3 N pz 154 -0.229113 6 N pz 158 -0.207091 6 N pz 63 0.202111 3 N pz 150 -0.146959 6 N pz 9 0.113465 1 C pz 69 -0.089349 3 N px 38 -0.085271 2 O pz 125 -0.083491 5 O pz Vector 25 Occ=2.000000D+00 E=-3.562504D-01 MO Center= -1.3D-01, 1.5D+00, -4.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.354635 5 O px 127 0.322613 5 O px 119 0.240518 5 O px 184 -0.163955 7 N s 112 0.139877 4 C dxy 66 0.138083 3 N py 159 -0.133239 6 N s 181 -0.106069 7 N px 182 0.103947 7 N py 152 0.096857 6 N px Vector 26 Occ=2.000000D+00 E=-2.969677D-01 MO Center= 2.9D-01, 4.1D-01, 1.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 -0.240989 6 N pz 154 -0.233404 6 N pz 125 0.228183 5 O pz 183 0.215641 7 N pz 129 0.210724 5 O pz 187 0.209550 7 N pz 9 0.181456 1 C pz 13 0.168054 1 C pz 121 0.153199 5 O pz 150 -0.152242 6 N pz Vector 27 Occ=0.000000D+00 E=-1.744991D-02 MO Center= -1.3D+00, -2.3D+00, 9.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 -1.576666 8 H s 188 1.552202 7 N s 101 1.281009 4 C s 16 -1.181229 1 C py 14 -1.032675 1 C s 217 -0.860996 9 H s 72 0.834149 3 N s 103 -0.457225 4 C py 159 -0.370735 6 N s 161 0.311297 6 N py Vector 28 Occ=0.000000D+00 E= 5.477800D-03 MO Center= 5.2D-01, 2.7D-01, -5.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.684551 10 H s 217 1.266956 9 H s 207 -1.188435 8 H s 188 -1.040376 7 N s 160 -0.820776 6 N px 72 -0.673255 3 N s 226 0.588113 10 H s 16 -0.575208 1 C py 161 -0.564052 6 N py 14 0.552011 1 C s Vector 29 Occ=0.000000D+00 E= 1.179859D-02 MO Center= -1.8D-01, 3.4D-01, -1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.320205 9 H s 227 -1.978285 10 H s 188 1.665687 7 N s 73 1.506139 3 N px 14 -1.423769 1 C s 160 1.379760 6 N px 159 -0.931372 6 N s 216 0.767781 9 H s 101 0.708767 4 C s 102 0.699387 4 C px Vector 30 Occ=0.000000D+00 E= 3.994776D-02 MO Center= -2.9D-01, -6.3D-01, 3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.702900 1 C s 16 2.624036 1 C py 72 -1.885992 3 N s 159 1.491767 6 N s 17 1.428182 1 C pz 97 1.269750 4 C s 188 -1.085723 7 N s 103 1.054636 4 C py 73 -0.940980 3 N px 190 -0.913589 7 N py Vector 31 Occ=0.000000D+00 E= 4.842278D-02 MO Center= 9.3D-02, -5.8D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.895536 1 C s 101 4.768143 4 C s 188 -2.878811 7 N s 72 -2.790311 3 N s 159 -1.991460 6 N s 10 1.807464 1 C s 207 -1.424645 8 H s 227 -1.383628 10 H s 15 1.340693 1 C px 97 1.293153 4 C s Vector 32 Occ=0.000000D+00 E= 5.350617D-02 MO Center= 1.0D-01, -1.9D-01, -3.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -1.200366 5 O s 101 1.162337 4 C s 16 1.016175 1 C py 103 0.834279 4 C py 206 0.763189 8 H s 14 0.746387 1 C s 97 0.665065 4 C s 227 -0.614464 10 H s 17 -0.598763 1 C pz 191 0.564729 7 N pz Vector 33 Occ=0.000000D+00 E= 6.115475D-02 MO Center= 4.3D-01, -1.4D-01, -1.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.504602 1 C px 188 -3.269022 7 N s 72 2.103563 3 N s 16 -2.031911 1 C py 217 1.648902 9 H s 130 1.582064 5 O s 101 -1.543392 4 C s 103 -1.515947 4 C py 102 -1.375570 4 C px 159 1.202546 6 N s Vector 34 Occ=0.000000D+00 E= 6.369331D-02 MO Center= -1.1D+00, 2.0D-01, -1.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.211936 3 N s 15 3.448657 1 C px 14 -2.876529 1 C s 103 2.711617 4 C py 130 -2.072147 5 O s 101 -1.764263 4 C s 207 1.704899 8 H s 159 1.551553 6 N s 102 -1.502242 4 C px 74 -1.444738 3 N py Vector 35 Occ=0.000000D+00 E= 7.746383D-02 MO Center= -2.4D-01, 1.6D-01, 4.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.261830 1 C py 101 -3.222241 4 C s 14 2.793906 1 C s 188 -2.214309 7 N s 72 -2.111545 3 N s 159 1.988065 6 N s 104 -1.876825 4 C pz 17 1.602757 1 C pz 190 -1.144409 7 N py 130 0.873055 5 O s Vector 36 Occ=0.000000D+00 E= 8.606551D-02 MO Center= -1.2D-01, 8.8D-01, 1.1D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.649247 1 C py 101 -2.240025 4 C s 159 1.840829 6 N s 72 -1.637811 3 N s 43 1.590015 2 O s 102 -1.467790 4 C px 104 -1.329563 4 C pz 207 1.321327 8 H s 130 0.973721 5 O s 188 -0.772493 7 N s Vector 37 Occ=0.000000D+00 E= 9.771356D-02 MO Center= -2.6D-01, -2.1D-01, 5.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.603525 1 C s 101 -8.463372 4 C s 159 5.379922 6 N s 188 -5.250909 7 N s 103 4.710368 4 C py 72 4.253358 3 N s 207 -2.962355 8 H s 160 -2.526299 6 N px 43 -2.157351 2 O s 161 -1.982679 6 N py Vector 38 Occ=0.000000D+00 E= 1.057289D-01 MO Center= -2.8D-01, 8.2D-01, 2.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.540923 6 N s 102 7.064723 4 C px 14 -5.563799 1 C s 72 4.888155 3 N s 101 4.554459 4 C s 217 3.722683 9 H s 15 3.122429 1 C px 227 -2.967147 10 H s 43 1.916318 2 O s 103 -1.136754 4 C py Vector 39 Occ=0.000000D+00 E= 1.193695D-01 MO Center= 1.7D-01, -3.4D-01, -2.8D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -20.506670 4 C s 14 18.890138 1 C s 188 -16.597791 7 N s 159 13.883423 6 N s 16 11.156193 1 C py 103 8.230299 4 C py 190 -4.137383 7 N py 161 -4.077342 6 N py 43 3.022011 2 O s 207 2.777381 8 H s Vector 40 Occ=0.000000D+00 E= 1.337836D-01 MO Center= -4.4D-01, 3.4D-02, -7.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.669963 4 C s 14 -3.830493 1 C s 73 -3.641575 3 N px 16 -2.551150 1 C py 10 2.015220 1 C s 103 -2.016698 4 C py 160 -1.848961 6 N px 217 -1.668058 9 H s 216 -1.277239 9 H s 72 -1.167087 3 N s Vector 41 Occ=0.000000D+00 E= 1.433216D-01 MO Center= -1.9D+00, 2.0D-01, -3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.955244 1 C s 159 6.636224 6 N s 73 -4.788634 3 N px 188 -4.580012 7 N s 16 4.335778 1 C py 217 -4.210089 9 H s 101 -3.906896 4 C s 10 2.839661 1 C s 103 2.460662 4 C py 72 -2.071829 3 N s Vector 42 Occ=0.000000D+00 E= 1.449839D-01 MO Center= 1.2D+00, 6.1D-01, -3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.118283 1 C s 101 -9.966388 4 C s 161 4.422180 6 N py 160 4.122996 6 N px 16 3.975229 1 C py 188 3.396258 7 N s 103 3.306367 4 C py 159 -3.277121 6 N s 227 -2.858085 10 H s 74 2.098582 3 N py Vector 43 Occ=0.000000D+00 E= 1.541027D-01 MO Center= 1.4D+00, 4.2D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.383767 4 C s 188 -5.633801 7 N s 160 4.219597 6 N px 159 4.147439 6 N s 73 3.244293 3 N px 227 -3.192584 10 H s 14 -2.790485 1 C s 190 -2.698213 7 N py 16 -2.157012 1 C py 97 2.037721 4 C s Vector 44 Occ=0.000000D+00 E= 1.652550D-01 MO Center= -2.2D-01, -1.0D+00, -6.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.039528 6 N s 188 -5.826141 7 N s 16 4.422579 1 C py 190 -3.253822 7 N py 101 -3.076274 4 C s 161 -3.070462 6 N py 14 -2.921668 1 C s 72 2.850832 3 N s 206 2.422427 8 H s 15 2.245101 1 C px Vector 45 Occ=0.000000D+00 E= 1.868658D-01 MO Center= 9.2D-02, -7.6D-01, 3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.540653 1 C s 101 -4.560527 4 C s 14 3.804173 1 C s 74 3.065667 3 N py 97 -2.255380 4 C s 188 2.266222 7 N s 102 2.210721 4 C px 190 1.770059 7 N py 189 1.452181 7 N px 207 -1.282453 8 H s Vector 46 Occ=0.000000D+00 E= 1.937926D-01 MO Center= 5.9D-01, -4.9D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.708793 4 C s 188 3.785578 7 N s 189 -3.206218 7 N px 160 2.299199 6 N px 15 2.180613 1 C px 14 2.151361 1 C s 159 -2.140256 6 N s 190 1.974853 7 N py 73 -1.888189 3 N px 101 -1.788545 4 C s Vector 47 Occ=0.000000D+00 E= 2.018886D-01 MO Center= 7.6D-01, -9.3D-02, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.414229 6 N s 162 -2.870677 6 N pz 72 2.190489 3 N s 101 -2.108248 4 C s 191 2.109378 7 N pz 97 -1.639532 4 C s 43 -1.467050 2 O s 104 1.311817 4 C pz 190 -1.143677 7 N py 73 1.050761 3 N px Vector 48 Occ=0.000000D+00 E= 2.097291D-01 MO Center= -2.6D-01, -1.3D-01, 3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.358092 4 C s 72 -11.243321 3 N s 159 -7.201777 6 N s 97 4.272292 4 C s 16 -3.223076 1 C py 10 3.203217 1 C s 103 -3.160478 4 C py 216 2.196367 9 H s 43 -2.165196 2 O s 207 -1.732471 8 H s Vector 49 Occ=0.000000D+00 E= 2.294667D-01 MO Center= -1.3D-01, -2.6D-01, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 5.109972 1 C py 17 -2.834933 1 C pz 14 2.602973 1 C s 190 -2.390351 7 N py 10 2.345215 1 C s 191 2.068601 7 N pz 73 -1.926972 3 N px 102 1.864222 4 C px 74 1.832650 3 N py 160 1.796080 6 N px Vector 50 Occ=0.000000D+00 E= 2.340007D-01 MO Center= -1.3D-01, -7.5D-01, 1.1D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.930450 1 C s 74 4.798294 3 N py 72 -3.624769 3 N s 101 -3.475587 4 C s 15 -3.396933 1 C px 190 -3.156821 7 N py 16 3.084310 1 C py 160 2.646310 6 N px 10 2.230748 1 C s 159 1.475393 6 N s Vector 51 Occ=0.000000D+00 E= 2.378455D-01 MO Center= -1.3D-01, -1.4D-01, 5.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.721181 6 N s 72 -7.282240 3 N s 102 -3.583134 4 C px 101 -3.482349 4 C s 161 3.381126 6 N py 16 3.312227 1 C py 226 -2.733830 10 H s 14 2.616254 1 C s 73 -2.193652 3 N px 190 -1.851858 7 N py Vector 52 Occ=0.000000D+00 E= 2.460486D-01 MO Center= -2.1D-01, -1.2D+00, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.623343 6 N s 14 -8.137841 1 C s 16 -4.823877 1 C py 161 -4.587126 6 N py 10 -4.334790 1 C s 15 -3.848840 1 C px 188 -3.838656 7 N s 97 -3.549025 4 C s 190 -3.151743 7 N py 73 3.051834 3 N px Vector 53 Occ=0.000000D+00 E= 2.657156D-01 MO Center= -3.1D-02, 1.7D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.183398 6 N s 188 -6.715998 7 N s 73 -6.030696 3 N px 216 -5.607221 9 H s 226 -4.611041 10 H s 97 4.242829 4 C s 160 3.550677 6 N px 10 3.248407 1 C s 14 2.806060 1 C s 75 -1.941411 3 N pz Vector 54 Occ=0.000000D+00 E= 2.696557D-01 MO Center= 5.4D-02, -5.8D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.442435 6 N s 188 -7.368850 7 N s 190 -5.923321 7 N py 161 -4.529115 6 N py 16 3.014517 1 C py 45 -2.359296 2 O py 15 -2.010781 1 C px 189 -1.991011 7 N px 97 1.928932 4 C s 130 -1.457111 5 O s Vector 55 Occ=0.000000D+00 E= 2.811392D-01 MO Center= -4.3D-01, -3.0D-01, -4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.468109 1 C s 188 -7.650444 7 N s 74 4.553248 3 N py 206 -4.256551 8 H s 101 -4.171141 4 C s 46 3.324266 2 O pz 161 -2.928967 6 N py 43 2.770505 2 O s 102 2.718556 4 C px 226 2.381683 10 H s Vector 56 Occ=0.000000D+00 E= 2.905963D-01 MO Center= -1.3D-01, 5.6D-01, 6.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 22.109146 6 N s 188 -18.394683 7 N s 101 -11.373594 4 C s 14 10.486051 1 C s 72 -8.387167 3 N s 190 -7.450695 7 N py 16 6.699164 1 C py 216 3.546573 9 H s 10 3.338698 1 C s 184 2.997954 7 N s Vector 57 Occ=0.000000D+00 E= 3.009357D-01 MO Center= -2.4D-01, -3.3D-01, -3.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.905824 3 N s 101 -5.649813 4 C s 188 4.795724 7 N s 161 4.446844 6 N py 190 4.058943 7 N py 43 -3.281952 2 O s 130 -3.153598 5 O s 14 2.777359 1 C s 16 -2.619006 1 C py 97 -2.454645 4 C s Vector 58 Occ=0.000000D+00 E= 3.047626D-01 MO Center= 1.3D-01, -6.2D-02, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 19.403582 7 N s 159 -15.322076 6 N s 161 9.636373 6 N py 190 8.304168 7 N py 72 -6.133134 3 N s 73 4.152963 3 N px 102 -4.147740 4 C px 216 4.091129 9 H s 206 -3.713211 8 H s 43 3.529342 2 O s Vector 59 Occ=0.000000D+00 E= 3.220653D-01 MO Center= -1.3D-01, 1.0D+00, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.903027 7 N s 159 -11.732475 6 N s 72 -5.550599 3 N s 190 5.510303 7 N py 43 4.103921 2 O s 206 -3.129109 8 H s 10 -2.881744 1 C s 46 2.891218 2 O pz 104 2.842437 4 C pz 161 2.663253 6 N py Vector 60 Occ=0.000000D+00 E= 3.276673D-01 MO Center= 1.3D-01, 4.0D-01, 9.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.316278 6 N s 101 -8.178001 4 C s 72 -7.761782 3 N s 73 -6.652392 3 N px 14 6.426379 1 C s 160 -6.135830 6 N px 161 -5.324440 6 N py 226 4.028191 10 H s 16 3.670350 1 C py 155 -3.679956 6 N s Vector 61 Occ=0.000000D+00 E= 3.389966D-01 MO Center= -4.6D-02, 1.2D+00, 3.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 25.430543 6 N s 188 -21.919803 7 N s 190 -7.756710 7 N py 161 -7.403135 6 N py 101 -5.111751 4 C s 14 5.056947 1 C s 102 -3.873242 4 C px 160 3.480929 6 N px 97 -2.976695 4 C s 131 2.927782 5 O px Vector 62 Occ=0.000000D+00 E= 3.449002D-01 MO Center= -1.0D-01, 1.9D+00, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 29.993227 6 N s 188 -28.283710 7 N s 14 25.396778 1 C s 101 -25.210337 4 C s 103 12.428055 4 C py 16 10.739184 1 C py 190 -7.285178 7 N py 97 -6.306376 4 C s 161 -6.201002 6 N py 10 4.052925 1 C s Vector 63 Occ=0.000000D+00 E= 3.542246D-01 MO Center= 2.8D-01, 1.4D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.041067 7 N s 101 14.593245 4 C s 159 -12.432607 6 N s 14 -10.916985 1 C s 16 -10.100439 1 C py 160 -7.777886 6 N px 190 7.170127 7 N py 130 -6.057262 5 O s 103 -5.482694 4 C py 226 4.582196 10 H s Vector 64 Occ=0.000000D+00 E= 3.752754D-01 MO Center= -5.5D-01, -5.4D-01, -3.2D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.618064 2 O s 101 -8.909685 4 C s 72 6.522274 3 N s 10 -6.065220 1 C s 159 -5.419419 6 N s 16 4.373309 1 C py 97 -4.332151 4 C s 14 3.826812 1 C s 73 3.814962 3 N px 102 3.521007 4 C px Vector 65 Occ=0.000000D+00 E= 3.871254D-01 MO Center= 5.6D-01, 5.8D-02, 8.1D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.064251 7 N s 43 -8.995564 2 O s 160 8.684699 6 N px 159 -7.426552 6 N s 72 6.259498 3 N s 97 5.981715 4 C s 226 -5.410209 10 H s 101 4.138287 4 C s 189 -3.848783 7 N px 161 3.745164 6 N py Vector 66 Occ=0.000000D+00 E= 4.074633D-01 MO Center= -5.9D-01, 6.7D-01, -4.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.279388 2 O s 130 -10.630863 5 O s 74 7.067188 3 N py 188 6.700341 7 N s 161 5.029605 6 N py 159 -4.524248 6 N s 190 4.273537 7 N py 132 4.166801 5 O py 206 -3.969208 8 H s 160 -3.041597 6 N px Vector 67 Occ=0.000000D+00 E= 4.636008D-01 MO Center= -4.1D-01, 4.8D-02, -1.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.844107 6 N s 216 -4.781241 9 H s 188 -4.390157 7 N s 130 4.156131 5 O s 101 -3.969876 4 C s 68 -3.040689 3 N s 99 -3.026046 4 C py 73 -2.815363 3 N px 12 2.794261 1 C py 226 -2.783887 10 H s Vector 68 Occ=0.000000D+00 E= 5.045344D-01 MO Center= -8.7D-02, 1.0D-02, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 20.988446 6 N s 188 -17.208249 7 N s 10 13.408577 1 C s 97 -9.985563 4 C s 14 8.488704 1 C s 101 -8.522087 4 C s 190 -7.091080 7 N py 161 -5.061507 6 N py 130 4.875224 5 O s 226 -4.576180 10 H s Vector 69 Occ=0.000000D+00 E= 5.150342D-01 MO Center= -5.4D-01, -1.7D+00, 4.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.219576 1 C s 97 3.979657 4 C s 206 -3.316006 8 H s 73 -2.914370 3 N px 14 2.497930 1 C s 45 -2.163944 2 O py 43 -2.024021 2 O s 74 -1.925838 3 N py 216 -1.638869 9 H s 217 -1.635424 9 H s Vector 70 Occ=0.000000D+00 E= 5.339753D-01 MO Center= 5.4D-02, -2.1D-02, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.489748 4 C s 10 11.479286 1 C s 72 -5.682076 3 N s 101 5.229531 4 C s 159 -5.178758 6 N s 93 -3.717969 4 C s 14 3.326259 1 C s 184 -3.254518 7 N s 11 2.913311 1 C px 6 -2.624889 1 C s Vector 71 Occ=0.000000D+00 E= 5.462054D-01 MO Center= -9.2D-02, -4.3D-01, -3.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.003637 1 C s 72 -6.169630 3 N s 97 4.360502 4 C s 101 3.687186 4 C s 6 -3.416141 1 C s 43 -3.201889 2 O s 216 2.748580 9 H s 68 -2.536039 3 N s 11 -2.152897 1 C px 14 1.951078 1 C s Vector 72 Occ=0.000000D+00 E= 5.819234D-01 MO Center= -2.2D-01, -7.4D-01, 1.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.108605 6 N s 188 -9.071842 7 N s 10 5.880194 1 C s 101 -4.756901 4 C s 14 4.034653 1 C s 16 3.676443 1 C py 97 -3.652772 4 C s 206 2.923872 8 H s 190 -2.659575 7 N py 184 -2.600329 7 N s Vector 73 Occ=0.000000D+00 E= 5.997383D-01 MO Center= -1.3D-01, -4.9D-01, 1.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.183385 4 C s 10 8.311026 1 C s 72 -6.398203 3 N s 101 5.160163 4 C s 159 -3.926888 6 N s 12 3.649211 1 C py 160 3.137902 6 N px 73 -3.004379 3 N px 68 -2.915649 3 N s 14 2.770199 1 C s Vector 74 Occ=0.000000D+00 E= 6.065929D-01 MO Center= 2.8D-01, 2.0D-01, -1.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -10.210236 3 N s 14 9.950979 1 C s 188 -8.151665 7 N s 68 -7.484789 3 N s 10 6.517529 1 C s 101 -5.420146 4 C s 99 -5.247858 4 C py 16 4.979425 1 C py 130 4.600312 5 O s 226 4.184354 10 H s Vector 75 Occ=0.000000D+00 E= 6.209646D-01 MO Center= -1.4D-01, -1.1D-01, 3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -8.094380 6 N s 97 7.748534 4 C s 188 7.132000 7 N s 161 4.474229 6 N py 190 3.688223 7 N py 99 -3.647801 4 C py 160 3.495409 6 N px 10 -3.335392 1 C s 43 3.307210 2 O s 226 -3.294872 10 H s Vector 76 Occ=0.000000D+00 E= 6.387070D-01 MO Center= -5.2D-02, -4.9D-01, -5.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.285432 4 C s 10 -7.332324 1 C s 188 5.524447 7 N s 99 -5.298150 4 C py 72 -4.984006 3 N s 68 -4.902118 3 N s 159 -4.363530 6 N s 155 -3.847613 6 N s 160 3.110845 6 N px 93 -2.779737 4 C s Vector 77 Occ=0.000000D+00 E= 6.566138D-01 MO Center= -2.6D-01, 8.3D-01, -2.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.643831 6 N s 97 -7.509480 4 C s 216 6.972389 9 H s 73 5.668482 3 N px 102 -5.336693 4 C px 72 -5.085087 3 N s 226 -4.705729 10 H s 98 -4.334674 4 C px 161 4.197453 6 N py 101 -3.942076 4 C s Vector 78 Occ=0.000000D+00 E= 6.673590D-01 MO Center= 3.5D-01, -5.9D-03, 1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.219368 4 C s 188 6.475036 7 N s 11 -5.026047 1 C px 101 3.791375 4 C s 130 -3.464653 5 O s 72 -3.385733 3 N s 184 3.333967 7 N s 160 3.134982 6 N px 226 -3.135604 10 H s 93 -2.954825 4 C s Vector 79 Occ=0.000000D+00 E= 6.968837D-01 MO Center= -3.8D-01, -5.4D-01, 1.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.857879 3 N s 68 -4.767218 3 N s 14 -4.340398 1 C s 10 -2.560635 1 C s 74 -1.682671 3 N py 64 1.589194 3 N s 184 -1.572735 7 N s 6 1.251268 1 C s 100 1.204820 4 C pz 188 1.192526 7 N s Vector 80 Occ=0.000000D+00 E= 7.115390D-01 MO Center= -6.5D-01, 3.8D-01, -6.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.330852 3 N s 10 -4.946263 1 C s 101 -4.576727 4 C s 155 -3.938825 6 N s 184 -3.300723 7 N s 97 -2.972886 4 C s 69 2.945659 3 N px 73 2.812391 3 N px 98 2.611007 4 C px 12 -2.516910 1 C py Vector 81 Occ=0.000000D+00 E= 7.203140D-01 MO Center= -2.1D-01, 3.5D-01, 1.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.771706 3 N s 68 4.918035 3 N s 188 -3.570760 7 N s 73 3.448647 3 N px 97 -3.172007 4 C s 155 -3.070689 6 N s 98 2.954420 4 C px 101 -2.814030 4 C s 184 -2.542361 7 N s 99 2.527046 4 C py Vector 82 Occ=0.000000D+00 E= 7.289403D-01 MO Center= -1.9D-01, 9.4D-01, -1.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.290843 4 C s 98 -4.930284 4 C px 43 -4.875731 2 O s 10 4.659829 1 C s 130 -4.175663 5 O s 12 -3.828608 1 C py 160 -3.767159 6 N px 72 -3.561190 3 N s 184 3.029736 7 N s 226 3.032030 10 H s Vector 83 Occ=0.000000D+00 E= 7.494197D-01 MO Center= -1.9D-01, 1.8D-01, 2.9D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.127303 4 C s 14 -7.875002 1 C s 43 6.813236 2 O s 99 6.601748 4 C py 12 6.272995 1 C py 130 -5.408323 5 O s 159 -4.447784 6 N s 184 -3.747623 7 N s 155 3.719947 6 N s 70 3.154657 3 N py Vector 84 Occ=0.000000D+00 E= 7.618296D-01 MO Center= 5.7D-01, 2.8D-01, 2.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.659218 3 N s 188 -4.475750 7 N s 159 -4.221497 6 N s 72 3.901243 3 N s 11 2.729318 1 C px 101 2.457047 4 C s 184 2.426046 7 N s 155 2.374794 6 N s 99 2.220763 4 C py 98 2.045033 4 C px Vector 85 Occ=0.000000D+00 E= 7.755323D-01 MO Center= 3.0D-01, -1.3D-01, -1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.133415 6 N s 184 5.508587 7 N s 159 -3.805243 6 N s 160 3.363150 6 N px 188 -3.082570 7 N s 43 -2.886835 2 O s 226 -2.748278 10 H s 73 2.506022 3 N px 14 2.429062 1 C s 151 -2.213172 6 N s Vector 86 Occ=0.000000D+00 E= 7.914161D-01 MO Center= 6.3D-01, 1.3D-01, -7.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.262642 6 N s 97 -6.229508 4 C s 160 -3.786018 6 N px 188 -3.676939 7 N s 161 -3.432494 6 N py 10 -3.176942 1 C s 226 3.079414 10 H s 184 2.780773 7 N s 101 -2.742425 4 C s 98 -2.449147 4 C px Vector 87 Occ=0.000000D+00 E= 8.195168D-01 MO Center= -3.4D-02, -5.9D-02, -1.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.002648 3 N s 10 -5.313172 1 C s 97 -4.931234 4 C s 14 -4.180073 1 C s 101 3.824493 4 C s 72 -3.583774 3 N s 184 -3.383347 7 N s 64 -3.101763 3 N s 188 3.043783 7 N s 226 2.863625 10 H s Vector 88 Occ=0.000000D+00 E= 8.341189D-01 MO Center= 4.3D-02, 2.4D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.615442 1 C s 72 -8.256721 3 N s 184 -7.440778 7 N s 73 -6.265172 3 N px 155 -6.212102 6 N s 160 -6.136376 6 N px 159 5.215551 6 N s 68 4.581212 3 N s 216 -4.189654 9 H s 226 3.262961 10 H s Vector 89 Occ=0.000000D+00 E= 8.391721D-01 MO Center= 6.3D-01, -8.2D-01, 2.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.007930 7 N s 159 -13.252544 6 N s 97 8.087230 4 C s 101 6.954597 4 C s 14 -6.868159 1 C s 160 4.681889 6 N px 68 -4.346301 3 N s 161 3.674124 6 N py 226 -2.791391 10 H s 103 -2.333517 4 C py Vector 90 Occ=0.000000D+00 E= 8.592366D-01 MO Center= 2.6D-01, -5.3D-01, 2.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.382072 6 N s 188 -9.658271 7 N s 10 6.970835 1 C s 14 5.474113 1 C s 68 -5.480272 3 N s 155 -4.173288 6 N s 101 -4.055930 4 C s 97 4.003377 4 C s 130 -3.028578 5 O s 126 -2.352358 5 O s Vector 91 Occ=0.000000D+00 E= 8.644488D-01 MO Center= 4.2D-01, 9.4D-03, 2.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.909761 6 N s 188 -9.218768 7 N s 101 -4.822831 4 C s 155 -3.541203 6 N s 14 3.372397 1 C s 161 -2.886963 6 N py 160 -2.777563 6 N px 184 2.725208 7 N s 10 2.204945 1 C s 97 -2.188213 4 C s Vector 92 Occ=0.000000D+00 E= 8.868433D-01 MO Center= 4.9D-01, -6.4D-01, 2.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.235190 4 C s 155 -6.814838 6 N s 184 3.957041 7 N s 188 3.300786 7 N s 130 -3.024493 5 O s 156 3.006016 6 N px 186 2.496129 7 N py 74 2.001330 3 N py 226 -1.983028 10 H s 185 -1.961781 7 N px Vector 93 Occ=0.000000D+00 E= 9.125163D-01 MO Center= 2.9D-01, -7.6D-01, -2.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 14.965828 6 N s 188 -14.495955 7 N s 101 -8.414962 4 C s 155 -7.777711 6 N s 184 7.030270 7 N s 14 6.650595 1 C s 190 -5.387737 7 N py 16 4.954284 1 C py 186 3.477748 7 N py 161 -3.211080 6 N py Vector 94 Occ=0.000000D+00 E= 9.281474D-01 MO Center= -4.9D-02, -1.5D-01, -9.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.091102 7 N s 155 5.666702 6 N s 184 -5.256817 7 N s 159 4.954654 6 N s 98 -4.618389 4 C px 39 -4.231694 2 O s 11 3.959511 1 C px 97 -3.591785 4 C s 185 3.215251 7 N px 157 2.592700 6 N py Vector 95 Occ=0.000000D+00 E= 9.424624D-01 MO Center= -2.0D-01, -3.4D-01, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.786404 7 N s 188 -12.046685 7 N s 159 10.658975 6 N s 155 -9.449503 6 N s 14 8.436549 1 C s 101 -8.381378 4 C s 10 -8.249492 1 C s 68 5.246703 3 N s 11 -4.380646 1 C px 97 -3.896170 4 C s Vector 96 Occ=0.000000D+00 E= 9.892064D-01 MO Center= 9.3D-02, -2.3D-01, 4.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.216919 6 N s 188 -10.080712 7 N s 10 9.404059 1 C s 155 -9.127914 6 N s 43 -8.130900 2 O s 99 -7.198075 4 C py 68 -6.586240 3 N s 130 5.608058 5 O s 190 -5.242504 7 N py 97 4.936852 4 C s Vector 97 Occ=0.000000D+00 E= 1.002334D+00 MO Center= -4.9D-02, 6.4D-02, -6.9D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.242911 7 N s 39 3.209777 2 O s 101 3.077350 4 C s 10 3.014246 1 C s 43 -2.487845 2 O s 184 -2.416965 7 N s 14 -2.001580 1 C s 155 1.796390 6 N s 16 -1.735799 1 C py 205 -1.636798 8 H s Vector 98 Occ=0.000000D+00 E= 1.025702D+00 MO Center= -6.3D-02, -1.1D-01, -1.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.493164 4 C py 188 6.217120 7 N s 97 -5.377797 4 C s 68 4.959055 3 N s 130 -4.405195 5 O s 155 4.083469 6 N s 14 -3.975041 1 C s 101 3.827921 4 C s 16 -3.499089 1 C py 159 -3.509067 6 N s Vector 99 Occ=0.000000D+00 E= 1.051431D+00 MO Center= -4.4D-01, -2.8D-01, -1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 5.047810 3 N px 155 4.231003 6 N s 72 3.631537 3 N s 39 3.139946 2 O s 97 -3.121706 4 C s 184 2.788420 7 N s 215 2.533413 9 H s 27 -2.272271 1 C dyy 188 -2.054087 7 N s 226 -2.036213 10 H s Vector 100 Occ=0.000000D+00 E= 1.080158D+00 MO Center= -1.3D-01, 1.0D+00, -1.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.118557 4 C py 130 -5.540766 5 O s 68 5.114247 3 N s 159 4.606616 6 N s 69 4.164570 3 N px 101 -3.601842 4 C s 14 3.268610 1 C s 103 3.124159 4 C py 128 3.029284 5 O py 126 -2.943065 5 O s Vector 101 Occ=0.000000D+00 E= 1.096260D+00 MO Center= -1.1D-01, 2.8D-01, -8.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.761943 4 C s 155 -5.591342 6 N s 43 -4.779822 2 O s 184 4.529105 7 N s 99 -3.748268 4 C py 68 -2.856214 3 N s 11 -2.586978 1 C px 188 2.543129 7 N s 101 2.514881 4 C s 72 -2.313003 3 N s Vector 102 Occ=0.000000D+00 E= 1.107746D+00 MO Center= -8.4D-02, -2.9D-01, -1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.416254 7 N s 188 7.074142 7 N s 159 -6.716300 6 N s 10 -6.459034 1 C s 156 5.089707 6 N px 11 -5.006203 1 C px 185 -4.074453 7 N px 99 -3.796205 4 C py 155 -3.428659 6 N s 97 3.379811 4 C s Vector 103 Occ=0.000000D+00 E= 1.116556D+00 MO Center= -2.2D-01, -9.6D-01, -2.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.924087 2 O s 101 -7.218269 4 C s 97 7.048648 4 C s 14 6.710017 1 C s 68 -6.569359 3 N s 16 5.892910 1 C py 188 -4.500715 7 N s 155 -4.360818 6 N s 39 -4.103849 2 O s 126 -3.643192 5 O s Vector 104 Occ=0.000000D+00 E= 1.152754D+00 MO Center= -7.8D-01, -7.2D-01, -1.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.395638 7 N s 10 -5.982641 1 C s 159 -4.215269 6 N s 39 -3.577095 2 O s 12 -3.547608 1 C py 72 3.535246 3 N s 11 -3.467944 1 C px 14 -2.823650 1 C s 69 2.305360 3 N px 185 -1.885124 7 N px Vector 105 Occ=0.000000D+00 E= 1.180175D+00 MO Center= -4.7D-01, 4.5D-01, -5.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.093586 2 O s 97 4.689883 4 C s 12 3.456759 1 C py 184 -3.083314 7 N s 10 -2.801993 1 C s 11 2.663689 1 C px 126 2.560042 5 O s 130 -2.452284 5 O s 14 2.305647 1 C s 69 -2.026310 3 N px Vector 106 Occ=0.000000D+00 E= 1.199835D+00 MO Center= -1.4D-01, 5.8D-01, -1.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.930953 3 N s 97 -6.197651 4 C s 184 -5.606359 7 N s 11 3.539127 1 C px 99 3.057883 4 C py 159 2.910639 6 N s 156 -2.348471 6 N px 155 2.295726 6 N s 160 -1.966847 6 N px 126 -1.895148 5 O s Vector 107 Occ=0.000000D+00 E= 1.219918D+00 MO Center= -2.3D-01, 1.6D+00, -1.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.490060 3 N s 97 -3.131140 4 C s 11 2.200049 1 C px 184 -1.813719 7 N s 155 1.754412 6 N s 99 1.665695 4 C py 129 -1.561800 5 O pz 39 1.539040 2 O s 70 -1.498239 3 N py 126 -1.424093 5 O s Vector 108 Occ=0.000000D+00 E= 1.239211D+00 MO Center= -3.4D-02, 8.0D-02, 3.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.323017 1 C s 184 -6.155165 7 N s 12 4.555977 1 C py 68 -4.068696 3 N s 188 -3.226231 7 N s 14 2.894512 1 C s 157 -2.895099 6 N py 43 2.482335 2 O s 156 2.194529 6 N px 29 -2.145433 1 C dzz Vector 109 Occ=0.000000D+00 E= 1.247626D+00 MO Center= -1.6D-01, 3.9D-01, -6.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.210467 4 C s 126 -5.830809 5 O s 188 5.041459 7 N s 101 4.782915 4 C s 68 -4.344727 3 N s 159 -4.307463 6 N s 12 4.220454 1 C py 14 -3.709339 1 C s 39 3.333457 2 O s 103 -2.305611 4 C py Vector 110 Occ=0.000000D+00 E= 1.263445D+00 MO Center= -1.3D-01, 1.3D-01, 9.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.044431 2 O s 10 4.761965 1 C s 12 4.742335 1 C py 68 -4.452293 3 N s 11 3.382017 1 C px 98 -3.340506 4 C px 157 3.091468 6 N py 126 -2.695057 5 O s 155 2.335557 6 N s 69 -1.782447 3 N px Vector 111 Occ=0.000000D+00 E= 1.291267D+00 MO Center= -4.0D-01, 2.2D-01, 9.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.172609 1 C s 184 7.966314 7 N s 97 -7.519885 4 C s 159 7.146270 6 N s 70 6.440360 3 N py 11 -6.203043 1 C px 188 -5.835632 7 N s 155 -5.536745 6 N s 98 3.797130 4 C px 72 -3.336362 3 N s Vector 112 Occ=0.000000D+00 E= 1.296579D+00 MO Center= -4.6D-02, -1.2D-01, 7.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.791897 4 C s 39 -6.561520 2 O s 12 -5.845744 1 C py 159 -3.324360 6 N s 11 -3.160497 1 C px 188 3.127301 7 N s 157 -3.088292 6 N py 155 -2.865640 6 N s 41 -2.747218 2 O py 99 -2.722009 4 C py Vector 113 Occ=0.000000D+00 E= 1.352772D+00 MO Center= 2.9D-01, -1.1D-01, 3.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.522421 7 N s 159 8.380528 6 N s 126 8.116653 5 O s 10 7.546307 1 C s 12 -6.877291 1 C py 157 6.478408 6 N py 188 -6.368385 7 N s 39 -6.044988 2 O s 99 -5.729101 4 C py 97 -4.758715 4 C s Vector 114 Occ=0.000000D+00 E= 1.366881D+00 MO Center= 5.2D-02, 1.0D-01, -4.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.820508 1 C s 68 -4.506063 3 N s 97 -3.483827 4 C s 69 -3.462103 3 N px 12 2.982793 1 C py 99 -2.752962 4 C py 126 2.747641 5 O s 155 -2.743467 6 N s 188 -2.599061 7 N s 72 -2.126251 3 N s Vector 115 Occ=0.000000D+00 E= 1.405143D+00 MO Center= -4.9D-01, -1.1D+00, 2.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.447083 3 N s 97 5.373883 4 C s 99 4.424290 4 C py 12 -3.948843 1 C py 126 -3.127975 5 O s 155 3.070940 6 N s 159 -2.919846 6 N s 156 -2.859127 6 N px 130 -2.815962 5 O s 206 -2.794885 8 H s Vector 116 Occ=0.000000D+00 E= 1.425564D+00 MO Center= 4.7D-02, -5.7D-01, 7.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.867564 4 C s 10 7.766732 1 C s 159 -6.895188 6 N s 68 5.827003 3 N s 184 -5.660794 7 N s 101 4.837827 4 C s 99 3.980175 4 C py 157 -3.452521 6 N py 93 -3.010710 4 C s 130 -3.007466 5 O s Vector 117 Occ=0.000000D+00 E= 1.443115D+00 MO Center= 5.0D-02, 6.9D-01, -4.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -10.842375 5 O s 99 10.408448 4 C py 10 8.058900 1 C s 155 6.771633 6 N s 97 5.003626 4 C s 130 -4.963106 5 O s 98 -4.081889 4 C px 159 3.986349 6 N s 69 3.806117 3 N px 39 3.519074 2 O s Vector 118 Occ=0.000000D+00 E= 1.466956D+00 MO Center= -6.5D-01, 2.1D-01, -1.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -7.238795 5 O s 99 6.796766 4 C py 216 -4.525421 9 H s 10 4.190693 1 C s 68 3.830249 3 N s 159 3.410249 6 N s 188 -3.377753 7 N s 97 -3.356255 4 C s 156 -3.160366 6 N px 72 3.138294 3 N s Vector 119 Occ=0.000000D+00 E= 1.485272D+00 MO Center= -2.5D-01, 1.2D-01, -5.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.094834 6 N s 98 -4.245964 4 C px 39 -3.902563 2 O s 126 -3.725057 5 O s 10 -3.067087 1 C s 184 -2.664756 7 N s 6 2.563183 1 C s 68 -2.506310 3 N s 27 2.397177 1 C dyy 14 -2.365267 1 C s Vector 120 Occ=0.000000D+00 E= 1.525723D+00 MO Center= -3.8D-02, 3.0D-01, 9.5D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.666562 4 C s 184 6.766680 7 N s 126 5.665197 5 O s 99 -5.209744 4 C py 72 -4.815175 3 N s 157 4.090635 6 N py 93 -4.069451 4 C s 114 -3.532609 4 C dyy 101 3.391618 4 C s 70 -3.370414 3 N py Vector 121 Occ=0.000000D+00 E= 1.544918D+00 MO Center= 1.4D-02, 3.9D-02, -3.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.264664 1 C s 156 4.967553 6 N px 70 -4.942353 3 N py 39 4.701199 2 O s 68 -4.606023 3 N s 69 -4.141644 3 N px 14 3.746422 1 C s 97 3.713648 4 C s 24 -3.517983 1 C dxx 226 -3.457376 10 H s Vector 122 Occ=0.000000D+00 E= 1.555887D+00 MO Center= -6.8D-02, 5.6D-01, 4.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.756383 4 C s 10 11.600777 1 C s 72 -9.078605 3 N s 68 -8.675266 3 N s 99 -5.666072 4 C py 101 4.440455 4 C s 126 4.430765 5 O s 93 -4.300716 4 C s 69 -4.269994 3 N px 159 -4.134292 6 N s Vector 123 Occ=0.000000D+00 E= 1.578951D+00 MO Center= 2.5D-01, 2.9D-01, 1.9D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.035318 4 C s 99 -8.691182 4 C py 126 8.166477 5 O s 159 -7.473953 6 N s 188 7.315187 7 N s 155 -6.871038 6 N s 156 6.717413 6 N px 68 -6.276591 3 N s 225 -5.364316 10 H s 69 -4.947747 3 N px Vector 124 Occ=0.000000D+00 E= 1.615502D+00 MO Center= -4.7D-02, -1.5D-01, 2.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.447037 1 C s 155 4.421515 6 N s 68 -2.967360 3 N s 156 -2.780345 6 N px 98 -2.331386 4 C px 43 -2.077570 2 O s 73 -1.981476 3 N px 159 1.933997 6 N s 39 1.747743 2 O s 225 1.752621 10 H s Vector 125 Occ=0.000000D+00 E= 1.629435D+00 MO Center= 2.0D-01, 5.2D-02, 2.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 -3.415500 6 N px 155 3.378060 6 N s 70 2.452317 3 N py 39 -2.348268 2 O s 184 2.297278 7 N s 97 -2.237899 4 C s 14 -1.684811 1 C s 99 1.692811 4 C py 24 1.635658 1 C dxx 159 1.634640 6 N s Vector 126 Occ=0.000000D+00 E= 1.634842D+00 MO Center= -1.9D-01, 7.3D-02, 5.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.409023 6 N s 68 -4.718675 3 N s 69 -4.456815 3 N px 156 -3.588195 6 N px 215 -3.188994 9 H s 98 -2.908364 4 C px 184 2.185126 7 N s 10 2.163251 1 C s 64 2.172655 3 N s 151 -1.633536 6 N s Vector 127 Occ=0.000000D+00 E= 1.726398D+00 MO Center= 5.4D-01, 4.3D-02, 3.4D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.794913 1 C s 68 -1.783177 3 N s 202 1.574756 7 N dyz 173 1.491550 6 N dyz 101 1.302394 4 C s 187 1.191426 7 N pz 171 1.147179 6 N dxz 159 -1.007626 6 N s 12 0.995709 1 C py 69 -0.989939 3 N px Vector 128 Occ=0.000000D+00 E= 1.733897D+00 MO Center= -1.2D-01, 1.3D+00, 3.9D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.995484 3 N s 12 -5.171242 1 C py 184 5.108559 7 N s 69 4.466708 3 N px 10 -4.118888 1 C s 155 3.458701 6 N s 156 -3.014476 6 N px 72 2.801776 3 N s 215 2.240677 9 H s 188 2.101322 7 N s Vector 129 Occ=0.000000D+00 E= 1.823212D+00 MO Center= 3.8D-01, 2.6D-01, 2.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.456815 3 N s 97 -7.089576 4 C s 10 -4.755504 1 C s 184 4.719785 7 N s 155 3.755632 6 N s 69 2.749123 3 N px 98 -2.556064 4 C px 185 -2.471793 7 N px 157 2.457496 6 N py 6 -2.418086 1 C s Vector 130 Occ=0.000000D+00 E= 1.851061D+00 MO Center= -3.7D-01, -6.4D-01, -2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.985016 1 C s 159 2.849889 6 N s 188 -2.730204 7 N s 14 1.437379 1 C s 184 -1.354541 7 N s 55 -1.320356 2 O dxz 185 1.316438 7 N px 11 1.274616 1 C px 101 -1.191043 4 C s 12 1.122122 1 C py Vector 131 Occ=0.000000D+00 E= 1.872425D+00 MO Center= -2.4D-01, 1.3D-01, -3.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.405071 7 N s 10 -6.163696 1 C s 14 -5.199219 1 C s 101 5.175196 4 C s 11 -4.528399 1 C px 159 -4.315572 6 N s 70 3.834851 3 N py 188 3.380753 7 N s 185 -3.353406 7 N px 68 3.273316 3 N s Vector 132 Occ=0.000000D+00 E= 1.926175D+00 MO Center= 4.1D-01, -4.1D-01, 3.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.834641 7 N s 155 -9.535399 6 N s 186 5.800923 7 N py 10 -5.521255 1 C s 157 5.000395 6 N py 159 4.721591 6 N s 188 -4.492805 7 N s 12 -4.106603 1 C py 68 -3.843116 3 N s 185 -3.746004 7 N px Vector 133 Occ=0.000000D+00 E= 1.949218D+00 MO Center= 1.1D-01, 1.2D-01, -1.8D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 15.354424 3 N s 184 5.679251 7 N s 27 -3.022990 1 C dyy 155 2.830158 6 N s 215 -2.692669 9 H s 12 -2.617890 1 C py 39 2.586434 2 O s 87 -2.455878 3 N dzz 6 -2.115452 1 C s 24 -2.113889 1 C dxx Vector 134 Occ=0.000000D+00 E= 1.993185D+00 MO Center= 1.2D-01, -2.6D-01, 4.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.091633 6 N s 159 -7.221445 6 N s 188 4.684334 7 N s 225 -2.343458 10 H s 184 2.278419 7 N s 10 -2.075194 1 C s 101 2.066576 4 C s 161 2.053047 6 N py 185 -1.914695 7 N px 11 -1.862601 1 C px Vector 135 Occ=0.000000D+00 E= 2.015808D+00 MO Center= 2.0D-01, 1.4D-01, 1.4D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 11.031110 6 N s 184 -9.557765 7 N s 11 5.379186 1 C px 185 4.357449 7 N px 98 -3.567299 4 C px 68 2.866637 3 N s 156 -2.723536 6 N px 24 2.192955 1 C dxx 101 2.199405 4 C s 114 -2.109701 4 C dyy Vector 136 Occ=0.000000D+00 E= 2.023275D+00 MO Center= -6.3D-02, -3.2D-01, -6.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.639566 6 N s 184 -6.417832 7 N s 68 -6.109112 3 N s 159 -5.345208 6 N s 188 3.411621 7 N s 14 -2.156822 1 C s 101 2.138989 4 C s 12 2.093546 1 C py 186 -1.998247 7 N py 72 1.894358 3 N s Vector 137 Occ=0.000000D+00 E= 2.038779D+00 MO Center= 2.3D-02, -4.2D-01, 3.2D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.275465 6 N s 68 8.934661 3 N s 155 -8.866974 6 N s 188 -5.395820 7 N s 97 -4.131104 4 C s 225 3.306303 10 H s 160 -3.096796 6 N px 161 -3.063467 6 N py 101 -2.993893 4 C s 72 -2.904254 3 N s Vector 138 Occ=0.000000D+00 E= 2.138054D+00 MO Center= 6.0D-02, 2.8D-01, -7.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.385370 7 N s 215 5.119476 9 H s 225 4.941206 10 H s 114 4.662535 4 C dyy 82 -3.775628 3 N dxx 126 -3.694246 5 O s 10 -3.437679 1 C s 159 3.329754 6 N s 155 -3.050075 6 N s 101 -2.817180 4 C s Vector 139 Occ=0.000000D+00 E= 2.145402D+00 MO Center= 3.8D-01, 2.1D-01, 4.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.206399 7 N s 159 5.679279 6 N s 114 4.150038 4 C dyy 68 -4.033481 3 N s 186 3.208218 7 N py 10 3.105804 1 C s 190 -2.749582 7 N py 43 -2.561195 2 O s 99 -2.556782 4 C py 157 2.424415 6 N py Vector 140 Occ=0.000000D+00 E= 2.202532D+00 MO Center= -1.2D-02, -6.3D-02, -7.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.849435 7 N s 184 6.765371 7 N s 68 -5.004799 3 N s 39 3.981328 2 O s 205 -3.109301 8 H s 25 2.978052 1 C dxy 159 2.674916 6 N s 64 2.569411 3 N s 85 2.120716 3 N dyy 82 2.089194 3 N dxx Vector 141 Occ=0.000000D+00 E= 2.222565D+00 MO Center= 1.2D-01, 9.8D-02, 1.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.900129 7 N s 188 -7.898766 7 N s 155 -4.971683 6 N s 159 4.915314 6 N s 68 -4.152320 3 N s 101 -3.707750 4 C s 14 3.584549 1 C s 39 -3.148533 2 O s 25 2.889972 1 C dxy 180 -2.712798 7 N s Vector 142 Occ=0.000000D+00 E= 2.257203D+00 MO Center= -1.0D-01, -6.4D-01, -2.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.874796 2 O s 205 -3.849977 8 H s 188 -2.751203 7 N s 155 2.303249 6 N s 184 2.204163 7 N s 12 2.152943 1 C py 42 1.991646 2 O pz 201 -1.674223 7 N dyy 112 1.551123 4 C dxy 25 -1.469333 1 C dxy Vector 143 Occ=0.000000D+00 E= 2.290533D+00 MO Center= -6.2D-02, -7.5D-01, -5.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 5.263132 8 H s 184 5.127577 7 N s 188 -4.326265 7 N s 39 -4.029338 2 O s 14 3.711607 1 C s 10 -3.554285 1 C s 42 -2.784601 2 O pz 43 2.747918 2 O s 215 -2.256450 9 H s 101 -2.193720 4 C s Vector 144 Occ=0.000000D+00 E= 2.301096D+00 MO Center= -1.3D-01, -3.6D-01, -6.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.421222 6 N s 215 3.432676 9 H s 159 -3.388018 6 N s 27 3.262031 1 C dyy 188 2.703580 7 N s 184 -2.546140 7 N s 199 2.408091 7 N dxy 25 2.194153 1 C dxy 24 -2.091302 1 C dxx 114 -2.099383 4 C dyy Vector 145 Occ=0.000000D+00 E= 2.373517D+00 MO Center= 8.1D-02, 2.4D-02, 3.9D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.373355 6 N s 39 -5.224059 2 O s 188 -5.063666 7 N s 155 -4.378804 6 N s 215 4.337489 9 H s 225 -4.118600 10 H s 72 -3.592219 3 N s 169 3.417304 6 N dxx 184 3.423597 7 N s 82 -3.249299 3 N dxx Vector 146 Occ=0.000000D+00 E= 2.465276D+00 MO Center= -2.0D-01, -8.8D-01, 8.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.607417 2 O s 12 5.735854 1 C py 225 -5.177472 10 H s 41 3.644167 2 O py 156 3.524057 6 N px 11 2.781393 1 C px 169 2.604542 6 N dxx 6 -2.096516 1 C s 27 -2.084161 1 C dyy 151 2.063738 6 N s Vector 147 Occ=0.000000D+00 E= 2.604308D+00 MO Center= -3.5D-01, -8.9D-01, -4.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.776084 2 O s 25 -4.162861 1 C dxy 99 2.364753 4 C py 159 2.195960 6 N s 188 -2.095964 7 N s 24 -2.059083 1 C dxx 126 -2.053012 5 O s 12 1.929129 1 C py 41 1.617518 2 O py 10 1.542352 1 C s Vector 148 Occ=0.000000D+00 E= 2.664721D+00 MO Center= -6.1D-02, 1.0D+00, -1.4D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.149074 4 C dxy 159 -3.237725 6 N s 188 3.232761 7 N s 101 3.011052 4 C s 39 -2.754577 2 O s 14 -2.727050 1 C s 25 2.518388 1 C dxy 126 2.281384 5 O s 155 2.103565 6 N s 16 -1.934743 1 C py Vector 149 Occ=0.000000D+00 E= 2.704934D+00 MO Center= -3.4D-01, 1.2D+00, -4.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.190938 5 O s 99 -6.204372 4 C py 128 -5.320834 5 O py 39 -4.489468 2 O s 93 -4.054856 4 C s 155 -3.978880 6 N s 114 -3.889344 4 C dyy 184 3.902757 7 N s 12 -3.814724 1 C py 97 -2.834005 4 C s Vector 150 Occ=0.000000D+00 E= 2.769889D+00 MO Center= -5.6D-01, -9.3D-01, 1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.794417 5 O s 184 3.862374 7 N s 99 -3.628095 4 C py 128 -3.031085 5 O py 12 -2.805573 1 C py 10 -2.423873 1 C s 93 -2.408074 4 C s 97 -2.142707 4 C s 205 -1.969464 8 H s 157 1.943610 6 N py Vector 151 Occ=0.000000D+00 E= 2.899501D+00 MO Center= -1.4D-01, 4.1D-01, -2.7D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.751244 3 N px 96 1.483498 4 C pz 215 1.485044 9 H s 10 -1.421430 1 C s 9 1.082674 1 C pz 99 1.060647 4 C py 97 -1.050283 4 C s 92 -1.039057 4 C pz 126 -0.894630 5 O s 100 -0.806259 4 C pz Vector 152 Occ=0.000000D+00 E= 2.949852D+00 MO Center= -2.4D-01, -1.9D-01, -4.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.646830 5 O s 9 -1.443835 1 C pz 39 -1.442789 2 O s 159 1.316933 6 N s 188 -1.216423 7 N s 96 1.194988 4 C pz 12 -1.130134 1 C py 156 -1.103746 6 N px 5 0.966565 1 C pz 206 0.908575 8 H s Vector 153 Occ=0.000000D+00 E= 3.052639D+00 MO Center= -3.6D-01, 3.2D-01, -3.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.310577 9 H s 225 -4.130993 10 H s 69 3.917902 3 N px 156 3.567242 6 N px 159 -3.228795 6 N s 184 2.711521 7 N s 188 2.485000 7 N s 39 1.898558 2 O s 72 1.818314 3 N s 101 1.773102 4 C s Vector 154 Occ=0.000000D+00 E= 3.182357D+00 MO Center= -2.1D-01, 1.5D-01, -8.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.872169 5 O s 39 5.645142 2 O s 184 -3.868292 7 N s 43 -3.425314 2 O s 10 2.705448 1 C s 159 2.387334 6 N s 130 -2.083437 5 O s 114 -1.669485 4 C dyy 225 1.619382 10 H s 58 -1.586566 2 O dzz Vector 155 Occ=0.000000D+00 E= 3.224600D+00 MO Center= -2.2D-01, 1.7D+00, -2.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.891314 5 O s 99 -4.992217 4 C py 184 4.806811 7 N s 155 -4.317496 6 N s 39 -4.104918 2 O s 143 -2.688408 5 O dyy 145 -2.694947 5 O dzz 140 -2.567658 5 O dxx 122 -2.432241 5 O s 157 2.430142 6 N py Vector 156 Occ=0.000000D+00 E= 3.260692D+00 MO Center= -3.4D-01, -8.2D-01, -8.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.008904 2 O s 43 -2.591224 2 O s 114 2.558720 4 C dyy 12 2.476282 1 C py 69 -2.308138 3 N px 126 -2.152334 5 O s 225 -2.141666 10 H s 156 2.051388 6 N px 58 -2.015551 2 O dzz 101 1.961199 4 C s Vector 157 Occ=0.000000D+00 E= 3.271105D+00 MO Center= -2.0D-01, -5.3D-01, -5.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.629003 2 O s 126 -2.650235 5 O s 184 -2.148312 7 N s 43 -1.646227 2 O s 20 1.415195 1 C dxz 155 1.349650 6 N s 12 1.275228 1 C py 99 1.274835 4 C py 101 1.273604 4 C s 14 -1.184394 1 C s Vector 158 Occ=0.000000D+00 E= 3.320908D+00 MO Center= -1.3D-01, 6.3D-01, -4.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.925473 7 N s 107 -1.494814 4 C dxz 39 -1.351814 2 O s 72 -1.190291 3 N s 10 -1.122861 1 C s 11 -1.121102 1 C px 113 1.120320 4 C dxz 43 0.981631 2 O s 97 -0.940067 4 C s 126 0.895694 5 O s Vector 159 Occ=0.000000D+00 E= 3.357722D+00 MO Center= -2.2D-01, 1.7D-01, -1.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.744416 1 C s 184 -1.809782 7 N s 126 -1.519842 5 O s 99 1.389768 4 C py 68 -1.256007 3 N s 109 -1.233537 4 C dyz 215 1.157273 9 H s 159 1.114323 6 N s 22 0.896351 1 C dyz 25 -0.874742 1 C dxy Vector 160 Occ=0.000000D+00 E= 3.393346D+00 MO Center= -2.5D-01, 5.5D-01, -3.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.220122 4 C s 68 -4.339432 3 N s 99 -2.576082 4 C py 155 -2.535921 6 N s 116 -1.393315 4 C dzz 11 -1.383207 1 C px 43 -1.385464 2 O s 130 1.302989 5 O s 69 -1.295780 3 N px 95 1.296000 4 C py Vector 161 Occ=0.000000D+00 E= 3.443966D+00 MO Center= -7.9D-02, 1.3D-02, -2.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.709727 7 N s 155 5.653814 6 N s 126 -3.771992 5 O s 99 3.551003 4 C py 11 2.798063 1 C px 98 -2.607742 4 C px 68 2.534757 3 N s 156 -2.329508 6 N px 25 2.244026 1 C dxy 97 -2.218809 4 C s Vector 162 Occ=0.000000D+00 E= 3.458378D+00 MO Center= -2.1D-01, 2.0D-01, -5.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.439277 1 C s 12 2.816184 1 C py 184 -2.428408 7 N s 225 -1.923781 10 H s 156 1.645203 6 N px 68 -1.416453 3 N s 11 1.327076 1 C px 205 1.313504 8 H s 115 -1.183796 4 C dyz 188 -1.164988 7 N s Vector 163 Occ=0.000000D+00 E= 3.499150D+00 MO Center= -2.0D-01, -5.3D-01, 2.6D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.869318 2 O s 10 1.742748 1 C s 22 -1.437282 1 C dyz 28 1.349454 1 C dyz 188 -1.304670 7 N s 225 -1.058822 10 H s 24 0.988770 1 C dxx 43 0.991628 2 O s 184 -0.965248 7 N s 7 0.783736 1 C px Vector 164 Occ=0.000000D+00 E= 3.526755D+00 MO Center= -5.2D-02, 6.8D-01, -2.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.093814 3 N s 97 -2.950514 4 C s 69 2.363364 3 N px 112 -2.266903 4 C dxy 70 2.244997 3 N py 94 2.229866 4 C px 98 2.140583 4 C px 99 1.837853 4 C py 72 1.677829 3 N s 155 -1.631844 6 N s Vector 165 Occ=0.000000D+00 E= 3.551497D+00 MO Center= -4.5D-02, -5.6D-02, -2.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.036615 1 C s 68 -3.987523 3 N s 72 -3.997962 3 N s 69 -3.606554 3 N px 155 -2.866050 6 N s 215 -2.788049 9 H s 159 2.588266 6 N s 99 -2.253766 4 C py 126 2.224577 5 O s 112 2.138057 4 C dxy Vector 166 Occ=0.000000D+00 E= 3.575363D+00 MO Center= -2.4D-01, 2.0D-01, -3.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.158091 4 C s 10 -3.533953 1 C s 155 -2.901852 6 N s 70 -2.765007 3 N py 68 2.715493 3 N s 188 2.496149 7 N s 12 -2.273663 1 C py 25 1.863252 1 C dxy 8 -1.727437 1 C py 159 -1.676367 6 N s Vector 167 Occ=0.000000D+00 E= 3.646913D+00 MO Center= 1.3D-01, -4.6D-01, 3.4D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.773509 2 O s 184 -3.397004 7 N s 10 -2.114387 1 C s 155 2.025632 6 N s 7 1.971844 1 C px 11 1.803475 1 C px 185 1.802219 7 N px 8 1.739987 1 C py 41 1.690782 2 O py 27 -1.458156 1 C dyy Vector 168 Occ=0.000000D+00 E= 3.675637D+00 MO Center= -1.5D-01, 4.9D-03, -2.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.800577 5 O s 184 4.604223 7 N s 188 3.498103 7 N s 10 -3.286396 1 C s 159 -3.158084 6 N s 155 -2.995638 6 N s 39 -2.608883 2 O s 68 -2.620459 3 N s 99 -2.468096 4 C py 95 -2.199815 4 C py Vector 169 Occ=0.000000D+00 E= 3.706497D+00 MO Center= 6.3D-01, 1.6D-01, 1.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.645880 2 O s 184 -2.562728 7 N s 155 1.613484 6 N s 8 1.478570 1 C py 97 -1.436018 4 C s 68 -1.332729 3 N s 156 -1.311330 6 N px 25 -1.173347 1 C dxy 185 1.128292 7 N px 112 1.093769 4 C dxy Vector 170 Occ=0.000000D+00 E= 3.763527D+00 MO Center= -3.0D-01, -4.8D-01, 9.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.056270 4 C s 126 1.882303 5 O s 10 1.766436 1 C s 99 -1.703392 4 C py 68 -1.552186 3 N s 155 -1.501004 6 N s 156 1.229551 6 N px 95 -1.080911 4 C py 128 -1.049175 5 O py 39 0.955232 2 O s Vector 171 Occ=0.000000D+00 E= 3.782994D+00 MO Center= -7.4D-01, -1.7D+00, 3.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.532455 6 N s 126 -2.179864 5 O s 184 -2.137732 7 N s 155 1.772835 6 N s 97 -1.571811 4 C s 99 1.497888 4 C py 188 -1.380830 7 N s 156 -1.115198 6 N px 25 -1.048805 1 C dxy 208 0.959714 8 H px Vector 172 Occ=0.000000D+00 E= 3.880346D+00 MO Center= -3.6D-01, -5.8D-02, -4.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.872405 3 N s 99 4.098238 4 C py 126 -3.530539 5 O s 155 3.481356 6 N s 69 3.195682 3 N px 97 -2.747086 4 C s 72 2.562933 3 N s 10 -2.254897 1 C s 12 -2.067092 1 C py 39 -1.861587 2 O s Vector 173 Occ=0.000000D+00 E= 3.907703D+00 MO Center= 3.2D-01, 7.5D-01, -7.0D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.565002 4 C s 184 2.719747 7 N s 226 -1.761093 10 H s 157 1.713608 6 N py 112 -1.692150 4 C dxy 93 -1.661545 4 C s 111 -1.640425 4 C dxx 188 1.582690 7 N s 160 1.421330 6 N px 114 1.332239 4 C dyy Vector 174 Occ=0.000000D+00 E= 3.949595D+00 MO Center= -6.3D-01, -2.1D+00, 4.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.699773 5 O s 97 1.625338 4 C s 39 -1.477668 2 O s 99 -1.347183 4 C py 155 -1.344390 6 N s 159 -1.178161 6 N s 10 1.084005 1 C s 101 0.884968 4 C s 43 0.880560 2 O s 188 0.884742 7 N s Vector 175 Occ=0.000000D+00 E= 3.959350D+00 MO Center= 9.8D-01, 2.0D-02, 3.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.076399 7 N s 159 -1.383723 6 N s 97 1.201191 4 C s 156 1.188504 6 N px 183 -1.119584 7 N pz 126 1.079099 5 O s 225 -1.036034 10 H s 160 0.948987 6 N px 99 -0.943381 4 C py 155 -0.918539 6 N s Vector 176 Occ=0.000000D+00 E= 4.049395D+00 MO Center= -6.2D-02, 1.4D-01, -2.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.247272 3 N s 39 -1.936100 2 O s 25 1.713279 1 C dxy 216 1.518035 9 H s 12 -1.434789 1 C py 69 1.431997 3 N px 99 1.376919 4 C py 226 -1.287452 10 H s 73 1.266728 3 N px 126 -1.173794 5 O s Vector 177 Occ=0.000000D+00 E= 4.087382D+00 MO Center= -1.7D-01, -1.0D-01, 8.6D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.988355 1 C s 72 -1.358724 3 N s 159 1.171818 6 N s 69 -1.109806 3 N px 98 -1.112062 4 C px 25 1.025325 1 C dxy 67 -0.995493 3 N pz 157 0.979847 6 N py 70 -0.964716 3 N py 215 -0.912938 9 H s Vector 178 Occ=0.000000D+00 E= 4.109502D+00 MO Center= 8.0D-01, 3.1D-01, 8.9D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 1.818162 6 N py 68 -1.420874 3 N s 25 1.323646 1 C dxy 10 1.264631 1 C s 155 -1.249671 6 N s 97 1.242893 4 C s 27 1.033107 1 C dyy 99 -0.983625 4 C py 184 0.982215 7 N s 70 -0.958060 3 N py Vector 179 Occ=0.000000D+00 E= 4.135429D+00 MO Center= -2.8D-01, 1.7D-01, -1.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.974170 3 N s 97 -2.639452 4 C s 159 2.543804 6 N s 155 2.380264 6 N s 99 2.350414 4 C py 126 -2.316648 5 O s 72 2.001776 3 N s 98 -1.999913 4 C px 69 1.879896 3 N px 156 -1.859566 6 N px Vector 180 Occ=0.000000D+00 E= 4.183027D+00 MO Center= -3.9D-01, -1.5D+00, 2.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.686895 3 N py 10 1.635705 1 C s 25 -1.457589 1 C dxy 72 -1.406289 3 N s 206 1.333968 8 H s 12 1.322074 1 C py 184 -1.153154 7 N s 157 -1.146948 6 N py 226 1.062708 10 H s 155 1.026572 6 N s Vector 181 Occ=0.000000D+00 E= 4.203770D+00 MO Center= 5.7D-03, 1.7D-01, -1.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.171595 3 N s 155 3.173565 6 N s 184 2.376364 7 N s 111 -1.956616 4 C dxx 93 -1.830212 4 C s 27 -1.792508 1 C dyy 101 1.790962 4 C s 69 1.716233 3 N px 156 -1.694890 6 N px 12 -1.667133 1 C py Vector 182 Occ=0.000000D+00 E= 4.270087D+00 MO Center= -5.7D-01, -2.9D-01, -1.8D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 2.743799 4 C py 68 2.541771 3 N s 155 2.548605 6 N s 114 -2.411426 4 C dyy 70 1.992218 3 N py 156 -1.722698 6 N px 97 -1.659125 4 C s 95 1.601556 4 C py 10 1.576878 1 C s 83 1.534158 3 N dxy Vector 183 Occ=0.000000D+00 E= 4.308791D+00 MO Center= 5.3D-01, 5.2D-01, 8.4D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.978135 4 C s 68 4.563983 3 N s 69 3.225494 3 N px 156 -3.154529 6 N px 155 2.515936 6 N s 114 -2.444372 4 C dyy 99 2.308864 4 C py 10 -2.040099 1 C s 112 1.712861 4 C dxy 184 1.685430 7 N s Vector 184 Occ=0.000000D+00 E= 4.879104D+00 MO Center= 2.8D-01, 3.3D-02, 2.8D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.594180 7 N s 80 1.169973 3 N dyz 97 1.101664 4 C s 11 -1.073881 1 C px 167 0.984952 6 N dyz 185 -0.965170 7 N px 7 -0.923877 1 C px 6 -0.855994 1 C s 173 -0.841265 6 N dyz 24 -0.800280 1 C dxx Vector 185 Occ=0.000000D+00 E= 4.900228D+00 MO Center= 7.8D-01, -4.4D-01, 4.2D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.040441 7 N s 6 2.937548 1 C s 24 2.344367 1 C dxx 27 1.973788 1 C dyy 181 1.771645 7 N px 185 1.696825 7 N px 10 -1.568935 1 C s 39 -1.516575 2 O s 198 -1.464415 7 N dxx 7 1.445418 1 C px Vector 186 Occ=0.000000D+00 E= 4.907498D+00 MO Center= 1.1D+00, 4.7D-02, 6.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.255719 6 N dxz 194 1.005586 7 N dxz 171 -0.934833 6 N dxz 167 -0.826248 6 N dyz 196 0.790058 7 N dyz 200 -0.673824 7 N dxz 97 -0.606158 4 C s 73 0.554364 3 N px 173 0.508848 6 N dyz 93 0.491868 4 C s Vector 187 Occ=0.000000D+00 E= 4.951028D+00 MO Center= 4.0D-01, -4.0D-01, 2.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.571006 1 C s 97 -1.611817 4 C s 184 -1.429034 7 N s 6 -1.386159 1 C s 155 1.300146 6 N s 196 1.255732 7 N dyz 93 1.158792 4 C s 83 -1.086459 3 N dxy 66 -1.069080 3 N py 202 -1.024899 7 N dyz Vector 188 Occ=0.000000D+00 E= 4.965442D+00 MO Center= 5.4D-01, -3.0D-01, 1.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.636577 1 C s 97 -1.899882 4 C s 155 1.722412 6 N s 184 -1.571604 7 N s 6 -1.089764 1 C s 93 0.994189 4 C s 194 0.997356 7 N dxz 66 -0.988621 3 N py 196 -0.872540 7 N dyz 83 -0.850733 3 N dxy Vector 189 Occ=0.000000D+00 E= 5.014037D+00 MO Center= 1.9D-01, 3.8D-01, 1.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -1.495362 4 C s 155 1.462233 6 N s 68 1.442184 3 N s 70 1.221510 3 N py 184 -1.205180 7 N s 80 1.187544 3 N dyz 157 -1.160541 6 N py 167 -1.156422 6 N dyz 86 -1.086062 3 N dyz 173 1.007896 6 N dyz Vector 190 Occ=0.000000D+00 E= 5.060524D+00 MO Center= -4.8D-01, 8.3D-02, -2.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.999860 7 N s 68 2.665665 3 N s 10 -1.857540 1 C s 69 1.573385 3 N px 78 1.351863 3 N dxz 84 -1.276814 3 N dxz 12 -1.121638 1 C py 157 0.821547 6 N py 87 -0.794712 3 N dzz 185 -0.761688 7 N px Vector 191 Occ=0.000000D+00 E= 5.075045D+00 MO Center= 3.7D-01, 9.3D-02, 1.7D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.595669 7 N s 97 -1.891246 4 C s 68 1.878448 3 N s 157 1.482259 6 N py 10 -1.407039 1 C s 188 -1.143206 7 N s 225 -1.114185 10 H s 126 1.064073 5 O s 186 1.046114 7 N py 159 0.931886 6 N s Vector 192 Occ=0.000000D+00 E= 5.087551D+00 MO Center= 3.4D-01, 1.8D-01, 1.6D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.175529 7 N s 159 -1.826293 6 N s 157 -1.636104 6 N py 155 1.499461 6 N s 186 -1.411413 7 N py 184 -1.392276 7 N s 97 1.099262 4 C s 126 -1.083731 5 O s 68 -0.979378 3 N s 201 -0.910135 7 N dyy Vector 193 Occ=0.000000D+00 E= 5.112905D+00 MO Center= -5.7D-02, 3.2D-01, 1.4D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.114687 1 C s 155 -2.041975 6 N s 184 -2.041184 7 N s 215 1.991513 9 H s 188 -1.389018 7 N s 159 1.320954 6 N s 65 1.302607 3 N px 69 1.215184 3 N px 97 1.184366 4 C s 84 -1.152099 3 N dxz Vector 194 Occ=0.000000D+00 E= 5.115442D+00 MO Center= -5.4D-01, -9.5D-01, -8.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.733244 3 N s 97 -1.840876 4 C s 12 -1.462061 1 C py 69 1.279649 3 N px 6 -1.127988 1 C s 64 -1.114316 3 N s 24 -1.088939 1 C dxx 87 -1.015376 3 N dzz 36 0.961621 2 O px 99 0.960688 4 C py Vector 195 Occ=0.000000D+00 E= 5.140063D+00 MO Center= 6.3D-01, 2.3D-01, 4.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.586844 6 N s 170 -2.104927 6 N dxy 157 1.784210 6 N py 126 1.603101 5 O s 68 -1.495434 3 N s 14 -1.446855 1 C s 93 -1.427854 4 C s 98 -1.413823 4 C px 156 -1.360050 6 N px 101 1.249436 4 C s Vector 196 Occ=0.000000D+00 E= 5.207757D+00 MO Center= -3.5D-01, 2.1D+00, -5.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.499094 5 O pz 121 -1.211495 5 O pz 129 -0.876900 5 O pz 10 0.704041 1 C s 97 0.638661 4 C s 101 0.546567 4 C s 84 -0.520427 3 N dxz 133 0.505649 5 O pz 171 0.486456 6 N dxz 104 -0.467494 4 C pz Vector 197 Occ=0.000000D+00 E= 5.231573D+00 MO Center= -3.0D-01, 1.7D-01, -2.6D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.730615 7 N s 83 -2.756379 3 N dxy 99 -2.148224 4 C py 126 1.857530 5 O s 170 -1.664480 6 N dxy 77 1.576566 3 N dxy 12 -1.476500 1 C py 157 1.305978 6 N py 199 -1.273253 7 N dxy 155 -1.180174 6 N s Vector 198 Occ=0.000000D+00 E= 5.275755D+00 MO Center= 8.4D-01, -1.3D-01, 5.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.821247 7 N s 155 5.771551 6 N s 159 -2.705915 6 N s 186 -2.513637 7 N py 39 2.135065 2 O s 12 2.115438 1 C py 188 1.784656 7 N s 199 1.777281 7 N dxy 190 1.388365 7 N py 11 1.352283 1 C px Vector 199 Occ=0.000000D+00 E= 5.302140D+00 MO Center= 9.4D-01, 1.7D-01, 6.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.612490 6 N s 184 -2.325285 7 N s 99 1.998990 4 C py 186 -1.535783 7 N py 101 1.440407 4 C s 156 -1.341841 6 N px 130 -1.253974 5 O s 188 1.155478 7 N s 170 -1.119719 6 N dxy 126 -1.092835 5 O s Vector 200 Occ=0.000000D+00 E= 5.366843D+00 MO Center= -3.9D-01, -6.9D-01, -5.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.734037 7 N s 188 2.999060 7 N s 159 -2.835972 6 N s 101 2.583563 4 C s 11 -2.416070 1 C px 97 2.390496 4 C s 14 -2.118921 1 C s 185 -1.822967 7 N px 93 -1.683118 4 C s 83 1.530242 3 N dxy Vector 201 Occ=0.000000D+00 E= 5.389011D+00 MO Center= -4.0D-01, 1.1D+00, -4.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.893967 1 C s 188 -1.809908 7 N s 6 -1.305218 1 C s 24 -1.270989 1 C dxx 159 1.276165 6 N s 216 -1.112195 9 H s 85 1.075061 3 N dyy 123 -1.051066 5 O px 14 1.014360 1 C s 65 1.003094 3 N px Vector 202 Occ=0.000000D+00 E= 5.595576D+00 MO Center= 7.9D-01, -4.3D-01, 4.3D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.953642 7 N s 159 3.545744 6 N s 188 -3.334685 7 N s 155 -3.217158 6 N s 97 -2.486624 4 C s 25 2.449139 1 C dxy 101 -2.388406 4 C s 180 -1.836213 7 N s 14 1.661066 1 C s 225 1.546999 10 H s Vector 203 Occ=0.000000D+00 E= 5.718588D+00 MO Center= 7.8D-02, 1.0D-01, 1.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 -2.446736 9 H s 159 2.380888 6 N s 72 -2.119919 3 N s 112 2.015873 4 C dxy 225 1.827344 10 H s 184 -1.764268 7 N s 152 -1.720508 6 N px 65 -1.592280 3 N px 68 1.534627 3 N s 10 1.405261 1 C s Vector 204 Occ=0.000000D+00 E= 5.790180D+00 MO Center= 1.1D-01, 1.5D-01, 5.1D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.622401 7 N s 112 -1.930887 4 C dxy 98 1.662073 4 C px 159 -1.668839 6 N s 25 -1.531495 1 C dxy 156 1.519873 6 N px 170 1.441018 6 N dxy 114 -1.419789 4 C dyy 83 1.393536 3 N dxy 126 1.366359 5 O s Vector 205 Occ=0.000000D+00 E= 5.825117D+00 MO Center= -2.9D-01, -8.5D-01, 1.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.823738 7 N s 25 -1.514490 1 C dxy 38 1.287157 2 O pz 112 -1.238344 4 C dxy 12 -1.091134 1 C py 205 -1.047534 8 H s 11 -0.999512 1 C px 114 0.990767 4 C dyy 82 -0.943615 3 N dxx 152 0.933993 6 N px Vector 206 Occ=0.000000D+00 E= 5.944282D+00 MO Center= -4.7D-02, -6.6D-01, 9.8D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.184901 6 N s 27 -1.887287 1 C dyy 7 1.696777 1 C px 184 -1.634741 7 N s 112 1.625528 4 C dxy 11 1.583432 1 C px 188 -1.396774 7 N s 181 1.300322 7 N px 170 1.286892 6 N dxy 114 -1.255712 4 C dyy Vector 207 Occ=0.000000D+00 E= 5.979544D+00 MO Center= 7.6D-02, 3.7D-01, 2.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.992958 3 N s 225 2.948155 10 H s 215 -2.709056 9 H s 155 -2.278138 6 N s 170 -1.902760 6 N dxy 82 1.791627 3 N dxx 156 -1.680811 6 N px 159 1.475692 6 N s 226 1.478078 10 H s 160 -1.405398 6 N px Vector 208 Occ=0.000000D+00 E= 6.195689D+00 MO Center= -4.5D-01, -1.6D+00, -8.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -1.852783 2 O py 25 1.776540 1 C dxy 27 1.670907 1 C dyy 155 -1.643871 6 N s 68 -1.587947 3 N s 8 -1.463107 1 C py 33 1.066632 2 O py 7 -1.034248 1 C px 93 0.986788 4 C s 10 0.978621 1 C s Vector 209 Occ=0.000000D+00 E= 6.600525D+00 MO Center= -3.2D-01, 1.8D+00, -5.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.492341 4 C dyy 95 2.897222 4 C py 124 2.412557 5 O py 93 2.212209 4 C s 112 -1.860570 4 C dxy 126 -1.730702 5 O s 143 -1.718676 5 O dyy 155 -1.574624 6 N s 128 1.506245 5 O py 159 1.373197 6 N s Vector 210 Occ=0.000000D+00 E= 6.843119D+00 MO Center= -4.3D-01, 2.2D+00, -6.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.839380 5 O dxz 142 -0.961467 5 O dxz 113 0.485722 4 C dxz 138 0.471691 5 O dyz 49 0.356878 2 O dxz 144 -0.246312 5 O dyz 55 -0.209331 2 O dxz 86 0.191151 3 N dyz 51 -0.189211 2 O dyz 71 0.162055 3 N pz Vector 211 Occ=0.000000D+00 E= 6.881943D+00 MO Center= -7.0D-01, -2.0D+00, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.694617 2 O dxz 55 -1.038187 2 O dxz 25 -0.728524 1 C dxy 51 -0.646040 2 O dyz 136 -0.444691 5 O dxz 70 0.434638 3 N py 26 0.407460 1 C dxz 57 0.405645 2 O dyz 12 0.400400 1 C py 48 -0.360623 2 O dxy Vector 212 Occ=0.000000D+00 E= 6.907005D+00 MO Center= -4.1D-01, 2.3D+00, -6.5D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.311821 4 C dyy 112 -0.999356 4 C dxy 126 -0.971960 5 O s 134 -0.929641 5 O dxx 139 0.894829 5 O dzz 95 0.833107 4 C py 159 0.748286 6 N s 93 0.657901 4 C s 188 -0.651216 7 N s 99 0.647409 4 C py Vector 213 Occ=0.000000D+00 E= 7.022721D+00 MO Center= -7.0D-01, -1.9D+00, -1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.377754 2 O s 51 -1.182293 2 O dyz 49 -0.951439 2 O dxz 42 0.913170 2 O pz 57 0.872128 2 O dyz 205 -0.842500 8 H s 25 -0.720899 1 C dxy 27 -0.699997 1 C dyy 55 0.700392 2 O dxz 52 -0.674345 2 O dzz Vector 214 Occ=0.000000D+00 E= 7.089757D+00 MO Center= -4.3D-01, 2.1D+00, -6.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.902367 5 O dyz 144 -1.423181 5 O dyz 115 -1.016428 4 C dyz 129 0.538512 5 O pz 184 0.516358 7 N s 136 -0.458765 5 O dxz 39 -0.455754 2 O s 25 0.398399 1 C dxy 142 0.344361 5 O dxz 84 -0.300202 3 N dxz Vector 215 Occ=0.000000D+00 E= 7.145007D+00 MO Center= -7.1D-01, -2.1D+00, -1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.620544 2 O dxy 54 -1.436511 2 O dxy 184 -1.420730 7 N s 27 1.311373 1 C dyy 39 -1.196032 2 O s 25 -1.046145 1 C dxy 40 -0.865401 2 O px 180 0.830667 7 N s 24 -0.808812 1 C dxx 126 -0.786337 5 O s Vector 216 Occ=0.000000D+00 E= 7.250397D+00 MO Center= -6.7D-01, -1.5D+00, -1.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.927499 2 O s 6 -1.383415 1 C s 205 -1.378176 8 H s 12 1.300787 1 C py 126 1.287102 5 O s 25 -1.266890 1 C dxy 27 -1.215268 1 C dyy 41 1.209528 2 O py 159 -1.059114 6 N s 53 -0.969928 2 O dxx Vector 217 Occ=0.000000D+00 E= 7.306628D+00 MO Center= -4.1D-01, 2.3D+00, -6.4D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.595916 4 C dxy 135 -1.754981 5 O dxy 141 1.670917 5 O dxy 127 -0.996448 5 O px 184 -0.816654 7 N s 111 -0.711954 4 C dxx 64 -0.629366 3 N s 151 0.630442 6 N s 39 -0.610170 2 O s 68 0.573486 3 N s Vector 218 Occ=0.000000D+00 E= 7.343042D+00 MO Center= -4.7D-01, 1.4D+00, -7.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.561013 5 O s 39 -3.163481 2 O s 99 -3.030562 4 C py 114 -2.828345 4 C dyy 128 -2.817259 5 O py 184 2.418913 7 N s 159 -2.142172 6 N s 12 -1.951499 1 C py 111 -1.780154 4 C dxx 93 -1.704354 4 C s Vector 219 Occ=0.000000D+00 E= 7.437978D+00 MO Center= -7.1D-01, -1.9D+00, -1.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.095705 2 O s 126 -2.666505 5 O s 41 2.500434 2 O py 12 2.127848 1 C py 27 -1.631400 1 C dyy 14 1.580741 1 C s 6 -1.511966 1 C s 101 -1.432366 4 C s 99 1.378773 4 C py 205 1.274837 8 H s Vector 220 Occ=0.000000D+00 E= 8.782624D+00 MO Center= -1.8D-01, -8.1D-01, -3.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.922280 1 C s 6 5.522182 1 C s 97 3.413469 4 C s 18 -3.082234 1 C dxx 23 -3.087135 1 C dzz 21 -3.052540 1 C dyy 24 -3.013951 1 C dxx 27 -2.991831 1 C dyy 29 -2.886290 1 C dzz 188 -1.999668 7 N s Vector 221 Occ=0.000000D+00 E= 8.872522D+00 MO Center= -1.3D-01, 1.1D+00, -2.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.896519 4 C s 93 5.468924 4 C s 159 -3.741702 6 N s 114 -3.208922 4 C dyy 188 3.165313 7 N s 108 -3.058276 4 C dyy 110 -3.018865 4 C dzz 105 -2.988554 4 C dxx 116 -2.826989 4 C dzz 111 -2.784002 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.272607D+01 MO Center= 1.1D+00, -1.8D-01, 6.6D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.060693 7 N s 155 -5.900914 6 N s 188 -5.101681 7 N s 180 4.932805 7 N s 159 4.473024 6 N s 151 -3.850901 6 N s 14 2.848804 1 C s 101 -2.591408 4 C s 197 -2.508076 7 N dzz 192 -2.495116 7 N dxx Vector 223 Occ=0.000000D+00 E= 1.279962D+01 MO Center= -9.2D-01, 1.2D-01, -3.3D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.352210 3 N s 64 6.478580 3 N s 81 -3.254236 3 N dzz 79 -3.214585 3 N dyy 76 -3.190001 3 N dxx 82 -2.958292 3 N dxx 85 -2.884813 3 N dyy 87 -2.774562 3 N dzz 72 -1.977037 3 N s 60 -1.875405 3 N s Vector 224 Occ=0.000000D+00 E= 1.286748D+01 MO Center= 1.1D+00, 6.7D-02, 7.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.240793 6 N s 155 4.978670 6 N s 180 4.599490 7 N s 184 3.957701 7 N s 166 -2.529803 6 N dyy 168 -2.486833 6 N dzz 163 -2.446585 6 N dxx 172 -2.139129 6 N dyy 195 -2.134578 7 N dyy 169 -2.052190 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.768308D+01 MO Center= -6.8D-01, -1.5D+00, -1.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.052844 2 O s 39 5.951781 2 O s 122 3.130926 5 O s 47 -3.062513 2 O dxx 50 -3.054121 2 O dyy 52 -3.043484 2 O dzz 56 -2.570498 2 O dyy 43 -2.553825 2 O s 53 -2.554115 2 O dxx 58 -2.559211 2 O dzz Vector 226 Occ=0.000000D+00 E= 1.777742D+01 MO Center= -4.7D-01, 1.7D+00, -8.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.751173 5 O s 122 6.816766 5 O s 39 -3.386409 2 O s 137 -3.066633 5 O dyy 134 -3.046650 5 O dxx 139 -3.052822 5 O dzz 35 -2.969769 2 O s 99 -2.719199 4 C py 140 -2.712092 5 O dxx 145 -2.704074 5 O dzz Vector 227 Occ=0.000000D+00 E= 3.575753D+01 MO Center= -1.2D-01, 8.8D-01, -2.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.335189 4 C s 93 4.799394 4 C s 159 -4.480950 6 N s 89 -4.232430 4 C s 188 3.909557 7 N s 10 -3.665230 1 C s 111 -3.147466 4 C dxx 114 -3.131997 4 C dyy 116 -3.106058 4 C dzz 110 -2.670276 4 C dzz Vector 228 Occ=0.000000D+00 E= 3.581145D+01 MO Center= -1.7D-01, -6.5D-01, -2.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.867127 1 C s 97 5.546073 4 C s 6 4.889532 1 C s 2 -4.240986 1 C s 29 -3.139185 1 C dzz 27 -3.021231 1 C dyy 24 -2.925150 1 C dxx 23 -2.674025 1 C dzz 18 -2.571345 1 C dxx 21 -2.552056 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.022780D+01 MO Center= 8.2D-01, -3.0D-01, 4.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.908408 7 N s 180 4.213880 7 N s 188 -3.546277 7 N s 176 -3.507897 7 N s 155 3.071262 6 N s 68 2.771947 3 N s 151 2.772598 6 N s 147 -2.194599 6 N s 201 -2.180803 7 N dyy 203 -2.124039 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.113583D+01 MO Center= 3.6D-01, -5.4D-02, 3.2D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.605904 7 N s 68 -5.521417 3 N s 155 -5.546626 6 N s 188 -5.068857 7 N s 159 4.008951 6 N s 180 2.922939 7 N s 64 -2.880243 3 N s 101 -2.803271 4 C s 176 -2.705810 7 N s 60 2.691186 3 N s Vector 231 Occ=0.000000D+00 E= 5.127226D+01 MO Center= 4.2D-02, 3.6D-01, 2.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -6.090874 6 N s 68 5.627510 3 N s 159 4.462243 6 N s 64 3.547909 3 N s 151 -3.280580 6 N s 60 -3.245290 3 N s 147 3.111035 6 N s 188 -2.627632 7 N s 72 -2.474393 3 N s 82 -2.378477 3 N dxx Vector 232 Occ=0.000000D+00 E= 6.706325D+01 MO Center= -5.3D-01, 7.1D-01, -1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.892624 5 O s 122 4.071344 5 O s 39 3.495748 2 O s 118 -3.455269 5 O s 35 3.228953 2 O s 31 -2.629277 2 O s 117 2.162432 5 O s 140 -2.036043 5 O dxx 145 -2.034785 5 O dzz 143 -1.973748 5 O dyy Vector 233 Occ=0.000000D+00 E= 6.741661D+01 MO Center= -6.2D-01, -5.4D-01, -1.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.853936 2 O s 126 -5.566101 5 O s 35 4.093528 2 O s 31 -3.483132 2 O s 122 -2.951405 5 O s 184 -2.799611 7 N s 118 2.642901 5 O s 43 -2.406968 2 O s 99 2.267024 4 C py 30 2.168581 2 O s center of mass -------------- x = -0.10232012 y = 0.08083900 z = -0.04820280 moments of inertia (a.u.) ------------------ 804.181699928419 -41.890420034146 -18.491568297212 -41.890420034146 240.290221931394 -6.973454800862 -18.491568297212 -6.973454800862 1036.080644250678 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.316974 2.747977 2.747977 -5.812928 1 0 1 0 -1.097615 -1.926047 -1.926047 2.754478 1 0 0 1 0.416677 1.210748 1.210748 -2.004819 2 2 0 0 -25.219831 -79.223480 -79.223480 133.227129 2 1 1 0 5.077767 -11.167116 -11.167116 27.411999 2 1 0 1 -0.256490 -5.074195 -5.074195 9.891900 2 0 2 0 -34.923443 -225.202358 -225.202358 415.481274 2 0 1 1 -3.032546 -1.583342 -1.583342 0.134137 2 0 0 2 -29.021802 -16.105152 -16.105152 3.188501 Line search: step= 1.00 grad=-4.1D-04 hess=-4.5D-07 energy= -392.702102 mode=negative new step= 2.00 predicted energy= -392.702508 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 9 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.19535486 -1.00518520 -0.02193343 2 O 8.0000 -0.74816277 -2.21710724 -0.15448244 3 N 7.0000 -0.97000927 0.12890094 -0.04698913 4 C 6.0000 -0.11748988 1.23820616 -0.03400196 5 O 8.0000 -0.40476438 2.40898012 -0.07027227 6 N 7.0000 1.10760632 0.63183552 0.09062080 7 N 7.0000 1.05698180 -0.74574678 0.05912416 8 H 1.0000 -0.68187482 -2.71635402 0.66268883 9 H 1.0000 -1.94202309 0.17566707 -0.29827390 10 H 1.0000 1.99409688 1.10105154 0.08116813 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.2716929294 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -6.3650406871 3.0205402445 -1.8307213457 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 943.4 Time prior to 1st pass: 943.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7010375633 -6.95D+02 4.68D-04 1.00D-02 950.8 d= 0,ls=0.0,diis 2 -392.7024305567 -1.39D-03 9.63D-05 2.86D-04 958.0 d= 0,ls=0.0,diis 3 -392.7024891641 -5.86D-05 2.55D-05 8.41D-05 965.2 d= 0,ls=0.0,diis 4 -392.7024966989 -7.53D-06 1.41D-05 1.25D-05 972.1 d= 0,ls=0.0,diis 5 -392.7024983005 -1.60D-06 3.12D-06 7.19D-07 979.4 d= 0,ls=0.0,diis 6 -392.7024983797 -7.92D-08 1.72D-06 2.21D-07 986.7 Total DFT energy = -392.702498379728 One electron energy = -1133.685332628997 Coulomb energy = 488.530850615064 Exchange-Corr. energy = -49.819709295155 Nuclear repulsion energy = 302.271692929359 Numeric. integr. density = 51.999999523723 Total iterative time = 43.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.969595D+01 MO Center= -7.5D-01, -2.2D+00, -1.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553974 2 O s 31 0.464429 2 O s 39 0.025134 2 O s Vector 2 Occ=2.000000D+00 E=-1.960390D+01 MO Center= -4.0D-01, 2.4D+00, -7.0D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553964 5 O s 118 0.464545 5 O s 126 0.029115 5 O s Vector 3 Occ=2.000000D+00 E=-1.482617D+01 MO Center= 1.1D+00, 6.3D-01, 9.1D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560354 6 N s 147 0.458808 6 N s 155 0.038760 6 N s Vector 4 Occ=2.000000D+00 E=-1.481861D+01 MO Center= -9.7D-01, 1.3D-01, -4.7D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560346 3 N s 60 0.458809 3 N s 68 0.036808 3 N s Vector 5 Occ=2.000000D+00 E=-1.479770D+01 MO Center= 1.1D+00, -7.5D-01, 5.9D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560358 7 N s 176 0.458786 7 N s 184 0.041612 7 N s 188 -0.029971 7 N s Vector 6 Occ=2.000000D+00 E=-1.069144D+01 MO Center= -1.2D-01, 1.1D+00, -3.3D-02, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.544999 4 C s 89 0.436098 4 C s 1 -0.154570 1 C s 2 -0.123709 1 C s 97 0.063345 4 C s 93 0.025894 4 C s Vector 7 Occ=2.000000D+00 E=-1.069141D+01 MO Center= -1.9D-01, -8.4D-01, -2.3D-02, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.544993 1 C s 2 0.436046 1 C s 88 0.154588 4 C s 89 0.123678 4 C s 10 0.066976 1 C s 6 0.026575 1 C s Vector 8 Occ=2.000000D+00 E=-1.253631D+00 MO Center= -3.1D-01, -1.2D+00, -1.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.374619 2 O s 39 0.231994 2 O s 6 0.211109 1 C s 64 0.167486 3 N s 180 0.161202 7 N s 151 0.152868 6 N s 31 -0.128307 2 O s 93 0.110907 4 C s 10 0.092310 1 C s 2 -0.087942 1 C s Vector 9 Occ=2.000000D+00 E=-1.208434D+00 MO Center= -1.5D-01, -7.4D-02, -9.8D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.309393 2 O s 39 0.225263 2 O s 122 -0.220052 5 O s 151 -0.218800 6 N s 93 -0.199925 4 C s 126 -0.166120 5 O s 64 -0.141052 3 N s 180 -0.119743 7 N s 31 -0.106126 2 O s 89 0.085246 4 C s Vector 10 Occ=2.000000D+00 E=-1.149631D+00 MO Center= -3.3D-02, 1.2D+00, -2.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.395689 5 O s 126 0.264346 5 O s 180 -0.201701 7 N s 151 -0.165805 6 N s 118 -0.136288 5 O s 35 0.127381 2 O s 93 0.118067 4 C s 95 0.111214 4 C py 91 0.094691 4 C py 124 -0.089251 5 O py Vector 11 Occ=2.000000D+00 E=-1.046372D+00 MO Center= -3.2D-01, 1.2D-01, -3.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.424731 3 N s 151 -0.228313 6 N s 68 0.179137 3 N s 180 -0.169385 7 N s 60 -0.145681 3 N s 155 -0.121166 6 N s 59 -0.093821 3 N s 184 -0.087308 7 N s 147 0.080487 6 N s 122 -0.079976 5 O s Vector 12 Occ=2.000000D+00 E=-9.413386D-01 MO Center= 5.7D-01, 3.9D-03, 3.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.301797 6 N s 180 -0.295784 7 N s 6 -0.219853 1 C s 155 0.147145 6 N s 122 -0.137970 5 O s 93 0.136410 4 C s 184 -0.124630 7 N s 35 0.103276 2 O s 147 -0.101690 6 N s 176 0.099393 7 N s Vector 13 Occ=2.000000D+00 E=-7.692809D-01 MO Center= -7.5D-03, -3.2D-03, -3.5D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.246397 4 C s 152 -0.175920 6 N px 225 -0.137987 10 H s 65 0.130937 3 N px 66 0.130886 3 N py 37 -0.121522 2 O py 148 -0.121011 6 N px 151 -0.113463 6 N s 215 -0.111909 9 H s 7 0.108609 1 C px Vector 14 Occ=2.000000D+00 E=-7.549576D-01 MO Center= -2.9D-01, -5.7D-01, -1.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.268811 1 C s 180 -0.178549 7 N s 37 0.173072 2 O py 153 0.129176 6 N py 94 0.123264 4 C px 33 0.117050 2 O py 65 0.115825 3 N px 64 -0.112958 3 N s 68 -0.111692 3 N s 66 -0.106375 3 N py Vector 15 Occ=2.000000D+00 E=-6.738496D-01 MO Center= -5.0D-01, -5.3D-01, -3.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 -0.203053 3 N py 8 0.200359 1 C py 93 -0.162373 4 C s 62 -0.134164 3 N py 4 0.131761 1 C py 126 0.121732 5 O s 37 -0.118723 2 O py 122 0.116915 5 O s 65 0.111937 3 N px 36 -0.109509 2 O px Vector 16 Occ=2.000000D+00 E=-6.351066D-01 MO Center= 1.5D-01, -5.9D-01, 1.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.198665 6 N py 38 0.159632 2 O pz 182 -0.159643 7 N py 149 0.130753 6 N py 39 -0.126343 2 O s 205 0.121465 8 H s 7 0.112879 1 C px 181 -0.112840 7 N px 34 0.109074 2 O pz 37 -0.107880 2 O py Vector 17 Occ=2.000000D+00 E=-5.995617D-01 MO Center= -1.1D-01, 3.2D-01, -2.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.185732 6 N px 94 -0.183912 4 C px 65 0.168920 3 N px 215 -0.160337 9 H s 148 0.123965 6 N px 90 -0.122546 4 C px 67 0.114631 3 N pz 225 0.115026 10 H s 61 0.112630 3 N px 156 0.112210 6 N px Vector 18 Occ=2.000000D+00 E=-5.856481D-01 MO Center= 2.0D-01, 2.0D-02, -7.8D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.157837 6 N px 225 0.145681 10 H s 65 0.135956 3 N px 96 -0.126925 4 C pz 37 -0.123399 2 O py 154 -0.119194 6 N pz 9 -0.113974 1 C pz 183 -0.113858 7 N pz 67 -0.107714 3 N pz 148 0.106012 6 N px Vector 19 Occ=2.000000D+00 E=-5.348350D-01 MO Center= -3.2D-01, -6.6D-01, -1.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.250148 2 O pz 39 -0.198352 2 O s 42 0.189899 2 O pz 34 0.170297 2 O pz 96 -0.152605 4 C pz 35 -0.139318 2 O s 154 -0.128520 6 N pz 37 0.127445 2 O py 125 -0.110415 5 O pz 41 0.106960 2 O py Vector 20 Occ=2.000000D+00 E=-5.297664D-01 MO Center= -4.4D-01, 1.8D+00, -8.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 0.297782 5 O py 126 0.296568 5 O s 122 0.236935 5 O s 120 0.210836 5 O py 95 -0.205457 4 C py 128 0.192610 5 O py 93 -0.166796 4 C s 91 -0.133913 4 C py 36 0.120010 2 O px 40 0.098996 2 O px Vector 21 Occ=2.000000D+00 E=-4.588208D-01 MO Center= -5.2D-01, -1.3D+00, -9.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.355306 2 O px 40 0.317616 2 O px 32 0.239431 2 O px 125 0.108266 5 O pz 37 -0.104600 2 O py 41 -0.099687 2 O py 97 0.093446 4 C s 129 0.091230 5 O pz 182 0.090258 7 N py 39 -0.089115 2 O s Vector 22 Occ=2.000000D+00 E=-4.383188D-01 MO Center= 1.2D-01, 3.1D-01, -4.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.233420 5 O pz 183 -0.203393 7 N pz 129 0.197933 5 O pz 187 -0.165261 7 N pz 121 0.156203 5 O pz 96 0.147197 4 C pz 154 -0.132518 6 N pz 179 -0.131423 7 N pz 36 -0.124275 2 O px 38 0.114575 2 O pz Vector 23 Occ=2.000000D+00 E=-4.254482D-01 MO Center= 7.3D-01, -1.8D-01, 3.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.261305 7 N px 180 0.234893 7 N s 184 0.218740 7 N s 185 0.215942 7 N px 177 0.183708 7 N px 123 0.155334 5 O px 182 -0.146629 7 N py 6 -0.136650 1 C s 127 0.132504 5 O px 151 -0.120739 6 N s Vector 24 Occ=2.000000D+00 E=-4.017207D-01 MO Center= -2.6D-01, 1.2D-01, 2.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.313935 3 N pz 71 0.282136 3 N pz 154 -0.224213 6 N pz 63 0.202668 3 N pz 158 -0.202889 6 N pz 150 -0.143812 6 N pz 9 0.112394 1 C pz 38 -0.091747 2 O pz 69 -0.090138 3 N px 125 -0.089686 5 O pz Vector 25 Occ=2.000000D+00 E=-3.559088D-01 MO Center= -1.3D-01, 1.5D+00, -4.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.355815 5 O px 127 0.323608 5 O px 119 0.241343 5 O px 184 -0.163316 7 N s 159 -0.144165 6 N s 112 0.140421 4 C dxy 66 0.136823 3 N py 181 -0.104404 7 N px 182 0.104405 7 N py 152 0.096319 6 N px Vector 26 Occ=2.000000D+00 E=-2.965959D-01 MO Center= 2.9D-01, 4.0D-01, 2.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 -0.241565 6 N pz 154 -0.233791 6 N pz 125 0.227751 5 O pz 183 0.216107 7 N pz 129 0.210395 5 O pz 187 0.210077 7 N pz 9 0.180043 1 C pz 13 0.167359 1 C pz 121 0.152924 5 O pz 150 -0.152545 6 N pz Vector 27 Occ=0.000000D+00 E=-1.683275D-02 MO Center= -1.2D+00, -2.3D+00, 9.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 -1.601948 8 H s 188 1.559874 7 N s 101 1.347034 4 C s 16 -1.226009 1 C py 14 -1.105138 1 C s 72 0.881129 3 N s 217 -0.851032 9 H s 103 -0.476715 4 C py 159 -0.371310 6 N s 161 0.310419 6 N py Vector 28 Occ=0.000000D+00 E= 5.548289D-03 MO Center= 4.7D-01, 2.2D-01, -5.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.659456 10 H s 217 1.280874 9 H s 207 -1.207059 8 H s 188 -1.042595 7 N s 160 -0.801493 6 N px 72 -0.650223 3 N s 16 -0.607713 1 C py 226 0.575457 10 H s 161 -0.558273 6 N py 14 0.510320 1 C s Vector 29 Occ=0.000000D+00 E= 1.186599D-02 MO Center= -1.3D-01, 3.6D-01, -1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.296940 9 H s 227 -2.007699 10 H s 188 1.693951 7 N s 73 1.501999 3 N px 14 -1.419552 1 C s 160 1.403655 6 N px 159 -0.975854 6 N s 101 0.785078 4 C s 216 0.763636 9 H s 102 0.702301 4 C px Vector 30 Occ=0.000000D+00 E= 4.004487D-02 MO Center= -2.7D-01, -6.3D-01, 3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.717439 1 C s 16 2.577900 1 C py 72 -1.940543 3 N s 17 1.425210 1 C pz 159 1.301023 6 N s 97 1.271606 4 C s 103 1.013758 4 C py 188 -0.915926 7 N s 73 -0.893313 3 N px 190 -0.862031 7 N py Vector 31 Occ=0.000000D+00 E= 4.854261D-02 MO Center= 1.1D-01, -5.7D-01, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.798493 1 C s 101 4.720485 4 C s 188 -2.918557 7 N s 72 -2.744562 3 N s 159 -1.901613 6 N s 10 1.809099 1 C s 207 -1.400683 8 H s 227 -1.348834 10 H s 15 1.336783 1 C px 97 1.278511 4 C s Vector 32 Occ=0.000000D+00 E= 5.423007D-02 MO Center= 3.8D-02, -6.4D-02, -3.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -1.364153 5 O s 101 1.301961 4 C s 16 1.115679 1 C py 14 1.101654 1 C s 103 0.943013 4 C py 206 0.793074 8 H s 97 0.755310 4 C s 227 -0.739886 10 H s 15 0.663628 1 C px 188 -0.623168 7 N s Vector 33 Occ=0.000000D+00 E= 6.109744D-02 MO Center= 3.6D-01, -3.1D-01, 6.5D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.770972 1 C px 188 -3.589242 7 N s 72 2.338456 3 N s 16 -2.002935 1 C py 217 1.701618 9 H s 101 -1.597170 4 C s 102 -1.465883 4 C px 130 1.422784 5 O s 159 1.386526 6 N s 103 -1.308671 4 C py Vector 34 Occ=0.000000D+00 E= 6.364244D-02 MO Center= -9.9D-01, 2.8D-01, -3.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.935752 3 N s 15 3.071480 1 C px 103 2.840397 4 C py 14 -2.645330 1 C s 130 -2.081915 5 O s 101 -1.948077 4 C s 207 1.733910 8 H s 159 1.581901 6 N s 43 1.388179 2 O s 102 -1.382626 4 C px Vector 35 Occ=0.000000D+00 E= 7.756449D-02 MO Center= -2.4D-01, 1.7D-01, 4.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.411041 4 C s 16 -3.285901 1 C py 14 -3.047424 1 C s 188 2.205772 7 N s 72 2.098643 3 N s 159 -2.023709 6 N s 104 1.872520 4 C pz 17 -1.605685 1 C pz 190 1.164700 7 N py 130 -0.811451 5 O s Vector 36 Occ=0.000000D+00 E= 8.627821D-02 MO Center= -1.2D-01, 8.5D-01, -7.5D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.677329 1 C py 101 -1.997432 4 C s 72 -1.783355 3 N s 43 1.769813 2 O s 159 1.464446 6 N s 207 1.425311 8 H s 102 -1.408743 4 C px 104 -1.373547 4 C pz 130 1.079538 5 O s 75 0.628740 3 N pz Vector 37 Occ=0.000000D+00 E= 9.820284D-02 MO Center= -2.4D-01, -1.7D-01, 5.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.079056 1 C s 101 -8.099056 4 C s 188 -5.383882 7 N s 159 5.198819 6 N s 72 4.597554 3 N s 103 4.570997 4 C py 207 -2.915687 8 H s 160 -2.491895 6 N px 43 -2.117808 2 O s 161 -2.035344 6 N py Vector 38 Occ=0.000000D+00 E= 1.062566D-01 MO Center= -2.7D-01, 8.3D-01, 2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.911299 6 N s 102 -7.036079 4 C px 14 6.152041 1 C s 101 -5.112695 4 C s 72 -4.790620 3 N s 217 -3.701376 9 H s 15 -3.074848 1 C px 227 3.012173 10 H s 43 -1.943690 2 O s 103 1.441639 4 C py Vector 39 Occ=0.000000D+00 E= 1.193910D-01 MO Center= 1.7D-01, -4.2D-01, 7.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -20.191467 4 C s 14 18.658271 1 C s 188 -16.353477 7 N s 159 13.593884 6 N s 16 11.117858 1 C py 103 8.127025 4 C py 190 -4.085926 7 N py 161 -4.020613 6 N py 43 3.021196 2 O s 207 2.858481 8 H s Vector 40 Occ=0.000000D+00 E= 1.339028D-01 MO Center= -3.7D-01, 1.6D-02, -8.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.270044 4 C s 14 -4.412833 1 C s 73 -3.423514 3 N px 16 -3.007389 1 C py 103 -2.288678 4 C py 10 1.911854 1 C s 160 -1.775000 6 N px 217 -1.524193 9 H s 216 -1.203689 9 H s 72 -1.065997 3 N s Vector 41 Occ=0.000000D+00 E= 1.433265D-01 MO Center= -2.1D+00, 2.1D-01, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.525873 1 C s 159 6.580065 6 N s 73 -4.934639 3 N px 16 4.665332 1 C py 101 -4.590099 4 C s 188 -4.362132 7 N s 217 -4.249168 9 H s 10 2.808965 1 C s 103 2.649569 4 C py 72 -2.131827 3 N s Vector 42 Occ=0.000000D+00 E= 1.453229D-01 MO Center= 1.2D+00, 6.1D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.977565 1 C s 101 -9.747052 4 C s 161 4.562425 6 N py 160 4.191589 6 N px 188 3.747756 7 N s 159 -3.691538 6 N s 16 3.650254 1 C py 103 3.170879 4 C py 227 -2.825655 10 H s 73 2.204151 3 N px Vector 43 Occ=0.000000D+00 E= 1.540147D-01 MO Center= 1.4D+00, 3.7D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.818985 4 C s 188 -5.488051 7 N s 160 4.109916 6 N px 159 4.031628 6 N s 227 -3.175711 10 H s 73 3.077289 3 N px 14 -3.052654 1 C s 190 -2.641307 7 N py 16 -2.412912 1 C py 97 2.035946 4 C s Vector 44 Occ=0.000000D+00 E= 1.651072D-01 MO Center= -1.4D-01, -9.4D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.791044 6 N s 188 -6.518069 7 N s 16 5.109656 1 C py 101 -3.941571 4 C s 190 -3.613614 7 N py 161 -3.185320 6 N py 103 2.406868 4 C py 206 2.413070 8 H s 72 2.381838 3 N s 160 2.040082 6 N px Vector 45 Occ=0.000000D+00 E= 1.865430D-01 MO Center= 8.6D-02, -8.0D-01, 2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -4.583775 4 C s 10 4.403300 1 C s 14 3.681971 1 C s 74 2.965332 3 N py 188 2.393855 7 N s 102 2.225900 4 C px 97 -2.127796 4 C s 190 1.897494 7 N py 189 1.353309 7 N px 159 -1.319566 6 N s Vector 46 Occ=0.000000D+00 E= 1.933901D-01 MO Center= 6.0D-01, -4.5D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.809622 4 C s 188 3.891181 7 N s 189 -3.177995 7 N px 159 -2.558123 6 N s 15 2.340413 1 C px 160 2.325808 6 N px 190 2.123379 7 N py 73 -1.949264 3 N px 14 1.929051 1 C s 72 -1.589985 3 N s Vector 47 Occ=0.000000D+00 E= 2.018587D-01 MO Center= 7.6D-01, -2.7D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.294898 6 N s 162 -2.793131 6 N pz 191 2.228645 7 N pz 43 -1.860497 2 O s 72 1.526037 3 N s 101 -1.442915 4 C s 46 -1.199291 2 O pz 104 1.147745 4 C pz 190 -1.081065 7 N py 97 -1.061188 4 C s Vector 48 Occ=0.000000D+00 E= 2.100106D-01 MO Center= -2.7D-01, -1.4D-01, 3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.443890 4 C s 72 -11.397655 3 N s 159 -7.145151 6 N s 97 4.399521 4 C s 10 3.274382 1 C s 16 -3.262284 1 C py 103 -3.214816 4 C py 43 -2.245790 2 O s 216 2.129101 9 H s 207 -1.741367 8 H s Vector 49 Occ=0.000000D+00 E= 2.284023D-01 MO Center= -2.3D-01, -3.2D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.911886 1 C py 17 -2.913206 1 C pz 14 2.297197 1 C s 10 2.139888 1 C s 191 2.032323 7 N pz 206 1.997300 8 H s 190 -1.953439 7 N py 73 -1.933513 3 N px 216 -1.819986 9 H s 75 1.753611 3 N pz Vector 50 Occ=0.000000D+00 E= 2.333964D-01 MO Center= -1.4D-01, -6.5D-01, 1.4D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.908897 1 C s 74 5.045486 3 N py 16 3.944974 1 C py 101 -3.785472 4 C s 72 -3.700974 3 N s 190 -3.500693 7 N py 15 -3.406480 1 C px 160 2.926265 6 N px 10 2.388694 1 C s 159 1.547055 6 N s Vector 51 Occ=0.000000D+00 E= 2.388484D-01 MO Center= -1.6D-01, -1.4D-01, 8.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.041056 6 N s 72 -6.753033 3 N s 102 -3.502275 4 C px 161 3.165560 6 N py 101 -3.025014 4 C s 16 2.874581 1 C py 226 -2.787558 10 H s 73 -2.096154 3 N px 190 -1.835894 7 N py 17 -1.715675 1 C pz Vector 52 Occ=0.000000D+00 E= 2.460143D-01 MO Center= -2.3D-01, -1.2D+00, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.840436 6 N s 14 -8.230811 1 C s 16 -5.141531 1 C py 161 -4.854422 6 N py 10 -4.345217 1 C s 188 -4.002082 7 N s 15 -3.876187 1 C px 97 -3.443952 4 C s 73 3.142245 3 N px 190 -2.909111 7 N py Vector 53 Occ=0.000000D+00 E= 2.662573D-01 MO Center= -5.2D-02, 2.0D-01, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.449134 6 N s 188 -6.843898 7 N s 73 -6.030383 3 N px 216 -5.588094 9 H s 226 -4.684922 10 H s 97 4.247441 4 C s 160 3.529825 6 N px 10 3.336198 1 C s 14 2.916569 1 C s 75 -1.912134 3 N pz Vector 54 Occ=0.000000D+00 E= 2.695059D-01 MO Center= 7.0D-02, -5.3D-01, -8.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 14.248074 6 N s 188 -8.015545 7 N s 190 -6.534980 7 N py 161 -4.571433 6 N py 16 3.662942 1 C py 45 -2.387355 2 O py 15 -2.068450 1 C px 189 -2.062257 7 N px 97 1.980734 4 C s 74 -1.733648 3 N py Vector 55 Occ=0.000000D+00 E= 2.798425D-01 MO Center= -5.2D-01, -4.8D-01, -4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 206 -4.906158 8 H s 14 4.677480 1 C s 159 -4.080416 6 N s 46 3.670849 2 O pz 72 3.492839 3 N s 16 -3.411417 1 C py 43 3.415210 2 O s 74 3.422955 3 N py 188 -3.287197 7 N s 102 2.720070 4 C px Vector 56 Occ=0.000000D+00 E= 2.890951D-01 MO Center= -4.7D-02, 6.8D-01, 5.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 23.061166 6 N s 188 -21.408414 7 N s 101 -12.812800 4 C s 14 12.606215 1 C s 190 -8.011427 7 N py 72 -7.513640 3 N s 16 6.623011 1 C py 161 -4.182236 6 N py 10 3.617865 1 C s 184 3.224187 7 N s Vector 57 Occ=0.000000D+00 E= 3.015882D-01 MO Center= -2.3D-01, -3.4D-01, -2.0D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.675093 3 N s 101 -5.647155 4 C s 188 5.093678 7 N s 161 4.563871 6 N py 190 4.228871 7 N py 43 -3.305092 2 O s 130 -3.075340 5 O s 14 2.856339 1 C s 16 -2.737151 1 C py 97 -2.565230 4 C s Vector 58 Occ=0.000000D+00 E= 3.029116D-01 MO Center= 7.8D-02, -2.6D-01, 4.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.360802 7 N s 159 -12.597802 6 N s 161 9.393127 6 N py 190 7.391192 7 N py 72 -7.229081 3 N s 102 -4.477459 4 C px 216 4.421589 9 H s 73 4.186083 3 N px 43 4.096454 2 O s 206 -3.512674 8 H s Vector 59 Occ=0.000000D+00 E= 3.216325D-01 MO Center= -2.5D-01, 1.3D+00, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.073409 7 N s 159 -8.762710 6 N s 72 -4.496837 3 N s 190 4.080368 7 N py 43 4.016742 2 O s 104 3.116322 4 C pz 206 -2.872057 8 H s 46 2.720936 2 O pz 17 -2.482634 1 C pz 10 -2.364338 1 C s Vector 60 Occ=0.000000D+00 E= 3.280930D-01 MO Center= 2.1D-01, 4.0D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.399956 3 N s 73 6.806814 3 N px 101 6.723999 4 C s 160 6.253972 6 N px 14 -5.374888 1 C s 159 -5.342112 6 N s 226 -4.249649 10 H s 161 4.213342 6 N py 216 3.726762 9 H s 155 3.581615 6 N s Vector 61 Occ=0.000000D+00 E= 3.389876D-01 MO Center= -5.5D-02, 1.3D+00, -6.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 25.782425 6 N s 188 -21.910663 7 N s 190 -7.698738 7 N py 161 -7.436758 6 N py 14 5.261004 1 C s 101 -5.253977 4 C s 102 -3.920692 4 C px 160 3.136337 6 N px 97 -3.040822 4 C s 103 2.923079 4 C py Vector 62 Occ=0.000000D+00 E= 3.448247D-01 MO Center= -5.9D-02, 2.0D+00, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 30.615667 6 N s 188 -29.131039 7 N s 101 -26.166399 4 C s 14 25.934485 1 C s 103 12.790278 4 C py 16 11.435213 1 C py 190 -7.540191 7 N py 97 -6.590425 4 C s 161 -6.540122 6 N py 132 -4.036303 5 O py Vector 63 Occ=0.000000D+00 E= 3.543640D-01 MO Center= 2.8D-01, 1.8D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.584324 7 N s 101 14.598368 4 C s 159 -13.462386 6 N s 14 -10.972792 1 C s 16 -10.249559 1 C py 160 -7.558930 6 N px 190 7.517850 7 N py 130 -6.056097 5 O s 103 -5.441199 4 C py 226 4.448735 10 H s Vector 64 Occ=0.000000D+00 E= 3.750636D-01 MO Center= -5.8D-01, -8.1D-01, -3.8D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.263018 2 O s 101 -8.787647 4 C s 10 -5.804974 1 C s 72 5.588175 3 N s 97 -4.801006 4 C s 188 -4.649419 7 N s 16 4.514767 1 C py 159 -4.170289 6 N s 102 3.447224 4 C px 14 3.264951 1 C s Vector 65 Occ=0.000000D+00 E= 3.852469D-01 MO Center= 5.0D-01, 1.1D-01, 7.2D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.222308 7 N s 160 9.235175 6 N px 159 -8.487317 6 N s 43 -8.147540 2 O s 72 7.348844 3 N s 226 -5.479786 10 H s 97 4.760061 4 C s 73 4.021776 3 N px 189 -3.756096 7 N px 10 -3.656154 1 C s Vector 66 Occ=0.000000D+00 E= 4.041128D-01 MO Center= -5.6D-01, 9.2D-01, -5.4D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.580816 5 O s 43 -9.129039 2 O s 188 -6.900648 7 N s 74 -6.547012 3 N py 161 -4.781305 6 N py 132 -4.098289 5 O py 97 -3.675338 4 C s 159 3.669705 6 N s 190 -3.277244 7 N py 206 2.891535 8 H s Vector 67 Occ=0.000000D+00 E= 4.644703D-01 MO Center= -4.2D-01, 3.9D-02, -1.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.830467 6 N s 216 -4.807680 9 H s 188 -4.261980 7 N s 130 4.154948 5 O s 101 -4.102680 4 C s 99 -3.086754 4 C py 68 -3.070107 3 N s 12 2.867936 1 C py 73 -2.877779 3 N px 226 -2.723888 10 H s Vector 68 Occ=0.000000D+00 E= 5.047991D-01 MO Center= -3.5D-02, 1.4D-01, 9.8D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 20.404015 6 N s 188 -17.089317 7 N s 10 13.055043 1 C s 97 -9.916339 4 C s 101 -8.285168 4 C s 14 8.133669 1 C s 190 -6.956269 7 N py 161 -4.988178 6 N py 130 4.919513 5 O s 226 -4.582589 10 H s Vector 69 Occ=0.000000D+00 E= 5.151540D-01 MO Center= -5.0D-01, -1.8D+00, 4.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.127436 1 C s 206 -3.419468 8 H s 159 3.358869 6 N s 14 2.876263 1 C s 73 -2.740467 3 N px 45 -2.282291 2 O py 43 -2.258212 2 O s 97 2.189748 4 C s 216 -1.749020 9 H s 12 -1.643773 1 C py Vector 70 Occ=0.000000D+00 E= 5.331705D-01 MO Center= 1.9D-02, -4.2D-02, -8.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.728593 4 C s 10 10.913273 1 C s 159 -5.566979 6 N s 72 -5.369518 3 N s 101 5.042213 4 C s 93 -3.798451 4 C s 14 3.342988 1 C s 184 -3.167716 7 N s 11 2.949928 1 C px 6 -2.438139 1 C s Vector 71 Occ=0.000000D+00 E= 5.479731D-01 MO Center= -6.9D-02, -3.8D-01, -6.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.888608 1 C s 72 -6.420093 3 N s 97 5.321469 4 C s 101 4.323637 4 C s 6 -3.428162 1 C s 43 -3.084230 2 O s 216 2.866970 9 H s 68 -2.771082 3 N s 11 -2.231156 1 C px 159 -2.210071 6 N s Vector 72 Occ=0.000000D+00 E= 5.792339D-01 MO Center= -2.1D-01, -8.6D-01, 2.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.074790 6 N s 188 -8.983422 7 N s 10 6.886689 1 C s 101 -4.734111 4 C s 14 4.397770 1 C s 97 -3.653317 4 C s 16 3.614264 1 C py 206 2.992271 8 H s 190 -2.604798 7 N py 155 2.495097 6 N s Vector 73 Occ=0.000000D+00 E= 5.965953D-01 MO Center= -2.2D-01, -5.1D-01, 1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.730522 1 C s 97 8.008426 4 C s 72 -7.462842 3 N s 101 4.164732 4 C s 12 4.084150 1 C py 68 -4.007386 3 N s 14 3.886730 1 C s 73 -3.126580 3 N px 6 -2.754733 1 C s 160 2.668467 6 N px Vector 74 Occ=0.000000D+00 E= 6.066527D-01 MO Center= 4.0D-01, 1.6D-01, -1.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -9.216070 7 N s 14 9.014583 1 C s 72 -8.791693 3 N s 68 -6.889919 3 N s 101 -6.523630 4 C s 97 -5.692674 4 C s 10 5.380054 1 C s 16 5.124268 1 C py 159 5.051820 6 N s 226 4.698312 10 H s Vector 75 Occ=0.000000D+00 E= 6.270228D-01 MO Center= -1.3D-01, 1.0D-01, 3.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.448012 4 C s 159 -7.802412 6 N s 188 6.764917 7 N s 99 -5.275871 4 C py 161 4.629969 6 N py 43 4.268024 2 O s 10 -4.024544 1 C s 160 3.631364 6 N px 72 -3.441234 3 N s 226 -3.177428 10 H s Vector 76 Occ=0.000000D+00 E= 6.403076D-01 MO Center= -7.2D-02, -4.2D-01, -5.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.142862 4 C s 10 -6.018563 1 C s 72 -5.056121 3 N s 68 -4.774611 3 N s 99 -4.338760 4 C py 188 4.048941 7 N s 155 -3.320891 6 N s 16 3.092257 1 C py 159 -2.886104 6 N s 160 2.589026 6 N px Vector 77 Occ=0.000000D+00 E= 6.566685D-01 MO Center= -2.6D-01, 8.6D-01, -1.5D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.330597 6 N s 97 -8.080959 4 C s 216 6.867275 9 H s 73 5.567869 3 N px 102 -5.280456 4 C px 72 -5.022219 3 N s 226 -4.484077 10 H s 98 -4.459812 4 C px 101 -4.054136 4 C s 161 3.886253 6 N py Vector 78 Occ=0.000000D+00 E= 6.673384D-01 MO Center= 3.6D-01, 8.3D-03, 1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.678381 4 C s 188 6.345557 7 N s 11 -4.783089 1 C px 101 3.596896 4 C s 226 -3.338688 10 H s 130 -3.307992 5 O s 160 3.187506 6 N px 184 2.994782 7 N s 72 -2.927349 3 N s 189 -2.926748 7 N px Vector 79 Occ=0.000000D+00 E= 6.996072D-01 MO Center= -5.3D-01, -7.5D-01, -2.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.435991 3 N s 14 -5.647093 1 C s 68 -5.126823 3 N s 10 -3.877271 1 C s 184 -2.767501 7 N s 155 -2.007503 6 N s 64 1.875204 3 N s 6 1.844707 1 C s 74 -1.740697 3 N py 160 1.354626 6 N px Vector 80 Occ=0.000000D+00 E= 7.109014D-01 MO Center= -5.5D-01, 4.5D-01, -7.9D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.080837 3 N s 101 -5.012133 4 C s 10 -4.636538 1 C s 97 -3.720335 4 C s 155 -3.446837 6 N s 184 -2.890652 7 N s 69 2.836080 3 N px 73 2.827967 3 N px 12 -2.513566 1 C py 98 2.455501 4 C px Vector 81 Occ=0.000000D+00 E= 7.221253D-01 MO Center= -1.2D-01, 2.7D-01, 1.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.305560 3 N s 68 5.152631 3 N s 188 -3.587412 7 N s 12 -3.120504 1 C py 73 3.059156 3 N px 101 -3.061280 4 C s 155 -2.895880 6 N s 97 -2.391126 4 C s 99 2.402462 4 C py 216 2.299769 9 H s Vector 82 Occ=0.000000D+00 E= 7.290706D-01 MO Center= -2.7D-01, 9.8D-01, 2.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.801254 4 C s 98 -5.047577 4 C px 10 4.646286 1 C s 43 -4.464330 2 O s 130 -4.373052 5 O s 72 -3.723862 3 N s 160 -3.597776 6 N px 12 -3.255404 1 C py 184 3.145302 7 N s 101 3.054382 4 C s Vector 83 Occ=0.000000D+00 E= 7.502037D-01 MO Center= -2.1D-01, 2.1D-01, 3.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.586140 4 C s 14 -7.124379 1 C s 43 6.796069 2 O s 99 6.461087 4 C py 12 6.003097 1 C py 130 -5.164787 5 O s 159 -4.429916 6 N s 155 3.816305 6 N s 184 -3.760256 7 N s 70 2.933243 3 N py Vector 84 Occ=0.000000D+00 E= 7.614484D-01 MO Center= 5.2D-01, 3.2D-01, 2.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.759594 3 N s 159 -4.481282 6 N s 188 -4.093266 7 N s 72 3.999606 3 N s 101 3.131900 4 C s 11 2.885810 1 C px 99 2.611621 4 C py 98 2.346292 4 C px 102 2.183976 4 C px 39 2.113937 2 O s Vector 85 Occ=0.000000D+00 E= 7.783234D-01 MO Center= 4.5D-01, -1.9D-01, -1.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.339238 6 N s 184 5.659833 7 N s 159 -4.269634 6 N s 160 3.696462 6 N px 43 -3.489934 2 O s 226 -3.105485 10 H s 161 2.572176 6 N py 188 -2.500465 7 N s 12 -2.410729 1 C py 73 2.379892 3 N px Vector 86 Occ=0.000000D+00 E= 7.909674D-01 MO Center= 4.7D-01, 1.0D-01, -5.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.737800 6 N s 97 -5.724156 4 C s 160 -3.448446 6 N px 188 -3.152551 7 N s 10 -3.122377 1 C s 161 -3.105440 6 N py 184 2.824794 7 N s 226 2.767250 10 H s 39 2.512553 2 O s 98 -2.438622 4 C px Vector 87 Occ=0.000000D+00 E= 8.193954D-01 MO Center= 2.2D-02, -1.3D-01, -2.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.433332 3 N s 14 -4.707807 1 C s 10 -4.575205 1 C s 188 4.397154 7 N s 101 4.312975 4 C s 72 -3.601545 3 N s 97 -3.570480 4 C s 184 -3.501000 7 N s 159 -2.738017 6 N s 64 -2.716216 3 N s Vector 88 Occ=0.000000D+00 E= 8.347407D-01 MO Center= 3.9D-02, 2.5D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.866058 1 C s 72 -8.250157 3 N s 184 -7.843349 7 N s 73 -6.402881 3 N px 155 -6.202283 6 N s 160 -5.978657 6 N px 159 4.685669 6 N s 216 -4.336641 9 H s 68 4.266029 3 N s 97 3.434631 4 C s Vector 89 Occ=0.000000D+00 E= 8.385468D-01 MO Center= 6.3D-01, -8.2D-01, 2.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.310650 7 N s 159 -13.449151 6 N s 97 8.812985 4 C s 14 -6.827770 1 C s 101 6.789034 4 C s 68 -6.016597 3 N s 160 4.933638 6 N px 161 3.873418 6 N py 226 -3.052786 10 H s 156 2.302566 6 N px Vector 90 Occ=0.000000D+00 E= 8.571931D-01 MO Center= 1.6D-01, -5.1D-01, 2.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.822721 6 N s 188 -9.761943 7 N s 10 8.149000 1 C s 68 -6.762491 3 N s 14 5.350108 1 C s 155 -4.794927 6 N s 97 4.500913 4 C s 101 -4.145293 4 C s 130 -3.373283 5 O s 126 -2.494906 5 O s Vector 91 Occ=0.000000D+00 E= 8.638059D-01 MO Center= 5.3D-01, 1.5D-02, 1.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.764389 6 N s 188 -8.514431 7 N s 101 -4.401658 4 C s 97 -3.728534 4 C s 160 -3.169625 6 N px 161 -3.021821 6 N py 14 2.873393 1 C s 155 -2.804577 6 N s 184 2.428537 7 N s 226 1.848689 10 H s Vector 92 Occ=0.000000D+00 E= 8.882654D-01 MO Center= 3.3D-01, -6.3D-01, 2.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.023256 6 N s 97 -6.025699 4 C s 184 -4.528655 7 N s 156 -2.846072 6 N px 186 -2.828217 7 N py 130 2.737324 5 O s 159 -2.442047 6 N s 10 2.385212 1 C s 101 2.381357 4 C s 74 -2.108666 3 N py Vector 93 Occ=0.000000D+00 E= 9.128964D-01 MO Center= 3.8D-01, -7.8D-01, -2.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 15.491463 6 N s 188 -14.819166 7 N s 101 -8.372583 4 C s 155 -6.947456 6 N s 14 6.860567 1 C s 184 5.931064 7 N s 190 -5.410073 7 N py 16 4.946562 1 C py 161 -3.348246 6 N py 186 3.291733 7 N py Vector 94 Occ=0.000000D+00 E= 9.309122D-01 MO Center= -2.3D-02, -7.4D-03, -9.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.411217 7 N s 155 -7.382933 6 N s 98 5.075288 4 C px 11 -4.484602 1 C px 188 3.959842 7 N s 185 -3.792663 7 N px 39 3.768624 2 O s 10 -3.614059 1 C s 159 -3.104348 6 N s 97 2.857475 4 C s Vector 95 Occ=0.000000D+00 E= 9.435662D-01 MO Center= -2.2D-01, -4.2D-01, 1.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.473830 7 N s 188 -12.682338 7 N s 159 11.356645 6 N s 14 8.594600 1 C s 101 -8.588567 4 C s 155 -8.572427 6 N s 10 -7.819178 1 C s 68 5.113222 3 N s 97 -4.315880 4 C s 161 -3.768627 6 N py Vector 96 Occ=0.000000D+00 E= 9.876130D-01 MO Center= 8.7D-02, -1.3D-01, 4.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.125655 6 N s 188 -10.484036 7 N s 155 -9.388962 6 N s 10 8.093844 1 C s 43 -7.527995 2 O s 99 -7.297483 4 C py 130 5.856090 5 O s 68 -5.804319 3 N s 190 -5.160888 7 N py 184 4.985889 7 N s Vector 97 Occ=0.000000D+00 E= 1.004744D+00 MO Center= -7.1D-02, -7.1D-02, -7.6D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.811259 1 C s 43 -3.776257 2 O s 101 3.576202 4 C s 39 3.419118 2 O s 188 2.813643 7 N s 14 -2.463417 1 C s 16 -2.079219 1 C py 205 -1.955127 8 H s 42 1.804859 2 O pz 68 -1.791719 3 N s Vector 98 Occ=0.000000D+00 E= 1.021760D+00 MO Center= -4.3D-02, -5.0D-02, -9.4D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.502659 4 C py 97 -5.793274 4 C s 188 5.569236 7 N s 68 5.474084 3 N s 155 4.235514 6 N s 130 -4.102482 5 O s 14 -4.025961 1 C s 101 3.606476 4 C s 126 -3.473858 5 O s 16 -3.336312 1 C py Vector 99 Occ=0.000000D+00 E= 1.052356D+00 MO Center= -5.0D-01, -3.4D-01, -1.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.997200 3 N px 155 4.333061 6 N s 72 3.863796 3 N s 97 -3.314813 4 C s 39 3.253479 2 O s 184 2.997672 7 N s 215 2.396186 9 H s 27 -2.301216 1 C dyy 68 2.282482 3 N s 10 -2.149359 1 C s Vector 100 Occ=0.000000D+00 E= 1.081720D+00 MO Center= -1.3D-01, 1.0D+00, -2.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.000955 4 C py 130 -5.503547 5 O s 68 5.017042 3 N s 159 4.479964 6 N s 69 4.318141 3 N px 101 -3.729129 4 C s 14 3.434678 1 C s 103 3.155284 4 C py 128 3.013121 5 O py 126 -2.881524 5 O s Vector 101 Occ=0.000000D+00 E= 1.096914D+00 MO Center= -1.3D-01, 2.5D-01, -7.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.133118 4 C s 155 -5.962165 6 N s 184 5.828998 7 N s 43 -4.658544 2 O s 99 -4.225064 4 C py 188 3.499938 7 N s 11 -3.170440 1 C px 68 -3.177227 3 N s 101 2.634049 4 C s 72 -2.300876 3 N s Vector 102 Occ=0.000000D+00 E= 1.107123D+00 MO Center= -1.1D-01, -3.3D-01, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.895593 7 N s 188 7.117096 7 N s 159 -6.664713 6 N s 10 -6.171130 1 C s 156 4.734927 6 N px 11 -4.421836 1 C px 185 -3.716727 7 N px 99 -2.997870 4 C py 225 -2.720228 10 H s 155 -2.215121 6 N s Vector 103 Occ=0.000000D+00 E= 1.114569D+00 MO Center= -2.1D-01, -9.7D-01, -3.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.935261 2 O s 101 -7.099018 4 C s 97 7.060696 4 C s 68 -6.505294 3 N s 14 6.461161 1 C s 16 5.951407 1 C py 188 -4.453921 7 N s 155 -4.380782 6 N s 39 -4.106650 2 O s 126 -3.616976 5 O s Vector 104 Occ=0.000000D+00 E= 1.149574D+00 MO Center= -7.8D-01, -6.4D-01, -1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.693743 7 N s 10 -6.920121 1 C s 159 -4.358213 6 N s 12 -3.795687 1 C py 39 -3.712173 2 O s 11 -3.581098 1 C px 72 3.462331 3 N s 14 -2.602568 1 C s 69 2.310828 3 N px 185 -1.985339 7 N px Vector 105 Occ=0.000000D+00 E= 1.181705D+00 MO Center= -4.4D-01, 5.2D-01, -5.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.220141 2 O s 97 5.184584 4 C s 12 3.732359 1 C py 184 -2.947458 7 N s 68 -2.632200 3 N s 126 2.619393 5 O s 11 2.502298 1 C px 130 -2.481606 5 O s 10 -2.336260 1 C s 69 -2.257565 3 N px Vector 106 Occ=0.000000D+00 E= 1.203444D+00 MO Center= -1.5D-01, 6.2D-01, -1.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -6.976018 7 N s 68 6.375957 3 N s 97 -5.788066 4 C s 11 4.213638 1 C px 99 3.334924 4 C py 155 2.569135 6 N s 10 2.515124 1 C s 159 2.349833 6 N s 126 -2.216605 5 O s 156 -1.984203 6 N px Vector 107 Occ=0.000000D+00 E= 1.219390D+00 MO Center= -2.2D-01, 1.6D+00, 2.2D-04, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.818070 3 N s 97 -2.367750 4 C s 11 2.146767 1 C px 39 1.810218 2 O s 126 -1.600514 5 O s 70 -1.564447 3 N py 129 -1.565408 5 O pz 10 -1.516823 1 C s 184 -1.513353 7 N s 155 1.500021 6 N s Vector 108 Occ=0.000000D+00 E= 1.233303D+00 MO Center= -4.2D-02, -2.8D-02, 6.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.688489 1 C s 184 -5.500586 7 N s 68 -5.000630 3 N s 12 4.669680 1 C py 157 -3.031485 6 N py 156 2.555606 6 N px 126 -2.461609 5 O s 97 2.421410 4 C s 188 -2.299008 7 N s 29 -2.093823 1 C dzz Vector 109 Occ=0.000000D+00 E= 1.249285D+00 MO Center= -1.7D-01, 6.8D-01, -7.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.513765 4 C s 188 5.621498 7 N s 126 -5.129220 5 O s 101 4.587183 4 C s 159 -4.239187 6 N s 14 -4.148326 1 C s 68 -3.298638 3 N s 39 3.079505 2 O s 12 2.661038 1 C py 103 -2.220300 4 C py Vector 110 Occ=0.000000D+00 E= 1.264031D+00 MO Center= -1.9D-01, 2.6D-02, 7.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.370597 2 O s 68 -5.373501 3 N s 12 4.946198 1 C py 10 4.042069 1 C s 98 -3.582993 4 C px 126 -3.449381 5 O s 11 3.214496 1 C px 157 2.859239 6 N py 155 2.374054 6 N s 70 -2.278381 3 N py Vector 111 Occ=0.000000D+00 E= 1.293087D+00 MO Center= -3.7D-01, 1.1D-01, 1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.402572 1 C s 184 8.147784 7 N s 97 -7.567097 4 C s 159 7.430979 6 N s 70 6.453229 3 N py 188 -6.243347 7 N s 11 -6.118812 1 C px 155 -5.549041 6 N s 72 -3.626033 3 N s 98 3.474607 4 C px Vector 112 Occ=0.000000D+00 E= 1.294345D+00 MO Center= -8.0D-02, -1.2D-01, 7.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.311411 4 C s 39 -6.983455 2 O s 12 -6.142149 1 C py 11 -3.899039 1 C px 184 3.579021 7 N s 155 -3.244849 6 N s 41 -2.872288 2 O py 99 -2.809157 4 C py 188 2.775869 7 N s 157 -2.741081 6 N py Vector 113 Occ=0.000000D+00 E= 1.351227D+00 MO Center= 2.7D-01, -8.9D-02, 3.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.521501 7 N s 126 8.299833 5 O s 159 8.319822 6 N s 10 7.104820 1 C s 12 -7.026533 1 C py 157 6.493015 6 N py 188 -6.351980 7 N s 39 -5.900609 2 O s 99 -5.783037 4 C py 97 -4.842476 4 C s Vector 114 Occ=0.000000D+00 E= 1.368159D+00 MO Center= 7.7D-02, 1.3D-01, -4.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.185218 1 C s 68 -4.386471 3 N s 69 -3.524069 3 N px 97 -3.295064 4 C s 12 2.931592 1 C py 99 -2.756256 4 C py 126 2.709821 5 O s 155 -2.494863 6 N s 188 -2.335591 7 N s 216 -2.167442 9 H s Vector 115 Occ=0.000000D+00 E= 1.398924D+00 MO Center= -4.8D-01, -1.3D+00, 2.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.061837 4 C s 68 4.321443 3 N s 12 -3.846524 1 C py 99 2.916235 4 C py 206 -2.814334 8 H s 159 -2.592009 6 N s 156 -2.257356 6 N px 157 -2.265233 6 N py 188 2.178817 7 N s 155 2.155706 6 N s Vector 116 Occ=0.000000D+00 E= 1.426331D+00 MO Center= 7.4D-02, -3.7D-01, 5.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.401654 4 C s 10 8.544292 1 C s 159 -6.961591 6 N s 68 6.388655 3 N s 184 -5.775307 7 N s 99 5.145247 4 C py 101 5.071304 4 C s 130 -3.584364 5 O s 157 -3.448370 6 N py 126 -3.285447 5 O s Vector 117 Occ=0.000000D+00 E= 1.443706D+00 MO Center= 6.5D-02, 7.1D-01, -6.0D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -10.899428 5 O s 99 10.474380 4 C py 10 7.137702 1 C s 155 7.050572 6 N s 130 -4.880548 5 O s 159 4.679384 6 N s 98 -4.470027 4 C px 97 4.053175 4 C s 69 3.977633 3 N px 128 3.094474 5 O py Vector 118 Occ=0.000000D+00 E= 1.465913D+00 MO Center= -8.2D-01, 1.9D-01, -1.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -7.549875 5 O s 99 7.157581 4 C py 216 -4.817070 9 H s 68 3.860846 3 N s 156 -3.782867 6 N px 159 3.666180 6 N s 97 -3.436437 4 C s 72 3.332712 3 N s 160 -3.018253 6 N px 226 2.932951 10 H s Vector 119 Occ=0.000000D+00 E= 1.487193D+00 MO Center= -6.4D-02, 1.4D-01, -7.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.929884 1 C s 155 -4.695922 6 N s 39 4.298225 2 O s 188 -3.439610 7 N s 98 3.336542 4 C px 6 -3.242828 1 C s 24 -2.872241 1 C dxx 14 2.769226 1 C s 27 -2.746107 1 C dyy 68 2.578285 3 N s Vector 120 Occ=0.000000D+00 E= 1.525931D+00 MO Center= 1.6D-01, 5.1D-01, 3.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.398405 4 C s 184 6.919411 7 N s 126 6.468522 5 O s 99 -4.654472 4 C py 93 -4.623103 4 C s 157 4.263834 6 N py 159 -4.137652 6 N s 72 -4.111677 3 N s 114 -4.022357 4 C dyy 101 3.924225 4 C s Vector 121 Occ=0.000000D+00 E= 1.545245D+00 MO Center= -1.9D-01, -2.1D-01, -3.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.635036 4 C s 10 6.980586 1 C s 68 -6.970853 3 N s 69 -5.468096 3 N px 99 -5.237886 4 C py 70 -5.120005 3 N py 156 4.903886 6 N px 24 -3.910062 1 C dxx 155 -3.782972 6 N s 39 3.683709 2 O s Vector 122 Occ=0.000000D+00 E= 1.554021D+00 MO Center= -8.3D-02, 7.2D-01, 2.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.504643 4 C s 10 10.905133 1 C s 72 -9.068574 3 N s 68 -8.011023 3 N s 99 -5.156279 4 C py 101 4.990379 4 C s 93 -4.810207 4 C s 126 4.741638 5 O s 159 -4.411248 6 N s 111 -4.222340 4 C dxx Vector 123 Occ=0.000000D+00 E= 1.578270D+00 MO Center= 3.0D-01, 2.6D-01, 3.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.723606 4 C s 99 -7.868325 4 C py 126 7.677228 5 O s 159 -7.153782 6 N s 155 -7.107720 6 N s 188 6.947284 7 N s 156 6.887486 6 N px 10 -5.641353 1 C s 225 -5.411130 10 H s 68 -5.126373 3 N s Vector 124 Occ=0.000000D+00 E= 1.621022D+00 MO Center= -3.0D-01, -1.0D-01, 7.2D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.804316 1 C s 68 -2.347744 3 N s 155 2.030827 6 N s 73 -2.004272 3 N px 84 -1.693556 3 N dxz 43 -1.564378 2 O s 156 -1.458984 6 N px 216 -1.446306 9 H s 11 -1.379947 1 C px 200 1.275946 7 N dxz Vector 125 Occ=0.000000D+00 E= 1.633339D+00 MO Center= 2.9D-02, 4.6D-02, 4.1D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.832771 6 N s 68 -4.872017 3 N s 156 -4.779832 6 N px 69 -4.230387 3 N px 98 -3.313188 4 C px 215 -2.949502 9 H s 184 2.644879 7 N s 10 2.195809 1 C s 64 2.195419 3 N s 151 -2.024719 6 N s Vector 126 Occ=0.000000D+00 E= 1.635420D+00 MO Center= 1.5D-01, 1.3D-03, 4.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.244802 2 O s 70 -2.353297 3 N py 10 2.260533 1 C s 184 -2.028372 7 N s 24 -2.000093 1 C dxx 97 1.841615 4 C s 156 1.847544 6 N px 6 -1.829529 1 C s 14 1.682614 1 C s 69 -1.662302 3 N px Vector 127 Occ=0.000000D+00 E= 1.725760D+00 MO Center= 5.3D-01, 7.9D-02, 3.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.939874 1 C s 68 -1.930977 3 N s 202 1.573554 7 N dyz 184 -1.512963 7 N s 173 1.491182 6 N dyz 101 1.299900 4 C s 187 1.185464 7 N pz 171 1.148080 6 N dxz 12 1.106125 1 C py 69 -1.040769 3 N px Vector 128 Occ=0.000000D+00 E= 1.732956D+00 MO Center= -1.3D-01, 1.2D+00, 3.1D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.123350 3 N s 12 -5.109926 1 C py 184 4.957370 7 N s 69 4.527790 3 N px 10 -4.169117 1 C s 155 3.259230 6 N s 72 2.937445 3 N s 156 -2.940790 6 N px 215 2.289027 9 H s 188 2.029509 7 N s Vector 129 Occ=0.000000D+00 E= 1.822479D+00 MO Center= 3.2D-01, 2.3D-01, 2.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.347589 3 N s 97 -7.057041 4 C s 184 4.538937 7 N s 10 -4.424853 1 C s 155 3.426414 6 N s 69 2.659908 3 N px 157 2.641375 6 N py 98 -2.505955 4 C px 6 -2.354559 1 C s 185 -2.259639 7 N px Vector 130 Occ=0.000000D+00 E= 1.852263D+00 MO Center= -3.4D-01, -7.5D-01, -2.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.810981 1 C s 188 -1.998773 7 N s 155 -1.923291 6 N s 12 1.396036 1 C py 159 1.377488 6 N s 55 -1.207859 2 O dxz 185 1.189650 7 N px 186 1.096409 7 N py 113 0.982757 4 C dxz 72 -0.974642 3 N s Vector 131 Occ=0.000000D+00 E= 1.871333D+00 MO Center= -2.2D-01, 1.3D-01, -2.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.262931 7 N s 10 -6.691000 1 C s 14 -5.465592 1 C s 101 5.406239 4 C s 159 -5.021784 6 N s 11 -4.738740 1 C px 188 4.102825 7 N s 70 3.908195 3 N py 185 -3.542122 7 N px 68 3.416830 3 N s Vector 132 Occ=0.000000D+00 E= 1.925669D+00 MO Center= 4.6D-01, -4.8D-01, 4.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.394432 7 N s 155 -9.275363 6 N s 186 6.019009 7 N py 10 -5.600302 1 C s 157 5.115894 6 N py 159 4.752831 6 N s 188 -4.675076 7 N s 12 -4.277907 1 C py 185 -3.739019 7 N px 180 -3.441320 7 N s Vector 133 Occ=0.000000D+00 E= 1.950220D+00 MO Center= 4.1D-02, 2.2D-01, -1.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 15.262741 3 N s 184 3.894021 7 N s 155 3.454140 6 N s 27 -2.887355 1 C dyy 39 2.797171 2 O s 215 -2.783976 9 H s 87 -2.457258 3 N dzz 72 -2.174532 3 N s 12 -2.129330 1 C py 24 -2.043876 1 C dxx Vector 134 Occ=0.000000D+00 E= 1.987934D+00 MO Center= 4.3D-02, -8.8D-02, 4.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.478591 6 N s 159 -5.979870 6 N s 188 3.604917 7 N s 68 2.873850 3 N s 101 2.068495 4 C s 10 -2.047312 1 C s 174 -1.885911 6 N dzz 225 -1.880152 10 H s 12 -1.686440 1 C py 184 1.662996 7 N s Vector 135 Occ=0.000000D+00 E= 2.014178D+00 MO Center= 1.2D-01, -1.2D-02, 1.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.437939 7 N s 155 -6.923174 6 N s 11 -5.572775 1 C px 68 -5.138715 3 N s 185 -4.446967 7 N px 98 3.314895 4 C px 188 3.207685 7 N s 156 3.077369 6 N px 159 -2.231643 6 N s 112 -2.176134 4 C dxy Vector 136 Occ=0.000000D+00 E= 2.025882D+00 MO Center= 1.0D-01, -9.6D-02, -4.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 12.413413 6 N s 184 -8.191291 7 N s 68 -7.910234 3 N s 159 -7.156217 6 N s 188 4.035776 7 N s 101 3.068164 4 C s 14 -2.807731 1 C s 72 2.716504 3 N s 160 2.514449 6 N px 12 2.327613 1 C py Vector 137 Occ=0.000000D+00 E= 2.038592D+00 MO Center= 1.3D-02, -5.4D-01, 1.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -8.594675 6 N s 155 8.247029 6 N s 68 -6.743451 3 N s 188 4.827638 7 N s 97 3.885491 4 C s 225 -3.250049 10 H s 160 2.888126 6 N px 161 2.891232 6 N py 101 2.843696 4 C s 72 2.646870 3 N s Vector 138 Occ=0.000000D+00 E= 2.134342D+00 MO Center= 4.2D-02, 2.7D-01, -7.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.456809 7 N s 215 5.087684 9 H s 225 4.853846 10 H s 114 4.673806 4 C dyy 82 -3.747495 3 N dxx 126 -3.616616 5 O s 10 -3.507839 1 C s 159 3.134889 6 N s 39 -3.091275 2 O s 155 -3.066293 6 N s Vector 139 Occ=0.000000D+00 E= 2.149021D+00 MO Center= 3.7D-01, 2.0D-01, 3.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.097374 7 N s 159 -5.521047 6 N s 114 -4.074951 4 C dyy 68 3.516671 3 N s 186 -3.250825 7 N py 10 -3.023304 1 C s 190 2.699000 7 N py 43 2.598116 2 O s 99 2.601194 4 C py 172 2.432450 6 N dyy Vector 140 Occ=0.000000D+00 E= 2.202002D+00 MO Center= -1.1D-01, -1.7D-01, -8.9D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.432134 7 N s 184 6.195440 7 N s 39 4.375666 2 O s 68 -4.190145 3 N s 205 -3.581539 8 H s 25 2.686905 1 C dxy 159 2.569175 6 N s 64 2.333665 3 N s 42 2.100865 2 O pz 10 1.965189 1 C s Vector 141 Occ=0.000000D+00 E= 2.218620D+00 MO Center= 1.6D-01, -2.0D-01, 2.5D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.663600 7 N s 188 -8.610319 7 N s 159 5.332432 6 N s 155 -5.295484 6 N s 68 -4.578725 3 N s 101 -3.887265 4 C s 14 3.747370 1 C s 39 -3.499971 2 O s 25 3.146533 1 C dxy 180 -2.767129 7 N s Vector 142 Occ=0.000000D+00 E= 2.252034D+00 MO Center= -1.9D-01, -5.4D-01, -1.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.642209 2 O s 205 -3.998942 8 H s 184 2.497651 7 N s 188 -2.494852 7 N s 42 1.942921 2 O pz 12 1.838143 1 C py 201 -1.624841 7 N dyy 115 -1.442839 4 C dyz 213 1.400617 8 H pz 24 1.328697 1 C dxx Vector 143 Occ=0.000000D+00 E= 2.285284D+00 MO Center= 8.1D-02, -3.9D-01, -3.3D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 4.047645 8 H s 184 3.914791 7 N s 188 -3.519588 7 N s 14 3.154695 1 C s 155 3.118441 6 N s 10 -2.975353 1 C s 43 2.749386 2 O s 39 -2.158290 2 O s 12 2.077315 1 C py 42 -2.060266 2 O pz Vector 144 Occ=0.000000D+00 E= 2.305056D+00 MO Center= -1.8D-01, -4.4D-01, -7.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.847067 6 N s 215 3.843527 9 H s 188 3.183719 7 N s 27 3.152443 1 C dyy 159 -3.135959 6 N s 184 -2.943446 7 N s 25 2.769316 1 C dxy 199 2.449970 7 N dxy 24 -2.173001 1 C dxx 69 2.070463 3 N px Vector 145 Occ=0.000000D+00 E= 2.376034D+00 MO Center= 8.7D-02, 8.2D-02, 4.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.443936 6 N s 39 -5.225832 2 O s 188 -5.095838 7 N s 215 4.343506 9 H s 155 -4.291843 6 N s 225 -4.171132 10 H s 72 -3.673921 3 N s 169 3.441665 6 N dxx 184 3.431670 7 N s 112 3.344484 4 C dxy Vector 146 Occ=0.000000D+00 E= 2.470570D+00 MO Center= -1.9D-01, -9.1D-01, 8.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.887472 2 O s 12 5.602486 1 C py 225 -5.103001 10 H s 41 3.583337 2 O py 156 3.463511 6 N px 11 2.829998 1 C px 169 2.512794 6 N dxx 6 -2.165327 1 C s 27 -2.047700 1 C dyy 184 -2.039354 7 N s Vector 147 Occ=0.000000D+00 E= 2.610339D+00 MO Center= -3.8D-01, -8.9D-01, -3.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.596759 2 O s 25 -4.127135 1 C dxy 99 2.466115 4 C py 159 2.316682 6 N s 24 -2.262003 1 C dxx 126 -2.271292 5 O s 188 -2.202423 7 N s 12 2.106508 1 C py 205 -1.789433 8 H s 10 1.675294 1 C s Vector 148 Occ=0.000000D+00 E= 2.666016D+00 MO Center= -6.4D-02, 1.1D+00, -5.5D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.120749 4 C dxy 159 -3.211617 6 N s 188 3.178353 7 N s 101 3.009490 4 C s 14 -2.757792 1 C s 25 2.440387 1 C dxy 39 -2.350481 2 O s 155 2.246768 6 N s 126 2.020031 5 O s 16 -1.934407 1 C py Vector 149 Occ=0.000000D+00 E= 2.704823D+00 MO Center= -3.4D-01, 1.2D+00, -4.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.158173 5 O s 99 -6.110306 4 C py 128 -5.334039 5 O py 39 -4.359628 2 O s 93 -4.044115 4 C s 184 3.930662 7 N s 12 -3.869601 1 C py 114 -3.831577 4 C dyy 155 -3.846308 6 N s 97 -2.920249 4 C s Vector 150 Occ=0.000000D+00 E= 2.765225D+00 MO Center= -5.4D-01, -1.0D+00, 1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.632689 5 O s 184 3.825238 7 N s 99 -3.516575 4 C py 128 -2.973563 5 O py 12 -2.744450 1 C py 10 -2.632929 1 C s 97 -2.322559 4 C s 93 -2.287371 4 C s 205 -1.874125 8 H s 157 1.841002 6 N py Vector 151 Occ=0.000000D+00 E= 2.900072D+00 MO Center= -1.5D-01, 3.8D-01, -2.9D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.771387 3 N px 215 1.550190 9 H s 96 1.456030 4 C pz 10 -1.321108 1 C s 99 1.129526 4 C py 9 1.115812 1 C pz 126 -1.086167 5 O s 97 -1.067500 4 C s 92 -1.020975 4 C pz 184 0.819938 7 N s Vector 152 Occ=0.000000D+00 E= 2.949001D+00 MO Center= -2.4D-01, -1.6D-01, -4.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -1.504965 6 N s 9 1.433149 1 C pz 126 -1.436462 5 O s 39 1.373881 2 O s 188 1.341826 7 N s 96 -1.222809 4 C pz 12 1.053312 1 C py 156 1.025050 6 N px 5 -0.960968 1 C pz 206 -0.912281 8 H s Vector 153 Occ=0.000000D+00 E= 3.052218D+00 MO Center= -3.5D-01, 3.4D-01, -3.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.362649 9 H s 225 -4.156445 10 H s 69 3.985919 3 N px 156 3.568935 6 N px 159 -3.333071 6 N s 184 2.822562 7 N s 188 2.561967 7 N s 72 1.800601 3 N s 101 1.763098 4 C s 39 1.746299 2 O s Vector 154 Occ=0.000000D+00 E= 3.182992D+00 MO Center= -2.0D-01, 1.7D-02, -7.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.794657 2 O s 126 5.322053 5 O s 184 -4.034679 7 N s 43 -3.447580 2 O s 10 2.797725 1 C s 159 2.237703 6 N s 130 -2.055332 5 O s 114 -1.853395 4 C dyy 225 1.684196 10 H s 58 -1.604017 2 O dzz Vector 155 Occ=0.000000D+00 E= 3.218531D+00 MO Center= -2.4D-01, 1.8D+00, -3.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.831969 5 O s 99 -4.746418 4 C py 184 4.208436 7 N s 155 -4.079463 6 N s 39 -3.388941 2 O s 143 -2.730033 5 O dyy 145 -2.720684 5 O dzz 140 -2.601838 5 O dxx 122 -2.394641 5 O s 157 2.265720 6 N py Vector 156 Occ=0.000000D+00 E= 3.258638D+00 MO Center= -4.5D-01, -1.1D+00, -1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.965130 2 O s 126 -3.168007 5 O s 43 -2.953853 2 O s 12 2.769452 1 C py 114 2.431664 4 C dyy 58 -2.300368 2 O dzz 69 -2.283923 3 N px 101 2.182334 4 C s 53 -2.101754 2 O dxx 56 -2.031994 2 O dyy Vector 157 Occ=0.000000D+00 E= 3.276211D+00 MO Center= -1.3D-01, -1.6D-01, -3.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.157117 5 O s 184 2.060265 7 N s 20 -1.439833 1 C dxz 99 -1.429383 4 C py 155 -1.396212 6 N s 157 1.355178 6 N py 68 -1.121630 3 N s 39 -1.101883 2 O s 107 0.980491 4 C dxz 26 0.940860 1 C dxz Vector 158 Occ=0.000000D+00 E= 3.323105D+00 MO Center= -1.3D-01, 5.8D-01, -4.6D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.126770 7 N s 107 -1.408115 4 C dxz 39 -1.396122 2 O s 72 -1.298799 3 N s 126 1.236881 5 O s 11 -1.191316 1 C px 97 -1.155139 4 C s 113 1.053391 4 C dxz 43 1.029269 2 O s 10 -0.956576 1 C s Vector 159 Occ=0.000000D+00 E= 3.361426D+00 MO Center= -2.4D-01, 1.1D-01, -1.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.383984 1 C s 184 -2.223159 7 N s 126 -1.688660 5 O s 68 -1.508997 3 N s 99 1.468805 4 C py 12 1.208158 1 C py 109 -1.164247 4 C dyz 25 -0.966306 1 C dxy 215 0.957868 9 H s 159 0.840707 6 N s Vector 160 Occ=0.000000D+00 E= 3.394289D+00 MO Center= -2.5D-01, 5.3D-01, -3.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.156071 4 C s 68 -4.409429 3 N s 99 -2.708446 4 C py 155 -2.652802 6 N s 11 -1.521193 1 C px 116 -1.368014 4 C dzz 184 1.363215 7 N s 159 -1.328114 6 N s 43 -1.294588 2 O s 69 -1.294539 3 N px Vector 161 Occ=0.000000D+00 E= 3.442459D+00 MO Center= -9.3D-02, -1.3D-01, -2.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.080672 7 N s 155 -5.454120 6 N s 126 3.875133 5 O s 99 -3.478452 4 C py 11 -2.992489 1 C px 98 2.383372 4 C px 10 -2.071114 1 C s 25 -2.018900 1 C dxy 68 -1.990820 3 N s 97 1.865456 4 C s Vector 162 Occ=0.000000D+00 E= 3.453595D+00 MO Center= -1.8D-01, 3.5D-01, -4.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.998940 1 C s 12 2.716135 1 C py 68 -2.342572 3 N s 225 -2.338173 10 H s 156 2.267469 6 N px 69 -1.569521 3 N px 155 -1.419442 6 N s 112 -1.334178 4 C dxy 205 1.269056 8 H s 97 1.182498 4 C s Vector 163 Occ=0.000000D+00 E= 3.495969D+00 MO Center= -1.6D-01, -5.2D-01, 9.9D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.216134 2 O s 22 1.535100 1 C dyz 10 -1.502077 1 C s 28 -1.473031 1 C dyz 68 1.260576 3 N s 43 -1.008181 2 O s 225 0.973857 10 H s 188 0.948108 7 N s 24 -0.845144 1 C dxx 97 -0.778951 4 C s Vector 164 Occ=0.000000D+00 E= 3.524854D+00 MO Center= -1.3D-01, 6.0D-01, -3.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.209560 3 N s 97 -2.724225 4 C s 69 2.496492 3 N px 112 -2.496392 4 C dxy 98 2.164400 4 C px 94 2.108303 4 C px 70 2.031953 3 N py 99 2.009479 4 C py 72 1.766770 3 N s 27 -1.487414 1 C dyy Vector 165 Occ=0.000000D+00 E= 3.550425D+00 MO Center= -2.0D-02, -3.5D-02, -2.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.985132 1 C s 68 -3.819414 3 N s 72 -3.733316 3 N s 69 -3.405157 3 N px 155 -2.828318 6 N s 159 2.696928 6 N s 215 -2.636142 9 H s 126 2.277870 5 O s 99 -2.089607 4 C py 112 1.970764 4 C dxy Vector 166 Occ=0.000000D+00 E= 3.573720D+00 MO Center= -2.4D-01, 2.6D-01, -2.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.300024 4 C s 155 -3.145564 6 N s 10 -3.052280 1 C s 70 -2.692558 3 N py 188 2.352456 7 N s 68 2.195084 3 N s 12 -1.991395 1 C py 99 -1.865660 4 C py 126 1.717342 5 O s 8 -1.700608 1 C py Vector 167 Occ=0.000000D+00 E= 3.646838D+00 MO Center= 1.1D-01, -4.1D-01, 8.3D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.606742 2 O s 184 -3.294603 7 N s 10 -2.313884 1 C s 155 1.918336 6 N s 7 1.894218 1 C px 11 1.840149 1 C px 185 1.725374 7 N px 8 1.675787 1 C py 41 1.612867 2 O py 27 -1.374593 1 C dyy Vector 168 Occ=0.000000D+00 E= 3.676229D+00 MO Center= -1.6D-01, -4.4D-02, -1.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.826337 5 O s 184 4.720668 7 N s 188 3.563431 7 N s 10 -3.425900 1 C s 159 -3.227277 6 N s 155 -2.971823 6 N s 39 -2.784478 2 O s 68 -2.534090 3 N s 99 -2.434511 4 C py 95 -2.182892 4 C py Vector 169 Occ=0.000000D+00 E= 3.707511D+00 MO Center= 5.9D-01, 1.3D-01, 1.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.878240 7 N s 39 2.752234 2 O s 155 1.866163 6 N s 97 -1.515623 4 C s 156 -1.471378 6 N px 8 1.449110 1 C py 185 1.258942 7 N px 25 -1.201060 1 C dxy 159 1.130324 6 N s 112 1.074848 4 C dxy Vector 170 Occ=0.000000D+00 E= 3.761840D+00 MO Center= -2.7D-01, -2.5D-01, 4.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.210953 4 C s 126 2.120610 5 O s 10 1.944424 1 C s 68 -1.905111 3 N s 99 -1.905546 4 C py 155 -1.654780 6 N s 156 1.366020 6 N px 95 -1.193858 4 C py 128 -1.158356 5 O py 69 -1.080552 3 N px Vector 171 Occ=0.000000D+00 E= 3.790700D+00 MO Center= -7.0D-01, -1.9D+00, 3.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.802909 6 N s 184 -2.109112 7 N s 126 -2.065479 5 O s 188 -1.684169 7 N s 155 1.606637 6 N s 99 1.378274 4 C py 97 -1.276392 4 C s 12 1.193806 1 C py 25 -1.140965 1 C dxy 10 1.121711 1 C s Vector 172 Occ=0.000000D+00 E= 3.878338D+00 MO Center= -3.6D-01, -7.8D-03, -5.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.875240 3 N s 99 4.063035 4 C py 155 3.486961 6 N s 126 -3.461948 5 O s 69 3.281289 3 N px 97 -2.878353 4 C s 72 2.680475 3 N s 10 -2.347831 1 C s 12 -2.111894 1 C py 156 -1.842376 6 N px Vector 173 Occ=0.000000D+00 E= 3.907090D+00 MO Center= 3.6D-01, 7.4D-01, -4.0D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.481167 4 C s 184 2.814533 7 N s 188 1.736798 7 N s 226 -1.732904 10 H s 111 -1.684293 4 C dxx 93 -1.661042 4 C s 112 -1.668652 4 C dxy 157 1.660258 6 N py 114 1.391395 4 C dyy 160 1.370978 6 N px Vector 174 Occ=0.000000D+00 E= 3.956818D+00 MO Center= -6.1D-01, -2.2D+00, 4.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -1.373844 5 O s 97 -1.366123 4 C s 39 1.295097 2 O s 99 0.992941 4 C py 10 -0.981760 1 C s 159 0.957697 6 N s 155 0.927745 6 N s 101 -0.919669 4 C s 209 -0.882996 8 H py 12 0.783288 1 C py Vector 175 Occ=0.000000D+00 E= 3.960952D+00 MO Center= 9.6D-01, 1.4D-02, 4.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.233294 7 N s 97 1.412383 4 C s 159 -1.356990 6 N s 156 1.259340 6 N px 126 1.237153 5 O s 99 -1.124795 4 C py 183 -1.124365 7 N pz 225 -1.093870 10 H s 155 -1.085023 6 N s 68 -1.038688 3 N s Vector 176 Occ=0.000000D+00 E= 4.050360D+00 MO Center= -8.8D-02, 1.5D-01, -3.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.290590 3 N s 39 -1.810733 2 O s 25 1.688527 1 C dxy 216 1.543439 9 H s 12 -1.448835 1 C py 69 1.426130 3 N px 99 1.336267 4 C py 73 1.288333 3 N px 226 -1.290499 10 H s 70 -1.194920 3 N py Vector 177 Occ=0.000000D+00 E= 4.088159D+00 MO Center= -1.6D-01, -5.8D-02, 1.6D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.953813 1 C s 72 -1.270631 3 N s 25 1.181220 1 C dxy 159 1.133794 6 N s 98 -1.093429 4 C px 69 -1.051154 3 N px 67 -1.003464 3 N pz 70 -1.001173 3 N py 157 0.982315 6 N py 215 -0.935935 9 H s Vector 178 Occ=0.000000D+00 E= 4.109408D+00 MO Center= 7.5D-01, 2.8D-01, 1.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 1.747262 6 N py 68 -1.558887 3 N s 155 -1.532320 6 N s 97 1.418917 4 C s 25 1.353194 1 C dxy 10 1.280598 1 C s 99 -1.253830 4 C py 27 1.026632 1 C dyy 69 -1.000874 3 N px 226 -0.986549 10 H s Vector 179 Occ=0.000000D+00 E= 4.130879D+00 MO Center= -2.2D-01, 1.6D-01, -2.5D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.724745 3 N s 159 2.531364 6 N s 97 -2.371952 4 C s 126 -2.283319 5 O s 99 2.175856 4 C py 155 2.172345 6 N s 98 -2.058256 4 C px 72 1.772402 3 N s 156 -1.767398 6 N px 12 -1.749987 1 C py Vector 180 Occ=0.000000D+00 E= 4.189014D+00 MO Center= -1.5D-01, -1.4D+00, 2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 1.987269 3 N s 10 -1.538962 1 C s 25 1.522104 1 C dxy 155 -1.381682 6 N s 206 -1.236040 8 H s 70 -1.204446 3 N py 226 -1.197712 10 H s 93 0.998506 4 C s 215 0.919007 9 H s 12 -0.910697 1 C py Vector 181 Occ=0.000000D+00 E= 4.204837D+00 MO Center= -2.0D-01, -4.2D-02, -9.0D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.437329 3 N s 155 3.097300 6 N s 184 2.592937 7 N s 69 2.022989 3 N px 12 -1.901688 1 C py 111 -1.755582 4 C dxx 156 -1.692992 6 N px 27 -1.666302 1 C dyy 93 -1.655567 4 C s 98 -1.639789 4 C px Vector 182 Occ=0.000000D+00 E= 4.265979D+00 MO Center= -5.7D-01, -2.6D-01, -5.2D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 2.797838 4 C py 155 2.572378 6 N s 68 2.469279 3 N s 114 -2.283050 4 C dyy 70 2.057187 3 N py 97 -1.639643 4 C s 156 -1.623105 6 N px 10 1.583746 1 C s 95 1.546018 4 C py 83 1.526862 3 N dxy Vector 183 Occ=0.000000D+00 E= 4.308808D+00 MO Center= 5.0D-01, 5.3D-01, 6.1D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.989042 4 C s 68 4.583834 3 N s 69 3.210989 3 N px 156 -3.144167 6 N px 114 -2.499826 4 C dyy 155 2.493821 6 N s 99 2.360491 4 C py 10 -1.964381 1 C s 112 1.643183 4 C dxy 184 1.632203 7 N s Vector 184 Occ=0.000000D+00 E= 4.880015D+00 MO Center= 2.4D-01, 4.2D-02, 2.9D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.368708 7 N s 80 1.204052 3 N dyz 97 1.005581 4 C s 167 0.991083 6 N dyz 11 -0.985887 1 C px 173 -0.854160 6 N dyz 185 -0.836599 7 N px 86 -0.815432 3 N dyz 7 -0.806510 1 C px 155 -0.724833 6 N s Vector 185 Occ=0.000000D+00 E= 4.898996D+00 MO Center= 7.8D-01, -5.1D-01, 5.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.188809 7 N s 6 3.004070 1 C s 24 2.400620 1 C dxx 27 2.012903 1 C dyy 181 1.822536 7 N px 185 1.751575 7 N px 10 -1.614573 1 C s 7 1.523841 1 C px 198 -1.514720 7 N dxx 39 -1.493443 2 O s Vector 186 Occ=0.000000D+00 E= 4.908412D+00 MO Center= 1.1D+00, 9.5D-02, 7.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.244955 6 N dxz 194 0.955814 7 N dxz 171 -0.935705 6 N dxz 167 -0.926414 6 N dyz 196 0.692412 7 N dyz 200 -0.621079 7 N dxz 173 0.598761 6 N dyz 93 0.545924 4 C s 73 0.527006 3 N px 26 -0.480458 1 C dxz Vector 187 Occ=0.000000D+00 E= 4.951163D+00 MO Center= 3.9D-01, -3.8D-01, 2.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.544444 1 C s 97 -1.675071 4 C s 184 -1.514352 7 N s 6 -1.323684 1 C s 155 1.314942 6 N s 196 1.259175 7 N dyz 93 1.181929 4 C s 83 -1.087078 3 N dxy 66 -1.066139 3 N py 202 -1.037097 7 N dyz Vector 188 Occ=0.000000D+00 E= 4.964516D+00 MO Center= 5.5D-01, -3.2D-01, 2.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.619995 1 C s 97 -1.855914 4 C s 155 1.713039 6 N s 184 -1.625485 7 N s 6 -1.025633 1 C s 194 0.999055 7 N dxz 93 0.993012 4 C s 66 -0.966364 3 N py 196 -0.900466 7 N dyz 95 -0.838133 4 C py Vector 189 Occ=0.000000D+00 E= 5.014425D+00 MO Center= 2.1D-01, 3.8D-01, 1.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.532122 6 N s 97 -1.505481 4 C s 68 1.442046 3 N s 184 -1.231711 7 N s 70 1.180108 3 N py 157 -1.167901 6 N py 80 1.151537 3 N dyz 167 -1.155773 6 N dyz 86 -1.056598 3 N dyz 173 1.002278 6 N dyz Vector 190 Occ=0.000000D+00 E= 5.060260D+00 MO Center= -5.4D-01, 9.3D-02, -2.8D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.708616 7 N s 68 2.641985 3 N s 10 -1.702337 1 C s 69 1.641137 3 N px 78 1.385949 3 N dxz 84 -1.327244 3 N dxz 12 -1.174616 1 C py 185 -0.829942 7 N px 87 -0.797266 3 N dzz 114 -0.738512 4 C dyy Vector 191 Occ=0.000000D+00 E= 5.075904D+00 MO Center= 3.2D-01, 8.8D-02, 1.6D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.780152 7 N s 68 2.115588 3 N s 97 -1.993729 4 C s 157 1.619720 6 N py 10 -1.521133 1 C s 188 -1.317513 7 N s 186 1.158034 7 N py 225 -1.153111 10 H s 126 1.112294 5 O s 159 1.113106 6 N s Vector 192 Occ=0.000000D+00 E= 5.088952D+00 MO Center= 4.2D-01, 1.7D-01, 2.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.094077 7 N s 159 -1.776638 6 N s 157 -1.575849 6 N py 184 -1.525551 7 N s 155 1.467994 6 N s 186 -1.376452 7 N py 68 -1.066739 3 N s 126 -1.012897 5 O s 97 0.982016 4 C s 165 0.961132 6 N dxz Vector 193 Occ=0.000000D+00 E= 5.113281D+00 MO Center= -5.6D-02, 2.9D-01, 3.7D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.171084 1 C s 184 -2.091528 7 N s 155 -2.005668 6 N s 215 1.988565 9 H s 188 -1.357850 7 N s 65 1.303794 3 N px 159 1.302194 6 N s 97 1.212268 4 C s 69 1.177424 3 N px 84 -1.143556 3 N dxz Vector 194 Occ=0.000000D+00 E= 5.118347D+00 MO Center= -5.8D-01, -9.5D-01, -8.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.576476 3 N s 97 -1.863299 4 C s 12 -1.419475 1 C py 69 1.236617 3 N px 6 -1.081443 1 C s 64 -1.073920 3 N s 24 -1.020850 1 C dxx 99 0.988223 4 C py 36 0.958292 2 O px 87 -0.961483 3 N dzz Vector 195 Occ=0.000000D+00 E= 5.140061D+00 MO Center= 6.3D-01, 2.7D-01, 4.6D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.613284 6 N s 170 -2.096147 6 N dxy 157 1.787421 6 N py 68 -1.704012 3 N s 126 1.588767 5 O s 98 -1.451060 4 C px 14 -1.425369 1 C s 93 -1.394821 4 C s 156 -1.351788 6 N px 101 1.235469 4 C s Vector 196 Occ=0.000000D+00 E= 5.207582D+00 MO Center= -3.4D-01, 2.1D+00, -5.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.492875 5 O pz 121 -1.206735 5 O pz 129 -0.875213 5 O pz 97 0.714067 4 C s 10 0.666989 1 C s 101 0.544276 4 C s 184 -0.530811 7 N s 84 -0.506767 3 N dxz 133 0.504494 5 O pz 171 0.492296 6 N dxz Vector 197 Occ=0.000000D+00 E= 5.233605D+00 MO Center= -2.9D-01, 1.7D-01, -4.5D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.819000 7 N s 83 -2.744186 3 N dxy 99 -2.130508 4 C py 126 1.864836 5 O s 170 -1.685963 6 N dxy 77 1.558748 3 N dxy 12 -1.524551 1 C py 157 1.325998 6 N py 199 -1.319093 7 N dxy 155 -1.228062 6 N s Vector 198 Occ=0.000000D+00 E= 5.276211D+00 MO Center= 8.3D-01, -1.4D-01, 5.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.845828 6 N s 184 -5.856579 7 N s 159 -2.731851 6 N s 186 -2.541595 7 N py 39 2.121857 2 O s 12 2.088714 1 C py 188 1.812230 7 N s 199 1.765184 7 N dxy 190 1.404043 7 N py 11 1.357130 1 C px Vector 199 Occ=0.000000D+00 E= 5.302841D+00 MO Center= 9.3D-01, 1.8D-01, 7.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.448573 6 N s 184 -2.177552 7 N s 99 1.977349 4 C py 186 -1.480468 7 N py 101 1.472546 4 C s 156 -1.320272 6 N px 130 -1.237840 5 O s 170 -1.162891 6 N dxy 188 1.133406 7 N s 14 -1.079274 1 C s Vector 200 Occ=0.000000D+00 E= 5.363962D+00 MO Center= -4.2D-01, -6.8D-01, -5.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.741180 7 N s 188 2.919468 7 N s 159 -2.757547 6 N s 101 2.524783 4 C s 11 -2.379831 1 C px 97 2.333735 4 C s 14 -2.050477 1 C s 185 -1.832059 7 N px 93 -1.692887 4 C s 83 1.567140 3 N dxy Vector 201 Occ=0.000000D+00 E= 5.388863D+00 MO Center= -3.8D-01, 1.1D+00, -4.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.934150 1 C s 188 -1.873487 7 N s 159 1.318115 6 N s 6 -1.306720 1 C s 24 -1.250724 1 C dxx 14 1.123496 1 C s 216 -1.102298 9 H s 68 1.053546 3 N s 85 1.054071 3 N dyy 123 -1.051470 5 O px Vector 202 Occ=0.000000D+00 E= 5.596673D+00 MO Center= 7.9D-01, -4.2D-01, 5.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.978136 7 N s 159 3.486510 6 N s 188 -3.283066 7 N s 155 -3.242467 6 N s 25 2.507395 1 C dxy 97 -2.458950 4 C s 101 -2.353892 4 C s 180 -1.849588 7 N s 14 1.637069 1 C s 225 1.543347 10 H s Vector 203 Occ=0.000000D+00 E= 5.718516D+00 MO Center= 4.7D-02, 6.8D-02, 1.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.455568 6 N s 215 -2.413632 9 H s 72 -2.089322 3 N s 112 1.984607 4 C dxy 225 1.823649 10 H s 184 -1.776413 7 N s 152 -1.686342 6 N px 65 -1.602195 3 N px 68 1.540647 3 N s 10 1.389142 1 C s Vector 204 Occ=0.000000D+00 E= 5.787562D+00 MO Center= 6.0D-02, 4.0D-02, 8.0D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.708333 7 N s 112 -2.060492 4 C dxy 98 1.654625 4 C px 159 -1.626567 6 N s 25 -1.615160 1 C dxy 156 1.463680 6 N px 83 1.417077 3 N dxy 170 1.422731 6 N dxy 94 1.326643 4 C px 225 -1.299646 10 H s Vector 205 Occ=0.000000D+00 E= 5.819202D+00 MO Center= -2.1D-01, -6.7D-01, 1.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.610219 7 N s 25 -1.262160 1 C dxy 12 -1.186160 1 C py 38 1.181790 2 O pz 114 1.147481 4 C dyy 112 -1.119643 4 C dxy 205 -1.025131 8 H s 82 -1.010856 3 N dxx 152 0.910711 6 N px 215 0.899584 9 H s Vector 206 Occ=0.000000D+00 E= 5.947536D+00 MO Center= -4.2D-02, -6.7D-01, 1.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.219226 6 N s 27 -1.915316 1 C dyy 7 1.726548 1 C px 11 1.626335 1 C px 184 -1.600900 7 N s 112 1.585791 4 C dxy 188 -1.449660 7 N s 181 1.323520 7 N px 68 1.289022 3 N s 170 1.289663 6 N dxy Vector 207 Occ=0.000000D+00 E= 5.982493D+00 MO Center= 4.5D-02, 3.6D-01, 2.6D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.972200 3 N s 225 2.956705 10 H s 215 -2.782661 9 H s 155 -2.251441 6 N s 170 -1.890033 6 N dxy 82 1.836516 3 N dxx 156 -1.700667 6 N px 159 1.524916 6 N s 226 1.460534 10 H s 160 -1.406649 6 N px Vector 208 Occ=0.000000D+00 E= 6.207351D+00 MO Center= -4.8D-01, -1.6D+00, -7.8D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -1.881256 2 O py 25 1.806164 1 C dxy 27 1.616412 1 C dyy 155 -1.600839 6 N s 8 -1.475972 1 C py 68 -1.452776 3 N s 33 1.079739 2 O py 7 -1.026474 1 C px 93 1.005786 4 C s 205 -0.965799 8 H s Vector 209 Occ=0.000000D+00 E= 6.595105D+00 MO Center= -3.2D-01, 1.8D+00, -6.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.465482 4 C dyy 95 2.888405 4 C py 124 2.405656 5 O py 93 2.173771 4 C s 112 -1.796429 4 C dxy 143 -1.712407 5 O dyy 126 -1.672979 5 O s 155 -1.564189 6 N s 128 1.481135 5 O py 25 -1.361097 1 C dxy Vector 210 Occ=0.000000D+00 E= 6.843866D+00 MO Center= -4.1D-01, 2.3D+00, -7.2D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.857358 5 O dxz 142 -0.970950 5 O dxz 113 0.492566 4 C dxz 138 0.459641 5 O dyz 49 0.253805 2 O dxz 144 -0.240362 5 O dyz 86 0.206127 3 N dyz 173 -0.165866 6 N dyz 71 0.152358 3 N pz 55 -0.148352 2 O dxz Vector 211 Occ=0.000000D+00 E= 6.889350D+00 MO Center= -7.2D-01, -2.0D+00, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.548663 2 O dxz 55 -0.956862 2 O dxz 25 -0.901516 1 C dxy 51 -0.561233 2 O dyz 12 0.520731 1 C py 48 -0.496943 2 O dxy 52 -0.491485 2 O dzz 70 0.425710 3 N py 188 -0.407331 7 N s 47 0.389775 2 O dxx Vector 212 Occ=0.000000D+00 E= 6.906634D+00 MO Center= -4.1D-01, 2.2D+00, -7.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.268203 4 C dyy 112 -0.951422 4 C dxy 134 -0.928199 5 O dxx 126 -0.919778 5 O s 139 0.890074 5 O dzz 95 0.804435 4 C py 159 0.685170 6 N s 145 -0.630617 5 O dzz 93 0.623706 4 C s 99 0.621320 4 C py Vector 213 Occ=0.000000D+00 E= 7.021687D+00 MO Center= -7.2D-01, -2.0D+00, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.392537 2 O s 49 -1.150947 2 O dxz 51 -1.128118 2 O dyz 42 0.899625 2 O pz 55 0.847483 2 O dxz 205 -0.838803 8 H s 57 0.829739 2 O dyz 25 -0.716536 1 C dxy 27 -0.682608 1 C dyy 52 -0.612340 2 O dzz Vector 214 Occ=0.000000D+00 E= 7.089810D+00 MO Center= -4.2D-01, 2.2D+00, -7.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.911730 5 O dyz 144 -1.428104 5 O dyz 115 -1.029514 4 C dyz 184 0.601895 7 N s 129 0.537628 5 O pz 136 -0.451799 5 O dxz 39 -0.393417 2 O s 25 0.359496 1 C dxy 142 0.338423 5 O dxz 68 -0.318547 3 N s Vector 215 Occ=0.000000D+00 E= 7.139299D+00 MO Center= -7.3D-01, -2.1D+00, -1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.717588 2 O s 48 -1.599743 2 O dxy 27 -1.433785 1 C dyy 54 1.435918 2 O dxy 184 1.275412 7 N s 40 0.947270 2 O px 25 0.881809 1 C dxy 180 -0.791543 7 N s 24 0.752365 1 C dxx 126 0.705347 5 O s Vector 216 Occ=0.000000D+00 E= 7.259375D+00 MO Center= -6.8D-01, -1.5D+00, -1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.838452 2 O s 6 -1.400177 1 C s 126 1.378659 5 O s 25 -1.295038 1 C dxy 205 -1.286421 8 H s 12 1.279247 1 C py 41 1.226809 2 O py 159 -1.146047 6 N s 24 -1.101734 1 C dxx 27 -1.087974 1 C dyy Vector 217 Occ=0.000000D+00 E= 7.305629D+00 MO Center= -4.0D-01, 2.4D+00, -7.0D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.601138 4 C dxy 135 -1.762919 5 O dxy 141 1.674394 5 O dxy 127 -0.988439 5 O px 184 -0.795376 7 N s 111 -0.699901 4 C dxx 64 -0.623795 3 N s 151 0.626184 6 N s 39 -0.590967 2 O s 68 0.585415 3 N s Vector 218 Occ=0.000000D+00 E= 7.343664D+00 MO Center= -4.7D-01, 1.3D+00, -8.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.478575 5 O s 39 -3.293225 2 O s 99 -2.966134 4 C py 114 -2.840004 4 C dyy 128 -2.798087 5 O py 184 2.405253 7 N s 159 -2.081580 6 N s 12 -1.975486 1 C py 111 -1.721070 4 C dxx 93 -1.685871 4 C s Vector 219 Occ=0.000000D+00 E= 7.432790D+00 MO Center= -7.3D-01, -1.9D+00, -1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.021461 2 O s 126 -2.703149 5 O s 41 2.503920 2 O py 12 2.116182 1 C py 27 -1.672410 1 C dyy 14 1.620187 1 C s 101 -1.487783 4 C s 6 -1.454506 1 C s 99 1.403861 4 C py 11 1.287220 1 C px Vector 220 Occ=0.000000D+00 E= 8.783163D+00 MO Center= -1.9D-01, -8.1D-01, -2.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.938617 1 C s 6 5.521951 1 C s 97 3.434298 4 C s 18 -3.080776 1 C dxx 23 -3.084739 1 C dzz 21 -3.050192 1 C dyy 24 -3.009127 1 C dxx 27 -2.986199 1 C dyy 29 -2.885653 1 C dzz 188 -2.000415 7 N s Vector 221 Occ=0.000000D+00 E= 8.870742D+00 MO Center= -1.3D-01, 1.1D+00, -3.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.865377 4 C s 93 5.474551 4 C s 159 -3.733948 6 N s 114 -3.203683 4 C dyy 188 3.158651 7 N s 108 -3.055936 4 C dyy 110 -3.018136 4 C dzz 105 -2.987707 4 C dxx 116 -2.821588 4 C dzz 111 -2.778598 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.272574D+01 MO Center= 1.1D+00, -1.9D-01, 7.3D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.072670 7 N s 155 -5.887906 6 N s 188 -5.098627 7 N s 180 4.939583 7 N s 159 4.484592 6 N s 151 -3.849295 6 N s 14 2.832433 1 C s 101 -2.578765 4 C s 197 -2.510107 7 N dzz 192 -2.496911 7 N dxx Vector 223 Occ=0.000000D+00 E= 1.279988D+01 MO Center= -9.3D-01, 1.3D-01, -3.9D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.338970 3 N s 64 6.494006 3 N s 81 -3.259191 3 N dzz 79 -3.218941 3 N dyy 76 -3.194742 3 N dxx 82 -2.959396 3 N dxx 85 -2.886456 3 N dyy 87 -2.774207 3 N dzz 72 -1.965194 3 N s 60 -1.878120 3 N s Vector 224 Occ=0.000000D+00 E= 1.286807D+01 MO Center= 1.1D+00, 6.3D-02, 7.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.251033 6 N s 155 4.993002 6 N s 180 4.601328 7 N s 184 3.978951 7 N s 166 -2.535751 6 N dyy 168 -2.492388 6 N dzz 163 -2.451799 6 N dxx 172 -2.142918 6 N dyy 195 -2.135302 7 N dyy 169 -2.060313 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.768300D+01 MO Center= -7.0D-01, -1.5D+00, -1.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.065823 2 O s 39 5.976370 2 O s 122 3.097961 5 O s 47 -3.069148 2 O dxx 50 -3.059762 2 O dyy 52 -3.051361 2 O dzz 56 -2.577779 2 O dyy 53 -2.561003 2 O dxx 58 -2.564999 2 O dzz 43 -2.526747 2 O s Vector 226 Occ=0.000000D+00 E= 1.777352D+01 MO Center= -4.6D-01, 1.7D+00, -8.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.709138 5 O s 122 6.839418 5 O s 39 -3.347702 2 O s 137 -3.072780 5 O dyy 134 -3.052932 5 O dxx 139 -3.059153 5 O dzz 35 -2.937044 2 O s 140 -2.712774 5 O dxx 99 -2.691157 4 C py 145 -2.703889 5 O dzz Vector 227 Occ=0.000000D+00 E= 3.575618D+01 MO Center= -1.2D-01, 9.6D-01, -3.1D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.570826 4 C s 93 4.904648 4 C s 159 -4.408292 6 N s 89 -4.319525 4 C s 188 3.761098 7 N s 111 -3.202794 4 C dxx 114 -3.172105 4 C dyy 116 -3.171218 4 C dzz 10 -3.119223 1 C s 110 -2.724629 4 C dzz Vector 228 Occ=0.000000D+00 E= 3.581442D+01 MO Center= -1.8D-01, -7.3D-01, -2.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.069891 1 C s 6 4.996515 1 C s 97 5.020034 4 C s 2 -4.328533 1 C s 29 -3.198036 1 C dzz 27 -3.096904 1 C dyy 24 -2.990234 1 C dxx 23 -2.729384 1 C dzz 18 -2.622164 1 C dxx 21 -2.604600 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.022537D+01 MO Center= 8.0D-01, -3.0D-01, 5.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.928448 7 N s 180 4.203248 7 N s 176 -3.500621 7 N s 188 -3.500665 7 N s 155 3.058509 6 N s 68 2.801135 3 N s 151 2.764294 6 N s 147 -2.188168 6 N s 201 -2.175887 7 N dyy 203 -2.120740 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.113499D+01 MO Center= 3.9D-01, -5.3D-02, 3.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.646579 7 N s 155 -5.631486 6 N s 68 -5.390305 3 N s 188 -5.115815 7 N s 159 4.105802 6 N s 180 2.945428 7 N s 64 -2.810467 3 N s 101 -2.796699 4 C s 176 -2.725892 7 N s 60 2.624188 3 N s Vector 231 Occ=0.000000D+00 E= 5.127305D+01 MO Center= 8.9D-03, 3.6D-01, 2.7D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -6.011589 6 N s 68 5.688848 3 N s 159 4.415368 6 N s 64 3.597415 3 N s 60 -3.287735 3 N s 151 -3.248114 6 N s 147 3.075971 6 N s 188 -2.540287 7 N s 72 -2.487814 3 N s 82 -2.412262 3 N dxx Vector 232 Occ=0.000000D+00 E= 6.706059D+01 MO Center= -5.2D-01, 8.6D-01, -1.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.021950 5 O s 122 4.165352 5 O s 118 -3.535467 5 O s 39 3.321723 2 O s 35 3.098416 2 O s 31 -2.519725 2 O s 117 2.212707 5 O s 140 -2.083833 5 O dxx 145 -2.081687 5 O dzz 143 -2.020636 5 O dyy Vector 233 Occ=0.000000D+00 E= 6.740417D+01 MO Center= -6.4D-01, -6.7D-01, -1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.953215 2 O s 126 -5.333671 5 O s 35 4.193311 2 O s 31 -3.563389 2 O s 122 -2.826259 5 O s 184 -2.829884 7 N s 118 2.532307 5 O s 43 -2.393568 2 O s 30 2.218858 2 O s 99 2.188981 4 C py center of mass -------------- x = -0.11414509 y = 0.08650103 z = -0.04448638 moments of inertia (a.u.) ------------------ 804.254709616196 -44.896278089568 -19.532645074815 -44.896278089568 240.199914694070 -3.433458787646 -19.532645074815 -3.433458787646 1036.183164184798 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.277559 3.043741 3.043741 -6.365041 1 0 1 0 -1.141860 -2.081200 -2.081200 3.020540 1 0 0 1 0.397773 1.114247 1.114247 -1.830721 2 2 0 0 -25.329792 -79.279047 -79.279047 133.228301 2 1 1 0 4.766451 -11.878463 -11.878463 28.523376 2 1 0 1 -0.168114 -5.351751 -5.351751 10.535388 2 0 2 0 -34.676000 -225.239740 -225.239740 415.803480 2 0 1 1 -2.955795 -0.678103 -0.678103 -1.599589 2 0 0 2 -29.065497 -16.090393 -16.090393 3.115289 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.369167 -1.899525 -0.041448 -0.002229 -0.005051 0.003277 2 O -1.413823 -4.189725 -0.291929 0.004693 0.000845 -0.000296 3 N -1.833052 0.243587 -0.088797 0.000176 0.001080 0.003718 4 C -0.222024 2.339870 -0.064254 -0.001115 0.001296 -0.004896 5 O -0.764894 4.552312 -0.132795 -0.000285 0.000180 0.002296 6 N 2.093072 1.193996 0.171248 0.000619 -0.000282 0.000333 7 N 1.997406 -1.409257 0.111728 0.000337 0.001177 -0.001730 8 H -1.288557 -5.133165 1.252300 -0.002815 0.001111 -0.000838 9 H -3.669892 0.331963 -0.563656 0.000269 0.000141 -0.001653 10 H 3.768297 2.080686 0.153386 0.000350 -0.000498 -0.000210 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 13.76 | ---------------------------------------- | WALL | 0.01 | 13.77 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 9 -392.70249838 -8.0D-04 0.00243 0.00069 0.05299 0.20956 1010.6 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33863 -0.00243 2 Stretch 1 3 1.37363 0.00145 3 Stretch 1 7 1.28149 0.00047 4 Stretch 2 8 0.95990 -0.00149 5 Stretch 3 4 1.39911 0.00014 6 Stretch 3 9 1.00506 0.00016 7 Stretch 4 5 1.20605 0.00017 8 Stretch 4 6 1.37262 0.00133 9 Stretch 6 7 1.37887 0.00015 10 Stretch 6 10 1.00305 0.00008 11 Bend 1 2 8 110.98108 0.00079 12 Bend 1 3 4 108.10738 0.00038 13 Bend 1 3 9 126.04219 -0.00008 14 Bend 1 7 6 103.86203 0.00047 15 Bend 2 1 3 120.84835 0.00033 16 Bend 2 1 7 126.37883 0.00028 17 Bend 3 1 7 112.65140 -0.00065 18 Bend 3 4 5 128.62756 0.00011 19 Bend 3 4 6 101.21126 -0.00037 20 Bend 4 3 9 123.69166 -0.00041 21 Bend 4 6 7 113.98559 0.00016 22 Bend 4 6 10 125.54203 0.00020 23 Bend 5 4 6 130.10326 0.00023 24 Bend 7 6 10 119.97236 -0.00036 25 Torsion 1 3 4 5 178.64196 0.00047 26 Torsion 1 3 4 6 -3.93154 -0.00007 27 Torsion 1 7 6 4 -2.87748 -0.00013 28 Torsion 1 7 6 10 -175.20867 -0.00016 29 Torsion 2 1 3 4 -173.64849 0.00064 30 Torsion 2 1 3 9 -9.96353 0.00020 31 Torsion 2 1 7 6 176.06474 -0.00058 32 Torsion 3 1 2 8 -111.99894 0.00081 33 Torsion 3 1 7 6 0.07393 0.00009 34 Torsion 3 4 6 7 4.25616 0.00013 35 Torsion 3 4 6 10 176.08854 0.00011 36 Torsion 4 3 1 7 2.59213 0.00002 37 Torsion 5 4 3 9 14.48488 0.00083 38 Torsion 5 4 6 7 -178.37234 -0.00042 39 Torsion 5 4 6 10 -6.53996 -0.00044 40 Torsion 6 4 3 9 -168.08862 0.00029 41 Torsion 7 1 2 8 72.31124 0.00156 42 Torsion 7 1 3 9 166.27709 -0.00042 Restricting large step in mode 1 eval= 2.5D-07 step=-5.3D+03 new=-3.0D-01 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 1011.9 Time prior to 1st pass: 1011.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7015281547 -6.95D+02 4.25D-04 9.82D-03 1018.6 d= 0,ls=0.0,diis 2 -392.7028892477 -1.36D-03 9.24D-05 2.81D-04 1025.4 d= 0,ls=0.0,diis 3 -392.7029458093 -5.66D-05 2.60D-05 8.29D-05 1032.3 d= 0,ls=0.0,diis 4 -392.7029533303 -7.52D-06 1.37D-05 1.19D-05 1038.9 d= 0,ls=0.0,diis 5 -392.7029548601 -1.53D-06 3.06D-06 5.85D-07 1045.6 d= 0,ls=0.0,diis 6 -392.7029549282 -6.82D-08 1.69D-06 2.32D-07 1052.5 Total DFT energy = -392.702954928246 One electron energy = -1133.823847948427 Coulomb energy = 488.598023692526 Exchange-Corr. energy = -49.821653059565 Nuclear repulsion energy = 302.344522387219 Numeric. integr. density = 51.999997132924 Total iterative time = 40.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.969694D+01 MO Center= -7.7D-01, -2.2D+00, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553973 2 O s 31 0.464430 2 O s 39 0.025124 2 O s Vector 2 Occ=2.000000D+00 E=-1.960363D+01 MO Center= -3.9D-01, 2.4D+00, -7.4D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553964 5 O s 118 0.464547 5 O s 126 0.028904 5 O s Vector 3 Occ=2.000000D+00 E=-1.482573D+01 MO Center= 1.1D+00, 6.3D-01, 9.5D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560355 6 N s 147 0.458806 6 N s 155 0.038751 6 N s Vector 4 Occ=2.000000D+00 E=-1.481850D+01 MO Center= -9.7D-01, 1.4D-01, -5.7D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560346 3 N s 60 0.458808 3 N s 68 0.036774 3 N s Vector 5 Occ=2.000000D+00 E=-1.479731D+01 MO Center= 1.0D+00, -7.5D-01, 6.6D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560357 7 N s 176 0.458787 7 N s 184 0.041751 7 N s 188 -0.029734 7 N s Vector 6 Occ=2.000000D+00 E=-1.069180D+01 MO Center= -2.1D-01, -1.0D+00, -1.6D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566423 1 C s 2 0.453204 1 C s 10 0.067907 1 C s 6 0.027930 1 C s Vector 7 Occ=2.000000D+00 E=-1.069127D+01 MO Center= -1.2D-01, 1.2D+00, -4.3D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566441 4 C s 89 0.453244 4 C s 97 0.067571 4 C s 93 0.026941 4 C s Vector 8 Occ=2.000000D+00 E=-1.255179D+00 MO Center= -3.4D-01, -1.2D+00, -9.2D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.382135 2 O s 39 0.237342 2 O s 6 0.211256 1 C s 64 0.163467 3 N s 180 0.158540 7 N s 151 0.147211 6 N s 31 -0.130899 2 O s 93 0.105552 4 C s 10 0.093712 1 C s 2 -0.088253 1 C s Vector 9 Occ=2.000000D+00 E=-1.208652D+00 MO Center= -1.3D-01, -4.6D-02, -6.6D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.301757 2 O s 151 -0.224138 6 N s 39 0.219648 2 O s 122 -0.216157 5 O s 93 -0.201112 4 C s 126 -0.163055 5 O s 64 -0.147459 3 N s 180 -0.126176 7 N s 31 -0.103468 2 O s 89 0.085527 4 C s Vector 10 Occ=2.000000D+00 E=-1.148685D+00 MO Center= -3.9D-02, 1.2D+00, -2.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.398775 5 O s 126 0.266467 5 O s 180 -0.200516 7 N s 151 -0.161437 6 N s 118 -0.137344 5 O s 35 0.123707 2 O s 93 0.121171 4 C s 95 0.111377 4 C py 91 0.094703 4 C py 124 -0.089918 5 O py Vector 11 Occ=2.000000D+00 E=-1.045951D+00 MO Center= -3.2D-01, 1.3D-01, -3.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.424983 3 N s 151 -0.227355 6 N s 68 0.179412 3 N s 180 -0.170780 7 N s 60 -0.145686 3 N s 155 -0.120851 6 N s 59 -0.093826 3 N s 184 -0.089180 7 N s 122 -0.080765 5 O s 147 0.080163 6 N s Vector 12 Occ=2.000000D+00 E=-9.422728D-01 MO Center= 5.7D-01, 6.4D-03, 3.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.303462 6 N s 180 -0.293841 7 N s 6 -0.219882 1 C s 155 0.147795 6 N s 122 -0.138785 5 O s 93 0.136243 4 C s 184 -0.123656 7 N s 35 0.104625 2 O s 147 -0.102287 6 N s 181 0.099746 7 N px Vector 13 Occ=2.000000D+00 E=-7.700624D-01 MO Center= -5.6D-02, -1.2D-01, -1.3D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.236782 4 C s 152 -0.166414 6 N px 37 -0.138384 2 O py 66 0.138309 3 N py 225 -0.133704 10 H s 65 0.121703 3 N px 151 -0.115515 6 N s 7 0.114818 1 C px 148 -0.114555 6 N px 155 -0.106520 6 N s Vector 14 Occ=2.000000D+00 E=-7.554525D-01 MO Center= -2.8D-01, -4.8D-01, -1.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.261014 1 C s 180 -0.177374 7 N s 37 0.165334 2 O py 65 0.127454 3 N px 153 0.127037 6 N py 94 0.121368 4 C px 64 -0.119841 3 N s 68 -0.116290 3 N s 93 0.114254 4 C s 215 -0.114758 9 H s Vector 15 Occ=2.000000D+00 E=-6.724249D-01 MO Center= -4.9D-01, -5.1D-01, -3.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.202981 1 C py 66 -0.202000 3 N py 93 -0.164040 4 C s 4 0.133221 1 C py 62 -0.133368 3 N py 126 0.123596 5 O s 37 -0.121491 2 O py 122 0.118239 5 O s 65 0.112317 3 N px 70 -0.107482 3 N py Vector 16 Occ=2.000000D+00 E=-6.367142D-01 MO Center= 1.4D-01, -5.9D-01, 2.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.197767 6 N py 38 0.157958 2 O pz 182 -0.155378 7 N py 149 0.130147 6 N py 39 -0.129349 2 O s 205 0.123499 8 H s 37 -0.113128 2 O py 181 -0.113410 7 N px 7 0.107954 1 C px 34 0.107878 2 O pz Vector 17 Occ=2.000000D+00 E=-5.987318D-01 MO Center= -1.3D-01, 2.6D-01, -2.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.181012 4 C px 152 -0.177023 6 N px 65 -0.161992 3 N px 215 0.155972 9 H s 90 0.120500 4 C px 67 -0.118824 3 N pz 148 -0.118054 6 N px 156 -0.108846 6 N px 61 -0.108024 3 N px 225 -0.106131 10 H s Vector 18 Occ=2.000000D+00 E=-5.863218D-01 MO Center= 1.9D-01, 5.6D-02, -7.5D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.168552 6 N px 225 0.150885 10 H s 65 0.145753 3 N px 96 -0.122867 4 C pz 37 -0.116952 2 O py 9 -0.114067 1 C pz 148 0.113127 6 N px 154 -0.112789 6 N pz 183 -0.111010 7 N pz 69 0.107664 3 N px Vector 19 Occ=2.000000D+00 E=-5.343960D-01 MO Center= -3.4D-01, -8.6D-01, -1.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.255382 2 O pz 39 -0.204358 2 O s 42 0.194282 2 O pz 34 0.173746 2 O pz 96 -0.153553 4 C pz 35 -0.143033 2 O s 154 -0.131385 6 N pz 37 0.124879 2 O py 125 -0.113540 5 O pz 158 -0.106686 6 N pz Vector 20 Occ=2.000000D+00 E=-5.294896D-01 MO Center= -4.2D-01, 2.0D+00, -7.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 0.308134 5 O py 126 0.308170 5 O s 122 0.244244 5 O s 120 0.218024 5 O py 95 -0.207271 4 C py 128 0.198785 5 O py 93 -0.179766 4 C s 91 -0.135490 4 C py 36 0.112129 2 O px 130 0.096928 5 O s Vector 21 Occ=2.000000D+00 E=-4.634360D-01 MO Center= -5.3D-01, -1.3D+00, -7.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.349497 2 O px 40 0.310376 2 O px 32 0.235623 2 O px 125 0.110563 5 O pz 39 -0.097894 2 O s 37 -0.096945 2 O py 9 -0.094250 1 C pz 129 0.093228 5 O pz 41 -0.091180 2 O py 97 0.091447 4 C s Vector 22 Occ=2.000000D+00 E=-4.370083D-01 MO Center= 1.6D-01, 2.9D-01, -4.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.228309 5 O pz 183 -0.202713 7 N pz 129 0.193771 5 O pz 187 -0.164464 7 N pz 121 0.152822 5 O pz 96 0.143139 4 C pz 154 -0.139413 6 N pz 179 -0.130944 7 N pz 36 -0.119525 2 O px 38 0.118947 2 O pz Vector 23 Occ=2.000000D+00 E=-4.255268D-01 MO Center= 7.2D-01, -1.8D-01, 4.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.258039 7 N px 180 0.232535 7 N s 184 0.218320 7 N s 185 0.212143 7 N px 177 0.181586 7 N px 123 0.153941 5 O px 182 -0.148179 7 N py 6 -0.135423 1 C s 127 0.131199 5 O px 151 -0.119041 6 N s Vector 24 Occ=2.000000D+00 E=-4.002563D-01 MO Center= -2.9D-01, 1.2D-01, 1.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.315189 3 N pz 71 0.283584 3 N pz 154 -0.218968 6 N pz 63 0.203432 3 N pz 158 -0.198427 6 N pz 150 -0.140450 6 N pz 9 0.110479 1 C pz 38 -0.099522 2 O pz 125 -0.096412 5 O pz 69 -0.088588 3 N px Vector 25 Occ=2.000000D+00 E=-3.557009D-01 MO Center= -1.3D-01, 1.5D+00, -4.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.357506 5 O px 127 0.325056 5 O px 119 0.242527 5 O px 184 -0.162830 7 N s 159 -0.154331 6 N s 112 0.141255 4 C dxy 66 0.135167 3 N py 182 0.104614 7 N py 181 -0.101698 7 N px 152 0.095783 6 N px Vector 26 Occ=2.000000D+00 E=-2.965561D-01 MO Center= 2.9D-01, 4.0D-01, 2.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 -0.242382 6 N pz 154 -0.234486 6 N pz 125 0.227686 5 O pz 183 0.216415 7 N pz 129 0.210368 5 O pz 187 0.210312 7 N pz 9 0.178115 1 C pz 13 0.165983 1 C pz 121 0.152901 5 O pz 150 -0.153053 6 N pz Vector 27 Occ=0.000000D+00 E=-1.626462D-02 MO Center= -1.1D+00, -2.4D+00, 9.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 -1.623688 8 H s 188 1.554236 7 N s 101 1.394218 4 C s 16 -1.257894 1 C py 14 -1.148786 1 C s 72 0.916535 3 N s 217 -0.848740 9 H s 103 -0.489787 4 C py 159 -0.356795 6 N s 161 0.307944 6 N py Vector 28 Occ=0.000000D+00 E= 5.650844D-03 MO Center= 4.1D-01, 1.6D-01, -4.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.630339 10 H s 217 1.301597 9 H s 207 -1.233186 8 H s 188 -1.046969 7 N s 160 -0.778074 6 N px 16 -0.643255 1 C py 72 -0.627587 3 N s 226 0.561963 10 H s 161 -0.556452 6 N py 73 0.479409 3 N px Vector 29 Occ=0.000000D+00 E= 1.193501D-02 MO Center= -6.9D-02, 3.8D-01, -1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.278126 9 H s 227 -2.041830 10 H s 188 1.736251 7 N s 73 1.510484 3 N px 14 -1.428315 1 C s 160 1.430471 6 N px 159 -1.028992 6 N s 101 0.856066 4 C s 216 0.765182 9 H s 226 -0.710879 10 H s Vector 30 Occ=0.000000D+00 E= 4.011631D-02 MO Center= -2.6D-01, -6.2D-01, 3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.657573 1 C s 16 2.529236 1 C py 72 -1.932412 3 N s 17 1.419097 1 C pz 97 1.256846 4 C s 159 1.094412 6 N s 103 0.975336 4 C py 104 0.858176 4 C pz 73 -0.813398 3 N px 190 -0.808923 7 N py Vector 31 Occ=0.000000D+00 E= 4.866106D-02 MO Center= 1.0D-01, -5.3D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.751334 1 C s 101 4.756759 4 C s 188 -2.935397 7 N s 72 -2.770901 3 N s 159 -1.835605 6 N s 10 1.815194 1 C s 207 -1.376569 8 H s 227 -1.345626 10 H s 15 1.321967 1 C px 97 1.312707 4 C s Vector 32 Occ=0.000000D+00 E= 5.530410D-02 MO Center= -1.9D-02, 8.6D-02, -3.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 1.525677 5 O s 16 -1.326187 1 C py 14 -1.265075 1 C s 103 -1.192358 4 C py 101 -1.116709 4 C s 15 -0.850016 1 C px 206 -0.805940 8 H s 227 0.806151 10 H s 97 -0.793611 4 C s 188 0.780014 7 N s Vector 33 Occ=0.000000D+00 E= 6.110084D-02 MO Center= 2.7D-01, -4.5D-01, 2.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.001586 1 C px 188 -3.926084 7 N s 72 2.517295 3 N s 16 -1.932103 1 C py 217 1.738909 9 H s 101 -1.695757 4 C s 159 1.589681 6 N s 102 -1.546869 4 C px 130 1.277968 5 O s 74 -1.254059 3 N py Vector 34 Occ=0.000000D+00 E= 6.367859D-02 MO Center= -8.9D-01, 2.6D-01, -3.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.674323 3 N s 103 2.886866 4 C py 15 2.691607 1 C px 14 -2.517919 1 C s 101 -2.100448 4 C s 130 -2.043285 5 O s 207 1.765930 8 H s 159 1.571062 6 N s 43 1.498599 2 O s 102 -1.271563 4 C px Vector 35 Occ=0.000000D+00 E= 7.780138D-02 MO Center= -2.5D-01, 1.6D-01, 5.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.675775 4 C s 16 -3.383559 1 C py 14 -3.315698 1 C s 188 2.181715 7 N s 72 2.110978 3 N s 159 -2.034462 6 N s 104 1.880282 4 C pz 17 -1.597233 1 C pz 190 1.166713 7 N py 206 -0.809734 8 H s Vector 36 Occ=0.000000D+00 E= 8.653194D-02 MO Center= -1.2D-01, 8.4D-01, -1.9D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.643597 1 C py 72 -1.899081 3 N s 43 1.888500 2 O s 101 -1.635148 4 C s 207 1.504166 8 H s 104 -1.380426 4 C pz 102 -1.322346 4 C px 130 1.176681 5 O s 14 -1.015907 1 C s 159 1.016642 6 N s Vector 37 Occ=0.000000D+00 E= 9.865300D-02 MO Center= -2.2D-01, -1.4D-01, 5.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -7.732392 4 C s 14 7.595099 1 C s 188 -5.559378 7 N s 159 5.067639 6 N s 72 4.890769 3 N s 103 4.429206 4 C py 207 -2.876894 8 H s 160 -2.433936 6 N px 102 2.198280 4 C px 161 -2.102990 6 N py Vector 38 Occ=0.000000D+00 E= 1.068403D-01 MO Center= -2.5D-01, 8.3D-01, 2.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.161334 6 N s 102 -7.008711 4 C px 14 6.569717 1 C s 101 -5.544050 4 C s 72 -4.657438 3 N s 217 -3.663497 9 H s 227 3.058467 10 H s 15 -3.021522 1 C px 43 -1.970952 2 O s 103 1.672082 4 C py Vector 39 Occ=0.000000D+00 E= 1.194109D-01 MO Center= 1.7D-01, -4.9D-01, 1.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -19.922439 4 C s 14 18.366706 1 C s 188 -16.020834 7 N s 159 13.222792 6 N s 16 11.047157 1 C py 103 8.035301 4 C py 190 -4.020134 7 N py 161 -3.939927 6 N py 43 2.998685 2 O s 207 2.922268 8 H s Vector 40 Occ=0.000000D+00 E= 1.339374D-01 MO Center= -3.1D-01, 8.5D-04, -9.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.598624 4 C s 14 -4.790509 1 C s 16 -3.294337 1 C py 73 -3.247948 3 N px 103 -2.441203 4 C py 10 1.816902 1 C s 160 -1.712543 6 N px 217 -1.398329 9 H s 216 -1.157596 9 H s 226 1.023083 10 H s Vector 41 Occ=0.000000D+00 E= 1.430500D-01 MO Center= -2.2D+00, 2.2D-01, -3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.039639 1 C s 159 6.580039 6 N s 101 -5.233483 4 C s 73 -5.174425 3 N px 16 4.982501 1 C py 217 -4.331045 9 H s 188 -4.150137 7 N s 10 2.821511 1 C s 103 2.797581 4 C py 72 -2.361465 3 N s Vector 42 Occ=0.000000D+00 E= 1.453719D-01 MO Center= 1.2D+00, 6.1D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.810566 1 C s 101 -9.414196 4 C s 161 4.746515 6 N py 160 4.215966 6 N px 188 4.199312 7 N s 159 -4.164832 6 N s 16 3.239807 1 C py 103 3.006562 4 C py 227 -2.792786 10 H s 73 2.428998 3 N px Vector 43 Occ=0.000000D+00 E= 1.539640D-01 MO Center= 1.5D+00, 3.3D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.135511 4 C s 188 -5.459408 7 N s 159 4.047827 6 N s 160 3.992419 6 N px 14 -3.204565 1 C s 227 -3.176359 10 H s 73 2.864280 3 N px 190 -2.639966 7 N py 16 -2.544757 1 C py 97 2.042923 4 C s Vector 44 Occ=0.000000D+00 E= 1.649074D-01 MO Center= -7.7D-02, -8.8D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.323796 6 N s 188 -6.899522 7 N s 16 5.835706 1 C py 101 -4.911392 4 C s 190 -3.883179 7 N py 161 -3.127710 6 N py 103 2.743019 4 C py 206 2.407296 8 H s 160 2.254069 6 N px 10 -2.028149 1 C s Vector 45 Occ=0.000000D+00 E= 1.862563D-01 MO Center= 8.6D-02, -8.4D-01, 5.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -4.634578 4 C s 10 4.220641 1 C s 14 3.522553 1 C s 74 2.849143 3 N py 188 2.445903 7 N s 102 2.240986 4 C px 97 -2.006042 4 C s 190 1.986115 7 N py 159 -1.440705 6 N s 103 1.247557 4 C py Vector 46 Occ=0.000000D+00 E= 1.927640D-01 MO Center= 6.0D-01, -4.3D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.821161 4 C s 188 4.013076 7 N s 189 -3.125467 7 N px 159 -2.951189 6 N s 15 2.450839 1 C px 160 2.363505 6 N px 190 2.264164 7 N py 73 -1.924256 3 N px 14 1.663744 1 C s 72 -1.423633 3 N s Vector 47 Occ=0.000000D+00 E= 2.018366D-01 MO Center= 7.3D-01, -4.3D-01, -5.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.930466 6 N s 162 -2.680380 6 N pz 191 2.299081 7 N pz 43 -2.146267 2 O s 46 -1.314175 2 O pz 189 -0.988094 7 N px 104 0.982869 4 C pz 14 -0.915956 1 C s 190 -0.904997 7 N py 161 -0.897004 6 N py Vector 48 Occ=0.000000D+00 E= 2.099815D-01 MO Center= -2.7D-01, -1.5D-01, 3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.489754 4 C s 72 -11.538277 3 N s 159 -7.194841 6 N s 97 4.524901 4 C s 10 3.310152 1 C s 16 -3.294483 1 C py 103 -3.264281 4 C py 43 -2.280225 2 O s 216 2.067999 9 H s 207 -1.755445 8 H s Vector 49 Occ=0.000000D+00 E= 2.272924D-01 MO Center= -2.9D-01, -3.7D-01, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.703648 1 C py 17 -2.880518 1 C pz 14 2.282309 1 C s 206 2.105268 8 H s 188 -1.969971 7 N s 10 1.933839 1 C s 75 1.926660 3 N pz 191 1.886248 7 N pz 73 -1.833373 3 N px 97 1.753547 4 C s Vector 50 Occ=0.000000D+00 E= 2.326001D-01 MO Center= -1.8D-01, -5.3D-01, 1.1D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.809880 1 C s 74 5.278720 3 N py 16 4.511146 1 C py 101 -3.929426 4 C s 190 -3.599947 7 N py 15 -3.463905 1 C px 72 -3.480914 3 N s 160 3.074349 6 N px 10 2.500519 1 C s 102 1.701205 4 C px Vector 51 Occ=0.000000D+00 E= 2.398220D-01 MO Center= -1.8D-01, -2.0D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.325515 6 N s 72 -6.359629 3 N s 102 -3.348383 4 C px 161 2.938574 6 N py 226 -2.837799 10 H s 101 -2.793052 4 C s 16 2.499319 1 C py 190 -1.936989 7 N py 17 -1.841487 1 C pz 73 -1.814586 3 N px Vector 52 Occ=0.000000D+00 E= 2.460966D-01 MO Center= -2.3D-01, -1.2D+00, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -9.021632 6 N s 14 8.261125 1 C s 16 5.408292 1 C py 161 5.145378 6 N py 10 4.398206 1 C s 188 4.264192 7 N s 15 3.891901 1 C px 97 3.378146 4 C s 73 -3.305235 3 N px 101 -3.127244 4 C s Vector 53 Occ=0.000000D+00 E= 2.670046D-01 MO Center= -7.5D-02, 2.3D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.349404 6 N s 188 -6.698145 7 N s 73 -5.978859 3 N px 216 -5.451709 9 H s 226 -4.779844 10 H s 97 4.119410 4 C s 10 3.526807 1 C s 160 3.450849 6 N px 14 3.412605 1 C s 217 -1.823073 9 H s Vector 54 Occ=0.000000D+00 E= 2.690253D-01 MO Center= 8.4D-02, -4.9D-01, -3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.974383 6 N s 188 -9.209219 7 N s 190 -7.450305 7 N py 16 4.661303 1 C py 161 -4.672402 6 N py 45 -2.358225 2 O py 15 -2.183922 1 C px 189 -2.190913 7 N px 101 -2.176734 4 C s 97 2.149253 4 C s Vector 55 Occ=0.000000D+00 E= 2.775151D-01 MO Center= -5.5D-01, -5.9D-01, -3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.553782 6 N s 206 5.305124 8 H s 72 -4.831450 3 N s 16 4.408839 1 C py 43 -3.928673 2 O s 46 -3.795437 2 O pz 190 -2.782553 7 N py 101 -2.672078 4 C s 102 -2.394330 4 C px 74 -1.978696 3 N py Vector 56 Occ=0.000000D+00 E= 2.883819D-01 MO Center= 6.1D-03, 7.0D-01, -2.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -22.388756 7 N s 159 22.143631 6 N s 14 13.424104 1 C s 101 -12.996121 4 C s 190 -7.821215 7 N py 72 -6.227898 3 N s 16 5.928966 1 C py 161 -5.001844 6 N py 10 3.606374 1 C s 74 3.290257 3 N py Vector 57 Occ=0.000000D+00 E= 3.012631D-01 MO Center= 1.5D-02, -3.5D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.787488 7 N s 159 -9.332957 6 N s 161 8.839239 6 N py 72 -8.426332 3 N s 190 6.165996 7 N py 102 -4.698955 4 C px 216 4.650766 9 H s 43 4.458909 2 O s 73 4.089875 3 N px 206 -3.206965 8 H s Vector 58 Occ=0.000000D+00 E= 3.018521D-01 MO Center= -2.1D-01, -3.4D-01, -7.5D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.252939 3 N s 101 -5.762499 4 C s 188 5.644213 7 N s 161 4.775934 6 N py 190 4.505975 7 N py 43 -3.266582 2 O s 14 2.994283 1 C s 130 -2.954063 5 O s 16 -2.787846 1 C py 97 -2.722319 4 C s Vector 59 Occ=0.000000D+00 E= 3.214061D-01 MO Center= -3.3D-01, 1.5D+00, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.129982 7 N s 159 -5.447811 6 N s 43 3.798523 2 O s 72 -3.633507 3 N s 104 3.273454 4 C pz 17 -2.602636 1 C pz 206 -2.586274 8 H s 190 2.538219 7 N py 46 2.514662 2 O pz 133 -2.390345 5 O pz Vector 60 Occ=0.000000D+00 E= 3.291249D-01 MO Center= 2.7D-01, 3.9D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.831924 3 N s 73 7.037735 3 N px 160 6.206442 6 N px 188 -5.528289 7 N s 101 5.044403 4 C s 226 -4.413331 10 H s 14 -3.970308 1 C s 216 3.829984 9 H s 161 3.550239 6 N py 155 3.463998 6 N s Vector 61 Occ=0.000000D+00 E= 3.392870D-01 MO Center= -6.5D-02, 1.3D+00, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 25.775547 6 N s 188 -21.603084 7 N s 190 -7.522717 7 N py 161 -7.240653 6 N py 14 5.333400 1 C s 101 -5.198819 4 C s 102 -3.982586 4 C px 97 -3.062657 4 C s 103 2.958520 4 C py 160 2.898768 6 N px Vector 62 Occ=0.000000D+00 E= 3.446175D-01 MO Center= -3.3D-02, 2.0D+00, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 31.019603 6 N s 188 -29.565909 7 N s 101 -26.964195 4 C s 14 26.362920 1 C s 103 13.083751 4 C py 16 12.021645 1 C py 190 -7.700378 7 N py 161 -6.894220 6 N py 97 -6.839468 4 C s 132 -4.166270 5 O py Vector 63 Occ=0.000000D+00 E= 3.544443D-01 MO Center= 2.7D-01, 2.1D-01, -1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.154409 7 N s 101 14.742199 4 C s 159 -14.537479 6 N s 14 -11.168533 1 C s 16 -10.424977 1 C py 190 7.870747 7 N py 160 -7.327633 6 N px 130 -6.011327 5 O s 103 -5.454731 4 C py 226 4.339623 10 H s Vector 64 Occ=0.000000D+00 E= 3.746197D-01 MO Center= -5.6D-01, -1.1D+00, -4.9D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.739674 2 O s 101 -8.221550 4 C s 188 -6.419697 7 N s 97 -5.144254 4 C s 10 -5.059504 1 C s 16 4.457195 1 C py 72 4.145354 3 N s 102 3.213824 4 C px 206 -3.136458 8 H s 15 2.785555 1 C px Vector 65 Occ=0.000000D+00 E= 3.842562D-01 MO Center= 3.6D-01, 2.5D-01, 6.3D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.723708 6 N s 160 -9.416702 6 N px 188 -9.185035 7 N s 72 -8.461512 3 N s 43 6.056276 2 O s 226 5.402572 10 H s 73 -5.005690 3 N px 10 4.918978 1 C s 161 -3.693815 6 N py 97 -3.366974 4 C s Vector 66 Occ=0.000000D+00 E= 4.020892D-01 MO Center= -5.1D-01, 1.1D+00, -5.4D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.458006 5 O s 43 -7.359375 2 O s 188 -7.036167 7 N s 74 -6.138740 3 N py 161 -4.567476 6 N py 97 -4.255792 4 C s 132 -3.984173 5 O py 159 2.942395 6 N s 190 -2.522329 7 N py 45 -2.172621 2 O py Vector 67 Occ=0.000000D+00 E= 4.658018D-01 MO Center= -4.2D-01, 1.6D-02, -1.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 -4.933427 9 H s 159 4.644208 6 N s 101 -4.107222 4 C s 130 4.029029 5 O s 188 -3.813369 7 N s 99 -3.130954 4 C py 73 -3.111513 3 N px 68 -3.089671 3 N s 12 2.982230 1 C py 69 -2.741207 3 N px Vector 68 Occ=0.000000D+00 E= 5.049545D-01 MO Center= 1.2D-02, 2.7D-01, 2.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.457405 6 N s 188 -16.560251 7 N s 10 12.108503 1 C s 97 -9.855616 4 C s 101 -8.072146 4 C s 14 7.667950 1 C s 190 -6.701720 7 N py 130 4.883953 5 O s 161 -4.820885 6 N py 226 -4.508401 10 H s Vector 69 Occ=0.000000D+00 E= 5.150813D-01 MO Center= -4.6D-01, -1.9D+00, 4.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.307888 1 C s 159 6.006155 6 N s 188 -3.663600 7 N s 14 3.561244 1 C s 206 -3.514502 8 H s 43 -2.607292 2 O s 73 -2.503672 3 N px 45 -2.433462 2 O py 216 -1.885484 9 H s 101 -1.766115 4 C s Vector 70 Occ=0.000000D+00 E= 5.329222D-01 MO Center= -2.0D-02, -1.1D-01, -5.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.800497 4 C s 10 10.854724 1 C s 159 -5.499618 6 N s 72 -5.116082 3 N s 101 4.842152 4 C s 93 -3.826805 4 C s 14 3.528127 1 C s 184 -3.121692 7 N s 11 2.989002 1 C px 6 -2.398928 1 C s Vector 71 Occ=0.000000D+00 E= 5.494325D-01 MO Center= -5.3D-02, -3.1D-01, -1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.337183 1 C s 72 -6.566646 3 N s 97 6.053325 4 C s 101 4.961916 4 C s 159 -3.515121 6 N s 6 -3.332793 1 C s 216 2.992654 9 H s 68 -2.957591 3 N s 43 -2.890307 2 O s 11 -2.359941 1 C px Vector 72 Occ=0.000000D+00 E= 5.766007D-01 MO Center= -2.4D-01, -9.1D-01, 3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.590372 6 N s 10 9.296131 1 C s 188 -9.031724 7 N s 14 5.142882 1 C s 101 -4.016442 4 C s 16 3.649701 1 C py 206 3.051455 8 H s 190 -2.685316 7 N py 184 -2.554438 7 N s 97 -2.414837 4 C s Vector 73 Occ=0.000000D+00 E= 5.943266D-01 MO Center= -2.1D-01, -5.4D-01, 1.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.533382 1 C s 72 -7.700837 3 N s 97 7.540365 4 C s 68 -4.591562 3 N s 12 4.120043 1 C py 14 3.992957 1 C s 101 3.849538 4 C s 73 -3.039211 3 N px 99 -2.862588 4 C py 6 -2.532116 1 C s Vector 74 Occ=0.000000D+00 E= 6.066902D-01 MO Center= 4.4D-01, 1.3D-01, -7.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.649001 7 N s 14 -8.424556 1 C s 72 7.934747 3 N s 101 6.978751 4 C s 97 6.820023 4 C s 68 6.439292 3 N s 159 -6.039153 6 N s 16 -5.097384 1 C py 226 -4.833265 10 H s 10 -4.774409 1 C s Vector 75 Occ=0.000000D+00 E= 6.315101D-01 MO Center= -1.1D-01, 1.5D-01, 1.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.459994 4 C s 159 -7.277398 6 N s 188 6.819289 7 N s 99 -6.305348 4 C py 10 -5.193001 1 C s 72 -5.166155 3 N s 43 4.652892 2 O s 161 4.626820 6 N py 160 3.885894 6 N px 155 -3.257420 6 N s Vector 76 Occ=0.000000D+00 E= 6.413134D-01 MO Center= -7.9D-02, -2.6D-01, -4.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.619864 4 C s 72 -4.526318 3 N s 68 -4.245818 3 N s 10 -4.212387 1 C s 16 3.226626 1 C py 99 -2.986639 4 C py 11 -2.941216 1 C px 155 -2.674213 6 N s 188 2.379813 7 N s 184 2.293999 7 N s Vector 77 Occ=0.000000D+00 E= 6.572890D-01 MO Center= -2.5D-01, 9.1D-01, 7.6D-04, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.824520 6 N s 97 -8.646819 4 C s 216 6.700958 9 H s 73 5.423400 3 N px 102 -5.223431 4 C px 72 -5.070270 3 N s 98 -4.579286 4 C px 101 -4.286220 4 C s 226 -4.230849 10 H s 161 3.670029 6 N py Vector 78 Occ=0.000000D+00 E= 6.670459D-01 MO Center= 3.5D-01, -1.7D-03, 1.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.937907 4 C s 188 5.957954 7 N s 11 -4.517782 1 C px 226 -3.553281 10 H s 101 3.227161 4 C s 160 3.198926 6 N px 130 -3.096165 5 O s 189 -2.902058 7 N px 216 2.890344 9 H s 10 -2.772399 1 C s Vector 79 Occ=0.000000D+00 E= 7.006937D-01 MO Center= -6.9D-01, -8.2D-01, -8.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.740373 3 N s 14 -6.258778 1 C s 10 -5.200507 1 C s 68 -5.106524 3 N s 184 -3.908008 7 N s 155 -2.774323 6 N s 6 2.358095 1 C s 64 2.047085 3 N s 73 1.830604 3 N px 74 -1.748357 3 N py Vector 80 Occ=0.000000D+00 E= 7.119515D-01 MO Center= -4.1D-01, 4.1D-01, 5.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 6.847715 3 N s 101 -5.481983 4 C s 97 -4.026984 4 C s 10 -3.763360 1 C s 155 -2.813253 6 N s 12 -2.685349 1 C py 73 2.599839 3 N px 69 2.577083 3 N px 11 2.288730 1 C px 216 2.166158 9 H s Vector 81 Occ=0.000000D+00 E= 7.234265D-01 MO Center= -6.4D-03, 2.5D-01, 6.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.740507 3 N s 72 4.436423 3 N s 12 -4.085398 1 C py 188 -3.110668 7 N s 43 -2.966266 2 O s 101 -2.759087 4 C s 155 -2.491723 6 N s 99 2.404341 4 C py 73 2.359093 3 N px 14 2.173690 1 C s Vector 82 Occ=0.000000D+00 E= 7.291611D-01 MO Center= -3.6D-01, 1.0D+00, 8.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.414010 4 C s 98 -5.166928 4 C px 101 4.564946 4 C s 130 -4.578931 5 O s 10 4.498110 1 C s 72 -4.287915 3 N s 43 -3.472647 2 O s 93 -3.151991 4 C s 160 -3.156321 6 N px 184 3.155911 7 N s Vector 83 Occ=0.000000D+00 E= 7.518525D-01 MO Center= -2.3D-01, 2.0D-01, 2.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.540699 4 C s 43 6.508739 2 O s 14 -6.091039 1 C s 99 5.969663 4 C py 12 5.575465 1 C py 130 -4.619568 5 O s 159 -4.025804 6 N s 155 3.778584 6 N s 184 -3.756536 7 N s 11 2.634102 1 C px Vector 84 Occ=0.000000D+00 E= 7.613067D-01 MO Center= 4.4D-01, 3.4D-01, 2.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.984243 3 N s 159 -4.814720 6 N s 101 4.188968 4 C s 72 4.105672 3 N s 188 -3.873250 7 N s 99 3.362246 4 C py 11 3.266021 1 C px 98 2.615223 4 C px 39 2.410574 2 O s 14 -2.354219 1 C s Vector 85 Occ=0.000000D+00 E= 7.814955D-01 MO Center= 6.5D-01, -2.5D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.386088 6 N s 184 5.476021 7 N s 159 -5.146898 6 N s 160 4.061480 6 N px 43 -3.912540 2 O s 226 -3.500450 10 H s 161 3.074591 6 N py 12 -2.733839 1 C py 97 2.741391 4 C s 151 -2.378846 6 N s Vector 86 Occ=0.000000D+00 E= 7.909503D-01 MO Center= 2.2D-01, 7.6D-02, -1.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.092614 6 N s 97 -4.870899 4 C s 160 -2.986569 6 N px 184 2.934455 7 N s 10 -2.768426 1 C s 161 -2.594677 6 N py 39 2.574410 2 O s 188 -2.531387 7 N s 98 -2.439846 4 C px 226 2.308464 10 H s Vector 87 Occ=0.000000D+00 E= 8.192835D-01 MO Center= 9.1D-02, -1.8D-01, -2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.661732 3 N s 188 5.991645 7 N s 14 -5.165353 1 C s 101 4.760510 4 C s 184 -3.785475 7 N s 159 -3.751018 6 N s 72 -3.731006 3 N s 10 -3.556275 1 C s 130 2.296273 5 O s 64 -2.274269 3 N s Vector 88 Occ=0.000000D+00 E= 8.358684D-01 MO Center= 8.9D-02, 1.9D-01, 3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.690736 1 C s 184 -8.292346 7 N s 72 -7.930157 3 N s 73 -6.229953 3 N px 155 -5.884556 6 N s 97 5.312539 4 C s 160 -4.995759 6 N px 188 4.496723 7 N s 216 -4.268574 9 H s 68 2.951691 3 N s Vector 89 Occ=0.000000D+00 E= 8.379684D-01 MO Center= 5.3D-01, -7.5D-01, 1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -14.725787 7 N s 159 13.907567 6 N s 97 -8.556870 4 C s 68 8.028656 3 N s 14 6.697020 1 C s 101 -6.351453 4 C s 160 -5.924282 6 N px 161 -3.980422 6 N py 226 3.683474 10 H s 72 -3.022050 3 N s Vector 90 Occ=0.000000D+00 E= 8.541234D-01 MO Center= 1.5D-01, -4.6D-01, 3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.783610 6 N s 188 -9.593898 7 N s 10 9.315218 1 C s 68 -7.394443 3 N s 14 5.282589 1 C s 155 -4.988846 6 N s 97 4.697028 4 C s 101 -4.029007 4 C s 130 -3.494294 5 O s 126 -2.499401 5 O s Vector 91 Occ=0.000000D+00 E= 8.630486D-01 MO Center= 5.8D-01, -7.0D-03, 1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.651221 6 N s 188 -8.679195 7 N s 97 -4.729860 4 C s 101 -4.321956 4 C s 160 -3.492664 6 N px 161 -3.252048 6 N py 14 2.895010 1 C s 155 -2.540495 6 N s 184 2.220556 7 N s 226 2.227697 10 H s Vector 92 Occ=0.000000D+00 E= 8.890879D-01 MO Center= 1.9D-01, -5.6D-01, 2.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.625754 6 N s 159 -5.713612 6 N s 184 -5.149820 7 N s 97 -5.115985 4 C s 101 4.186372 4 C s 186 -3.284127 7 N py 14 -3.010487 1 C s 188 2.913972 7 N s 16 -2.865183 1 C py 156 -2.701262 6 N px Vector 93 Occ=0.000000D+00 E= 9.157787D-01 MO Center= 4.8D-01, -8.4D-01, -1.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 14.894311 6 N s 188 -14.034410 7 N s 101 -7.812139 4 C s 14 6.635813 1 C s 155 -6.277229 6 N s 190 -5.163430 7 N py 184 4.933750 7 N s 16 4.698215 1 C py 161 -3.252125 6 N py 186 2.936864 7 N py Vector 94 Occ=0.000000D+00 E= 9.337050D-01 MO Center= -3.2D-03, 9.9D-02, -9.0D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.699786 7 N s 155 -8.908522 6 N s 10 -5.977767 1 C s 98 5.435854 4 C px 11 -5.104399 1 C px 185 -4.395527 7 N px 68 3.231047 3 N s 39 3.069755 2 O s 101 -2.388871 4 C s 180 -2.255500 7 N s Vector 95 Occ=0.000000D+00 E= 9.457772D-01 MO Center= -2.2D-01, -4.8D-01, 1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -13.300902 7 N s 184 13.032850 7 N s 159 12.093564 6 N s 14 8.354809 1 C s 101 -8.361586 4 C s 155 -7.142466 6 N s 10 -6.443905 1 C s 97 -4.594941 4 C s 68 4.292856 3 N s 161 -3.911010 6 N py Vector 96 Occ=0.000000D+00 E= 9.854345D-01 MO Center= 8.4D-02, -7.0D-02, 3.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.779911 6 N s 188 -10.588885 7 N s 155 -9.253941 6 N s 99 -7.256694 4 C py 10 7.002221 1 C s 43 -6.995558 2 O s 130 5.946553 5 O s 184 5.638986 7 N s 68 -5.082639 3 N s 190 -4.957795 7 N py Vector 97 Occ=0.000000D+00 E= 1.007186D+00 MO Center= -1.6D-01, -2.8D-01, -9.3D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.805145 2 O s 101 -4.415619 4 C s 188 -3.519712 7 N s 14 3.443600 1 C s 39 -3.399936 2 O s 10 -3.137322 1 C s 16 2.896073 1 C py 205 2.283559 8 H s 42 -1.982781 2 O pz 69 -1.676397 3 N px Vector 98 Occ=0.000000D+00 E= 1.018416D+00 MO Center= 1.9D-02, 1.1D-01, -4.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -6.719066 4 C s 99 6.430963 4 C py 68 6.380772 3 N s 155 4.572557 6 N s 188 4.181450 7 N s 10 -4.029250 1 C s 130 -3.508407 5 O s 126 -3.404856 5 O s 14 -3.333100 1 C s 12 -3.299879 1 C py Vector 99 Occ=0.000000D+00 E= 1.052716D+00 MO Center= -5.6D-01, -4.0D-01, -1.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.990752 3 N px 155 4.549101 6 N s 72 4.159570 3 N s 97 -3.616613 4 C s 39 3.350681 2 O s 184 3.286650 7 N s 10 -2.923352 1 C s 68 2.701692 3 N s 27 -2.316798 1 C dyy 215 2.243070 9 H s Vector 100 Occ=0.000000D+00 E= 1.083060D+00 MO Center= -1.2D-01, 1.0D+00, -2.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 5.992061 4 C py 130 -5.510884 5 O s 68 5.118876 3 N s 69 4.578562 3 N px 159 4.271649 6 N s 101 -3.731706 4 C s 14 3.451187 1 C s 103 3.137324 4 C py 128 2.959628 5 O py 126 -2.764218 5 O s Vector 101 Occ=0.000000D+00 E= 1.096995D+00 MO Center= -1.2D-01, 2.1D-01, -5.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.370275 4 C s 184 6.873182 7 N s 155 -6.096392 6 N s 99 -4.522204 4 C py 188 4.354784 7 N s 43 -4.267999 2 O s 11 -3.621777 1 C px 68 -3.445742 3 N s 159 -3.128997 6 N s 156 2.894941 6 N px Vector 102 Occ=0.000000D+00 E= 1.106259D+00 MO Center= -1.3D-01, -3.5D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.818494 7 N s 184 -6.404893 7 N s 159 6.226099 6 N s 10 5.570847 1 C s 156 -4.321871 6 N px 11 3.840572 1 C px 185 3.303473 7 N px 225 2.651131 10 H s 99 2.224040 4 C py 190 -2.094177 7 N py Vector 103 Occ=0.000000D+00 E= 1.112429D+00 MO Center= -2.4D-01, -9.9D-01, -3.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.013406 2 O s 101 -7.045454 4 C s 97 6.726236 4 C s 14 6.261714 1 C s 68 -6.253470 3 N s 16 6.038551 1 C py 188 -4.681579 7 N s 155 -4.064928 6 N s 39 -3.939450 2 O s 126 -3.662007 5 O s Vector 104 Occ=0.000000D+00 E= 1.148007D+00 MO Center= -7.6D-01, -5.4D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.811959 7 N s 10 -7.649003 1 C s 159 -4.570783 6 N s 12 -3.897314 1 C py 39 -3.914242 2 O s 11 -3.644253 1 C px 72 3.243418 3 N s 14 -2.329300 1 C s 69 2.208321 3 N px 185 -2.051389 7 N px Vector 105 Occ=0.000000D+00 E= 1.181988D+00 MO Center= -4.2D-01, 5.1D-01, -4.4D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.260967 2 O s 97 5.164731 4 C s 12 3.986338 1 C py 184 -3.284781 7 N s 68 -2.912619 3 N s 11 2.571870 1 C px 126 2.551872 5 O s 130 -2.512509 5 O s 69 -2.369700 3 N px 226 -2.072238 10 H s Vector 106 Occ=0.000000D+00 E= 1.204900D+00 MO Center= -1.2D-01, 5.0D-01, -8.6D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.318048 7 N s 68 -5.599719 3 N s 97 5.583843 4 C s 10 -4.888138 1 C s 11 -4.631278 1 C px 99 -3.798635 4 C py 126 2.871964 5 O s 155 -2.859349 6 N s 157 2.098002 6 N py 159 -2.044708 6 N s Vector 107 Occ=0.000000D+00 E= 1.219227D+00 MO Center= -2.3D-01, 1.6D+00, 1.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.861333 2 O s 11 1.752719 1 C px 68 1.750707 3 N s 129 -1.637477 5 O pz 10 -1.592105 1 C s 126 -1.572256 5 O s 70 -1.419165 3 N py 97 -1.348510 4 C s 98 -1.293257 4 C px 71 -1.224937 3 N pz Vector 108 Occ=0.000000D+00 E= 1.228469D+00 MO Center= -5.3D-02, 1.6D-01, 4.8D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.504134 1 C s 68 -5.728971 3 N s 12 4.014290 1 C py 184 -3.740532 7 N s 97 3.570506 4 C s 157 -2.795778 6 N py 156 2.664582 6 N px 126 -2.092890 5 O s 188 -2.005261 7 N s 29 -1.869149 1 C dzz Vector 109 Occ=0.000000D+00 E= 1.250912D+00 MO Center= -1.7D-01, 8.9D-01, -7.2D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.521101 4 C s 188 5.730994 7 N s 126 -4.680986 5 O s 101 4.288059 4 C s 14 -4.080633 1 C s 159 -4.055082 6 N s 10 -3.414544 1 C s 39 2.573574 2 O s 68 -2.399717 3 N s 103 -2.089525 4 C py Vector 110 Occ=0.000000D+00 E= 1.266321D+00 MO Center= -2.5D-01, -1.2D-01, 6.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.793018 2 O s 68 -5.946059 3 N s 12 5.073880 1 C py 126 -4.164672 5 O s 98 -3.832543 4 C px 11 3.120608 1 C px 10 2.944552 1 C s 70 -2.933443 3 N py 157 2.600513 6 N py 159 -2.448402 6 N s Vector 111 Occ=0.000000D+00 E= 1.292438D+00 MO Center= -1.3D-01, -2.0D-01, 4.3D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.339004 2 O s 184 -6.663163 7 N s 11 6.093690 1 C px 97 -5.595323 4 C s 12 5.145313 1 C py 155 4.928201 6 N s 41 3.146074 2 O py 126 -2.851724 5 O s 99 2.809718 4 C py 98 -2.547164 4 C px Vector 112 Occ=0.000000D+00 E= 1.297894D+00 MO Center= -3.0D-01, 6.9D-02, 1.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.439010 1 C s 97 -9.572894 4 C s 159 8.340269 6 N s 188 -7.272962 7 N s 184 7.209877 7 N s 70 6.554821 3 N py 11 -4.658682 1 C px 155 -4.540620 6 N s 12 4.284941 1 C py 72 -3.703104 3 N s Vector 113 Occ=0.000000D+00 E= 1.349742D+00 MO Center= 2.1D-01, -9.8D-02, 3.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.452909 5 O s 184 8.364388 7 N s 159 7.811845 6 N s 12 -7.430877 1 C py 10 6.332612 1 C s 157 6.317852 6 N py 188 -5.964394 7 N s 39 -5.900953 2 O s 99 -5.850283 4 C py 97 -4.278170 4 C s Vector 114 Occ=0.000000D+00 E= 1.370920D+00 MO Center= 1.0D-01, 1.5D-01, -3.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.644071 1 C s 68 -4.251205 3 N s 97 -3.541017 4 C s 69 -3.506185 3 N px 99 -2.890159 4 C py 126 2.851707 5 O s 12 2.767092 1 C py 155 -2.374600 6 N s 188 -2.327222 7 N s 216 -2.113405 9 H s Vector 115 Occ=0.000000D+00 E= 1.391814D+00 MO Center= -4.5D-01, -1.5D+00, 2.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.680687 4 C s 12 -3.378884 1 C py 68 3.181994 3 N s 206 -2.795089 8 H s 157 -2.420765 6 N py 159 -2.240713 6 N s 10 -1.667094 1 C s 99 1.667208 4 C py 188 1.674825 7 N s 72 1.643721 3 N s Vector 116 Occ=0.000000D+00 E= 1.427237D+00 MO Center= 1.0D-01, -1.8D-01, 3.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.766294 4 C s 10 9.585424 1 C s 68 6.660372 3 N s 159 -6.560296 6 N s 99 6.274335 4 C py 184 -5.709387 7 N s 101 5.190752 4 C s 126 -4.379433 5 O s 130 -4.097620 5 O s 6 -3.382770 1 C s Vector 117 Occ=0.000000D+00 E= 1.444515D+00 MO Center= 6.1D-02, 6.6D-01, -7.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -10.549446 5 O s 99 10.135048 4 C py 155 7.095365 6 N s 10 5.784014 1 C s 159 5.482783 6 N s 98 -4.822740 4 C px 130 -4.565953 5 O s 69 4.142494 3 N px 156 -3.131687 6 N px 128 3.044953 5 O py Vector 118 Occ=0.000000D+00 E= 1.464771D+00 MO Center= -9.1D-01, 1.8D-01, -1.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -7.541280 5 O s 99 7.285473 4 C py 216 -5.029615 9 H s 156 -4.122818 6 N px 68 3.984433 3 N s 159 3.655295 6 N s 72 3.495415 3 N s 97 -3.274383 4 C s 160 -3.146118 6 N px 73 -3.039244 3 N px Vector 119 Occ=0.000000D+00 E= 1.487313D+00 MO Center= 1.8D-02, 6.5D-02, -9.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.195551 1 C s 39 4.600708 2 O s 188 -4.191256 7 N s 155 -4.147202 6 N s 6 -3.547915 1 C s 24 -3.100274 1 C dxx 14 3.062332 1 C s 27 -2.877559 1 C dyy 98 2.635971 4 C px 68 2.299014 3 N s Vector 120 Occ=0.000000D+00 E= 1.523664D+00 MO Center= 2.3D-01, 6.4D-01, 3.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.111284 4 C s 184 7.020542 7 N s 126 6.569484 5 O s 93 -4.514116 4 C s 159 -4.364800 6 N s 157 4.331073 6 N py 99 -4.224931 4 C py 114 -4.049870 4 C dyy 101 3.795485 4 C s 72 -3.242892 3 N s Vector 121 Occ=0.000000D+00 E= 1.548070D+00 MO Center= -2.0D-01, -1.1D-01, -1.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.554887 4 C s 68 -6.574121 3 N s 69 -5.453560 3 N px 70 -5.368011 3 N py 99 -5.288741 4 C py 10 5.158993 1 C s 156 4.651026 6 N px 24 -3.496831 1 C dxx 155 -3.509776 6 N s 14 3.424538 1 C s Vector 122 Occ=0.000000D+00 E= 1.552426D+00 MO Center= -1.5D-01, 6.4D-01, 3.4D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.876421 4 C s 10 11.524743 1 C s 72 -9.723503 3 N s 68 -9.240135 3 N s 99 -6.298721 4 C py 101 5.198599 4 C s 126 5.115596 5 O s 93 -5.089204 4 C s 69 -4.812822 3 N px 159 -4.673935 6 N s Vector 123 Occ=0.000000D+00 E= 1.576974D+00 MO Center= 3.5D-01, 2.0D-01, 5.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.899206 4 C s 155 -6.816417 6 N s 126 6.739364 5 O s 156 6.753428 6 N px 99 -6.698328 4 C py 10 -6.539756 1 C s 159 -6.443308 6 N s 188 6.318920 7 N s 225 -5.265653 10 H s 98 4.853429 4 C px Vector 124 Occ=0.000000D+00 E= 1.622532D+00 MO Center= -4.7D-01, 6.2D-02, 1.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.205340 6 N s 84 2.032153 3 N dxz 69 -1.645777 3 N px 126 -1.644805 5 O s 11 1.602858 1 C px 97 -1.589057 4 C s 73 1.578427 3 N px 215 -1.563266 9 H s 70 -1.433190 3 N py 99 1.367025 4 C py Vector 125 Occ=0.000000D+00 E= 1.635902D+00 MO Center= 9.6D-02, -5.6D-02, 1.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.711640 6 N s 68 -5.267098 3 N s 156 -4.847959 6 N px 69 -3.748597 3 N px 184 3.133368 7 N s 98 -2.951734 4 C px 215 -2.437566 9 H s 10 2.279784 1 C s 11 -2.174527 1 C px 64 2.158082 3 N s Vector 126 Occ=0.000000D+00 E= 1.642574D+00 MO Center= 2.2D-01, -3.2D-02, 4.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.591851 2 O s 10 2.259371 1 C s 184 -1.915244 7 N s 97 1.789805 4 C s 24 -1.750424 1 C dxx 70 -1.749877 3 N py 6 -1.710320 1 C s 200 1.616612 7 N dxz 26 1.589781 1 C dxz 27 -1.521181 1 C dyy Vector 127 Occ=0.000000D+00 E= 1.725356D+00 MO Center= 5.3D-01, 9.4D-02, 3.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.024231 1 C s 184 -1.901961 7 N s 68 -1.882326 3 N s 202 1.575748 7 N dyz 173 1.498198 6 N dyz 101 1.224784 4 C s 187 1.193229 7 N pz 171 1.138417 6 N dxz 12 1.091320 1 C py 69 -1.003327 3 N px Vector 128 Occ=0.000000D+00 E= 1.732435D+00 MO Center= -1.3D-01, 1.2D+00, 2.9D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.483058 3 N s 12 -5.138837 1 C py 184 4.833730 7 N s 69 4.701756 3 N px 10 -4.365132 1 C s 72 3.144465 3 N s 155 3.051308 6 N s 156 -2.886052 6 N px 215 2.381115 9 H s 93 -1.931962 4 C s Vector 129 Occ=0.000000D+00 E= 1.820185D+00 MO Center= 2.3D-01, 1.3D-01, 2.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.272497 3 N s 97 -6.933292 4 C s 184 4.224495 7 N s 10 -4.088633 1 C s 155 2.973331 6 N s 157 2.764016 6 N py 69 2.566744 3 N px 98 -2.330254 4 C px 6 -2.228492 1 C s 185 -1.996161 7 N px Vector 130 Occ=0.000000D+00 E= 1.851264D+00 MO Center= -3.8D-01, -6.9D-01, -2.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.439529 6 N s 10 -2.117969 1 C s 70 -1.822955 3 N py 101 -1.714031 4 C s 97 -1.589867 4 C s 83 -1.556439 3 N dxy 98 -1.483779 4 C px 12 -1.414968 1 C py 186 -1.358632 7 N py 112 1.284667 4 C dxy Vector 131 Occ=0.000000D+00 E= 1.873106D+00 MO Center= -9.3D-02, 1.2D-02, -2.3D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.076465 7 N s 10 -7.527888 1 C s 14 -5.436758 1 C s 159 -5.235828 6 N s 101 5.186039 4 C s 11 -4.984672 1 C px 188 4.629566 7 N s 185 -3.813210 7 N px 70 3.589892 3 N py 68 3.373533 3 N s Vector 132 Occ=0.000000D+00 E= 1.925703D+00 MO Center= 5.0D-01, -5.3D-01, 5.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.826620 7 N s 155 -9.055640 6 N s 186 6.206236 7 N py 10 -5.703853 1 C s 157 5.199269 6 N py 188 -4.822068 7 N s 159 4.756536 6 N s 12 -4.427391 1 C py 185 -3.694767 7 N px 180 -3.512424 7 N s Vector 133 Occ=0.000000D+00 E= 1.953452D+00 MO Center= -2.6D-02, 3.3D-01, -2.3D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 14.858528 3 N s 155 4.006475 6 N s 39 2.923839 2 O s 215 -2.791979 9 H s 27 -2.686592 1 C dyy 87 -2.414003 3 N dzz 72 -2.201764 3 N s 184 2.147643 7 N s 24 -1.928724 1 C dxx 97 -1.913972 4 C s Vector 134 Occ=0.000000D+00 E= 1.982416D+00 MO Center= -1.1D-02, 1.0D-01, 3.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.325523 6 N s 68 5.841831 3 N s 159 -4.718423 6 N s 188 2.510641 7 N s 12 -2.015327 1 C py 101 2.002987 4 C s 10 -1.955464 1 C s 174 -1.865867 6 N dzz 97 -1.711537 4 C s 151 -1.676798 6 N s Vector 135 Occ=0.000000D+00 E= 2.013971D+00 MO Center= 1.2D-01, -1.2D-01, 1.1D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.355453 7 N s 68 -5.788028 3 N s 11 -5.728415 1 C px 185 -4.609873 7 N px 155 -4.529377 6 N s 188 4.216771 7 N s 159 -3.881562 6 N s 156 3.163933 6 N px 98 3.104075 4 C px 112 -2.178617 4 C dxy Vector 136 Occ=0.000000D+00 E= 2.027912D+00 MO Center= 1.9D-01, 5.3D-02, -2.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 14.247640 6 N s 68 -8.903691 3 N s 184 -8.315623 7 N s 159 -8.206327 6 N s 188 4.337700 7 N s 101 3.532492 4 C s 72 3.376344 3 N s 14 -3.139251 1 C s 160 3.079923 6 N px 225 -2.806040 10 H s Vector 137 Occ=0.000000D+00 E= 2.040656D+00 MO Center= -2.7D-02, -6.6D-01, -4.9D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.793820 6 N s 155 7.140499 6 N s 68 -4.606951 3 N s 188 4.327990 7 N s 97 3.478974 4 C s 225 -3.081094 10 H s 184 2.973781 7 N s 161 2.643835 6 N py 101 2.578175 4 C s 160 2.575415 6 N px Vector 138 Occ=0.000000D+00 E= 2.129552D+00 MO Center= 2.5D-02, 2.4D-01, -7.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.529982 7 N s 215 5.115469 9 H s 225 4.718354 10 H s 114 4.673448 4 C dyy 82 -3.738649 3 N dxx 126 -3.539104 5 O s 10 -3.520636 1 C s 39 -3.362056 2 O s 155 -2.957951 6 N s 159 2.940127 6 N s Vector 139 Occ=0.000000D+00 E= 2.151144D+00 MO Center= 3.4D-01, 1.7D-01, 1.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.710899 7 N s 159 -5.174226 6 N s 114 -4.008434 4 C dyy 186 -3.275926 7 N py 10 -2.954310 1 C s 68 2.875451 3 N s 43 2.629696 2 O s 99 2.588064 4 C py 190 2.586417 7 N py 172 2.458002 6 N dyy Vector 140 Occ=0.000000D+00 E= 2.200222D+00 MO Center= -2.7D-01, -3.6D-01, -1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -5.214289 7 N s 39 5.071324 2 O s 184 4.978800 7 N s 205 -4.296217 8 H s 68 -2.947995 3 N s 42 2.406674 2 O pz 25 2.127604 1 C dxy 159 2.036368 6 N s 115 1.939548 4 C dyz 64 1.874711 3 N s Vector 141 Occ=0.000000D+00 E= 2.214412D+00 MO Center= 2.7D-01, -5.0D-01, 3.9D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.702180 7 N s 188 -9.754759 7 N s 159 5.874400 6 N s 155 -5.671206 6 N s 68 -5.199940 3 N s 101 -4.020130 4 C s 14 3.959955 1 C s 25 3.535783 1 C dxy 39 -3.327393 2 O s 180 -2.917085 7 N s Vector 142 Occ=0.000000D+00 E= 2.246555D+00 MO Center= -2.1D-01, -2.2D-01, -1.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.009988 2 O s 205 -3.641426 8 H s 184 3.094575 7 N s 188 -2.312687 7 N s 115 -1.809144 4 C dyz 42 1.623640 2 O pz 201 -1.594766 7 N dyy 12 1.490274 1 C py 180 -1.338675 7 N s 24 1.314227 1 C dxx Vector 143 Occ=0.000000D+00 E= 2.281054D+00 MO Center= 1.2D-01, -2.1D-01, 1.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.554026 6 N s 188 -3.352192 7 N s 184 3.275721 7 N s 205 3.224362 8 H s 14 2.915121 1 C s 43 2.887141 2 O s 12 2.659065 1 C py 10 -2.486719 1 C s 114 -2.196318 4 C dyy 215 -2.195795 9 H s Vector 144 Occ=0.000000D+00 E= 2.308765D+00 MO Center= -1.8D-01, -4.4D-01, -5.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.783182 6 N s 215 3.808635 9 H s 159 -3.168699 6 N s 27 3.101308 1 C dyy 188 2.974514 7 N s 25 2.959243 1 C dxy 199 2.448954 7 N dxy 184 -2.388080 7 N s 205 -2.267366 8 H s 24 -2.102158 1 C dxx Vector 145 Occ=0.000000D+00 E= 2.379932D+00 MO Center= 7.9D-02, 1.2D-01, 4.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.475691 6 N s 39 -5.155469 2 O s 188 -5.039841 7 N s 215 4.406731 9 H s 225 -4.181457 10 H s 155 -4.082099 6 N s 72 -3.745277 3 N s 112 3.439953 4 C dxy 169 3.423106 6 N dxx 82 -3.350686 3 N dxx Vector 146 Occ=0.000000D+00 E= 2.478976D+00 MO Center= -1.7D-01, -9.2D-01, 8.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.996821 2 O s 12 5.352449 1 C py 225 -5.032505 10 H s 41 3.476008 2 O py 156 3.398005 6 N px 11 2.828884 1 C px 169 2.411127 6 N dxx 6 -2.197183 1 C s 157 2.142745 6 N py 184 -2.123161 7 N s Vector 147 Occ=0.000000D+00 E= 2.615370D+00 MO Center= -4.0D-01, -9.1D-01, -1.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.362545 2 O s 25 -4.118314 1 C dxy 99 2.525881 4 C py 24 -2.439498 1 C dxx 126 -2.409059 5 O s 159 2.384277 6 N s 12 2.344923 1 C py 188 -2.322300 7 N s 205 -2.152922 8 H s 14 1.825784 1 C s Vector 148 Occ=0.000000D+00 E= 2.668779D+00 MO Center= -6.0D-02, 1.2D+00, -1.1D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.093416 4 C dxy 159 -3.110611 6 N s 188 3.011049 7 N s 101 2.896689 4 C s 14 -2.686979 1 C s 155 2.406059 6 N s 25 2.366203 1 C dxy 16 -1.859543 1 C py 172 -1.845407 6 N dyy 39 -1.834981 2 O s Vector 149 Occ=0.000000D+00 E= 2.705125D+00 MO Center= -3.5D-01, 1.1D+00, -4.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.184559 5 O s 99 -6.036620 4 C py 128 -5.379401 5 O py 39 -4.233737 2 O s 93 -4.058967 4 C s 184 3.980840 7 N s 12 -3.958046 1 C py 114 -3.783559 4 C dyy 155 -3.672625 6 N s 97 -3.007022 4 C s Vector 150 Occ=0.000000D+00 E= 2.759413D+00 MO Center= -5.3D-01, -1.1D+00, 1.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.414196 5 O s 184 3.782511 7 N s 99 -3.402258 4 C py 10 -2.897944 1 C s 128 -2.889549 5 O py 12 -2.650472 1 C py 97 -2.465750 4 C s 93 -2.141100 4 C s 39 -1.945607 2 O s 205 -1.732731 8 H s Vector 151 Occ=0.000000D+00 E= 2.900286D+00 MO Center= -1.6D-01, 2.9D-01, -3.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.760186 3 N px 215 1.579348 9 H s 96 1.400491 4 C pz 10 -1.208595 1 C s 126 -1.197275 5 O s 9 1.186723 1 C pz 99 1.165405 4 C py 97 -1.109541 4 C s 92 -0.983402 4 C pz 184 0.839212 7 N s Vector 152 Occ=0.000000D+00 E= 2.945928D+00 MO Center= -2.4D-01, -7.5D-02, -4.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 1.607661 6 N s 9 -1.401548 1 C pz 188 -1.401894 7 N s 96 1.280147 4 C pz 39 -1.204356 2 O s 126 1.100289 5 O s 101 -0.995484 4 C s 5 0.941947 1 C pz 68 0.936626 3 N s 206 0.902433 8 H s Vector 153 Occ=0.000000D+00 E= 3.054649D+00 MO Center= -2.9D-01, 3.7D-01, -3.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.455394 9 H s 225 -4.246004 10 H s 69 4.123536 3 N px 156 3.615539 6 N px 159 -3.463111 6 N s 184 3.092629 7 N s 188 2.641672 7 N s 72 1.780496 3 N s 101 1.748750 4 C s 11 -1.675410 1 C px Vector 154 Occ=0.000000D+00 E= 3.183740D+00 MO Center= -2.0D-01, -1.0D-01, -7.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.938659 2 O s 126 4.724650 5 O s 184 -4.163923 7 N s 43 -3.466663 2 O s 10 2.873374 1 C s 114 -2.087797 4 C dyy 130 -2.012798 5 O s 159 1.997618 6 N s 72 1.797833 3 N s 225 1.704641 10 H s Vector 155 Occ=0.000000D+00 E= 3.213208D+00 MO Center= -2.7D-01, 2.0D+00, -3.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.706304 5 O s 99 -4.484613 4 C py 155 -3.800085 6 N s 184 3.540293 7 N s 143 -2.764198 5 O dyy 145 -2.737653 5 O dzz 140 -2.626067 5 O dxx 39 -2.544930 2 O s 122 -2.348611 5 O s 157 2.100942 6 N py Vector 156 Occ=0.000000D+00 E= 3.254567D+00 MO Center= -5.3D-01, -1.2D+00, -1.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.207785 2 O s 126 -3.864180 5 O s 43 -2.968981 2 O s 12 2.869492 1 C py 58 -2.365501 2 O dzz 114 2.266968 4 C dyy 69 -2.214079 3 N px 53 -2.156614 2 O dxx 101 2.166469 4 C s 56 -2.102448 2 O dyy Vector 157 Occ=0.000000D+00 E= 3.281995D+00 MO Center= -1.1D-01, 5.6D-02, -3.2D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.019659 5 O s 184 2.013125 7 N s 157 1.539676 6 N py 99 -1.430030 4 C py 20 -1.355298 1 C dxz 155 -1.298479 6 N s 107 1.122387 4 C dxz 68 -1.077678 3 N s 26 0.923883 1 C dxz 72 -0.885069 3 N s Vector 158 Occ=0.000000D+00 E= 3.323376D+00 MO Center= -1.3D-01, 5.1D-01, -4.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.272356 7 N s 126 1.548255 5 O s 39 -1.388900 2 O s 72 -1.353603 3 N s 97 -1.313574 4 C s 107 -1.313369 4 C dxz 11 -1.212886 1 C px 43 1.047645 2 O s 156 0.985482 6 N px 113 0.973270 4 C dxz Vector 159 Occ=0.000000D+00 E= 3.365396D+00 MO Center= -2.7D-01, 2.1D-02, -8.4D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.043800 1 C s 184 -2.606116 7 N s 126 -1.753442 5 O s 68 -1.571991 3 N s 99 1.575499 4 C py 12 1.542397 1 C py 109 -1.070740 4 C dyz 39 1.026362 2 O s 25 -0.983136 1 C dxy 29 -0.867995 1 C dzz Vector 160 Occ=0.000000D+00 E= 3.395951D+00 MO Center= -2.5D-01, 4.8D-01, -3.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.083285 4 C s 68 -4.465582 3 N s 99 -2.832398 4 C py 155 -2.828726 6 N s 184 1.713971 7 N s 11 -1.695386 1 C px 159 -1.376263 6 N s 116 -1.342138 4 C dzz 95 1.286508 4 C py 130 1.282386 5 O s Vector 161 Occ=0.000000D+00 E= 3.438844D+00 MO Center= -1.2D-01, -2.0D-01, -2.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.747742 7 N s 155 -4.540231 6 N s 126 3.458958 5 O s 10 -3.087758 1 C s 11 -2.858493 1 C px 99 -2.730781 4 C py 98 1.820475 4 C px 25 -1.559110 1 C dxy 112 -1.346937 4 C dxy 185 -1.352572 7 N px Vector 162 Occ=0.000000D+00 E= 3.447832D+00 MO Center= -1.5D-01, 4.1D-01, -4.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -3.299850 3 N s 155 -3.250138 6 N s 10 3.014914 1 C s 156 2.756306 6 N px 225 -2.504185 10 H s 99 -2.369355 4 C py 12 2.275450 1 C py 69 -1.980871 3 N px 97 1.898136 4 C s 98 1.828891 4 C px Vector 163 Occ=0.000000D+00 E= 3.491289D+00 MO Center= -1.6D-01, -4.6D-01, 6.4D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.287763 2 O s 68 1.879314 3 N s 22 1.572826 1 C dyz 28 -1.523565 1 C dyz 10 -1.316817 1 C s 69 0.968594 3 N px 43 -0.916409 2 O s 109 0.806512 4 C dyz 94 0.750942 4 C px 115 -0.752119 4 C dyz Vector 164 Occ=0.000000D+00 E= 3.525574D+00 MO Center= -1.8D-01, 5.2D-01, -4.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.267523 3 N s 69 2.617515 3 N px 112 -2.627547 4 C dxy 97 -2.554272 4 C s 99 2.170246 4 C py 98 2.134379 4 C px 94 1.998687 4 C px 72 1.874680 3 N s 70 1.822701 3 N py 27 -1.530156 1 C dyy Vector 165 Occ=0.000000D+00 E= 3.551002D+00 MO Center= 2.5D-03, -2.9D-02, -1.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.030422 1 C s 68 -3.602648 3 N s 72 -3.411209 3 N s 69 -3.172922 3 N px 159 2.799698 6 N s 155 -2.650983 6 N s 215 -2.436934 9 H s 126 2.205230 5 O s 70 2.160964 3 N py 25 -1.925090 1 C dxy Vector 166 Occ=0.000000D+00 E= 3.573054D+00 MO Center= -2.4D-01, 3.3D-01, -3.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.381573 4 C s 155 -3.455831 6 N s 70 -2.531019 3 N py 10 -2.495081 1 C s 188 2.230117 7 N s 99 -2.167444 4 C py 126 1.922586 5 O s 72 -1.893882 3 N s 215 -1.865074 9 H s 39 -1.752005 2 O s Vector 167 Occ=0.000000D+00 E= 3.647819D+00 MO Center= 1.1D-01, -3.5D-01, 1.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.433557 2 O s 184 -3.252604 7 N s 10 -2.446361 1 C s 11 1.896029 1 C px 155 1.905429 6 N s 7 1.839990 1 C px 185 1.677139 7 N px 8 1.592226 1 C py 41 1.555380 2 O py 27 -1.290811 1 C dyy Vector 168 Occ=0.000000D+00 E= 3.678464D+00 MO Center= -1.7D-01, -8.8D-02, -1.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.773687 5 O s 184 4.756219 7 N s 10 -3.634349 1 C s 188 3.596997 7 N s 159 -3.267442 6 N s 155 -2.868379 6 N s 39 -2.823993 2 O s 68 -2.358679 3 N s 99 -2.344015 4 C py 7 -2.156640 1 C px Vector 169 Occ=0.000000D+00 E= 3.708170D+00 MO Center= 5.2D-01, 9.8D-02, 1.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.208926 7 N s 39 2.923698 2 O s 155 2.101199 6 N s 156 -1.611705 6 N px 97 -1.585609 4 C s 8 1.451964 1 C py 185 1.390454 7 N px 25 -1.256754 1 C dxy 159 1.246115 6 N s 11 1.204970 1 C px Vector 170 Occ=0.000000D+00 E= 3.761806D+00 MO Center= -2.5D-01, -9.5D-02, 7.6D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.287188 5 O s 97 2.274470 4 C s 68 -2.206503 3 N s 10 2.070432 1 C s 99 -2.060943 4 C py 155 -1.735723 6 N s 156 1.419944 6 N px 95 -1.264203 4 C py 69 -1.236966 3 N px 128 -1.225539 5 O py Vector 171 Occ=0.000000D+00 E= 3.796996D+00 MO Center= -6.6D-01, -1.9D+00, 4.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.976372 6 N s 184 -1.986585 7 N s 126 -1.909449 5 O s 188 -1.896557 7 N s 10 1.524741 1 C s 155 1.424246 6 N s 12 1.416923 1 C py 99 1.250850 4 C py 25 -1.213095 1 C dxy 97 -1.036510 4 C s Vector 172 Occ=0.000000D+00 E= 3.874493D+00 MO Center= -3.4D-01, 5.4D-02, -5.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.866135 3 N s 99 4.110136 4 C py 155 3.571095 6 N s 126 -3.477953 5 O s 69 3.411434 3 N px 97 -3.175345 4 C s 72 2.809028 3 N s 10 -2.488655 1 C s 12 -2.111132 1 C py 156 -1.865521 6 N px Vector 173 Occ=0.000000D+00 E= 3.906328D+00 MO Center= 4.1D-01, 6.9D-01, 3.9D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.363181 4 C s 184 2.944239 7 N s 188 1.897103 7 N s 111 -1.728290 4 C dxx 226 -1.714273 10 H s 93 -1.666093 4 C s 112 -1.625134 4 C dxy 157 1.606137 6 N py 114 1.428587 4 C dyy 160 1.329803 6 N px Vector 174 Occ=0.000000D+00 E= 3.963325D+00 MO Center= 9.1D-01, 1.8D-02, 4.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.366630 7 N s 97 1.440735 4 C s 156 1.300888 6 N px 159 -1.269925 6 N s 126 1.227234 5 O s 68 -1.184325 3 N s 99 -1.175961 4 C py 225 -1.143926 10 H s 155 -1.132320 6 N s 157 1.110599 6 N py Vector 175 Occ=0.000000D+00 E= 3.965314D+00 MO Center= -5.5D-01, -2.3D+00, 4.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -1.204136 4 C s 39 1.171955 2 O s 126 -1.034996 5 O s 101 -0.993745 4 C s 12 0.960873 1 C py 10 -0.918642 1 C s 209 -0.872526 8 H py 159 0.783067 6 N s 56 -0.753991 2 O dyy 93 0.741223 4 C s Vector 176 Occ=0.000000D+00 E= 4.052117D+00 MO Center= -1.2D-01, 1.5D-01, -3.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.243851 3 N s 39 -1.698013 2 O s 25 1.675414 1 C dxy 216 1.604460 9 H s 12 -1.445634 1 C py 69 1.405142 3 N px 73 1.340949 3 N px 226 -1.309296 10 H s 70 -1.254837 3 N py 99 1.246456 4 C py Vector 177 Occ=0.000000D+00 E= 4.086704D+00 MO Center= -2.7D-01, -4.4D-02, -1.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.946758 1 C s 25 1.309822 1 C dxy 72 -1.226715 3 N s 67 -1.045293 3 N pz 69 -1.028525 3 N px 215 -0.983427 9 H s 70 -0.977007 3 N py 98 -0.979890 4 C px 159 0.969456 6 N s 157 0.935121 6 N py Vector 178 Occ=0.000000D+00 E= 4.108016D+00 MO Center= 6.9D-01, 2.0D-01, 2.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.850114 6 N s 68 1.782786 3 N s 97 -1.622772 4 C s 99 1.568549 4 C py 157 -1.411157 6 N py 10 -1.280503 1 C s 25 -1.190072 1 C dxy 69 1.100295 3 N px 158 -1.025047 6 N pz 156 -1.014255 6 N px Vector 179 Occ=0.000000D+00 E= 4.125604D+00 MO Center= -4.0D-02, 2.3D-01, 5.0D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.521793 6 N s 68 2.394100 3 N s 98 -2.199837 4 C px 126 -2.141571 5 O s 97 -1.931723 4 C s 157 1.926028 6 N py 99 1.836830 4 C py 12 -1.822362 1 C py 155 1.807052 6 N s 156 -1.628402 6 N px Vector 180 Occ=0.000000D+00 E= 4.192983D+00 MO Center= 1.6D-01, -8.5D-01, 1.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.324155 3 N s 155 -2.145553 6 N s 25 1.658390 1 C dxy 93 1.497994 4 C s 111 1.435592 4 C dxx 226 -1.415315 10 H s 27 1.316551 1 C dyy 156 1.236645 6 N px 101 -1.180153 4 C s 169 -1.135059 6 N dxx Vector 181 Occ=0.000000D+00 E= 4.208376D+00 MO Center= -4.9D-01, -6.6D-01, 5.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.589141 3 N s 155 2.818674 6 N s 184 2.551747 7 N s 69 2.381370 3 N px 12 -2.039423 1 C py 10 -1.984509 1 C s 156 -1.537565 6 N px 98 -1.518582 4 C px 27 -1.364984 1 C dyy 111 -1.292731 4 C dxx Vector 182 Occ=0.000000D+00 E= 4.260976D+00 MO Center= -5.8D-01, -1.7D-01, -2.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 2.834026 4 C py 155 2.568951 6 N s 68 2.317831 3 N s 70 2.169506 3 N py 114 -2.154293 4 C dyy 10 1.681018 1 C s 97 -1.606743 4 C s 83 1.535273 3 N dxy 156 -1.522397 6 N px 95 1.494939 4 C py Vector 183 Occ=0.000000D+00 E= 4.311066D+00 MO Center= 4.7D-01, 5.3D-01, 3.9D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -5.041974 4 C s 68 4.616605 3 N s 69 3.230880 3 N px 156 -3.096016 6 N px 114 -2.531780 4 C dyy 155 2.433947 6 N s 99 2.398688 4 C py 10 -1.955586 1 C s 112 1.571719 4 C dxy 184 1.576077 7 N s Vector 184 Occ=0.000000D+00 E= 4.879531D+00 MO Center= 1.9D-01, 3.5D-02, 2.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.875809 7 N s 80 1.251602 3 N dyz 167 0.991070 6 N dyz 173 -0.864077 6 N dyz 86 -0.840041 3 N dyz 196 0.807836 7 N dyz 11 -0.795577 1 C px 97 0.784389 4 C s 202 -0.710432 7 N dyz 155 -0.623698 6 N s Vector 185 Occ=0.000000D+00 E= 4.898654D+00 MO Center= 7.9D-01, -5.5D-01, 5.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.434566 7 N s 6 -3.076873 1 C s 24 -2.467678 1 C dxx 27 -2.053695 1 C dyy 181 -1.881469 7 N px 185 -1.844213 7 N px 7 -1.625893 1 C px 10 1.617811 1 C s 198 1.576496 7 N dxx 39 1.465214 2 O s Vector 186 Occ=0.000000D+00 E= 4.909125D+00 MO Center= 1.1D+00, 1.2D-01, 7.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.230340 6 N dxz 167 -0.980769 6 N dyz 171 -0.932201 6 N dxz 194 0.911956 7 N dxz 6 -0.657328 1 C s 173 0.653500 6 N dyz 196 0.607678 7 N dyz 184 0.603338 7 N s 93 0.580282 4 C s 200 -0.575985 7 N dxz Vector 187 Occ=0.000000D+00 E= 4.952164D+00 MO Center= 4.4D-01, -4.2D-01, 3.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.262038 1 C s 97 -1.516463 4 C s 184 -1.470078 7 N s 196 1.343603 7 N dyz 155 1.147529 6 N s 6 -1.139041 1 C s 93 1.100112 4 C s 202 -1.096483 7 N dyz 83 -0.993505 3 N dxy 66 -0.956446 3 N py Vector 188 Occ=0.000000D+00 E= 4.964692D+00 MO Center= 4.7D-01, -2.8D-01, 2.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.878510 1 C s 97 -1.977881 4 C s 184 -1.919599 7 N s 155 1.853804 6 N s 93 1.110780 4 C s 6 -1.069741 1 C s 66 -1.050559 3 N py 194 0.927918 7 N dxz 95 -0.919822 4 C py 83 -0.906349 3 N dxy Vector 189 Occ=0.000000D+00 E= 5.013783D+00 MO Center= 2.5D-01, 3.9D-01, 1.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.576276 6 N s 97 -1.482095 4 C s 68 1.380771 3 N s 184 -1.321191 7 N s 167 -1.175896 6 N dyz 157 -1.166180 6 N py 80 1.104006 3 N dyz 70 1.088544 3 N py 86 -1.017540 3 N dyz 173 1.010660 6 N dyz Vector 190 Occ=0.000000D+00 E= 5.057574D+00 MO Center= -5.8D-01, 9.0D-02, -3.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.398502 3 N s 184 2.272868 7 N s 69 1.618716 3 N px 10 -1.468525 1 C s 78 1.421425 3 N dxz 84 -1.376185 3 N dxz 12 -1.147007 1 C py 185 -0.833655 7 N px 87 -0.747508 3 N dzz 114 -0.744577 4 C dyy Vector 191 Occ=0.000000D+00 E= 5.078071D+00 MO Center= 2.8D-01, 1.1D-01, 1.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.767531 7 N s 68 2.351808 3 N s 97 -2.028250 4 C s 157 1.655182 6 N py 10 -1.488200 1 C s 188 -1.367721 7 N s 159 1.193440 6 N s 186 1.173025 7 N py 225 -1.167156 10 H s 126 1.102230 5 O s Vector 192 Occ=0.000000D+00 E= 5.090399D+00 MO Center= 4.4D-01, 1.6D-01, 3.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.005400 7 N s 184 1.842307 7 N s 159 1.705000 6 N s 157 1.575956 6 N py 155 -1.429107 6 N s 186 1.372485 7 N py 68 1.292694 3 N s 97 -1.031615 4 C s 126 1.019216 5 O s 165 -0.988171 6 N dxz Vector 193 Occ=0.000000D+00 E= 5.114280D+00 MO Center= -4.3D-02, 2.6D-01, -6.9D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.279672 1 C s 184 -2.285151 7 N s 215 1.972773 9 H s 155 -1.947137 6 N s 65 1.334589 3 N px 188 -1.338306 7 N s 97 1.302133 4 C s 159 1.301095 6 N s 84 -1.079180 3 N dxz 185 1.083495 7 N px Vector 194 Occ=0.000000D+00 E= 5.121466D+00 MO Center= -6.1D-01, -9.9D-01, -8.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.392887 3 N s 97 -1.885215 4 C s 12 -1.402593 1 C py 69 1.216457 3 N px 64 -1.031137 3 N s 99 1.015875 4 C py 6 -1.009288 1 C s 36 0.953307 2 O px 24 -0.922261 1 C dxx 82 -0.917637 3 N dxx Vector 195 Occ=0.000000D+00 E= 5.140224D+00 MO Center= 6.4D-01, 3.4D-01, 5.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.687896 6 N s 170 -2.092098 6 N dxy 68 -2.066973 3 N s 157 1.781562 6 N py 126 1.547437 5 O s 98 -1.538582 4 C px 14 -1.401813 1 C s 156 -1.359133 6 N px 93 -1.347038 4 C s 101 1.225433 4 C s Vector 196 Occ=0.000000D+00 E= 5.207329D+00 MO Center= -3.3D-01, 2.1D+00, -6.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.486551 5 O pz 121 -1.201918 5 O pz 129 -0.873745 5 O pz 97 0.774961 4 C s 10 0.610365 1 C s 184 -0.600703 7 N s 101 0.515004 4 C s 133 0.503745 5 O pz 171 0.494002 6 N dxz 84 -0.483945 3 N dxz Vector 197 Occ=0.000000D+00 E= 5.236576D+00 MO Center= -2.6D-01, 1.6D-01, -9.0D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.010556 7 N s 83 -2.727218 3 N dxy 99 -2.112576 4 C py 126 1.882911 5 O s 170 -1.748088 6 N dxy 12 -1.609679 1 C py 77 1.536122 3 N dxy 199 -1.398154 7 N dxy 157 1.366850 6 N py 155 -1.316346 6 N s Vector 198 Occ=0.000000D+00 E= 5.276863D+00 MO Center= 8.1D-01, -1.6D-01, 5.8D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.010119 6 N s 184 -5.905024 7 N s 159 -2.735654 6 N s 186 -2.588944 7 N py 39 2.085334 2 O s 12 2.045255 1 C py 188 1.835235 7 N s 199 1.733484 7 N dxy 190 1.417354 7 N py 11 1.340858 1 C px Vector 199 Occ=0.000000D+00 E= 5.305705D+00 MO Center= 9.1D-01, 1.9D-01, 7.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.074381 6 N s 99 1.968120 4 C py 184 -1.877128 7 N s 101 1.507005 4 C s 186 -1.392009 7 N py 156 -1.270353 6 N px 130 -1.227574 5 O s 170 -1.192669 6 N dxy 14 -1.156743 1 C s 188 1.106350 7 N s Vector 200 Occ=0.000000D+00 E= 5.360390D+00 MO Center= -4.7D-01, -6.5D-01, -5.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.661358 7 N s 188 2.838236 7 N s 159 -2.707715 6 N s 101 2.440933 4 C s 11 -2.291566 1 C px 97 2.281909 4 C s 14 -1.935477 1 C s 185 -1.812924 7 N px 93 -1.704843 4 C s 83 1.616239 3 N dxy Vector 201 Occ=0.000000D+00 E= 5.389317D+00 MO Center= -3.5D-01, 1.1D+00, -5.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.020122 1 C s 188 -1.967792 7 N s 159 1.397507 6 N s 6 -1.289205 1 C s 14 1.235227 1 C s 24 -1.205623 1 C dxx 216 -1.104108 9 H s 68 1.078261 3 N s 70 -1.068894 3 N py 123 -1.050874 5 O px Vector 202 Occ=0.000000D+00 E= 5.598088D+00 MO Center= 8.0D-01, -4.1D-01, 5.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.010792 7 N s 159 3.423923 6 N s 155 -3.285920 6 N s 188 -3.205037 7 N s 25 2.549590 1 C dxy 97 -2.388259 4 C s 101 -2.292141 4 C s 180 -1.855893 7 N s 14 1.598745 1 C s 225 1.576501 10 H s Vector 203 Occ=0.000000D+00 E= 5.721348D+00 MO Center= 2.0D-02, 2.9D-02, 7.6D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.417738 6 N s 215 -2.394980 9 H s 72 -2.091452 3 N s 112 1.957129 4 C dxy 184 -1.869639 7 N s 225 1.758050 10 H s 152 -1.635889 6 N px 65 -1.610159 3 N px 68 1.499899 3 N s 10 1.392033 1 C s Vector 204 Occ=0.000000D+00 E= 5.786116D+00 MO Center= 1.8D-02, -3.4D-02, 9.2D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.723786 7 N s 112 -2.184653 4 C dxy 25 -1.628298 1 C dxy 98 1.634378 4 C px 159 -1.621704 6 N s 83 1.436552 3 N dxy 170 1.425144 6 N dxy 156 1.389326 6 N px 94 1.376700 4 C px 66 1.272608 3 N py Vector 205 Occ=0.000000D+00 E= 5.814330D+00 MO Center= -1.2D-01, -5.3D-01, 1.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.436614 7 N s 12 -1.278833 1 C py 114 1.261864 4 C dyy 38 1.079393 2 O pz 82 -1.050432 3 N dxx 25 -1.029224 1 C dxy 112 -1.017822 4 C dxy 205 -1.000564 8 H s 97 -0.971007 4 C s 215 0.913553 9 H s Vector 206 Occ=0.000000D+00 E= 5.950866D+00 MO Center= -5.9D-02, -6.8D-01, 1.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.208916 6 N s 27 -1.942880 1 C dyy 7 1.746244 1 C px 11 1.656773 1 C px 184 -1.579026 7 N s 112 1.548914 4 C dxy 188 -1.506397 7 N s 68 1.399818 3 N s 181 1.337653 7 N px 170 1.262646 6 N dxy Vector 207 Occ=0.000000D+00 E= 5.989602D+00 MO Center= 1.5D-02, 3.5D-01, 2.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.915486 3 N s 225 3.005757 10 H s 215 -2.946082 9 H s 155 -2.290655 6 N s 82 1.920556 3 N dxx 170 -1.923076 6 N dxy 156 -1.716508 6 N px 159 1.596091 6 N s 226 1.440208 10 H s 160 -1.409527 6 N px Vector 208 Occ=0.000000D+00 E= 6.217385D+00 MO Center= -5.0D-01, -1.6D+00, -6.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -1.902577 2 O py 25 1.854952 1 C dxy 27 1.579897 1 C dyy 155 -1.573845 6 N s 8 -1.486154 1 C py 68 -1.342532 3 N s 33 1.088900 2 O py 7 -1.035771 1 C px 93 1.035104 4 C s 205 -0.951028 8 H s Vector 209 Occ=0.000000D+00 E= 6.589057D+00 MO Center= -3.2D-01, 1.8D+00, -6.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.435997 4 C dyy 95 2.880957 4 C py 124 2.398047 5 O py 93 2.123876 4 C s 112 -1.726427 4 C dxy 143 -1.705179 5 O dyy 126 -1.610191 5 O s 155 -1.546869 6 N s 128 1.453514 5 O py 25 -1.387336 1 C dxy Vector 210 Occ=0.000000D+00 E= 6.844522D+00 MO Center= -4.0D-01, 2.3D+00, -7.4D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.869975 5 O dxz 142 -0.977471 5 O dxz 113 0.497483 4 C dxz 138 0.444821 5 O dyz 144 -0.233005 5 O dyz 86 0.218153 3 N dyz 173 -0.168854 6 N dyz 49 0.162690 2 O dxz 159 -0.161488 6 N s 139 0.151679 5 O dzz Vector 211 Occ=0.000000D+00 E= 6.896940D+00 MO Center= -7.3D-01, -1.7D+00, -1.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.310894 2 O dxz 25 -0.992702 1 C dxy 55 -0.819151 2 O dxz 12 0.622369 1 C py 52 -0.619920 2 O dzz 48 -0.600828 2 O dxy 188 -0.512457 7 N s 47 0.493966 2 O dxx 54 0.468328 2 O dxy 58 0.449931 2 O dzz Vector 212 Occ=0.000000D+00 E= 6.906691D+00 MO Center= -4.2D-01, 2.0D+00, -8.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.184094 4 C dyy 134 -0.902826 5 O dxx 112 -0.887121 4 C dxy 139 0.859444 5 O dzz 126 -0.826939 5 O s 95 0.748132 4 C py 145 -0.607092 5 O dzz 159 0.590701 6 N s 85 0.572019 3 N dyy 93 0.562972 4 C s Vector 213 Occ=0.000000D+00 E= 7.018414D+00 MO Center= -7.5D-01, -2.0D+00, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.324427 2 O s 49 -1.298654 2 O dxz 51 -1.129845 2 O dyz 55 0.955327 2 O dxz 42 0.855027 2 O pz 57 0.820514 2 O dyz 205 -0.802030 8 H s 68 0.763039 3 N s 25 -0.687767 1 C dxy 27 -0.605584 1 C dyy Vector 214 Occ=0.000000D+00 E= 7.090122D+00 MO Center= -4.1D-01, 2.2D+00, -7.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.922053 5 O dyz 144 -1.434371 5 O dyz 115 -1.043798 4 C dyz 184 0.654504 7 N s 129 0.537097 5 O pz 136 -0.443902 5 O dxz 142 0.331964 5 O dxz 68 -0.320294 3 N s 84 -0.321484 3 N dxz 39 -0.311020 2 O s Vector 215 Occ=0.000000D+00 E= 7.133153D+00 MO Center= -7.5D-01, -2.1D+00, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.147547 2 O s 27 -1.527175 1 C dyy 48 -1.519267 2 O dxy 54 1.384340 2 O dxy 184 1.153661 7 N s 40 1.039590 2 O px 205 -0.860500 8 H s 25 0.769388 1 C dxy 180 -0.747774 7 N s 24 0.676238 1 C dxx Vector 216 Occ=0.000000D+00 E= 7.267367D+00 MO Center= -6.9D-01, -1.4D+00, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.731926 2 O s 126 1.522602 5 O s 6 -1.414549 1 C s 25 -1.291553 1 C dxy 159 -1.262861 6 N s 41 1.255363 2 O py 12 1.244241 1 C py 24 -1.245120 1 C dxx 205 -1.185227 8 H s 27 -0.996971 1 C dyy Vector 217 Occ=0.000000D+00 E= 7.304649D+00 MO Center= -3.9D-01, 2.4D+00, -7.3D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.609139 4 C dxy 135 -1.770464 5 O dxy 141 1.677254 5 O dxy 127 -0.979307 5 O px 184 -0.784553 7 N s 111 -0.684509 4 C dxx 151 0.623829 6 N s 64 -0.619163 3 N s 68 0.600211 3 N s 39 -0.582778 2 O s Vector 218 Occ=0.000000D+00 E= 7.345034D+00 MO Center= -4.8D-01, 1.2D+00, -8.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.367561 5 O s 39 -3.458011 2 O s 99 -2.888090 4 C py 114 -2.847180 4 C dyy 128 -2.767812 5 O py 184 2.377333 7 N s 12 -1.996975 1 C py 159 -1.984633 6 N s 93 -1.664294 4 C s 111 -1.649600 4 C dxx Vector 219 Occ=0.000000D+00 E= 7.429171D+00 MO Center= -7.5D-01, -1.9D+00, -1.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.957343 2 O s 126 -2.768657 5 O s 41 2.502428 2 O py 12 2.115299 1 C py 27 -1.715094 1 C dyy 14 1.648336 1 C s 101 -1.545783 4 C s 99 1.448044 4 C py 6 -1.396962 1 C s 11 1.355235 1 C px Vector 220 Occ=0.000000D+00 E= 8.783963D+00 MO Center= -2.0D-01, -8.0D-01, -1.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.963736 1 C s 6 5.517821 1 C s 97 3.493195 4 C s 18 -3.077383 1 C dxx 23 -3.079639 1 C dzz 21 -3.045132 1 C dyy 24 -3.002386 1 C dxx 27 -2.974592 1 C dyy 29 -2.883926 1 C dzz 188 -1.990214 7 N s Vector 221 Occ=0.000000D+00 E= 8.868690D+00 MO Center= -1.3D-01, 1.1D+00, -4.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.832427 4 C s 93 5.474551 4 C s 159 -3.719548 6 N s 114 -3.196321 4 C dyy 188 3.155832 7 N s 108 -3.050922 4 C dyy 110 -3.015092 4 C dzz 105 -2.984833 4 C dxx 116 -2.815249 4 C dzz 111 -2.772386 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.272514D+01 MO Center= 1.1D+00, -1.9D-01, 7.9D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.089918 7 N s 155 -5.868173 6 N s 188 -5.085608 7 N s 180 4.948113 7 N s 159 4.489380 6 N s 151 -3.846162 6 N s 14 2.816875 1 C s 101 -2.555307 4 C s 197 -2.513056 7 N dzz 192 -2.499630 7 N dxx Vector 223 Occ=0.000000D+00 E= 1.280074D+01 MO Center= -9.4D-01, 1.4D-01, -5.0D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.359287 3 N s 64 6.506279 3 N s 81 -3.266714 3 N dzz 79 -3.225506 3 N dyy 76 -3.201214 3 N dxx 82 -2.969040 3 N dxx 85 -2.893362 3 N dyy 87 -2.778216 3 N dzz 72 -1.942162 3 N s 60 -1.882048 3 N s Vector 224 Occ=0.000000D+00 E= 1.286947D+01 MO Center= 1.1D+00, 5.9D-02, 8.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.266065 6 N s 155 5.025282 6 N s 180 4.600345 7 N s 184 4.003183 7 N s 166 -2.545049 6 N dyy 168 -2.501783 6 N dzz 163 -2.460668 6 N dxx 172 -2.152956 6 N dyy 195 -2.134572 7 N dyy 169 -2.073520 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.768263D+01 MO Center= -7.2D-01, -1.5D+00, -1.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.073885 2 O s 39 5.998859 2 O s 47 -3.073354 2 O dxx 50 -3.063448 2 O dyy 122 3.075612 5 O s 52 -3.057457 2 O dzz 56 -2.583783 2 O dyy 53 -2.566311 2 O dxx 58 -2.569094 2 O dzz 43 -2.502226 2 O s Vector 226 Occ=0.000000D+00 E= 1.776994D+01 MO Center= -4.6D-01, 1.7D+00, -8.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.665096 5 O s 122 6.856957 5 O s 39 -3.321793 2 O s 137 -3.076940 5 O dyy 134 -3.057200 5 O dxx 139 -3.063514 5 O dzz 35 -2.913602 2 O s 140 -2.712166 5 O dxx 145 -2.702254 5 O dzz 99 -2.670620 4 C py Vector 227 Occ=0.000000D+00 E= 3.575696D+01 MO Center= -1.2D-01, 1.0D+00, -3.9D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.749910 4 C s 93 4.981870 4 C s 89 -4.382700 4 C s 159 -4.325956 6 N s 188 3.624757 7 N s 111 -3.243487 4 C dxx 116 -3.219429 4 C dzz 114 -3.195160 4 C dyy 110 -2.763952 4 C dzz 105 -2.667526 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.582236D+01 MO Center= -1.9D-01, -7.9D-01, -1.7D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.240737 1 C s 6 5.077496 1 C s 97 4.602041 4 C s 2 -4.392487 1 C s 29 -3.242068 1 C dzz 27 -3.150602 1 C dyy 24 -3.038973 1 C dxx 23 -2.769988 1 C dzz 188 -2.728465 7 N s 18 -2.658656 1 C dxx Vector 229 Occ=0.000000D+00 E= 5.022686D+01 MO Center= 7.8D-01, -3.1D-01, 5.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.959783 7 N s 180 4.195884 7 N s 176 -3.496331 7 N s 188 -3.465067 7 N s 155 3.028361 6 N s 68 2.869491 3 N s 151 2.739452 6 N s 147 -2.168135 6 N s 201 -2.172559 7 N dyy 203 -2.119469 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.113976D+01 MO Center= 4.7D-01, -4.3D-02, 4.3D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.734816 7 N s 155 -5.905710 6 N s 188 -5.210135 7 N s 68 -5.092603 3 N s 159 4.310087 6 N s 180 2.960620 7 N s 101 -2.825426 4 C s 176 -2.751204 7 N s 14 2.607586 1 C s 64 -2.620490 3 N s Vector 231 Occ=0.000000D+00 E= 5.127843D+01 MO Center= -7.2D-02, 3.5D-01, 1.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.922122 3 N s 155 -5.752961 6 N s 159 4.257509 6 N s 64 3.716824 3 N s 60 -3.402349 3 N s 151 -3.148495 6 N s 147 2.967962 6 N s 72 -2.528730 3 N s 82 -2.509149 3 N dxx 85 -2.364572 3 N dyy Vector 232 Occ=0.000000D+00 E= 6.705553D+01 MO Center= -5.1D-01, 9.9D-01, -9.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.131637 5 O s 122 4.251160 5 O s 118 -3.607892 5 O s 39 3.155144 2 O s 35 2.972153 2 O s 31 -2.413848 2 O s 117 2.258188 5 O s 140 -2.126303 5 O dxx 145 -2.123187 5 O dzz 143 -2.062737 5 O dyy Vector 233 Occ=0.000000D+00 E= 6.739338D+01 MO Center= -6.6D-01, -7.9D-01, -1.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.047154 2 O s 126 -5.112647 5 O s 35 4.282891 2 O s 31 -3.636065 2 O s 184 -2.863468 7 N s 122 -2.704910 5 O s 118 2.425619 5 O s 43 -2.383729 2 O s 30 2.264379 2 O s 53 -2.173644 2 O dxx center of mass -------------- x = -0.12503377 y = 0.09007692 z = -0.04157245 moments of inertia (a.u.) ------------------ 804.535614872766 -47.864474787493 -20.388497187668 -47.864474787493 239.809962238975 -0.072470540361 -20.388497187668 -0.072470540361 1036.261068145036 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.242657 3.315409 3.315409 -6.873476 1 0 1 0 -1.180052 -2.184620 -2.184620 3.189188 1 0 0 1 0.378223 1.035435 1.035435 -1.692648 2 2 0 0 -25.429344 -79.258883 -79.258883 133.088422 2 1 1 0 4.443484 -12.590827 -12.590827 29.625138 2 1 0 1 -0.082236 -5.580692 -5.580692 11.079148 2 0 2 0 -34.502618 -225.338091 -225.338091 416.173563 2 0 1 1 -2.857306 0.185066 0.185066 -3.227438 2 0 0 2 -29.108350 -16.068849 -16.068849 3.029347 Line search: step= 1.00 grad=-4.7D-04 hess= 1.7D-05 energy= -392.702955 mode=restrict new step= 4.00 predicted energy= -392.704120 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 10 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.23592124 -1.00065114 0.01176610 2 O 8.0000 -0.83461265 -2.18273806 -0.07800272 3 N 7.0000 -0.98150433 0.15565963 -0.08405415 4 C 6.0000 -0.11315941 1.24656946 -0.07122047 5 O 8.0000 -0.36661291 2.43385461 -0.09269125 6 N 7.0000 1.08811689 0.60845398 0.10954927 7 N 7.0000 1.01034379 -0.77366676 0.09464301 8 H 1.0000 -0.48589464 -2.78127539 0.57914108 9 H 1.0000 -1.95783843 0.21718341 -0.30401599 10 H 1.0000 1.97608887 1.07685838 0.10253394 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.5958769323 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -8.2264274178 3.6478072865 -0.9517644618 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 1056.3 Time prior to 1st pass: 1056.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.6911596830 -6.95D+02 1.25D-03 8.74D-02 1063.4 d= 0,ls=0.0,diis 2 -392.7032921888 -1.21D-02 2.79D-04 2.45D-03 1070.7 d= 0,ls=0.0,diis 3 -392.7037812809 -4.89D-04 8.32D-05 6.84D-04 1077.7 d= 0,ls=0.0,diis 4 -392.7038401670 -5.89D-05 4.45D-05 1.97D-04 1085.1 d= 0,ls=0.0,diis 5 -392.7038620151 -2.18D-05 1.17D-05 9.45D-06 1092.4 d= 0,ls=0.0,diis 6 -392.7038631799 -1.16D-06 4.89D-06 2.00D-06 1099.6 d= 0,ls=0.0,diis 7 -392.7038634207 -2.41D-07 1.75D-06 8.73D-08 1107.0 Total DFT energy = -392.703863420733 One electron energy = -1134.299772616898 Coulomb energy = 488.827975381857 Exchange-Corr. energy = -49.827943117987 Nuclear repulsion energy = 302.595876932296 Numeric. integr. density = 51.999994474793 Total iterative time = 50.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970043D+01 MO Center= -8.3D-01, -2.2D+00, -7.8D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553993 2 O s 31 0.464377 2 O s 39 0.025269 2 O s Vector 2 Occ=2.000000D+00 E=-1.960258D+01 MO Center= -3.7D-01, 2.4D+00, -9.3D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553998 5 O s 118 0.464473 5 O s 126 0.028518 5 O s Vector 3 Occ=2.000000D+00 E=-1.482427D+01 MO Center= 1.1D+00, 6.1D-01, 1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560356 6 N s 147 0.458804 6 N s 155 0.038701 6 N s Vector 4 Occ=2.000000D+00 E=-1.481811D+01 MO Center= -9.8D-01, 1.6D-01, -8.4D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560346 3 N s 60 0.458808 3 N s 68 0.036972 3 N s Vector 5 Occ=2.000000D+00 E=-1.479582D+01 MO Center= 1.0D+00, -7.7D-01, 9.5D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560353 7 N s 176 0.458790 7 N s 184 0.041966 7 N s 188 -0.029093 7 N s Vector 6 Occ=2.000000D+00 E=-1.069319D+01 MO Center= -2.4D-01, -1.0D+00, 1.2D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566468 1 C s 2 0.453247 1 C s 10 0.068739 1 C s 6 0.028002 1 C s Vector 7 Occ=2.000000D+00 E=-1.069092D+01 MO Center= -1.1D-01, 1.2D+00, -7.1D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566508 4 C s 89 0.453283 4 C s 97 0.067458 4 C s 93 0.026998 4 C s Vector 8 Occ=2.000000D+00 E=-1.260545D+00 MO Center= -4.1D-01, -1.4D+00, 1.8D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.402315 2 O s 39 0.251040 2 O s 6 0.211002 1 C s 64 0.151052 3 N s 180 0.149768 7 N s 31 -0.137784 2 O s 151 0.130760 6 N s 10 0.097363 1 C s 93 0.090459 4 C s 2 -0.088802 1 C s Vector 9 Occ=2.000000D+00 E=-1.209299D+00 MO Center= -7.8D-02, 2.1D-02, 3.6D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.279622 2 O s 151 -0.237745 6 N s 122 -0.204049 5 O s 39 0.202611 2 O s 93 -0.203463 4 C s 64 -0.164653 3 N s 126 -0.153119 5 O s 180 -0.144218 7 N s 31 -0.095700 2 O s 89 0.085841 4 C s Vector 10 Occ=2.000000D+00 E=-1.145775D+00 MO Center= -5.4D-02, 1.3D+00, -4.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.407140 5 O s 126 0.272176 5 O s 180 -0.197073 7 N s 151 -0.148468 6 N s 118 -0.140178 5 O s 93 0.130327 4 C s 35 0.113714 2 O s 95 0.111406 4 C py 91 0.094341 4 C py 124 -0.091572 5 O py Vector 11 Occ=2.000000D+00 E=-1.044798D+00 MO Center= -3.4D-01, 1.3D-01, -4.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.425343 3 N s 151 -0.223732 6 N s 68 0.181226 3 N s 180 -0.175075 7 N s 60 -0.145691 3 N s 155 -0.119575 6 N s 184 -0.095116 7 N s 59 -0.093836 3 N s 122 -0.083541 5 O s 147 0.078943 6 N s Vector 12 Occ=2.000000D+00 E=-9.450608D-01 MO Center= 5.6D-01, 1.5D-02, 5.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.308950 6 N s 180 -0.287367 7 N s 6 -0.220073 1 C s 155 0.149327 6 N s 122 -0.141340 5 O s 93 0.135331 4 C s 184 -0.119882 7 N s 35 0.108390 2 O s 147 -0.104206 6 N s 181 0.100721 7 N px Vector 13 Occ=2.000000D+00 E=-7.734941D-01 MO Center= -2.0D-01, -4.5D-01, 1.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.205207 4 C s 37 -0.179765 2 O py 66 0.152589 3 N py 6 -0.142520 1 C s 152 -0.137113 6 N px 7 0.128493 1 C px 33 -0.121173 2 O py 225 -0.117147 10 H s 151 -0.116560 6 N s 41 -0.115010 2 O py Vector 14 Occ=2.000000D+00 E=-7.559782D-01 MO Center= -2.2D-01, -2.0D-01, -1.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.233896 1 C s 180 -0.169335 7 N s 93 0.161192 4 C s 65 0.153675 3 N px 37 0.139656 2 O py 215 -0.139224 9 H s 152 -0.134581 6 N px 64 -0.132529 3 N s 68 -0.122837 3 N s 153 0.119115 6 N py Vector 15 Occ=2.000000D+00 E=-6.691870D-01 MO Center= -4.1D-01, -4.3D-01, -2.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.207211 1 C py 66 -0.192027 3 N py 93 -0.163906 4 C s 4 0.135029 1 C py 62 -0.126442 3 N py 126 0.125887 5 O s 37 -0.123844 2 O py 182 0.124458 7 N py 122 0.121131 5 O s 65 0.115619 3 N px Vector 16 Occ=2.000000D+00 E=-6.397195D-01 MO Center= 6.5D-02, -6.0D-01, 4.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.189797 6 N py 38 0.145992 2 O pz 37 -0.139827 2 O py 182 -0.136353 7 N py 205 0.129087 8 H s 39 -0.127984 2 O s 149 0.124814 6 N py 6 0.118872 1 C s 181 -0.113856 7 N px 35 -0.105372 2 O s Vector 17 Occ=2.000000D+00 E=-5.971456D-01 MO Center= -1.8D-01, -5.9D-02, -2.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.152746 4 C px 67 -0.139855 3 N pz 9 -0.134055 1 C pz 215 0.125348 9 H s 152 -0.123583 6 N px 154 -0.117184 6 N pz 65 -0.115557 3 N px 38 -0.109231 2 O pz 183 -0.109633 7 N pz 71 -0.103800 3 N pz Vector 18 Occ=2.000000D+00 E=-5.879626D-01 MO Center= 1.8D-01, 2.9D-01, -8.5D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.212481 6 N px 65 0.187615 3 N px 225 0.170333 10 H s 148 0.142251 6 N px 61 0.123984 3 N px 94 -0.124376 4 C px 69 0.117393 3 N px 224 0.113649 10 H s 215 -0.110503 9 H s 156 0.109691 6 N px Vector 19 Occ=2.000000D+00 E=-5.340795D-01 MO Center= -4.2D-01, -5.9D-01, -1.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.217108 2 O pz 39 -0.195479 2 O s 36 0.168808 2 O px 42 0.165939 2 O pz 34 0.147468 2 O pz 35 -0.135832 2 O s 40 0.127636 2 O px 96 -0.123964 4 C pz 124 0.117773 5 O py 32 0.115776 2 O px Vector 20 Occ=2.000000D+00 E=-5.270772D-01 MO Center= -3.4D-01, 1.6D+00, -5.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.288872 5 O s 124 0.282198 5 O py 122 0.220952 5 O s 120 0.199626 5 O py 95 -0.182681 4 C py 93 -0.180459 4 C s 128 0.179084 5 O py 38 -0.124827 2 O pz 91 -0.120098 4 C py 42 -0.103296 2 O pz Vector 21 Occ=2.000000D+00 E=-4.792433D-01 MO Center= -5.5D-01, -1.1D+00, -3.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.326571 2 O px 40 0.283089 2 O px 32 0.220559 2 O px 39 -0.118427 2 O s 9 -0.106482 1 C pz 125 0.106157 5 O pz 96 0.097308 4 C pz 42 -0.092607 2 O pz 129 0.089726 5 O pz 124 -0.088055 5 O py Vector 22 Occ=2.000000D+00 E=-4.343936D-01 MO Center= 2.8D-01, 2.4D-01, -3.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.213096 5 O pz 183 -0.193616 7 N pz 129 0.181497 5 O pz 187 -0.156415 7 N pz 154 -0.148081 6 N pz 121 0.142785 5 O pz 96 0.133291 4 C pz 180 0.130254 7 N s 158 -0.125364 6 N pz 38 0.124395 2 O pz Vector 23 Occ=2.000000D+00 E=-4.256503D-01 MO Center= 6.6D-01, -1.6D-01, 8.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.238696 7 N px 180 0.218252 7 N s 184 0.211430 7 N s 185 0.192930 7 N px 177 0.168511 7 N px 123 0.147139 5 O px 182 -0.146964 7 N py 6 -0.128156 1 C s 127 0.124968 5 O px 186 -0.120653 7 N py Vector 24 Occ=2.000000D+00 E=-3.955431D-01 MO Center= -4.0D-01, 1.3D-01, -1.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.318574 3 N pz 71 0.287955 3 N pz 63 0.205438 3 N pz 154 -0.201563 6 N pz 158 -0.183458 6 N pz 150 -0.129336 6 N pz 38 -0.124933 2 O pz 125 -0.117620 5 O pz 42 -0.114887 2 O pz 9 0.103126 1 C pz Vector 25 Occ=2.000000D+00 E=-3.552203D-01 MO Center= -1.3D-01, 1.6D+00, -5.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.362155 5 O px 127 0.329215 5 O px 119 0.245893 5 O px 159 -0.174126 6 N s 184 -0.160031 7 N s 112 0.143116 4 C dxy 66 0.130176 3 N py 182 0.105324 7 N py 152 0.094440 6 N px 181 -0.094061 7 N px Vector 26 Occ=2.000000D+00 E=-2.961448D-01 MO Center= 2.9D-01, 3.9D-01, 2.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 -0.245612 6 N pz 154 -0.237198 6 N pz 125 0.226380 5 O pz 183 0.217817 7 N pz 187 0.211537 7 N pz 129 0.209467 5 O pz 9 0.172317 1 C pz 13 0.160848 1 C pz 150 -0.154974 6 N pz 121 0.152133 5 O pz Vector 27 Occ=0.000000D+00 E=-1.455945D-02 MO Center= -9.0D-01, -2.4D+00, 8.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 -1.697784 8 H s 101 1.552429 4 C s 188 1.554419 7 N s 16 -1.361627 1 C py 14 -1.244525 1 C s 72 1.009139 3 N s 217 -0.861185 9 H s 103 -0.533377 4 C py 159 -0.347033 6 N s 73 -0.309015 3 N px Vector 28 Occ=0.000000D+00 E= 6.015991D-03 MO Center= 2.3D-01, -1.9D-02, -3.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.535193 10 H s 217 1.361655 9 H s 207 -1.341325 8 H s 188 -1.044164 7 N s 16 -0.780420 1 C py 160 -0.708614 6 N px 72 -0.559861 3 N s 161 -0.547354 6 N py 73 0.521665 3 N px 226 0.523822 10 H s Vector 29 Occ=0.000000D+00 E= 1.222669D-02 MO Center= 1.3D-01, 4.4D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.224197 9 H s 227 -2.137250 10 H s 188 1.890488 7 N s 73 1.532511 3 N px 160 1.498562 6 N px 14 -1.469410 1 C s 159 -1.201019 6 N s 101 1.052842 4 C s 216 0.768706 9 H s 226 -0.730775 10 H s Vector 30 Occ=0.000000D+00 E= 4.029131D-02 MO Center= -2.5D-01, -5.7D-01, 2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.234869 1 C py 14 2.027610 1 C s 72 -1.659060 3 N s 17 1.411668 1 C pz 97 1.182299 4 C s 104 0.873384 4 C pz 103 0.800369 4 C py 75 -0.773515 3 N pz 160 0.749607 6 N px 43 0.696495 2 O s Vector 31 Occ=0.000000D+00 E= 4.883629D-02 MO Center= 6.3D-02, -3.6D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.635601 1 C s 101 4.954598 4 C s 72 -2.909837 3 N s 188 -2.915541 7 N s 10 1.818288 1 C s 159 -1.677944 6 N s 97 1.467030 4 C s 217 -1.416384 9 H s 227 -1.382154 10 H s 207 -1.287873 8 H s Vector 32 Occ=0.000000D+00 E= 5.867175D-02 MO Center= -4.4D-01, 8.8D-01, -4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 2.486483 4 C py 16 2.222054 1 C py 130 -2.202637 5 O s 15 1.672525 1 C px 188 -1.045733 7 N s 207 1.024653 8 H s 14 0.989191 1 C s 227 -0.911251 10 H s 159 0.871030 6 N s 97 0.732263 4 C s Vector 33 Occ=0.000000D+00 E= 6.111141D-02 MO Center= 1.3D-01, -6.5D-01, 2.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -4.753226 7 N s 15 4.346501 1 C px 72 2.736251 3 N s 159 2.039037 6 N s 101 -1.890814 4 C s 16 -1.852993 1 C py 217 1.798040 9 H s 102 -1.637297 4 C px 74 -1.334968 3 N py 130 1.102411 5 O s Vector 34 Occ=0.000000D+00 E= 6.514273D-02 MO Center= -3.8D-01, -3.8D-01, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -3.041377 3 N s 14 2.882347 1 C s 101 2.341652 4 C s 103 -2.238216 4 C py 43 -1.653128 2 O s 207 -1.603103 8 H s 15 -1.495853 1 C px 159 -1.409329 6 N s 130 1.301989 5 O s 10 1.264503 1 C s Vector 35 Occ=0.000000D+00 E= 7.924505D-02 MO Center= -2.8D-01, 2.0D-01, 6.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -4.257676 4 C s 14 3.926131 1 C s 16 3.472104 1 C py 72 -1.989583 3 N s 104 -1.879230 4 C pz 188 -1.823816 7 N s 159 1.746290 6 N s 17 1.576572 1 C pz 103 1.110006 4 C py 190 -0.973053 7 N py Vector 36 Occ=0.000000D+00 E= 8.710179D-02 MO Center= -1.1D-01, 8.4D-01, -5.4D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.447002 1 C py 14 -2.201855 1 C s 72 -2.043954 3 N s 43 1.986821 2 O s 207 1.619859 8 H s 104 -1.460864 4 C pz 103 -1.447059 4 C py 130 1.434162 5 O s 188 1.162138 7 N s 102 -1.040253 4 C px Vector 37 Occ=0.000000D+00 E= 9.933772D-02 MO Center= -1.9D-01, -1.7D-01, 4.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -5.893250 4 C s 72 5.779541 3 N s 14 5.579489 1 C s 188 -5.580793 7 N s 159 4.361349 6 N s 103 3.732825 4 C py 207 -2.942547 8 H s 16 -2.827145 1 C py 102 2.805995 4 C px 160 -2.237084 6 N px Vector 38 Occ=0.000000D+00 E= 1.085586D-01 MO Center= -2.0D-01, 8.7D-01, 1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.886957 6 N s 14 7.492386 1 C s 102 -6.837187 4 C px 101 -6.563109 4 C s 72 -4.178395 3 N s 217 -3.496753 9 H s 227 3.148710 10 H s 15 -2.801615 1 C px 103 2.248639 4 C py 43 -2.047128 2 O s Vector 39 Occ=0.000000D+00 E= 1.191328D-01 MO Center= 1.6D-01, -7.1D-01, 2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.519251 4 C s 14 -17.623289 1 C s 188 14.980537 7 N s 159 -11.949419 6 N s 16 -10.881780 1 C py 103 -7.895639 4 C py 190 3.779045 7 N py 161 3.641049 6 N py 207 -3.092634 8 H s 43 -2.887290 2 O s Vector 40 Occ=0.000000D+00 E= 1.344022D-01 MO Center= -1.3D-01, 6.9D-03, -8.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.374867 4 C s 14 -5.116623 1 C s 16 -3.301197 1 C py 73 -2.868827 3 N px 103 -2.411810 4 C py 160 -1.574193 6 N px 10 1.500994 1 C s 217 -1.072755 9 H s 216 -1.060441 9 H s 226 0.938413 10 H s Vector 41 Occ=0.000000D+00 E= 1.421235D-01 MO Center= -2.4D+00, 2.3D-01, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.816204 1 C s 159 7.221382 6 N s 101 -6.352732 4 C s 73 -5.848029 3 N px 16 5.707583 1 C py 217 -4.609496 9 H s 188 -4.253800 7 N s 72 -3.213882 3 N s 103 3.033453 4 C py 10 2.945599 1 C s Vector 42 Occ=0.000000D+00 E= 1.451459D-01 MO Center= 1.2D+00, 6.2D-01, -1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.067947 1 C s 101 -7.690941 4 C s 188 5.616112 7 N s 159 -5.415679 6 N s 161 5.204454 6 N py 160 4.100995 6 N px 190 2.823609 7 N py 227 -2.742388 10 H s 73 2.429034 3 N px 103 2.390207 4 C py Vector 43 Occ=0.000000D+00 E= 1.545905D-01 MO Center= 1.6D+00, 3.3D-01, -3.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.323019 4 C s 188 -6.493414 7 N s 159 5.212461 6 N s 160 3.843936 6 N px 14 -3.690848 1 C s 190 -3.285657 7 N py 227 -3.235847 10 H s 73 2.426327 3 N px 161 -2.424049 6 N py 10 2.274822 1 C s Vector 44 Occ=0.000000D+00 E= 1.660458D-01 MO Center= -8.9D-02, -8.7D-01, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.936156 4 C s 16 -8.678973 1 C py 159 -7.542547 6 N s 188 6.419190 7 N s 14 -4.336197 1 C s 103 -4.099021 4 C py 190 3.906925 7 N py 10 2.782344 1 C s 160 -2.585370 6 N px 207 -2.581374 8 H s Vector 45 Occ=0.000000D+00 E= 1.860882D-01 MO Center= 1.1D-01, -8.9D-01, -5.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.203413 4 C s 10 -3.586678 1 C s 14 -3.472147 1 C s 188 -2.519962 7 N s 74 -2.467751 3 N py 102 -2.171602 4 C px 190 -2.157628 7 N py 103 -1.602214 4 C py 159 1.553455 6 N s 72 -1.432735 3 N s Vector 46 Occ=0.000000D+00 E= 1.901628D-01 MO Center= 5.8D-01, -4.4D-01, 7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.771879 4 C s 188 3.780689 7 N s 159 -3.244396 6 N s 189 -3.017618 7 N px 15 2.606294 1 C px 160 2.540923 6 N px 190 2.206948 7 N py 10 -1.893355 1 C s 73 -1.821836 3 N px 206 -1.686597 8 H s Vector 47 Occ=0.000000D+00 E= 2.026506D-01 MO Center= 6.1D-01, -7.1D-01, 5.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.383153 7 N pz 162 2.362704 6 N pz 43 2.262529 2 O s 159 -1.744048 6 N s 46 1.297498 2 O pz 189 1.282381 7 N px 206 -0.846685 8 H s 12 0.744100 1 C py 44 0.735186 2 O px 14 0.724434 1 C s Vector 48 Occ=0.000000D+00 E= 2.095313D-01 MO Center= -3.0D-01, -1.3D-01, 5.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.510701 4 C s 72 -11.450119 3 N s 159 -7.403131 6 N s 97 4.673861 4 C s 16 -3.791501 1 C py 103 -3.400562 4 C py 10 3.214524 1 C s 43 -2.470537 2 O s 190 1.979833 7 N py 216 1.988588 9 H s Vector 49 Occ=0.000000D+00 E= 2.234115D-01 MO Center= -3.0D-01, -4.9D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.515643 1 C py 14 4.264670 1 C s 188 -3.258167 7 N s 97 2.469385 4 C s 17 -2.313271 1 C pz 206 2.210506 8 H s 75 1.990968 3 N pz 159 -1.878462 6 N s 10 1.864012 1 C s 72 -1.847153 3 N s Vector 50 Occ=0.000000D+00 E= 2.311151D-01 MO Center= -3.4D-01, -2.3D-01, -2.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.057008 1 C s 16 5.699282 1 C py 74 5.700641 3 N py 101 -4.275176 4 C s 15 -3.675577 1 C px 190 -3.461052 7 N py 160 3.146611 6 N px 72 -3.043354 3 N s 10 2.627936 1 C s 102 2.493006 4 C px Vector 51 Occ=0.000000D+00 E= 2.410710D-01 MO Center= -2.5D-01, -4.7D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.316319 6 N s 72 -5.533614 3 N s 226 -2.879691 10 H s 101 -2.782480 4 C s 102 -2.613944 4 C px 190 -2.252090 7 N py 161 2.180814 6 N py 17 -2.014630 1 C pz 188 1.991784 7 N s 16 1.861893 1 C py Vector 52 Occ=0.000000D+00 E= 2.469236D-01 MO Center= -1.4D-01, -1.1D+00, 8.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.864193 1 C s 159 -7.386749 6 N s 161 6.013096 6 N py 16 5.862888 1 C py 188 5.558276 7 N s 10 4.521897 1 C s 101 -3.917406 4 C s 15 3.842193 1 C px 73 -3.483029 3 N px 72 -3.291201 3 N s Vector 53 Occ=0.000000D+00 E= 2.627702D-01 MO Center= -2.0D-01, -6.0D-01, 3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 20.942818 6 N s 188 -11.540658 7 N s 190 -8.648789 7 N py 101 -8.496507 4 C s 16 8.099423 1 C py 14 6.617092 1 C s 72 -5.583896 3 N s 43 -4.057771 2 O s 161 -3.810320 6 N py 206 2.712092 8 H s Vector 54 Occ=0.000000D+00 E= 2.684247D-01 MO Center= -5.3D-02, 1.6D-01, 2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.106352 1 C s 73 -4.829562 3 N px 159 4.555285 6 N s 216 -4.392014 9 H s 226 -4.141536 10 H s 10 3.731158 1 C s 188 -3.597077 7 N s 97 2.843756 4 C s 160 2.793476 6 N px 74 2.500354 3 N py Vector 55 Occ=0.000000D+00 E= 2.758830D-01 MO Center= -3.2D-01, -2.0D-01, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.192236 6 N s 101 4.737407 4 C s 206 -4.410895 8 H s 216 -4.333619 9 H s 72 4.230154 3 N s 73 -4.199927 3 N px 14 -3.877287 1 C s 97 3.510297 4 C s 188 -3.313920 7 N s 43 2.851016 2 O s Vector 56 Occ=0.000000D+00 E= 2.884211D-01 MO Center= 8.8D-02, 5.5D-01, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.407364 7 N s 159 -19.463239 6 N s 14 -11.396086 1 C s 101 10.403358 4 C s 190 7.063722 7 N py 161 6.223637 6 N py 74 -3.485466 3 N py 10 -3.400042 1 C s 16 -3.243023 1 C py 160 3.186845 6 N px Vector 57 Occ=0.000000D+00 E= 2.983429D-01 MO Center= -5.7D-02, -2.4D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.957685 3 N s 188 -7.716480 7 N s 161 -7.329788 6 N py 102 4.933761 4 C px 216 -4.822617 9 H s 43 -4.396211 2 O s 101 3.886030 4 C s 73 -3.760803 3 N px 14 -3.527007 1 C s 189 -3.342213 7 N px Vector 58 Occ=0.000000D+00 E= 3.026686D-01 MO Center= -2.5D-01, -3.4D-01, 2.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.366800 3 N s 188 6.101318 7 N s 101 -6.053040 4 C s 190 4.885813 7 N py 161 4.233878 6 N py 43 -3.564119 2 O s 14 3.200380 1 C s 97 -3.195365 4 C s 16 -3.025124 1 C py 159 -2.598331 6 N s Vector 59 Occ=0.000000D+00 E= 3.216145D-01 MO Center= -3.8D-01, 1.6D+00, -5.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 3.370404 4 C pz 43 3.127375 2 O s 188 -2.961446 7 N s 159 2.888692 6 N s 17 -2.754301 1 C pz 72 -2.561445 3 N s 133 -2.459288 5 O pz 16 2.225958 1 C py 206 -2.213819 8 H s 46 2.158510 2 O pz Vector 60 Occ=0.000000D+00 E= 3.326558D-01 MO Center= 2.8D-01, 3.9D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.849219 7 N s 72 -9.113918 3 N s 73 -7.571261 3 N px 160 -5.695052 6 N px 226 4.529527 10 H s 216 -4.137180 9 H s 155 -2.803630 6 N s 227 2.803166 10 H s 190 2.765058 7 N py 217 -2.772647 9 H s Vector 61 Occ=0.000000D+00 E= 3.399488D-01 MO Center= -6.7D-02, 1.2D+00, -6.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 26.790815 6 N s 188 -22.561654 7 N s 14 7.466749 1 C s 190 -7.229930 7 N py 101 -6.942680 4 C s 161 -6.525658 6 N py 103 4.011076 4 C py 102 -3.953225 4 C px 97 -3.765110 4 C s 43 -3.342928 2 O s Vector 62 Occ=0.000000D+00 E= 3.445071D-01 MO Center= -6.5D-03, 2.0D+00, -6.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 27.588796 6 N s 101 -25.794197 4 C s 188 -25.544393 7 N s 14 24.665281 1 C s 103 12.409123 4 C py 16 11.999066 1 C py 161 -6.948470 6 N py 97 -6.646567 4 C s 190 -6.411810 7 N py 160 -5.002593 6 N px Vector 63 Occ=0.000000D+00 E= 3.553736D-01 MO Center= 2.4D-01, 3.6D-01, -7.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -21.839798 7 N s 159 21.418160 6 N s 101 -18.715371 4 C s 14 15.174768 1 C s 16 12.771921 1 C py 190 -9.708014 7 N py 103 7.160550 4 C py 130 6.283928 5 O s 161 -6.285844 6 N py 160 5.832226 6 N px Vector 64 Occ=0.000000D+00 E= 3.731392D-01 MO Center= -4.3D-01, -1.1D+00, -1.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.457143 2 O s 188 -9.596372 7 N s 101 -5.849948 4 C s 97 -5.074170 4 C s 160 -4.174137 6 N px 16 3.914056 1 C py 74 3.440775 3 N py 189 2.893291 7 N px 10 -2.874838 1 C s 45 2.667257 2 O py Vector 65 Occ=0.000000D+00 E= 3.847485D-01 MO Center= -1.5D-02, 2.5D-01, 4.6D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -10.151782 6 N s 72 9.677894 3 N s 160 8.896988 6 N px 10 -6.782603 1 C s 73 6.292114 3 N px 188 6.080706 7 N s 226 -5.004678 10 H s 101 -3.928011 4 C s 184 3.612486 7 N s 161 3.424849 6 N py Vector 66 Occ=0.000000D+00 E= 4.006189D-01 MO Center= -4.6D-01, 1.2D+00, -5.3D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.254063 5 O s 188 -6.455894 7 N s 74 -5.782248 3 N py 43 -5.174677 2 O s 97 -4.496813 4 C s 161 -4.053976 6 N py 132 -3.785471 5 O py 45 -1.925828 2 O py 15 1.781337 1 C px 99 -1.679301 4 C py Vector 67 Occ=0.000000D+00 E= 4.702170D-01 MO Center= -4.0D-01, -5.6D-02, -1.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 5.357375 9 H s 159 -5.130755 6 N s 101 4.713981 4 C s 73 3.919059 3 N px 130 -3.780691 5 O s 12 -3.274579 1 C py 99 3.262918 4 C py 188 3.188193 7 N s 68 3.139306 3 N s 69 2.801507 3 N px Vector 68 Occ=0.000000D+00 E= 5.031642D-01 MO Center= 6.6D-02, 2.1D-01, -7.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 15.647371 6 N s 188 -13.871507 7 N s 10 9.037251 1 C s 97 -8.206802 4 C s 101 -6.982139 4 C s 14 6.425635 1 C s 190 -5.627246 7 N py 161 -4.157969 6 N py 130 4.041674 5 O s 226 -3.732513 10 H s Vector 69 Occ=0.000000D+00 E= 5.176214D-01 MO Center= -3.3D-01, -1.4D+00, 3.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.463657 6 N s 10 7.942241 1 C s 188 -6.827349 7 N s 97 -6.654474 4 C s 101 -3.406921 4 C s 206 -3.296910 8 H s 14 3.189555 1 C s 43 -3.143700 2 O s 190 -3.080072 7 N py 130 2.804151 5 O s Vector 70 Occ=0.000000D+00 E= 5.354619D-01 MO Center= -8.0D-02, -5.4D-01, 2.6D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.379215 4 C s 10 12.114895 1 C s 101 4.748584 4 C s 159 -4.510392 6 N s 72 -4.266823 3 N s 14 3.913318 1 C s 93 -3.726467 4 C s 11 2.986889 1 C px 184 -2.905408 7 N s 73 -2.807613 3 N px Vector 71 Occ=0.000000D+00 E= 5.489852D-01 MO Center= -1.2D-01, -1.8D-01, -2.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.422164 6 N s 97 -6.556348 4 C s 101 -6.416171 4 C s 72 5.643082 3 N s 188 -5.060626 7 N s 10 -3.612213 1 C s 216 -3.529723 9 H s 68 2.735613 3 N s 11 2.711353 1 C px 155 2.334294 6 N s Vector 72 Occ=0.000000D+00 E= 5.692041D-01 MO Center= -2.5D-01, -8.0D-01, 3.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 16.752902 1 C s 188 -8.625902 7 N s 159 7.732053 6 N s 14 7.251057 1 C s 72 -6.344437 3 N s 6 -4.467179 1 C s 16 3.570023 1 C py 43 -3.157946 2 O s 190 -3.080071 7 N py 184 -2.988073 7 N s Vector 73 Occ=0.000000D+00 E= 5.960808D-01 MO Center= 4.7D-02, -5.8D-01, 1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.469258 3 N s 10 -6.010660 1 C s 68 5.412341 3 N s 97 -4.851430 4 C s 99 4.150352 4 C py 12 -3.718962 1 C py 14 -3.668704 1 C s 188 3.591385 7 N s 155 3.148371 6 N s 43 -2.690649 2 O s Vector 74 Occ=0.000000D+00 E= 6.082557D-01 MO Center= 3.3D-01, -1.2D-02, 1.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.233154 7 N s 97 8.508111 4 C s 159 -7.869847 6 N s 101 7.613617 4 C s 14 -7.521622 1 C s 72 6.201531 3 N s 68 5.118954 3 N s 16 -4.811041 1 C py 226 -4.383219 10 H s 10 -4.332870 1 C s Vector 75 Occ=0.000000D+00 E= 6.367523D-01 MO Center= -1.5D-01, -4.4D-01, -3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.596831 4 C s 72 -8.537164 3 N s 99 -6.461804 4 C py 68 -5.892637 3 N s 10 -5.453750 1 C s 188 5.440183 7 N s 159 -4.770349 6 N s 16 4.431218 1 C py 43 4.120921 2 O s 160 3.931656 6 N px Vector 76 Occ=0.000000D+00 E= 6.445712D-01 MO Center= -7.0D-02, 7.0D-01, 2.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 3.714102 6 N py 11 3.200917 1 C px 188 3.195418 7 N s 10 -3.054905 1 C s 190 2.768841 7 N py 226 -2.705619 10 H s 206 -2.380685 8 H s 43 2.214887 2 O s 159 -2.177202 6 N s 74 -2.096163 3 N py Vector 77 Occ=0.000000D+00 E= 6.583924D-01 MO Center= -1.2D-01, 8.6D-01, 1.9D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.317521 4 C s 159 -10.248687 6 N s 216 -5.477982 9 H s 98 5.072737 4 C px 72 4.900027 3 N s 102 4.842756 4 C px 101 4.654363 4 C s 73 -4.554149 3 N px 11 -4.162999 1 C px 184 4.039402 7 N s Vector 78 Occ=0.000000D+00 E= 6.662754D-01 MO Center= 2.4D-01, -3.2D-02, -1.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 4.614904 9 H s 97 4.528007 4 C s 226 -4.245389 10 H s 159 4.083928 6 N s 72 -3.850226 3 N s 11 -3.569942 1 C px 188 3.461921 7 N s 73 3.070950 3 N px 160 2.938663 6 N px 10 -2.620072 1 C s Vector 79 Occ=0.000000D+00 E= 6.983600D-01 MO Center= -7.7D-01, -8.1D-01, -5.8D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.964345 3 N s 10 -6.404195 1 C s 14 -6.291752 1 C s 184 -5.031932 7 N s 68 -4.115196 3 N s 97 -3.803248 4 C s 73 3.137359 3 N px 155 -3.018102 6 N s 6 2.746839 1 C s 11 2.175037 1 C px Vector 80 Occ=0.000000D+00 E= 7.168208D-01 MO Center= -3.1D-01, -2.8D-02, 8.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.923002 4 C s 14 -5.447530 1 C s 97 4.689623 4 C s 72 -4.098345 3 N s 12 3.313613 1 C py 68 -2.647772 3 N s 10 2.523718 1 C s 73 -2.455683 3 N px 159 2.415300 6 N s 155 2.336129 6 N s Vector 81 Occ=0.000000D+00 E= 7.234096D-01 MO Center= 1.9D-02, 7.4D-01, -1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.072020 4 C s 43 -4.624009 2 O s 12 -4.520395 1 C py 130 -4.486854 5 O s 99 3.525248 4 C py 10 3.234456 1 C s 160 -3.097849 6 N px 226 3.034791 10 H s 16 -2.886439 1 C py 132 2.309001 5 O py Vector 82 Occ=0.000000D+00 E= 7.305846D-01 MO Center= -2.8D-01, 7.0D-01, 1.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.214731 4 C s 101 6.644499 4 C s 72 -5.151977 3 N s 98 -4.245114 4 C px 14 -3.879076 1 C s 188 3.682121 7 N s 130 -3.634398 5 O s 155 3.632312 6 N s 68 -3.435302 3 N s 73 -2.924501 3 N px Vector 83 Occ=0.000000D+00 E= 7.559917D-01 MO Center= 5.9D-02, 2.4D-01, 4.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.710449 6 N s 43 3.174409 2 O s 68 -2.880258 3 N s 12 2.754521 1 C py 98 -1.878024 4 C px 99 1.773103 4 C py 156 -1.714893 6 N px 184 -1.685942 7 N s 72 -1.546608 3 N s 130 -1.542132 5 O s Vector 84 Occ=0.000000D+00 E= 7.602573D-01 MO Center= -9.8D-02, 1.8D-01, 9.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.658692 4 C s 68 7.263456 3 N s 99 6.167611 4 C py 14 -5.707803 1 C s 159 -5.703291 6 N s 11 4.540613 1 C px 43 4.233399 2 O s 72 4.109588 3 N s 130 -3.626666 5 O s 188 -3.336565 7 N s Vector 85 Occ=0.000000D+00 E= 7.853855D-01 MO Center= 1.1D+00, -7.1D-02, 2.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.626469 6 N s 155 -6.640319 6 N s 160 -4.897992 6 N px 97 -4.143006 4 C s 226 3.934872 10 H s 161 -3.523569 6 N py 72 -3.294902 3 N s 184 -2.797790 7 N s 73 -2.479316 3 N px 151 2.421851 6 N s Vector 86 Occ=0.000000D+00 E= 7.965038D-01 MO Center= -3.3D-01, -2.8D-01, 3.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.754100 7 N s 43 4.633469 2 O s 12 3.382698 1 C py 155 -2.038894 6 N s 98 1.919495 4 C px 11 1.712388 1 C px 39 -1.490630 2 O s 70 1.459883 3 N py 185 1.461729 7 N px 99 1.275322 4 C py Vector 87 Occ=0.000000D+00 E= 8.215675D-01 MO Center= 3.0D-01, -2.2D-01, -2.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.644863 7 N s 159 -8.445980 6 N s 14 -6.428216 1 C s 101 6.143116 4 C s 184 -3.606103 7 N s 97 3.295855 4 C s 72 -3.080757 3 N s 68 2.531609 3 N s 103 -2.269489 4 C py 99 -2.109148 4 C py Vector 88 Occ=0.000000D+00 E= 8.335828D-01 MO Center= -2.7D-01, -4.2D-01, 4.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.771298 3 N s 159 8.689749 6 N s 97 -8.307650 4 C s 188 -7.377241 7 N s 72 -6.638439 3 N s 160 -5.796994 6 N px 226 4.242421 10 H s 184 -4.068863 7 N s 11 3.578450 1 C px 64 -3.594817 3 N s Vector 89 Occ=0.000000D+00 E= 8.412584D-01 MO Center= 2.7D-01, -6.2D-02, 2.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.144554 7 N s 188 -9.056933 7 N s 10 -7.500934 1 C s 97 -6.782674 4 C s 72 6.738612 3 N s 73 5.536134 3 N px 155 5.018541 6 N s 216 3.860027 9 H s 160 3.465180 6 N px 159 3.374841 6 N s Vector 90 Occ=0.000000D+00 E= 8.463268D-01 MO Center= 5.5D-01, -3.4D-01, 2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 13.033046 6 N s 10 11.581580 1 C s 188 -11.251547 7 N s 14 6.150766 1 C s 155 -5.228078 6 N s 101 -4.404006 4 C s 68 -3.940565 3 N s 73 -3.817354 3 N px 160 -3.466180 6 N px 216 -3.346182 9 H s Vector 91 Occ=0.000000D+00 E= 8.603947D-01 MO Center= 6.3D-01, -6.3D-02, 9.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.023691 6 N s 188 -10.311239 7 N s 97 -5.843781 4 C s 101 -4.565959 4 C s 160 -4.260527 6 N px 161 -3.886970 6 N py 14 3.696997 1 C s 155 -3.174744 6 N s 72 -2.942111 3 N s 226 2.821435 10 H s Vector 92 Occ=0.000000D+00 E= 8.872008D-01 MO Center= 9.6D-02, -4.3D-01, 1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.976058 6 N s 155 -8.633862 6 N s 188 -7.224519 7 N s 101 -6.947300 4 C s 184 5.436269 7 N s 14 5.356014 1 C s 16 4.426494 1 C py 97 4.289531 4 C s 186 3.977315 7 N py 190 -3.977224 7 N py Vector 93 Occ=0.000000D+00 E= 9.339969D-01 MO Center= 5.4D-01, -6.2D-01, -2.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -11.775151 7 N s 159 -11.182672 6 N s 155 10.807599 6 N s 188 9.716515 7 N s 101 8.074132 4 C s 14 -7.429080 1 C s 16 -5.106584 1 C py 190 4.430277 7 N py 10 3.932960 1 C s 103 -2.954838 4 C py Vector 94 Occ=0.000000D+00 E= 9.387269D-01 MO Center= -3.2D-02, -2.0D-01, 1.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.100052 7 N s 10 -8.115730 1 C s 155 -6.048200 6 N s 68 5.119725 3 N s 11 -4.739133 1 C px 185 -4.646002 7 N px 98 4.550366 4 C px 159 -2.932408 6 N s 188 2.306285 7 N s 180 -2.018398 7 N s Vector 95 Occ=0.000000D+00 E= 9.549178D-01 MO Center= -2.3D-01, -5.9D-01, 1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.856874 6 N s 188 -12.713450 7 N s 14 6.708107 1 C s 101 -6.720258 4 C s 184 3.974056 7 N s 161 -3.614459 6 N py 155 -3.559605 6 N s 190 -3.559268 7 N py 16 3.453940 1 C py 97 -2.976703 4 C s Vector 96 Occ=0.000000D+00 E= 9.758421D-01 MO Center= 1.8D-01, 2.6D-02, -1.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -11.701630 7 N s 159 10.680655 6 N s 155 -8.385097 6 N s 184 7.894830 7 N s 99 -6.796620 4 C py 43 -6.478825 2 O s 130 6.248298 5 O s 12 -4.882871 1 C py 190 -4.609222 7 N py 161 -4.254022 6 N py Vector 97 Occ=0.000000D+00 E= 9.947184D-01 MO Center= -2.0D-01, -1.4D-01, -5.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -7.028510 4 C s 68 6.845643 3 N s 99 5.822509 4 C py 155 5.403965 6 N s 188 4.525834 7 N s 10 -4.487721 1 C s 69 4.490830 3 N px 14 -4.365460 1 C s 43 -4.059508 2 O s 184 4.042366 7 N s Vector 98 Occ=0.000000D+00 E= 1.029120D+00 MO Center= -9.7D-02, 2.4D-02, 3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.192975 4 C s 68 -4.989917 3 N s 10 4.951278 1 C s 43 -4.039645 2 O s 99 -3.936818 4 C py 155 -3.788751 6 N s 39 3.497636 2 O s 101 3.203635 4 C s 126 2.174294 5 O s 188 2.184939 7 N s Vector 99 Occ=0.000000D+00 E= 1.051352D+00 MO Center= -5.9D-01, -4.0D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.205685 1 C s 155 -4.886383 6 N s 69 -4.494921 3 N px 72 -4.495900 3 N s 97 4.138571 4 C s 184 -4.065619 7 N s 39 -3.680470 2 O s 68 -3.466246 3 N s 126 -2.794420 5 O s 114 2.306882 4 C dyy Vector 100 Occ=0.000000D+00 E= 1.086451D+00 MO Center= -8.9D-02, 1.0D+00, -1.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.236372 4 C py 130 -5.656793 5 O s 68 5.497563 3 N s 69 4.948517 3 N px 101 -3.525516 4 C s 159 3.312061 6 N s 14 3.114161 1 C s 10 -2.963412 1 C s 103 2.938255 4 C py 128 2.774097 5 O py Vector 101 Occ=0.000000D+00 E= 1.097388D+00 MO Center= -4.9D-02, -1.1D-01, -4.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.247986 7 N s 188 6.821399 7 N s 159 -6.260818 6 N s 97 6.166979 4 C s 156 5.505096 6 N px 155 -4.957922 6 N s 11 -4.830511 1 C px 99 -4.370037 4 C py 68 -3.978461 3 N s 185 -3.752817 7 N px Vector 102 Occ=0.000000D+00 E= 1.104192D+00 MO Center= -4.0D-01, -5.4D-01, -4.7D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.376267 7 N s 97 -4.760707 4 C s 14 -3.662208 1 C s 101 3.473088 4 C s 16 -3.259874 1 C py 159 -2.945716 6 N s 155 2.676928 6 N s 41 -2.049770 2 O py 103 -2.047737 4 C py 190 1.921064 7 N py Vector 103 Occ=0.000000D+00 E= 1.106084D+00 MO Center= -3.2D-01, -8.1D-01, -3.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.267721 2 O s 101 -6.032824 4 C s 16 5.402208 1 C py 14 4.447081 1 C s 68 -4.348731 3 N s 188 -4.134215 7 N s 12 3.701890 1 C py 39 -3.401092 2 O s 126 -3.208071 5 O s 69 -3.036689 3 N px Vector 104 Occ=0.000000D+00 E= 1.150839D+00 MO Center= -6.7D-01, -4.0D-01, -1.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.103975 1 C s 184 -7.668080 7 N s 159 4.312766 6 N s 39 4.119360 2 O s 12 3.539841 1 C py 11 3.323040 1 C px 72 -2.420612 3 N s 130 -2.220290 5 O s 14 1.977079 1 C s 185 1.919704 7 N px Vector 105 Occ=0.000000D+00 E= 1.179925D+00 MO Center= -3.8D-01, 2.1D-01, 1.4D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.905946 7 N s 39 5.745753 2 O s 12 4.681590 1 C py 11 3.773120 1 C px 97 3.336803 4 C s 130 -2.754354 5 O s 226 -2.058619 10 H s 69 -1.967431 3 N px 68 -1.946091 3 N s 126 1.933190 5 O s Vector 106 Occ=0.000000D+00 E= 1.196568D+00 MO Center= -4.2D-02, 4.6D-01, 3.6D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -8.343781 7 N s 10 8.190293 1 C s 97 -6.042251 4 C s 68 4.834181 3 N s 99 4.606093 4 C py 11 4.072224 1 C px 126 -3.817613 5 O s 155 3.568974 6 N s 157 -2.519980 6 N py 14 -2.432922 1 C s Vector 107 Occ=0.000000D+00 E= 1.221176D+00 MO Center= -9.6D-02, 1.3D+00, 7.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.489929 1 C s 39 -2.219015 2 O s 157 -2.172390 6 N py 68 -1.803688 3 N s 184 -1.724516 7 N s 98 1.409839 4 C px 129 1.383173 5 O pz 41 -1.219784 2 O py 102 1.221993 4 C px 101 1.211590 4 C s Vector 108 Occ=0.000000D+00 E= 1.228312D+00 MO Center= -2.2D-01, 1.1D+00, -6.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.312421 3 N s 97 -5.803603 4 C s 10 -4.698097 1 C s 156 -2.432335 6 N px 11 2.407380 1 C px 155 1.921955 6 N s 14 -1.906522 1 C s 12 -1.846999 1 C py 41 1.707304 2 O py 39 1.527115 2 O s Vector 109 Occ=0.000000D+00 E= 1.252300D+00 MO Center= -1.6D-01, 1.3D+00, -6.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.724910 4 C s 188 5.537155 7 N s 126 -4.280651 5 O s 10 -4.186565 1 C s 159 -3.570248 6 N s 101 3.477754 4 C s 14 -3.282514 1 C s 157 -2.992607 6 N py 127 -2.188086 5 O px 102 -1.962273 4 C px Vector 110 Occ=0.000000D+00 E= 1.273689D+00 MO Center= -2.7D-01, -4.3D-01, 9.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.038237 3 N s 97 -6.541870 4 C s 39 -4.630551 2 O s 126 4.361401 5 O s 12 -3.708813 1 C py 159 3.426163 6 N s 70 3.163200 3 N py 98 3.008182 4 C px 188 -2.492538 7 N s 184 -2.433196 7 N s Vector 111 Occ=0.000000D+00 E= 1.284052D+00 MO Center= -2.4D-01, -4.5D-02, -1.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.510126 2 O s 184 -8.256331 7 N s 11 8.055088 1 C px 155 6.106851 6 N s 12 5.742399 1 C py 126 -4.327208 5 O s 98 -3.874751 4 C px 159 -3.090733 6 N s 41 3.031383 2 O py 70 -2.924925 3 N py Vector 112 Occ=0.000000D+00 E= 1.310836D+00 MO Center= -1.8D-01, -9.9D-02, 1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 13.027572 1 C s 97 -9.585391 4 C s 159 9.495505 6 N s 188 -8.367543 7 N s 184 7.713516 7 N s 70 5.776460 3 N py 12 5.622428 1 C py 68 -5.478254 3 N s 155 -4.834510 6 N s 72 -4.509985 3 N s Vector 113 Occ=0.000000D+00 E= 1.343437D+00 MO Center= 1.7D-02, -5.2D-02, 2.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.996580 5 O s 184 -8.371385 7 N s 12 8.197444 1 C py 99 6.211720 4 C py 39 6.018561 2 O s 159 -6.035342 6 N s 157 -5.860506 6 N py 188 4.613828 7 N s 10 -4.465250 1 C s 186 -3.679888 7 N py Vector 114 Occ=0.000000D+00 E= 1.376974D+00 MO Center= -2.5D-01, -6.5D-01, 7.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.155024 4 C s 68 3.957108 3 N s 12 -3.049441 1 C py 10 -2.701626 1 C s 69 2.261994 3 N px 126 -2.152496 5 O s 159 -2.031655 6 N s 184 -2.026834 7 N s 70 -1.945901 3 N py 99 1.925608 4 C py Vector 115 Occ=0.000000D+00 E= 1.380302D+00 MO Center= 3.0D-02, -7.6D-01, 1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.856918 7 N s 157 2.402100 6 N py 10 -2.293556 1 C s 69 2.235709 3 N px 206 2.215147 8 H s 99 2.186565 4 C py 126 -2.154706 5 O s 226 -2.016240 10 H s 216 1.929333 9 H s 98 -1.880800 4 C px Vector 116 Occ=0.000000D+00 E= 1.429492D+00 MO Center= 1.5D-01, 1.8D-01, 7.6D-04, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.623850 1 C s 97 9.729865 4 C s 99 9.130400 4 C py 126 -7.386887 5 O s 68 6.848203 3 N s 130 -5.086802 5 O s 101 4.821671 4 C s 184 -4.750490 7 N s 155 4.609260 6 N s 6 -4.417463 1 C s Vector 117 Occ=0.000000D+00 E= 1.450613D+00 MO Center= 5.5D-02, 3.9D-01, -8.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.529423 5 O s 99 8.181913 4 C py 159 7.510920 6 N s 155 7.163241 6 N s 98 -5.828523 4 C px 69 4.256410 3 N px 156 -4.027452 6 N px 215 3.538313 9 H s 130 -3.146288 5 O s 226 -2.771760 10 H s Vector 118 Occ=0.000000D+00 E= 1.461945D+00 MO Center= -1.0D+00, 1.6D-01, -1.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.536112 4 C py 126 -6.378010 5 O s 216 -5.496869 9 H s 156 -4.290467 6 N px 68 4.241554 3 N s 72 4.027433 3 N s 39 -3.394813 2 O s 73 -3.381704 3 N px 160 -3.314880 6 N px 226 3.324552 10 H s Vector 119 Occ=0.000000D+00 E= 1.481144D+00 MO Center= 8.1D-02, -1.2D-01, -7.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.008891 1 C s 188 -5.311177 7 N s 39 4.635804 2 O s 159 4.611992 6 N s 97 -4.512448 4 C s 126 -3.690861 5 O s 6 -3.412179 1 C s 14 3.166447 1 C s 24 -2.792290 1 C dxx 27 -2.665286 1 C dyy Vector 120 Occ=0.000000D+00 E= 1.518008D+00 MO Center= 1.4D-01, 8.1D-01, 3.0D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.573540 7 N s 97 5.814652 4 C s 126 5.015719 5 O s 157 4.188787 6 N py 155 -4.123478 6 N s 99 -3.264908 4 C py 114 -3.175092 4 C dyy 93 -3.145321 4 C s 159 -2.858419 6 N s 186 2.617831 7 N py Vector 121 Occ=0.000000D+00 E= 1.544917D+00 MO Center= -1.1D-01, 8.9D-01, -2.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.133384 4 C s 72 -7.393022 3 N s 101 6.838306 4 C s 10 6.640822 1 C s 93 -6.272763 4 C s 159 -5.548928 6 N s 126 5.417727 5 O s 111 -5.374307 4 C dxx 68 -5.057644 3 N s 114 -4.593289 4 C dyy Vector 122 Occ=0.000000D+00 E= 1.558046D+00 MO Center= -1.4D-01, -1.4D-01, -1.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.136997 4 C s 68 -11.015614 3 N s 99 -8.634003 4 C py 69 -8.251422 3 N px 10 7.835822 1 C s 72 -6.323455 3 N s 156 6.161607 6 N px 155 -5.184773 6 N s 12 4.476397 1 C py 215 -4.314843 9 H s Vector 123 Occ=0.000000D+00 E= 1.572195D+00 MO Center= 3.1D-01, -2.3D-02, 1.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.395929 1 C s 156 -5.083496 6 N px 14 4.611592 1 C s 98 -4.396574 4 C px 155 4.325817 6 N s 225 4.004743 10 H s 70 -3.977543 3 N py 24 -3.893433 1 C dxx 6 -3.851737 1 C s 160 -3.863523 6 N px Vector 124 Occ=0.000000D+00 E= 1.614155D+00 MO Center= -3.8D-01, 1.9D-01, 1.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.655122 6 N s 126 -3.406357 5 O s 99 3.133795 4 C py 156 -2.876759 6 N px 98 -2.830936 4 C px 97 -2.616932 4 C s 69 -2.364993 3 N px 188 -2.311043 7 N s 11 2.257323 1 C px 159 2.094783 6 N s Vector 125 Occ=0.000000D+00 E= 1.648680D+00 MO Center= 1.4D-01, -9.3D-02, -8.5D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.172526 6 N s 184 4.988380 7 N s 68 -4.322749 3 N s 156 -4.143197 6 N px 11 -3.442245 1 C px 70 3.245912 3 N py 101 2.532964 4 C s 69 -2.431498 3 N px 93 -2.312262 4 C s 126 2.268652 5 O s Vector 126 Occ=0.000000D+00 E= 1.664384D+00 MO Center= 1.7D-01, 1.4D-01, 5.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.603277 2 O s 26 2.305087 1 C dxz 68 1.962168 3 N s 200 1.898435 7 N dxz 205 -1.271497 8 H s 72 1.044037 3 N s 187 -0.957130 7 N pz 40 0.929950 2 O px 42 0.927639 2 O pz 142 -0.918255 5 O dxz Vector 127 Occ=0.000000D+00 E= 1.724123D+00 MO Center= 4.9D-01, 1.7D-01, 3.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.037850 7 N s 10 -2.476852 1 C s 68 2.332332 3 N s 202 -1.528384 7 N dyz 173 -1.504452 6 N dyz 11 -1.415366 1 C px 12 -1.322021 1 C py 187 -1.218978 7 N pz 157 1.210334 6 N py 69 1.193319 3 N px Vector 128 Occ=0.000000D+00 E= 1.734552D+00 MO Center= -1.1D-01, 1.0D+00, 7.3D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.420387 3 N s 12 -5.534687 1 C py 69 5.188581 3 N px 10 -4.631840 1 C s 184 3.947958 7 N s 72 3.705140 3 N s 215 2.730277 9 H s 156 -2.707832 6 N px 39 -2.690108 2 O s 64 -2.313961 3 N s Vector 129 Occ=0.000000D+00 E= 1.814861D+00 MO Center= -4.2D-02, -2.2D-01, 2.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.554993 3 N s 97 -6.266722 4 C s 10 -3.969467 1 C s 184 3.341143 7 N s 157 2.826932 6 N py 69 2.600194 3 N px 64 -1.996581 3 N s 70 -1.953684 3 N py 99 1.954706 4 C py 6 -1.927808 1 C s Vector 130 Occ=0.000000D+00 E= 1.843113D+00 MO Center= -4.7D-01, -4.4D-01, -3.1D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -3.438102 6 N s 101 3.173323 4 C s 97 3.148115 4 C s 159 -3.156717 6 N s 70 2.546682 3 N py 98 2.513188 4 C px 83 2.461303 3 N dxy 14 -2.399667 1 C s 184 2.073714 7 N s 112 -1.751824 4 C dxy Vector 131 Occ=0.000000D+00 E= 1.885433D+00 MO Center= 2.1D-01, -2.9D-01, 4.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.159379 7 N s 10 -8.996691 1 C s 11 -5.595261 1 C px 14 -5.254771 1 C s 188 4.518447 7 N s 101 4.401434 4 C s 159 -4.349485 6 N s 185 -4.133485 7 N px 69 3.811499 3 N px 72 3.292940 3 N s Vector 132 Occ=0.000000D+00 E= 1.925740D+00 MO Center= 5.1D-01, -6.1D-01, 8.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.122563 7 N s 155 -8.427292 6 N s 186 6.340138 7 N py 10 -5.824208 1 C s 157 5.176583 6 N py 188 -4.845559 7 N s 159 4.531124 6 N s 12 -4.428612 1 C py 101 -3.715965 4 C s 180 -3.566315 7 N s Vector 133 Occ=0.000000D+00 E= 1.963994D+00 MO Center= -1.1D-01, 9.1D-01, -2.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.742491 2 O s 68 2.679872 3 N s 113 -1.939082 4 C dxz 26 1.468749 1 C dxz 86 -1.441071 3 N dyz 142 1.283249 5 O dxz 173 1.278323 6 N dyz 184 -1.098714 7 N s 200 0.964627 7 N dxz 215 -0.888860 9 H s Vector 134 Occ=0.000000D+00 E= 1.968831D+00 MO Center= -1.3D-01, 7.1D-02, -6.2D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.730292 3 N s 155 9.966935 6 N s 97 -3.519600 4 C s 159 -3.348209 6 N s 99 2.976971 4 C py 87 -2.765569 3 N dzz 215 -2.676693 9 H s 101 2.442608 4 C s 27 -2.373316 1 C dyy 12 -2.195764 1 C py Vector 135 Occ=0.000000D+00 E= 2.014686D+00 MO Center= 1.1D-01, -2.3D-01, 2.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.883927 7 N s 11 -5.924072 1 C px 185 -4.816843 7 N px 188 4.434838 7 N s 68 -4.361464 3 N s 159 -4.268845 6 N s 155 -3.268755 6 N s 98 2.918716 4 C px 156 2.772360 6 N px 157 -2.284972 6 N py Vector 136 Occ=0.000000D+00 E= 2.033150D+00 MO Center= 2.4D-01, 2.5D-01, 4.3D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.217378 6 N s 68 -9.801368 3 N s 159 -9.758763 6 N s 184 -7.121639 7 N s 188 4.765020 7 N s 72 4.688147 3 N s 101 4.149897 4 C s 160 3.817541 6 N px 14 -3.612169 1 C s 225 -3.537140 10 H s Vector 137 Occ=0.000000D+00 E= 2.050705D+00 MO Center= -4.3D-02, -8.2D-01, -2.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.091358 6 N s 184 -5.772359 7 N s 155 -4.780397 6 N s 188 -4.448757 7 N s 225 2.823416 10 H s 97 -2.308974 4 C s 185 2.317788 7 N px 161 -2.265080 6 N py 101 -2.106148 4 C s 114 2.082835 4 C dyy Vector 138 Occ=0.000000D+00 E= 2.117519D+00 MO Center= -2.0D-02, 7.3D-02, -5.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.087481 7 N s 215 5.076437 9 H s 114 4.171780 4 C dyy 225 4.003635 10 H s 39 -3.892490 2 O s 82 -3.596246 3 N dxx 10 -3.331155 1 C s 72 3.115289 3 N s 126 -3.079039 5 O s 169 -2.571456 6 N dxx Vector 139 Occ=0.000000D+00 E= 2.146609D+00 MO Center= 2.3D-01, 7.9D-03, -3.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 4.203355 4 C dyy 159 4.207231 6 N s 188 -4.200258 7 N s 186 3.109894 7 N py 12 -2.902615 1 C py 43 -2.604593 2 O s 172 -2.329891 6 N dyy 225 2.304185 10 H s 126 -2.231646 5 O s 10 2.160687 1 C s Vector 140 Occ=0.000000D+00 E= 2.182294D+00 MO Center= -6.3D-01, -1.1D+00, -6.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.469092 2 O s 205 -5.412213 8 H s 42 2.486113 2 O pz 40 2.466198 2 O px 27 -2.003396 1 C dyy 68 1.670677 3 N s 215 -1.620816 9 H s 212 -1.596995 8 H py 57 -1.514698 2 O dyz 184 1.482163 7 N s Vector 141 Occ=0.000000D+00 E= 2.207635D+00 MO Center= 5.5D-01, -7.8D-01, 6.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.583882 7 N s 188 -11.709644 7 N s 159 6.919140 6 N s 155 -6.284214 6 N s 68 -5.559254 3 N s 14 4.117107 1 C s 25 4.118830 1 C dxy 101 -3.851764 4 C s 198 -3.478785 7 N dxx 180 -3.452557 7 N s Vector 142 Occ=0.000000D+00 E= 2.233292D+00 MO Center= -3.9D-02, 6.6D-01, -7.6D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.977835 7 N s 188 -2.748306 7 N s 115 -2.297690 4 C dyz 14 2.176613 1 C s 39 2.168993 2 O s 144 -1.667235 5 O dyz 201 -1.595268 7 N dyy 205 -1.590104 8 H s 180 -1.514161 7 N s 101 -1.498144 4 C s Vector 143 Occ=0.000000D+00 E= 2.270232D+00 MO Center= -2.9D-02, 3.4D-02, 5.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.613811 6 N s 215 -3.456602 9 H s 12 3.419808 1 C py 43 3.265308 2 O s 188 -3.243741 7 N s 205 2.667867 8 H s 225 -2.608050 10 H s 41 2.523997 2 O py 25 -2.464142 1 C dxy 114 -2.338311 4 C dyy Vector 144 Occ=0.000000D+00 E= 2.325943D+00 MO Center= -1.6D-01, -4.2D-01, 1.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.073344 6 N s 159 -3.788347 6 N s 205 -3.253760 8 H s 215 3.139485 9 H s 25 2.948518 1 C dxy 27 2.668115 1 C dyy 188 2.454620 7 N s 199 2.262006 7 N dxy 39 1.991176 2 O s 69 1.933589 3 N px Vector 145 Occ=0.000000D+00 E= 2.390815D+00 MO Center= 5.9D-02, 2.7D-01, 4.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.370426 6 N s 188 -4.667122 7 N s 215 4.610889 9 H s 39 -4.511286 2 O s 225 -4.309823 10 H s 72 -3.944343 3 N s 112 3.676751 4 C dxy 82 -3.537001 3 N dxx 155 -3.447336 6 N s 169 3.398664 6 N dxx Vector 146 Occ=0.000000D+00 E= 2.511311D+00 MO Center= -1.3D-01, -9.4D-01, 7.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.882927 2 O s 225 -4.681005 10 H s 12 4.480357 1 C py 41 3.167242 2 O py 156 3.138255 6 N px 11 2.670946 1 C px 157 2.596515 6 N py 6 -2.199211 1 C s 215 2.187980 9 H s 169 2.029068 6 N dxx Vector 147 Occ=0.000000D+00 E= 2.612684D+00 MO Center= -4.6D-01, -1.1D+00, 4.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.745130 2 O s 25 -4.007374 1 C dxy 12 2.977010 1 C py 24 -2.682226 1 C dxx 205 -2.687019 8 H s 14 2.469562 1 C s 101 -2.335286 4 C s 188 -2.315886 7 N s 41 2.253111 2 O py 6 -2.163271 1 C s Vector 148 Occ=0.000000D+00 E= 2.673751D+00 MO Center= -3.9D-03, 1.4D+00, -3.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.025115 4 C dxy 159 -2.915240 6 N s 155 2.627205 6 N s 25 2.484313 1 C dxy 188 2.438921 7 N s 101 2.236398 4 C s 14 -2.187473 1 C s 172 -1.937419 6 N dyy 141 1.815661 5 O dxy 127 -1.475875 5 O px Vector 149 Occ=0.000000D+00 E= 2.704477D+00 MO Center= -3.3D-01, 1.7D+00, -6.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.215903 5 O s 99 -6.359713 4 C py 128 -5.945624 5 O py 184 4.643298 7 N s 39 -4.573959 2 O s 12 -4.526630 1 C py 93 -4.314566 4 C s 97 -3.842059 4 C s 114 -3.791316 4 C dyy 155 -3.407284 6 N s Vector 150 Occ=0.000000D+00 E= 2.754947D+00 MO Center= -5.8D-01, -1.9D+00, 1.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.200052 1 C s 126 -2.905030 5 O s 39 2.858841 2 O s 101 2.574563 4 C s 184 -2.535115 7 N s 97 1.947767 4 C s 99 1.904759 4 C py 16 -1.808745 1 C py 43 -1.724290 2 O s 188 1.699349 7 N s Vector 151 Occ=0.000000D+00 E= 2.899515D+00 MO Center= -1.8D-01, -7.7D-02, -1.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.597933 3 N px 215 1.494626 9 H s 9 1.425288 1 C pz 126 -1.342078 5 O s 99 1.222929 4 C py 97 -1.197081 4 C s 96 1.160237 4 C pz 5 -0.994522 1 C pz 101 -0.826079 4 C s 92 -0.819253 4 C pz Vector 152 Occ=0.000000D+00 E= 2.937754D+00 MO Center= -2.3D-01, 2.5D-01, -4.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.988753 4 C s 159 -1.589710 6 N s 96 -1.483619 4 C pz 188 1.373885 7 N s 16 -1.257970 1 C py 68 -1.218523 3 N s 9 1.212420 1 C pz 92 0.991701 4 C pz 97 0.992274 4 C s 39 0.935485 2 O s Vector 153 Occ=0.000000D+00 E= 3.060952D+00 MO Center= -4.4D-02, 4.7D-01, -7.9D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.625479 9 H s 225 -4.518874 10 H s 69 4.422267 3 N px 184 3.916509 7 N s 159 -3.823031 6 N s 156 3.742860 6 N px 188 2.794208 7 N s 11 -2.007468 1 C px 101 1.824797 4 C s 14 -1.783656 1 C s Vector 154 Occ=0.000000D+00 E= 3.184790D+00 MO Center= -2.3D-01, -2.5D-01, -4.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.799936 2 O s 184 -4.114636 7 N s 43 -3.191253 2 O s 114 -3.136673 4 C dyy 10 2.714399 1 C s 72 2.710718 3 N s 69 1.852245 3 N px 157 -1.809241 6 N py 16 -1.790407 1 C py 27 -1.782690 1 C dyy Vector 155 Occ=0.000000D+00 E= 3.200362D+00 MO Center= -4.1D-01, 2.1D+00, -7.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.658065 5 O s 99 -3.420232 4 C py 143 -2.827040 5 O dyy 155 -2.788318 6 N s 145 -2.725534 5 O dzz 140 -2.681427 5 O dxx 122 -2.036440 5 O s 14 1.993775 1 C s 130 -1.918968 5 O s 159 1.552548 6 N s Vector 156 Occ=0.000000D+00 E= 3.240170D+00 MO Center= -6.4D-01, -1.1D+00, -8.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.245707 2 O s 126 -4.802902 5 O s 12 2.933449 1 C py 43 -2.734067 2 O s 58 -2.322645 2 O dzz 53 -2.195587 2 O dxx 56 -2.159818 2 O dyy 69 -2.130318 3 N px 184 -2.019742 7 N s 188 2.028135 7 N s Vector 157 Occ=0.000000D+00 E= 3.290615D+00 MO Center= -1.1D-01, 3.0D-01, -3.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.591674 7 N s 126 2.217581 5 O s 157 1.358071 6 N py 99 -1.339504 4 C py 107 1.316260 4 C dxz 20 -1.221572 1 C dxz 205 -1.096204 8 H s 155 -1.021365 6 N s 113 -0.868541 4 C dxz 26 0.848062 1 C dxz Vector 158 Occ=0.000000D+00 E= 3.320550D+00 MO Center= -1.5D-01, 4.3D-01, -5.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.448477 7 N s 126 2.199050 5 O s 39 -1.504197 2 O s 72 -1.442421 3 N s 97 -1.444693 4 C s 11 -1.271980 1 C px 107 -1.163247 4 C dxz 99 -1.071384 4 C py 43 1.037015 2 O s 156 1.013507 6 N px Vector 159 Occ=0.000000D+00 E= 3.381980D+00 MO Center= -4.2D-01, -1.2D-01, -1.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.593101 1 C s 184 -3.630194 7 N s 97 -3.225889 4 C s 99 2.281322 4 C py 12 2.176136 1 C py 155 1.848276 6 N s 11 1.806019 1 C px 185 1.336637 7 N px 74 1.275756 3 N py 95 -1.247021 4 C py Vector 160 Occ=0.000000D+00 E= 3.405252D+00 MO Center= -1.3D-01, 1.6D-01, -1.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.389516 4 C s 68 -3.707340 3 N s 155 -2.189331 6 N s 39 2.042524 2 O s 25 -1.417142 1 C dxy 10 1.281720 1 C s 99 -1.286469 4 C py 205 -1.273768 8 H s 11 -1.158777 1 C px 126 -1.107926 5 O s Vector 161 Occ=0.000000D+00 E= 3.427111D+00 MO Center= -1.2D-01, 2.3D-01, -3.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.251461 3 N s 99 3.756368 4 C py 97 -3.241314 4 C s 155 3.249048 6 N s 69 2.873257 3 N px 156 -2.483137 6 N px 184 -2.485836 7 N s 225 2.315409 10 H s 10 -2.270047 1 C s 126 -1.979885 5 O s Vector 162 Occ=0.000000D+00 E= 3.432111D+00 MO Center= -1.7D-01, -2.1D-01, -1.1D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.189169 7 N s 155 -4.245010 6 N s 126 3.714366 5 O s 99 -2.514457 4 C py 11 -2.485529 1 C px 39 -1.975587 2 O s 10 -1.899434 1 C s 98 1.644231 4 C px 25 -1.577196 1 C dxy 112 -1.539270 4 C dxy Vector 163 Occ=0.000000D+00 E= 3.474980D+00 MO Center= -1.7D-01, 1.7D-01, -3.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.077184 6 N s 39 -1.732119 2 O s 112 1.626548 4 C dxy 98 -1.532055 4 C px 68 -1.483966 3 N s 156 -1.296963 6 N px 22 -1.255703 1 C dyz 28 1.252010 1 C dyz 126 -1.150513 5 O s 109 -1.048820 4 C dyz Vector 164 Occ=0.000000D+00 E= 3.529497D+00 MO Center= -2.3D-01, 3.6D-01, -5.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.224397 3 N s 69 2.795598 3 N px 112 -2.744014 4 C dxy 99 2.481902 4 C py 97 -2.346073 4 C s 72 2.092911 3 N s 98 1.990948 4 C px 94 1.801380 4 C px 27 -1.584952 1 C dyy 70 1.459896 3 N py Vector 165 Occ=0.000000D+00 E= 3.556644D+00 MO Center= 3.4D-02, -4.4D-02, 5.5D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.073020 1 C s 159 2.751359 6 N s 70 2.652399 3 N py 68 -2.619150 3 N s 72 -2.606946 3 N s 69 -2.425867 3 N px 155 -2.176734 6 N s 215 -1.934265 9 H s 25 -1.878204 1 C dxy 126 1.773433 5 O s Vector 166 Occ=0.000000D+00 E= 3.576440D+00 MO Center= -2.3D-01, 3.8D-01, -3.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.335498 4 C s 155 -4.080676 6 N s 99 -2.856113 4 C py 72 -2.838840 3 N s 126 2.444592 5 O s 39 -2.426121 2 O s 215 -2.398280 9 H s 70 -2.082562 3 N py 188 2.028393 7 N s 10 -1.752681 1 C s Vector 167 Occ=0.000000D+00 E= 3.651268D+00 MO Center= 1.3D-01, -2.4D-01, 2.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.069299 2 O s 184 -3.251512 7 N s 10 -2.736504 1 C s 11 2.019578 1 C px 155 2.015183 6 N s 7 1.781290 1 C px 185 1.634562 7 N px 41 1.441433 2 O py 8 1.391014 1 C py 25 -1.371695 1 C dxy Vector 168 Occ=0.000000D+00 E= 3.683388D+00 MO Center= -2.1D-01, -1.4D-01, -1.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -4.440714 5 O s 184 -4.462377 7 N s 10 4.255291 1 C s 188 -3.515634 7 N s 159 3.156717 6 N s 215 -2.453785 9 H s 39 2.403455 2 O s 155 2.369302 6 N s 95 2.077342 4 C py 14 2.063913 1 C s Vector 169 Occ=0.000000D+00 E= 3.710617D+00 MO Center= 3.6D-01, 2.5D-02, 2.9D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.045955 7 N s 39 -3.332214 2 O s 155 -2.635588 6 N s 156 1.861245 6 N px 185 -1.697149 7 N px 97 1.666106 4 C s 11 -1.654172 1 C px 159 -1.575651 6 N s 8 -1.496353 1 C py 25 1.490245 1 C dxy Vector 170 Occ=0.000000D+00 E= 3.766578D+00 MO Center= -2.6D-01, 2.1D-01, -5.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.740211 3 N s 126 -2.655957 5 O s 99 2.446361 4 C py 97 -2.397637 4 C s 10 -2.067972 1 C s 155 1.884903 6 N s 69 1.575152 3 N px 156 -1.423530 6 N px 95 1.380767 4 C py 128 1.365791 5 O py Vector 171 Occ=0.000000D+00 E= 3.804693D+00 MO Center= -5.3D-01, -2.1D+00, 3.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.239529 6 N s 188 -2.305829 7 N s 10 2.205620 1 C s 12 1.819009 1 C py 184 -1.623452 7 N s 25 -1.418815 1 C dxy 126 -1.373630 5 O s 190 -1.324911 7 N py 39 1.189990 2 O s 16 1.104701 1 C py Vector 172 Occ=0.000000D+00 E= 3.858632D+00 MO Center= -2.8D-01, 1.5D-01, -5.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.550659 3 N s 99 3.967798 4 C py 97 -3.879570 4 C s 69 3.632124 3 N px 155 3.576362 6 N s 126 -3.201665 5 O s 72 3.069655 3 N s 10 -2.875324 1 C s 12 -2.126148 1 C py 156 -1.877428 6 N px Vector 173 Occ=0.000000D+00 E= 3.903447D+00 MO Center= 4.6D-01, 4.9D-01, 2.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.192759 7 N s 97 2.963650 4 C s 188 2.239455 7 N s 39 -1.832653 2 O s 10 -1.794315 1 C s 111 -1.764182 4 C dxx 226 -1.656993 10 H s 93 -1.637897 4 C s 12 -1.555558 1 C py 112 -1.467814 4 C dxy Vector 174 Occ=0.000000D+00 E= 3.971943D+00 MO Center= 9.4D-01, -5.0D-02, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.453293 7 N s 97 1.612013 4 C s 159 -1.355108 6 N s 126 1.286996 5 O s 156 1.228811 6 N px 99 -1.212917 4 C py 157 1.203828 6 N py 155 -1.196878 6 N s 183 -1.143049 7 N pz 225 -1.112468 10 H s Vector 175 Occ=0.000000D+00 E= 3.998840D+00 MO Center= -5.1D-01, -2.2D+00, 3.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.542509 3 N s 184 -2.094033 7 N s 11 1.231383 1 C px 12 -1.077682 1 C py 155 0.932185 6 N s 41 0.858922 2 O py 209 0.857206 8 H py 156 -0.809515 6 N px 101 0.789096 4 C s 10 0.781823 1 C s Vector 176 Occ=0.000000D+00 E= 4.056091D+00 MO Center= -1.9D-01, 1.4D-01, -4.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.072892 3 N s 216 1.759007 9 H s 25 1.594541 1 C dxy 39 -1.539788 2 O s 73 1.491584 3 N px 12 -1.400228 1 C py 69 1.359590 3 N px 70 -1.363120 3 N py 226 -1.339575 10 H s 11 1.178394 1 C px Vector 177 Occ=0.000000D+00 E= 4.078559D+00 MO Center= -5.6D-01, -1.2D-01, -2.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.887923 1 C s 25 1.631771 1 C dxy 67 -1.090215 3 N pz 71 0.986985 3 N pz 72 -0.981807 3 N s 215 -0.981097 9 H s 69 -0.900195 3 N px 63 0.821366 3 N pz 157 0.765623 6 N py 39 -0.719315 2 O s Vector 178 Occ=0.000000D+00 E= 4.103174D+00 MO Center= 5.7D-01, 2.3D-03, 6.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.469761 3 N s 155 2.353897 6 N s 99 2.108688 4 C py 126 -1.823124 5 O s 97 -1.719508 4 C s 156 -1.680973 6 N px 69 1.262896 3 N px 12 -1.250815 1 C py 98 -1.240156 4 C px 158 -1.176326 6 N pz Vector 179 Occ=0.000000D+00 E= 4.118265D+00 MO Center= 4.1D-01, 4.2D-01, 5.1D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 2.459355 6 N py 70 -2.024066 3 N py 159 2.030750 6 N s 98 -2.011006 4 C px 25 1.922462 1 C dxy 184 1.826529 7 N s 12 -1.763580 1 C py 39 -1.742296 2 O s 186 1.415973 7 N py 68 1.379645 3 N s Vector 180 Occ=0.000000D+00 E= 4.192547D+00 MO Center= 7.7D-02, -1.6D-01, 6.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.448317 6 N s 184 2.287720 7 N s 72 -2.159207 3 N s 68 2.128308 3 N s 25 -1.838624 1 C dxy 27 -1.841674 1 C dyy 93 -1.818936 4 C s 111 -1.746903 4 C dxx 156 -1.599522 6 N px 101 1.458064 4 C s Vector 181 Occ=0.000000D+00 E= 4.223185D+00 MO Center= -1.9D-01, -1.4D+00, 2.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.387297 3 N s 155 3.817475 6 N s 99 3.145941 4 C py 69 2.825011 3 N px 97 -2.236626 4 C s 114 -1.948544 4 C dyy 156 -1.951467 6 N px 95 1.391263 4 C py 12 -1.321512 1 C py 206 -1.299454 8 H s Vector 182 Occ=0.000000D+00 E= 4.256372D+00 MO Center= -7.8D-01, -1.3D-01, -6.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 2.459226 3 N py 10 2.406801 1 C s 99 1.591060 4 C py 157 -1.513081 6 N py 83 1.503143 3 N dxy 11 -1.364575 1 C px 114 -1.309472 4 C dyy 39 -1.261061 2 O s 155 1.243082 6 N s 24 -1.100306 1 C dxx Vector 183 Occ=0.000000D+00 E= 4.318094D+00 MO Center= 4.3D-01, 5.1D-01, 5.8D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.173126 4 C s 68 -4.615172 3 N s 69 -3.249336 3 N px 156 2.880674 6 N px 114 2.462922 4 C dyy 99 -2.399866 4 C py 155 -2.192766 6 N s 10 2.016208 1 C s 12 1.577836 1 C py 184 -1.465838 7 N s Vector 184 Occ=0.000000D+00 E= 4.875609D+00 MO Center= 1.4D-01, -7.0D-02, 2.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.286906 3 N dyz 196 0.957129 7 N dyz 167 0.880024 6 N dyz 86 -0.851292 3 N dyz 202 -0.804703 7 N dyz 173 -0.793538 6 N dyz 194 0.680496 7 N dxz 70 0.628036 3 N py 184 0.617916 7 N s 200 -0.451018 7 N dxz Vector 185 Occ=0.000000D+00 E= 4.901034D+00 MO Center= 7.6D-01, -5.0D-01, 8.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.684648 7 N s 6 -3.094683 1 C s 24 -2.493591 1 C dxx 27 -2.028730 1 C dyy 185 -1.948468 7 N px 181 -1.901892 7 N px 7 -1.734391 1 C px 198 1.633921 7 N dxx 10 1.477192 1 C s 11 -1.473846 1 C px Vector 186 Occ=0.000000D+00 E= 4.911669D+00 MO Center= 1.0D+00, 1.1D-01, 8.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 -1.174816 6 N dxz 6 1.145640 1 C s 184 -1.036947 7 N s 167 1.024543 6 N dyz 171 0.910002 6 N dxz 24 0.877125 1 C dxx 185 0.836875 7 N px 194 -0.836123 7 N dxz 27 0.740087 1 C dyy 173 -0.714593 6 N dyz Vector 187 Occ=0.000000D+00 E= 4.954527D+00 MO Center= 6.3D-01, -5.8D-01, 6.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.555429 7 N dyz 202 -1.221194 7 N dyz 10 1.029100 1 C s 184 -0.900852 7 N s 194 -0.838665 7 N dxz 97 -0.762952 4 C s 80 -0.688614 3 N dyz 93 0.654286 4 C s 200 0.633259 7 N dxz 28 0.622218 1 C dyz Vector 188 Occ=0.000000D+00 E= 4.968180D+00 MO Center= 1.8D-01, -1.6D-01, 1.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.641629 1 C s 184 -2.801991 7 N s 97 -2.325533 4 C s 155 2.198312 6 N s 93 1.488038 4 C s 66 -1.296281 3 N py 6 -1.169350 1 C s 95 -1.172424 4 C py 83 -1.140249 3 N dxy 186 -1.141063 7 N py Vector 189 Occ=0.000000D+00 E= 5.013048D+00 MO Center= 3.2D-01, 3.8D-01, 2.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.645471 6 N s 184 -1.577795 7 N s 97 -1.446800 4 C s 68 1.268581 3 N s 167 -1.220984 6 N dyz 159 -1.160896 6 N s 157 -1.116594 6 N py 173 1.023528 6 N dyz 80 0.982215 3 N dyz 86 -0.918874 3 N dyz Vector 190 Occ=0.000000D+00 E= 5.046819D+00 MO Center= -6.1D-01, 5.5D-02, -5.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.664606 3 N s 78 1.445976 3 N dxz 84 -1.371988 3 N dxz 69 1.326701 3 N px 184 1.322081 7 N s 188 1.159319 7 N s 12 -1.027494 1 C py 159 -0.936534 6 N s 10 -0.915076 1 C s 215 0.691717 9 H s Vector 191 Occ=0.000000D+00 E= 5.083227D+00 MO Center= 3.2D-01, 1.7D-01, 2.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.339016 3 N s 97 -1.726446 4 C s 184 1.629974 7 N s 157 1.350895 6 N py 188 -1.138863 7 N s 159 1.073560 6 N s 225 -1.062697 10 H s 165 0.925251 6 N dxz 200 0.910507 7 N dxz 171 -0.904814 6 N dxz Vector 192 Occ=0.000000D+00 E= 5.095688D+00 MO Center= 3.3D-01, 1.7D-01, 3.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.904869 7 N s 68 2.136357 3 N s 188 -2.036891 7 N s 157 1.811997 6 N py 159 1.763638 6 N s 97 -1.605904 4 C s 186 1.519418 7 N py 155 -1.423991 6 N s 10 -1.392337 1 C s 126 1.221645 5 O s Vector 193 Occ=0.000000D+00 E= 5.119693D+00 MO Center= -2.4D-02, 3.1D-01, -1.8D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.627918 7 N s 10 2.472676 1 C s 155 -1.962888 6 N s 215 1.930629 9 H s 97 1.540394 4 C s 65 1.415981 3 N px 188 -1.144604 7 N s 159 1.134815 6 N s 185 1.076135 7 N px 25 0.998921 1 C dxy Vector 194 Occ=0.000000D+00 E= 5.125331D+00 MO Center= -6.2D-01, -1.2D+00, -5.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.310800 3 N s 97 -1.892695 4 C s 12 -1.282515 1 C py 155 1.180041 6 N s 11 1.111397 1 C px 69 1.006622 3 N px 99 0.956690 4 C py 36 0.856354 2 O px 72 0.834764 3 N s 38 -0.803808 2 O pz Vector 195 Occ=0.000000D+00 E= 5.142974D+00 MO Center= 5.7D-01, 4.1D-01, 5.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.350934 3 N s 155 -2.556558 6 N s 170 2.021568 6 N dxy 157 -1.707692 6 N py 98 1.672778 4 C px 126 -1.397712 5 O s 14 1.310490 1 C s 156 1.311216 6 N px 93 1.240400 4 C s 101 -1.238974 4 C s Vector 196 Occ=0.000000D+00 E= 5.206601D+00 MO Center= -3.0D-01, 2.0D+00, -7.6D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.452795 5 O pz 121 -1.175047 5 O pz 97 0.953757 4 C s 68 -0.916961 3 N s 184 -0.876737 7 N s 129 -0.857271 5 O pz 10 0.508641 1 C s 171 0.498936 6 N dxz 133 0.495521 5 O pz 104 -0.457453 4 C pz Vector 197 Occ=0.000000D+00 E= 5.242189D+00 MO Center= -1.1D-01, 1.1D-01, -7.9D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.717599 7 N s 83 -2.525961 3 N dxy 99 -2.029962 4 C py 126 1.907021 5 O s 170 -1.911611 6 N dxy 12 -1.852180 1 C py 155 -1.699605 6 N s 199 -1.651125 7 N dxy 157 1.423249 6 N py 77 1.393015 3 N dxy Vector 198 Occ=0.000000D+00 E= 5.277972D+00 MO Center= 7.3D-01, -1.6D-01, 6.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.203791 6 N s 184 -5.706419 7 N s 159 -2.606780 6 N s 186 -2.606289 7 N py 39 1.955835 2 O s 12 1.835948 1 C py 188 1.800711 7 N s 199 1.559378 7 N dxy 190 1.372783 7 N py 193 -1.282322 7 N dxy Vector 199 Occ=0.000000D+00 E= 5.314752D+00 MO Center= 8.3D-01, 1.3D-01, 8.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.110201 6 N s 99 1.967168 4 C py 101 1.862894 4 C s 14 -1.555171 1 C s 188 1.478417 7 N s 97 1.331861 4 C s 11 -1.281069 1 C px 170 -1.263060 6 N dxy 130 -1.246403 5 O s 186 -1.246488 7 N py Vector 200 Occ=0.000000D+00 E= 5.340489D+00 MO Center= -6.4D-01, -3.8D-01, -5.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.111927 7 N s 159 -2.682387 6 N s 188 2.569688 7 N s 68 2.315831 3 N s 101 2.014860 4 C s 97 1.876683 4 C s 83 1.761218 3 N dxy 11 -1.741551 1 C px 93 -1.596211 4 C s 185 -1.600418 7 N px Vector 201 Occ=0.000000D+00 E= 5.390246D+00 MO Center= -2.3D-01, 1.1D+00, -5.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.180364 7 N s 10 2.164083 1 C s 159 1.608148 6 N s 14 1.385213 1 C s 11 1.179557 1 C px 6 -1.168997 1 C s 70 -1.161679 3 N py 98 -1.120743 4 C px 216 -1.113409 9 H s 160 -1.077446 6 N px Vector 202 Occ=0.000000D+00 E= 5.600199D+00 MO Center= 8.2D-01, -3.9D-01, 8.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.230039 7 N s 155 -3.486889 6 N s 159 3.186103 6 N s 188 -2.919272 7 N s 25 2.616318 1 C dxy 97 -2.037444 4 C s 101 -2.037755 4 C s 180 -1.894343 7 N s 225 1.653012 10 H s 199 1.506157 7 N dxy Vector 203 Occ=0.000000D+00 E= 5.729275D+00 MO Center= -5.3D-02, 4.0D-02, -4.2D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.350262 6 N s 184 -2.335292 7 N s 215 -2.333360 9 H s 72 -2.104928 3 N s 112 2.021059 4 C dxy 65 -1.662441 3 N px 225 1.647814 10 H s 152 -1.548394 6 N px 68 1.410803 3 N s 10 1.402978 1 C s Vector 204 Occ=0.000000D+00 E= 5.781871D+00 MO Center= -1.3D-01, -4.4D-01, 2.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.608813 7 N s 112 2.389162 4 C dxy 25 1.654043 1 C dxy 98 -1.442298 4 C px 159 1.441259 6 N s 83 -1.433920 3 N dxy 94 -1.428724 4 C px 68 -1.311413 3 N s 170 -1.283890 6 N dxy 66 -1.251245 3 N py Vector 205 Occ=0.000000D+00 E= 5.802080D+00 MO Center= 1.3D-01, -7.2D-02, 1.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 -1.568149 4 C dyy 97 1.529419 4 C s 12 1.360772 1 C py 82 1.134272 3 N dxx 226 -1.007887 10 H s 215 -0.903271 9 H s 164 -0.849853 6 N dxy 160 0.832292 6 N px 170 0.824706 6 N dxy 126 0.798074 5 O s Vector 206 Occ=0.000000D+00 E= 5.957882D+00 MO Center= -9.6D-02, -7.0D-01, 2.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.237468 6 N s 27 -2.002323 1 C dyy 7 1.771978 1 C px 11 1.607739 1 C px 68 1.598786 3 N s 188 -1.524732 7 N s 112 1.432894 4 C dxy 184 -1.408570 7 N s 181 1.367306 7 N px 69 1.242794 3 N px Vector 207 Occ=0.000000D+00 E= 6.009236D+00 MO Center= -6.0D-02, 3.2D-01, 1.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.696083 3 N s 215 -3.379868 9 H s 225 3.083848 10 H s 155 -2.417069 6 N s 82 2.152096 3 N dxx 170 -1.992637 6 N dxy 159 1.762305 6 N s 156 -1.720147 6 N px 184 -1.548411 7 N s 221 -1.503173 9 H px Vector 208 Occ=0.000000D+00 E= 6.253094D+00 MO Center= -5.4D-01, -1.5D+00, -2.6D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.998039 1 C dxy 37 -1.950336 2 O py 8 -1.509901 1 C py 155 -1.512585 6 N s 27 1.482435 1 C dyy 93 1.135258 4 C s 7 -1.116814 1 C px 33 1.105047 2 O py 68 -1.095521 3 N s 184 -0.983262 7 N s Vector 209 Occ=0.000000D+00 E= 6.568594D+00 MO Center= -3.1D-01, 1.7D+00, -8.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.303786 4 C dyy 95 2.846224 4 C py 124 2.358107 5 O py 93 1.953796 4 C s 143 -1.668511 5 O dyy 112 -1.516274 4 C dxy 25 -1.489648 1 C dxy 126 -1.441823 5 O s 155 -1.439806 6 N s 128 1.365727 5 O py Vector 210 Occ=0.000000D+00 E= 6.846016D+00 MO Center= -3.7D-01, 2.4D+00, -9.1D-02, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.885510 5 O dxz 142 -0.985066 5 O dxz 113 0.505414 4 C dxz 138 0.404378 5 O dyz 86 0.232672 3 N dyz 159 -0.216097 6 N s 144 -0.212592 5 O dyz 139 0.180299 5 O dzz 134 -0.175286 5 O dxx 173 -0.171632 6 N dyz Vector 211 Occ=0.000000D+00 E= 6.903216D+00 MO Center= -4.0D-01, 2.1D+00, -9.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.148713 4 C dyy 134 -0.906283 5 O dxx 139 0.873045 5 O dzz 126 -0.834452 5 O s 112 -0.742406 4 C dxy 95 0.731457 4 C py 99 0.621273 4 C py 188 -0.621484 7 N s 145 -0.602900 5 O dzz 111 -0.581670 4 C dxx Vector 212 Occ=0.000000D+00 E= 6.915867D+00 MO Center= -7.9D-01, -1.9D+00, -7.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.235812 1 C dxy 52 0.921309 2 O dzz 48 0.818969 2 O dxy 47 -0.779747 2 O dxx 11 -0.722530 1 C px 54 -0.692667 2 O dxy 184 0.650114 7 N s 58 -0.645085 2 O dzz 24 -0.600272 1 C dxx 43 -0.551858 2 O s Vector 213 Occ=0.000000D+00 E= 6.992214D+00 MO Center= -8.2D-01, -2.1D+00, -8.3D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.373022 2 O dxz 51 1.296131 2 O dyz 68 -1.016746 3 N s 55 -0.994947 2 O dxz 57 -0.905325 2 O dyz 39 -0.859264 2 O s 42 -0.635162 2 O pz 184 0.632799 7 N s 25 0.620130 1 C dxy 28 -0.600208 1 C dyz Vector 214 Occ=0.000000D+00 E= 7.093339D+00 MO Center= -3.8D-01, 2.3D+00, -8.0D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.937348 5 O dyz 144 -1.447255 5 O dyz 115 -1.086733 4 C dyz 184 0.698774 7 N s 129 0.536976 5 O pz 114 0.533348 4 C dyy 136 -0.419539 5 O dxz 155 -0.375339 6 N s 84 -0.337015 3 N dxz 142 0.313632 5 O dxz Vector 215 Occ=0.000000D+00 E= 7.126197D+00 MO Center= -8.1D-01, -2.0D+00, -7.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.988249 2 O s 27 -1.642866 1 C dyy 40 1.348434 2 O px 205 -1.294967 8 H s 49 -1.280013 2 O dxz 48 -1.021197 2 O dxy 54 1.006970 2 O dxy 55 0.963235 2 O dxz 184 0.934515 7 N s 42 0.779841 2 O pz Vector 216 Occ=0.000000D+00 E= 7.287497D+00 MO Center= -6.9D-01, -8.6D-01, -7.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.137835 2 O s 126 2.355062 5 O s 159 -1.635031 6 N s 24 -1.466790 1 C dxx 41 1.398686 2 O py 6 -1.391719 1 C s 128 -1.180560 5 O py 25 -1.113284 1 C dxy 12 1.097200 1 C py 114 -1.097794 4 C dyy Vector 217 Occ=0.000000D+00 E= 7.301000D+00 MO Center= -3.6D-01, 2.3D+00, -9.1D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.615020 4 C dxy 135 -1.817742 5 O dxy 141 1.710829 5 O dxy 127 -0.978785 5 O px 184 -0.838124 7 N s 159 0.781675 6 N s 39 -0.773820 2 O s 64 -0.609590 3 N s 151 0.603555 6 N s 68 0.567882 3 N s Vector 218 Occ=0.000000D+00 E= 7.353736D+00 MO Center= -5.2D-01, 7.6D-01, -7.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.990390 5 O s 39 -4.517393 2 O s 114 -2.795996 4 C dyy 99 -2.669554 4 C py 128 -2.642118 5 O py 12 -2.298516 1 C py 184 2.175903 7 N s 93 -1.569426 4 C s 159 -1.480083 6 N s 111 -1.422477 4 C dxx Vector 219 Occ=0.000000D+00 E= 7.423373D+00 MO Center= -8.1D-01, -1.8D+00, -8.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.570481 5 O s 41 -2.410229 2 O py 39 -2.265249 2 O s 12 -1.885961 1 C py 188 1.749541 7 N s 27 1.740314 1 C dyy 101 1.741040 4 C s 14 -1.705506 1 C s 54 -1.669324 2 O dxy 11 -1.546547 1 C px Vector 220 Occ=0.000000D+00 E= 8.786743D+00 MO Center= -2.2D-01, -7.8D-01, 4.0D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.031546 1 C s 6 5.509845 1 C s 97 3.682071 4 C s 18 -3.064790 1 C dxx 23 -3.061540 1 C dzz 21 -3.027552 1 C dyy 24 -2.972780 1 C dxx 27 -2.929103 1 C dyy 29 -2.873826 1 C dzz 188 -1.900244 7 N s Vector 221 Occ=0.000000D+00 E= 8.862414D+00 MO Center= -1.3D-01, 1.1D+00, -6.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.733656 4 C s 93 5.473495 4 C s 159 -3.619817 6 N s 114 -3.164424 4 C dyy 188 3.111060 7 N s 108 -3.033935 4 C dyy 110 -3.003571 4 C dzz 105 -2.974325 4 C dxx 116 -2.793989 4 C dzz 111 -2.751391 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.272386D+01 MO Center= 1.0D+00, -2.1D-01, 1.0D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.110891 7 N s 155 -5.812615 6 N s 188 -5.031847 7 N s 180 4.959076 7 N s 159 4.481674 6 N s 151 -3.857282 6 N s 14 2.770571 1 C s 197 -2.514290 7 N dzz 192 -2.500237 7 N dxx 101 -2.485798 4 C s Vector 223 Occ=0.000000D+00 E= 1.280320D+01 MO Center= -9.6D-01, 1.5D-01, -7.9D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.452283 3 N s 64 6.513291 3 N s 81 -3.279612 3 N dzz 79 -3.237206 3 N dyy 76 -3.211412 3 N dxx 82 -2.996006 3 N dxx 85 -2.909490 3 N dyy 87 -2.790539 3 N dzz 72 -1.905070 3 N s 60 -1.888618 3 N s Vector 224 Occ=0.000000D+00 E= 1.287483D+01 MO Center= 1.0D+00, 4.2D-02, 1.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.277961 6 N s 155 5.099028 6 N s 180 4.605808 7 N s 184 4.081098 7 N s 166 -2.557028 6 N dyy 168 -2.513802 6 N dzz 163 -2.471831 6 N dxx 172 -2.169336 6 N dyy 195 -2.137322 7 N dyy 169 -2.097643 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.767763D+01 MO Center= -7.7D-01, -1.4D+00, -8.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.045076 2 O s 39 6.006014 2 O s 122 3.134160 5 O s 47 -3.061272 2 O dxx 50 -3.050453 2 O dyy 52 -3.053151 2 O dzz 56 -2.581448 2 O dyy 53 -2.559764 2 O dxx 58 -2.562466 2 O dzz 43 -2.453609 2 O s Vector 226 Occ=0.000000D+00 E= 1.775562D+01 MO Center= -4.5D-01, 1.7D+00, -9.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.478196 5 O s 122 6.856217 5 O s 39 -3.363558 2 O s 137 -3.065449 5 O dyy 134 -3.046439 5 O dxx 139 -3.052969 5 O dzz 35 -2.970471 2 O s 140 -2.689177 5 O dxx 145 -2.676526 5 O dzz 99 -2.574522 4 C py Vector 227 Occ=0.000000D+00 E= 3.575578D+01 MO Center= -1.2D-01, 1.1D+00, -6.6D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.976872 4 C s 93 5.095017 4 C s 89 -4.464176 4 C s 159 -4.074359 6 N s 188 3.325755 7 N s 111 -3.288992 4 C dxx 116 -3.276402 4 C dzz 114 -3.199907 4 C dyy 110 -2.813605 4 C dzz 105 -2.719329 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.584681D+01 MO Center= -2.2D-01, -8.6D-01, 8.0D-03, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.534079 1 C s 6 5.196620 1 C s 2 -4.476875 1 C s 97 3.979941 4 C s 29 -3.301120 1 C dzz 27 -3.212637 1 C dyy 24 -3.103919 1 C dxx 188 -2.871736 7 N s 23 -2.823799 1 C dzz 18 -2.704799 1 C dxx Vector 229 Occ=0.000000D+00 E= 5.024096D+01 MO Center= 7.2D-01, -3.2D-01, 7.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.002030 7 N s 180 4.174420 7 N s 176 -3.478650 7 N s 188 -3.408945 7 N s 68 3.137654 3 N s 155 2.975625 6 N s 151 2.667841 6 N s 201 -2.159153 7 N dyy 147 -2.114300 6 N s 203 -2.110016 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.115124D+01 MO Center= 6.8D-01, -7.9D-03, 7.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -6.879588 7 N s 155 6.597170 6 N s 188 5.367295 7 N s 159 -4.782467 6 N s 68 4.202764 3 N s 147 -2.977208 6 N s 180 -2.945903 7 N s 151 2.925225 6 N s 101 2.856641 4 C s 176 2.772331 7 N s Vector 231 Occ=0.000000D+00 E= 5.129392D+01 MO Center= -2.8D-01, 3.1D-01, -1.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.538755 3 N s 155 -4.950457 6 N s 64 3.986362 3 N s 159 3.836162 6 N s 60 -3.672942 3 N s 151 -2.825114 6 N s 82 -2.748121 3 N dxx 72 -2.642201 3 N s 147 2.625479 6 N s 85 -2.562997 3 N dyy Vector 232 Occ=0.000000D+00 E= 6.703364D+01 MO Center= -4.8D-01, 1.4D+00, -9.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.429880 5 O s 122 4.501478 5 O s 118 -3.817306 5 O s 39 2.594756 2 O s 35 2.552004 2 O s 117 2.390060 5 O s 140 -2.246286 5 O dxx 145 -2.240681 5 O dzz 143 -2.183094 5 O dyy 31 -2.061516 2 O s Vector 233 Occ=0.000000D+00 E= 6.737414D+01 MO Center= -7.4D-01, -1.2D+00, -8.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.324565 2 O s 35 4.543660 2 O s 126 -4.396595 5 O s 31 -3.847693 2 O s 184 -2.905005 7 N s 43 -2.424127 2 O s 30 2.396698 2 O s 53 -2.289889 2 O dxx 56 -2.300323 2 O dyy 58 -2.290628 2 O dzz center of mass -------------- x = -0.15400545 y = 0.09979574 z = -0.02582868 moments of inertia (a.u.) ------------------ 804.791487723182 -56.085135937608 -22.210691364302 -56.085135937608 239.100580326629 13.829466855234 -22.210691364302 13.829466855234 1035.945824287459 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.156757 4.034835 4.034835 -8.226427 1 0 1 0 -1.291391 -2.469599 -2.469599 3.647807 1 0 0 1 0.294096 0.622930 0.622930 -0.951764 2 2 0 0 -25.647275 -79.262946 -79.262946 132.878617 2 1 1 0 3.583140 -14.551847 -14.551847 32.686833 2 1 0 1 0.133434 -6.043494 -6.043494 12.220423 2 0 2 0 -33.968037 -225.406881 -225.406881 416.845726 2 0 1 1 -2.331743 3.744245 3.744245 -9.820234 2 0 0 2 -29.328323 -16.062556 -16.062556 2.796789 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 14.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.445827 -1.890956 0.022235 0.012720 -0.013700 0.009733 2 O -1.577189 -4.124777 -0.147404 0.010710 0.002327 0.001147 3 N -1.854774 0.294154 -0.158839 0.002966 0.005613 0.003557 4 C -0.213840 2.355675 -0.134587 -0.001944 -0.004313 -0.012653 5 O -0.692798 4.599318 -0.175161 -0.001775 0.012516 0.005643 6 N 2.056243 1.149811 0.207018 -0.004159 -0.004893 0.003488 7 N 1.909273 -1.462018 0.178849 -0.014624 -0.005496 -0.006431 8 H -0.918208 -5.255848 1.094418 -0.005711 0.005186 -0.002756 9 H -3.699778 0.410417 -0.574507 0.002477 0.000441 -0.001413 10 H 3.734266 2.034967 0.193761 -0.000660 0.002320 -0.000315 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 14.40 | ---------------------------------------- | WALL | 0.01 | 14.42 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 10 -392.70386342 -1.4D-03 0.01483 0.00406 0.10074 0.39516 1131.6 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.32809 -0.00883 2 Stretch 1 3 1.37918 0.00831 3 Stretch 1 7 1.26948 -0.01483 4 Stretch 2 8 0.95482 -0.00723 5 Stretch 3 4 1.39437 -0.00424 6 Stretch 3 9 1.00269 -0.00207 7 Stretch 4 5 1.21423 0.01251 8 Stretch 4 6 1.37220 -0.00092 9 Stretch 6 7 1.38439 0.00406 10 Stretch 6 10 1.00397 0.00050 11 Bend 1 2 8 110.29093 0.00066 12 Bend 1 3 4 108.58088 0.00164 13 Bend 1 3 9 126.37531 -0.00040 14 Bend 1 7 6 103.55411 0.00155 15 Bend 2 1 3 119.85740 -0.00011 16 Bend 2 1 7 127.30862 -0.00003 17 Bend 3 1 7 112.66505 0.00006 18 Bend 3 4 5 129.40916 0.00334 19 Bend 3 4 6 100.51931 -0.00523 20 Bend 4 3 9 124.08294 -0.00124 21 Bend 4 6 7 114.43559 0.00189 22 Bend 4 6 10 123.80799 -0.00225 23 Bend 5 4 6 129.77528 0.00171 24 Bend 7 6 10 121.02442 0.00033 25 Torsion 1 3 4 5 -177.36360 0.00165 26 Torsion 1 3 4 6 -3.22035 -0.00019 27 Torsion 1 7 6 4 -4.90196 -0.00125 28 Torsion 1 7 6 10 -175.45994 -0.00085 29 Torsion 2 1 3 4 -175.11673 0.00055 30 Torsion 2 1 3 9 -6.03319 0.00048 31 Torsion 2 1 7 6 177.70888 -0.00029 32 Torsion 3 1 2 8 -137.33658 0.00113 33 Torsion 3 1 7 6 2.49106 0.00078 34 Torsion 3 4 6 7 5.01977 0.00058 35 Torsion 3 4 6 10 175.27900 0.00046 36 Torsion 4 3 1 7 0.49829 -0.00042 37 Torsion 5 4 3 9 13.24511 0.00162 38 Torsion 5 4 6 7 179.13188 -0.00113 39 Torsion 5 4 6 10 -10.60889 -0.00125 40 Torsion 6 4 3 9 -172.61164 -0.00021 41 Torsion 7 1 2 8 47.75245 0.00225 42 Torsion 7 1 3 9 169.58182 -0.00050 Restricting large step in mode 1 eval= 1.0D-06 step=-9.6D+02 new=-3.0D-01 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 15.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 1132.8 Time prior to 1st pass: 1132.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7028319887 -6.95D+02 4.58D-04 1.11D-02 1140.2 d= 0,ls=0.0,diis 2 -392.7043745088 -1.54D-03 9.74D-05 3.11D-04 1147.4 d= 0,ls=0.0,diis 3 -392.7044367271 -6.22D-05 2.76D-05 1.25D-04 1154.5 d= 0,ls=0.0,diis 4 -392.7044480043 -1.13D-05 1.41D-05 1.38D-05 1161.8 d= 0,ls=0.0,diis 5 -392.7044496905 -1.69D-06 4.34D-06 1.86D-06 1169.1 d= 0,ls=0.0,diis 6 -392.7044498706 -1.80D-07 1.86D-06 2.45D-07 1176.4 Total DFT energy = -392.704449870579 One electron energy = -1134.145829359225 Coulomb energy = 488.750911296090 Exchange-Corr. energy = -49.825634713055 Nuclear repulsion energy = 302.516102905611 Numeric. integr. density = 51.999991475466 Total iterative time = 43.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970204D+01 MO Center= -8.5D-01, -2.2D+00, -5.5D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553991 2 O s 31 0.464374 2 O s 39 0.025291 2 O s Vector 2 Occ=2.000000D+00 E=-1.960220D+01 MO Center= -3.6D-01, 2.4D+00, -1.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553997 5 O s 118 0.464476 5 O s 126 0.028323 5 O s Vector 3 Occ=2.000000D+00 E=-1.482433D+01 MO Center= 1.1D+00, 6.1D-01, 1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560329 6 N s 147 0.458892 6 N s 155 0.038447 6 N s Vector 4 Occ=2.000000D+00 E=-1.481840D+01 MO Center= -9.9D-01, 1.6D-01, -8.1D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560313 3 N s 60 0.458911 3 N s 68 0.036585 3 N s Vector 5 Occ=2.000000D+00 E=-1.479438D+01 MO Center= 1.0D+00, -7.7D-01, 1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560338 7 N s 176 0.458847 7 N s 184 0.041519 7 N s 188 -0.028919 7 N s Vector 6 Occ=2.000000D+00 E=-1.069354D+01 MO Center= -2.5D-01, -1.0D+00, 3.3D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566472 1 C s 2 0.453287 1 C s 10 0.068701 1 C s 6 0.027814 1 C s Vector 7 Occ=2.000000D+00 E=-1.069088D+01 MO Center= -1.1D-01, 1.2D+00, -8.0D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566519 4 C s 89 0.453300 4 C s 97 0.067222 4 C s 93 0.026908 4 C s Vector 8 Occ=2.000000D+00 E=-1.263615D+00 MO Center= -4.6D-01, -1.5D+00, 3.2D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.418741 2 O s 39 0.261324 2 O s 6 0.208508 1 C s 31 -0.143405 2 O s 64 0.139618 3 N s 180 0.138987 7 N s 151 0.116584 6 N s 10 0.096140 1 C s 30 -0.092345 2 O s 2 -0.088135 1 C s Vector 9 Occ=2.000000D+00 E=-1.209131D+00 MO Center= -3.6D-02, 1.3D-01, 6.0D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.256738 2 O s 151 -0.245113 6 N s 93 -0.208257 4 C s 122 -0.205800 5 O s 39 0.187224 2 O s 64 -0.172669 3 N s 180 -0.154118 7 N s 126 -0.152438 5 O s 31 -0.087840 2 O s 89 0.087354 4 C s Vector 10 Occ=2.000000D+00 E=-1.144505D+00 MO Center= -4.9D-02, 1.3D+00, -4.6D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.407685 5 O s 126 0.273297 5 O s 180 -0.197723 7 N s 151 -0.149810 6 N s 118 -0.140373 5 O s 93 0.129850 4 C s 95 0.111580 4 C py 35 0.108473 2 O s 91 0.094250 4 C py 124 -0.091491 5 O py Vector 11 Occ=2.000000D+00 E=-1.044044D+00 MO Center= -3.5D-01, 1.3D-01, -3.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.424925 3 N s 151 -0.225604 6 N s 68 0.182887 3 N s 180 -0.171972 7 N s 60 -0.145552 3 N s 155 -0.119659 6 N s 184 -0.094458 7 N s 59 -0.093754 3 N s 122 -0.082862 5 O s 147 0.079515 6 N s Vector 12 Occ=2.000000D+00 E=-9.427359D-01 MO Center= 5.5D-01, 6.9D-03, 5.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.306935 6 N s 180 -0.288808 7 N s 6 -0.220595 1 C s 155 0.147451 6 N s 122 -0.140998 5 O s 93 0.135410 4 C s 184 -0.120371 7 N s 35 0.108343 2 O s 147 -0.103369 6 N s 181 0.100850 7 N px Vector 13 Occ=2.000000D+00 E=-7.755394D-01 MO Center= -2.6D-01, -6.2D-01, 2.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.199592 2 O py 93 -0.187250 4 C s 6 0.160210 1 C s 66 -0.152787 3 N py 33 0.134712 2 O py 7 -0.132074 1 C px 41 0.125385 2 O py 152 0.123490 6 N px 151 0.114835 6 N s 205 -0.114024 8 H s Vector 14 Occ=2.000000D+00 E=-7.563091D-01 MO Center= -1.8D-01, -8.6D-02, -1.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.217613 1 C s 93 0.182856 4 C s 180 -0.163632 7 N s 65 0.160780 3 N px 152 -0.146688 6 N px 215 -0.145311 9 H s 64 -0.136619 3 N s 37 0.126954 2 O py 68 -0.123815 3 N s 153 0.115885 6 N py Vector 15 Occ=2.000000D+00 E=-6.675779D-01 MO Center= -4.2D-01, -4.2D-01, -1.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.208870 1 C py 66 -0.192113 3 N py 93 -0.163144 4 C s 4 0.136099 1 C py 37 -0.126190 2 O py 62 -0.126343 3 N py 126 0.124847 5 O s 182 0.124974 7 N py 122 0.121524 5 O s 65 0.115525 3 N px Vector 16 Occ=2.000000D+00 E=-6.403820D-01 MO Center= 7.6D-02, -5.6D-01, 4.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.191034 6 N py 37 -0.145880 2 O py 182 -0.134704 7 N py 38 0.133170 2 O pz 205 0.126415 8 H s 149 0.125636 6 N py 6 0.124367 1 C s 39 -0.123975 2 O s 181 -0.114086 7 N px 66 -0.105097 3 N py Vector 17 Occ=2.000000D+00 E=-5.970400D-01 MO Center= -1.9D-01, -7.9D-02, -1.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.152059 4 C px 67 -0.138231 3 N pz 9 -0.137512 1 C pz 152 -0.124925 6 N px 215 0.125466 9 H s 38 -0.121104 2 O pz 65 -0.116945 3 N px 154 -0.115362 6 N pz 183 -0.109277 7 N pz 71 -0.102707 3 N pz Vector 18 Occ=2.000000D+00 E=-5.889369D-01 MO Center= 1.5D-01, 2.7D-01, -7.0D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.210471 6 N px 65 0.188666 3 N px 225 0.167853 10 H s 148 0.140766 6 N px 61 0.124688 3 N px 94 -0.125167 4 C px 69 0.117592 3 N px 215 -0.112013 9 H s 224 0.111316 10 H s 156 0.108245 6 N px Vector 19 Occ=2.000000D+00 E=-5.342634D-01 MO Center= -4.4D-01, -3.9D-01, -9.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.197296 2 O pz 39 -0.189037 2 O s 36 0.187031 2 O px 42 0.150625 2 O pz 124 0.146849 5 O py 40 0.141944 2 O px 126 0.136605 5 O s 34 0.133914 2 O pz 35 -0.130604 2 O s 32 0.128158 2 O px Vector 20 Occ=2.000000D+00 E=-5.257735D-01 MO Center= -3.3D-01, 1.4D+00, -6.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.273183 5 O s 124 0.263927 5 O py 122 0.204959 5 O s 120 0.186695 5 O py 93 -0.172185 4 C s 95 -0.168835 4 C py 128 0.165999 5 O py 38 -0.154075 2 O pz 42 -0.127688 2 O pz 91 -0.111159 4 C py Vector 21 Occ=2.000000D+00 E=-4.848700D-01 MO Center= -5.4D-01, -9.8D-01, -2.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.316340 2 O px 40 0.271526 2 O px 32 0.213705 2 O px 39 -0.125389 2 O s 42 -0.105796 2 O pz 9 -0.105017 1 C pz 38 -0.102494 2 O pz 125 0.101993 5 O pz 124 -0.099721 5 O py 96 0.096545 4 C pz Vector 22 Occ=2.000000D+00 E=-4.330073D-01 MO Center= 2.9D-01, 2.9D-01, -2.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.214887 5 O pz 183 -0.195672 7 N pz 129 0.183143 5 O pz 187 -0.158294 7 N pz 154 -0.155391 6 N pz 121 0.143982 5 O pz 96 0.133838 4 C pz 158 -0.131611 6 N pz 179 -0.126138 7 N pz 38 0.124878 2 O pz Vector 23 Occ=2.000000D+00 E=-4.239250D-01 MO Center= 6.7D-01, -1.4D-01, 9.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.238474 7 N px 180 0.218868 7 N s 184 0.212239 7 N s 185 0.194046 7 N px 177 0.168106 7 N px 182 -0.149068 7 N py 123 0.148065 5 O px 6 -0.128574 1 C s 127 0.126092 5 O px 186 -0.123514 7 N py Vector 24 Occ=2.000000D+00 E=-3.941148D-01 MO Center= -4.3D-01, 1.4D-01, -1.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.318987 3 N pz 71 0.288598 3 N pz 63 0.205728 3 N pz 154 -0.194395 6 N pz 158 -0.177001 6 N pz 38 -0.133385 2 O pz 125 -0.125224 5 O pz 150 -0.124745 6 N pz 42 -0.123645 2 O pz 129 -0.107966 5 O pz Vector 25 Occ=2.000000D+00 E=-3.545096D-01 MO Center= -1.2D-01, 1.6D+00, -6.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.362044 5 O px 127 0.329329 5 O px 119 0.245827 5 O px 159 -0.175573 6 N s 184 -0.158025 7 N s 112 0.142179 4 C dxy 66 0.129527 3 N py 182 0.106826 7 N py 181 -0.094896 7 N px 152 0.093753 6 N px Vector 26 Occ=2.000000D+00 E=-2.940064D-01 MO Center= 2.9D-01, 3.6D-01, 3.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.246079 6 N pz 154 0.237078 6 N pz 125 -0.223588 5 O pz 183 -0.220301 7 N pz 187 -0.214714 7 N pz 129 -0.207323 5 O pz 9 -0.171463 1 C pz 13 -0.161061 1 C pz 150 0.154891 6 N pz 121 -0.150270 5 O pz Vector 27 Occ=0.000000D+00 E=-1.400389D-02 MO Center= -8.5D-01, -2.5D+00, 7.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 -1.732799 8 H s 101 1.637378 4 C s 188 1.557589 7 N s 16 -1.418389 1 C py 14 -1.285292 1 C s 72 1.051825 3 N s 217 -0.864276 9 H s 103 -0.557414 4 C py 159 -0.374236 6 N s 73 -0.318774 3 N px Vector 28 Occ=0.000000D+00 E= 6.078028D-03 MO Center= 1.7D-01, -9.3D-02, -4.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -1.498103 10 H s 207 1.388893 8 H s 217 -1.381817 9 H s 188 0.996942 7 N s 16 0.851572 1 C py 160 0.685993 6 N px 73 -0.529531 3 N px 161 0.527562 6 N py 72 0.513706 3 N s 226 -0.511220 10 H s Vector 29 Occ=0.000000D+00 E= 1.222113D-02 MO Center= 2.1D-01, 4.5D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.189232 9 H s 227 -2.158797 10 H s 188 1.887440 7 N s 73 1.506831 3 N px 160 1.508808 6 N px 14 -1.471602 1 C s 159 -1.205974 6 N s 101 1.136212 4 C s 216 0.756939 9 H s 226 -0.733866 10 H s Vector 30 Occ=0.000000D+00 E= 4.059670D-02 MO Center= -2.7D-01, -5.4D-01, 3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.996268 1 C py 14 1.745077 1 C s 72 -1.546942 3 N s 17 1.435544 1 C pz 97 1.183566 4 C s 104 0.875286 4 C pz 75 -0.799658 3 N pz 160 0.720520 6 N px 103 0.668533 4 C py 43 0.623697 2 O s Vector 31 Occ=0.000000D+00 E= 4.890382D-02 MO Center= 4.0D-02, -3.3D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.575175 1 C s 101 4.948545 4 C s 72 -2.899409 3 N s 188 -2.897701 7 N s 10 1.798861 1 C s 159 -1.601474 6 N s 97 1.479564 4 C s 217 -1.452608 9 H s 227 -1.366069 10 H s 207 -1.257893 8 H s Vector 32 Occ=0.000000D+00 E= 5.906957D-02 MO Center= -7.0D-01, 9.4D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 2.741226 4 C py 16 2.319581 1 C py 130 -2.273636 5 O s 15 2.134191 1 C px 188 -1.313920 7 N s 207 1.218233 8 H s 72 1.145998 3 N s 159 1.147605 6 N s 43 1.048274 2 O s 101 -0.955544 4 C s Vector 33 Occ=0.000000D+00 E= 6.114949D-02 MO Center= 2.2D-01, -5.6D-01, 2.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.908256 7 N s 15 -4.234387 1 C px 72 -2.590480 3 N s 159 -2.062029 6 N s 16 2.036584 1 C py 217 -1.763871 9 H s 101 1.747304 4 C s 102 1.578387 4 C px 74 1.277591 3 N py 130 -1.256298 5 O s Vector 34 Occ=0.000000D+00 E= 6.635959D-02 MO Center= -2.3D-01, -5.2D-01, -7.4D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.962840 1 C s 72 -2.867008 3 N s 101 2.481171 4 C s 103 -1.927722 4 C py 43 -1.602020 2 O s 159 -1.505770 6 N s 207 -1.435046 8 H s 10 1.219015 1 C s 15 -1.179152 1 C px 130 0.918025 5 O s Vector 35 Occ=0.000000D+00 E= 7.976292D-02 MO Center= -2.8D-01, 2.9D-01, 4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -4.037899 4 C s 14 4.001624 1 C s 16 3.043490 1 C py 104 -1.771199 4 C pz 72 -1.653679 3 N s 188 -1.610975 7 N s 17 1.574340 1 C pz 159 1.499376 6 N s 103 1.304995 4 C py 74 0.860986 3 N py Vector 36 Occ=0.000000D+00 E= 8.706183D-02 MO Center= -1.4D-01, 8.3D-01, -5.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.472292 1 C py 14 -2.119084 1 C s 72 -2.010218 3 N s 43 1.956425 2 O s 104 -1.678237 4 C pz 207 1.601183 8 H s 130 1.464608 5 O s 103 -1.404496 4 C py 188 1.220452 7 N s 101 -0.944840 4 C s Vector 37 Occ=0.000000D+00 E= 9.916758D-02 MO Center= -1.7D-01, -2.7D-01, 3.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 6.189903 3 N s 188 -5.353464 7 N s 101 -5.013714 4 C s 14 4.746827 1 C s 159 3.944812 6 N s 16 -3.426995 1 C py 103 3.427169 4 C py 207 -3.089829 8 H s 102 2.944266 4 C px 43 -2.295707 2 O s Vector 38 Occ=0.000000D+00 E= 1.089464D-01 MO Center= -2.1D-01, 8.8D-01, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.140816 6 N s 14 7.728096 1 C s 101 -6.768507 4 C s 102 -6.722895 4 C px 72 -3.990581 3 N s 217 -3.421548 9 H s 227 3.123877 10 H s 15 -2.688513 1 C px 103 2.440215 4 C py 43 -2.077660 2 O s Vector 39 Occ=0.000000D+00 E= 1.190589D-01 MO Center= 1.6D-01, -7.9D-01, 2.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.562604 4 C s 14 -17.455877 1 C s 188 14.664696 7 N s 159 -11.578472 6 N s 16 -10.890931 1 C py 103 -7.878249 4 C py 190 3.672647 7 N py 161 3.521036 6 N py 207 -3.172731 8 H s 43 -2.864668 2 O s Vector 40 Occ=0.000000D+00 E= 1.349821D-01 MO Center= -1.1D-01, 3.9D-02, -5.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.566492 4 C s 14 -4.585563 1 C s 73 -2.982181 3 N px 16 -2.750337 1 C py 103 -2.115091 4 C py 160 -1.649985 6 N px 10 1.466421 1 C s 217 -1.114970 9 H s 216 -1.089108 9 H s 161 -1.021949 6 N py Vector 41 Occ=0.000000D+00 E= 1.419821D-01 MO Center= -2.4D+00, 2.1D-01, -4.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.485664 1 C s 159 7.829626 6 N s 101 -6.256816 4 C s 16 5.919713 1 C py 73 -5.822542 3 N px 188 -4.896149 7 N s 217 -4.611843 9 H s 72 -3.350796 3 N s 103 3.046498 4 C py 10 2.935295 1 C s Vector 42 Occ=0.000000D+00 E= 1.456135D-01 MO Center= 1.2D+00, 6.3D-01, 3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.095329 1 C s 101 -7.289194 4 C s 188 5.706811 7 N s 159 -5.262293 6 N s 161 5.081577 6 N py 160 3.928122 6 N px 190 2.915388 7 N py 227 -2.722662 10 H s 103 2.323719 4 C py 74 2.197077 3 N py Vector 43 Occ=0.000000D+00 E= 1.545852D-01 MO Center= 1.6D+00, 3.9D-01, 6.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.558572 4 C s 188 -7.278862 7 N s 159 5.986305 6 N s 160 3.985215 6 N px 190 -3.720141 7 N py 14 -3.509540 1 C s 227 -3.274848 10 H s 161 -2.749721 6 N py 73 2.607668 3 N px 10 2.064919 1 C s Vector 44 Occ=0.000000D+00 E= 1.683383D-01 MO Center= -1.8D-01, -9.3D-01, -5.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.184989 4 C s 16 -9.783949 1 C py 159 -7.397144 6 N s 14 -6.173852 1 C s 188 6.017374 7 N s 103 -4.620916 4 C py 190 3.713788 7 N py 10 3.463603 1 C s 207 -3.010494 8 H s 160 -2.402929 6 N px Vector 45 Occ=0.000000D+00 E= 1.865962D-01 MO Center= 1.4D-01, -8.7D-01, -9.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.977799 4 C s 14 -3.946037 1 C s 10 -3.138795 1 C s 188 -2.375946 7 N s 74 -2.331482 3 N py 102 -2.108590 4 C px 190 -2.113755 7 N py 103 -1.996879 4 C py 72 -1.399361 3 N s 159 1.372323 6 N s Vector 46 Occ=0.000000D+00 E= 1.899993D-01 MO Center= 5.6D-01, -4.2D-01, 5.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.854209 4 C s 188 3.386558 7 N s 159 -3.180974 6 N s 189 -2.992962 7 N px 15 2.610585 1 C px 160 2.511239 6 N px 10 -2.144318 1 C s 190 2.032677 7 N py 73 -1.880189 3 N px 206 -1.780634 8 H s Vector 47 Occ=0.000000D+00 E= 2.034517D-01 MO Center= 6.0D-01, -7.5D-01, 8.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.433213 7 N pz 162 -2.307123 6 N pz 43 -2.119657 2 O s 159 1.851645 6 N s 189 -1.262956 7 N px 46 -1.231625 2 O pz 206 0.771028 8 H s 44 -0.762504 2 O px 12 -0.753468 1 C py 14 -0.646866 1 C s Vector 48 Occ=0.000000D+00 E= 2.095183D-01 MO Center= -3.7D-01, -7.1D-02, 7.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.772902 4 C s 72 -10.826447 3 N s 159 -7.482955 6 N s 16 -4.515087 1 C py 97 4.434923 4 C s 103 -3.562354 4 C py 10 2.871716 1 C s 43 -2.559474 2 O s 190 2.217140 7 N py 216 2.006331 9 H s Vector 49 Occ=0.000000D+00 E= 2.220343D-01 MO Center= -2.3D-01, -5.7D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.614025 1 C s 16 5.031784 1 C py 72 -4.017473 3 N s 188 -3.826914 7 N s 97 3.024988 4 C s 10 2.689847 1 C s 206 2.440790 8 H s 159 -2.130584 6 N s 17 -2.045432 1 C pz 75 1.766895 3 N pz Vector 50 Occ=0.000000D+00 E= 2.315547D-01 MO Center= -3.6D-01, -1.9D-01, -9.3D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.769908 1 C s 74 5.728637 3 N py 16 5.672258 1 C py 101 -4.119256 4 C s 15 -3.783678 1 C px 190 -3.526697 7 N py 160 3.202624 6 N px 72 -2.738063 3 N s 102 2.703457 4 C px 10 2.356068 1 C s Vector 51 Occ=0.000000D+00 E= 2.409051D-01 MO Center= -2.7D-01, -5.8D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.065617 6 N s 72 -5.494480 3 N s 226 -3.007200 10 H s 101 -2.917662 4 C s 190 -2.379123 7 N py 102 -2.233241 4 C px 17 -2.116488 1 C pz 16 2.061523 1 C py 188 1.948994 7 N s 161 1.862496 6 N py Vector 52 Occ=0.000000D+00 E= 2.473002D-01 MO Center= -1.3D-01, -1.1D+00, 8.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.005043 1 C s 159 -6.706419 6 N s 16 6.254874 1 C py 161 6.132456 6 N py 188 5.891838 7 N s 10 4.639902 1 C s 101 -4.475496 4 C s 15 3.649291 1 C px 72 -3.461888 3 N s 73 -3.460273 3 N px Vector 53 Occ=0.000000D+00 E= 2.590399D-01 MO Center= -2.2D-01, -5.8D-01, 3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 20.885442 6 N s 188 -11.801042 7 N s 101 -9.472553 4 C s 190 -8.391289 7 N py 16 7.969761 1 C py 14 7.901583 1 C s 72 -6.000374 3 N s 43 -4.209792 2 O s 161 -3.753662 6 N py 206 2.828358 8 H s Vector 54 Occ=0.000000D+00 E= 2.688674D-01 MO Center= -1.8D-02, 2.0D-01, 2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 5.011723 3 N px 216 4.731610 9 H s 14 -4.409089 1 C s 226 4.141151 10 H s 159 -3.835205 6 N s 10 -3.482400 1 C s 188 3.237133 7 N s 97 -3.009987 4 C s 160 -2.932332 6 N px 74 -2.478971 3 N py Vector 55 Occ=0.000000D+00 E= 2.774807D-01 MO Center= -3.0D-01, -1.9D-01, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.838637 1 C s 101 -6.650771 4 C s 159 -5.910144 6 N s 72 -4.500378 3 N s 206 4.411060 8 H s 216 4.268078 9 H s 73 4.167269 3 N px 97 -3.560242 4 C s 43 -3.083489 2 O s 74 2.916085 3 N py Vector 56 Occ=0.000000D+00 E= 2.889873D-01 MO Center= 6.9D-02, 5.2D-01, -3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.436087 7 N s 159 -19.670660 6 N s 14 -9.265981 1 C s 101 8.320323 4 C s 190 7.165977 7 N py 161 6.833840 6 N py 10 -3.440257 1 C s 74 -3.032913 3 N py 160 2.870738 6 N px 184 -2.868746 7 N s Vector 57 Occ=0.000000D+00 E= 2.976628D-01 MO Center= -1.0D-01, -1.5D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.995811 3 N s 161 -6.436919 6 N py 101 5.029101 4 C s 102 4.788719 4 C px 188 -4.754292 7 N s 216 -4.725849 9 H s 14 -4.477713 1 C s 43 -4.303061 2 O s 73 -3.584750 3 N px 189 -3.391628 7 N px Vector 58 Occ=0.000000D+00 E= 3.042845D-01 MO Center= -2.4D-01, -3.0D-01, 3.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.228478 3 N s 188 6.403201 7 N s 101 -6.181479 4 C s 190 5.046442 7 N py 161 4.153657 6 N py 43 -3.591942 2 O s 14 3.399847 1 C s 97 -3.336930 4 C s 159 -3.128539 6 N s 16 -3.021511 1 C py Vector 59 Occ=0.000000D+00 E= 3.218099D-01 MO Center= -3.8D-01, 1.6D+00, -4.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -4.853849 7 N s 159 4.670257 6 N s 104 3.346298 4 C pz 43 3.020857 2 O s 17 -2.750896 1 C pz 16 2.568070 1 C py 72 -2.522887 3 N s 133 -2.438970 5 O pz 206 -2.248414 8 H s 161 -2.199271 6 N py Vector 60 Occ=0.000000D+00 E= 3.327015D-01 MO Center= 2.4D-01, 3.8D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.635830 7 N s 72 -8.730532 3 N s 73 -7.706548 3 N px 160 -5.770879 6 N px 226 4.495661 10 H s 216 -4.294656 9 H s 190 3.028906 7 N py 217 -2.873446 9 H s 159 -2.782124 6 N s 227 2.793093 10 H s Vector 61 Occ=0.000000D+00 E= 3.393113D-01 MO Center= -5.2D-02, 1.1D+00, -6.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 26.910332 6 N s 188 -23.244426 7 N s 14 8.077002 1 C s 101 -7.576284 4 C s 190 -7.277075 7 N py 161 -6.430286 6 N py 103 4.352452 4 C py 97 -4.040966 4 C s 102 -3.808019 4 C px 43 -3.510240 2 O s Vector 62 Occ=0.000000D+00 E= 3.449716D-01 MO Center= 3.5D-02, 2.0D+00, -6.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 25.599487 6 N s 101 -24.026032 4 C s 188 -23.477010 7 N s 14 22.963455 1 C s 103 11.602731 4 C py 16 11.129738 1 C py 97 -6.396567 4 C s 161 -6.379418 6 N py 160 -5.718490 6 N px 190 -5.626413 7 N py Vector 63 Occ=0.000000D+00 E= 3.566626D-01 MO Center= 2.3D-01, 4.2D-01, -4.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 25.322479 6 N s 188 -24.522842 7 N s 101 -21.330529 4 C s 14 17.733981 1 C s 16 14.448163 1 C py 190 -10.577844 7 N py 103 8.325820 4 C py 161 -7.569093 6 N py 130 6.644528 5 O s 72 -4.477756 3 N s Vector 64 Occ=0.000000D+00 E= 3.729014D-01 MO Center= -3.6D-01, -9.7D-01, 2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.239479 2 O s 188 -9.891269 7 N s 101 -5.144435 4 C s 97 -5.067952 4 C s 160 -4.880364 6 N px 16 3.650506 1 C py 74 3.506083 3 N py 159 3.366408 6 N s 226 3.073696 10 H s 189 3.016048 7 N px Vector 65 Occ=0.000000D+00 E= 3.853528D-01 MO Center= -1.0D-01, 1.4D-01, 5.1D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.423116 3 N s 160 8.705036 6 N px 159 -8.621987 6 N s 10 -7.094791 1 C s 73 6.315143 3 N px 101 -5.192719 4 C s 226 -4.934809 10 H s 188 4.211301 7 N s 184 3.647084 7 N s 16 3.328686 1 C py Vector 66 Occ=0.000000D+00 E= 4.001203D-01 MO Center= -4.9D-01, 1.2D+00, -5.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.163402 5 O s 74 -5.801640 3 N py 188 -5.552273 7 N s 43 -5.035692 2 O s 97 -4.427353 4 C s 132 -3.762448 5 O py 161 -3.727844 6 N py 45 -1.976209 2 O py 15 1.778641 1 C px 99 -1.643236 4 C py Vector 67 Occ=0.000000D+00 E= 4.693637D-01 MO Center= -4.0D-01, -1.7D-02, -1.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.269189 6 N s 101 -5.539388 4 C s 216 -5.347553 9 H s 130 4.121746 5 O s 188 -4.096411 7 N s 73 -3.867603 3 N px 99 -3.312802 4 C py 12 3.229906 1 C py 16 3.076396 1 C py 68 -3.081331 3 N s Vector 68 Occ=0.000000D+00 E= 5.020817D-01 MO Center= 7.5D-02, 1.5D-01, -7.5D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 15.277934 6 N s 188 -13.926098 7 N s 10 9.171212 1 C s 97 -7.542323 4 C s 101 -6.810389 4 C s 14 6.597876 1 C s 190 -5.549877 7 N py 161 -4.228718 6 N py 130 3.866722 5 O s 226 -3.495735 10 H s Vector 69 Occ=0.000000D+00 E= 5.182811D-01 MO Center= -3.1D-01, -1.1D+00, 2.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.534895 6 N s 97 -7.618944 4 C s 10 7.093160 1 C s 188 -5.897484 7 N s 43 -3.100835 2 O s 206 -3.084394 8 H s 190 -2.839051 7 N py 130 2.774281 5 O s 226 -2.518382 10 H s 72 2.198112 3 N s Vector 70 Occ=0.000000D+00 E= 5.376005D-01 MO Center= -5.1D-02, -6.3D-01, -4.3D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.630673 4 C s 10 12.015314 1 C s 101 5.755139 4 C s 159 -5.780793 6 N s 72 -4.140344 3 N s 93 -3.833140 4 C s 14 3.085777 1 C s 6 -2.884475 1 C s 11 2.710424 1 C px 73 -2.654724 3 N px Vector 71 Occ=0.000000D+00 E= 5.477142D-01 MO Center= -1.5D-01, -2.8D-01, -9.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.519812 6 N s 188 -6.581350 7 N s 101 -5.951264 4 C s 97 -5.623927 4 C s 72 4.909891 3 N s 216 -3.659381 9 H s 11 2.902277 1 C px 68 2.568053 3 N s 14 2.407169 1 C s 73 -2.370278 3 N px Vector 72 Occ=0.000000D+00 E= 5.695466D-01 MO Center= -2.2D-01, -7.8D-01, 2.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 17.529725 1 C s 188 -8.013287 7 N s 14 7.539399 1 C s 72 -7.186855 3 N s 159 6.625305 6 N s 6 -4.762533 1 C s 97 3.860315 4 C s 16 3.487650 1 C py 43 -3.399426 2 O s 12 3.156950 1 C py Vector 73 Occ=0.000000D+00 E= 5.987290D-01 MO Center= 1.7D-01, -4.5D-01, 1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.855464 3 N s 10 -5.963079 1 C s 68 5.827042 3 N s 188 5.396392 7 N s 14 -4.536047 1 C s 99 4.482671 4 C py 12 -3.747879 1 C py 97 -3.363090 4 C s 155 3.330952 6 N s 16 -3.139828 1 C py Vector 74 Occ=0.000000D+00 E= 6.102607D-01 MO Center= 1.9D-01, -1.5D-01, 7.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.505031 7 N s 97 8.735973 4 C s 159 -7.942140 6 N s 101 7.726329 4 C s 14 -6.978766 1 C s 72 5.125052 3 N s 16 -4.448828 1 C py 68 4.291825 3 N s 160 3.938761 6 N px 10 -3.831775 1 C s Vector 75 Occ=0.000000D+00 E= 6.374202D-01 MO Center= -2.1D-01, -5.2D-01, -3.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.904900 4 C s 72 -9.167650 3 N s 68 -6.093213 3 N s 99 -5.691911 4 C py 16 5.027169 1 C py 10 -4.667058 1 C s 188 4.594540 7 N s 43 3.819129 2 O s 159 -3.726600 6 N s 160 3.594904 6 N px Vector 76 Occ=0.000000D+00 E= 6.455848D-01 MO Center= -8.7D-02, 8.4D-01, 1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.977774 1 C s 188 -3.883513 7 N s 161 -3.705212 6 N py 226 3.323309 10 H s 97 -2.953219 4 C s 99 2.953883 4 C py 43 -2.807053 2 O s 11 -2.740877 1 C px 160 -2.471797 6 N px 206 2.345749 8 H s Vector 77 Occ=0.000000D+00 E= 6.581753D-01 MO Center= -1.3D-01, 8.2D-01, -3.2D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.311142 4 C s 159 -10.225774 6 N s 216 -5.532073 9 H s 98 5.135622 4 C px 72 4.895923 3 N s 102 4.894878 4 C px 73 -4.617812 3 N px 101 4.282406 4 C s 11 -4.105095 1 C px 184 4.049497 7 N s Vector 78 Occ=0.000000D+00 E= 6.664100D-01 MO Center= 2.3D-01, -6.0D-02, -3.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.687211 4 C s 216 4.415903 9 H s 72 -3.999245 3 N s 159 4.011449 6 N s 226 -3.954507 10 H s 11 -3.806062 1 C px 188 2.983020 7 N s 73 2.835873 3 N px 160 2.831330 6 N px 189 -2.549969 7 N px Vector 79 Occ=0.000000D+00 E= 6.966904D-01 MO Center= -7.2D-01, -8.6D-01, -1.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.536284 3 N s 10 -6.405843 1 C s 14 -6.275529 1 C s 184 -5.050680 7 N s 97 -4.226875 4 C s 68 -3.561457 3 N s 73 3.252278 3 N px 159 2.819590 6 N s 6 2.747503 1 C s 155 -2.650705 6 N s Vector 80 Occ=0.000000D+00 E= 7.172622D-01 MO Center= -3.0D-01, -4.9D-02, 7.8D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.952976 4 C s 14 -5.725751 1 C s 97 4.756350 4 C s 72 -3.667844 3 N s 12 3.037450 1 C py 159 2.844089 6 N s 10 2.499716 1 C s 73 -2.368278 3 N px 130 -2.363907 5 O s 216 -2.285263 9 H s Vector 81 Occ=0.000000D+00 E= 7.232872D-01 MO Center= 2.6D-02, 7.5D-01, -1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.664548 4 C s 12 4.595544 1 C py 43 4.596120 2 O s 130 4.577628 5 O s 99 -3.731449 4 C py 16 3.212519 1 C py 160 3.173005 6 N px 226 -3.119316 10 H s 10 -2.888303 1 C s 72 -2.573873 3 N s Vector 82 Occ=0.000000D+00 E= 7.313788D-01 MO Center= -2.5D-01, 7.1D-01, 1.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.075870 4 C s 101 7.143222 4 C s 72 -5.230530 3 N s 98 -4.195898 4 C px 14 -4.160624 1 C s 155 3.741122 6 N s 130 -3.720370 5 O s 188 3.396305 7 N s 73 -3.058853 3 N px 10 2.758147 1 C s Vector 83 Occ=0.000000D+00 E= 7.556090D-01 MO Center= 1.0D-01, 7.8D-02, 5.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.292750 3 N s 14 -4.072026 1 C s 72 3.823214 3 N s 101 3.741220 4 C s 98 3.000558 4 C px 159 -2.836200 6 N s 155 -2.720098 6 N s 16 -2.099168 1 C py 99 2.036613 4 C py 39 1.992723 2 O s Vector 84 Occ=0.000000D+00 E= 7.593497D-01 MO Center= -2.1D-01, 2.7D-01, 6.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.212444 4 C s 99 6.000669 4 C py 159 -5.114725 6 N s 14 -4.920314 1 C s 43 4.935960 2 O s 68 4.882430 3 N s 11 4.337640 1 C px 155 4.323115 6 N s 12 4.035259 1 C py 130 -3.676261 5 O s Vector 85 Occ=0.000000D+00 E= 7.838310D-01 MO Center= 1.0D+00, 9.7D-03, 6.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.385694 6 N s 155 -6.138553 6 N s 160 -4.692258 6 N px 97 -3.712596 4 C s 226 3.617840 10 H s 72 -3.168956 3 N s 161 -3.000625 6 N py 73 -2.446148 3 N px 184 -2.345487 7 N s 151 2.314008 6 N s Vector 86 Occ=0.000000D+00 E= 8.000163D-01 MO Center= -2.3D-01, -3.3D-01, 2.4D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.082089 2 O s 184 -4.923895 7 N s 12 3.702096 1 C py 97 -2.661774 4 C s 188 -2.347611 7 N s 155 -2.123171 6 N s 11 1.923507 1 C px 161 -1.725967 6 N py 98 1.668569 4 C px 99 1.562503 4 C py Vector 87 Occ=0.000000D+00 E= 8.224219D-01 MO Center= 2.9D-01, -2.2D-01, -9.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.376628 7 N s 159 -10.526622 6 N s 14 -6.877138 1 C s 101 6.722050 4 C s 97 5.731813 4 C s 184 -2.830607 7 N s 161 2.527744 6 N py 103 -2.461380 4 C py 43 -2.194884 2 O s 99 -2.075453 4 C py Vector 88 Occ=0.000000D+00 E= 8.310532D-01 MO Center= -3.9D-01, -2.8D-01, -1.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 14.769078 3 N s 72 -7.810029 3 N s 97 -7.406878 4 C s 160 -4.939040 6 N px 184 -4.724390 7 N s 159 4.450257 6 N s 10 -4.401094 1 C s 226 4.048040 10 H s 64 -3.883942 3 N s 130 3.447538 5 O s Vector 89 Occ=0.000000D+00 E= 8.413485D-01 MO Center= 7.3D-02, 2.4D-01, 5.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.422667 1 C s 184 -8.281208 7 N s 155 -6.875820 6 N s 73 -6.762878 3 N px 97 6.417494 4 C s 72 -6.286324 3 N s 160 -5.159137 6 N px 159 5.102603 6 N s 216 -5.080480 9 H s 130 -2.469330 5 O s Vector 90 Occ=0.000000D+00 E= 8.464371D-01 MO Center= 8.3D-01, -7.0D-01, 5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.904607 7 N s 159 -13.525577 6 N s 14 -6.262928 1 C s 101 5.375659 4 C s 10 -4.950550 1 C s 184 -4.198179 7 N s 161 2.518769 6 N py 97 2.346440 4 C s 72 -2.223423 3 N s 99 -2.218951 4 C py Vector 91 Occ=0.000000D+00 E= 8.604224D-01 MO Center= 6.7D-01, -9.9D-02, 1.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.076330 6 N s 188 -10.507048 7 N s 97 -5.849507 4 C s 101 -4.622042 4 C s 160 -4.323358 6 N px 14 3.891378 1 C s 161 -3.824662 6 N py 155 -3.438181 6 N s 72 -2.850039 3 N s 226 2.806268 10 H s Vector 92 Occ=0.000000D+00 E= 8.848628D-01 MO Center= 5.0D-02, -4.6D-01, 1.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.783405 6 N s 155 -8.147801 6 N s 188 -7.365733 7 N s 101 -7.138102 4 C s 14 5.525810 1 C s 184 5.023927 7 N s 16 4.619479 1 C py 190 -4.023935 7 N py 97 4.002772 4 C s 186 3.987638 7 N py Vector 93 Occ=0.000000D+00 E= 9.349878D-01 MO Center= 1.8D-01, -1.6D-01, -1.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.786996 7 N s 155 -12.939333 6 N s 159 8.346706 6 N s 101 -8.189117 4 C s 10 -7.667610 1 C s 14 7.422364 1 C s 188 -7.183298 7 N s 16 4.972739 1 C py 98 4.909545 4 C px 11 -4.801132 1 C px Vector 94 Occ=0.000000D+00 E= 9.428805D-01 MO Center= 2.9D-01, -5.8D-01, 1.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.167274 6 N s 188 -5.098518 7 N s 10 3.969628 1 C s 68 -2.855836 3 N s 190 -2.463039 7 N py 185 2.407485 7 N px 186 1.887425 7 N py 14 1.653807 1 C s 157 1.649478 6 N py 184 -1.649997 7 N s Vector 95 Occ=0.000000D+00 E= 9.559019D-01 MO Center= -2.5D-01, -7.7D-01, 1.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 13.299264 6 N s 188 -12.137801 7 N s 101 -6.642329 4 C s 14 6.555759 1 C s 16 4.077818 1 C py 190 -3.664293 7 N py 161 -3.214461 6 N py 72 -3.007813 3 N s 155 -2.925003 6 N s 43 2.587729 2 O s Vector 96 Occ=0.000000D+00 E= 9.732061D-01 MO Center= 2.3D-01, 7.1D-02, 3.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.367234 7 N s 159 -11.215186 6 N s 184 -9.278286 7 N s 155 8.067330 6 N s 43 6.580395 2 O s 130 -6.159443 5 O s 99 6.023863 4 C py 12 5.445699 1 C py 190 4.611099 7 N py 161 4.489404 6 N py Vector 97 Occ=0.000000D+00 E= 9.881212D-01 MO Center= -1.6D-01, 1.6D-02, -5.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.978956 3 N s 97 -7.911136 4 C s 99 6.767502 4 C py 155 6.427890 6 N s 10 -6.225890 1 C s 188 5.211183 7 N s 69 4.991776 3 N px 159 -4.393932 6 N s 184 4.167942 7 N s 14 -3.972110 1 C s Vector 98 Occ=0.000000D+00 E= 1.033672D+00 MO Center= -1.4D-01, -1.9D-02, 3.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.902281 4 C s 43 -4.656678 2 O s 10 4.387640 1 C s 68 -4.394625 3 N s 101 4.408240 4 C s 188 3.814906 7 N s 155 -3.615975 6 N s 99 -3.522862 4 C py 39 3.132087 2 O s 16 -2.497252 1 C py Vector 99 Occ=0.000000D+00 E= 1.049606D+00 MO Center= -5.2D-01, -3.2D-01, -1.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.303568 1 C s 155 -4.476889 6 N s 184 -4.246280 7 N s 72 -4.105511 3 N s 39 -4.016043 2 O s 69 -3.965675 3 N px 97 3.621551 4 C s 126 -3.353419 5 O s 68 -2.889054 3 N s 114 2.443638 4 C dyy Vector 100 Occ=0.000000D+00 E= 1.086456D+00 MO Center= -8.9D-02, 1.0D+00, 3.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 5.667354 4 C py 130 -5.397074 5 O s 69 4.743262 3 N px 68 4.348126 3 N s 10 -3.310799 1 C s 101 -3.290442 4 C s 14 2.861637 1 C s 128 2.770105 5 O py 103 2.681500 4 C py 126 -2.601039 5 O s Vector 101 Occ=0.000000D+00 E= 1.097126D+00 MO Center= -1.2D-01, -2.0D-01, -7.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.446020 7 N s 188 7.478893 7 N s 159 -7.131372 6 N s 156 5.634615 6 N px 97 5.323714 4 C s 99 -4.749890 4 C py 11 -4.691066 1 C px 68 -4.662917 3 N s 155 -4.334334 6 N s 185 -3.599361 7 N px Vector 102 Occ=0.000000D+00 E= 1.102505D+00 MO Center= -6.0D-01, -1.2D+00, -2.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.040277 2 O s 101 -6.451692 4 C s 188 -6.106464 7 N s 16 6.037298 1 C py 14 5.255723 1 C s 97 5.241063 4 C s 68 -2.811711 3 N s 103 2.684858 4 C py 126 -2.650828 5 O s 155 -2.624506 6 N s Vector 103 Occ=0.000000D+00 E= 1.106776D+00 MO Center= -1.9D-01, -8.8D-02, -1.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.724356 2 O s 184 -3.987578 7 N s 69 -3.940965 3 N px 12 3.020656 1 C py 68 -2.677542 3 N s 72 -2.373405 3 N s 39 -2.324486 2 O s 97 -2.147660 4 C s 215 -2.149163 9 H s 155 1.877722 6 N s Vector 104 Occ=0.000000D+00 E= 1.152398D+00 MO Center= -6.7D-01, -4.8D-01, -1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.445434 1 C s 184 -6.529371 7 N s 39 3.805113 2 O s 159 3.523561 6 N s 12 3.159767 1 C py 11 2.802730 1 C px 72 -2.274343 3 N s 130 -2.114343 5 O s 68 -1.982885 3 N s 14 1.831665 1 C s Vector 105 Occ=0.000000D+00 E= 1.179745D+00 MO Center= -3.3D-01, 2.0D-01, 3.7D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -6.468422 7 N s 39 6.240493 2 O s 12 4.903616 1 C py 11 4.148842 1 C px 97 2.931436 4 C s 130 -2.909086 5 O s 10 2.505174 1 C s 226 -2.079185 10 H s 126 1.913664 5 O s 186 -1.774118 7 N py Vector 106 Occ=0.000000D+00 E= 1.196106D+00 MO Center= -6.7D-02, 5.0D-01, -3.2D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.206696 1 C s 184 -7.759580 7 N s 97 -6.324983 4 C s 68 5.053329 3 N s 99 4.690799 4 C py 11 3.961925 1 C px 155 3.743170 6 N s 126 -3.612015 5 O s 188 -2.727336 7 N s 14 -2.537764 1 C s Vector 107 Occ=0.000000D+00 E= 1.221407D+00 MO Center= -6.3D-02, 1.0D+00, 7.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.559952 1 C s 39 -2.453476 2 O s 68 -2.432910 3 N s 157 -2.408631 6 N py 184 -1.652468 7 N s 97 1.544473 4 C s 98 1.543162 4 C px 41 -1.500218 2 O py 11 -1.481288 1 C px 102 1.452541 4 C px Vector 108 Occ=0.000000D+00 E= 1.230526D+00 MO Center= -2.5D-01, 1.4D+00, -8.0D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.053603 3 N s 97 -6.038308 4 C s 10 -3.238040 1 C s 11 2.788641 1 C px 184 -2.676372 7 N s 14 -2.596370 1 C s 155 2.515883 6 N s 156 -2.311581 6 N px 99 1.884833 4 C py 39 1.811898 2 O s Vector 109 Occ=0.000000D+00 E= 1.252510D+00 MO Center= -1.7D-01, 1.3D+00, -5.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.111102 4 C s 188 5.370185 7 N s 126 -4.235033 5 O s 159 -3.414515 6 N s 10 -3.375499 1 C s 101 3.347481 4 C s 157 -3.242501 6 N py 14 -2.918322 1 C s 72 -2.297679 3 N s 127 -2.209189 5 O px Vector 110 Occ=0.000000D+00 E= 1.269413D+00 MO Center= -1.7D-01, -5.1D-01, 1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.190482 3 N s 97 -7.048924 4 C s 184 -5.435294 7 N s 10 -3.178429 1 C s 126 2.977951 5 O s 11 2.954213 1 C px 156 -2.396743 6 N px 155 2.263556 6 N s 72 2.189022 3 N s 159 2.084448 6 N s Vector 111 Occ=0.000000D+00 E= 1.284390D+00 MO Center= -3.8D-01, 7.3D-02, -3.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.574888 2 O s 11 7.644895 1 C px 184 -7.326280 7 N s 12 6.493875 1 C py 155 6.059627 6 N s 126 -5.970646 5 O s 159 -5.139784 6 N s 98 -4.745398 4 C px 70 -4.364618 3 N py 188 3.444153 7 N s Vector 112 Occ=0.000000D+00 E= 1.311115D+00 MO Center= -1.8D-01, -1.2D-01, 1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.423154 1 C s 97 -9.260319 4 C s 159 8.762522 6 N s 188 -7.863682 7 N s 12 6.754813 1 C py 184 6.114223 7 N s 68 -5.859141 3 N s 70 5.554229 3 N py 72 -4.357343 3 N s 155 -4.076576 6 N s Vector 113 Occ=0.000000D+00 E= 1.340738D+00 MO Center= 6.1D-02, 3.0D-02, 3.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.104003 5 O s 184 9.053974 7 N s 12 -7.515787 1 C py 159 6.473648 6 N s 99 -6.310713 4 C py 157 6.280120 6 N py 39 -5.710947 2 O s 10 5.231164 1 C s 188 -4.944416 7 N s 186 3.730984 7 N py Vector 114 Occ=0.000000D+00 E= 1.376859D+00 MO Center= 1.3D-01, 2.1D-01, -2.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.518771 4 C s 68 3.586517 3 N s 69 3.099386 3 N px 10 -2.974421 1 C s 126 -2.659106 5 O s 12 -2.486907 1 C py 99 2.488473 4 C py 226 -2.250959 10 H s 70 -2.096557 3 N py 160 2.003513 6 N px Vector 115 Occ=0.000000D+00 E= 1.382090D+00 MO Center= -3.3D-01, -1.6D+00, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.937935 4 C s 184 -4.209605 7 N s 157 -3.023067 6 N py 206 -2.837147 8 H s 159 -2.473675 6 N s 68 2.086324 3 N s 12 -1.977346 1 C py 98 1.369791 4 C px 11 1.362032 1 C px 70 -1.315188 3 N py Vector 116 Occ=0.000000D+00 E= 1.430299D+00 MO Center= 1.3D-01, 2.6D-01, -1.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.996993 1 C s 99 10.011279 4 C py 97 8.873668 4 C s 126 -8.329281 5 O s 68 7.045168 3 N s 130 -5.330459 5 O s 155 5.169553 6 N s 101 4.585195 4 C s 6 -4.504023 1 C s 184 -4.507239 7 N s Vector 117 Occ=0.000000D+00 E= 1.451467D+00 MO Center= -3.5D-02, 3.3D-01, -9.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.306804 6 N s 155 6.850891 6 N s 126 -6.795927 5 O s 99 6.432594 4 C py 98 -5.663587 4 C px 69 3.911743 3 N px 215 3.570633 9 H s 156 -3.478085 6 N px 216 3.434668 9 H s 226 -3.153894 10 H s Vector 118 Occ=0.000000D+00 E= 1.458889D+00 MO Center= -9.1D-01, 3.6D-02, -1.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.571632 4 C py 126 -6.303899 5 O s 216 -4.817518 9 H s 156 -4.740701 6 N px 39 -4.064575 2 O s 68 4.033029 3 N s 72 3.818763 3 N s 155 3.480144 6 N s 159 3.318294 6 N s 97 -3.089145 4 C s Vector 119 Occ=0.000000D+00 E= 1.478903D+00 MO Center= 4.6D-02, -6.8D-02, -7.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.978220 1 C s 159 6.229158 6 N s 97 -5.911501 4 C s 188 -5.892816 7 N s 126 -5.170029 5 O s 39 4.229893 2 O s 99 3.766381 4 C py 6 -3.213354 1 C s 93 2.927914 4 C s 14 2.843729 1 C s Vector 120 Occ=0.000000D+00 E= 1.517899D+00 MO Center= 1.4D-01, 7.9D-01, -2.7D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.280246 7 N s 126 4.009170 5 O s 157 4.021682 6 N py 97 3.888633 4 C s 155 -3.437242 6 N s 114 -2.710795 4 C dyy 186 2.665951 7 N py 12 -2.609942 1 C py 93 -2.527376 4 C s 70 -2.260278 3 N py Vector 121 Occ=0.000000D+00 E= 1.543869D+00 MO Center= -1.2D-01, 8.7D-01, -3.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.928079 4 C s 72 -7.546538 3 N s 10 6.970572 1 C s 101 6.848746 4 C s 93 -6.335914 4 C s 111 -5.439919 4 C dxx 159 -5.453177 6 N s 68 -5.330108 3 N s 126 5.242811 5 O s 114 -4.646074 4 C dyy Vector 122 Occ=0.000000D+00 E= 1.558289D+00 MO Center= -3.5D-02, -3.7D-02, -1.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.381527 4 C s 68 -10.303359 3 N s 99 -8.423415 4 C py 69 -8.077545 3 N px 156 6.593872 6 N px 10 5.890876 1 C s 155 -5.556776 6 N s 72 -5.428381 3 N s 12 4.685958 1 C py 215 -4.410339 9 H s Vector 123 Occ=0.000000D+00 E= 1.572044D+00 MO Center= 2.1D-01, -1.3D-01, 1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.351500 1 C s 14 4.906446 1 C s 72 -4.394647 3 N s 98 -4.277919 4 C px 24 -4.201534 1 C dxx 156 -4.150463 6 N px 6 -4.079671 1 C s 70 -4.056920 3 N py 155 3.717889 6 N s 160 -3.427292 6 N px Vector 124 Occ=0.000000D+00 E= 1.612774D+00 MO Center= -3.6D-01, 1.9D-01, 3.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.233389 6 N s 126 -3.686424 5 O s 99 3.637070 4 C py 97 -3.110929 4 C s 156 -3.109953 6 N px 98 -2.860814 4 C px 11 2.370823 1 C px 188 -2.378825 7 N s 39 2.346910 2 O s 69 -2.242987 3 N px Vector 125 Occ=0.000000D+00 E= 1.648851D+00 MO Center= 1.2D-01, -1.3D-01, -1.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.670295 6 N s 184 5.295035 7 N s 156 -3.853597 6 N px 11 -3.620338 1 C px 70 3.477562 3 N py 68 -3.453241 3 N s 101 3.069476 4 C s 126 2.648020 5 O s 93 -2.503287 4 C s 14 -2.449091 1 C s Vector 126 Occ=0.000000D+00 E= 1.665276D+00 MO Center= 1.5D-01, 1.6D-01, 6.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.898882 3 N s 39 3.485813 2 O s 26 2.208626 1 C dxz 200 1.793024 7 N dxz 69 1.771365 3 N px 72 1.703443 3 N s 10 -1.606588 1 C s 11 1.308057 1 C px 99 1.287639 4 C py 205 -1.202008 8 H s Vector 127 Occ=0.000000D+00 E= 1.723584D+00 MO Center= 5.2D-01, 1.6D-01, 4.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.955360 7 N s 10 -2.277771 1 C s 68 2.072414 3 N s 202 -1.556974 7 N dyz 173 -1.526679 6 N dyz 11 -1.394495 1 C px 187 -1.240772 7 N pz 126 1.230395 5 O s 157 1.207092 6 N py 12 -1.151426 1 C py Vector 128 Occ=0.000000D+00 E= 1.735072D+00 MO Center= -1.2D-01, 1.1D+00, -3.0D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.341389 3 N s 12 -5.717953 1 C py 69 5.207868 3 N px 10 -4.522682 1 C s 72 3.674392 3 N s 184 3.672936 7 N s 39 -3.137887 2 O s 215 2.795628 9 H s 156 -2.677887 6 N px 64 -2.353086 3 N s Vector 129 Occ=0.000000D+00 E= 1.816324D+00 MO Center= -7.5D-02, -2.2D-01, 2.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.852712 3 N s 97 -6.118808 4 C s 10 -4.342333 1 C s 184 3.561459 7 N s 157 2.848789 6 N py 69 2.770510 3 N px 64 -2.092045 3 N s 70 -2.030710 3 N py 99 1.973223 4 C py 87 -1.874819 3 N dzz Vector 130 Occ=0.000000D+00 E= 1.842092D+00 MO Center= -4.4D-01, -3.8D-01, -2.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -3.669658 6 N s 97 3.516232 4 C s 159 -3.349726 6 N s 101 3.079714 4 C s 98 2.558111 4 C px 83 2.421693 3 N dxy 70 2.368356 3 N py 14 -2.254928 1 C s 184 1.854093 7 N s 112 -1.773795 4 C dxy Vector 131 Occ=0.000000D+00 E= 1.885879D+00 MO Center= 2.2D-01, -2.8D-01, 5.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.187673 7 N s 10 -8.922773 1 C s 11 -5.652027 1 C px 14 -5.360877 1 C s 101 4.475053 4 C s 188 4.372812 7 N s 159 -4.225986 6 N s 185 -4.090109 7 N px 69 3.881363 3 N px 72 3.392396 3 N s Vector 132 Occ=0.000000D+00 E= 1.926005D+00 MO Center= 4.9D-01, -6.1D-01, 9.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.989936 7 N s 155 -8.163210 6 N s 186 6.274009 7 N py 10 -5.628084 1 C s 157 5.105571 6 N py 188 -4.786864 7 N s 159 4.388884 6 N s 12 -4.292230 1 C py 101 -3.730736 4 C s 14 3.544183 1 C s Vector 133 Occ=0.000000D+00 E= 1.963183D+00 MO Center= -1.1D-01, 5.1D-01, 2.0D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.101201 3 N s 155 7.089983 6 N s 97 -2.900785 4 C s 159 -2.389228 6 N s 99 1.969785 4 C py 87 -1.878044 3 N dzz 12 -1.865889 1 C py 151 -1.559048 6 N s 156 -1.565314 6 N px 64 -1.501265 3 N s Vector 134 Occ=0.000000D+00 E= 1.970518D+00 MO Center= -2.0D-01, 4.5D-01, -4.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.702883 3 N s 155 7.075430 6 N s 99 2.413602 4 C py 39 2.331581 2 O s 215 -2.293993 9 H s 97 -2.170876 4 C s 87 -2.091822 3 N dzz 159 -2.099406 6 N s 101 1.975188 4 C s 27 -1.839132 1 C dyy Vector 135 Occ=0.000000D+00 E= 2.013116D+00 MO Center= 7.1D-02, -2.5D-01, 3.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.755205 7 N s 11 -5.539696 1 C px 185 -4.514697 7 N px 188 4.395762 7 N s 159 -4.369563 6 N s 68 -4.335438 3 N s 98 2.691494 4 C px 156 2.579345 6 N px 157 -2.409198 6 N py 155 -2.361445 6 N s Vector 136 Occ=0.000000D+00 E= 2.033000D+00 MO Center= 2.8D-01, 3.3D-01, 2.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.973031 6 N s 159 -10.302924 6 N s 68 -9.516766 3 N s 184 -7.249433 7 N s 188 5.103667 7 N s 72 4.797979 3 N s 101 4.623937 4 C s 14 -3.932847 1 C s 160 3.918965 6 N px 225 -3.774644 10 H s Vector 137 Occ=0.000000D+00 E= 2.054226D+00 MO Center= 2.3D-02, -8.1D-01, -2.0D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.240326 7 N s 159 -6.547023 6 N s 188 4.445173 7 N s 155 3.268470 6 N s 185 -2.949465 7 N px 10 -2.623436 1 C s 225 -2.440007 10 H s 11 -2.419728 1 C px 161 2.060851 6 N py 114 -2.044518 4 C dyy Vector 138 Occ=0.000000D+00 E= 2.117954D+00 MO Center= -4.3D-02, -1.8D-02, -5.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.655233 7 N s 215 4.864003 9 H s 39 -4.176590 2 O s 225 3.766236 10 H s 114 3.621594 4 C dyy 82 -3.395124 3 N dxx 10 -3.309360 1 C s 72 3.293499 3 N s 205 2.837746 8 H s 126 -2.775181 5 O s Vector 139 Occ=0.000000D+00 E= 2.146653D+00 MO Center= 1.8D-01, -3.3D-03, -4.0D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 4.510368 4 C dyy 159 4.179803 6 N s 188 -3.983414 7 N s 12 -3.196575 1 C py 186 2.885919 7 N py 225 2.667282 10 H s 43 -2.630555 2 O s 126 -2.539363 5 O s 215 2.310312 9 H s 172 -2.239547 6 N dyy Vector 140 Occ=0.000000D+00 E= 2.172505D+00 MO Center= -6.4D-01, -1.2D+00, -4.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.684289 2 O s 205 -5.448840 8 H s 68 2.879697 3 N s 40 2.757463 2 O px 27 -2.314271 1 C dyy 42 2.306479 2 O pz 215 -1.727133 9 H s 212 -1.670324 8 H py 184 1.626515 7 N s 55 1.568375 2 O dxz Vector 141 Occ=0.000000D+00 E= 2.208021D+00 MO Center= 5.4D-01, -7.8D-01, 7.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.657577 7 N s 188 -11.652165 7 N s 159 6.864906 6 N s 155 -6.139076 6 N s 68 -5.403654 3 N s 25 4.156108 1 C dxy 14 4.027420 1 C s 101 -3.712215 4 C s 180 -3.516047 7 N s 198 -3.483938 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.230960D+00 MO Center= -4.9D-03, 7.3D-01, -3.3D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.654824 7 N s 188 -2.839773 7 N s 14 2.328793 1 C s 115 -2.251281 4 C dyz 39 1.996062 2 O s 144 -1.637431 5 O dyz 101 -1.568278 4 C s 201 -1.490341 7 N dyy 180 -1.366948 7 N s 203 -1.359829 7 N dzz Vector 143 Occ=0.000000D+00 E= 2.265189D+00 MO Center= -4.4D-02, 1.5D-01, 6.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 -3.661876 9 H s 155 3.539099 6 N s 188 -3.466682 7 N s 12 3.414771 1 C py 43 3.308347 2 O s 225 -2.802781 10 H s 205 2.614915 8 H s 41 2.527700 2 O py 114 -2.289110 4 C dyy 25 -2.270740 1 C dxy Vector 144 Occ=0.000000D+00 E= 2.333749D+00 MO Center= -1.8D-01, -4.9D-01, 3.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.177354 6 N s 159 -3.881637 6 N s 205 -3.729552 8 H s 215 2.975784 9 H s 25 2.808780 1 C dxy 27 2.566589 1 C dyy 188 2.495364 7 N s 39 2.343443 2 O s 199 2.146266 7 N dxy 70 -1.945928 3 N py Vector 145 Occ=0.000000D+00 E= 2.387891D+00 MO Center= 7.0D-02, 3.6D-01, 4.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.374598 6 N s 188 -4.620287 7 N s 215 4.628037 9 H s 225 -4.485642 10 H s 39 -4.101803 2 O s 72 -3.976362 3 N s 112 3.689652 4 C dxy 155 -3.617140 6 N s 82 -3.553130 3 N dxx 169 3.510932 6 N dxx Vector 146 Occ=0.000000D+00 E= 2.519533D+00 MO Center= -1.3D-01, -1.0D+00, 7.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.943091 2 O s 12 4.357338 1 C py 225 -4.368551 10 H s 41 3.166801 2 O py 156 2.970075 6 N px 11 2.655093 1 C px 157 2.568773 6 N py 6 -2.215780 1 C s 27 -2.006566 1 C dyy 35 -2.009731 2 O s Vector 147 Occ=0.000000D+00 E= 2.605208D+00 MO Center= -4.7D-01, -1.2D+00, 6.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.918772 2 O s 25 -3.927142 1 C dxy 12 3.146299 1 C py 205 -2.753754 8 H s 24 -2.594694 1 C dxx 14 2.539927 1 C s 101 -2.364503 4 C s 41 2.324762 2 O py 6 -2.206331 1 C s 188 -2.190022 7 N s Vector 148 Occ=0.000000D+00 E= 2.669009D+00 MO Center= 8.8D-03, 1.4D+00, -3.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.007395 4 C dxy 159 -3.056220 6 N s 25 2.603526 1 C dxy 155 2.582215 6 N s 188 2.512064 7 N s 101 2.225309 4 C s 14 -2.197920 1 C s 172 -1.914278 6 N dyy 141 1.782224 5 O dxy 127 -1.439685 5 O px Vector 149 Occ=0.000000D+00 E= 2.701536D+00 MO Center= -3.2D-01, 1.9D+00, -8.1D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.366557 5 O s 99 -6.423008 4 C py 128 -6.027011 5 O py 39 -5.074476 2 O s 12 -4.697241 1 C py 184 4.687071 7 N s 93 -4.276928 4 C s 97 -4.176173 4 C s 114 -3.779833 4 C dyy 155 -3.461338 6 N s Vector 150 Occ=0.000000D+00 E= 2.767276D+00 MO Center= -6.0D-01, -2.0D+00, 1.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.237747 2 O s 101 3.144710 4 C s 10 3.045144 1 C s 16 -2.335133 1 C py 68 -2.229999 3 N s 43 -2.199175 2 O s 188 2.162293 7 N s 14 -2.069104 1 C s 184 -1.815757 7 N s 97 1.565935 4 C s Vector 151 Occ=0.000000D+00 E= 2.898040D+00 MO Center= -1.9D-01, -1.4D-01, -2.8D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.589452 3 N px 215 1.479964 9 H s 9 1.459353 1 C pz 126 -1.420545 5 O s 99 1.272228 4 C py 97 -1.232323 4 C s 96 1.109209 4 C pz 5 -1.019289 1 C pz 101 -0.898603 4 C s 72 0.850176 3 N s Vector 152 Occ=0.000000D+00 E= 2.937264D+00 MO Center= -2.3D-01, 3.0D-01, -4.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.242149 4 C s 96 -1.510751 4 C pz 159 -1.512960 6 N s 16 -1.350317 1 C py 68 -1.326357 3 N s 188 1.298736 7 N s 9 1.171170 1 C pz 39 1.147883 2 O s 14 -1.119644 1 C s 97 1.083663 4 C s Vector 153 Occ=0.000000D+00 E= 3.058687D+00 MO Center= -2.2D-02, 4.9D-01, -3.1D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.607546 9 H s 225 -4.514685 10 H s 69 4.404376 3 N px 159 -3.973752 6 N s 184 3.888876 7 N s 156 3.753154 6 N px 188 2.872827 7 N s 11 -2.007859 1 C px 101 1.924865 4 C s 14 -1.870186 1 C s Vector 154 Occ=0.000000D+00 E= 3.187458D+00 MO Center= -2.6D-01, -4.8D-02, -2.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.494192 2 O s 184 -3.858551 7 N s 114 -3.221019 4 C dyy 43 -2.835562 2 O s 72 2.733197 3 N s 10 2.432411 1 C s 99 2.051625 4 C py 69 2.039303 3 N px 157 -1.880475 6 N py 16 -1.861898 1 C py Vector 155 Occ=0.000000D+00 E= 3.199514D+00 MO Center= -4.4D-01, 1.8D+00, -9.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.493207 5 O s 99 -2.868267 4 C py 143 -2.696119 5 O dyy 140 -2.577849 5 O dxx 145 -2.579040 5 O dzz 155 -2.395991 6 N s 39 2.267572 2 O s 130 -2.241983 5 O s 43 -2.006057 2 O s 14 1.840604 1 C s Vector 156 Occ=0.000000D+00 E= 3.237272D+00 MO Center= -6.3D-01, -9.9D-01, -6.9D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.854320 2 O s 126 -4.704091 5 O s 12 2.845616 1 C py 43 -2.496946 2 O s 58 -2.208818 2 O dzz 69 -2.217859 3 N px 53 -2.128062 2 O dxx 114 2.130901 4 C dyy 56 -2.101014 2 O dyy 188 1.983575 7 N s Vector 157 Occ=0.000000D+00 E= 3.292287D+00 MO Center= -1.2D-01, 2.1D-01, -2.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.766299 7 N s 126 2.113858 5 O s 107 1.276637 4 C dxz 20 -1.250901 1 C dxz 157 1.222424 6 N py 99 -1.215863 4 C py 205 -1.128585 8 H s 12 -0.958294 1 C py 155 -0.910953 6 N s 26 0.864299 1 C dxz Vector 158 Occ=0.000000D+00 E= 3.322408D+00 MO Center= -1.6D-01, 4.5D-01, -5.1D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.479080 7 N s 126 2.239489 5 O s 39 -1.743280 2 O s 72 -1.483895 3 N s 97 -1.481713 4 C s 11 -1.343450 1 C px 107 -1.184362 4 C dxz 99 -1.064881 4 C py 43 1.040450 2 O s 156 0.982637 6 N px Vector 159 Occ=0.000000D+00 E= 3.382127D+00 MO Center= -3.8D-01, -6.3D-02, -1.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.247014 1 C s 97 -3.494886 4 C s 184 -2.738596 7 N s 12 2.000682 1 C py 11 1.612921 1 C px 99 1.547782 4 C py 155 1.456984 6 N s 157 1.323695 6 N py 74 1.275950 3 N py 225 -1.240725 10 H s Vector 160 Occ=0.000000D+00 E= 3.411519D+00 MO Center= -8.2D-02, 1.1D-01, -5.9D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.902786 3 N s 97 -4.701341 4 C s 155 3.066617 6 N s 10 -2.347389 1 C s 99 2.203397 4 C py 25 1.775441 1 C dxy 156 -1.586377 6 N px 69 1.522681 3 N px 11 1.455378 1 C px 72 1.395401 3 N s Vector 161 Occ=0.000000D+00 E= 3.421481D+00 MO Center= -2.2D-01, -9.5D-03, -3.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.448472 7 N s 99 4.334548 4 C py 68 4.155783 3 N s 155 3.641301 6 N s 126 -3.434676 5 O s 39 2.729672 2 O s 69 2.565835 3 N px 97 -2.115277 4 C s 156 -2.098910 6 N px 11 2.062498 1 C px Vector 162 Occ=0.000000D+00 E= 3.432252D+00 MO Center= -1.6D-01, -6.7D-02, -8.4D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.146644 7 N s 155 -2.997315 6 N s 126 2.963243 5 O s 10 -2.522271 1 C s 11 -1.886078 1 C px 39 -1.847497 2 O s 159 1.430555 6 N s 114 -1.346889 4 C dyy 99 -1.286997 4 C py 97 -1.234650 4 C s Vector 163 Occ=0.000000D+00 E= 3.475184D+00 MO Center= -1.6D-01, 4.1D-01, -4.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.818552 6 N s 112 1.965500 4 C dxy 98 -1.873916 4 C px 156 -1.815782 6 N px 39 -1.587513 2 O s 126 -1.488506 5 O s 184 -1.444163 7 N s 28 1.079703 1 C dyz 109 -1.083303 4 C dyz 115 1.074641 4 C dyz Vector 164 Occ=0.000000D+00 E= 3.529022D+00 MO Center= -2.3D-01, 3.7D-01, -5.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.768662 3 N s 112 -2.483867 4 C dxy 69 2.469913 3 N px 97 -2.311686 4 C s 99 2.216763 4 C py 98 1.972775 4 C px 94 1.930434 4 C px 70 1.653663 3 N py 72 1.658887 3 N s 27 -1.520771 1 C dyy Vector 165 Occ=0.000000D+00 E= 3.555886D+00 MO Center= 3.8D-02, -2.7D-02, 1.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.882874 1 C s 72 -3.101811 3 N s 68 -2.961273 3 N s 69 -2.738859 3 N px 155 -2.645333 6 N s 159 2.624150 6 N s 70 2.158168 3 N py 215 -2.168133 9 H s 126 2.128298 5 O s 25 -1.836059 1 C dxy Vector 166 Occ=0.000000D+00 E= 3.578008D+00 MO Center= -2.3D-01, 2.4D-01, -2.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.527710 4 C s 155 -3.718137 6 N s 99 -2.852917 4 C py 39 -2.612428 2 O s 72 -2.554411 3 N s 70 -2.396314 3 N py 10 -2.377360 1 C s 126 2.217293 5 O s 215 -2.226103 9 H s 188 1.976200 7 N s Vector 167 Occ=0.000000D+00 E= 3.648986D+00 MO Center= 1.2D-01, -3.0D-01, 3.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.345927 2 O s 184 -3.622890 7 N s 10 -2.327880 1 C s 155 2.205976 6 N s 11 2.131432 1 C px 7 1.914911 1 C px 185 1.803568 7 N px 25 -1.592167 1 C dxy 41 1.542548 2 O py 8 1.481714 1 C py Vector 168 Occ=0.000000D+00 E= 3.678417D+00 MO Center= -2.2D-01, -7.2D-02, -1.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.588697 1 C s 126 -4.411489 5 O s 184 -4.299814 7 N s 188 -3.444442 7 N s 159 3.096795 6 N s 215 -2.476583 9 H s 155 2.354702 6 N s 39 2.127679 2 O s 95 2.129379 4 C py 14 2.002673 1 C s Vector 169 Occ=0.000000D+00 E= 3.712519D+00 MO Center= 3.5D-01, 4.5D-02, 6.7D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.963694 7 N s 39 -3.206245 2 O s 155 -2.633947 6 N s 156 1.851075 6 N px 97 1.696952 4 C s 159 -1.655165 6 N s 185 -1.639345 7 N px 11 -1.614533 1 C px 25 1.541021 1 C dxy 8 -1.484499 1 C py Vector 170 Occ=0.000000D+00 E= 3.765411D+00 MO Center= -2.7D-01, 2.8D-01, -6.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.730419 3 N s 126 -2.678349 5 O s 99 2.461257 4 C py 97 -2.407477 4 C s 10 -1.985719 1 C s 155 1.870124 6 N s 69 1.610223 3 N px 156 -1.409707 6 N px 95 1.380808 4 C py 128 1.386153 5 O py Vector 171 Occ=0.000000D+00 E= 3.804238D+00 MO Center= -4.7D-01, -2.2D+00, 3.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.283800 6 N s 188 -2.412364 7 N s 10 2.263536 1 C s 12 1.865821 1 C py 184 -1.547081 7 N s 25 -1.492167 1 C dxy 190 -1.393344 7 N py 39 1.342609 2 O s 126 -1.247964 5 O s 16 1.088747 1 C py Vector 172 Occ=0.000000D+00 E= 3.854447D+00 MO Center= -3.1D-01, 1.7D-01, -5.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.406250 3 N s 97 -3.901577 4 C s 99 3.738680 4 C py 69 3.625728 3 N px 155 3.397392 6 N s 72 3.078147 3 N s 10 -2.949873 1 C s 126 -2.923756 5 O s 12 -2.245336 1 C py 156 -1.883077 6 N px Vector 173 Occ=0.000000D+00 E= 3.904377D+00 MO Center= 4.4D-01, 4.3D-01, 2.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.194636 7 N s 97 2.818231 4 C s 188 2.258640 7 N s 39 -2.150062 2 O s 10 -2.030020 1 C s 12 -1.770078 1 C py 111 -1.738769 4 C dxx 226 -1.604245 10 H s 93 -1.573318 4 C s 112 -1.493867 4 C dxy Vector 174 Occ=0.000000D+00 E= 3.972657D+00 MO Center= 9.2D-01, -1.1D-01, 9.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.437870 7 N s 97 1.571572 4 C s 159 -1.375627 6 N s 126 1.258116 5 O s 156 1.239057 6 N px 155 -1.176503 6 N s 99 -1.137484 4 C py 183 -1.136398 7 N pz 157 1.124462 6 N py 225 -1.072441 10 H s Vector 175 Occ=0.000000D+00 E= 4.013339D+00 MO Center= -4.5D-01, -2.0D+00, 3.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.663215 3 N s 184 -2.520455 7 N s 11 1.449383 1 C px 155 1.153586 6 N s 41 1.027799 2 O py 156 -0.957456 6 N px 188 -0.935981 7 N s 25 -0.888878 1 C dxy 12 -0.843837 1 C py 209 0.826127 8 H py Vector 176 Occ=0.000000D+00 E= 4.052430D+00 MO Center= -1.6D-01, 1.0D-01, -3.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.213553 3 N s 216 1.747118 9 H s 25 1.627279 1 C dxy 39 -1.551114 2 O s 70 -1.468064 3 N py 73 1.471460 3 N px 12 -1.423398 1 C py 69 1.312554 3 N px 226 -1.313843 10 H s 11 1.293711 1 C px Vector 177 Occ=0.000000D+00 E= 4.077517D+00 MO Center= -5.8D-01, -1.5D-01, -2.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.935110 1 C s 25 1.678282 1 C dxy 67 -1.096458 3 N pz 68 -1.075390 3 N s 69 -1.039326 3 N px 71 0.998810 3 N pz 72 -0.974635 3 N s 215 -0.910047 9 H s 157 0.892246 6 N py 63 0.830631 3 N pz Vector 178 Occ=0.000000D+00 E= 4.104622D+00 MO Center= 5.7D-01, -2.5D-03, 7.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.576082 3 N s 155 2.374636 6 N s 99 2.115947 4 C py 126 -1.845693 5 O s 156 -1.706345 6 N px 97 -1.648906 4 C s 12 -1.503108 1 C py 98 -1.377122 4 C px 69 1.321607 3 N px 158 -1.180600 6 N pz Vector 179 Occ=0.000000D+00 E= 4.119188D+00 MO Center= 4.1D-01, 3.9D-01, 9.8D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 2.370105 6 N py 70 -1.945754 3 N py 159 1.945273 6 N s 98 -1.913073 4 C px 25 1.753515 1 C dxy 12 -1.687041 1 C py 184 1.672297 7 N s 39 -1.661661 2 O s 186 1.364449 7 N py 68 1.353098 3 N s Vector 180 Occ=0.000000D+00 E= 4.194827D+00 MO Center= -1.8D-01, -2.5D-01, 4.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.498604 7 N s 72 -2.237128 3 N s 25 -1.848962 1 C dxy 27 -1.833118 1 C dyy 111 -1.678493 4 C dxx 93 -1.668173 4 C s 155 1.592799 6 N s 159 -1.582357 6 N s 101 1.331720 4 C s 97 1.288629 4 C s Vector 181 Occ=0.000000D+00 E= 4.223962D+00 MO Center= 6.8D-02, -7.3D-01, 1.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.555265 3 N s 155 4.368370 6 N s 99 3.495068 4 C py 69 2.685845 3 N px 114 -2.327666 4 C dyy 156 -2.309375 6 N px 97 -2.192678 4 C s 95 1.729701 4 C py 126 -1.352806 5 O s 130 -1.347741 5 O s Vector 182 Occ=0.000000D+00 E= 4.267714D+00 MO Center= -7.1D-01, -6.4D-01, 1.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.390124 1 C s 70 2.261641 3 N py 39 -1.567689 2 O s 11 -1.463985 1 C px 157 -1.396098 6 N py 72 -1.343426 3 N s 83 1.308315 3 N dxy 69 -1.294448 3 N px 98 1.096512 4 C px 14 1.075525 1 C s Vector 183 Occ=0.000000D+00 E= 4.313630D+00 MO Center= 3.8D-01, 4.7D-01, 5.8D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.094578 4 C s 68 -4.526691 3 N s 69 -3.194393 3 N px 156 2.913371 6 N px 114 2.482068 4 C dyy 99 -2.409344 4 C py 155 -2.249508 6 N s 10 1.872010 1 C s 12 1.544536 1 C py 184 -1.495682 7 N s Vector 184 Occ=0.000000D+00 E= 4.876447D+00 MO Center= 1.3D-01, -7.3D-02, 3.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.284546 3 N dyz 196 0.950267 7 N dyz 167 0.863125 6 N dyz 86 -0.850073 3 N dyz 202 -0.799469 7 N dyz 173 -0.780601 6 N dyz 194 0.701732 7 N dxz 70 0.607044 3 N py 184 0.555916 7 N s 200 -0.468673 7 N dxz Vector 185 Occ=0.000000D+00 E= 4.900904D+00 MO Center= 7.5D-01, -4.7D-01, 1.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.708582 7 N s 6 -2.964373 1 C s 24 -2.416228 1 C dxx 27 -1.996122 1 C dyy 185 -1.894344 7 N px 181 -1.848068 7 N px 7 -1.708558 1 C px 198 1.581325 7 N dxx 11 -1.458305 1 C px 97 1.411102 4 C s Vector 186 Occ=0.000000D+00 E= 4.912340D+00 MO Center= 1.0D+00, 9.0D-02, 9.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.242369 1 C s 184 -1.182265 7 N s 165 -1.121676 6 N dxz 167 1.049083 6 N dyz 24 0.976850 1 C dxx 185 0.903522 7 N px 171 0.873740 6 N dxz 27 0.831589 1 C dyy 194 -0.818113 7 N dxz 181 0.741246 7 N px Vector 187 Occ=0.000000D+00 E= 4.954416D+00 MO Center= 5.7D-01, -5.3D-01, 7.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.512970 7 N dyz 10 1.375580 1 C s 184 -1.204628 7 N s 202 -1.194412 7 N dyz 97 -1.119069 4 C s 93 0.816837 4 C s 194 -0.763558 7 N dxz 83 -0.690176 3 N dxy 80 -0.664405 3 N dyz 155 0.648716 6 N s Vector 188 Occ=0.000000D+00 E= 4.963671D+00 MO Center= 2.1D-01, -1.7D-01, 2.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.510793 1 C s 184 -2.408095 7 N s 97 -2.349170 4 C s 155 2.155279 6 N s 93 1.447805 4 C s 66 -1.268999 3 N py 6 -1.192010 1 C s 95 -1.139756 4 C py 83 -1.087044 3 N dxy 186 -1.054171 7 N py Vector 189 Occ=0.000000D+00 E= 5.012816D+00 MO Center= 3.1D-01, 3.9D-01, 2.7D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.605376 6 N s 97 -1.492546 4 C s 184 -1.483738 7 N s 68 1.364034 3 N s 167 -1.224900 6 N dyz 159 -1.217235 6 N s 157 -1.049973 6 N py 80 1.044116 3 N dyz 173 1.035148 6 N dyz 86 -0.969055 3 N dyz Vector 190 Occ=0.000000D+00 E= 5.044958D+00 MO Center= -6.5D-01, 5.9D-02, -5.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.751494 3 N s 78 1.484741 3 N dxz 84 -1.399656 3 N dxz 69 1.368231 3 N px 188 1.338779 7 N s 159 -1.144837 6 N s 12 -1.099654 1 C py 184 1.023877 7 N s 114 -0.731262 4 C dyy 155 0.734678 6 N s Vector 191 Occ=0.000000D+00 E= 5.080940D+00 MO Center= 3.4D-01, 1.9D-01, 3.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.763721 3 N s 184 2.183685 7 N s 97 -1.936166 4 C s 157 1.561639 6 N py 188 -1.315481 7 N s 10 -1.304443 1 C s 159 1.209993 6 N s 225 -1.139217 10 H s 186 1.053210 7 N py 171 -0.866786 6 N dxz Vector 192 Occ=0.000000D+00 E= 5.095342D+00 MO Center= 3.3D-01, 8.6D-02, 4.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.216101 7 N s 68 2.172053 3 N s 10 -1.849368 1 C s 188 -1.698173 7 N s 97 -1.630259 4 C s 157 1.608780 6 N py 159 1.454401 6 N s 186 1.427707 7 N py 155 -1.127302 6 N s 126 1.109793 5 O s Vector 193 Occ=0.000000D+00 E= 5.115505D+00 MO Center= -2.1D-02, 4.3D-01, -8.1D-04, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -2.276276 6 N s 10 2.200630 1 C s 184 -1.958956 7 N s 215 1.741299 9 H s 188 -1.413472 7 N s 159 1.332482 6 N s 65 1.251716 3 N px 25 1.117418 1 C dxy 97 1.109202 4 C s 185 1.053586 7 N px Vector 194 Occ=0.000000D+00 E= 5.124889D+00 MO Center= -6.1D-01, -1.2D+00, -3.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.734152 3 N s 97 -1.786900 4 C s 155 1.189525 6 N s 11 1.154121 1 C px 12 -1.145011 1 C py 38 -0.905856 2 O pz 99 0.875859 4 C py 69 0.869746 3 N px 170 -0.872637 6 N dxy 72 0.814707 3 N s Vector 195 Occ=0.000000D+00 E= 5.143694D+00 MO Center= 5.7D-01, 3.1D-01, 6.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.406756 3 N s 155 -2.238922 6 N s 170 1.987196 6 N dxy 157 -1.790932 6 N py 98 1.587041 4 C px 126 -1.474763 5 O s 14 1.276106 1 C s 156 1.229387 6 N px 101 -1.223238 4 C s 93 1.203611 4 C s Vector 196 Occ=0.000000D+00 E= 5.206991D+00 MO Center= -2.9D-01, 2.0D+00, -8.7D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.435235 5 O pz 68 -1.185104 3 N s 121 -1.160891 5 O pz 97 1.024907 4 C s 184 -0.994119 7 N s 129 -0.846420 5 O pz 10 0.557270 1 C s 171 0.507912 6 N dxz 133 0.490994 5 O pz 39 -0.462412 2 O s Vector 197 Occ=0.000000D+00 E= 5.243007D+00 MO Center= -1.2D-01, 1.5D-01, -4.5D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.614041 7 N s 83 -2.444643 3 N dxy 99 -1.945842 4 C py 126 1.883459 5 O s 170 -1.833307 6 N dxy 12 -1.803964 1 C py 199 -1.590234 7 N dxy 155 -1.548996 6 N s 77 1.353831 3 N dxy 157 1.332058 6 N py Vector 198 Occ=0.000000D+00 E= 5.277801D+00 MO Center= 7.4D-01, -1.7D-01, 8.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.190575 6 N s 184 -5.776047 7 N s 159 -2.609792 6 N s 186 -2.616333 7 N py 39 1.995183 2 O s 12 1.879866 1 C py 188 1.797088 7 N s 199 1.606666 7 N dxy 190 1.371228 7 N py 193 -1.306859 7 N dxy Vector 199 Occ=0.000000D+00 E= 5.309703D+00 MO Center= 8.5D-01, 1.1D-01, 9.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.258863 6 N s 101 2.011655 4 C s 99 1.973947 4 C py 14 -1.636610 1 C s 188 1.615506 7 N s 170 -1.338992 6 N dxy 97 1.311999 4 C s 93 -1.297576 4 C s 11 -1.288869 1 C px 130 -1.272911 5 O s Vector 200 Occ=0.000000D+00 E= 5.329795D+00 MO Center= -6.5D-01, -2.6D-01, -4.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.947273 7 N s 159 -2.742852 6 N s 188 2.545311 7 N s 68 2.525019 3 N s 101 1.859623 4 C s 83 1.849465 3 N dxy 97 1.648256 4 C s 11 -1.586104 1 C px 185 -1.527376 7 N px 93 -1.509046 4 C s Vector 201 Occ=0.000000D+00 E= 5.388059D+00 MO Center= -2.6D-01, 1.1D+00, -5.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.176931 7 N s 10 2.135358 1 C s 159 1.565217 6 N s 14 1.431986 1 C s 6 -1.172086 1 C s 11 1.172019 1 C px 70 -1.140124 3 N py 216 -1.117848 9 H s 98 -1.091652 4 C px 101 -1.082448 4 C s Vector 202 Occ=0.000000D+00 E= 5.598065D+00 MO Center= 8.0D-01, -3.9D-01, 1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.368546 7 N s 155 -3.546661 6 N s 159 3.071716 6 N s 188 -2.856009 7 N s 25 2.696880 1 C dxy 97 -1.991779 4 C s 101 -1.955645 4 C s 180 -1.946386 7 N s 225 1.571576 10 H s 199 1.489772 7 N dxy Vector 203 Occ=0.000000D+00 E= 5.727319D+00 MO Center= -6.2D-02, 1.7D-01, -3.7D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.626745 6 N s 184 -2.324170 7 N s 215 -2.298083 9 H s 112 2.143788 4 C dxy 72 -2.104056 3 N s 225 1.794749 10 H s 65 -1.706443 3 N px 152 -1.623639 6 N px 156 -1.414311 6 N px 10 1.398387 1 C s Vector 204 Occ=0.000000D+00 E= 5.774951D+00 MO Center= -2.0D-01, -6.8D-01, 3.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.542064 7 N s 112 -2.271930 4 C dxy 25 -1.658834 1 C dxy 68 1.517592 3 N s 83 1.391670 3 N dxy 94 1.359060 4 C px 98 1.291204 4 C px 66 1.202168 3 N py 159 -1.162225 6 N s 12 -1.154462 1 C py Vector 205 Occ=0.000000D+00 E= 5.799636D+00 MO Center= 2.2D-01, 9.3D-02, 2.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 -1.624360 4 C dyy 97 1.559360 4 C s 12 1.286460 1 C py 82 1.182922 3 N dxx 226 -1.016203 10 H s 215 -0.962145 9 H s 170 0.927006 6 N dxy 126 0.876252 5 O s 153 -0.872641 6 N py 160 0.851769 6 N px Vector 206 Occ=0.000000D+00 E= 5.957453D+00 MO Center= -9.0D-02, -7.2D-01, 3.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.362593 6 N s 27 -2.047097 1 C dyy 7 1.760151 1 C px 68 1.571043 3 N s 11 1.562461 1 C px 188 -1.420455 7 N s 112 1.370024 4 C dxy 181 1.356168 7 N px 184 -1.340722 7 N s 69 1.284280 3 N px Vector 207 Occ=0.000000D+00 E= 6.002030D+00 MO Center= -7.1D-02, 3.2D-01, 1.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.685126 3 N s 215 -3.316486 9 H s 225 3.018139 10 H s 155 -2.402983 6 N s 82 2.116876 3 N dxx 170 -1.913353 6 N dxy 159 1.744309 6 N s 156 -1.698074 6 N px 184 -1.502839 7 N s 221 -1.484411 9 H px Vector 208 Occ=0.000000D+00 E= 6.278827D+00 MO Center= -5.6D-01, -1.4D+00, -1.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.973158 1 C dxy 37 -1.968495 2 O py 8 -1.526540 1 C py 155 -1.450925 6 N s 27 1.423041 1 C dyy 93 1.177568 4 C s 7 -1.121987 1 C px 33 1.107019 2 O py 68 -1.041971 3 N s 114 1.036263 4 C dyy Vector 209 Occ=0.000000D+00 E= 6.564941D+00 MO Center= -3.1D-01, 1.7D+00, -9.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.230539 4 C dyy 95 2.812823 4 C py 124 2.325770 5 O py 93 1.898856 4 C s 143 -1.642908 5 O dyy 25 -1.565180 1 C dxy 112 -1.480380 4 C dxy 126 -1.400308 5 O s 155 -1.384396 6 N s 128 1.334637 5 O py Vector 210 Occ=0.000000D+00 E= 6.846535D+00 MO Center= -3.6D-01, 2.4D+00, -1.1D-01, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.887778 5 O dxz 142 -0.986093 5 O dxz 113 0.508232 4 C dxz 138 0.402180 5 O dyz 86 0.230525 3 N dyz 159 -0.221651 6 N s 144 -0.211665 5 O dyz 139 0.179013 5 O dzz 134 -0.177064 5 O dxx 173 -0.169449 6 N dyz Vector 211 Occ=0.000000D+00 E= 6.902662D+00 MO Center= -3.9D-01, 2.2D+00, -1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.112066 4 C dyy 134 -0.917261 5 O dxx 139 0.882630 5 O dzz 126 -0.806517 5 O s 112 -0.724007 4 C dxy 95 0.713188 4 C py 99 0.613673 4 C py 145 -0.604561 5 O dzz 111 -0.587272 4 C dxx 188 -0.567441 7 N s Vector 212 Occ=0.000000D+00 E= 6.916545D+00 MO Center= -8.1D-01, -2.0D+00, -5.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.232508 1 C dxy 52 0.936981 2 O dzz 11 -0.871523 1 C px 48 0.818813 2 O dxy 47 -0.793482 2 O dxx 184 0.764438 7 N s 54 -0.719898 2 O dxy 58 -0.646137 2 O dzz 24 -0.591366 1 C dxx 39 -0.576199 2 O s Vector 213 Occ=0.000000D+00 E= 6.982217D+00 MO Center= -8.3D-01, -2.1D+00, -6.2D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.365862 2 O dyz 49 1.316294 2 O dxz 68 -0.960535 3 N s 57 -0.954840 2 O dyz 55 -0.946201 2 O dxz 39 -0.710434 2 O s 25 0.622651 1 C dxy 28 -0.615449 1 C dyz 42 -0.576838 2 O pz 114 -0.522297 4 C dyy Vector 214 Occ=0.000000D+00 E= 7.094254D+00 MO Center= -3.8D-01, 2.3D+00, -9.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.934042 5 O dyz 144 -1.444079 5 O dyz 115 -1.096491 4 C dyz 184 0.694464 7 N s 114 0.570079 4 C dyy 129 0.534699 5 O pz 136 -0.413538 5 O dxz 155 -0.380939 6 N s 84 -0.334661 3 N dxz 142 0.309168 5 O dxz Vector 215 Occ=0.000000D+00 E= 7.128859D+00 MO Center= -8.2D-01, -2.0D+00, -5.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.162728 2 O s 27 -1.647775 1 C dyy 40 1.452588 2 O px 205 -1.390315 8 H s 49 -1.369568 2 O dxz 55 1.037399 2 O dxz 184 0.899375 7 N s 54 0.853046 2 O dxy 25 0.828034 1 C dxy 48 -0.820817 2 O dxy Vector 216 Occ=0.000000D+00 E= 7.291026D+00 MO Center= -6.7D-01, -6.3D-01, -7.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.853364 2 O s 126 2.671682 5 O s 159 -1.653003 6 N s 41 1.523491 2 O py 24 -1.453823 1 C dxx 6 -1.343165 1 C s 128 -1.326018 5 O py 114 -1.247460 4 C dyy 111 -1.142852 4 C dxx 12 1.067695 1 C py Vector 217 Occ=0.000000D+00 E= 7.299510D+00 MO Center= -3.6D-01, 2.3D+00, -1.1D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.590374 4 C dxy 135 -1.831646 5 O dxy 141 1.720630 5 O dxy 127 -0.983084 5 O px 184 -0.848535 7 N s 159 0.781765 6 N s 39 -0.747702 2 O s 64 -0.598528 3 N s 151 0.593996 6 N s 156 -0.560439 6 N px Vector 218 Occ=0.000000D+00 E= 7.358693D+00 MO Center= -5.4D-01, 6.5D-01, -7.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.990144 5 O s 39 -5.126120 2 O s 114 -2.785719 4 C dyy 99 -2.675794 4 C py 128 -2.640377 5 O py 12 -2.605146 1 C py 184 2.097407 7 N s 93 -1.558595 4 C s 159 -1.417882 6 N s 111 -1.397712 4 C dxx Vector 219 Occ=0.000000D+00 E= 7.423554D+00 MO Center= -8.3D-01, -1.9D+00, -5.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.231783 2 O py 126 -2.039177 5 O s 188 -1.976847 7 N s 101 -1.795965 4 C s 54 1.737792 2 O dxy 14 1.692248 1 C s 205 1.667025 8 H s 27 -1.612809 1 C dyy 48 -1.543477 2 O dxy 12 1.522311 1 C py Vector 220 Occ=0.000000D+00 E= 8.788119D+00 MO Center= -2.3D-01, -7.7D-01, 2.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.052385 1 C s 6 5.508403 1 C s 97 3.702752 4 C s 18 -3.058813 1 C dxx 23 -3.056911 1 C dzz 21 -3.024202 1 C dyy 24 -2.956954 1 C dxx 27 -2.923278 1 C dyy 29 -2.871027 1 C dzz 93 1.886354 4 C s Vector 221 Occ=0.000000D+00 E= 8.861765D+00 MO Center= -1.3D-01, 1.1D+00, -7.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.700953 4 C s 93 5.478330 4 C s 159 -3.579581 6 N s 114 -3.151065 4 C dyy 188 3.075611 7 N s 108 -3.031309 4 C dyy 110 -3.001691 4 C dzz 105 -2.971895 4 C dxx 116 -2.786481 4 C dzz 111 -2.747288 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.272693D+01 MO Center= 1.0D+00, -2.1D-01, 1.2D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.094159 7 N s 155 -5.803822 6 N s 188 -5.025950 7 N s 180 4.966017 7 N s 159 4.473762 6 N s 151 -3.855232 6 N s 14 2.753266 1 C s 197 -2.515699 7 N dzz 192 -2.501610 7 N dxx 101 -2.473115 4 C s Vector 223 Occ=0.000000D+00 E= 1.280663D+01 MO Center= -9.7D-01, 1.6D-01, -7.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.445141 3 N s 64 6.517331 3 N s 81 -3.279339 3 N dzz 79 -3.238047 3 N dyy 76 -3.212151 3 N dxx 82 -2.990812 3 N dxx 85 -2.907375 3 N dyy 87 -2.790544 3 N dzz 72 -1.928155 3 N s 60 -1.888567 3 N s Vector 224 Occ=0.000000D+00 E= 1.287772D+01 MO Center= 1.0D+00, 4.4D-02, 1.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.277888 6 N s 155 5.116262 6 N s 180 4.607346 7 N s 184 4.060495 7 N s 166 -2.559082 6 N dyy 168 -2.514309 6 N dzz 163 -2.472806 6 N dxx 172 -2.165772 6 N dyy 195 -2.137131 7 N dyy 169 -2.100781 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.767815D+01 MO Center= -7.7D-01, -1.4D+00, -7.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.005258 2 O s 39 5.977775 2 O s 122 3.219799 5 O s 47 -3.044229 2 O dxx 50 -3.032748 2 O dyy 52 -3.038951 2 O dzz 56 -2.568658 2 O dyy 53 -2.546101 2 O dxx 58 -2.550420 2 O dzz 126 2.534081 5 O s Vector 226 Occ=0.000000D+00 E= 1.775281D+01 MO Center= -4.5D-01, 1.7D+00, -1.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.396333 5 O s 122 6.825067 5 O s 39 -3.453451 2 O s 35 -3.055952 2 O s 137 -3.048332 5 O dyy 134 -3.029624 5 O dxx 139 -3.036171 5 O dzz 140 -2.670222 5 O dxx 145 -2.657239 5 O dzz 143 -2.536040 5 O dyy Vector 227 Occ=0.000000D+00 E= 3.574872D+01 MO Center= -1.1D-01, 1.1D+00, -7.5D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.070255 4 C s 93 5.137108 4 C s 89 -4.500265 4 C s 159 -3.961745 6 N s 111 -3.309626 4 C dxx 116 -3.301728 4 C dzz 114 -3.217782 4 C dyy 188 3.175014 7 N s 110 -2.835754 4 C dzz 105 -2.741925 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.584169D+01 MO Center= -2.4D-01, -9.0D-01, 2.9D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.627107 1 C s 6 5.234153 1 C s 2 -4.513063 1 C s 97 3.607219 4 C s 29 -3.325918 1 C dzz 27 -3.244134 1 C dyy 24 -3.137488 1 C dxx 188 -2.889399 7 N s 23 -2.846399 1 C dzz 18 -2.726360 1 C dxx Vector 229 Occ=0.000000D+00 E= 5.022699D+01 MO Center= 7.0D-01, -3.1D-01, 8.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.925249 7 N s 180 4.153163 7 N s 176 -3.457024 7 N s 188 -3.396096 7 N s 68 3.200613 3 N s 155 3.028612 6 N s 151 2.682311 6 N s 147 -2.133157 6 N s 201 -2.143400 7 N dyy 203 -2.093514 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.113954D+01 MO Center= 6.4D-01, -2.7D-02, 8.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -6.894606 7 N s 155 6.403341 6 N s 188 5.312881 7 N s 159 -4.642218 6 N s 68 4.349311 3 N s 180 -2.997799 7 N s 147 -2.881225 6 N s 151 2.820005 6 N s 176 2.804914 7 N s 101 2.760064 4 C s Vector 231 Occ=0.000000D+00 E= 5.128746D+01 MO Center= -2.4D-01, 3.3D-01, -2.1D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.395050 3 N s 155 -5.178645 6 N s 159 4.033278 6 N s 64 3.929508 3 N s 60 -3.612181 3 N s 151 -2.913260 6 N s 147 2.714529 6 N s 82 -2.693032 3 N dxx 72 -2.655989 3 N s 85 -2.515952 3 N dyy Vector 232 Occ=0.000000D+00 E= 6.702673D+01 MO Center= -4.6D-01, 1.6D+00, -1.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.561102 5 O s 122 4.599183 5 O s 118 -3.900095 5 O s 117 2.442119 5 O s 35 2.358621 2 O s 39 2.324284 2 O s 140 -2.294244 5 O dxx 145 -2.288366 5 O dzz 143 -2.230801 5 O dyy 134 -2.100217 5 O dxx Vector 233 Occ=0.000000D+00 E= 6.737966D+01 MO Center= -7.7D-01, -1.3D+00, -7.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.446806 2 O s 35 4.646818 2 O s 126 -4.089350 5 O s 31 -3.932247 2 O s 184 -2.882504 7 N s 30 2.449152 2 O s 43 -2.447559 2 O s 56 -2.350728 2 O dyy 53 -2.337487 2 O dxx 58 -2.338483 2 O dzz center of mass -------------- x = -0.16335448 y = 0.10553492 z = -0.01483524 moments of inertia (a.u.) ------------------ 803.216388128200 -58.225124661660 -22.826209888220 -58.225124661660 240.665075405593 20.871107180056 -22.826209888220 20.871107180056 1035.433548073595 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.136913 4.262781 4.262781 -8.662476 1 0 1 0 -1.335774 -2.626447 -2.626447 3.917120 1 0 0 1 0.251821 0.345806 0.345806 -0.439791 2 2 0 0 -25.628063 -79.683553 -79.683553 133.739042 2 1 1 0 3.416280 -15.003459 -15.003459 33.423197 2 1 0 1 0.172648 -6.177838 -6.177838 12.528324 2 0 2 0 -33.676716 -224.909103 -224.909103 416.141490 2 0 1 1 -2.032180 5.534819 5.534819 -13.101818 2 0 0 2 -29.467987 -16.140495 -16.140495 2.813003 Line search: step= 1.00 grad=-5.8D-04 hess=-7.3D-06 energy= -392.704450 mode=negative new step= 2.00 predicted energy= -392.705051 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 11 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.26091923 -0.99843114 0.05453360 2 O 8.0000 -0.86052380 -2.16255254 -0.03018988 3 N 7.0000 -0.99790533 0.16494609 -0.07805910 4 C 6.0000 -0.11012084 1.24788254 -0.08983711 5 O 8.0000 -0.36085138 2.43764946 -0.12815136 6 N 7.0000 1.09125604 0.60871957 0.12076847 7 N 7.0000 0.99262700 -0.76903070 0.13626996 8 H 1.0000 -0.41123596 -2.81581936 0.48769687 9 H 1.0000 -1.97536941 0.23283797 -0.30478050 10 H 1.0000 1.99204884 1.05404623 0.09939785 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.4439126762 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -9.0517014945 4.1592742139 0.1069937128 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 15.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 1180.2 Time prior to 1st pass: 1180.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7029141299 -6.95D+02 4.81D-04 1.11D-02 1187.1 d= 0,ls=0.0,diis 2 -392.7044540921 -1.54D-03 9.65D-05 3.01D-04 1194.4 d= 0,ls=0.0,diis 3 -392.7045162011 -6.21D-05 2.63D-05 1.06D-04 1201.1 d= 0,ls=0.0,diis 4 -392.7045258650 -9.66D-06 1.33D-05 1.37D-05 1207.8 d= 0,ls=0.0,diis 5 -392.7045275205 -1.66D-06 4.07D-06 1.44D-06 1214.7 d= 0,ls=0.0,diis 6 -392.7045276567 -1.36D-07 1.77D-06 2.38D-07 1221.4 Total DFT energy = -392.704527656704 One electron energy = -1134.007373973545 Coulomb energy = 488.682401596651 Exchange-Corr. energy = -49.823467956045 Nuclear repulsion energy = 302.443912676235 Numeric. integr. density = 51.999992353766 Total iterative time = 41.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970356D+01 MO Center= -8.6D-01, -2.2D+00, -3.0D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553989 2 O s 31 0.464370 2 O s 39 0.025316 2 O s Vector 2 Occ=2.000000D+00 E=-1.960183D+01 MO Center= -3.6D-01, 2.4D+00, -1.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553997 5 O s 118 0.464479 5 O s 126 0.028127 5 O s Vector 3 Occ=2.000000D+00 E=-1.482408D+01 MO Center= 1.1D+00, 6.1D-01, 1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560330 6 N s 147 0.458896 6 N s 155 0.038465 6 N s Vector 4 Occ=2.000000D+00 E=-1.481825D+01 MO Center= -1.0D+00, 1.6D-01, -7.8D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560315 3 N s 60 0.458916 3 N s 68 0.036532 3 N s Vector 5 Occ=2.000000D+00 E=-1.479280D+01 MO Center= 9.9D-01, -7.7D-01, 1.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560339 7 N s 176 0.458857 7 N s 184 0.041267 7 N s 188 -0.028864 7 N s Vector 6 Occ=2.000000D+00 E=-1.069411D+01 MO Center= -2.6D-01, -1.0D+00, 5.5D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566473 1 C s 2 0.453294 1 C s 10 0.068901 1 C s 6 0.027750 1 C s Vector 7 Occ=2.000000D+00 E=-1.069108D+01 MO Center= -1.1D-01, 1.2D+00, -9.0D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566526 4 C s 89 0.453297 4 C s 97 0.067064 4 C s 93 0.026886 4 C s Vector 8 Occ=2.000000D+00 E=-1.267001D+00 MO Center= -5.0D-01, -1.6D+00, 4.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.432197 2 O s 39 0.269342 2 O s 6 0.205729 1 C s 31 -0.148012 2 O s 64 0.129038 3 N s 180 0.128781 7 N s 151 0.103734 6 N s 30 -0.095307 2 O s 10 0.094476 1 C s 2 -0.087315 1 C s Vector 9 Occ=2.000000D+00 E=-1.208613D+00 MO Center= -1.6D-03, 2.2D-01, 8.0D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.250780 6 N s 35 0.235539 2 O s 93 -0.212209 4 C s 122 -0.207792 5 O s 64 -0.178895 3 N s 39 0.172833 2 O s 180 -0.162217 7 N s 126 -0.151784 5 O s 89 0.088527 4 C s 97 -0.087367 4 C s Vector 10 Occ=2.000000D+00 E=-1.143244D+00 MO Center= -4.4D-02, 1.3D+00, -5.3D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.407869 5 O s 126 0.274199 5 O s 180 -0.198508 7 N s 151 -0.151487 6 N s 118 -0.140440 5 O s 93 0.129105 4 C s 95 0.111690 4 C py 35 0.103941 2 O s 91 0.094179 4 C py 124 -0.091312 5 O py Vector 11 Occ=2.000000D+00 E=-1.043154D+00 MO Center= -3.5D-01, 1.4D-01, -3.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.424556 3 N s 151 -0.227222 6 N s 68 0.184721 3 N s 180 -0.168982 7 N s 60 -0.145449 3 N s 155 -0.119727 6 N s 59 -0.093687 3 N s 184 -0.093667 7 N s 122 -0.082199 5 O s 147 0.080008 6 N s Vector 12 Occ=2.000000D+00 E=-9.403734D-01 MO Center= 5.4D-01, -1.5D-03, 6.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.305074 6 N s 180 -0.290104 7 N s 6 -0.221171 1 C s 155 0.145946 6 N s 122 -0.140562 5 O s 93 0.135303 4 C s 184 -0.121063 7 N s 35 0.108283 2 O s 147 -0.102602 6 N s 181 0.100934 7 N px Vector 13 Occ=2.000000D+00 E=-7.778542D-01 MO Center= -3.1D-01, -7.7D-01, 3.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.216309 2 O py 6 0.172741 1 C s 93 -0.170333 4 C s 66 -0.150705 3 N py 33 0.146182 2 O py 7 -0.134414 1 C px 41 0.133739 2 O py 205 -0.123183 8 H s 151 0.112914 6 N s 152 0.111266 6 N px Vector 14 Occ=2.000000D+00 E=-7.563071D-01 MO Center= -1.5D-01, 1.2D-02, -9.0D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.202796 1 C s 93 0.199780 4 C s 65 0.165411 3 N px 180 -0.158133 7 N s 152 -0.155726 6 N px 215 -0.149113 9 H s 64 -0.138883 3 N s 68 -0.123930 3 N s 37 0.115038 2 O py 61 0.114631 3 N px Vector 15 Occ=2.000000D+00 E=-6.660768D-01 MO Center= -4.2D-01, -4.1D-01, -1.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.209852 1 C py 66 -0.191287 3 N py 93 -0.161672 4 C s 4 0.136686 1 C py 37 -0.127467 2 O py 62 -0.125695 3 N py 182 0.125749 7 N py 126 0.123293 5 O s 122 0.121732 5 O s 65 0.115463 3 N px Vector 16 Occ=2.000000D+00 E=-6.408284D-01 MO Center= 8.7D-02, -5.1D-01, 5.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.191679 6 N py 37 -0.151884 2 O py 182 -0.132727 7 N py 6 0.129451 1 C s 149 0.126101 6 N py 205 0.123370 8 H s 38 0.118440 2 O pz 39 -0.118693 2 O s 66 -0.113910 3 N py 181 -0.114148 7 N px Vector 17 Occ=2.000000D+00 E=-5.969122D-01 MO Center= -2.0D-01, -1.0D-01, -1.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.150073 4 C px 9 0.141779 1 C pz 67 0.137292 3 N pz 38 0.132865 2 O pz 152 0.125172 6 N px 215 -0.124801 9 H s 65 0.117048 3 N px 154 0.114169 6 N pz 42 0.109571 2 O pz 183 0.109511 7 N pz Vector 18 Occ=2.000000D+00 E=-5.898659D-01 MO Center= 1.1D-01, 2.5D-01, -5.0D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.208803 6 N px 65 0.190424 3 N px 225 0.165330 10 H s 148 0.139562 6 N px 94 -0.127322 4 C px 61 0.125918 3 N px 69 0.117930 3 N px 215 -0.114548 9 H s 9 -0.109511 1 C pz 224 0.109030 10 H s Vector 19 Occ=2.000000D+00 E=-5.344582D-01 MO Center= -4.5D-01, -2.1D-01, -8.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.203892 2 O px 39 -0.183508 2 O s 38 0.175433 2 O pz 124 0.169413 5 O py 126 0.161236 5 O s 40 0.155329 2 O px 122 0.142253 5 O s 32 0.139591 2 O px 42 0.133727 2 O pz 35 -0.126160 2 O s Vector 20 Occ=2.000000D+00 E=-5.243614D-01 MO Center= -3.2D-01, 1.1D+00, -6.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.255441 5 O s 124 0.243388 5 O py 122 0.187049 5 O s 38 -0.179438 2 O pz 120 0.172154 5 O py 93 -0.161935 4 C s 95 -0.153433 4 C py 128 0.151386 5 O py 42 -0.149509 2 O pz 96 0.128788 4 C pz Vector 21 Occ=2.000000D+00 E=-4.903356D-01 MO Center= -5.3D-01, -8.5D-01, -7.8D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.303778 2 O px 40 0.257859 2 O px 32 0.205309 2 O px 39 -0.132734 2 O s 38 -0.114887 2 O pz 42 -0.115006 2 O pz 124 -0.114363 5 O py 9 -0.101668 1 C pz 125 0.097920 5 O pz 95 0.095945 4 C py Vector 22 Occ=2.000000D+00 E=-4.317768D-01 MO Center= 2.9D-01, 3.3D-01, -1.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.216338 5 O pz 183 -0.197325 7 N pz 129 0.184499 5 O pz 154 -0.161731 6 N pz 187 -0.159864 7 N pz 121 0.144952 5 O pz 158 -0.137036 6 N pz 96 0.134333 4 C pz 179 -0.127190 7 N pz 38 0.124495 2 O pz Vector 23 Occ=2.000000D+00 E=-4.222610D-01 MO Center= 6.7D-01, -1.3D-01, 1.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.238342 7 N px 180 0.219393 7 N s 184 0.212919 7 N s 185 0.195213 7 N px 177 0.167800 7 N px 182 -0.150896 7 N py 123 0.149056 5 O px 6 -0.128881 1 C s 127 0.127276 5 O px 186 -0.126053 7 N py Vector 24 Occ=2.000000D+00 E=-3.927482D-01 MO Center= -4.6D-01, 1.5D-01, -1.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.319199 3 N pz 71 0.289216 3 N pz 63 0.205944 3 N pz 154 -0.187797 6 N pz 158 -0.171047 6 N pz 38 -0.140900 2 O pz 125 -0.132180 5 O pz 42 -0.131315 2 O pz 150 -0.120564 6 N pz 129 -0.114023 5 O pz Vector 25 Occ=2.000000D+00 E=-3.537979D-01 MO Center= -1.2D-01, 1.6D+00, -7.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.361877 5 O px 127 0.329435 5 O px 119 0.245726 5 O px 159 -0.174857 6 N s 184 -0.155688 7 N s 112 0.141180 4 C dxy 66 0.129089 3 N py 182 0.108227 7 N py 181 -0.095781 7 N px 152 0.093104 6 N px Vector 26 Occ=2.000000D+00 E=-2.919413D-01 MO Center= 3.0D-01, 3.4D-01, 4.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.246370 6 N pz 154 0.236795 6 N pz 183 -0.222624 7 N pz 125 -0.220965 5 O pz 187 -0.217732 7 N pz 129 -0.205322 5 O pz 9 -0.170646 1 C pz 13 -0.161353 1 C pz 150 0.154748 6 N pz 121 -0.148522 5 O pz Vector 27 Occ=0.000000D+00 E=-1.353894D-02 MO Center= -8.1D-01, -2.5D+00, 6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 -1.762851 8 H s 101 1.707572 4 C s 188 1.554267 7 N s 16 -1.465515 1 C py 14 -1.318247 1 C s 72 1.091590 3 N s 217 -0.867613 9 H s 103 -0.575458 4 C py 159 -0.389736 6 N s 227 -0.330630 10 H s Vector 28 Occ=0.000000D+00 E= 6.139126D-03 MO Center= 1.4D-01, -1.6D-01, -5.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -1.469099 10 H s 207 1.435370 8 H s 217 -1.394536 9 H s 188 0.966086 7 N s 16 0.913564 1 C py 160 0.669750 6 N px 73 -0.531136 3 N px 161 0.511185 6 N py 226 -0.501361 10 H s 72 0.473689 3 N s Vector 29 Occ=0.000000D+00 E= 1.217785D-02 MO Center= 2.7D-01, 4.6D-01, -1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -2.172534 10 H s 217 2.161438 9 H s 188 1.894258 7 N s 160 1.517655 6 N px 14 -1.480835 1 C s 73 1.487802 3 N px 101 1.213968 4 C s 159 -1.217214 6 N s 16 -0.750780 1 C py 216 0.748837 9 H s Vector 30 Occ=0.000000D+00 E= 4.085076D-02 MO Center= -2.9D-01, -5.1D-01, 3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.676199 1 C py 17 1.470642 1 C pz 72 -1.386996 3 N s 14 1.362339 1 C s 97 1.180886 4 C s 104 0.885608 4 C pz 75 -0.825831 3 N pz 160 0.684240 6 N px 73 -0.574860 3 N px 43 0.527352 2 O s Vector 31 Occ=0.000000D+00 E= 4.890538D-02 MO Center= 1.9D-02, -2.9D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.556399 1 C s 101 4.916806 4 C s 72 -2.907122 3 N s 188 -2.887334 7 N s 10 1.782529 1 C s 159 -1.526188 6 N s 97 1.501803 4 C s 217 -1.484843 9 H s 227 -1.358344 10 H s 73 -1.238246 3 N px Vector 32 Occ=0.000000D+00 E= 5.928180D-02 MO Center= -9.1D-01, 8.9D-01, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 2.884600 4 C py 15 2.508932 1 C px 16 2.359370 1 C py 130 -2.246498 5 O s 188 -1.601712 7 N s 72 1.524102 3 N s 101 -1.449277 4 C s 159 1.442914 6 N s 43 1.368687 2 O s 207 1.338404 8 H s Vector 33 Occ=0.000000D+00 E= 6.114115D-02 MO Center= 3.1D-01, -4.4D-01, 3.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.049646 7 N s 15 -4.080654 1 C px 72 -2.398274 3 N s 16 2.233869 1 C py 159 -2.055484 6 N s 217 -1.704524 9 H s 101 1.555767 4 C s 102 1.497168 4 C px 130 -1.415739 5 O s 207 1.268988 8 H s Vector 34 Occ=0.000000D+00 E= 6.782720D-02 MO Center= -1.1D-01, -5.7D-01, -3.7D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.967245 1 C s 72 -2.694420 3 N s 101 2.580825 4 C s 103 -1.652778 4 C py 159 -1.650311 6 N s 43 -1.509791 2 O s 207 -1.255867 8 H s 10 1.160684 1 C s 15 -0.930058 1 C px 102 0.877534 4 C px Vector 35 Occ=0.000000D+00 E= 8.015711D-02 MO Center= -2.8D-01, 4.2D-01, 2.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.005495 1 C s 101 -3.677414 4 C s 16 2.494622 1 C py 104 -1.603945 4 C pz 17 1.533082 1 C pz 103 1.490526 4 C py 188 -1.406934 7 N s 72 -1.228804 3 N s 159 1.234691 6 N s 74 0.880141 3 N py Vector 36 Occ=0.000000D+00 E= 8.716636D-02 MO Center= -1.8D-01, 8.1D-01, -5.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.321518 1 C py 14 -2.083213 1 C s 104 -1.911958 4 C pz 43 1.852033 2 O s 72 -1.815454 3 N s 207 1.508502 8 H s 130 1.420818 5 O s 103 -1.328983 4 C py 188 1.316045 7 N s 101 -1.106005 4 C s Vector 37 Occ=0.000000D+00 E= 9.886701D-02 MO Center= -1.4D-01, -3.9D-01, 3.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 6.576334 3 N s 188 -5.126877 7 N s 101 -4.155391 4 C s 16 -4.051402 1 C py 14 3.997507 1 C s 159 3.569775 6 N s 207 -3.270478 8 H s 103 3.143825 4 C py 102 3.029439 4 C px 43 -2.485704 2 O s Vector 38 Occ=0.000000D+00 E= 1.092338D-01 MO Center= -2.1D-01, 9.0D-01, 1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.330502 6 N s 14 7.885591 1 C s 101 -6.904984 4 C s 102 -6.617196 4 C px 72 -3.796988 3 N s 217 -3.345148 9 H s 227 3.093476 10 H s 103 2.591862 4 C py 15 -2.576233 1 C px 188 -2.124387 7 N s Vector 39 Occ=0.000000D+00 E= 1.188664D-01 MO Center= 1.6D-01, -8.5D-01, 2.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.664884 4 C s 14 -17.310265 1 C s 188 14.372043 7 N s 159 -11.250665 6 N s 16 -10.907993 1 C py 103 -7.873979 4 C py 190 3.573749 7 N py 161 3.413435 6 N py 207 -3.243792 8 H s 43 -2.848200 2 O s Vector 40 Occ=0.000000D+00 E= 1.355251D-01 MO Center= -1.4D-01, 7.4D-02, -1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.379405 4 C s 14 -3.672330 1 C s 73 -3.200622 3 N px 16 -1.884137 1 C py 160 -1.789879 6 N px 103 -1.662210 4 C py 10 1.493459 1 C s 217 -1.277644 9 H s 161 -1.223335 6 N py 216 -1.147768 9 H s Vector 41 Occ=0.000000D+00 E= 1.418238D-01 MO Center= -2.3D+00, 2.0D-01, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.386901 1 C s 159 8.263854 6 N s 101 -6.389741 4 C s 16 6.177553 1 C py 73 -5.655491 3 N px 188 -5.388758 7 N s 217 -4.554547 9 H s 72 -3.400925 3 N s 103 3.124644 4 C py 10 2.867886 1 C s Vector 42 Occ=0.000000D+00 E= 1.460483D-01 MO Center= 1.2D+00, 6.3D-01, 6.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.903689 1 C s 101 -6.835042 4 C s 188 5.843692 7 N s 159 -5.233427 6 N s 161 4.963671 6 N py 160 3.775628 6 N px 190 3.015997 7 N py 227 -2.685353 10 H s 103 2.214418 4 C py 74 2.150701 3 N py Vector 43 Occ=0.000000D+00 E= 1.543717D-01 MO Center= 1.6D+00, 4.4D-01, 3.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.809695 7 N s 101 -6.664166 4 C s 159 -6.499845 6 N s 160 -4.099636 6 N px 190 3.998971 7 N py 227 3.296239 10 H s 14 3.051966 1 C s 161 2.908399 6 N py 73 -2.823209 3 N px 74 1.975001 3 N py Vector 44 Occ=0.000000D+00 E= 1.711497D-01 MO Center= -2.6D-01, -1.0D+00, -4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.597145 4 C s 16 -10.564941 1 C py 14 -7.302555 1 C s 159 -7.310050 6 N s 188 5.716146 7 N s 103 -4.922549 4 C py 10 4.229223 1 C s 190 3.609563 7 N py 207 -3.408719 8 H s 160 -2.306457 6 N px Vector 45 Occ=0.000000D+00 E= 1.874431D-01 MO Center= 2.0D-01, -7.8D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.090979 4 C s 14 -4.465231 1 C s 103 -2.606814 4 C py 188 -2.250028 7 N s 10 -2.209359 1 C s 190 -2.100053 7 N py 74 -2.004774 3 N py 102 -1.986144 4 C px 16 -1.935265 1 C py 72 -1.387719 3 N s Vector 46 Occ=0.000000D+00 E= 1.900191D-01 MO Center= 5.1D-01, -4.0D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.934695 4 C s 159 -3.125912 6 N s 189 -2.918569 7 N px 188 2.903129 7 N s 101 2.537019 4 C s 15 2.476639 1 C px 10 -2.395970 1 C s 160 2.403813 6 N px 73 -2.014499 3 N px 206 -1.963990 8 H s Vector 47 Occ=0.000000D+00 E= 2.042694D-01 MO Center= 5.8D-01, -7.9D-01, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.510875 7 N pz 159 2.340089 6 N s 162 -2.248809 6 N pz 43 -1.829947 2 O s 189 -1.179102 7 N px 46 -1.143798 2 O pz 101 -0.806509 4 C s 12 -0.753493 1 C py 17 -0.744716 1 C pz 44 -0.724221 2 O px Vector 48 Occ=0.000000D+00 E= 2.088971D-01 MO Center= -4.2D-01, 5.1D-03, 8.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.174946 4 C s 72 -9.530719 3 N s 159 -7.480071 6 N s 16 -5.588664 1 C py 97 3.998871 4 C s 103 -3.788851 4 C py 43 -2.549317 2 O s 190 2.519869 7 N py 10 2.205344 1 C s 188 2.120590 7 N s Vector 49 Occ=0.000000D+00 E= 2.208338D-01 MO Center= -1.4D-01, -6.8D-01, -5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.845583 1 C s 72 -6.444570 3 N s 16 5.260054 1 C py 188 -4.289198 7 N s 97 3.661452 4 C s 10 3.542937 1 C s 206 2.723637 8 H s 159 -2.604826 6 N s 184 1.761230 7 N s 17 -1.710493 1 C pz Vector 50 Occ=0.000000D+00 E= 2.319828D-01 MO Center= -3.8D-01, -1.4D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.381604 1 C s 74 5.692655 3 N py 16 5.537643 1 C py 15 -3.873076 1 C px 101 -3.818704 4 C s 190 -3.559554 7 N py 160 3.188925 6 N px 102 2.929977 4 C px 72 -2.376951 3 N s 10 2.046975 1 C s Vector 51 Occ=0.000000D+00 E= 2.409734D-01 MO Center= -2.9D-01, -6.9D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.866444 6 N s 72 -5.690850 3 N s 101 -3.322543 4 C s 226 -3.142724 10 H s 16 2.574870 1 C py 190 -2.584362 7 N py 17 -2.259178 1 C pz 206 2.091704 8 H s 189 -1.870341 7 N px 102 -1.831517 4 C px Vector 52 Occ=0.000000D+00 E= 2.476388D-01 MO Center= -1.4D-01, -1.0D+00, 9.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.383308 1 C s 16 6.781191 1 C py 161 6.099000 6 N py 188 5.978826 7 N s 159 -5.801820 6 N s 101 -5.224581 4 C s 10 4.802219 1 C s 72 -3.662598 3 N s 73 -3.398870 3 N px 15 3.375241 1 C px Vector 53 Occ=0.000000D+00 E= 2.555196D-01 MO Center= -2.2D-01, -5.6D-01, 4.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 20.657727 6 N s 188 -11.812488 7 N s 101 -9.886840 4 C s 14 8.347071 1 C s 190 -8.116726 7 N py 16 7.506312 1 C py 72 -6.208012 3 N s 43 -4.212239 2 O s 161 -3.843265 6 N py 103 2.837095 4 C py Vector 54 Occ=0.000000D+00 E= 2.692229D-01 MO Center= -7.1D-03, 2.3D-01, 2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 5.239451 3 N px 216 5.056666 9 H s 226 4.232713 10 H s 159 -3.955655 6 N s 14 -3.697555 1 C s 10 -3.276482 1 C s 97 -3.205161 4 C s 188 3.214295 7 N s 160 -3.089436 6 N px 72 -2.382905 3 N s Vector 55 Occ=0.000000D+00 E= 2.788383D-01 MO Center= -2.7D-01, -1.4D-01, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.698782 1 C s 101 -8.603124 4 C s 72 -4.471955 3 N s 206 4.265846 8 H s 74 4.137822 3 N py 216 3.901569 9 H s 73 3.824849 3 N px 43 -3.436715 2 O s 97 -3.388110 4 C s 159 -3.258641 6 N s Vector 56 Occ=0.000000D+00 E= 2.903509D-01 MO Center= 4.8D-02, 4.3D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.041641 7 N s 159 -19.381116 6 N s 161 7.728193 6 N py 190 7.285787 7 N py 14 -5.651759 1 C s 101 5.021335 4 C s 72 -4.392047 3 N s 10 -3.324023 1 C s 184 -2.533837 7 N s 102 -2.434861 4 C px Vector 57 Occ=0.000000D+00 E= 2.975865D-01 MO Center= -1.7D-01, -3.9D-02, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.064835 3 N s 159 -6.298809 6 N s 101 5.908421 4 C s 14 -5.154779 1 C s 161 -5.171157 6 N py 102 4.461890 4 C px 216 -4.258598 9 H s 43 -4.007881 2 O s 189 -3.360812 7 N px 73 -3.146983 3 N px Vector 58 Occ=0.000000D+00 E= 3.059709D-01 MO Center= -2.3D-01, -2.3D-01, 4.2D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.024455 3 N s 188 6.784318 7 N s 101 -6.441680 4 C s 190 5.216724 7 N py 161 4.038020 6 N py 159 -3.881267 6 N s 14 3.784068 1 C s 43 -3.713882 2 O s 97 -3.505879 4 C s 16 -2.875997 1 C py Vector 59 Occ=0.000000D+00 E= 3.219211D-01 MO Center= -3.7D-01, 1.5D+00, -2.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.939028 7 N s 159 6.642590 6 N s 104 3.306238 4 C pz 43 2.995900 2 O s 16 2.879071 1 C py 17 -2.738817 1 C pz 161 -2.731844 6 N py 190 -2.642814 7 N py 72 -2.486701 3 N s 133 -2.407556 5 O pz Vector 60 Occ=0.000000D+00 E= 3.325795D-01 MO Center= 2.0D-01, 3.7D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.636215 7 N s 72 -8.168221 3 N s 73 -7.749689 3 N px 160 -5.780469 6 N px 216 -4.412124 9 H s 226 4.379263 10 H s 14 -3.395568 1 C s 101 3.136110 4 C s 190 3.061252 7 N py 217 -2.945157 9 H s Vector 61 Occ=0.000000D+00 E= 3.386854D-01 MO Center= -3.4D-02, 1.1D+00, -6.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 27.388283 6 N s 188 -24.374736 7 N s 14 9.010768 1 C s 101 -8.586402 4 C s 190 -7.455378 7 N py 161 -6.415377 6 N py 103 4.836321 4 C py 97 -4.411720 4 C s 102 -3.632826 4 C px 43 -3.599353 2 O s Vector 62 Occ=0.000000D+00 E= 3.453309D-01 MO Center= 8.0D-02, 2.0D+00, -6.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 23.394294 6 N s 101 -22.042380 4 C s 188 -21.385448 7 N s 14 21.040960 1 C s 103 10.684478 4 C py 16 10.159875 1 C py 160 -6.229843 6 N px 97 -6.068907 4 C s 161 -5.684909 6 N py 190 -4.848185 7 N py Vector 63 Occ=0.000000D+00 E= 3.582446D-01 MO Center= 2.0D-01, 4.8D-01, 9.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 28.519850 6 N s 188 -26.638894 7 N s 101 -23.309082 4 C s 14 19.614173 1 C s 16 15.836042 1 C py 190 -11.215885 7 N py 103 9.159381 4 C py 161 -8.628168 6 N py 130 6.841552 5 O s 72 -6.286238 3 N s Vector 64 Occ=0.000000D+00 E= 3.726221D-01 MO Center= -3.0D-01, -8.0D-01, 6.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.836840 2 O s 188 -9.279636 7 N s 160 -5.467489 6 N px 97 -4.995600 4 C s 101 -4.016561 4 C s 74 3.509842 3 N py 226 3.481732 10 H s 189 3.158791 7 N px 159 3.111885 6 N s 16 3.040184 1 C py Vector 65 Occ=0.000000D+00 E= 3.863238D-01 MO Center= -1.8D-01, 4.8D-04, 5.9D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.971338 3 N s 160 8.453092 6 N px 10 -7.277752 1 C s 159 -6.600465 6 N s 101 -6.473948 4 C s 73 6.213687 3 N px 226 -4.869574 10 H s 16 4.353637 1 C py 184 3.677620 7 N s 103 3.094656 4 C py Vector 66 Occ=0.000000D+00 E= 3.998290D-01 MO Center= -5.2D-01, 1.2D+00, -5.3D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.094564 5 O s 74 -5.871503 3 N py 43 -4.956792 2 O s 188 -4.770810 7 N s 97 -4.312141 4 C s 132 -3.752805 5 O py 161 -3.451067 6 N py 45 -2.080468 2 O py 15 1.781680 1 C px 99 -1.618862 4 C py Vector 67 Occ=0.000000D+00 E= 4.687374D-01 MO Center= -4.0D-01, 3.4D-02, -1.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.489066 6 N s 101 -6.414023 4 C s 216 -5.332220 9 H s 188 -5.089485 7 N s 130 4.482366 5 O s 73 -3.812427 3 N px 16 3.608747 1 C py 99 -3.362935 4 C py 14 3.199255 1 C s 12 3.163754 1 C py Vector 68 Occ=0.000000D+00 E= 5.010861D-01 MO Center= 7.9D-02, 1.1D-01, -6.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 15.004691 6 N s 188 -13.990992 7 N s 10 9.312066 1 C s 97 -7.023693 4 C s 14 6.850800 1 C s 101 -6.768676 4 C s 190 -5.485842 7 N py 161 -4.281713 6 N py 130 3.715197 5 O s 226 -3.280710 10 H s Vector 69 Occ=0.000000D+00 E= 5.184448D-01 MO Center= -3.2D-01, -8.8D-01, 1.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -8.148267 6 N s 97 7.795971 4 C s 10 -6.493729 1 C s 188 4.819006 7 N s 43 3.110682 2 O s 206 2.852346 8 H s 130 -2.598321 5 O s 190 2.515806 7 N py 226 2.354401 10 H s 6 2.153412 1 C s Vector 70 Occ=0.000000D+00 E= 5.393819D-01 MO Center= 1.7D-02, -3.6D-01, -1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.609591 4 C s 10 10.452660 1 C s 159 -9.107837 6 N s 101 7.606986 4 C s 72 -4.700028 3 N s 93 -4.168309 4 C s 99 -2.810841 4 C py 6 -2.678836 1 C s 190 2.638585 7 N py 114 -2.312248 4 C dyy Vector 71 Occ=0.000000D+00 E= 5.479288D-01 MO Center= -1.9D-01, -6.8D-01, 1.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.526671 6 N s 188 -7.279945 7 N s 10 5.543087 1 C s 216 -3.585591 9 H s 72 3.534488 3 N s 101 -3.547519 4 C s 11 3.433901 1 C px 14 3.217119 1 C s 73 -3.130404 3 N px 184 -2.983029 7 N s Vector 72 Occ=0.000000D+00 E= 5.706263D-01 MO Center= -2.0D-01, -7.8D-01, 2.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 17.774698 1 C s 72 -7.958259 3 N s 14 7.736241 1 C s 188 -7.152602 7 N s 159 5.303747 6 N s 6 -4.903848 1 C s 97 4.834045 4 C s 43 -3.486496 2 O s 16 3.444961 1 C py 68 -3.411752 3 N s Vector 73 Occ=0.000000D+00 E= 6.012212D-01 MO Center= 3.0D-01, -2.9D-01, 6.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.167341 3 N s 188 7.246321 7 N s 68 6.198095 3 N s 10 -6.038635 1 C s 14 -5.452086 1 C s 99 4.771647 4 C py 16 -3.950350 1 C py 190 3.760907 7 N py 12 -3.669294 1 C py 130 -3.680711 5 O s Vector 74 Occ=0.000000D+00 E= 6.128765D-01 MO Center= 4.1D-02, -3.1D-01, 1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.597258 4 C s 188 8.162322 7 N s 159 -7.548219 6 N s 101 7.494690 4 C s 14 -6.152140 1 C s 72 4.010352 3 N s 16 -3.863433 1 C py 160 3.709398 6 N px 68 3.362641 3 N s 190 3.237342 7 N py Vector 75 Occ=0.000000D+00 E= 6.363613D-01 MO Center= -2.8D-01, -4.8D-01, -3.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.662833 3 N s 97 -9.696265 4 C s 68 5.996239 3 N s 16 -5.256669 1 C py 99 4.659239 4 C py 188 -3.862457 7 N s 12 -3.449750 1 C py 43 -3.284243 2 O s 14 -3.251198 1 C s 10 3.221117 1 C s Vector 76 Occ=0.000000D+00 E= 6.458549D-01 MO Center= -9.3D-02, 8.0D-01, 1.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.845933 1 C s 97 -5.610547 4 C s 188 -4.392055 7 N s 226 3.861461 10 H s 99 3.793363 4 C py 43 -3.594633 2 O s 161 -3.565658 6 N py 160 -3.468555 6 N px 11 -2.263956 1 C px 100 -2.145768 4 C pz Vector 77 Occ=0.000000D+00 E= 6.582159D-01 MO Center= -1.3D-01, 7.7D-01, -8.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -10.252063 6 N s 97 10.149036 4 C s 216 -5.597295 9 H s 98 5.130599 4 C px 102 4.959524 4 C px 72 4.800910 3 N s 73 -4.677649 3 N px 155 -4.054951 6 N s 184 4.030300 7 N s 11 -3.997727 1 C px Vector 78 Occ=0.000000D+00 E= 6.664552D-01 MO Center= 2.1D-01, -8.2D-02, -5.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.057682 4 C s 72 -4.293912 3 N s 216 4.174709 9 H s 11 -4.071470 1 C px 226 -3.643804 10 H s 159 3.610406 6 N s 160 2.741801 6 N px 188 2.695881 7 N s 43 -2.636952 2 O s 73 2.537932 3 N px Vector 79 Occ=0.000000D+00 E= 6.946549D-01 MO Center= -6.4D-01, -9.2D-01, 4.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.667140 3 N s 10 -6.184833 1 C s 14 -6.121136 1 C s 184 -4.978722 7 N s 97 -4.608419 4 C s 159 3.652384 6 N s 73 3.259354 3 N px 68 -2.929948 3 N s 6 2.658124 1 C s 43 2.465437 2 O s Vector 80 Occ=0.000000D+00 E= 7.173354D-01 MO Center= -2.9D-01, -8.9D-02, 6.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.814111 4 C s 14 -5.619030 1 C s 97 4.637615 4 C s 72 -3.854489 3 N s 159 3.385826 6 N s 12 3.027924 1 C py 10 2.560347 1 C s 73 -2.437433 3 N px 130 -2.379782 5 O s 190 -2.346544 7 N py Vector 81 Occ=0.000000D+00 E= 7.231422D-01 MO Center= 3.2D-02, 8.1D-01, -1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 4.754479 5 O s 12 4.438665 1 C py 43 4.416565 2 O s 97 -4.285723 4 C s 99 -4.088650 4 C py 16 3.524781 1 C py 72 -3.224682 3 N s 160 3.175856 6 N px 226 -3.166197 10 H s 10 -2.620453 1 C s Vector 82 Occ=0.000000D+00 E= 7.319926D-01 MO Center= -2.3D-01, 7.4D-01, 1.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.934589 4 C s 101 7.544284 4 C s 72 -5.321212 3 N s 14 -4.324668 1 C s 98 -4.194769 4 C px 130 -3.786959 5 O s 155 3.805545 6 N s 73 -3.216470 3 N px 188 3.100057 7 N s 10 2.848152 1 C s Vector 83 Occ=0.000000D+00 E= 7.529554D-01 MO Center= -2.0D-02, -2.5D-02, 3.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.819125 1 C s 101 -6.700208 4 C s 68 -5.486801 3 N s 72 -4.891788 3 N s 159 4.290233 6 N s 99 -4.157201 4 C py 16 3.311655 1 C py 98 -3.170861 4 C px 130 2.530097 5 O s 39 -2.404593 2 O s Vector 84 Occ=0.000000D+00 E= 7.602795D-01 MO Center= -1.3D-01, 2.9D-01, 6.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.555267 6 N s 101 5.428225 4 C s 99 4.712522 4 C py 43 4.543021 2 O s 159 -4.031086 6 N s 188 -3.833649 7 N s 11 3.775594 1 C px 12 3.754463 1 C py 68 3.341336 3 N s 14 -2.879026 1 C s Vector 85 Occ=0.000000D+00 E= 7.825225D-01 MO Center= 9.2D-01, 1.0D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.244902 6 N s 155 -5.543548 6 N s 160 -4.483830 6 N px 97 -3.346785 4 C s 226 3.303330 10 H s 72 -3.014507 3 N s 161 -2.527574 6 N py 73 -2.387874 3 N px 68 -2.183695 3 N s 151 2.177028 6 N s Vector 86 Occ=0.000000D+00 E= 8.036650D-01 MO Center= -9.8D-02, -3.3D-01, 7.7D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.644394 2 O s 184 -4.898172 7 N s 97 -4.619100 4 C s 188 -4.138424 7 N s 12 3.863318 1 C py 159 2.717549 6 N s 161 -2.412559 6 N py 11 2.312563 1 C px 101 -2.082237 4 C s 226 2.087566 10 H s Vector 87 Occ=0.000000D+00 E= 8.221563D-01 MO Center= 1.4D-01, -2.2D-01, 4.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.082892 7 N s 159 -11.002727 6 N s 97 7.513480 4 C s 14 -6.770224 1 C s 101 6.715526 4 C s 68 -5.803336 3 N s 161 3.106216 6 N py 160 2.774303 6 N px 10 2.714074 1 C s 11 -2.420030 1 C px Vector 88 Occ=0.000000D+00 E= 8.304967D-01 MO Center= -3.2D-01, -1.9D-01, -9.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.988859 3 N s 72 -8.095307 3 N s 97 -5.795278 4 C s 10 -5.460527 1 C s 184 -4.555827 7 N s 130 3.912274 5 O s 64 -3.687527 3 N s 160 -3.650662 6 N px 226 3.483958 10 H s 73 -3.007019 3 N px Vector 89 Occ=0.000000D+00 E= 8.395576D-01 MO Center= 1.7D-01, 2.1D-01, 2.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.558810 1 C s 159 8.853246 6 N s 184 -7.518490 7 N s 155 -6.833194 6 N s 73 -6.791155 3 N px 72 -6.266406 3 N s 160 -5.886572 6 N px 216 -5.115639 9 H s 97 4.430249 4 C s 14 4.205119 1 C s Vector 90 Occ=0.000000D+00 E= 8.492753D-01 MO Center= 7.1D-01, -7.1D-01, 5.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.707016 7 N s 159 -12.264247 6 N s 184 -6.211416 7 N s 14 -5.394713 1 C s 101 4.953884 4 C s 97 4.126739 4 C s 72 -3.285935 3 N s 161 2.719422 6 N py 180 2.317742 7 N s 190 2.252333 7 N py Vector 91 Occ=0.000000D+00 E= 8.605426D-01 MO Center= 7.2D-01, -1.5D-01, 1.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.876651 6 N s 188 -10.422773 7 N s 97 -5.557121 4 C s 101 -4.544403 4 C s 160 -4.283931 6 N px 14 3.933315 1 C s 155 -3.805744 6 N s 161 -3.662306 6 N py 184 3.049693 7 N s 226 2.702316 10 H s Vector 92 Occ=0.000000D+00 E= 8.820384D-01 MO Center= -2.2D-02, -5.3D-01, 1.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.126886 6 N s 155 -7.385324 6 N s 101 -7.199884 4 C s 188 -7.149865 7 N s 14 5.598949 1 C s 16 4.750183 1 C py 184 4.502137 7 N s 186 3.972269 7 N py 190 -3.956241 7 N py 11 3.776008 1 C px Vector 93 Occ=0.000000D+00 E= 9.330784D-01 MO Center= 1.1D-01, -1.8D-01, -5.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.932615 7 N s 155 -13.173205 6 N s 101 -8.340716 4 C s 159 8.365042 6 N s 10 -7.560757 1 C s 14 7.480958 1 C s 188 -6.920106 7 N s 16 5.237845 1 C py 98 4.889618 4 C px 11 -4.369520 1 C px Vector 94 Occ=0.000000D+00 E= 9.451609D-01 MO Center= 1.2D-01, -4.3D-01, 4.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.659511 7 N s 155 3.398891 6 N s 159 -3.084771 6 N s 43 2.858578 2 O s 188 2.804115 7 N s 160 -1.938908 6 N px 190 1.925392 7 N py 186 -1.895456 7 N py 12 1.867596 1 C py 99 1.666389 4 C py Vector 95 Occ=0.000000D+00 E= 9.579159D-01 MO Center= -3.5D-02, -9.5D-01, 8.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 14.071833 6 N s 188 -12.010485 7 N s 101 -6.559870 4 C s 14 6.469522 1 C s 16 4.855224 1 C py 10 4.544109 1 C s 68 -4.336347 3 N s 190 -4.153437 7 N py 72 -3.964645 3 N s 155 -3.398528 6 N s Vector 96 Occ=0.000000D+00 E= 9.718583D-01 MO Center= 2.8D-01, 1.4D-01, 9.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -12.853730 7 N s 159 11.879947 6 N s 184 10.031710 7 N s 155 -7.526061 6 N s 43 -6.200249 2 O s 130 5.751553 5 O s 12 -5.452918 1 C py 99 -4.974020 4 C py 161 -4.624143 6 N py 190 -4.615593 7 N py Vector 97 Occ=0.000000D+00 E= 9.826880D-01 MO Center= -1.2D-01, 9.1D-02, -6.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.287909 3 N s 97 -8.053518 4 C s 99 7.375480 4 C py 10 -7.119839 1 C s 155 6.938846 6 N s 188 5.431660 7 N s 69 5.184476 3 N px 159 -4.464912 6 N s 130 -3.795393 5 O s 184 3.716017 7 N s Vector 98 Occ=0.000000D+00 E= 1.037599D+00 MO Center= -2.0D-01, -5.7D-02, 3.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.956967 4 C s 101 5.220751 4 C s 43 -5.157807 2 O s 188 4.866464 7 N s 10 4.375128 1 C s 68 -4.079540 3 N s 155 -3.945363 6 N s 99 -3.235120 4 C py 16 -3.211780 1 C py 14 -2.824162 1 C s Vector 99 Occ=0.000000D+00 E= 1.047525D+00 MO Center= -4.2D-01, -2.2D-01, -7.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.969883 1 C s 39 -4.478928 2 O s 184 -4.396395 7 N s 126 -3.989462 5 O s 155 -3.699002 6 N s 72 -3.593279 3 N s 69 -3.305189 3 N px 159 2.799180 6 N s 114 2.577720 4 C dyy 97 2.528264 4 C s Vector 100 Occ=0.000000D+00 E= 1.085301D+00 MO Center= -8.6D-02, 8.8D-01, 7.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -5.051794 5 O s 99 4.984470 4 C py 69 4.388757 3 N px 10 -3.392030 1 C s 68 3.098469 3 N s 184 2.829965 7 N s 126 -2.705919 5 O s 128 2.686290 5 O py 101 -2.513158 4 C s 188 2.500237 7 N s Vector 101 Occ=0.000000D+00 E= 1.097194D+00 MO Center= -3.1D-01, -2.2D-01, -8.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -8.150446 7 N s 159 7.655473 6 N s 184 -7.557550 7 N s 156 -5.113634 6 N px 99 4.948332 4 C py 101 -4.867705 4 C s 68 4.698557 3 N s 11 4.629499 1 C px 97 -4.324630 4 C s 155 3.765863 6 N s Vector 102 Occ=0.000000D+00 E= 1.099645D+00 MO Center= -5.2D-01, -1.2D+00, -2.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.219743 2 O s 16 5.542162 1 C py 101 -5.492941 4 C s 97 5.009579 4 C s 188 -4.663518 7 N s 14 4.122477 1 C s 68 -2.998718 3 N s 39 -2.772921 2 O s 156 2.635893 6 N px 155 -2.474547 6 N s Vector 103 Occ=0.000000D+00 E= 1.109484D+00 MO Center= -2.3D-01, 1.0D-02, -1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.452759 7 N s 69 4.437432 3 N px 43 -3.663229 2 O s 12 -2.886485 1 C py 97 2.807209 4 C s 10 -2.768131 1 C s 215 2.488074 9 H s 68 2.457531 3 N s 155 -2.322781 6 N s 72 2.214116 3 N s Vector 104 Occ=0.000000D+00 E= 1.153341D+00 MO Center= -6.8D-01, -6.2D-01, -1.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.373295 1 C s 184 -5.164289 7 N s 39 3.061389 2 O s 12 2.568006 1 C py 159 2.483733 6 N s 68 -2.284496 3 N s 72 -2.194057 3 N s 11 2.082964 1 C px 42 1.878956 2 O pz 69 -1.832218 3 N px Vector 105 Occ=0.000000D+00 E= 1.180395D+00 MO Center= -3.1D-01, 3.5D-01, 5.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.813934 2 O s 184 -6.521530 7 N s 12 5.021590 1 C py 11 4.282117 1 C px 130 -3.133631 5 O s 97 2.951831 4 C s 10 2.906427 1 C s 126 2.235727 5 O s 226 -2.129719 10 H s 186 -1.755289 7 N py Vector 106 Occ=0.000000D+00 E= 1.196989D+00 MO Center= -9.7D-02, 4.4D-01, -2.1D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.951484 1 C s 184 -7.488230 7 N s 97 -6.528973 4 C s 68 5.354863 3 N s 99 4.698722 4 C py 11 4.129604 1 C px 155 3.956069 6 N s 126 -3.117060 5 O s 188 -2.952448 7 N s 159 2.637183 6 N s Vector 107 Occ=0.000000D+00 E= 1.221498D+00 MO Center= -4.8D-02, 8.5D-01, 6.3D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.496234 1 C s 68 -2.857855 3 N s 39 -2.653728 2 O s 157 -2.581849 6 N py 97 2.001490 4 C s 41 -1.726078 2 O py 11 -1.678147 1 C px 98 1.657599 4 C px 102 1.615111 4 C px 184 -1.619117 7 N s Vector 108 Occ=0.000000D+00 E= 1.233160D+00 MO Center= -2.7D-01, 1.6D+00, -7.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -6.245162 4 C s 68 5.833295 3 N s 184 -3.552716 7 N s 14 -3.223203 1 C s 11 3.140326 1 C px 155 3.123824 6 N s 99 2.382138 4 C py 156 -2.225456 6 N px 101 2.201692 4 C s 39 2.159682 2 O s Vector 109 Occ=0.000000D+00 E= 1.252607D+00 MO Center= -1.8D-01, 1.3D+00, -5.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.467657 4 C s 188 5.152769 7 N s 126 -4.257310 5 O s 157 -3.432249 6 N py 101 3.257056 4 C s 159 -3.188906 6 N s 72 -2.793271 3 N s 14 -2.553802 1 C s 10 -2.259479 1 C s 127 -2.247610 5 O px Vector 110 Occ=0.000000D+00 E= 1.263075D+00 MO Center= -8.5D-02, -4.3D-01, 1.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.064273 3 N s 184 -6.614344 7 N s 97 -6.207625 4 C s 10 -4.349942 1 C s 11 4.198610 1 C px 155 3.420641 6 N s 72 2.690726 3 N s 156 -2.389338 6 N px 41 2.371341 2 O py 126 2.229685 5 O s Vector 111 Occ=0.000000D+00 E= 1.286926D+00 MO Center= -4.8D-01, 9.4D-02, -2.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.598160 2 O s 126 -6.975682 5 O s 11 6.933733 1 C px 184 -6.725937 7 N s 12 6.639478 1 C py 159 -6.505090 6 N s 155 5.780779 6 N s 70 -4.951174 3 N py 98 -4.878489 4 C px 188 4.778729 7 N s Vector 112 Occ=0.000000D+00 E= 1.310981D+00 MO Center= -1.9D-01, -1.1D-01, 1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.481928 1 C s 97 -8.839529 4 C s 12 8.000868 1 C py 159 7.766215 6 N s 188 -7.148942 7 N s 68 -6.044399 3 N s 70 5.303140 3 N py 39 5.231817 2 O s 184 4.137194 7 N s 72 -4.095906 3 N s Vector 113 Occ=0.000000D+00 E= 1.338860D+00 MO Center= 1.2D-01, 8.9D-02, 5.0D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.585474 7 N s 126 8.858427 5 O s 159 6.768025 6 N s 157 6.673245 6 N py 12 -6.420638 1 C py 99 -6.292594 4 C py 10 6.079974 1 C s 188 -5.147509 7 N s 39 -5.003141 2 O s 97 -4.545748 4 C s Vector 114 Occ=0.000000D+00 E= 1.375269D+00 MO Center= 1.6D-01, 2.1D-01, -1.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.594432 4 C s 69 3.039830 3 N px 68 3.007698 3 N s 10 -2.569974 1 C s 226 -2.419753 10 H s 126 -2.379546 5 O s 12 -2.354214 1 C py 99 2.207955 4 C py 70 -2.049598 3 N py 216 1.981135 9 H s Vector 115 Occ=0.000000D+00 E= 1.389073D+00 MO Center= -3.4D-01, -1.5D+00, 1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.394395 4 C s 184 -4.513107 7 N s 159 -3.181105 6 N s 157 -2.922739 6 N py 206 -2.783988 8 H s 68 2.747055 3 N s 11 2.089781 1 C px 12 -2.062849 1 C py 70 -1.985198 3 N py 39 1.493519 2 O s Vector 116 Occ=0.000000D+00 E= 1.430682D+00 MO Center= 1.1D-01, 3.7D-01, -2.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 13.001642 1 C s 99 10.899005 4 C py 126 -9.248149 5 O s 97 7.719165 4 C s 68 7.272066 3 N s 155 5.820583 6 N s 130 -5.548624 5 O s 6 -4.433966 1 C s 184 -4.242660 7 N s 101 4.214550 4 C s Vector 117 Occ=0.000000D+00 E= 1.451488D+00 MO Center= -4.2D-01, 3.2D-01, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.646821 6 N s 155 5.091870 6 N s 216 5.030504 9 H s 98 -4.458983 4 C px 226 -3.995710 10 H s 126 -3.380568 5 O s 73 3.327338 3 N px 215 3.198276 9 H s 69 3.018743 3 N px 72 -3.008241 3 N s Vector 118 Occ=0.000000D+00 E= 1.456308D+00 MO Center= -4.9D-01, -1.8D-01, -6.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.727470 4 C py 126 -6.456551 5 O s 10 -5.931608 1 C s 155 5.340245 6 N s 156 -5.354695 6 N px 159 4.733660 6 N s 39 -4.508320 2 O s 98 -3.576007 4 C px 97 -3.489087 4 C s 68 3.148017 3 N s Vector 119 Occ=0.000000D+00 E= 1.476931D+00 MO Center= -3.1D-02, -1.3D-02, -7.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.829786 6 N s 10 7.232875 1 C s 97 -7.207833 4 C s 126 -6.516806 5 O s 188 -6.336013 7 N s 99 5.052063 4 C py 39 3.595068 2 O s 93 3.258535 4 C s 101 -2.796976 4 C s 6 -2.746222 1 C s Vector 120 Occ=0.000000D+00 E= 1.517759D+00 MO Center= 1.5D-01, 7.5D-01, -5.4D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.914148 7 N s 157 3.787222 6 N py 12 -3.013710 1 C py 126 2.962387 5 O s 156 -2.754632 6 N px 186 2.681990 7 N py 70 -2.664106 3 N py 68 2.609050 3 N s 155 -2.566889 6 N s 114 -2.232959 4 C dyy Vector 121 Occ=0.000000D+00 E= 1.542498D+00 MO Center= -1.4D-01, 8.4D-01, -4.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.333057 4 C s 72 -7.538093 3 N s 10 7.034297 1 C s 101 6.792531 4 C s 93 -6.357738 4 C s 111 -5.483253 4 C dxx 68 -5.330942 3 N s 159 -5.302399 6 N s 126 4.955404 5 O s 114 -4.674041 4 C dyy Vector 122 Occ=0.000000D+00 E= 1.558214D+00 MO Center= 2.2D-02, 2.9D-02, -4.2D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.580949 4 C s 68 -9.512595 3 N s 99 -7.997387 4 C py 69 -7.741401 3 N px 156 6.667216 6 N px 155 -5.671612 6 N s 72 -4.778431 3 N s 12 4.727107 1 C py 10 4.424876 1 C s 215 -4.338908 9 H s Vector 123 Occ=0.000000D+00 E= 1.572187D+00 MO Center= 1.5D-01, -2.0D-01, 1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.789820 1 C s 14 4.990313 1 C s 72 -4.640541 3 N s 24 -4.315014 1 C dxx 6 -4.137916 1 C s 98 -4.078443 4 C px 70 -3.928173 3 N py 156 -3.445180 6 N px 155 3.310417 6 N s 43 -3.291072 2 O s Vector 124 Occ=0.000000D+00 E= 1.610737D+00 MO Center= -3.3D-01, 1.8D-01, 5.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.647636 6 N s 99 4.146355 4 C py 126 -3.973236 5 O s 97 -3.699578 4 C s 156 -3.207043 6 N px 98 -2.778552 4 C px 39 2.610923 2 O s 11 2.514207 1 C px 188 -2.411469 7 N s 159 2.271272 6 N s Vector 125 Occ=0.000000D+00 E= 1.647243D+00 MO Center= 8.5D-02, -1.9D-01, -1.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.339452 7 N s 155 4.949891 6 N s 101 3.660814 4 C s 11 -3.494778 1 C px 70 3.510003 3 N py 156 -3.406743 6 N px 14 -3.138583 1 C s 126 2.871432 5 O s 188 2.656066 7 N s 93 -2.588865 4 C s Vector 126 Occ=0.000000D+00 E= 1.662455D+00 MO Center= 1.2D-01, 1.3D-01, 8.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.685154 3 N s 39 3.362658 2 O s 69 2.812405 3 N px 10 -2.436189 1 C s 72 2.248579 3 N s 11 2.206577 1 C px 155 -2.179489 6 N s 26 1.893247 1 C dxz 156 1.902601 6 N px 184 -1.722633 7 N s Vector 127 Occ=0.000000D+00 E= 1.723208D+00 MO Center= 5.6D-01, 1.4D-01, 5.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.775038 7 N s 10 -2.032991 1 C s 68 1.769674 3 N s 202 -1.580059 7 N dyz 173 -1.547293 6 N dyz 11 -1.298556 1 C px 187 -1.276236 7 N pz 126 1.225456 5 O s 171 -1.197083 6 N dxz 157 1.184682 6 N py Vector 128 Occ=0.000000D+00 E= 1.735700D+00 MO Center= -1.3D-01, 1.2D+00, -1.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.041060 3 N s 12 -5.846431 1 C py 69 5.122724 3 N px 10 -4.324835 1 C s 39 -3.551789 2 O s 72 3.538642 3 N s 184 3.542903 7 N s 215 2.790585 9 H s 156 -2.707145 6 N px 64 -2.315093 3 N s Vector 129 Occ=0.000000D+00 E= 1.818400D+00 MO Center= -6.8D-02, -1.4D-01, 3.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.014192 3 N s 97 -6.105628 4 C s 10 -4.669594 1 C s 184 3.728017 7 N s 69 2.860634 3 N px 157 2.822942 6 N py 64 -2.149313 3 N s 70 -2.106810 3 N py 99 1.960799 4 C py 87 -1.892342 3 N dzz Vector 130 Occ=0.000000D+00 E= 1.841860D+00 MO Center= -4.0D-01, -3.2D-01, -1.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -3.756312 6 N s 97 3.666662 4 C s 159 -3.347556 6 N s 101 2.852258 4 C s 98 2.513759 4 C px 83 2.301118 3 N dxy 70 2.147708 3 N py 14 -1.995456 1 C s 112 -1.743179 4 C dxy 184 1.692426 7 N s Vector 131 Occ=0.000000D+00 E= 1.885024D+00 MO Center= 1.9D-01, -2.0D-01, 5.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.244797 7 N s 10 -8.816075 1 C s 11 -5.557944 1 C px 14 -5.488966 1 C s 101 4.603463 4 C s 188 4.202538 7 N s 159 -4.144135 6 N s 69 4.003956 3 N px 185 -4.020350 7 N px 72 3.478141 3 N s Vector 132 Occ=0.000000D+00 E= 1.926405D+00 MO Center= 4.8D-01, -6.2D-01, 1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.846821 7 N s 155 -7.814518 6 N s 186 6.190043 7 N py 10 -5.423029 1 C s 157 5.033199 6 N py 188 -4.677893 7 N s 12 -4.171018 1 C py 159 4.172304 6 N s 101 -3.669489 4 C s 14 3.559615 1 C s Vector 133 Occ=0.000000D+00 E= 1.960677D+00 MO Center= -1.5D-01, 3.1D-01, 5.2D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 14.492745 3 N s 155 8.289832 6 N s 97 -3.402012 4 C s 159 -2.672406 6 N s 99 2.605626 4 C py 87 -2.467630 3 N dzz 64 -1.987343 3 N s 215 -1.995866 9 H s 156 -1.904212 6 N px 12 -1.813436 1 C py Vector 134 Occ=0.000000D+00 E= 1.977643D+00 MO Center= -2.1D-01, 5.3D-01, -6.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.460589 3 N s 155 5.945458 6 N s 39 2.187084 2 O s 184 -1.872987 7 N s 99 1.823804 4 C py 113 -1.830011 4 C dxz 101 1.758472 4 C s 114 -1.697656 4 C dyy 215 -1.657953 9 H s 156 -1.524167 6 N px Vector 135 Occ=0.000000D+00 E= 2.011360D+00 MO Center= 3.9D-02, -2.6D-01, 5.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.497811 7 N s 11 -5.059929 1 C px 159 -4.446715 6 N s 188 4.330469 7 N s 185 -4.170639 7 N px 68 -3.986974 3 N s 157 -2.529414 6 N py 98 2.426850 4 C px 156 2.322795 6 N px 114 2.310922 4 C dyy Vector 136 Occ=0.000000D+00 E= 2.032531D+00 MO Center= 2.9D-01, 3.5D-01, 3.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 17.407292 6 N s 159 -10.602624 6 N s 68 -9.054684 3 N s 184 -7.430199 7 N s 188 5.339937 7 N s 101 4.943494 4 C s 72 4.802002 3 N s 14 -4.135550 1 C s 160 3.905319 6 N px 225 -3.866229 10 H s Vector 137 Occ=0.000000D+00 E= 2.057483D+00 MO Center= 1.1D-01, -7.6D-01, 4.4D-04, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.194215 7 N s 159 -6.405852 6 N s 188 4.596117 7 N s 185 -3.404407 7 N px 10 -3.175010 1 C s 11 -3.038527 1 C px 155 2.459333 6 N s 225 -2.205435 10 H s 69 2.047189 3 N px 114 -2.034326 4 C dyy Vector 138 Occ=0.000000D+00 E= 2.118695D+00 MO Center= -6.2D-02, -4.9D-02, -4.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.081977 7 N s 215 4.641523 9 H s 39 -4.186572 2 O s 225 3.600196 10 H s 72 3.447162 3 N s 82 -3.220119 3 N dxx 114 3.225899 4 C dyy 10 -3.139430 1 C s 205 2.913745 8 H s 126 -2.566129 5 O s Vector 139 Occ=0.000000D+00 E= 2.146914D+00 MO Center= 1.1D-01, -1.9D-02, -3.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 4.503675 4 C dyy 159 4.037286 6 N s 188 -3.693185 7 N s 12 -3.431932 1 C py 215 2.899225 9 H s 225 2.773598 10 H s 186 2.684184 7 N py 43 -2.606181 2 O s 126 -2.611373 5 O s 172 -2.210899 6 N dyy Vector 140 Occ=0.000000D+00 E= 2.163424D+00 MO Center= -6.3D-01, -1.2D+00, -3.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.994386 2 O s 205 -5.609647 8 H s 68 3.987246 3 N s 40 3.076166 2 O px 27 -2.785868 1 C dyy 184 2.255605 7 N s 42 2.211335 2 O pz 212 -1.769826 8 H py 55 1.725575 2 O dxz 215 -1.693570 9 H s Vector 141 Occ=0.000000D+00 E= 2.208066D+00 MO Center= 5.2D-01, -7.8D-01, 9.5D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.653524 7 N s 188 -11.483700 7 N s 159 6.749984 6 N s 155 -5.990401 6 N s 68 -5.228573 3 N s 25 4.214375 1 C dxy 14 3.938876 1 C s 101 -3.586244 4 C s 180 -3.546062 7 N s 198 -3.465261 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.228875D+00 MO Center= 3.7D-02, 7.1D-01, 7.4D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.310512 7 N s 188 -3.123618 7 N s 14 2.416502 1 C s 115 -2.120470 4 C dyz 39 1.960161 2 O s 101 -1.577998 4 C s 144 -1.546213 5 O dyz 85 -1.449419 3 N dyy 201 -1.394685 7 N dyy 16 1.381880 1 C py Vector 143 Occ=0.000000D+00 E= 2.261043D+00 MO Center= -6.3D-02, 2.8D-01, 6.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 3.866332 9 H s 188 3.811428 7 N s 155 -3.358091 6 N s 12 -3.331288 1 C py 43 -3.324357 2 O s 225 3.015880 10 H s 205 -2.665323 8 H s 41 -2.495407 2 O py 11 -2.333527 1 C px 114 2.270539 4 C dyy Vector 144 Occ=0.000000D+00 E= 2.342216D+00 MO Center= -2.0D-01, -5.5D-01, 4.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.315735 6 N s 205 -4.176300 8 H s 159 -4.082455 6 N s 39 2.830385 2 O s 215 2.744649 9 H s 188 2.644570 7 N s 25 2.603603 1 C dxy 27 2.420759 1 C dyy 70 -2.032881 3 N py 199 2.013989 7 N dxy Vector 145 Occ=0.000000D+00 E= 2.384258D+00 MO Center= 7.3D-02, 4.1D-01, 5.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.369070 6 N s 215 4.654121 9 H s 188 -4.577800 7 N s 225 -4.598699 10 H s 72 -3.976537 3 N s 39 -3.735398 2 O s 155 -3.739763 6 N s 112 3.667356 4 C dxy 82 -3.576300 3 N dxx 169 3.583109 6 N dxx Vector 146 Occ=0.000000D+00 E= 2.526880D+00 MO Center= -1.3D-01, -1.0D+00, 8.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.961339 2 O s 12 4.242358 1 C py 225 -4.085402 10 H s 41 3.165749 2 O py 156 2.806950 6 N px 11 2.652203 1 C px 157 2.515682 6 N py 6 -2.214499 1 C s 35 -2.031222 2 O s 40 2.025613 2 O px Vector 147 Occ=0.000000D+00 E= 2.596435D+00 MO Center= -4.8D-01, -1.3D+00, 8.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.061885 2 O s 25 -3.864778 1 C dxy 12 3.321862 1 C py 205 -2.776519 8 H s 14 2.543017 1 C s 24 -2.475654 1 C dxx 41 2.378783 2 O py 101 -2.318498 4 C s 6 -2.223294 1 C s 188 -2.026721 7 N s Vector 148 Occ=0.000000D+00 E= 2.664304D+00 MO Center= 2.0D-02, 1.3D+00, -4.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.988874 4 C dxy 159 -3.195643 6 N s 25 2.730336 1 C dxy 188 2.606312 7 N s 155 2.540041 6 N s 101 2.251117 4 C s 14 -2.233520 1 C s 172 -1.899569 6 N dyy 141 1.740012 5 O dxy 126 1.532383 5 O s Vector 149 Occ=0.000000D+00 E= 2.697844D+00 MO Center= -3.1D-01, 2.0D+00, -9.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.305132 5 O s 99 -6.356706 4 C py 128 -6.007009 5 O py 39 -5.491255 2 O s 12 -4.787438 1 C py 184 4.555914 7 N s 97 -4.408966 4 C s 93 -4.182199 4 C s 114 -3.739925 4 C dyy 155 -3.461889 6 N s Vector 150 Occ=0.000000D+00 E= 2.783579D+00 MO Center= -6.2D-01, -1.9D+00, 1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.667739 2 O s 101 3.595069 4 C s 10 2.934745 1 C s 16 -2.787589 1 C py 68 -2.714006 3 N s 43 -2.546578 2 O s 14 -2.529289 1 C s 188 2.516508 7 N s 159 -1.697053 6 N s 24 -1.587629 1 C dxx Vector 151 Occ=0.000000D+00 E= 2.896731D+00 MO Center= -1.9D-01, -2.0D-01, 1.1D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.583116 3 N px 126 -1.516179 5 O s 9 1.490617 1 C pz 215 1.455787 9 H s 99 1.336352 4 C py 97 -1.277678 4 C s 96 1.058745 4 C pz 5 -1.041958 1 C pz 101 -0.991596 4 C s 72 0.891746 3 N s Vector 152 Occ=0.000000D+00 E= 2.936324D+00 MO Center= -2.3D-01, 3.4D-01, -4.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.458653 4 C s 96 -1.532108 4 C pz 16 -1.421761 1 C py 159 -1.406081 6 N s 68 -1.397424 3 N s 39 1.381351 2 O s 14 -1.315224 1 C s 188 1.200713 7 N s 97 1.163331 4 C s 9 1.130116 1 C pz Vector 153 Occ=0.000000D+00 E= 3.056540D+00 MO Center= 2.2D-03, 5.0D-01, 1.8D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 4.588657 9 H s 225 -4.505470 10 H s 69 4.385545 3 N px 159 -4.103816 6 N s 184 3.845700 7 N s 156 3.756312 6 N px 188 2.930605 7 N s 101 2.038553 4 C s 11 -1.999390 1 C px 14 -1.978496 1 C s Vector 154 Occ=0.000000D+00 E= 3.187791D+00 MO Center= -3.1D-01, 5.5D-01, -3.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.668627 2 O s 126 -4.058356 5 O s 184 -3.205463 7 N s 114 -3.070584 4 C dyy 99 2.665213 4 C py 72 2.530248 3 N s 155 2.163886 6 N s 43 -2.143405 2 O s 69 2.084166 3 N px 10 1.916571 1 C s Vector 155 Occ=0.000000D+00 E= 3.200720D+00 MO Center= -4.5D-01, 1.1D+00, -1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.498474 5 O s 39 3.817744 2 O s 43 -2.771855 2 O s 130 -2.366281 5 O s 143 -2.297840 5 O dyy 140 -2.228420 5 O dxx 145 -2.185508 5 O dzz 99 -2.032440 4 C py 155 -1.770310 6 N s 184 -1.716464 7 N s Vector 156 Occ=0.000000D+00 E= 3.234827D+00 MO Center= -6.1D-01, -8.6D-01, -5.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.382149 2 O s 126 -4.652801 5 O s 12 2.769562 1 C py 69 -2.325164 3 N px 114 2.273361 4 C dyy 43 -2.220749 2 O s 72 -2.204492 3 N s 58 -2.073096 2 O dzz 53 -2.041234 2 O dxx 56 -2.016968 2 O dyy Vector 157 Occ=0.000000D+00 E= 3.291409D+00 MO Center= -1.5D-01, 3.1D-02, -9.7D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.903763 7 N s 126 2.008034 5 O s 20 -1.310817 1 C dxz 107 1.180256 4 C dxz 205 -1.129679 8 H s 12 -1.109066 1 C py 10 -1.076547 1 C s 99 -1.067189 4 C py 157 1.070815 6 N py 26 0.900281 1 C dxz Vector 158 Occ=0.000000D+00 E= 3.323846D+00 MO Center= -1.6D-01, 5.2D-01, -5.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.313785 7 N s 126 2.167820 5 O s 39 -1.934484 2 O s 72 -1.507249 3 N s 97 -1.459780 4 C s 11 -1.367121 1 C px 107 -1.250309 4 C dxz 43 1.013079 2 O s 99 -1.001061 4 C py 16 0.959071 1 C py Vector 159 Occ=0.000000D+00 E= 3.379999D+00 MO Center= -3.2D-01, 1.1D-02, -1.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.668074 1 C s 97 -3.285567 4 C s 157 1.686529 6 N py 12 1.674862 1 C py 72 -1.512031 3 N s 184 -1.512792 7 N s 225 -1.498886 10 H s 74 1.221704 3 N py 188 -1.194638 7 N s 11 1.152673 1 C px Vector 160 Occ=0.000000D+00 E= 3.410282D+00 MO Center= -1.0D-01, -6.2D-02, -6.6D-04, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.048806 3 N s 97 -5.111440 4 C s 155 4.721000 6 N s 99 4.473623 4 C py 184 -4.218437 7 N s 11 2.653838 1 C px 69 2.516838 3 N px 156 -2.311397 6 N px 126 -2.065471 5 O s 25 1.856543 1 C dxy Vector 161 Occ=0.000000D+00 E= 3.424341D+00 MO Center= -2.8D-01, 4.8D-02, -2.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.805796 7 N s 126 3.306498 5 O s 39 -3.117655 2 O s 99 -2.632669 4 C py 10 -2.610403 1 C s 155 -1.583775 6 N s 11 -1.347900 1 C px 205 1.300213 8 H s 130 1.161609 5 O s 109 1.116579 4 C dyz Vector 162 Occ=0.000000D+00 E= 3.433430D+00 MO Center= -1.5D-01, 4.0D-02, -6.8D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.359068 7 N s 10 -2.528561 1 C s 126 2.419081 5 O s 155 -2.358725 6 N s 39 -1.717289 2 O s 97 -1.708348 4 C s 159 1.692478 6 N s 68 1.523884 3 N s 11 -1.464155 1 C px 12 -1.351161 1 C py Vector 163 Occ=0.000000D+00 E= 3.477042D+00 MO Center= -1.5D-01, 5.6D-01, -5.7D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.374499 6 N s 156 -2.197032 6 N px 112 2.169031 4 C dxy 98 -2.095616 4 C px 184 -1.830563 7 N s 126 -1.747829 5 O s 39 -1.451224 2 O s 99 1.344008 4 C py 97 -1.303876 4 C s 225 1.216979 10 H s Vector 164 Occ=0.000000D+00 E= 3.527602D+00 MO Center= -2.1D-01, 4.1D-01, -5.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.303998 3 N s 97 -2.204525 4 C s 112 -2.177560 4 C dxy 69 2.124157 3 N px 94 2.072962 4 C px 98 1.938499 4 C px 99 1.901964 4 C py 70 1.810369 3 N py 27 -1.427642 1 C dyy 155 -1.294939 6 N s Vector 165 Occ=0.000000D+00 E= 3.556113D+00 MO Center= 1.3D-02, -1.9D-02, 1.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.589662 1 C s 72 -3.571792 3 N s 68 -3.351282 3 N s 69 -3.079251 3 N px 155 -3.055228 6 N s 159 2.462203 6 N s 126 2.416813 5 O s 215 -2.380384 9 H s 99 -2.039902 4 C py 112 1.949812 4 C dxy Vector 166 Occ=0.000000D+00 E= 3.581620D+00 MO Center= -2.2D-01, 7.3D-02, -2.6D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.544060 4 C s 155 -3.201786 6 N s 10 -3.082502 1 C s 99 -2.752138 4 C py 39 -2.700616 2 O s 70 -2.655503 3 N py 72 -2.128221 3 N s 215 -2.016240 9 H s 126 1.921044 5 O s 188 1.894484 7 N s Vector 167 Occ=0.000000D+00 E= 3.646290D+00 MO Center= 1.1D-01, -3.6D-01, 5.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.617746 2 O s 184 -3.941211 7 N s 155 2.396246 6 N s 11 2.196441 1 C px 7 2.011748 1 C px 185 1.950968 7 N px 25 -1.849195 1 C dxy 10 -1.798349 1 C s 41 1.636123 2 O py 8 1.582519 1 C py Vector 168 Occ=0.000000D+00 E= 3.673945D+00 MO Center= -2.3D-01, 3.3D-03, -1.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.889476 1 C s 126 -4.340525 5 O s 184 -4.027332 7 N s 188 -3.311010 7 N s 159 2.969531 6 N s 215 -2.469583 9 H s 155 2.289673 6 N s 95 2.172652 4 C py 12 1.942303 1 C py 14 1.874274 1 C s Vector 169 Occ=0.000000D+00 E= 3.714694D+00 MO Center= 3.3D-01, 5.5D-02, 9.8D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.948789 7 N s 39 -3.152548 2 O s 155 -2.671838 6 N s 156 1.849996 6 N px 159 -1.842395 6 N s 97 1.728678 4 C s 25 1.626576 1 C dxy 185 -1.612766 7 N px 11 -1.599390 1 C px 8 -1.487292 1 C py Vector 170 Occ=0.000000D+00 E= 3.764061D+00 MO Center= -2.9D-01, 3.1D-01, -6.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.704757 3 N s 126 -2.671912 5 O s 99 2.461577 4 C py 97 -2.410166 4 C s 10 -1.893179 1 C s 155 1.851658 6 N s 69 1.637683 3 N px 128 1.392461 5 O py 156 -1.388526 6 N px 95 1.371143 4 C py Vector 171 Occ=0.000000D+00 E= 3.801252D+00 MO Center= -4.2D-01, -2.2D+00, 3.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.215521 6 N s 188 -2.436027 7 N s 10 2.210877 1 C s 12 1.849660 1 C py 25 -1.521441 1 C dxy 39 1.490575 2 O s 184 -1.444194 7 N s 190 -1.408101 7 N py 126 -1.082578 5 O s 16 1.019448 1 C py Vector 172 Occ=0.000000D+00 E= 3.850329D+00 MO Center= -3.3D-01, 1.8D-01, -5.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.267356 3 N s 97 -3.924409 4 C s 69 3.606188 3 N px 99 3.501274 4 C py 155 3.204069 6 N s 72 3.067809 3 N s 10 -3.047430 1 C s 126 -2.635869 5 O s 12 -2.378606 1 C py 156 -1.891861 6 N px Vector 173 Occ=0.000000D+00 E= 3.905186D+00 MO Center= 4.1D-01, 3.8D-01, 1.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.191513 7 N s 97 2.683800 4 C s 39 -2.449089 2 O s 188 2.275090 7 N s 10 -2.240336 1 C s 12 -1.961746 1 C py 111 -1.711304 4 C dxx 226 -1.552665 10 H s 68 1.540785 3 N s 93 -1.512847 4 C s Vector 174 Occ=0.000000D+00 E= 3.972622D+00 MO Center= 9.0D-01, -1.6D-01, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.418340 7 N s 97 1.476868 4 C s 159 -1.352620 6 N s 156 1.241936 6 N px 126 1.198289 5 O s 155 -1.131539 6 N s 183 -1.123887 7 N pz 157 1.034294 6 N py 99 -1.027943 4 C py 160 1.026715 6 N px Vector 175 Occ=0.000000D+00 E= 4.026688D+00 MO Center= -3.6D-01, -1.7D+00, 2.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.708012 7 N s 68 -2.405090 3 N s 11 -1.485757 1 C px 25 1.258553 1 C dxy 155 -1.216084 6 N s 188 1.221993 7 N s 41 -1.165231 2 O py 156 1.076923 6 N px 226 -1.071678 10 H s 160 0.871422 6 N px Vector 176 Occ=0.000000D+00 E= 4.048949D+00 MO Center= -1.6D-01, -4.8D-03, -1.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.496394 3 N s 216 1.685747 9 H s 70 -1.586581 3 N py 25 1.554013 1 C dxy 184 -1.543189 7 N s 39 -1.529889 2 O s 11 1.504801 1 C px 12 -1.452806 1 C py 73 1.400122 3 N px 155 1.286022 6 N s Vector 177 Occ=0.000000D+00 E= 4.076639D+00 MO Center= -5.6D-01, -1.8D-01, -1.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.942334 1 C s 25 1.724118 1 C dxy 68 -1.427534 3 N s 69 -1.155622 3 N px 184 1.129354 7 N s 67 -1.081692 3 N pz 157 1.031329 6 N py 39 -0.978720 2 O s 71 0.980914 3 N pz 72 -0.970450 3 N s Vector 178 Occ=0.000000D+00 E= 4.106446D+00 MO Center= 5.2D-01, -1.4D-03, 6.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.687677 3 N s 155 2.409138 6 N s 99 2.139542 4 C py 126 -1.876320 5 O s 12 -1.747073 1 C py 156 -1.737015 6 N px 97 -1.614380 4 C s 98 -1.513696 4 C px 69 1.404051 3 N px 158 -1.173369 6 N pz Vector 179 Occ=0.000000D+00 E= 4.120499D+00 MO Center= 4.1D-01, 3.2D-01, 2.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 2.250531 6 N py 159 1.879021 6 N s 70 -1.855119 3 N py 98 -1.798859 4 C px 12 -1.562722 1 C py 25 1.524961 1 C dxy 39 -1.525376 2 O s 184 1.466546 7 N s 68 1.328966 3 N s 82 -1.327087 3 N dxx Vector 180 Occ=0.000000D+00 E= 4.195098D+00 MO Center= -4.8D-01, -4.2D-01, 3.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.644041 7 N s 72 -2.284373 3 N s 97 1.848499 4 C s 25 -1.820038 1 C dxy 159 -1.780957 6 N s 27 -1.718529 1 C dyy 126 1.645863 5 O s 111 -1.501951 4 C dxx 99 -1.443306 4 C py 93 -1.386836 4 C s Vector 181 Occ=0.000000D+00 E= 4.223412D+00 MO Center= 3.5D-01, -2.5D-01, 9.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.578774 6 N s 68 4.460805 3 N s 99 3.311088 4 C py 69 2.551560 3 N px 114 -2.471740 4 C dyy 156 -2.461422 6 N px 95 1.904621 4 C py 97 -1.775197 4 C s 93 -1.502162 4 C s 226 1.459624 10 H s Vector 182 Occ=0.000000D+00 E= 4.284181D+00 MO Center= -4.8D-01, -8.4D-01, 7.0D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.382417 1 C s 68 -2.123858 3 N s 70 2.108772 3 N py 69 -1.924705 3 N px 97 1.768328 4 C s 39 -1.739641 2 O s 72 -1.650719 3 N s 11 -1.611733 1 C px 157 -1.348245 6 N py 98 1.249729 4 C px Vector 183 Occ=0.000000D+00 E= 4.309594D+00 MO Center= 2.0D-01, 3.3D-01, 2.6D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.852634 4 C s 68 -4.217847 3 N s 69 -2.972026 3 N px 156 2.897056 6 N px 114 2.508397 4 C dyy 99 -2.370050 4 C py 155 -2.222049 6 N s 184 -1.571808 7 N s 10 1.542027 1 C s 12 1.419615 1 C py Vector 184 Occ=0.000000D+00 E= 4.877481D+00 MO Center= 1.2D-01, -6.8D-02, 4.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.284569 3 N dyz 196 0.936004 7 N dyz 86 -0.849680 3 N dyz 167 0.852705 6 N dyz 202 -0.790497 7 N dyz 173 -0.771741 6 N dyz 194 0.712631 7 N dxz 70 0.594721 3 N py 184 0.496422 7 N s 200 -0.480403 7 N dxz Vector 185 Occ=0.000000D+00 E= 4.900522D+00 MO Center= 7.4D-01, -4.4D-01, 1.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.755900 7 N s 6 -2.836820 1 C s 24 -2.350694 1 C dxx 27 -1.966085 1 C dyy 185 -1.848613 7 N px 181 -1.796450 7 N px 7 -1.686071 1 C px 97 1.557612 4 C s 198 1.531117 7 N dxx 11 -1.449788 1 C px Vector 186 Occ=0.000000D+00 E= 4.913054D+00 MO Center= 1.0D+00, 7.5D-02, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.276321 1 C s 184 -1.278671 7 N s 165 -1.076444 6 N dxz 167 1.066756 6 N dyz 24 1.031933 1 C dxx 185 0.933763 7 N px 27 0.884866 1 C dyy 171 0.841695 6 N dxz 194 -0.812039 7 N dxz 181 0.769519 7 N px Vector 187 Occ=0.000000D+00 E= 4.953708D+00 MO Center= 3.8D-01, -3.7D-01, 7.1D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.190062 1 C s 97 -1.814065 4 C s 184 -1.667384 7 N s 196 1.311227 7 N dyz 155 1.209923 6 N s 93 1.175780 4 C s 202 -1.057259 7 N dyz 66 -0.961445 3 N py 83 -0.946258 3 N dxy 95 -0.903756 4 C py Vector 188 Occ=0.000000D+00 E= 4.959885D+00 MO Center= 3.6D-01, -3.0D-01, 5.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.026203 1 C s 97 -2.047081 4 C s 155 1.898339 6 N s 184 -1.662750 7 N s 93 1.212362 4 C s 6 -1.102132 1 C s 66 -1.084778 3 N py 196 -0.978304 7 N dyz 95 -0.954217 4 C py 83 -0.886659 3 N dxy Vector 189 Occ=0.000000D+00 E= 5.012077D+00 MO Center= 2.9D-01, 3.8D-01, 3.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.519593 6 N s 97 -1.505826 4 C s 68 1.443205 3 N s 184 -1.353225 7 N s 159 -1.236735 6 N s 167 -1.226823 6 N dyz 80 1.105078 3 N dyz 173 1.045202 6 N dyz 86 -1.014255 3 N dyz 157 -0.978525 6 N py Vector 190 Occ=0.000000D+00 E= 5.043433D+00 MO Center= -7.0D-01, 6.2D-02, -5.1D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.916495 3 N s 78 1.520832 3 N dxz 188 1.483098 7 N s 69 1.419999 3 N px 84 -1.420305 3 N dxz 159 -1.342951 6 N s 12 -1.167818 1 C py 155 1.002953 6 N s 114 -0.790661 4 C dyy 184 0.786593 7 N s Vector 191 Occ=0.000000D+00 E= 5.078361D+00 MO Center= 3.7D-01, 1.9D-01, 4.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.053416 3 N s 184 2.714947 7 N s 97 -2.063468 4 C s 10 -1.812650 1 C s 157 1.725819 6 N py 188 -1.487882 7 N s 159 1.361286 6 N s 186 1.225934 7 N py 225 -1.185257 10 H s 126 0.877350 5 O s Vector 192 Occ=0.000000D+00 E= 5.093637D+00 MO Center= 3.2D-01, -1.8D-02, 5.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.298564 7 N s 10 -2.195663 1 C s 68 1.948096 3 N s 97 -1.544395 4 C s 215 -1.350247 9 H s 157 1.330039 6 N py 188 -1.325027 7 N s 186 1.265992 7 N py 159 1.130148 6 N s 165 -1.016216 6 N dxz Vector 193 Occ=0.000000D+00 E= 5.113042D+00 MO Center= -3.0D-03, 5.6D-01, -8.2D-04, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.552943 6 N s 10 -1.792786 1 C s 188 1.620409 7 N s 215 -1.482510 9 H s 159 -1.474587 6 N s 184 1.181766 7 N s 25 -1.158616 1 C dxy 65 -1.034501 3 N px 169 -0.972157 6 N dxx 161 0.965671 6 N py Vector 194 Occ=0.000000D+00 E= 5.123854D+00 MO Center= -6.0D-01, -1.3D+00, -2.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.154533 3 N s 97 -1.671411 4 C s 11 1.171690 1 C px 155 1.068351 6 N s 12 -0.995251 1 C py 38 -0.989883 2 O pz 14 -0.922394 1 C s 170 -0.908538 6 N dxy 34 0.799184 2 O pz 72 0.786582 3 N s Vector 195 Occ=0.000000D+00 E= 5.144572D+00 MO Center= 5.7D-01, 2.0D-01, 7.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.294380 3 N s 155 -1.953674 6 N s 170 1.958268 6 N dxy 157 -1.872535 6 N py 126 -1.558888 5 O s 98 1.490069 4 C px 39 1.269448 2 O s 14 1.261320 1 C s 101 -1.219892 4 C s 93 1.178547 4 C s Vector 196 Occ=0.000000D+00 E= 5.207147D+00 MO Center= -2.8D-01, 1.9D+00, -9.6D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.500855 3 N s 125 -1.412787 5 O pz 184 1.162336 7 N s 121 1.142828 5 O pz 97 -1.098313 4 C s 129 0.833882 5 O pz 10 -0.618803 1 C s 39 0.569887 2 O s 185 -0.519267 7 N px 99 0.516545 4 C py Vector 197 Occ=0.000000D+00 E= 5.243054D+00 MO Center= -1.2D-01, 2.0D-01, -9.3D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.517993 7 N s 83 -2.310848 3 N dxy 126 1.861863 5 O s 99 -1.852392 4 C py 12 -1.752237 1 C py 170 -1.753797 6 N dxy 199 -1.520068 7 N dxy 185 -1.389724 7 N px 155 -1.374428 6 N s 77 1.286658 3 N dxy Vector 198 Occ=0.000000D+00 E= 5.277659D+00 MO Center= 7.6D-01, -1.9D-01, 1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.139924 6 N s 184 -5.854763 7 N s 186 -2.608893 7 N py 159 -2.566995 6 N s 39 2.018635 2 O s 12 1.928956 1 C py 188 1.749220 7 N s 199 1.655145 7 N dxy 11 1.346679 1 C px 190 1.352239 7 N py Vector 199 Occ=0.000000D+00 E= 5.304531D+00 MO Center= 8.2D-01, 7.0D-02, 1.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.458660 6 N s 101 2.235082 4 C s 99 1.998531 4 C py 188 1.887908 7 N s 14 -1.789861 1 C s 93 -1.481460 4 C s 159 -1.427196 6 N s 170 -1.376026 6 N dxy 83 1.345492 3 N dxy 11 -1.324588 1 C px Vector 200 Occ=0.000000D+00 E= 5.320318D+00 MO Center= -6.1D-01, -1.0D-01, -3.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -2.750182 6 N s 184 2.683524 7 N s 68 2.602855 3 N s 188 2.459428 7 N s 83 1.913755 3 N dxy 101 1.637733 4 C s 24 -1.444141 1 C dxx 97 1.388149 4 C s 185 -1.378482 7 N px 11 -1.362652 1 C px Vector 201 Occ=0.000000D+00 E= 5.386289D+00 MO Center= -2.9D-01, 1.1D+00, -6.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.167402 7 N s 10 2.098687 1 C s 159 1.529001 6 N s 14 1.456380 1 C s 6 -1.166811 1 C s 11 1.144821 1 C px 101 -1.133771 4 C s 216 -1.126956 9 H s 70 -1.104912 3 N py 98 -1.056489 4 C px Vector 202 Occ=0.000000D+00 E= 5.595353D+00 MO Center= 7.7D-01, -3.9D-01, 1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.491236 7 N s 155 -3.605984 6 N s 159 2.957738 6 N s 188 -2.789563 7 N s 25 2.766421 1 C dxy 180 -1.990480 7 N s 97 -1.937950 4 C s 101 -1.865574 4 C s 203 -1.496202 7 N dzz 225 1.492710 10 H s Vector 203 Occ=0.000000D+00 E= 5.724945D+00 MO Center= -5.0D-02, 3.4D-01, -8.1D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.871194 6 N s 184 -2.361593 7 N s 112 2.304474 4 C dxy 215 -2.270334 9 H s 72 -2.126545 3 N s 225 1.921663 10 H s 65 -1.737203 3 N px 152 -1.712475 6 N px 156 -1.515862 6 N px 98 -1.473341 4 C px Vector 204 Occ=0.000000D+00 E= 5.768640D+00 MO Center= -2.7D-01, -8.9D-01, 4.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.398984 7 N s 112 -2.068552 4 C dxy 68 1.682801 3 N s 25 -1.632222 1 C dxy 83 1.329606 3 N dxy 12 -1.286958 1 C py 94 1.250009 4 C px 8 1.231492 1 C py 205 -1.182459 8 H s 66 1.136305 3 N py Vector 205 Occ=0.000000D+00 E= 5.798035D+00 MO Center= 2.9D-01, 1.9D-01, 2.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 -1.627764 4 C dyy 97 1.546862 4 C s 12 1.227202 1 C py 82 1.217495 3 N dxx 215 -1.039818 9 H s 226 -1.013244 10 H s 170 0.964994 6 N dxy 153 -0.943706 6 N py 126 0.905666 5 O s 160 0.840681 6 N px Vector 206 Occ=0.000000D+00 E= 5.956520D+00 MO Center= -7.2D-02, -7.4D-01, 4.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.513118 6 N s 27 -2.072207 1 C dyy 7 1.747102 1 C px 11 1.504456 1 C px 68 1.478638 3 N s 170 1.348058 6 N dxy 181 1.348019 7 N px 69 1.338492 3 N px 112 1.314832 4 C dxy 188 -1.284873 7 N s Vector 207 Occ=0.000000D+00 E= 5.994638D+00 MO Center= -9.3D-02, 3.1D-01, 1.9D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.697916 3 N s 215 -3.242774 9 H s 225 2.934281 10 H s 155 -2.335674 6 N s 82 2.088054 3 N dxx 170 -1.812698 6 N dxy 159 1.716172 6 N s 156 -1.685808 6 N px 184 -1.468455 7 N s 221 -1.464475 9 H px Vector 208 Occ=0.000000D+00 E= 6.305167D+00 MO Center= -5.6D-01, -1.3D+00, 2.3D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -1.973455 2 O py 25 1.934969 1 C dxy 8 -1.533493 1 C py 155 -1.414813 6 N s 27 1.365895 1 C dyy 93 1.229480 4 C s 7 -1.132254 1 C px 114 1.133518 4 C dyy 54 -1.110030 2 O dxy 33 1.101203 2 O py Vector 209 Occ=0.000000D+00 E= 6.561683D+00 MO Center= -3.2D-01, 1.5D+00, -1.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.139789 4 C dyy 95 2.767325 4 C py 124 2.281765 5 O py 93 1.831688 4 C s 25 -1.657162 1 C dxy 143 -1.608861 5 O dyy 112 -1.440772 4 C dxy 126 -1.353680 5 O s 155 -1.312941 6 N s 128 1.297440 5 O py Vector 210 Occ=0.000000D+00 E= 6.846952D+00 MO Center= -3.6D-01, 2.4D+00, -1.3D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.888507 5 O dxz 142 -0.986193 5 O dxz 113 0.510533 4 C dxz 138 0.401770 5 O dyz 86 0.225546 3 N dyz 159 -0.218162 6 N s 144 -0.211692 5 O dyz 134 -0.178048 5 O dxx 139 0.176829 5 O dzz 173 -0.166304 6 N dyz Vector 211 Occ=0.000000D+00 E= 6.901908D+00 MO Center= -3.9D-01, 2.1D+00, -1.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.062030 4 C dyy 134 -0.913693 5 O dxx 139 0.880248 5 O dzz 126 -0.776298 5 O s 112 -0.691611 4 C dxy 95 0.687742 4 C py 99 0.604237 4 C py 145 -0.597554 5 O dzz 111 -0.583196 4 C dxx 188 -0.530004 7 N s Vector 212 Occ=0.000000D+00 E= 6.912770D+00 MO Center= -8.2D-01, -1.9D+00, -3.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.183107 1 C dxy 11 -0.944155 1 C px 52 0.891460 2 O dzz 184 0.812666 7 N s 47 -0.762740 2 O dxx 48 0.747760 2 O dxy 39 -0.714555 2 O s 54 -0.693709 2 O dxy 58 -0.608829 2 O dzz 68 -0.599147 3 N s Vector 213 Occ=0.000000D+00 E= 6.973209D+00 MO Center= -8.4D-01, -2.0D+00, -3.8D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.456513 2 O dyz 49 1.213961 2 O dxz 57 -1.020524 2 O dyz 55 -0.866135 2 O dxz 68 -0.835325 3 N s 28 -0.631405 1 C dyz 25 0.605090 1 C dxy 48 -0.542744 2 O dxy 39 -0.538921 2 O s 114 -0.525876 4 C dyy Vector 214 Occ=0.000000D+00 E= 7.095269D+00 MO Center= -3.8D-01, 2.3D+00, -1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.930821 5 O dyz 144 -1.441036 5 O dyz 115 -1.107938 4 C dyz 184 0.685680 7 N s 114 0.600501 4 C dyy 129 0.532731 5 O pz 136 -0.408193 5 O dxz 155 -0.378890 6 N s 84 -0.332121 3 N dxz 215 0.323262 9 H s Vector 215 Occ=0.000000D+00 E= 7.133725D+00 MO Center= -8.4D-01, -2.0D+00, -3.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.297456 2 O s 27 -1.647569 1 C dyy 40 1.553519 2 O px 205 -1.467240 8 H s 49 -1.371123 2 O dxz 55 1.049256 2 O dxz 25 0.915856 1 C dxy 184 0.914134 7 N s 6 -0.856767 1 C s 42 0.716541 2 O pz Vector 216 Occ=0.000000D+00 E= 7.291274D+00 MO Center= -6.8D-01, -5.9D-01, -6.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.716332 2 O s 126 2.763874 5 O s 41 1.671833 2 O py 159 -1.593232 6 N s 24 -1.441566 1 C dxx 128 -1.359234 5 O py 6 -1.312245 1 C s 114 -1.311852 4 C dyy 111 -1.116746 4 C dxx 12 1.100258 1 C py Vector 217 Occ=0.000000D+00 E= 7.297881D+00 MO Center= -3.6D-01, 2.4D+00, -1.3D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.563335 4 C dxy 135 -1.827644 5 O dxy 141 1.711746 5 O dxy 127 -0.971567 5 O px 184 -0.813545 7 N s 159 0.685148 6 N s 151 0.593402 6 N s 64 -0.584563 3 N s 39 -0.555018 2 O s 111 -0.555983 4 C dxx Vector 218 Occ=0.000000D+00 E= 7.361351D+00 MO Center= -5.3D-01, 7.0D-01, -8.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.057109 5 O s 39 -5.431883 2 O s 12 -2.844267 1 C py 114 -2.808257 4 C dyy 99 -2.680511 4 C py 128 -2.674999 5 O py 184 2.043462 7 N s 93 -1.577011 4 C s 159 -1.550981 6 N s 101 1.536636 4 C s Vector 219 Occ=0.000000D+00 E= 7.429053D+00 MO Center= -8.5D-01, -2.0D+00, -2.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.160578 7 N s 41 1.966118 2 O py 205 1.852483 8 H s 101 -1.802169 4 C s 54 1.762539 2 O dxy 14 1.625349 1 C s 48 -1.603646 2 O dxy 159 1.550450 6 N s 27 -1.407301 1 C dyy 11 1.359870 1 C px Vector 220 Occ=0.000000D+00 E= 8.789186D+00 MO Center= -2.5D-01, -7.7D-01, 4.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.073168 1 C s 6 5.503420 1 C s 97 3.735648 4 C s 18 -3.051031 1 C dxx 23 -3.050208 1 C dzz 21 -3.019022 1 C dyy 24 -2.939223 1 C dxx 27 -2.915163 1 C dyy 29 -2.866617 1 C dzz 93 1.897683 4 C s Vector 221 Occ=0.000000D+00 E= 8.860597D+00 MO Center= -1.3D-01, 1.1D+00, -7.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.663673 4 C s 93 5.480984 4 C s 159 -3.537043 6 N s 114 -3.135696 4 C dyy 108 -3.027100 4 C dyy 188 3.040827 7 N s 110 -2.998033 4 C dzz 105 -2.967629 4 C dxx 116 -2.777049 4 C dzz 111 -2.740792 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.272781D+01 MO Center= 1.0D+00, -2.1D-01, 1.3D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.052613 7 N s 155 -5.817552 6 N s 188 -5.008253 7 N s 180 4.950051 7 N s 159 4.465677 6 N s 151 -3.881772 6 N s 14 2.720848 1 C s 197 -2.506444 7 N dzz 192 -2.492464 7 N dxx 101 -2.451086 4 C s Vector 223 Occ=0.000000D+00 E= 1.280685D+01 MO Center= -9.8D-01, 1.7D-01, -7.3D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.437251 3 N s 64 6.519403 3 N s 81 -3.279026 3 N dzz 79 -3.238881 3 N dyy 76 -3.212951 3 N dxx 82 -2.986476 3 N dxx 85 -2.907210 3 N dyy 87 -2.791711 3 N dzz 72 -1.964841 3 N s 60 -1.888763 3 N s Vector 224 Occ=0.000000D+00 E= 1.287810D+01 MO Center= 1.0D+00, 3.9D-02, 1.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.257150 6 N s 155 5.102235 6 N s 180 4.634445 7 N s 184 4.079855 7 N s 166 -2.550252 6 N dyy 168 -2.503524 6 N dzz 163 -2.462743 6 N dxx 172 -2.151717 6 N dyy 195 -2.149820 7 N dyy 169 -2.092330 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.767860D+01 MO Center= -7.8D-01, -1.3D+00, -5.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 6.961138 2 O s 39 5.944119 2 O s 122 3.311931 5 O s 47 -3.025219 2 O dxx 50 -3.013139 2 O dyy 52 -3.022841 2 O dzz 126 2.615968 5 O s 56 -2.554115 2 O dyy 53 -2.530697 2 O dxx 58 -2.536883 2 O dzz Vector 226 Occ=0.000000D+00 E= 1.774999D+01 MO Center= -4.5D-01, 1.6D+00, -1.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.309260 5 O s 122 6.789691 5 O s 39 -3.548843 2 O s 35 -3.148412 2 O s 137 -3.029262 5 O dyy 134 -3.010893 5 O dxx 139 -3.017466 5 O dzz 140 -2.649503 5 O dxx 145 -2.636182 5 O dzz 143 -2.518260 5 O dyy Vector 227 Occ=0.000000D+00 E= 3.574253D+01 MO Center= -1.1D-01, 1.2D+00, -8.5D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.150228 4 C s 93 5.172376 4 C s 89 -4.530304 4 C s 159 -3.858264 6 N s 111 -3.325969 4 C dxx 116 -3.322516 4 C dzz 114 -3.231928 4 C dyy 188 3.034172 7 N s 110 -2.854106 4 C dzz 105 -2.760850 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.583895D+01 MO Center= -2.5D-01, -9.2D-01, 5.2D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.711804 1 C s 6 5.266664 1 C s 2 -4.543312 1 C s 29 -3.346002 1 C dzz 27 -3.269791 1 C dyy 97 3.241485 4 C s 24 -3.166175 1 C dxx 188 -2.886914 7 N s 23 -2.865367 1 C dzz 18 -2.744383 1 C dxx Vector 229 Occ=0.000000D+00 E= 5.021620D+01 MO Center= 6.9D-01, -3.0D-01, 1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.856771 7 N s 180 4.134706 7 N s 176 -3.438469 7 N s 188 -3.391655 7 N s 68 3.247833 3 N s 155 3.086890 6 N s 151 2.700037 6 N s 147 -2.154890 6 N s 201 -2.130773 7 N dyy 203 -2.079766 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.112817D+01 MO Center= 6.0D-01, -4.2D-02, 8.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.894324 7 N s 155 -6.232321 6 N s 188 -5.253218 7 N s 159 4.508302 6 N s 68 -4.452083 3 N s 180 3.040381 7 N s 176 -2.830668 7 N s 147 2.801122 6 N s 151 -2.733331 6 N s 101 -2.647421 4 C s Vector 231 Occ=0.000000D+00 E= 5.128320D+01 MO Center= -2.1D-01, 3.4D-01, 5.3D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.286716 3 N s 155 -5.353893 6 N s 159 4.207834 6 N s 64 3.884636 3 N s 60 -3.565460 3 N s 151 -2.975225 6 N s 147 2.778939 6 N s 72 -2.679273 3 N s 82 -2.648797 3 N dxx 85 -2.481422 3 N dyy Vector 232 Occ=0.000000D+00 E= 6.701888D+01 MO Center= -4.4D-01, 1.7D+00, -1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.669219 5 O s 122 4.684553 5 O s 118 -3.971891 5 O s 117 2.487333 5 O s 140 -2.335209 5 O dxx 145 -2.329091 5 O dzz 143 -2.271981 5 O dyy 35 2.171783 2 O s 134 -2.138496 5 O dxx 137 -2.146025 5 O dyy Vector 233 Occ=0.000000D+00 E= 6.738685D+01 MO Center= -7.9D-01, -1.4D+00, -5.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.552141 2 O s 35 4.736981 2 O s 31 -4.005948 2 O s 126 -3.791727 5 O s 184 -2.844446 7 N s 30 2.494792 2 O s 43 -2.466974 2 O s 56 -2.394571 2 O dyy 53 -2.378751 2 O dxx 58 -2.380445 2 O dzz center of mass -------------- x = -0.17170021 y = 0.11069404 z = -0.00309607 moments of inertia (a.u.) ------------------ 801.587338879393 -60.128460879092 -23.292907246244 -60.128460879092 242.394794917101 28.245655826537 -23.292907246244 28.245655826537 1034.680247828127 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.119933 4.465884 4.465884 -9.051701 1 0 1 0 -1.377030 -2.768152 -2.768152 4.159274 1 0 0 1 0.206704 0.049855 0.049855 0.106994 2 2 0 0 -25.601203 -80.097580 -80.097580 134.593957 2 1 1 0 3.272588 -15.399170 -15.399170 34.070927 2 1 0 1 0.198645 -6.267739 -6.267739 12.734123 2 0 2 0 -33.408900 -224.348896 -224.348896 415.288892 2 0 1 1 -1.701256 7.406911 7.406911 -16.515078 2 0 0 2 -29.607318 -16.268322 -16.268322 2.929326 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 15.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.493066 -1.886761 0.103054 -0.000687 -0.031216 0.011925 2 O -1.626154 -4.086632 -0.057051 0.021296 0.006451 0.004458 3 N -1.885768 0.311703 -0.147510 -0.002575 0.006594 0.003003 4 C -0.208098 2.358156 -0.169768 -0.000946 -0.008202 -0.015708 5 O -0.681910 4.606490 -0.242171 -0.003011 0.016133 0.006630 6 N 2.062175 1.150313 0.228219 0.004146 -0.004320 0.004839 7 N 1.875793 -1.453257 0.257513 -0.008364 0.002469 -0.006496 8 H -0.777123 -5.321127 0.921613 -0.010921 0.010714 -0.006606 9 H -3.732907 0.440000 -0.575952 -0.000426 0.000118 -0.001871 10 H 3.764426 1.991859 0.187835 0.001488 0.001261 -0.000174 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 14.59 | ---------------------------------------- | WALL | 0.01 | 14.61 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 11 -392.70452766 -6.6D-04 0.01984 0.00525 0.05630 0.17327 1246.1 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.31221 -0.01984 2 Stretch 1 3 1.38354 0.01050 3 Stretch 1 7 1.27698 -0.00489 4 Stretch 2 8 0.94701 -0.01618 5 Stretch 3 4 1.40038 0.00130 6 Stretch 3 9 1.00571 0.00084 7 Stretch 4 5 1.21650 0.01619 8 Stretch 4 6 1.37702 0.00546 9 Stretch 6 7 1.38136 0.00241 10 Stretch 6 10 1.00509 0.00189 11 Bend 1 2 8 111.09273 0.00175 12 Bend 1 3 4 108.26228 -0.00022 13 Bend 1 3 9 126.59052 0.00035 14 Bend 1 7 6 104.39137 0.00422 15 Bend 2 1 3 119.76108 0.00050 16 Bend 2 1 7 127.73864 0.00116 17 Bend 3 1 7 112.20887 -0.00181 18 Bend 3 4 5 128.75000 0.00182 19 Bend 3 4 6 101.12001 -0.00275 20 Bend 4 3 9 124.19823 -0.00015 21 Bend 4 6 7 113.72661 0.00046 22 Bend 4 6 10 124.96004 -0.00062 23 Bend 5 4 6 129.68725 0.00067 24 Bend 7 6 10 120.40728 0.00012 25 Torsion 1 3 4 5 -176.29506 0.00196 26 Torsion 1 3 4 6 -3.43095 -0.00021 27 Torsion 1 7 6 4 -5.37669 -0.00130 28 Torsion 1 7 6 10 -175.01014 -0.00101 29 Torsion 2 1 3 4 -173.85422 0.00108 30 Torsion 2 1 3 9 -4.70048 0.00092 31 Torsion 2 1 7 6 176.54807 -0.00067 32 Torsion 3 1 2 8 -150.73180 0.00063 33 Torsion 3 1 7 6 2.83897 0.00093 34 Torsion 3 4 6 7 5.42878 0.00077 35 Torsion 3 4 6 10 174.51312 0.00055 36 Torsion 4 3 1 7 0.41696 -0.00032 37 Torsion 5 4 3 9 14.23041 0.00204 38 Torsion 5 4 6 7 178.19648 -0.00132 39 Torsion 5 4 6 10 -12.71918 -0.00153 40 Torsion 6 4 3 9 -172.90548 -0.00013 41 Torsion 7 1 2 8 35.97917 0.00246 42 Torsion 7 1 3 9 169.57070 -0.00047 Restricting large step in mode 1 eval= 4.7D-06 step= 1.5D+01 new= 3.0D-01 Restricting large step in mode 2 eval= 2.7D-03 step=-5.5D-01 new=-3.0D-01 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 1247.4 Time prior to 1st pass: 1247.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7016780557 -6.95D+02 1.01D-03 2.14D-02 1254.7 d= 0,ls=0.0,diis 2 -392.7047717193 -3.09D-03 1.40D-04 5.27D-04 1262.1 d= 0,ls=0.0,diis 3 -392.7048928327 -1.21D-04 3.66D-05 1.52D-04 1269.4 d= 0,ls=0.0,diis 4 -392.7049058011 -1.30D-05 1.91D-05 3.84D-05 1276.7 d= 0,ls=0.0,diis 5 -392.7049102834 -4.48D-06 4.65D-06 1.92D-06 1283.6 d= 0,ls=0.0,diis 6 -392.7049105250 -2.42D-07 1.92D-06 1.88D-07 1290.7 Total DFT energy = -392.704910525035 One electron energy = -1133.857981802678 Coulomb energy = 488.598557575996 Exchange-Corr. energy = -49.818066158483 Nuclear repulsion energy = 302.372579860130 Numeric. integr. density = 51.999992228644 Total iterative time = 43.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970335D+01 MO Center= -8.5D-01, -2.2D+00, -4.6D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553966 2 O s 31 0.464430 2 O s 39 0.025418 2 O s Vector 2 Occ=2.000000D+00 E=-1.960197D+01 MO Center= -3.6D-01, 2.4D+00, -9.7D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553968 5 O s 118 0.464558 5 O s 126 0.028258 5 O s Vector 3 Occ=2.000000D+00 E=-1.482526D+01 MO Center= 1.1D+00, 6.0D-01, 1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560332 6 N s 147 0.458896 6 N s 155 0.038903 6 N s Vector 4 Occ=2.000000D+00 E=-1.481975D+01 MO Center= -1.0D+00, 1.6D-01, -1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560317 3 N s 60 0.458915 3 N s 68 0.036988 3 N s Vector 5 Occ=2.000000D+00 E=-1.479342D+01 MO Center= 9.9D-01, -7.8D-01, 1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560343 7 N s 176 0.458854 7 N s 184 0.041279 7 N s 188 -0.028732 7 N s Vector 6 Occ=2.000000D+00 E=-1.069456D+01 MO Center= -2.7D-01, -1.0D+00, 8.5D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566470 1 C s 2 0.453248 1 C s 10 0.069159 1 C s 6 0.027849 1 C s Vector 7 Occ=2.000000D+00 E=-1.069204D+01 MO Center= -1.1D-01, 1.2D+00, -7.5D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566525 4 C s 89 0.453270 4 C s 97 0.067903 4 C s 93 0.026685 4 C s Vector 8 Occ=2.000000D+00 E=-1.268131D+00 MO Center= -5.0D-01, -1.6D+00, 3.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.432895 2 O s 39 0.269315 2 O s 6 0.206286 1 C s 31 -0.148318 2 O s 64 0.127204 3 N s 180 0.127542 7 N s 151 0.101455 6 N s 10 0.095207 1 C s 30 -0.095492 2 O s 2 -0.087565 1 C s Vector 9 Occ=2.000000D+00 E=-1.208067D+00 MO Center= 6.1D-03, 2.4D-01, 2.8D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.253804 6 N s 35 0.230735 2 O s 93 -0.212187 4 C s 122 -0.207109 5 O s 64 -0.181679 3 N s 39 0.171292 2 O s 180 -0.161491 7 N s 126 -0.155916 5 O s 97 -0.093533 4 C s 89 0.089013 4 C s Vector 10 Occ=2.000000D+00 E=-1.141750D+00 MO Center= -4.4D-02, 1.3D+00, -4.1D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.408275 5 O s 126 0.274518 5 O s 180 -0.197938 7 N s 151 -0.152011 6 N s 118 -0.140561 5 O s 93 0.127969 4 C s 95 0.112103 4 C py 35 0.104208 2 O s 91 0.094292 4 C py 117 -0.090778 5 O s Vector 11 Occ=2.000000D+00 E=-1.043890D+00 MO Center= -3.6D-01, 1.3D-01, -5.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.425583 3 N s 151 -0.229109 6 N s 68 0.183906 3 N s 180 -0.166517 7 N s 60 -0.145532 3 N s 155 -0.121762 6 N s 184 -0.094714 7 N s 59 -0.093742 3 N s 122 -0.080345 5 O s 147 0.080731 6 N s Vector 12 Occ=2.000000D+00 E=-9.401801D-01 MO Center= 5.4D-01, -6.2D-03, 5.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.303165 6 N s 180 -0.294117 7 N s 6 -0.217741 1 C s 155 0.144845 6 N s 122 -0.141385 5 O s 93 0.134460 4 C s 184 -0.123011 7 N s 35 0.110072 2 O s 147 -0.102011 6 N s 181 0.100274 7 N px Vector 13 Occ=2.000000D+00 E=-7.750225D-01 MO Center= -2.6D-01, -6.5D-01, 1.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.200579 2 O py 93 -0.186468 4 C s 6 0.162739 1 C s 66 -0.151460 3 N py 33 0.135386 2 O py 7 -0.131208 1 C px 41 0.127786 2 O py 152 0.122522 6 N px 205 -0.115298 8 H s 151 0.112345 6 N s Vector 14 Occ=2.000000D+00 E=-7.563701D-01 MO Center= -1.9D-01, -7.3D-02, -2.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.216102 1 C s 93 0.187023 4 C s 65 0.162867 3 N px 180 -0.161983 7 N s 152 -0.147471 6 N px 215 -0.147868 9 H s 64 -0.137712 3 N s 37 0.123690 2 O py 68 -0.123655 3 N s 153 0.113918 6 N py Vector 15 Occ=2.000000D+00 E=-6.664474D-01 MO Center= -4.2D-01, -4.3D-01, -2.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.208083 1 C py 66 -0.187163 3 N py 93 -0.159947 4 C s 4 0.135351 1 C py 182 0.128133 7 N py 37 -0.125381 2 O py 62 -0.123057 3 N py 126 0.123621 5 O s 122 0.121103 5 O s 65 0.119453 3 N px Vector 16 Occ=2.000000D+00 E=-6.413833D-01 MO Center= 4.3D-02, -5.9D-01, 4.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.185185 6 N py 37 -0.142301 2 O py 38 0.141511 2 O pz 6 0.128638 1 C s 205 0.128613 8 H s 39 -0.127625 2 O s 182 -0.126556 7 N py 149 0.121737 6 N py 66 -0.114836 3 N py 181 -0.111788 7 N px Vector 17 Occ=2.000000D+00 E=-5.964909D-01 MO Center= -2.0D-01, 4.0D-02, -3.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.173448 4 C px 152 -0.157135 6 N px 65 -0.150731 3 N px 215 0.137877 9 H s 67 -0.120658 3 N pz 9 -0.119082 1 C pz 90 0.114888 4 C px 38 -0.112348 2 O pz 148 -0.104425 6 N px 61 -0.100184 3 N px Vector 18 Occ=2.000000D+00 E=-5.930230D-01 MO Center= 1.1D-01, 7.2D-02, -1.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.186614 6 N px 65 0.162864 3 N px 225 0.154183 10 H s 9 -0.128782 1 C pz 148 0.125191 6 N px 96 -0.112974 4 C pz 61 0.107873 3 N px 183 -0.103973 7 N pz 69 0.101411 3 N px 224 0.099598 10 H s Vector 19 Occ=2.000000D+00 E=-5.353326D-01 MO Center= -4.1D-01, -3.9D-01, -8.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -0.191491 2 O s 36 0.189260 2 O px 38 0.187576 2 O pz 40 0.142367 2 O px 42 0.142440 2 O pz 124 0.140932 5 O py 126 0.134146 5 O s 32 0.129609 2 O px 35 -0.129882 2 O s 34 0.127149 2 O pz Vector 20 Occ=2.000000D+00 E=-5.245106D-01 MO Center= -3.2D-01, 1.4D+00, -5.3D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.269249 5 O s 124 0.262482 5 O py 122 0.204128 5 O s 120 0.185503 5 O py 95 -0.172797 4 C py 93 -0.168455 4 C s 128 0.166177 5 O py 38 -0.152061 2 O pz 42 -0.126541 2 O pz 91 -0.113415 4 C py Vector 21 Occ=2.000000D+00 E=-4.873725D-01 MO Center= -5.2D-01, -9.0D-01, -1.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.309480 2 O px 40 0.264303 2 O px 32 0.208975 2 O px 39 -0.125331 2 O s 42 -0.107494 2 O pz 124 -0.108008 5 O py 9 -0.104953 1 C pz 38 -0.105044 2 O pz 125 0.099033 5 O pz 96 0.098224 4 C pz Vector 22 Occ=2.000000D+00 E=-4.302776D-01 MO Center= 2.5D-01, 3.7D-01, -1.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.224051 5 O pz 183 -0.203721 7 N pz 129 0.191579 5 O pz 187 -0.165931 7 N pz 154 -0.161979 6 N pz 121 0.150118 5 O pz 96 0.137311 4 C pz 158 -0.137346 6 N pz 179 -0.131428 7 N pz 38 0.125890 2 O pz Vector 23 Occ=2.000000D+00 E=-4.232366D-01 MO Center= 7.3D-01, -2.1D-01, 1.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.244402 7 N px 180 0.231676 7 N s 184 0.213608 7 N s 185 0.202049 7 N px 177 0.171957 7 N px 182 -0.160490 7 N py 123 0.144346 5 O px 6 -0.135983 1 C s 186 -0.135907 7 N py 127 0.123130 5 O px Vector 24 Occ=2.000000D+00 E=-3.942315D-01 MO Center= -4.6D-01, 1.3D-01, -4.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.320523 3 N pz 71 0.292000 3 N pz 63 0.206519 3 N pz 154 -0.188761 6 N pz 158 -0.171999 6 N pz 38 -0.138871 2 O pz 42 -0.129492 2 O pz 125 -0.128296 5 O pz 150 -0.121160 6 N pz 129 -0.110657 5 O pz Vector 25 Occ=2.000000D+00 E=-3.538931D-01 MO Center= -1.3D-01, 1.6D+00, -5.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.362855 5 O px 127 0.330363 5 O px 119 0.246340 5 O px 159 -0.175238 6 N s 184 -0.156522 7 N s 112 0.142213 4 C dxy 66 0.128504 3 N py 182 0.106434 7 N py 153 -0.091846 6 N py 152 0.091101 6 N px Vector 26 Occ=2.000000D+00 E=-2.922583D-01 MO Center= 3.0D-01, 3.4D-01, 3.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.245070 6 N pz 154 0.235930 6 N pz 183 -0.223551 7 N pz 125 -0.222371 5 O pz 187 -0.218995 7 N pz 129 -0.206591 5 O pz 9 -0.168684 1 C pz 13 -0.160937 1 C pz 150 0.154132 6 N pz 121 -0.149433 5 O pz Vector 27 Occ=0.000000D+00 E=-1.372216D-02 MO Center= -8.5D-01, -2.4D+00, 7.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 -1.714995 8 H s 101 1.580853 4 C s 188 1.485025 7 N s 16 -1.365187 1 C py 14 -1.199394 1 C s 72 1.085756 3 N s 217 -0.901980 9 H s 103 -0.534314 4 C py 73 -0.377542 3 N px 227 -0.348980 10 H s Vector 28 Occ=0.000000D+00 E= 6.179229D-03 MO Center= 1.7D-01, -1.8D-01, 3.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -1.487275 10 H s 207 1.464330 8 H s 217 -1.382299 9 H s 188 1.034791 7 N s 16 0.889864 1 C py 160 0.686391 6 N px 73 -0.537982 3 N px 161 0.538013 6 N py 226 -0.513736 10 H s 72 0.436177 3 N s Vector 29 Occ=0.000000D+00 E= 1.171603D-02 MO Center= 2.3D-01, 4.6D-01, -8.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.167084 9 H s 227 -2.155508 10 H s 188 1.877098 7 N s 14 -1.506692 1 C s 73 1.504339 3 N px 160 1.496495 6 N px 101 1.249771 4 C s 159 -1.212521 6 N s 16 -0.791696 1 C py 216 0.756888 9 H s Vector 30 Occ=0.000000D+00 E= 4.086897D-02 MO Center= -2.7D-01, -6.1D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.193849 1 C py 14 1.754692 1 C s 17 1.411561 1 C pz 72 -1.275763 3 N s 101 -0.970358 4 C s 97 0.925341 4 C s 103 0.866715 4 C py 104 0.848694 4 C pz 160 0.835548 6 N px 43 0.717114 2 O s Vector 31 Occ=0.000000D+00 E= 4.983737D-02 MO Center= -3.4D-04, -2.3D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.997426 1 C s 101 4.893779 4 C s 72 -3.147503 3 N s 188 -3.030799 7 N s 10 1.839808 1 C s 97 1.663551 4 C s 159 -1.535156 6 N s 217 -1.507314 9 H s 227 -1.441321 10 H s 73 -1.354857 3 N px Vector 32 Occ=0.000000D+00 E= 5.932222D-02 MO Center= -9.5D-01, 6.2D-01, -2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 2.817842 4 C py 15 2.714875 1 C px 16 2.151810 1 C py 101 -2.053344 4 C s 130 -1.972663 5 O s 188 -1.890018 7 N s 159 1.831104 6 N s 72 1.819517 3 N s 43 1.273690 2 O s 207 1.221146 8 H s Vector 33 Occ=0.000000D+00 E= 6.167098D-02 MO Center= 4.1D-01, -2.3D-01, -1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.912726 7 N s 15 -3.991643 1 C px 72 -2.413264 3 N s 159 -2.175744 6 N s 16 2.145858 1 C py 101 1.873642 4 C s 217 -1.725602 9 H s 130 -1.591230 5 O s 102 1.579599 4 C px 103 1.277233 4 C py Vector 34 Occ=0.000000D+00 E= 6.536107D-02 MO Center= -1.3D-01, -5.7D-01, 7.0D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.095952 1 C s 72 -2.364555 3 N s 101 1.671188 4 C s 103 -1.675688 4 C py 43 -1.495493 2 O s 207 -1.487548 8 H s 10 1.175154 1 C s 130 1.004211 5 O s 159 -0.942852 6 N s 188 -0.942040 7 N s Vector 35 Occ=0.000000D+00 E= 7.994777D-02 MO Center= -2.8D-01, 2.8D-01, 3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -3.995067 4 C s 14 3.798276 1 C s 16 3.288453 1 C py 72 -1.994094 3 N s 104 -1.662650 4 C pz 159 1.527140 6 N s 188 -1.521578 7 N s 17 1.474869 1 C pz 103 1.125435 4 C py 190 -0.807287 7 N py Vector 36 Occ=0.000000D+00 E= 8.640928D-02 MO Center= -1.5D-01, 8.3D-01, -6.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.639604 1 C py 72 -2.217165 3 N s 43 1.783779 2 O s 104 -1.726345 4 C pz 207 1.517539 8 H s 130 1.385132 5 O s 14 -1.298001 1 C s 103 -1.184560 4 C py 101 -1.072607 4 C s 188 0.924680 7 N s Vector 37 Occ=0.000000D+00 E= 9.944617D-02 MO Center= -1.5D-01, -2.6D-01, 3.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.692371 7 N s 14 6.427980 1 C s 101 -6.191566 4 C s 72 5.948349 3 N s 159 4.819049 6 N s 103 3.935603 4 C py 207 -3.105752 8 H s 102 2.948149 4 C px 16 -2.729787 1 C py 161 -2.402945 6 N py Vector 38 Occ=0.000000D+00 E= 1.087649D-01 MO Center= -1.9D-01, 9.2D-01, 1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.028774 6 N s 14 7.637513 1 C s 101 -6.818681 4 C s 102 -6.763251 4 C px 72 -3.853951 3 N s 217 -3.252814 9 H s 227 3.101642 10 H s 15 -2.571912 1 C px 103 2.485861 4 C py 43 -2.041402 2 O s Vector 39 Occ=0.000000D+00 E= 1.199026D-01 MO Center= 1.3D-01, -8.2D-01, 1.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.624737 4 C s 14 -17.023199 1 C s 188 14.119559 7 N s 159 -11.137206 6 N s 16 -10.928236 1 C py 103 -7.788531 4 C py 190 3.600667 7 N py 161 3.421361 6 N py 207 -3.299297 8 H s 43 -2.862878 2 O s Vector 40 Occ=0.000000D+00 E= 1.346364D-01 MO Center= 5.6D-02, -2.1D-02, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.386648 4 C s 14 -4.825903 1 C s 16 -3.357108 1 C py 103 -2.115018 4 C py 73 -1.915474 3 N px 160 -1.196842 6 N px 159 -1.033240 6 N s 75 0.924489 3 N pz 10 0.919490 1 C s 162 -0.885407 6 N pz Vector 41 Occ=0.000000D+00 E= 1.396855D-01 MO Center= -2.6D+00, 2.0D-01, -4.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.301558 6 N s 14 7.865691 1 C s 73 -6.359003 3 N px 16 6.046205 1 C py 101 -5.809529 4 C s 188 -5.103117 7 N s 217 -4.817419 9 H s 72 -3.921844 3 N s 10 3.179447 1 C s 160 -2.993826 6 N px Vector 42 Occ=0.000000D+00 E= 1.449257D-01 MO Center= 1.2D+00, 6.0D-01, 3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.098384 1 C s 101 -8.346719 4 C s 188 5.411976 7 N s 161 4.931626 6 N py 159 -4.854283 6 N s 160 3.674026 6 N px 190 2.868016 7 N py 103 2.709893 4 C py 227 -2.593546 10 H s 74 2.321559 3 N py Vector 43 Occ=0.000000D+00 E= 1.532302D-01 MO Center= 1.7D+00, 4.4D-01, 2.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.273032 4 C s 188 -7.037327 7 N s 159 5.669338 6 N s 160 3.904016 6 N px 190 -3.509704 7 N py 227 -3.322988 10 H s 14 -2.989485 1 C s 161 -2.584742 6 N py 73 2.570843 3 N px 10 2.079200 1 C s Vector 44 Occ=0.000000D+00 E= 1.658780D-01 MO Center= -1.7D-01, -9.2D-01, -4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.993757 4 C s 16 -9.410050 1 C py 159 -7.281412 6 N s 188 5.611196 7 N s 14 -5.108856 1 C s 103 -4.130831 4 C py 190 3.873206 7 N py 10 3.564997 1 C s 207 -3.014944 8 H s 160 -2.560087 6 N px Vector 45 Occ=0.000000D+00 E= 1.874028D-01 MO Center= 2.1D-01, -7.8D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.460251 4 C s 14 -3.542334 1 C s 188 -2.718428 7 N s 10 -2.251962 1 C s 190 -2.185427 7 N py 103 -2.153867 4 C py 102 -2.067025 4 C px 74 -1.997615 3 N py 159 1.668024 6 N s 16 -1.179501 1 C py Vector 46 Occ=0.000000D+00 E= 1.898056D-01 MO Center= 5.7D-01, -4.6D-01, -1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.641447 4 C s 159 -3.212569 6 N s 10 -3.147513 1 C s 189 -2.841685 7 N px 188 2.775697 7 N s 15 2.497303 1 C px 160 2.346696 6 N px 101 2.127737 4 C s 206 -2.032522 8 H s 43 1.886572 2 O s Vector 47 Occ=0.000000D+00 E= 2.035308D-01 MO Center= 5.4D-01, -7.2D-01, 4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.976623 4 C s 72 -2.578025 3 N s 43 -2.532856 2 O s 191 2.267410 7 N pz 162 -2.162008 6 N pz 16 -1.482279 1 C py 97 1.356872 4 C s 189 -1.354706 7 N px 46 -1.255441 2 O pz 188 1.253954 7 N s Vector 48 Occ=0.000000D+00 E= 2.090128D-01 MO Center= -3.6D-01, -1.0D-01, 8.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.229907 4 C s 72 -10.893415 3 N s 159 -7.346165 6 N s 97 4.445855 4 C s 16 -3.687896 1 C py 103 -3.438833 4 C py 10 3.022223 1 C s 43 -2.121760 2 O s 207 -1.853070 8 H s 190 1.748842 7 N py Vector 49 Occ=0.000000D+00 E= 2.227561D-01 MO Center= -2.0D-01, -4.6D-01, -5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.604380 1 C s 16 5.227288 1 C py 72 -4.042859 3 N s 188 -3.311374 7 N s 97 2.659245 4 C s 10 2.515856 1 C s 159 -2.261137 6 N s 17 -2.244281 1 C pz 206 2.249102 8 H s 75 1.982690 3 N pz Vector 50 Occ=0.000000D+00 E= 2.307390D-01 MO Center= -3.3D-01, -2.3D-01, -2.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 5.593726 3 N py 14 5.502457 1 C s 16 5.016315 1 C py 101 -3.978205 4 C s 15 -3.893881 1 C px 190 -3.675050 7 N py 160 3.179518 6 N px 102 2.748726 4 C px 103 1.915202 4 C py 72 -1.715772 3 N s Vector 51 Occ=0.000000D+00 E= 2.405543D-01 MO Center= -2.4D-01, -5.3D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.031321 6 N s 72 -5.521277 3 N s 101 -3.536131 4 C s 226 -3.092273 10 H s 190 -2.862757 7 N py 16 2.312606 1 C py 102 -2.290741 4 C px 17 -1.932299 1 C pz 189 -1.856434 7 N px 206 1.822822 8 H s Vector 52 Occ=0.000000D+00 E= 2.485260D-01 MO Center= -2.0D-01, -1.1D+00, 1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.011048 1 C s 159 -7.294520 6 N s 188 6.772866 7 N s 161 6.266742 6 N py 16 6.066936 1 C py 10 4.895760 1 C s 101 -4.658423 4 C s 73 -3.648489 3 N px 15 3.596262 1 C px 97 2.969671 4 C s Vector 53 Occ=0.000000D+00 E= 2.597749D-01 MO Center= -3.4D-01, -6.2D-01, 4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.648631 6 N s 188 -10.249457 7 N s 101 -8.694962 4 C s 14 7.865796 1 C s 16 7.783949 1 C py 190 -7.438040 7 N py 72 -5.104117 3 N s 43 -4.022069 2 O s 161 -3.193594 6 N py 10 3.176245 1 C s Vector 54 Occ=0.000000D+00 E= 2.692636D-01 MO Center= 5.8D-02, 1.7D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 -4.778765 3 N px 14 4.568264 1 C s 216 -4.516443 9 H s 226 -3.974979 10 H s 10 3.074131 1 C s 74 2.794164 3 N py 160 2.798983 6 N px 97 2.643883 4 C s 188 -2.494022 7 N s 159 2.286323 6 N s Vector 55 Occ=0.000000D+00 E= 2.773235D-01 MO Center= -3.1D-01, -1.6D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.983471 6 N s 14 -6.282068 1 C s 101 5.988087 4 C s 72 4.989236 3 N s 206 -4.505244 8 H s 216 -4.165731 9 H s 73 -4.096570 3 N px 97 3.319115 4 C s 43 3.230909 2 O s 188 -3.011520 7 N s Vector 56 Occ=0.000000D+00 E= 2.875595D-01 MO Center= 9.3D-02, 5.0D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.349502 7 N s 159 -20.309319 6 N s 14 -10.009328 1 C s 101 9.155517 4 C s 190 7.281476 7 N py 161 6.852274 6 N py 10 -3.569818 1 C s 160 3.454775 6 N px 74 -3.125941 3 N py 184 -2.952338 7 N s Vector 57 Occ=0.000000D+00 E= 2.973063D-01 MO Center= -1.4D-01, -1.2D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.498395 3 N s 161 -6.456813 6 N py 188 -5.165638 7 N s 102 4.921759 4 C px 216 -4.872756 9 H s 43 -4.378731 2 O s 101 4.215566 4 C s 73 -3.778547 3 N px 14 -3.681203 1 C s 189 -3.270243 7 N px Vector 58 Occ=0.000000D+00 E= 3.057963D-01 MO Center= -1.9D-01, -2.5D-01, -8.2D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.042898 7 N s 72 6.932682 3 N s 101 -6.487920 4 C s 190 5.193705 7 N py 161 4.289052 6 N py 14 3.765152 1 C s 43 -3.646217 2 O s 97 -3.395635 4 C s 159 -3.190508 6 N s 16 -2.746010 1 C py Vector 59 Occ=0.000000D+00 E= 3.226154D-01 MO Center= -3.7D-01, 1.6D+00, 2.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.306855 7 N s 159 -4.776394 6 N s 104 -3.339774 4 C pz 43 -2.925884 2 O s 17 2.765988 1 C pz 133 2.467158 5 O pz 16 -2.273994 1 C py 190 2.255621 7 N py 206 2.136765 8 H s 46 -2.020180 2 O pz Vector 60 Occ=0.000000D+00 E= 3.330591D-01 MO Center= 1.5D-01, 3.1D-01, 7.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.037239 7 N s 72 -8.499789 3 N s 73 -7.967229 3 N px 160 -5.152944 6 N px 216 -4.464036 9 H s 14 -4.070220 1 C s 226 4.034525 10 H s 101 3.907844 4 C s 217 -3.067017 9 H s 190 2.970280 7 N py Vector 61 Occ=0.000000D+00 E= 3.400876D-01 MO Center= -2.9D-02, 1.2D+00, -5.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 30.540612 6 N s 188 -27.182046 7 N s 14 11.156410 1 C s 101 -10.991786 4 C s 190 -8.579708 7 N py 161 -7.217995 6 N py 103 5.749299 4 C py 97 -4.795719 4 C s 102 -3.817931 4 C px 226 -3.594566 10 H s Vector 62 Occ=0.000000D+00 E= 3.448442D-01 MO Center= -5.5D-03, 2.0D+00, -6.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 24.245595 6 N s 101 -23.883475 4 C s 14 22.663913 1 C s 188 -21.709923 7 N s 103 11.438177 4 C py 16 11.361818 1 C py 97 -6.073810 4 C s 161 -6.098918 6 N py 160 -5.922468 6 N px 190 -5.272685 7 N py Vector 63 Occ=0.000000D+00 E= 3.565308D-01 MO Center= 2.4D-01, 3.4D-01, -9.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 21.864741 6 N s 188 -20.164919 7 N s 101 -19.090041 4 C s 14 15.603616 1 C s 16 13.559792 1 C py 190 -9.598699 7 N py 103 7.390463 4 C py 130 7.039489 5 O s 161 -6.939033 6 N py 72 -5.394051 3 N s Vector 64 Occ=0.000000D+00 E= 3.733301D-01 MO Center= -2.1D-01, -9.1D-01, 1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.095139 2 O s 188 -11.389107 7 N s 160 -5.952847 6 N px 101 -5.890990 4 C s 159 5.765442 6 N s 97 -5.239337 4 C s 16 4.035858 1 C py 74 3.645055 3 N py 226 3.562280 10 H s 189 3.319110 7 N px Vector 65 Occ=0.000000D+00 E= 3.871982D-01 MO Center= -1.9D-01, -3.5D-02, 1.0D-03, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.839964 3 N s 160 7.810555 6 N px 10 -7.168146 1 C s 159 -7.134086 6 N s 73 6.419490 3 N px 101 -5.781338 4 C s 226 -4.776861 10 H s 16 3.670845 1 C py 184 3.627650 7 N s 102 3.114338 4 C px Vector 66 Occ=0.000000D+00 E= 3.996345D-01 MO Center= -5.3D-01, 1.3D+00, -7.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.116078 5 O s 74 -5.651230 3 N py 188 -4.735434 7 N s 43 -4.402755 2 O s 97 -4.388569 4 C s 132 -3.749478 5 O py 161 -3.139514 6 N py 72 2.212220 3 N s 73 2.145662 3 N px 15 2.017687 1 C px Vector 67 Occ=0.000000D+00 E= 4.707515D-01 MO Center= -4.2D-01, 8.1D-03, -1.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.089253 6 N s 216 -6.112061 9 H s 101 -4.933439 4 C s 73 -4.802717 3 N px 130 3.949713 5 O s 12 3.323523 1 C py 99 -2.982259 4 C py 43 2.910795 2 O s 69 -2.681675 3 N px 68 -2.598663 3 N s Vector 68 Occ=0.000000D+00 E= 5.004419D-01 MO Center= 7.3D-02, 3.1D-02, -7.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 14.648218 6 N s 188 -13.001791 7 N s 10 8.273492 1 C s 97 -7.735392 4 C s 101 -6.301621 4 C s 14 5.957208 1 C s 190 -5.227858 7 N py 161 -4.106434 6 N py 130 3.496693 5 O s 74 3.093399 3 N py Vector 69 Occ=0.000000D+00 E= 5.171367D-01 MO Center= -2.9D-01, -1.1D+00, 2.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.848882 6 N s 10 8.868664 1 C s 188 -8.498602 7 N s 97 -7.567009 4 C s 43 -3.897357 2 O s 101 -3.896858 4 C s 190 -3.644653 7 N py 14 3.597522 1 C s 130 3.338968 5 O s 226 -3.201856 10 H s Vector 70 Occ=0.000000D+00 E= 5.411285D-01 MO Center= -3.8D-02, 2.9D-02, -3.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.744941 4 C s 159 -9.001669 6 N s 101 7.277523 4 C s 10 6.860115 1 C s 72 -4.943224 3 N s 188 3.836610 7 N s 93 -3.155172 4 C s 190 2.468908 7 N py 99 -2.385914 4 C py 16 -2.348665 1 C py Vector 71 Occ=0.000000D+00 E= 5.438414D-01 MO Center= -2.5D-01, -7.8D-01, 2.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.349186 1 C s 97 7.547512 4 C s 188 -5.830908 7 N s 14 4.601880 1 C s 73 -4.054114 3 N px 11 3.981014 1 C px 184 -3.553026 7 N s 216 -2.961815 9 H s 74 -2.767492 3 N py 159 2.737632 6 N s Vector 72 Occ=0.000000D+00 E= 5.685250D-01 MO Center= -1.5D-01, -6.6D-01, 2.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 17.392906 1 C s 72 -8.535237 3 N s 97 6.935414 4 C s 14 6.849056 1 C s 188 -5.865312 7 N s 6 -4.807864 1 C s 68 -3.941982 3 N s 12 3.575919 1 C py 159 3.474894 6 N s 16 3.221020 1 C py Vector 73 Occ=0.000000D+00 E= 6.007058D-01 MO Center= 2.6D-01, -4.2D-01, 1.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.989718 3 N s 68 5.954675 3 N s 99 5.150545 4 C py 188 5.013587 7 N s 10 -4.584370 1 C s 14 -4.495948 1 C s 155 3.721710 6 N s 130 -3.526709 5 O s 12 -3.291485 1 C py 43 -3.145515 2 O s Vector 74 Occ=0.000000D+00 E= 6.130788D-01 MO Center= 1.0D-01, -3.4D-01, 1.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.327006 7 N s 97 9.980927 4 C s 159 -9.164164 6 N s 101 7.693044 4 C s 14 -6.972609 1 C s 10 -5.645027 1 C s 72 4.354722 3 N s 160 4.176403 6 N px 16 -4.094556 1 C py 190 4.000149 7 N py Vector 75 Occ=0.000000D+00 E= 6.332046D-01 MO Center= -2.2D-01, -4.8D-01, -4.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.950391 4 C s 72 -8.341289 3 N s 68 -5.486272 3 N s 99 -4.994938 4 C py 16 4.947109 1 C py 159 -4.190482 6 N s 188 3.989954 7 N s 10 -3.453108 1 C s 155 -3.160955 6 N s 43 3.033572 2 O s Vector 76 Occ=0.000000D+00 E= 6.494568D-01 MO Center= -1.5D-01, 7.7D-01, 2.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.944895 4 C s 10 -5.993727 1 C s 188 5.350094 7 N s 159 -4.961332 6 N s 99 -3.921385 4 C py 43 3.292126 2 O s 161 2.868775 6 N py 155 -2.650493 6 N s 160 2.567863 6 N px 100 2.235166 4 C pz Vector 77 Occ=0.000000D+00 E= 6.582195D-01 MO Center= -1.8D-01, 9.8D-01, -1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.517203 6 N s 97 -7.768905 4 C s 216 6.958897 9 H s 102 -5.689672 4 C px 72 -5.649243 3 N s 73 5.637513 3 N px 226 -5.092543 10 H s 98 -4.803844 4 C px 161 4.502302 6 N py 101 -4.252139 4 C s Vector 78 Occ=0.000000D+00 E= 6.654102D-01 MO Center= 2.5D-01, -1.0D-01, -5.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.904188 4 C s 11 -5.209628 1 C px 188 3.609249 7 N s 184 3.489853 7 N s 72 -3.462903 3 N s 43 -3.000022 2 O s 189 -2.836621 7 N px 39 -2.809724 2 O s 130 -2.664700 5 O s 216 2.630514 9 H s Vector 79 Occ=0.000000D+00 E= 6.940469D-01 MO Center= -5.8D-01, -1.0D+00, 2.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.394059 3 N s 14 -6.744868 1 C s 10 -6.148740 1 C s 184 -4.264543 7 N s 68 -3.478010 3 N s 159 3.196808 6 N s 6 2.717748 1 C s 73 2.700799 3 N px 155 -2.569208 6 N s 99 2.104749 4 C py Vector 80 Occ=0.000000D+00 E= 7.179740D-01 MO Center= -2.3D-01, 1.7D-01, 4.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.816366 4 C s 14 -4.481395 1 C s 97 4.028081 4 C s 72 -3.299632 3 N s 10 2.567247 1 C s 159 2.559546 6 N s 12 2.295059 1 C py 73 -2.160184 3 N px 130 -2.135198 5 O s 216 -1.943941 9 H s Vector 81 Occ=0.000000D+00 E= 7.221298D-01 MO Center= 5.2D-02, 6.0D-01, -9.9D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.905336 1 C py 43 4.645829 2 O s 130 4.383351 5 O s 99 -3.773812 4 C py 160 3.517251 6 N px 97 -3.391813 4 C s 226 -3.314976 10 H s 72 -3.113554 3 N s 16 3.090480 1 C py 10 -2.871864 1 C s Vector 82 Occ=0.000000D+00 E= 7.303306D-01 MO Center= -3.5D-01, 7.2D-01, 1.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.572319 4 C s 101 8.362779 4 C s 72 -7.270873 3 N s 98 -4.824827 4 C px 155 4.773339 6 N s 14 -4.284088 1 C s 130 -4.045913 5 O s 10 3.926152 1 C s 73 -3.555926 3 N px 103 -3.024185 4 C py Vector 83 Occ=0.000000D+00 E= 7.523773D-01 MO Center= 7.6D-02, -1.8D-02, 2.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -5.943173 3 N s 14 5.708513 1 C s 101 -5.295518 4 C s 99 -3.631593 4 C py 72 -3.552014 3 N s 98 -2.791147 4 C px 159 2.698583 6 N s 39 -2.509167 2 O s 16 2.385184 1 C py 184 2.212815 7 N s Vector 84 Occ=0.000000D+00 E= 7.628610D-01 MO Center= -7.0D-02, 2.6D-01, -3.2D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.289425 4 C s 159 -5.604992 6 N s 99 4.911041 4 C py 43 4.489098 2 O s 155 4.453491 6 N s 14 -4.279710 1 C s 68 3.989140 3 N s 11 3.879372 1 C px 12 3.607977 1 C py 188 -3.160939 7 N s Vector 85 Occ=0.000000D+00 E= 7.828227D-01 MO Center= 8.3D-01, 1.5D-01, 1.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.206809 6 N s 155 -5.424388 6 N s 160 -4.500711 6 N px 97 -3.787064 4 C s 226 3.367792 10 H s 72 -3.190135 3 N s 161 -2.666406 6 N py 73 -2.189808 3 N px 151 2.128619 6 N s 184 -2.010312 7 N s Vector 86 Occ=0.000000D+00 E= 7.977624D-01 MO Center= -1.7D-01, -4.1D-01, 9.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.616636 2 O s 12 3.975227 1 C py 68 -3.087207 3 N s 184 -2.941719 7 N s 97 -2.734831 4 C s 99 1.936737 4 C py 161 -1.927650 6 N py 155 -1.896081 6 N s 188 -1.753557 7 N s 226 1.602733 10 H s Vector 87 Occ=0.000000D+00 E= 8.269796D-01 MO Center= 3.2D-01, -2.0D-01, -1.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.404364 7 N s 159 -11.574237 6 N s 97 6.992449 4 C s 101 6.737462 4 C s 14 -6.614168 1 C s 161 3.165250 6 N py 68 -3.119677 3 N s 43 -2.779114 2 O s 160 2.716370 6 N px 184 -2.525446 7 N s Vector 88 Occ=0.000000D+00 E= 8.306187D-01 MO Center= -2.9D-01, -2.4D-01, -1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 14.367816 3 N s 97 -7.799928 4 C s 72 -7.670515 3 N s 10 -4.802638 1 C s 184 -4.816388 7 N s 160 -4.726752 6 N px 159 4.511465 6 N s 226 3.981377 10 H s 64 -3.805302 3 N s 130 3.597884 5 O s Vector 89 Occ=0.000000D+00 E= 8.429953D-01 MO Center= 4.9D-02, 2.7D-01, -5.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.433118 1 C s 184 -8.085024 7 N s 73 -7.496086 3 N px 155 -7.217770 6 N s 72 -6.328926 3 N s 97 6.340906 4 C s 216 -5.625223 9 H s 159 5.419808 6 N s 160 -5.402107 6 N px 14 2.496533 1 C s Vector 90 Occ=0.000000D+00 E= 8.474740D-01 MO Center= 7.1D-01, -6.7D-01, 4.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.227583 7 N s 159 -14.419412 6 N s 14 -6.959162 1 C s 101 6.120790 4 C s 184 -4.851728 7 N s 10 -4.467079 1 C s 97 2.842460 4 C s 161 2.626734 6 N py 72 -2.551355 3 N s 99 -2.507211 4 C py Vector 91 Occ=0.000000D+00 E= 8.599481D-01 MO Center= 6.1D-01, -9.7D-02, 1.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.597926 6 N s 188 -8.614097 7 N s 97 -5.054567 4 C s 160 -4.286077 6 N px 101 -4.132943 4 C s 14 3.543009 1 C s 72 -3.239896 3 N s 161 -3.217894 6 N py 155 -2.770910 6 N s 226 2.777810 10 H s Vector 92 Occ=0.000000D+00 E= 8.847238D-01 MO Center= 6.6D-02, -4.5D-01, 1.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.927474 6 N s 155 -8.553261 6 N s 188 -7.408006 7 N s 101 -7.017135 4 C s 14 5.491712 1 C s 16 4.796190 1 C py 184 4.613509 7 N s 97 4.422253 4 C s 190 -4.110228 7 N py 186 4.066769 7 N py Vector 93 Occ=0.000000D+00 E= 9.350513D-01 MO Center= 2.7D-02, -9.0D-02, -1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.139310 7 N s 155 -13.141372 6 N s 10 -8.336769 1 C s 101 -7.817885 4 C s 159 7.598435 6 N s 14 7.027709 1 C s 188 -6.708892 7 N s 98 5.213627 4 C px 11 -4.928729 1 C px 16 4.504855 1 C py Vector 94 Occ=0.000000D+00 E= 9.473680D-01 MO Center= 2.4D-02, -5.3D-01, 5.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.033078 2 O s 205 -1.726242 8 H s 160 1.639017 6 N px 43 -1.611872 2 O s 71 -1.469772 3 N pz 97 1.332412 4 C s 158 1.323742 6 N pz 187 -1.320163 7 N pz 42 1.158282 2 O pz 226 -1.149246 10 H s Vector 95 Occ=0.000000D+00 E= 9.620454D-01 MO Center= 3.2D-01, -8.5D-01, 7.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.058241 6 N s 188 -14.617567 7 N s 14 7.209779 1 C s 101 -7.124904 4 C s 155 -6.530181 6 N s 190 -4.988456 7 N py 16 4.660759 1 C py 10 4.425734 1 C s 68 -4.328942 3 N s 99 -4.258030 4 C py Vector 96 Occ=0.000000D+00 E= 9.670852D-01 MO Center= 7.1D-02, -1.6D-01, 2.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.245576 7 N s 184 -9.007193 7 N s 159 -8.674241 6 N s 43 7.323164 2 O s 155 6.555712 6 N s 12 6.107241 1 C py 130 -5.444264 5 O s 99 5.232381 4 C py 190 3.757493 7 N py 161 3.696159 6 N py Vector 97 Occ=0.000000D+00 E= 9.930163D-01 MO Center= -1.8D-01, 6.5D-02, -2.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.696147 4 C s 68 -6.934037 3 N s 10 6.554607 1 C s 99 -6.053295 4 C py 155 -5.576375 6 N s 184 -5.380290 7 N s 69 -4.954046 3 N px 72 -3.271951 3 N s 12 3.119857 1 C py 11 3.023623 1 C px Vector 98 Occ=0.000000D+00 E= 1.035508D+00 MO Center= -2.9D-01, -1.4D-01, 1.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.341478 4 C s 10 6.636809 1 C s 68 -5.718831 3 N s 155 -5.533394 6 N s 43 -4.941577 2 O s 99 -4.109858 4 C py 101 4.064034 4 C s 69 -3.663872 3 N px 72 -3.158457 3 N s 188 2.923367 7 N s Vector 99 Occ=0.000000D+00 E= 1.043901D+00 MO Center= -3.7D-01, -2.0D-01, -5.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.668793 2 O s 184 4.112520 7 N s 10 -3.837787 1 C s 126 3.761339 5 O s 69 3.120027 3 N px 72 2.452833 3 N s 155 2.435557 6 N s 114 -2.417758 4 C dyy 128 -2.247074 5 O py 40 2.127593 2 O px Vector 100 Occ=0.000000D+00 E= 1.083374D+00 MO Center= -3.6D-02, 8.7D-01, 9.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 5.174756 4 C py 130 -5.185019 5 O s 69 4.613286 3 N px 68 3.231734 3 N s 10 -3.202455 1 C s 184 2.877005 7 N s 101 -2.686211 4 C s 128 2.636383 5 O py 14 2.519630 1 C s 126 -2.481150 5 O s Vector 101 Occ=0.000000D+00 E= 1.095498D+00 MO Center= -1.9D-01, -2.7D-01, -9.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.596902 7 N s 159 7.367073 6 N s 184 -7.351709 7 N s 68 5.605680 3 N s 156 -5.624744 6 N px 99 5.247383 4 C py 97 -5.127289 4 C s 11 4.260987 1 C px 155 4.067607 6 N s 101 -3.982588 4 C s Vector 102 Occ=0.000000D+00 E= 1.105984D+00 MO Center= -2.2D-01, -4.0D-02, -1.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.450464 7 N s 43 5.264761 2 O s 69 -4.693308 3 N px 12 3.500440 1 C py 10 3.069866 1 C s 68 -2.845091 3 N s 72 -2.843744 3 N s 39 -2.592147 2 O s 215 -2.440664 9 H s 11 2.218816 1 C px Vector 103 Occ=0.000000D+00 E= 1.106641D+00 MO Center= -5.7D-01, -1.2D+00, -2.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -6.895950 4 C s 43 6.386541 2 O s 16 6.126489 1 C py 14 5.675942 1 C s 188 -5.463877 7 N s 97 5.386509 4 C s 103 2.957666 4 C py 126 -2.780253 5 O s 68 -2.601817 3 N s 155 -2.577483 6 N s Vector 104 Occ=0.000000D+00 E= 1.150966D+00 MO Center= -6.4D-01, -5.5D-01, -1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.305550 1 C s 184 -5.387267 7 N s 159 3.238101 6 N s 39 3.122194 2 O s 12 2.392712 1 C py 11 2.259338 1 C px 72 -2.019803 3 N s 14 1.913404 1 C s 42 1.910452 2 O pz 130 -1.853429 5 O s Vector 105 Occ=0.000000D+00 E= 1.178521D+00 MO Center= -3.8D-01, 2.7D-01, 2.7D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.895217 7 N s 39 -6.744712 2 O s 12 -5.156359 1 C py 11 -4.889939 1 C px 10 -3.731410 1 C s 130 3.228790 5 O s 126 -2.216311 5 O s 97 -2.032384 4 C s 226 2.026976 10 H s 69 1.975526 3 N px Vector 106 Occ=0.000000D+00 E= 1.198284D+00 MO Center= -8.4D-02, 4.9D-01, -2.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.191696 1 C s 184 -7.696118 7 N s 97 -6.696777 4 C s 68 5.248824 3 N s 99 4.759769 4 C py 155 4.237159 6 N s 11 4.110830 1 C px 126 -3.370461 5 O s 188 -3.004980 7 N s 159 2.438444 6 N s Vector 107 Occ=0.000000D+00 E= 1.219887D+00 MO Center= -8.6D-02, 7.2D-01, 6.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.655460 1 C s 68 -3.407839 3 N s 97 3.036058 4 C s 157 -2.417374 6 N py 39 -2.077265 2 O s 11 -1.940929 1 C px 41 -1.742458 2 O py 102 1.622948 4 C px 98 1.554864 4 C px 74 1.485903 3 N py Vector 108 Occ=0.000000D+00 E= 1.227243D+00 MO Center= -3.2D-01, 1.5D+00, -2.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -6.599773 4 C s 68 6.416607 3 N s 184 -3.388046 7 N s 11 2.795611 1 C px 155 2.666466 6 N s 156 -2.540369 6 N px 14 -1.947545 1 C s 10 -1.848776 1 C s 12 -1.788710 1 C py 99 1.757517 4 C py Vector 109 Occ=0.000000D+00 E= 1.253203D+00 MO Center= -1.5D-01, 1.5D+00, -8.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.966262 4 C s 188 5.319426 7 N s 126 -4.272009 5 O s 101 3.641901 4 C s 10 -3.442113 1 C s 14 -3.317154 1 C s 159 -3.241711 6 N s 157 -2.808039 6 N py 39 2.461353 2 O s 127 -2.281848 5 O px Vector 110 Occ=0.000000D+00 E= 1.272366D+00 MO Center= -4.2D-02, -3.4D-01, 1.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -6.311843 7 N s 68 5.818947 3 N s 97 -5.767098 4 C s 11 4.610371 1 C px 155 3.698252 6 N s 10 -3.631705 1 C s 72 2.508091 3 N s 41 2.241051 2 O py 156 -2.057817 6 N px 185 1.884775 7 N px Vector 111 Occ=0.000000D+00 E= 1.289085D+00 MO Center= -3.9D-01, 5.3D-02, -6.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.530427 2 O s 12 6.813107 1 C py 11 6.395479 1 C px 126 -5.929600 5 O s 98 -5.318275 4 C px 159 -5.177988 6 N s 155 5.128845 6 N s 70 -4.556604 3 N py 184 -4.494636 7 N s 68 -4.242119 3 N s Vector 112 Occ=0.000000D+00 E= 1.325555D+00 MO Center= 8.9D-02, -2.3D-03, 1.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 13.445999 1 C s 97 -11.703876 4 C s 159 11.538384 6 N s 184 9.695653 7 N s 188 -9.700257 7 N s 157 6.253302 6 N py 155 -5.229409 6 N s 68 -4.492780 3 N s 72 -4.305747 3 N s 70 4.281587 3 N py Vector 113 Occ=0.000000D+00 E= 1.344232D+00 MO Center= -2.1D-01, -2.0D-01, 3.1D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 10.222233 1 C py 126 -7.535115 5 O s 39 7.141134 2 O s 184 -5.972737 7 N s 99 5.359213 4 C py 70 4.926247 3 N py 68 -4.889788 3 N s 157 -3.963362 6 N py 69 -3.186338 3 N px 43 3.104895 2 O s Vector 114 Occ=0.000000D+00 E= 1.371102D+00 MO Center= 6.2D-02, 8.6D-02, -2.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.950832 4 C s 126 -2.864469 5 O s 10 -2.608737 1 C s 188 2.326475 7 N s 159 -2.290503 6 N s 160 1.880838 6 N px 99 1.800009 4 C py 39 1.408328 2 O s 226 -1.413333 10 H s 70 -1.399181 3 N py Vector 115 Occ=0.000000D+00 E= 1.378711D+00 MO Center= -2.2D-01, -1.4D+00, 1.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.805934 7 N s 157 2.698167 6 N py 206 2.709373 8 H s 97 -2.542711 4 C s 10 -1.882081 1 C s 14 -1.549110 1 C s 39 -1.554050 2 O s 98 -1.538292 4 C px 159 1.300421 6 N s 69 1.166383 3 N px Vector 116 Occ=0.000000D+00 E= 1.430348D+00 MO Center= 1.1D-01, 4.2D-01, -3.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 13.585169 1 C s 99 10.977974 4 C py 126 -9.532722 5 O s 97 8.488895 4 C s 68 6.938575 3 N s 155 5.672227 6 N s 130 -5.484090 5 O s 184 -4.882406 7 N s 6 -4.813130 1 C s 27 -4.101892 1 C dyy Vector 117 Occ=0.000000D+00 E= 1.446131D+00 MO Center= -5.4D-01, 4.1D-01, -1.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 5.924829 9 H s 155 4.477035 6 N s 10 -4.226244 1 C s 73 4.184892 3 N px 226 -4.155692 10 H s 98 -3.921058 4 C px 72 -3.194403 3 N s 69 3.114024 3 N px 215 2.997921 9 H s 159 2.837662 6 N s Vector 118 Occ=0.000000D+00 E= 1.458585D+00 MO Center= -4.9D-01, -3.7D-02, -8.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 8.223267 4 C py 126 -8.180086 5 O s 155 5.802725 6 N s 159 5.642756 6 N s 156 -5.447197 6 N px 98 -3.904233 4 C px 39 -3.791122 2 O s 68 3.317986 3 N s 97 -3.239755 4 C s 10 -3.210253 1 C s Vector 119 Occ=0.000000D+00 E= 1.481479D+00 MO Center= 1.3D-01, -1.5D-01, 1.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.327956 6 N s 126 -5.183306 5 O s 10 4.683209 1 C s 97 -3.960018 4 C s 188 -3.844773 7 N s 39 3.779227 2 O s 99 3.746776 4 C py 98 -2.847724 4 C px 184 -2.799118 7 N s 155 2.719317 6 N s Vector 120 Occ=0.000000D+00 E= 1.517477D+00 MO Center= 2.2D-01, 7.3D-01, -6.1D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.130965 7 N s 126 4.136571 5 O s 157 4.121702 6 N py 97 3.542333 4 C s 12 -3.316620 1 C py 155 -3.067345 6 N s 114 -2.850650 4 C dyy 186 2.808266 7 N py 93 -2.722206 4 C s 156 -2.464988 6 N px Vector 121 Occ=0.000000D+00 E= 1.548133D+00 MO Center= -4.4D-02, 9.4D-01, -6.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.838213 4 C s 101 6.776588 4 C s 72 -6.072372 3 N s 93 -5.913532 4 C s 10 5.723509 1 C s 159 -5.253281 6 N s 111 -5.136271 4 C dxx 70 4.925134 3 N py 126 4.914282 5 O s 114 -4.368505 4 C dyy Vector 122 Occ=0.000000D+00 E= 1.569660D+00 MO Center= 2.5D-01, -1.0D-01, 1.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.371226 1 C s 14 5.164513 1 C s 156 -4.754978 6 N px 98 -4.433077 4 C px 155 4.384597 6 N s 70 -4.269386 3 N py 188 -4.149315 7 N s 24 -3.973682 1 C dxx 6 -3.943118 1 C s 126 -3.909615 5 O s Vector 123 Occ=0.000000D+00 E= 1.572532D+00 MO Center= -3.2D-01, -1.3D-01, -3.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.496662 4 C s 68 -11.877449 3 N s 99 -9.666887 4 C py 10 9.196773 1 C s 69 -9.111212 3 N px 72 -7.947326 3 N s 156 5.932507 6 N px 155 -5.752862 6 N s 215 -4.674368 9 H s 12 4.485579 1 C py Vector 124 Occ=0.000000D+00 E= 1.608428D+00 MO Center= -2.9D-01, 2.0D-01, 2.7D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.751948 6 N s 99 4.284482 4 C py 156 -4.176046 6 N px 97 -3.983377 4 C s 126 -3.874415 5 O s 98 -3.237401 4 C px 188 -3.066841 7 N s 159 3.000955 6 N s 11 2.255681 1 C px 151 -2.013917 6 N s Vector 125 Occ=0.000000D+00 E= 1.645191D+00 MO Center= 1.5D-01, -1.2D-01, -2.0D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.770099 6 N s 184 5.134394 7 N s 156 -3.714432 6 N px 11 -3.176691 1 C px 70 3.133840 3 N py 68 -2.973405 3 N s 101 2.968195 4 C s 14 -2.556806 1 C s 126 2.481173 5 O s 93 -2.337762 4 C s Vector 126 Occ=0.000000D+00 E= 1.663415D+00 MO Center= 1.1D-01, 1.4D-01, 8.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.187553 3 N s 39 3.922810 2 O s 11 2.356208 1 C px 69 2.256837 3 N px 10 -2.123449 1 C s 72 2.072175 3 N s 26 2.061749 1 C dxz 99 1.971456 4 C py 184 -1.703203 7 N s 200 1.664706 7 N dxz Vector 127 Occ=0.000000D+00 E= 1.723028D+00 MO Center= 4.9D-01, 2.0D-01, 3.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.950900 7 N s 10 -2.258280 1 C s 68 1.688742 3 N s 202 -1.582688 7 N dyz 11 -1.565367 1 C px 173 -1.504232 6 N dyz 39 -1.459077 2 O s 126 1.400729 5 O s 188 1.295591 7 N s 157 1.209051 6 N py Vector 128 Occ=0.000000D+00 E= 1.738696D+00 MO Center= -1.3D-01, 1.1D+00, -1.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.987757 3 N s 12 -6.157259 1 C py 69 5.700430 3 N px 10 -4.447390 1 C s 72 3.883652 3 N s 39 -3.297756 2 O s 184 3.265863 7 N s 215 2.966905 9 H s 156 -2.943503 6 N px 97 -2.824194 4 C s Vector 129 Occ=0.000000D+00 E= 1.815746D+00 MO Center= -6.2D-02, -2.4D-01, 1.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.945012 3 N s 97 -6.627299 4 C s 10 -4.631590 1 C s 184 3.652351 7 N s 69 3.021508 3 N px 157 2.857662 6 N py 99 2.294747 4 C py 70 -2.159392 3 N py 64 -2.123958 3 N s 98 -1.995823 4 C px Vector 130 Occ=0.000000D+00 E= 1.842445D+00 MO Center= -4.5D-01, -3.4D-01, -2.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.012438 4 C s 159 -3.685921 6 N s 155 -3.572416 6 N s 101 3.540556 4 C s 14 -2.544768 1 C s 98 2.449762 4 C px 83 2.428041 3 N dxy 70 2.331871 3 N py 188 1.813520 7 N s 10 1.746017 1 C s Vector 131 Occ=0.000000D+00 E= 1.886486D+00 MO Center= 2.1D-01, -2.7D-01, 3.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.643762 7 N s 10 -9.372397 1 C s 11 -5.541320 1 C px 14 -4.957856 1 C s 69 4.332890 3 N px 185 -4.079468 7 N px 101 3.906254 4 C s 12 -3.578155 1 C py 188 3.575337 7 N s 68 3.467399 3 N s Vector 132 Occ=0.000000D+00 E= 1.932135D+00 MO Center= 4.5D-01, -5.6D-01, 7.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.699334 7 N s 155 -8.626568 6 N s 186 6.271403 7 N py 10 -5.487413 1 C s 157 5.195729 6 N py 188 -4.867702 7 N s 159 4.443677 6 N s 12 -4.108829 1 C py 101 -3.731791 4 C s 180 -3.605776 7 N s Vector 133 Occ=0.000000D+00 E= 1.963113D+00 MO Center= -5.7D-02, 5.9D-01, -9.2D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.131625 3 N s 155 5.301447 6 N s 184 2.572695 7 N s 12 -2.310622 1 C py 97 -2.155463 4 C s 159 -1.882276 6 N s 87 -1.719559 3 N dzz 39 -1.531004 2 O s 114 -1.402020 4 C dyy 111 -1.390059 4 C dxx Vector 134 Occ=0.000000D+00 E= 1.971836D+00 MO Center= -2.2D-01, 3.9D-01, -5.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.542170 3 N s 155 7.686887 6 N s 97 -2.390204 4 C s 215 -2.375234 9 H s 99 2.317807 4 C py 87 -2.298614 3 N dzz 39 2.249808 2 O s 159 -2.174840 6 N s 27 -1.978157 1 C dyy 101 1.861683 4 C s Vector 135 Occ=0.000000D+00 E= 2.020059D+00 MO Center= 2.4D-01, -2.8D-01, 4.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.580900 7 N s 11 -6.164307 1 C px 185 -5.228284 7 N px 155 -4.953020 6 N s 188 3.847539 7 N s 159 -3.354515 6 N s 98 3.157203 4 C px 10 -3.132504 1 C s 156 2.656613 6 N px 157 -2.253199 6 N py Vector 136 Occ=0.000000D+00 E= 2.032289D+00 MO Center= 2.6D-01, 2.6D-01, 1.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.901808 6 N s 159 -11.356899 6 N s 68 -9.481071 3 N s 188 6.219751 7 N s 184 -5.444610 7 N s 72 4.966894 3 N s 101 4.980101 4 C s 14 -4.227214 1 C s 160 3.943713 6 N px 225 -3.899282 10 H s Vector 137 Occ=0.000000D+00 E= 2.054823D+00 MO Center= -2.0D-01, -9.3D-01, -4.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.500902 7 N s 159 5.194289 6 N s 188 -3.359729 7 N s 155 -3.187328 6 N s 10 2.236888 1 C s 28 -2.175446 1 C dyz 185 2.186145 7 N px 225 2.051880 10 H s 69 -1.802444 3 N px 161 -1.748441 6 N py Vector 138 Occ=0.000000D+00 E= 2.130076D+00 MO Center= -1.2D-02, -3.7D-01, 7.9D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.113233 7 N s 39 -4.519458 2 O s 215 3.923192 9 H s 10 -3.565570 1 C s 205 3.330858 8 H s 72 3.143660 3 N s 99 3.038596 4 C py 27 2.698516 1 C dyy 225 2.661635 10 H s 82 -2.591109 3 N dxx Vector 139 Occ=0.000000D+00 E= 2.145582D+00 MO Center= 2.0D-01, 3.1D-01, -7.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 5.528106 4 C dyy 159 4.965036 6 N s 188 -4.383551 7 N s 215 4.336847 9 H s 225 4.070286 10 H s 12 -3.605141 1 C py 126 -3.605747 5 O s 72 3.427235 3 N s 184 2.931861 7 N s 169 -2.699814 6 N dxx Vector 140 Occ=0.000000D+00 E= 2.175016D+00 MO Center= -5.5D-01, -1.0D+00, -4.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.482447 2 O s 205 -5.313403 8 H s 68 3.086226 3 N s 40 2.811250 2 O px 42 2.287569 2 O pz 27 -2.201371 1 C dyy 55 1.650846 2 O dxz 184 1.592103 7 N s 212 -1.571407 8 H py 157 -1.490790 6 N py Vector 141 Occ=0.000000D+00 E= 2.216408D+00 MO Center= 4.3D-01, -8.1D-01, 6.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.461017 7 N s 188 -11.060044 7 N s 159 6.111489 6 N s 155 -5.842857 6 N s 68 -5.268455 3 N s 25 3.981454 1 C dxy 14 3.824360 1 C s 180 -3.484041 7 N s 198 -3.367062 7 N dxx 101 -3.139969 4 C s Vector 142 Occ=0.000000D+00 E= 2.231258D+00 MO Center= -1.3D-02, 8.1D-01, 1.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.850553 7 N s 188 -3.011394 7 N s 115 -2.275135 4 C dyz 14 2.175776 1 C s 39 2.085505 2 O s 144 -1.674257 5 O dyz 101 -1.582758 4 C s 205 -1.364904 8 H s 201 -1.348719 7 N dyy 203 -1.336008 7 N dzz Vector 143 Occ=0.000000D+00 E= 2.258265D+00 MO Center= 1.3D-02, 1.1D-01, 7.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.926512 6 N s 188 -3.588510 7 N s 12 3.514248 1 C py 215 -3.437571 9 H s 43 3.272449 2 O s 225 -2.829510 10 H s 205 2.527162 8 H s 41 2.399440 2 O py 11 2.333933 1 C px 114 -2.292241 4 C dyy Vector 144 Occ=0.000000D+00 E= 2.340332D+00 MO Center= -2.0D-01, -5.1D-01, 9.1D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.432096 6 N s 159 -4.336453 6 N s 205 -3.902826 8 H s 215 3.426674 9 H s 188 3.030812 7 N s 25 2.835369 1 C dxy 39 2.714234 2 O s 27 2.510966 1 C dyy 70 -2.340292 3 N py 69 2.299489 3 N px Vector 145 Occ=0.000000D+00 E= 2.384028D+00 MO Center= 6.4D-02, 3.7D-01, 2.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.235157 6 N s 215 4.851030 9 H s 225 -4.572455 10 H s 188 -4.448085 7 N s 72 -3.795039 3 N s 82 -3.734291 3 N dxx 39 -3.687973 2 O s 155 -3.706074 6 N s 112 3.602934 4 C dxy 169 3.556117 6 N dxx Vector 146 Occ=0.000000D+00 E= 2.523643D+00 MO Center= -1.8D-01, -1.0D+00, 6.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.487258 2 O s 12 4.422687 1 C py 225 -4.010117 10 H s 41 3.374205 2 O py 156 2.759560 6 N px 11 2.615352 1 C px 157 2.589348 6 N py 6 -2.382261 1 C s 27 -2.248186 1 C dyy 35 -2.070872 2 O s Vector 147 Occ=0.000000D+00 E= 2.614772D+00 MO Center= -4.8D-01, -1.1D+00, 4.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.829072 2 O s 25 -3.967147 1 C dxy 12 3.299353 1 C py 205 -2.641002 8 H s 24 -2.534266 1 C dxx 41 2.348693 2 O py 14 2.235546 1 C s 6 -2.220012 1 C s 68 -2.007930 3 N s 101 -1.902998 4 C s Vector 148 Occ=0.000000D+00 E= 2.662629D+00 MO Center= 2.5D-02, 1.3D+00, -3.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.021207 4 C dxy 159 -3.323329 6 N s 25 2.831237 1 C dxy 188 2.723950 7 N s 101 2.468172 4 C s 14 -2.442945 1 C s 155 2.442005 6 N s 172 -1.897927 6 N dyy 141 1.734234 5 O dxy 126 1.602959 5 O s Vector 149 Occ=0.000000D+00 E= 2.706742D+00 MO Center= -3.1D-01, 1.9D+00, -7.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.589005 5 O s 99 -6.736445 4 C py 128 -6.111108 5 O py 39 -5.624047 2 O s 12 -4.955107 1 C py 184 4.805376 7 N s 93 -4.406345 4 C s 114 -3.961506 4 C dyy 97 -3.758655 4 C s 155 -3.739800 6 N s Vector 150 Occ=0.000000D+00 E= 2.773289D+00 MO Center= -6.0D-01, -2.0D+00, 1.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.133015 1 C s 101 3.128039 4 C s 39 2.780034 2 O s 16 -2.283483 1 C py 43 -2.292329 2 O s 68 -2.279310 3 N s 188 2.024902 7 N s 14 -1.984760 1 C s 97 1.615083 4 C s 184 -1.418283 7 N s Vector 151 Occ=0.000000D+00 E= 2.893357D+00 MO Center= -1.9D-01, -1.8D-01, -1.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.474960 1 C pz 96 1.099584 4 C pz 97 -1.101547 4 C s 126 -1.077858 5 O s 69 1.040262 3 N px 5 -1.034146 1 C pz 99 1.003328 4 C py 39 -0.985714 2 O s 215 0.958159 9 H s 160 -0.866061 6 N px Vector 152 Occ=0.000000D+00 E= 2.931336D+00 MO Center= -2.3D-01, 3.3D-01, -4.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.201290 4 C s 96 -1.513752 4 C pz 16 -1.374258 1 C py 159 -1.345122 6 N s 14 -1.269464 1 C s 68 -1.212812 3 N s 9 1.171146 1 C pz 188 1.145989 7 N s 92 1.018965 4 C pz 97 0.911874 4 C s Vector 153 Occ=0.000000D+00 E= 3.070560D+00 MO Center= 1.3D-01, 5.3D-01, 7.6D-04, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 -4.675041 10 H s 184 4.615528 7 N s 215 4.623571 9 H s 69 4.528498 3 N px 159 -4.064570 6 N s 156 3.977100 6 N px 188 2.778820 7 N s 11 -2.283649 1 C px 112 -1.827119 4 C dxy 72 1.768033 3 N s Vector 154 Occ=0.000000D+00 E= 3.199218D+00 MO Center= -4.7D-01, 1.3D+00, -8.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.800858 5 O s 39 3.675001 2 O s 43 -2.684631 2 O s 99 -2.462750 4 C py 143 -2.467211 5 O dyy 140 -2.369836 5 O dxx 145 -2.354200 5 O dzz 130 -2.261121 5 O s 155 -2.051493 6 N s 122 -1.565411 5 O s Vector 155 Occ=0.000000D+00 E= 3.217836D+00 MO Center= -3.8D-01, 1.5D-01, -4.2D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.707144 2 O s 184 -3.578255 7 N s 126 -3.269041 5 O s 114 -2.930352 4 C dyy 72 2.846428 3 N s 99 2.841823 4 C py 43 -2.650432 2 O s 69 2.517382 3 N px 155 2.296839 6 N s 16 -1.992683 1 C py Vector 156 Occ=0.000000D+00 E= 3.238763D+00 MO Center= -6.3D-01, -8.1D-01, -7.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.581821 2 O s 126 -5.470956 5 O s 12 3.205415 1 C py 69 -2.640419 3 N px 114 2.333614 4 C dyy 72 -2.218045 3 N s 159 -2.180652 6 N s 58 -2.113819 2 O dzz 53 -2.065631 2 O dxx 43 -2.035133 2 O s Vector 157 Occ=0.000000D+00 E= 3.285768D+00 MO Center= -1.0D-01, 2.8D-01, -2.1D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.837940 7 N s 126 1.988381 5 O s 10 -1.361660 1 C s 107 1.338007 4 C dxz 99 -1.282740 4 C py 20 -1.151907 1 C dxz 157 1.095227 6 N py 205 -1.018927 8 H s 155 -0.984443 6 N s 12 -0.949932 1 C py Vector 158 Occ=0.000000D+00 E= 3.316854D+00 MO Center= -1.6D-01, 3.8D-01, -4.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.798406 7 N s 126 2.535843 5 O s 99 -1.596201 4 C py 72 -1.566651 3 N s 156 1.348093 6 N px 11 -1.277941 1 C px 39 -1.262430 2 O s 155 -1.247339 6 N s 225 -1.241797 10 H s 107 -1.140405 4 C dxz Vector 159 Occ=0.000000D+00 E= 3.382920D+00 MO Center= -3.4D-01, 3.9D-02, -4.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.784314 1 C s 97 -3.630378 4 C s 184 -2.074400 7 N s 12 1.868171 1 C py 157 1.497048 6 N py 72 -1.473052 3 N s 225 -1.401389 10 H s 11 1.334585 1 C px 74 1.257828 3 N py 188 -1.170358 7 N s Vector 160 Occ=0.000000D+00 E= 3.404051D+00 MO Center= -1.9D-01, 9.5D-02, -4.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.028046 3 N s 97 -4.704294 4 C s 99 4.660220 4 C py 155 4.664428 6 N s 184 -4.092881 7 N s 69 3.014342 3 N px 156 -2.632337 6 N px 11 2.394121 1 C px 126 -2.211514 5 O s 72 2.006991 3 N s Vector 161 Occ=0.000000D+00 E= 3.414566D+00 MO Center= -1.8D-01, 6.5D-02, -1.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.199577 1 C s 39 2.765668 2 O s 97 2.694697 4 C s 68 -2.129079 3 N s 126 -2.123186 5 O s 184 -2.021226 7 N s 12 1.463967 1 C py 205 -1.411403 8 H s 26 1.253262 1 C dxz 20 -1.029928 1 C dxz Vector 162 Occ=0.000000D+00 E= 3.429682D+00 MO Center= -1.9D-01, -1.5D-01, -1.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.159196 7 N s 155 -3.330660 6 N s 126 2.957804 5 O s 11 -1.951239 1 C px 10 -1.830531 1 C s 99 -1.726374 4 C py 39 -1.652183 2 O s 25 -1.478482 1 C dxy 114 -1.248801 4 C dyy 159 1.196354 6 N s Vector 163 Occ=0.000000D+00 E= 3.477658D+00 MO Center= -1.7D-01, 2.7D-01, -4.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.212337 6 N s 126 -2.042926 5 O s 184 -1.986712 7 N s 98 -1.844476 4 C px 156 -1.828089 6 N px 112 1.747586 4 C dxy 97 -1.506007 4 C s 99 1.468372 4 C py 28 1.190266 1 C dyz 114 1.157027 4 C dyy Vector 164 Occ=0.000000D+00 E= 3.524111D+00 MO Center= -1.8D-01, 5.6D-01, -5.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.751720 3 N s 97 -2.447716 4 C s 112 -2.325328 4 C dxy 69 2.241543 3 N px 94 2.231334 4 C px 98 1.995802 4 C px 99 1.943156 4 C py 70 1.617773 3 N py 155 -1.545107 6 N s 27 -1.374978 1 C dyy Vector 165 Occ=0.000000D+00 E= 3.561463D+00 MO Center= 1.7D-02, -8.4D-02, 1.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.177787 1 C s 68 -3.626456 3 N s 72 -3.431521 3 N s 69 -3.276889 3 N px 155 -2.587276 6 N s 159 2.408367 6 N s 215 -2.340351 9 H s 126 2.309185 5 O s 70 2.043271 3 N py 112 1.970236 4 C dxy Vector 166 Occ=0.000000D+00 E= 3.581804D+00 MO Center= -2.3D-01, 1.5D-01, -2.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.635270 4 C s 155 -3.004981 6 N s 99 -2.737444 4 C py 72 -2.718907 3 N s 70 -2.575291 3 N py 215 -2.469281 9 H s 10 -2.365115 1 C s 39 -2.313291 2 O s 69 -1.948423 3 N px 188 1.846205 7 N s Vector 167 Occ=0.000000D+00 E= 3.648819D+00 MO Center= 1.1D-01, -3.6D-01, 3.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.648096 2 O s 184 -4.479587 7 N s 155 2.842184 6 N s 11 2.266147 1 C px 185 2.195049 7 N px 7 2.118378 1 C px 126 -2.048241 5 O s 25 -1.912352 1 C dxy 159 1.864299 6 N s 41 1.747319 2 O py Vector 168 Occ=0.000000D+00 E= 3.681074D+00 MO Center= -1.9D-01, 1.0D-01, -2.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.263363 1 C s 126 -4.215199 5 O s 184 -3.884215 7 N s 188 -3.415061 7 N s 159 3.309554 6 N s 155 2.414739 6 N s 215 -2.423619 9 H s 95 2.163409 4 C py 99 2.034724 4 C py 12 1.930056 1 C py Vector 169 Occ=0.000000D+00 E= 3.702987D+00 MO Center= 1.3D-01, 5.5D-03, -2.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.452149 7 N s 39 3.368181 2 O s 155 2.199152 6 N s 8 1.664690 1 C py 97 -1.571015 4 C s 156 -1.545218 6 N px 11 1.521604 1 C px 25 -1.504499 1 C dxy 185 1.454932 7 N px 159 1.299695 6 N s Vector 170 Occ=0.000000D+00 E= 3.769833D+00 MO Center= -3.0D-01, 2.5D-01, -6.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.450452 3 N s 126 -2.180348 5 O s 97 -2.130420 4 C s 99 2.133754 4 C py 10 -2.046519 1 C s 69 1.721502 3 N px 155 1.465764 6 N s 128 1.129868 5 O py 12 -1.113370 1 C py 156 -1.112153 6 N px Vector 171 Occ=0.000000D+00 E= 3.798087D+00 MO Center= -4.6D-01, -2.0D+00, 3.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.007462 6 N s 10 2.710064 1 C s 188 -2.335439 7 N s 12 2.170916 1 C py 39 1.711197 2 O s 68 -1.513840 3 N s 190 -1.476429 7 N py 184 -1.447103 7 N s 16 1.334372 1 C py 25 -1.335188 1 C dxy Vector 172 Occ=0.000000D+00 E= 3.837842D+00 MO Center= -1.4D-01, -3.1D-02, -1.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.152348 3 N s 97 -4.570936 4 C s 99 4.256292 4 C py 69 3.967114 3 N px 155 3.875630 6 N s 126 -3.459159 5 O s 10 -3.223645 1 C s 72 3.099570 3 N s 156 -2.118765 6 N px 12 -1.927953 1 C py Vector 173 Occ=0.000000D+00 E= 3.913879D+00 MO Center= 4.5D-01, 4.6D-01, 1.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.727140 7 N s 97 2.853470 4 C s 39 -2.334995 2 O s 188 2.328498 7 N s 10 -2.074066 1 C s 12 -1.792096 1 C py 111 -1.750974 4 C dxx 226 -1.721846 10 H s 112 -1.600414 4 C dxy 11 -1.560716 1 C px Vector 174 Occ=0.000000D+00 E= 3.968837D+00 MO Center= 9.8D-01, -4.3D-02, 9.7D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.049711 7 N s 97 1.820214 4 C s 99 -1.345595 4 C py 155 -1.336603 6 N s 156 1.300249 6 N px 159 -1.276274 6 N s 126 1.213796 5 O s 68 -1.193765 3 N s 157 1.181335 6 N py 183 -1.121994 7 N pz Vector 175 Occ=0.000000D+00 E= 4.009429D+00 MO Center= -5.6D-01, -1.8D+00, 2.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.054145 3 N s 184 -2.311941 7 N s 155 1.880736 6 N s 12 -1.830651 1 C py 11 1.538094 1 C px 99 1.397787 4 C py 69 1.154284 3 N px 39 -1.121109 2 O s 70 -0.966929 3 N py 156 -0.894973 6 N px Vector 176 Occ=0.000000D+00 E= 4.049279D+00 MO Center= -2.1D-01, 1.7D-01, -5.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.169135 3 N s 25 1.929587 1 C dxy 216 1.768182 9 H s 39 -1.565509 2 O s 73 1.484482 3 N px 70 -1.418721 3 N py 226 -1.407787 10 H s 12 -1.158113 1 C py 160 1.080953 6 N px 69 1.005153 3 N px Vector 177 Occ=0.000000D+00 E= 4.069560D+00 MO Center= -6.4D-01, -5.2D-01, 3.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.619673 3 N s 25 -1.466678 1 C dxy 10 -1.355486 1 C s 67 1.015256 3 N pz 71 -0.962301 3 N pz 69 0.936300 3 N px 155 0.895871 6 N s 184 -0.863158 7 N s 63 -0.776872 3 N pz 215 0.718798 9 H s Vector 178 Occ=0.000000D+00 E= 4.100173D+00 MO Center= 7.6D-01, 8.3D-02, 7.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.404102 3 N s 155 2.258437 6 N s 99 1.966091 4 C py 126 -1.702613 5 O s 156 -1.628421 6 N px 97 -1.376112 4 C s 12 -1.332580 1 C py 98 -1.289051 4 C px 158 -1.225029 6 N pz 154 1.072804 6 N pz Vector 179 Occ=0.000000D+00 E= 4.121582D+00 MO Center= 5.5D-01, 4.6D-01, 1.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 -2.469189 6 N py 98 2.246850 4 C px 25 -2.014851 1 C dxy 39 2.008674 2 O s 70 2.007096 3 N py 12 1.969976 1 C py 159 -1.967134 6 N s 184 -1.840988 7 N s 68 -1.681949 3 N s 186 -1.422944 7 N py Vector 180 Occ=0.000000D+00 E= 4.199001D+00 MO Center= -3.7D-01, -6.9D-01, 8.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.384928 7 N s 72 2.259787 3 N s 25 1.828608 1 C dxy 97 -1.713076 4 C s 159 1.680700 6 N s 27 1.596235 1 C dyy 111 1.582604 4 C dxx 126 -1.500226 5 O s 93 1.492557 4 C s 101 -1.231408 4 C s Vector 181 Occ=0.000000D+00 E= 4.228182D+00 MO Center= 2.5D-01, -5.8D-01, 1.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.393354 6 N s 68 4.154352 3 N s 99 3.048586 4 C py 69 2.527870 3 N px 114 -2.328148 4 C dyy 156 -2.142546 6 N px 95 1.750398 4 C py 93 -1.453396 4 C s 97 -1.460316 4 C s 226 1.321030 10 H s Vector 182 Occ=0.000000D+00 E= 4.267488D+00 MO Center= -8.6D-01, -5.1D-01, -1.9D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 2.597681 3 N py 10 2.295520 1 C s 11 -1.793860 1 C px 39 -1.677195 2 O s 157 -1.469274 6 N py 83 1.406286 3 N dxy 98 1.307597 4 C px 72 -1.206006 3 N s 74 1.122034 3 N py 69 -1.103874 3 N px Vector 183 Occ=0.000000D+00 E= 4.314853D+00 MO Center= 3.9D-01, 5.5D-01, 1.2D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.353860 4 C s 68 -4.853816 3 N s 69 -3.660307 3 N px 156 3.107278 6 N px 155 -2.750951 6 N s 114 2.692137 4 C dyy 99 -2.617642 4 C py 10 2.081089 1 C s 12 1.719251 1 C py 216 -1.659530 9 H s Vector 184 Occ=0.000000D+00 E= 4.870288D+00 MO Center= 8.1D-02, -5.8D-02, 8.3D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.337467 3 N dyz 167 0.894104 6 N dyz 86 -0.887210 3 N dyz 196 0.881753 7 N dyz 173 -0.777997 6 N dyz 202 -0.747428 7 N dyz 194 0.709875 7 N dxz 200 -0.488380 7 N dxz 6 0.355055 1 C s 70 0.294582 3 N py Vector 185 Occ=0.000000D+00 E= 4.900625D+00 MO Center= 8.2D-01, -2.2D-01, 1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.930561 7 N s 6 -2.365756 1 C s 24 -1.917339 1 C dxx 27 -1.615718 1 C dyy 181 -1.469519 7 N px 185 -1.425894 7 N px 7 -1.349741 1 C px 198 1.239467 7 N dxx 97 1.189652 4 C s 11 -1.106878 1 C px Vector 186 Occ=0.000000D+00 E= 4.908885D+00 MO Center= 9.0D-01, -2.0D-01, 8.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.322211 7 N s 6 2.174336 1 C s 24 1.709328 1 C dxx 27 1.476014 1 C dyy 185 1.442819 7 N px 181 1.313056 7 N px 198 -1.177762 7 N dxx 68 1.141160 3 N s 7 1.129923 1 C px 126 1.000680 5 O s Vector 187 Occ=0.000000D+00 E= 4.952137D+00 MO Center= 6.0D-01, -5.6D-01, 7.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.565337 7 N dyz 202 -1.200392 7 N dyz 97 -1.155375 4 C s 10 1.061497 1 C s 184 -1.004977 7 N s 194 -0.751133 7 N dxz 93 0.670851 4 C s 155 0.626525 6 N s 80 -0.621694 3 N dyz 28 0.556730 1 C dyz Vector 188 Occ=0.000000D+00 E= 4.956524D+00 MO Center= 4.6D-02, -4.3D-02, -2.1D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.364935 1 C s 97 -3.001214 4 C s 184 -2.383078 7 N s 155 2.362136 6 N s 93 1.563281 4 C s 66 -1.386278 3 N py 95 -1.282189 4 C py 83 -1.153897 3 N dxy 6 -1.100999 1 C s 186 -1.014082 7 N py Vector 189 Occ=0.000000D+00 E= 5.000752D+00 MO Center= 3.8D-01, 3.8D-01, 2.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 1.345994 6 N dyz 173 -1.128492 6 N dyz 97 1.087616 4 C s 68 -1.075910 3 N s 80 -1.073101 3 N dyz 155 -1.035761 6 N s 86 0.979735 3 N dyz 184 0.882148 7 N s 159 0.785745 6 N s 165 0.711070 6 N dxz Vector 190 Occ=0.000000D+00 E= 5.038110D+00 MO Center= -8.0D-01, 7.0D-02, -9.3D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.661877 3 N dxz 84 -1.538899 3 N dxz 68 1.266581 3 N s 188 0.977602 7 N s 69 0.857701 3 N px 159 -0.851970 6 N s 28 0.743774 1 C dyz 12 -0.699481 1 C py 155 0.688853 6 N s 115 -0.589029 4 C dyz Vector 191 Occ=0.000000D+00 E= 5.076664D+00 MO Center= 5.3D-01, 1.3D-01, 5.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.319362 3 N s 184 2.122498 7 N s 157 1.543740 6 N py 97 -1.526183 4 C s 188 -1.440174 7 N s 10 -1.329618 1 C s 159 1.324391 6 N s 186 1.095848 7 N py 165 1.002186 6 N dxz 171 -0.980715 6 N dxz Vector 192 Occ=0.000000D+00 E= 5.087482D+00 MO Center= 2.5D-01, 3.0D-02, 2.7D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.137857 7 N s 68 3.174429 3 N s 10 -2.957197 1 C s 97 -2.018132 4 C s 157 1.543183 6 N py 186 1.409775 7 N py 215 -1.326113 9 H s 188 -1.176832 7 N s 126 1.040039 5 O s 65 -0.995515 3 N px Vector 193 Occ=0.000000D+00 E= 5.111427D+00 MO Center= 5.4D-02, 4.1D-01, -1.3D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.433721 6 N s 188 1.809873 7 N s 10 -1.777433 1 C s 159 -1.669066 6 N s 184 1.326139 7 N s 215 -1.220066 9 H s 25 -1.186136 1 C dxy 185 -1.151335 7 N px 161 1.033575 6 N py 65 -0.964942 3 N px Vector 194 Occ=0.000000D+00 E= 5.125644D+00 MO Center= -6.2D-01, -1.3D+00, -4.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.673455 3 N s 97 -1.512934 4 C s 12 -1.341147 1 C py 69 1.068417 3 N px 155 1.064582 6 N s 11 1.046519 1 C px 170 -0.947283 6 N dxy 38 -0.927292 2 O pz 99 0.844023 4 C py 36 0.798196 2 O px Vector 195 Occ=0.000000D+00 E= 5.142651D+00 MO Center= 6.4D-01, 3.0D-01, 6.7D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.357464 3 N s 155 -2.096164 6 N s 170 2.020232 6 N dxy 157 -1.993208 6 N py 98 1.633166 4 C px 126 -1.629964 5 O s 14 1.284681 1 C s 99 1.237193 4 C py 186 -1.210427 7 N py 101 -1.197982 4 C s Vector 196 Occ=0.000000D+00 E= 5.207534D+00 MO Center= -2.9D-01, 2.0D+00, -8.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.456297 5 O pz 121 -1.178404 5 O pz 68 -0.982025 3 N s 129 -0.859819 5 O pz 97 0.802413 4 C s 184 -0.555504 7 N s 171 0.519400 6 N dxz 133 0.501164 5 O pz 104 -0.470091 4 C pz 39 -0.449237 2 O s Vector 197 Occ=0.000000D+00 E= 5.245452D+00 MO Center= -1.8D-01, 1.2D-01, -3.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.347143 7 N s 83 -2.405609 3 N dxy 126 1.806081 5 O s 99 -1.755573 4 C py 12 -1.717941 1 C py 170 -1.720748 6 N dxy 199 -1.434646 7 N dxy 77 1.396249 3 N dxy 185 -1.381213 7 N px 43 -1.276037 2 O s Vector 198 Occ=0.000000D+00 E= 5.276749D+00 MO Center= 8.1D-01, -2.5D-01, 8.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.404317 6 N s 184 -6.154983 7 N s 186 -2.717353 7 N py 159 -2.505329 6 N s 12 2.100223 1 C py 39 2.088226 2 O s 199 1.707934 7 N dxy 188 1.698287 7 N s 99 1.485844 4 C py 11 1.389274 1 C px Vector 199 Occ=0.000000D+00 E= 5.312505D+00 MO Center= 8.7D-01, 1.2D-01, 9.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.363357 6 N s 99 2.131790 4 C py 101 1.845356 4 C s 14 -1.499747 1 C s 188 1.368803 7 N s 130 -1.307474 5 O s 170 -1.272164 6 N dxy 186 -1.251916 7 N py 156 -1.189745 6 N px 93 -1.181827 4 C s Vector 200 Occ=0.000000D+00 E= 5.322738D+00 MO Center= -6.8D-01, -2.3D-01, -7.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.053860 6 N s 188 -2.821228 7 N s 184 -2.440806 7 N s 68 -2.366748 3 N s 101 -2.091429 4 C s 83 -2.002071 3 N dxy 97 -1.795838 4 C s 14 1.575546 1 C s 93 1.573131 4 C s 11 1.505227 1 C px Vector 201 Occ=0.000000D+00 E= 5.388059D+00 MO Center= -2.9D-01, 1.1D+00, -6.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.248091 1 C s 188 -2.139955 7 N s 14 1.512683 1 C s 159 1.517860 6 N s 11 1.231984 1 C px 6 -1.184104 1 C s 216 -1.175106 9 H s 101 -1.148216 4 C s 70 -1.139715 3 N py 98 -1.111037 4 C px Vector 202 Occ=0.000000D+00 E= 5.591409D+00 MO Center= 7.8D-01, -4.0D-01, 9.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.267807 7 N s 155 -3.530403 6 N s 159 3.109103 6 N s 188 -2.891021 7 N s 25 2.803609 1 C dxy 97 -2.032879 4 C s 101 -1.974121 4 C s 180 -1.893559 7 N s 225 1.590509 10 H s 199 1.505480 7 N dxy Vector 203 Occ=0.000000D+00 E= 5.736172D+00 MO Center= -1.6D-02, 3.4D-01, -1.6D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.620626 6 N s 184 -2.521559 7 N s 112 2.338199 4 C dxy 215 -2.324575 9 H s 72 -2.273746 3 N s 225 1.745286 10 H s 65 -1.732659 3 N px 152 -1.719644 6 N px 10 1.520224 1 C s 69 -1.515702 3 N px Vector 204 Occ=0.000000D+00 E= 5.783612D+00 MO Center= 1.2D-01, -2.7D-01, 3.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.143209 7 N s 112 -1.928523 4 C dxy 83 1.466492 3 N dxy 25 -1.458582 1 C dxy 98 1.286428 4 C px 94 1.279173 4 C px 159 -1.260815 6 N s 170 1.256807 6 N dxy 66 1.210978 3 N py 153 -1.183095 6 N py Vector 205 Occ=0.000000D+00 E= 5.801776D+00 MO Center= -4.2D-02, -3.9D-01, 2.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.788337 4 C s 12 1.677341 1 C py 114 -1.414195 4 C dyy 184 -1.346660 7 N s 69 -1.162062 3 N px 82 1.167362 3 N dxx 215 -1.113468 9 H s 10 1.098460 1 C s 205 1.047587 8 H s 68 -1.037946 3 N s Vector 206 Occ=0.000000D+00 E= 5.963254D+00 MO Center= -1.8D-01, -8.3D-01, 2.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.310851 6 N s 27 -2.135256 1 C dyy 68 1.820070 3 N s 7 1.624146 1 C px 11 1.571634 1 C px 188 -1.409213 7 N s 184 -1.323931 7 N s 112 1.286597 4 C dxy 170 1.282845 6 N dxy 69 1.273595 3 N px Vector 207 Occ=0.000000D+00 E= 5.997851D+00 MO Center= -9.0D-02, 3.1D-01, -9.0D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.503515 3 N s 215 -3.518273 9 H s 225 2.974442 10 H s 155 -2.633440 6 N s 82 2.186673 3 N dxx 170 -1.899419 6 N dxy 159 1.772876 6 N s 72 -1.704383 3 N s 69 -1.636513 3 N px 184 -1.615010 7 N s Vector 208 Occ=0.000000D+00 E= 6.291108D+00 MO Center= -5.5D-01, -1.3D+00, -1.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.984795 1 C dxy 37 -1.951701 2 O py 8 -1.562875 1 C py 27 1.556076 1 C dyy 155 -1.432710 6 N s 93 1.238032 4 C s 68 -1.199901 3 N s 7 -1.159570 1 C px 114 1.152041 4 C dyy 33 1.091158 2 O py Vector 209 Occ=0.000000D+00 E= 6.567522D+00 MO Center= -3.2D-01, 1.6D+00, -8.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.232931 4 C dyy 95 2.761109 4 C py 124 2.292941 5 O py 93 1.823221 4 C s 25 -1.709350 1 C dxy 143 -1.616269 5 O dyy 112 -1.524625 4 C dxy 155 -1.428790 6 N s 126 -1.330338 5 O s 128 1.301081 5 O py Vector 210 Occ=0.000000D+00 E= 6.845666D+00 MO Center= -3.6D-01, 2.4D+00, -9.6D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.878224 5 O dxz 142 -0.978665 5 O dxz 113 0.498460 4 C dxz 138 0.396733 5 O dyz 86 0.221183 3 N dyz 144 -0.208578 5 O dyz 139 0.205104 5 O dzz 134 -0.200913 5 O dxx 173 -0.169186 6 N dyz 159 -0.155709 6 N s Vector 211 Occ=0.000000D+00 E= 6.904292D+00 MO Center= -3.9D-01, 2.1D+00, -9.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.145655 4 C dyy 134 -0.899539 5 O dxx 139 0.869603 5 O dzz 126 -0.800124 5 O s 112 -0.735448 4 C dxy 95 0.726316 4 C py 99 0.606116 4 C py 111 -0.603522 4 C dxx 145 -0.604342 5 O dzz 188 -0.579476 7 N s Vector 212 Occ=0.000000D+00 E= 6.916383D+00 MO Center= -8.0D-01, -1.8D+00, -5.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.197039 1 C dxy 52 0.910587 2 O dzz 11 -0.843144 1 C px 48 0.826131 2 O dxy 47 -0.770915 2 O dxx 54 -0.737347 2 O dxy 184 0.723223 7 N s 39 -0.629002 2 O s 58 -0.627216 2 O dzz 24 -0.598766 1 C dxx Vector 213 Occ=0.000000D+00 E= 6.975608D+00 MO Center= -8.3D-01, -2.1D+00, -5.0D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.438929 2 O dyz 49 1.251668 2 O dxz 57 -0.997864 2 O dyz 68 -0.944800 3 N s 55 -0.900505 2 O dxz 28 -0.604131 1 C dyz 39 -0.589472 2 O s 184 0.592092 7 N s 42 -0.539505 2 O pz 25 0.528021 1 C dxy Vector 214 Occ=0.000000D+00 E= 7.088888D+00 MO Center= -3.7D-01, 2.3D+00, -8.5D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.946030 5 O dyz 144 -1.442026 5 O dyz 115 -1.052306 4 C dyz 129 0.525715 5 O pz 184 0.489644 7 N s 114 0.483087 4 C dyy 136 -0.410035 5 O dxz 155 -0.334616 6 N s 142 0.304736 5 O dxz 39 -0.302149 2 O s Vector 215 Occ=0.000000D+00 E= 7.140906D+00 MO Center= -8.4D-01, -2.1D+00, -4.5D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.299677 2 O s 27 -1.676673 1 C dyy 40 1.548349 2 O px 205 -1.409129 8 H s 49 -1.374192 2 O dxz 55 1.051643 2 O dxz 184 1.047288 7 N s 25 0.936292 1 C dxy 54 0.888311 2 O dxy 6 -0.881537 1 C s Vector 216 Occ=0.000000D+00 E= 7.282363D+00 MO Center= -7.1D-01, -1.0D+00, -5.6D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.332790 2 O s 126 2.066193 5 O s 41 1.655070 2 O py 24 -1.596251 1 C dxx 159 -1.544216 6 N s 6 -1.421009 1 C s 12 1.308273 1 C py 25 -1.198871 1 C dxy 128 -1.026426 5 O py 27 -1.016685 1 C dyy Vector 217 Occ=0.000000D+00 E= 7.300509D+00 MO Center= -3.5D-01, 2.4D+00, -9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.572162 4 C dxy 135 -1.795744 5 O dxy 141 1.683555 5 O dxy 127 -0.950896 5 O px 184 -0.837354 7 N s 111 -0.654292 4 C dxx 151 0.635940 6 N s 68 0.605624 3 N s 159 0.599179 6 N s 64 -0.570977 3 N s Vector 218 Occ=0.000000D+00 E= 7.361544D+00 MO Center= -5.2D-01, 8.3D-01, -7.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.144641 5 O s 39 -4.852033 2 O s 114 -2.883959 4 C dyy 99 -2.759766 4 C py 128 -2.722691 5 O py 12 -2.484707 1 C py 184 1.959627 7 N s 93 -1.624790 4 C s 159 -1.482126 6 N s 111 -1.431266 4 C dxx Vector 219 Occ=0.000000D+00 E= 7.423377D+00 MO Center= -8.2D-01, -1.8D+00, -5.1D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.657203 5 O s 41 -2.310388 2 O py 188 2.110631 7 N s 101 1.948899 4 C s 14 -1.770267 1 C s 39 -1.778839 2 O s 27 1.764962 1 C dyy 54 -1.759727 2 O dxy 12 -1.730160 1 C py 11 -1.665770 1 C px Vector 220 Occ=0.000000D+00 E= 8.786343D+00 MO Center= -2.5D-01, -7.6D-01, -7.2D-04, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.093376 1 C s 6 5.480313 1 C s 97 3.891905 4 C s 18 -3.039851 1 C dxx 23 -3.039742 1 C dzz 21 -3.007159 1 C dyy 24 -2.931247 1 C dxx 27 -2.909114 1 C dyy 29 -2.859477 1 C dzz 93 1.940486 4 C s Vector 221 Occ=0.000000D+00 E= 8.860151D+00 MO Center= -1.3D-01, 1.0D+00, -6.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.724783 4 C s 93 5.432077 4 C s 159 -3.632554 6 N s 114 -3.150120 4 C dyy 188 3.156583 7 N s 108 -3.017514 4 C dyy 110 -2.990104 4 C dzz 105 -2.959572 4 C dxx 116 -2.784442 4 C dzz 111 -2.755471 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.272823D+01 MO Center= 1.0D+00, -2.2D-01, 1.2D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.108212 7 N s 155 -5.850487 6 N s 188 -5.006875 7 N s 180 4.949106 7 N s 159 4.457562 6 N s 151 -3.841663 6 N s 14 2.767870 1 C s 197 -2.512908 7 N dzz 192 -2.499318 7 N dxx 101 -2.442995 4 C s Vector 223 Occ=0.000000D+00 E= 1.280945D+01 MO Center= -9.9D-01, 1.6D-01, -1.2D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.560494 3 N s 64 6.501339 3 N s 81 -3.287311 3 N dzz 79 -3.243953 3 N dyy 76 -3.217221 3 N dxx 82 -3.015377 3 N dxx 85 -2.928218 3 N dyy 87 -2.802096 3 N dzz 60 -1.891845 3 N s 72 -1.830176 3 N s Vector 224 Occ=0.000000D+00 E= 1.287878D+01 MO Center= 1.0D+00, 3.5D-02, 1.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.273403 6 N s 155 5.212191 6 N s 180 4.621815 7 N s 184 4.025515 7 N s 166 -2.565721 6 N dyy 168 -2.520579 6 N dzz 163 -2.478947 6 N dxx 172 -2.177685 6 N dyy 195 -2.140649 7 N dyy 169 -2.119971 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.768202D+01 MO Center= -7.6D-01, -1.3D+00, -6.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 6.919048 2 O s 39 5.944737 2 O s 122 3.394488 5 O s 47 -3.008074 2 O dxx 50 -2.999800 2 O dyy 52 -3.003971 2 O dzz 126 2.690780 5 O s 56 -2.538625 2 O dyy 53 -2.520635 2 O dxx 58 -2.524902 2 O dzz Vector 226 Occ=0.000000D+00 E= 1.776191D+01 MO Center= -4.6D-01, 1.6D+00, -9.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.413728 5 O s 122 6.726735 5 O s 39 -3.684096 2 O s 35 -3.213847 2 O s 137 -3.014392 5 O dyy 134 -2.994164 5 O dxx 139 -3.000606 5 O dzz 140 -2.650800 5 O dxx 99 -2.631287 4 C py 145 -2.638509 5 O dzz Vector 227 Occ=0.000000D+00 E= 3.575996D+01 MO Center= -1.1D-01, 1.2D+00, -7.3D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.359776 4 C s 93 5.148352 4 C s 89 -4.549701 4 C s 159 -3.930184 6 N s 111 -3.367641 4 C dxx 116 -3.366750 4 C dzz 114 -3.272523 4 C dyy 188 3.089086 7 N s 110 -2.867982 4 C dzz 105 -2.773682 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.585086D+01 MO Center= -2.6D-01, -9.4D-01, 7.1D-03, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.766997 1 C s 6 5.284479 1 C s 2 -4.561459 1 C s 29 -3.360938 1 C dzz 27 -3.287805 1 C dyy 24 -3.193145 1 C dxx 97 3.092076 4 C s 188 -2.987900 7 N s 23 -2.877190 1 C dzz 18 -2.756589 1 C dxx Vector 229 Occ=0.000000D+00 E= 5.020637D+01 MO Center= 6.8D-01, -3.2D-01, 7.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.843329 7 N s 180 4.151714 7 N s 176 -3.455996 7 N s 188 -3.430211 7 N s 68 3.329608 3 N s 155 3.058024 6 N s 151 2.625651 6 N s 201 -2.144034 7 N dyy 147 -2.103398 6 N s 203 -2.087626 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.114648D+01 MO Center= 6.8D-01, -2.0D-02, 7.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -6.958507 7 N s 155 6.672039 6 N s 188 5.320861 7 N s 159 -4.713073 6 N s 68 4.212690 3 N s 147 -2.977930 6 N s 180 -2.954878 7 N s 151 2.895406 6 N s 176 2.792848 7 N s 101 2.738932 4 C s Vector 231 Occ=0.000000D+00 E= 5.130352D+01 MO Center= -2.8D-01, 3.1D-01, -3.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.559537 3 N s 155 -5.006677 6 N s 64 3.971586 3 N s 159 3.929038 6 N s 60 -3.665243 3 N s 151 -2.851618 6 N s 82 -2.747639 3 N dxx 72 -2.643396 3 N s 147 2.633467 6 N s 85 -2.561712 3 N dyy Vector 232 Occ=0.000000D+00 E= 6.702221D+01 MO Center= -4.6D-01, 1.5D+00, -9.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.538605 5 O s 122 4.568706 5 O s 118 -3.875963 5 O s 35 2.418604 2 O s 117 2.427046 5 O s 39 2.395197 2 O s 140 -2.280833 5 O dxx 145 -2.275517 5 O dzz 143 -2.218986 5 O dyy 134 -2.087160 5 O dxx Vector 233 Occ=0.000000D+00 E= 6.740816D+01 MO Center= -7.6D-01, -1.3D+00, -6.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.520800 2 O s 35 4.604101 2 O s 126 -4.257318 5 O s 31 -3.910502 2 O s 184 -2.952130 7 N s 30 2.434624 2 O s 43 -2.404830 2 O s 53 -2.337867 2 O dxx 56 -2.343752 2 O dyy 58 -2.338750 2 O dzz center of mass -------------- x = -0.16970164 y = 0.09621118 z = -0.02255903 moments of inertia (a.u.) ------------------ 801.410071568451 -58.971717709655 -24.082060995208 -58.971717709655 241.747675733170 19.254742255210 -24.082060995208 19.254742255210 1034.532248093217 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.136057 4.410160 4.410160 -8.956377 1 0 1 0 -1.313590 -2.398207 -2.398207 3.482825 1 0 0 1 0.266194 0.530132 0.530132 -0.794070 2 2 0 0 -25.426656 -79.959673 -79.959673 134.492689 2 1 1 0 3.261439 -15.122925 -15.122925 33.507289 2 1 0 1 0.192520 -6.545180 -6.545180 13.282880 2 0 2 0 -34.022716 -224.366866 -224.366866 414.711015 2 0 1 1 -1.992477 5.174539 5.174539 -12.341556 2 0 0 2 -29.486769 -16.190245 -16.190245 2.893721 Line search: step= 1.00 grad=-9.1D-04 hess= 5.3D-04 energy= -392.704911 mode=downhill new step= 0.86 predicted energy= -392.704921 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 12 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.26527957 -1.00177616 0.01478103 2 O 8.0000 -0.85106735 -2.17261272 -0.04430102 3 N 7.0000 -1.00205578 0.15885945 -0.11353355 4 C 6.0000 -0.10711736 1.24057983 -0.07745790 5 O 8.0000 -0.35964413 2.43245712 -0.10142323 6 N 7.0000 1.09319723 0.60106502 0.11351935 7 N 7.0000 0.99063891 -0.77984365 0.11837974 8 H 1.0000 -0.40301585 -2.77173788 0.54129687 9 H 1.0000 -1.98834502 0.23984172 -0.29586020 10 H 1.0000 1.99169485 1.05341539 0.11224771 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.3784511890 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -8.9710527457 3.5785026150 -0.6720093329 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 1294.4 Time prior to 1st pass: 1294.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7048886222 -6.95D+02 1.38D-04 4.04D-04 1301.8 d= 0,ls=0.0,diis 2 -392.7049470401 -5.84D-05 1.94D-05 1.04D-05 1309.1 d= 0,ls=0.0,diis 3 -392.7049492581 -2.22D-06 5.24D-06 3.99D-06 1316.5 d= 0,ls=0.0,diis 4 -392.7049496100 -3.52D-07 2.63D-06 6.02D-07 1323.8 Total DFT energy = -392.704949610009 One electron energy = -1133.869766666652 Coulomb energy = 488.605070786213 Exchange-Corr. energy = -49.818704918596 Nuclear repulsion energy = 302.378451189026 Numeric. integr. density = 51.999992452239 Total iterative time = 29.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970339D+01 MO Center= -8.5D-01, -2.2D+00, -4.4D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553966 2 O s 31 0.464430 2 O s 39 0.025389 2 O s Vector 2 Occ=2.000000D+00 E=-1.960200D+01 MO Center= -3.6D-01, 2.4D+00, -1.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553967 5 O s 118 0.464558 5 O s 126 0.028207 5 O s Vector 3 Occ=2.000000D+00 E=-1.482503D+01 MO Center= 1.1D+00, 6.0D-01, 1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560332 6 N s 147 0.458896 6 N s 155 0.038848 6 N s Vector 4 Occ=2.000000D+00 E=-1.481960D+01 MO Center= -1.0D+00, 1.6D-01, -1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560317 3 N s 60 0.458915 3 N s 68 0.036933 3 N s Vector 5 Occ=2.000000D+00 E=-1.479327D+01 MO Center= 9.9D-01, -7.8D-01, 1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560342 7 N s 176 0.458855 7 N s 184 0.041282 7 N s 188 -0.028752 7 N s Vector 6 Occ=2.000000D+00 E=-1.069452D+01 MO Center= -2.7D-01, -1.0D+00, 1.5D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566470 1 C s 2 0.453248 1 C s 10 0.069164 1 C s 6 0.027851 1 C s Vector 7 Occ=2.000000D+00 E=-1.069198D+01 MO Center= -1.1D-01, 1.2D+00, -7.7D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566525 4 C s 89 0.453271 4 C s 97 0.067800 4 C s 93 0.026716 4 C s Vector 8 Occ=2.000000D+00 E=-1.267965D+00 MO Center= -5.0D-01, -1.6D+00, 3.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.432858 2 O s 39 0.269380 2 O s 6 0.206156 1 C s 31 -0.148300 2 O s 64 0.127462 3 N s 180 0.127653 7 N s 151 0.101695 6 N s 10 0.095143 1 C s 30 -0.095481 2 O s 2 -0.087514 1 C s Vector 9 Occ=2.000000D+00 E=-1.208132D+00 MO Center= 4.7D-03, 2.4D-01, 3.4D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.253307 6 N s 35 0.231258 2 O s 93 -0.212219 4 C s 122 -0.207356 5 O s 64 -0.181406 3 N s 39 0.171475 2 O s 180 -0.161509 7 N s 126 -0.155552 5 O s 97 -0.092786 4 C s 89 0.088972 4 C s Vector 10 Occ=2.000000D+00 E=-1.141967D+00 MO Center= -4.4D-02, 1.3D+00, -4.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.408144 5 O s 126 0.274374 5 O s 180 -0.198050 7 N s 151 -0.152026 6 N s 118 -0.140517 5 O s 93 0.128020 4 C s 95 0.112067 4 C py 35 0.104232 2 O s 91 0.094297 4 C py 117 -0.090750 5 O s Vector 11 Occ=2.000000D+00 E=-1.043787D+00 MO Center= -3.6D-01, 1.3D-01, -5.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.425426 3 N s 151 -0.228904 6 N s 68 0.184023 3 N s 180 -0.166933 7 N s 60 -0.145513 3 N s 155 -0.121538 6 N s 184 -0.094662 7 N s 59 -0.093729 3 N s 122 -0.080560 5 O s 147 0.080652 6 N s Vector 12 Occ=2.000000D+00 E=-9.401854D-01 MO Center= 5.4D-01, -5.5D-03, 5.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.303447 6 N s 180 -0.293544 7 N s 6 -0.218246 1 C s 155 0.144987 6 N s 122 -0.141243 5 O s 93 0.134586 4 C s 184 -0.122720 7 N s 35 0.109814 2 O s 147 -0.102099 6 N s 181 0.100370 7 N px Vector 13 Occ=2.000000D+00 E=-7.754118D-01 MO Center= -2.7D-01, -6.7D-01, 2.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.202984 2 O py 93 -0.183988 4 C s 6 0.164436 1 C s 66 -0.151533 3 N py 33 0.137030 2 O py 7 -0.131722 1 C px 41 0.128772 2 O py 152 0.120755 6 N px 205 -0.116486 8 H s 151 0.112396 6 N s Vector 14 Occ=2.000000D+00 E=-7.563639D-01 MO Center= -1.8D-01, -6.0D-02, -1.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.214042 1 C s 93 0.189117 4 C s 65 0.163432 3 N px 180 -0.161465 7 N s 152 -0.148803 6 N px 215 -0.148234 9 H s 64 -0.137885 3 N s 68 -0.123762 3 N s 37 0.122347 2 O py 61 0.113258 3 N px Vector 15 Occ=2.000000D+00 E=-6.663950D-01 MO Center= -4.2D-01, -4.3D-01, -2.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.208396 1 C py 66 -0.187846 3 N py 93 -0.160273 4 C s 4 0.135586 1 C py 182 0.127730 7 N py 37 -0.125863 2 O py 62 -0.123496 3 N py 126 0.123648 5 O s 122 0.121200 5 O s 65 0.118864 3 N px Vector 16 Occ=2.000000D+00 E=-6.412881D-01 MO Center= 4.9D-02, -5.8D-01, 4.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.186195 6 N py 37 -0.143711 2 O py 38 0.138319 2 O pz 6 0.128792 1 C s 182 -0.127492 7 N py 205 0.127832 8 H s 39 -0.126387 2 O s 149 0.122412 6 N py 66 -0.114641 3 N py 181 -0.112179 7 N px Vector 17 Occ=2.000000D+00 E=-5.965229D-01 MO Center= -2.0D-01, 2.1D-03, -3.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.168883 4 C px 152 -0.149895 6 N px 65 -0.143686 3 N px 215 0.134673 9 H s 9 -0.124449 1 C pz 67 -0.124747 3 N pz 38 -0.116769 2 O pz 90 0.111820 4 C px 154 -0.101571 6 N pz 148 -0.099587 6 N px Vector 18 Occ=2.000000D+00 E=-5.926099D-01 MO Center= 1.2D-01, 1.1D-01, -1.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.192468 6 N px 65 0.169352 3 N px 225 0.157449 10 H s 148 0.129029 6 N px 9 -0.124409 1 C pz 61 0.112135 3 N px 96 -0.110205 4 C pz 69 0.105017 3 N px 94 -0.104699 4 C px 224 0.102195 10 H s Vector 19 Occ=2.000000D+00 E=-5.351906D-01 MO Center= -4.1D-01, -3.7D-01, -8.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.191423 2 O px 39 -0.190478 2 O s 38 0.186354 2 O pz 40 0.144259 2 O px 124 0.144771 5 O py 42 0.141598 2 O pz 126 0.137610 5 O s 32 0.131083 2 O px 35 -0.129510 2 O s 34 0.126327 2 O pz Vector 20 Occ=2.000000D+00 E=-5.245042D-01 MO Center= -3.2D-01, 1.4D+00, -5.4D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.267645 5 O s 124 0.260207 5 O py 122 0.202061 5 O s 120 0.183905 5 O py 95 -0.170420 4 C py 93 -0.167759 4 C s 128 0.164375 5 O py 38 -0.155740 2 O pz 42 -0.129612 2 O pz 91 -0.111934 4 C py Vector 21 Occ=2.000000D+00 E=-4.877776D-01 MO Center= -5.2D-01, -8.9D-01, -1.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.308684 2 O px 40 0.263393 2 O px 32 0.208455 2 O px 39 -0.126337 2 O s 42 -0.108623 2 O pz 124 -0.108849 5 O py 38 -0.106481 2 O pz 9 -0.104568 1 C pz 125 0.098931 5 O pz 96 0.097826 4 C pz Vector 22 Occ=2.000000D+00 E=-4.304548D-01 MO Center= 2.6D-01, 3.6D-01, -1.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.222999 5 O pz 183 -0.202595 7 N pz 129 0.190611 5 O pz 187 -0.164877 7 N pz 154 -0.161823 6 N pz 121 0.149410 5 O pz 96 0.136840 4 C pz 158 -0.137204 6 N pz 179 -0.130677 7 N pz 38 0.125792 2 O pz Vector 23 Occ=2.000000D+00 E=-4.230726D-01 MO Center= 7.3D-01, -2.0D-01, 1.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.243405 7 N px 180 0.229838 7 N s 184 0.213347 7 N s 185 0.200940 7 N px 177 0.171278 7 N px 182 -0.159035 7 N py 123 0.145185 5 O px 6 -0.135022 1 C s 186 -0.134481 7 N py 127 0.123850 5 O px Vector 24 Occ=2.000000D+00 E=-3.940332D-01 MO Center= -4.6D-01, 1.3D-01, -4.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.320461 3 N pz 71 0.291709 3 N pz 63 0.206506 3 N pz 154 -0.188691 6 N pz 158 -0.171916 6 N pz 38 -0.139218 2 O pz 42 -0.129802 2 O pz 125 -0.128902 5 O pz 150 -0.121115 6 N pz 129 -0.111169 5 O pz Vector 25 Occ=2.000000D+00 E=-3.538696D-01 MO Center= -1.3D-01, 1.6D+00, -5.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.362725 5 O px 127 0.330236 5 O px 119 0.246246 5 O px 159 -0.175275 6 N s 184 -0.156486 7 N s 112 0.142101 4 C dxy 66 0.128552 3 N py 182 0.106708 7 N py 153 -0.092046 6 N py 181 -0.091908 7 N px Vector 26 Occ=2.000000D+00 E=-2.921913D-01 MO Center= 3.0D-01, 3.4D-01, 3.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.245263 6 N pz 154 0.236054 6 N pz 183 -0.223457 7 N pz 125 -0.222175 5 O pz 187 -0.218849 7 N pz 129 -0.206406 5 O pz 9 -0.168951 1 C pz 13 -0.160984 1 C pz 150 0.154219 6 N pz 121 -0.149301 5 O pz Vector 27 Occ=0.000000D+00 E=-1.367523D-02 MO Center= -8.4D-01, -2.4D+00, 7.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 -1.723294 8 H s 101 1.602683 4 C s 188 1.496098 7 N s 16 -1.383001 1 C py 14 -1.217419 1 C s 72 1.088042 3 N s 217 -0.897504 9 H s 103 -0.541641 4 C py 73 -0.371612 3 N px 227 -0.346832 10 H s Vector 28 Occ=0.000000D+00 E= 6.172477D-03 MO Center= 1.6D-01, -1.8D-01, 2.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -1.483210 10 H s 207 1.461386 8 H s 217 -1.385680 9 H s 188 1.023315 7 N s 16 0.896202 1 C py 160 0.682863 6 N px 73 -0.539302 3 N px 161 0.533363 6 N py 226 -0.511406 10 H s 72 0.438758 3 N s Vector 29 Occ=0.000000D+00 E= 1.178412D-02 MO Center= 2.4D-01, 4.6D-01, -9.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.165667 9 H s 227 -2.158984 10 H s 188 1.880350 7 N s 14 -1.505847 1 C s 73 1.503749 3 N px 160 1.500472 6 N px 101 1.247440 4 C s 159 -1.214104 6 N s 16 -0.787314 1 C py 216 0.756761 9 H s Vector 30 Occ=0.000000D+00 E= 4.090810D-02 MO Center= -2.7D-01, -6.0D-01, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.128777 1 C py 14 1.708753 1 C s 17 1.418054 1 C pz 72 -1.298279 3 N s 97 0.965669 4 C s 104 0.853254 4 C pz 101 -0.836192 4 C s 103 0.816957 4 C py 160 0.816248 6 N px 75 -0.722189 3 N pz Vector 31 Occ=0.000000D+00 E= 4.973597D-02 MO Center= 3.8D-03, -2.4D-01, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.926087 1 C s 101 4.911298 4 C s 72 -3.112382 3 N s 188 -3.007828 7 N s 10 1.834123 1 C s 97 1.643327 4 C s 159 -1.540488 6 N s 217 -1.503862 9 H s 227 -1.429543 10 H s 73 -1.342323 3 N px Vector 32 Occ=0.000000D+00 E= 5.932206D-02 MO Center= -9.6D-01, 6.5D-01, -2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 2.829744 4 C py 15 2.711477 1 C px 16 2.177021 1 C py 130 -2.010912 5 O s 101 -1.983465 4 C s 188 -1.881161 7 N s 72 1.791368 3 N s 159 1.789072 6 N s 43 1.294518 2 O s 207 1.235425 8 H s Vector 33 Occ=0.000000D+00 E= 6.162076D-02 MO Center= 4.1D-01, -2.3D-01, -1.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.936533 7 N s 15 -3.982727 1 C px 72 -2.379094 3 N s 16 2.174845 1 C py 159 -2.154674 6 N s 101 1.821826 4 C s 217 -1.715514 9 H s 130 -1.597344 5 O s 102 1.558985 4 C px 103 1.300972 4 C py Vector 34 Occ=0.000000D+00 E= 6.571803D-02 MO Center= -1.3D-01, -5.8D-01, 4.9D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.095349 1 C s 72 -2.434871 3 N s 101 1.815171 4 C s 103 -1.644409 4 C py 43 -1.503236 2 O s 207 -1.440488 8 H s 10 1.166536 1 C s 159 -1.058556 6 N s 130 0.916827 5 O s 206 0.856939 8 H s Vector 35 Occ=0.000000D+00 E= 8.003083D-02 MO Center= -2.8D-01, 2.9D-01, 3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -3.979937 4 C s 14 3.841851 1 C s 16 3.193073 1 C py 72 -1.890762 3 N s 104 -1.655368 4 C pz 188 -1.521608 7 N s 159 1.502808 6 N s 17 1.487574 1 C pz 103 1.183484 4 C py 190 -0.782784 7 N py Vector 36 Occ=0.000000D+00 E= 8.652124D-02 MO Center= -1.5D-01, 8.3D-01, -6.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.618674 1 C py 72 -2.188490 3 N s 43 1.800520 2 O s 104 -1.752037 4 C pz 207 1.527056 8 H s 14 -1.401885 1 C s 130 1.400272 5 O s 103 -1.212209 4 C py 101 -1.079745 4 C s 188 0.975482 7 N s Vector 37 Occ=0.000000D+00 E= 9.937028D-02 MO Center= -1.5D-01, -2.7D-01, 3.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.476164 7 N s 14 6.083860 1 C s 72 6.038398 3 N s 101 -5.908182 4 C s 159 4.642592 6 N s 103 3.824010 4 C py 207 -3.125510 8 H s 102 2.963535 4 C px 16 -2.910139 1 C py 43 -2.375423 2 O s Vector 38 Occ=0.000000D+00 E= 1.088336D-01 MO Center= -1.9D-01, 9.2D-01, 1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.076906 6 N s 14 7.676898 1 C s 101 -6.843502 4 C s 102 -6.741866 4 C px 72 -3.838410 3 N s 217 -3.261749 9 H s 227 3.100277 10 H s 15 -2.571545 1 C px 103 2.506465 4 C py 43 -2.051035 2 O s Vector 39 Occ=0.000000D+00 E= 1.197725D-01 MO Center= 1.4D-01, -8.3D-01, 1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.622063 4 C s 14 -17.064410 1 C s 188 14.156797 7 N s 159 -11.142909 6 N s 16 -10.921064 1 C py 103 -7.799035 4 C py 190 3.595361 7 N py 161 3.418727 6 N py 207 -3.290145 8 H s 43 -2.859461 2 O s Vector 40 Occ=0.000000D+00 E= 1.348072D-01 MO Center= 3.5D-02, -3.2D-03, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.220615 4 C s 14 -4.619087 1 C s 16 -3.116409 1 C py 73 -2.174002 3 N px 103 -2.037938 4 C py 160 -1.309247 6 N px 10 1.034130 1 C s 162 -0.892503 6 N pz 75 0.881878 3 N pz 216 -0.860187 9 H s Vector 41 Occ=0.000000D+00 E= 1.399261D-01 MO Center= -2.6D+00, 1.9D-01, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.349751 6 N s 14 8.011908 1 C s 73 -6.269731 3 N px 16 6.130974 1 C py 101 -5.979082 4 C s 188 -5.176065 7 N s 217 -4.791286 9 H s 72 -3.891757 3 N s 10 3.140372 1 C s 103 2.960236 4 C py Vector 42 Occ=0.000000D+00 E= 1.450943D-01 MO Center= 1.2D+00, 6.0D-01, 3.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.947529 1 C s 101 -8.132420 4 C s 188 5.458209 7 N s 161 4.932397 6 N py 159 -4.895660 6 N s 160 3.687468 6 N px 190 2.886037 7 N py 103 2.644664 4 C py 227 -2.610223 10 H s 74 2.298673 3 N py Vector 43 Occ=0.000000D+00 E= 1.534032D-01 MO Center= 1.7D+00, 4.4D-01, 2.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.223722 4 C s 188 -7.154586 7 N s 159 5.798900 6 N s 160 3.933132 6 N px 190 -3.590209 7 N py 227 -3.318569 10 H s 14 -3.042739 1 C s 161 -2.641500 6 N py 73 2.605364 3 N px 10 2.045841 1 C s Vector 44 Occ=0.000000D+00 E= 1.665111D-01 MO Center= -1.9D-01, -9.4D-01, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.446676 4 C s 16 -9.617591 1 C py 159 -7.294563 6 N s 188 5.630432 7 N s 14 -5.494127 1 C s 103 -4.263924 4 C py 190 3.837765 7 N py 10 3.644905 1 C s 207 -3.077985 8 H s 160 -2.513766 6 N px Vector 45 Occ=0.000000D+00 E= 1.874318D-01 MO Center= 2.0D-01, -7.8D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.653532 4 C s 14 -3.654706 1 C s 188 -2.660838 7 N s 10 -2.263594 1 C s 103 -2.202196 4 C py 190 -2.176863 7 N py 102 -2.058629 4 C px 74 -2.005219 3 N py 159 1.607569 6 N s 16 -1.257914 1 C py Vector 46 Occ=0.000000D+00 E= 1.898450D-01 MO Center= 5.7D-01, -4.6D-01, -1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.692701 4 C s 159 -3.219942 6 N s 10 -3.058552 1 C s 189 -2.861573 7 N px 188 2.810233 7 N s 15 2.501429 1 C px 160 2.364299 6 N px 101 2.174324 4 C s 206 -2.016652 8 H s 43 1.855870 2 O s Vector 47 Occ=0.000000D+00 E= 2.036890D-01 MO Center= 5.6D-01, -7.3D-01, 5.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -2.526131 4 C s 43 2.463265 2 O s 191 -2.307368 7 N pz 72 2.223951 3 N s 162 2.187268 6 N pz 16 1.378059 1 C py 189 1.339188 7 N px 46 1.246014 2 O pz 97 -1.142480 4 C s 188 -1.137710 7 N s Vector 48 Occ=0.000000D+00 E= 2.090068D-01 MO Center= -3.7D-01, -8.7D-02, 8.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.385756 4 C s 72 -10.822943 3 N s 159 -7.414658 6 N s 97 4.430482 4 C s 16 -3.904260 1 C py 103 -3.490125 4 C py 10 2.952709 1 C s 43 -2.208431 2 O s 207 -1.872933 8 H s 190 1.854080 7 N py Vector 49 Occ=0.000000D+00 E= 2.225260D-01 MO Center= -2.0D-01, -4.9D-01, -5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.929216 1 C s 16 5.277640 1 C py 72 -4.308367 3 N s 188 -3.433881 7 N s 97 2.804190 4 C s 10 2.659551 1 C s 159 -2.297343 6 N s 206 2.303463 8 H s 17 -2.176761 1 C pz 75 1.910407 3 N pz Vector 50 Occ=0.000000D+00 E= 2.308862D-01 MO Center= -3.4D-01, -2.1D-01, -1.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.625471 1 C s 74 5.614059 3 N py 16 5.106579 1 C py 101 -3.963367 4 C s 15 -3.896144 1 C px 190 -3.668328 7 N py 160 3.188917 6 N px 102 2.777296 4 C px 103 1.923311 4 C py 72 -1.817554 3 N s Vector 51 Occ=0.000000D+00 E= 2.405926D-01 MO Center= -2.4D-01, -5.5D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.900894 6 N s 72 -5.547597 3 N s 101 -3.532829 4 C s 226 -3.102860 10 H s 190 -2.829931 7 N py 16 2.361372 1 C py 102 -2.239974 4 C px 17 -1.977086 1 C pz 189 -1.862044 7 N px 206 1.861405 8 H s Vector 52 Occ=0.000000D+00 E= 2.484129D-01 MO Center= -1.9D-01, -1.1D+00, 3.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.033895 1 C s 159 -7.180512 6 N s 188 6.709985 7 N s 161 6.257682 6 N py 16 6.145174 1 C py 10 4.884426 1 C s 101 -4.699520 4 C s 73 -3.624354 3 N px 15 3.579912 1 C px 72 -2.956678 3 N s Vector 53 Occ=0.000000D+00 E= 2.592206D-01 MO Center= -3.3D-01, -6.2D-01, 4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.900622 6 N s 188 -10.463243 7 N s 101 -8.895397 4 C s 14 7.980668 1 C s 16 7.780459 1 C py 190 -7.528323 7 N py 72 -5.266114 3 N s 43 -4.056113 2 O s 161 -3.274390 6 N py 10 3.091160 1 C s Vector 54 Occ=0.000000D+00 E= 2.693023D-01 MO Center= 5.3D-02, 1.8D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 -4.851360 3 N px 216 -4.596005 9 H s 14 4.473438 1 C s 226 -4.022282 10 H s 10 3.111590 1 C s 160 2.851262 6 N px 74 2.737347 3 N py 97 2.729768 4 C s 188 -2.603230 7 N s 159 2.512550 6 N s Vector 55 Occ=0.000000D+00 E= 2.776014D-01 MO Center= -3.1D-01, -1.5D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.279397 6 N s 14 6.842066 1 C s 101 -6.438510 4 C s 72 -4.988755 3 N s 206 4.485966 8 H s 216 4.171156 9 H s 73 4.095234 3 N px 97 -3.366041 4 C s 43 -3.270901 2 O s 74 2.825470 3 N py Vector 56 Occ=0.000000D+00 E= 2.878619D-01 MO Center= 8.6D-02, 4.9D-01, -3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.415892 7 N s 159 -20.340909 6 N s 14 -9.527734 1 C s 101 8.694046 4 C s 190 7.299742 7 N py 161 6.954411 6 N py 10 -3.536381 1 C s 160 3.313309 6 N px 74 -3.018731 3 N py 184 -2.911854 7 N s Vector 57 Occ=0.000000D+00 E= 2.973177D-01 MO Center= -1.5D-01, -1.1D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.421942 3 N s 161 -6.328076 6 N py 102 4.886735 4 C px 216 -4.826987 9 H s 188 -4.730089 7 N s 101 4.453263 4 C s 43 -4.342136 2 O s 14 -3.884769 1 C s 73 -3.717590 3 N px 189 -3.289926 7 N px Vector 58 Occ=0.000000D+00 E= 3.058076D-01 MO Center= -2.0D-01, -2.4D-01, -1.7D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.069336 3 N s 188 6.987152 7 N s 101 -6.511145 4 C s 190 5.196942 7 N py 161 4.258204 6 N py 14 3.789650 1 C s 43 -3.638821 2 O s 97 -3.422316 4 C s 159 -3.251199 6 N s 16 -2.757561 1 C py Vector 59 Occ=0.000000D+00 E= 3.225564D-01 MO Center= -3.7D-01, 1.6D+00, 2.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -5.510710 7 N s 159 5.018121 6 N s 104 3.338025 4 C pz 43 2.939052 2 O s 17 -2.763789 1 C pz 133 -2.460879 5 O pz 16 2.354976 1 C py 190 -2.306915 7 N py 206 -2.170967 8 H s 161 -2.049760 6 N py Vector 60 Occ=0.000000D+00 E= 3.330697D-01 MO Center= 1.6D-01, 3.3D-01, 8.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.820416 7 N s 72 -8.430687 3 N s 73 -7.927363 3 N px 160 -5.195117 6 N px 216 -4.454313 9 H s 226 4.050504 10 H s 14 -3.919086 1 C s 101 3.742254 4 C s 217 -3.049829 9 H s 190 2.924609 7 N py Vector 61 Occ=0.000000D+00 E= 3.399264D-01 MO Center= -3.0D-02, 1.1D+00, -6.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 30.017352 6 N s 188 -26.763994 7 N s 14 10.782929 1 C s 101 -10.567065 4 C s 190 -8.405058 7 N py 161 -7.061226 6 N py 103 5.578692 4 C py 97 -4.732705 4 C s 102 -3.785203 4 C px 226 -3.608341 10 H s Vector 62 Occ=0.000000D+00 E= 3.449618D-01 MO Center= 9.1D-03, 2.0D+00, -5.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 24.227004 6 N s 101 -23.655771 4 C s 14 22.468985 1 C s 188 -21.741589 7 N s 103 11.349275 4 C py 16 11.202821 1 C py 97 -6.090973 4 C s 161 -6.067852 6 N py 160 -5.989802 6 N px 190 -5.230991 7 N py Vector 63 Occ=0.000000D+00 E= 3.568165D-01 MO Center= 2.3D-01, 3.6D-01, -8.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 23.036933 6 N s 188 -21.273556 7 N s 101 -19.847731 4 C s 14 16.339460 1 C s 16 13.964588 1 C py 190 -9.900385 7 N py 103 7.717241 4 C py 161 -7.218209 6 N py 130 7.020462 5 O s 72 -5.556439 3 N s Vector 64 Occ=0.000000D+00 E= 3.732653D-01 MO Center= -2.3D-01, -9.0D-01, 2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.061438 2 O s 188 -11.202154 7 N s 160 -5.892003 6 N px 101 -5.682574 4 C s 159 5.505073 6 N s 97 -5.223207 4 C s 16 3.933192 1 C py 74 3.631879 3 N py 226 3.553111 10 H s 189 3.297193 7 N px Vector 65 Occ=0.000000D+00 E= 3.871886D-01 MO Center= -2.0D-01, -3.8D-02, 8.4D-03, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.858372 3 N s 160 7.917956 6 N px 10 -7.191383 1 C s 159 -6.993883 6 N s 73 6.433861 3 N px 101 -5.954723 4 C s 226 -4.805889 10 H s 16 3.819127 1 C py 184 3.640390 7 N s 102 3.108659 4 C px Vector 66 Occ=0.000000D+00 E= 3.996740D-01 MO Center= -5.3D-01, 1.3D+00, -7.3D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.138338 5 O s 74 -5.686252 3 N py 188 -4.787771 7 N s 43 -4.476666 2 O s 97 -4.379052 4 C s 132 -3.764952 5 O py 161 -3.189947 6 N py 72 2.088284 3 N s 45 -2.037825 2 O py 73 2.026708 3 N px Vector 67 Occ=0.000000D+00 E= 4.704716D-01 MO Center= -4.2D-01, 1.0D-02, -1.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.271704 6 N s 216 -6.015435 9 H s 101 -5.111337 4 C s 73 -4.687764 3 N px 130 4.020222 5 O s 12 3.309598 1 C py 99 -3.040745 4 C py 43 2.891563 2 O s 188 -2.847992 7 N s 16 2.689304 1 C py Vector 68 Occ=0.000000D+00 E= 5.005372D-01 MO Center= 7.4D-02, 4.3D-02, -7.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 14.722402 6 N s 188 -13.174426 7 N s 10 8.444292 1 C s 97 -7.629133 4 C s 101 -6.392171 4 C s 14 6.116432 1 C s 190 -5.276381 7 N py 161 -4.141727 6 N py 130 3.528633 5 O s 226 -3.133979 10 H s Vector 69 Occ=0.000000D+00 E= 5.174070D-01 MO Center= -2.9D-01, -1.1D+00, 2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.321046 6 N s 10 8.553181 1 C s 188 -7.966859 7 N s 97 -7.602842 4 C s 43 -3.800188 2 O s 190 -3.470485 7 N py 101 -3.429135 4 C s 130 3.239654 5 O s 14 3.112753 1 C s 226 -3.092075 10 H s Vector 70 Occ=0.000000D+00 E= 5.408796D-01 MO Center= -1.9D-02, -4.3D-02, -3.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.277089 4 C s 159 -8.882133 6 N s 10 8.297545 1 C s 101 7.349305 4 C s 72 -5.001968 3 N s 93 -3.550785 4 C s 188 3.009925 7 N s 99 -2.557948 4 C py 190 2.502681 7 N py 6 -2.257591 1 C s Vector 71 Occ=0.000000D+00 E= 5.442117D-01 MO Center= -2.6D-01, -7.5D-01, 2.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.131286 1 C s 188 -6.434342 7 N s 97 5.108782 4 C s 14 4.419016 1 C s 159 4.426488 6 N s 11 3.874519 1 C px 73 -3.841674 3 N px 184 -3.428660 7 N s 216 -3.211933 9 H s 74 -2.657414 3 N py Vector 72 Occ=0.000000D+00 E= 5.688436D-01 MO Center= -1.6D-01, -6.8D-01, 2.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 17.470201 1 C s 72 -8.448271 3 N s 14 6.994084 1 C s 97 6.629321 4 C s 188 -6.087967 7 N s 6 -4.825087 1 C s 68 -3.867165 3 N s 159 3.783494 6 N s 12 3.551302 1 C py 16 3.273223 1 C py Vector 73 Occ=0.000000D+00 E= 6.007372D-01 MO Center= 2.7D-01, -4.1D-01, 1.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.018349 3 N s 68 5.986419 3 N s 188 5.303631 7 N s 99 5.097640 4 C py 10 -4.800213 1 C s 14 -4.616096 1 C s 155 3.693790 6 N s 130 -3.537410 5 O s 12 -3.354388 1 C py 16 -3.199256 1 C py Vector 74 Occ=0.000000D+00 E= 6.131603D-01 MO Center= 9.9D-02, -3.3D-01, 1.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.076854 7 N s 97 9.822401 4 C s 159 -8.970243 6 N s 101 7.687062 4 C s 14 -6.884775 1 C s 10 -5.341249 1 C s 72 4.312658 3 N s 160 4.130381 6 N px 16 -4.074901 1 C py 190 3.911616 7 N py Vector 75 Occ=0.000000D+00 E= 6.337250D-01 MO Center= -2.3D-01, -4.9D-01, -4.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.945672 4 C s 72 -8.515172 3 N s 68 -5.561765 3 N s 16 5.007197 1 C py 99 -4.968927 4 C py 159 -4.059101 6 N s 188 3.988368 7 N s 10 -3.463463 1 C s 43 3.089144 2 O s 155 -3.080170 6 N s Vector 76 Occ=0.000000D+00 E= 6.489776D-01 MO Center= -1.4D-01, 7.8D-01, 2.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -6.659710 4 C s 10 6.173648 1 C s 188 -5.225971 7 N s 159 4.424112 6 N s 99 3.914392 4 C py 43 -3.326434 2 O s 161 -3.029930 6 N py 160 -2.703661 6 N px 155 2.561193 6 N s 226 2.467975 10 H s Vector 77 Occ=0.000000D+00 E= 6.582041D-01 MO Center= -1.8D-01, 9.6D-01, -1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.639577 6 N s 97 -8.280694 4 C s 216 6.807811 9 H s 102 -5.616562 4 C px 72 -5.528878 3 N s 73 5.541029 3 N px 98 -4.878720 4 C px 226 -4.881384 10 H s 161 4.358053 6 N py 101 -4.286402 4 C s Vector 78 Occ=0.000000D+00 E= 6.655090D-01 MO Center= 2.5D-01, -1.1D-01, -5.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.529577 4 C s 11 -5.054732 1 C px 72 -3.601918 3 N s 188 3.507398 7 N s 184 3.280564 7 N s 43 -2.941090 2 O s 216 2.886191 9 H s 189 -2.810198 7 N px 39 -2.756314 2 O s 226 -2.718220 10 H s Vector 79 Occ=0.000000D+00 E= 6.941370D-01 MO Center= -5.9D-01, -1.0D+00, 2.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.451586 3 N s 14 -6.670179 1 C s 10 -6.163246 1 C s 184 -4.364890 7 N s 68 -3.412985 3 N s 159 3.298904 6 N s 73 2.782119 3 N px 6 2.714465 1 C s 155 -2.516379 6 N s 97 -2.398402 4 C s Vector 80 Occ=0.000000D+00 E= 7.179411D-01 MO Center= -2.4D-01, 1.3D-01, 4.3D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.021921 4 C s 14 -4.673534 1 C s 97 4.200772 4 C s 72 -3.421920 3 N s 159 2.653905 6 N s 10 2.591898 1 C s 12 2.415777 1 C py 73 -2.230822 3 N px 130 -2.196460 5 O s 216 -2.019077 9 H s Vector 81 Occ=0.000000D+00 E= 7.222269D-01 MO Center= 4.8D-02, 6.3D-01, -1.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.850872 1 C py 43 4.626986 2 O s 130 4.448036 5 O s 99 -3.816512 4 C py 97 -3.558617 4 C s 160 3.473224 6 N px 226 -3.297807 10 H s 16 3.158589 1 C py 72 -3.115646 3 N s 10 -2.841460 1 C s Vector 82 Occ=0.000000D+00 E= 7.305829D-01 MO Center= -3.3D-01, 7.2D-01, 1.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.461249 4 C s 101 8.248390 4 C s 72 -7.016734 3 N s 98 -4.732707 4 C px 155 4.661314 6 N s 14 -4.281376 1 C s 130 -3.997210 5 O s 10 3.762233 1 C s 73 -3.500808 3 N px 103 -2.983938 4 C py Vector 83 Occ=0.000000D+00 E= 7.525172D-01 MO Center= 6.4D-02, -1.8D-02, 2.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.862421 1 C s 68 -5.884495 3 N s 101 -5.468333 4 C s 72 -3.764801 3 N s 99 -3.689144 4 C py 159 2.931345 6 N s 98 -2.865888 4 C px 16 2.519067 1 C py 39 -2.491131 2 O s 11 -2.135636 1 C px Vector 84 Occ=0.000000D+00 E= 7.626042D-01 MO Center= -7.9D-02, 2.7D-01, 5.6D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.196230 4 C s 159 -5.402851 6 N s 99 4.901793 4 C py 155 4.570921 6 N s 43 4.483063 2 O s 14 -4.122726 1 C s 68 3.924700 3 N s 11 3.872081 1 C px 12 3.617381 1 C py 188 -3.239079 7 N s Vector 85 Occ=0.000000D+00 E= 7.828210D-01 MO Center= 8.5D-01, 1.4D-01, 1.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.213122 6 N s 155 -5.445393 6 N s 160 -4.493798 6 N px 97 -3.716709 4 C s 226 3.360478 10 H s 72 -3.161421 3 N s 161 -2.652833 6 N py 73 -2.219278 3 N px 151 2.137827 6 N s 98 -2.012515 4 C px Vector 86 Occ=0.000000D+00 E= 7.988121D-01 MO Center= -1.7D-01, -4.1D-01, 9.0D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.717898 2 O s 12 3.964015 1 C py 184 -3.185048 7 N s 97 -2.869090 4 C s 68 -2.631278 3 N s 188 -1.970048 7 N s 161 -1.939052 6 N py 99 1.904856 4 C py 155 -1.855965 6 N s 226 1.618461 10 H s Vector 87 Occ=0.000000D+00 E= 8.263403D-01 MO Center= 2.8D-01, -1.9D-01, -5.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.498481 7 N s 159 -11.868042 6 N s 97 7.551722 4 C s 101 6.905266 4 C s 14 -6.734708 1 C s 68 -4.274787 3 N s 161 3.346507 6 N py 160 3.015450 6 N px 43 -2.959192 2 O s 11 -2.513823 1 C px Vector 88 Occ=0.000000D+00 E= 8.304226D-01 MO Center= -2.8D-01, -2.3D-01, -1.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 14.210057 3 N s 72 -7.846569 3 N s 97 -7.130956 4 C s 184 -5.065747 7 N s 10 -4.747520 1 C s 160 -4.476739 6 N px 226 3.864734 10 H s 64 -3.763590 3 N s 130 3.665583 5 O s 159 3.304265 6 N s Vector 89 Occ=0.000000D+00 E= 8.427241D-01 MO Center= 7.2D-02, 2.7D-01, -4.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.614175 1 C s 184 -7.898107 7 N s 73 -7.403687 3 N px 155 -7.203411 6 N s 72 -6.222462 3 N s 97 6.132701 4 C s 159 6.155870 6 N s 216 -5.579243 9 H s 160 -5.475002 6 N px 14 2.855363 1 C s Vector 90 Occ=0.000000D+00 E= 8.476873D-01 MO Center= 7.1D-01, -6.7D-01, 5.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.992968 7 N s 159 -13.995512 6 N s 14 -6.691749 1 C s 101 5.937184 4 C s 184 -5.156899 7 N s 10 -3.832438 1 C s 97 3.125580 4 C s 72 -2.760971 3 N s 161 2.629787 6 N py 190 2.445841 7 N py Vector 91 Occ=0.000000D+00 E= 8.600724D-01 MO Center= 6.3D-01, -1.0D-01, 1.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.828415 6 N s 188 -8.926958 7 N s 97 -5.164863 4 C s 160 -4.308604 6 N px 101 -4.205354 4 C s 14 3.620446 1 C s 161 -3.299153 6 N py 72 -3.160530 3 N s 155 -2.908376 6 N s 226 2.785580 10 H s Vector 92 Occ=0.000000D+00 E= 8.843446D-01 MO Center= 5.5D-02, -4.6D-01, 1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.853091 6 N s 155 -8.381281 6 N s 188 -7.426943 7 N s 101 -7.064203 4 C s 14 5.519741 1 C s 16 4.802386 1 C py 184 4.602388 7 N s 97 4.284596 4 C s 190 -4.104066 7 N py 186 4.055213 7 N py Vector 93 Occ=0.000000D+00 E= 9.348903D-01 MO Center= 4.1D-02, -9.8D-02, -1.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.000866 7 N s 155 -13.138582 6 N s 10 -8.280485 1 C s 101 -7.876338 4 C s 159 7.642109 6 N s 14 7.071874 1 C s 188 -6.676791 7 N s 98 5.186746 4 C px 11 -4.871310 1 C px 16 4.598099 1 C py Vector 94 Occ=0.000000D+00 E= 9.472490D-01 MO Center= 4.3D-02, -5.2D-01, 5.6D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.868308 2 O s 43 -1.849925 2 O s 160 1.696777 6 N px 205 -1.704063 8 H s 71 -1.483358 3 N pz 184 1.434422 7 N s 159 1.403029 6 N s 158 1.335940 6 N pz 187 -1.313064 7 N pz 97 1.285321 4 C s Vector 95 Occ=0.000000D+00 E= 9.616664D-01 MO Center= 1.9D-01, -9.3D-01, 7.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 15.332892 6 N s 188 -13.696789 7 N s 14 6.992083 1 C s 101 -6.974817 4 C s 155 -5.782303 6 N s 16 4.709846 1 C py 190 -4.666011 7 N py 68 -4.263053 3 N s 10 4.235592 1 C s 72 -3.928910 3 N s Vector 96 Occ=0.000000D+00 E= 9.674583D-01 MO Center= 1.8D-01, -4.8D-02, 2.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.551108 7 N s 159 -10.094518 6 N s 184 -9.228289 7 N s 155 7.239607 6 N s 43 7.071952 2 O s 12 5.948515 1 C py 130 -5.799976 5 O s 99 5.606253 4 C py 190 4.179216 7 N py 161 4.110768 6 N py Vector 97 Occ=0.000000D+00 E= 9.916865D-01 MO Center= -1.7D-01, 6.9D-02, -2.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.802907 4 C s 68 -7.148347 3 N s 10 6.654087 1 C s 99 -6.202235 4 C py 155 -5.721277 6 N s 184 -5.277852 7 N s 69 -5.019866 3 N px 72 -3.283384 3 N s 188 -3.193236 7 N s 12 3.145978 1 C py Vector 98 Occ=0.000000D+00 E= 1.035750D+00 MO Center= -2.7D-01, -1.2D-01, 2.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.135106 4 C s 10 6.289741 1 C s 68 -5.492841 3 N s 155 -5.287154 6 N s 43 -4.968760 2 O s 101 4.209500 4 C s 99 -3.988101 4 C py 69 -3.431845 3 N px 188 3.174282 7 N s 72 -3.008148 3 N s Vector 99 Occ=0.000000D+00 E= 1.044274D+00 MO Center= -3.9D-01, -2.0D-01, -6.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.628009 2 O s 184 4.217998 7 N s 10 -4.112813 1 C s 126 3.775210 5 O s 69 3.229022 3 N px 155 2.702628 6 N s 72 2.664361 3 N s 114 -2.441537 4 C dyy 128 -2.273040 5 O py 40 2.157509 2 O px Vector 100 Occ=0.000000D+00 E= 1.083612D+00 MO Center= -4.0D-02, 8.8D-01, 9.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 5.164490 4 C py 130 -5.172269 5 O s 69 4.596873 3 N px 10 -3.210622 1 C s 68 3.219326 3 N s 184 2.877957 7 N s 101 -2.659873 4 C s 128 2.641913 5 O py 126 -2.516474 5 O s 14 2.474007 1 C s Vector 101 Occ=0.000000D+00 E= 1.095728D+00 MO Center= -1.9D-01, -2.6D-01, -1.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.617773 7 N s 159 7.417197 6 N s 184 -7.354454 7 N s 156 -5.592342 6 N px 68 5.553450 3 N s 99 5.245265 4 C py 97 -5.084083 4 C s 11 4.273109 1 C px 101 -4.048136 4 C s 155 4.041754 6 N s Vector 102 Occ=0.000000D+00 E= 1.105701D+00 MO Center= -5.7D-01, -1.2D+00, -3.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.801001 2 O s 101 -6.973793 4 C s 16 6.334327 1 C py 188 -5.699087 7 N s 14 5.420489 1 C s 97 4.334303 4 C s 68 -3.287002 3 N s 126 -3.082989 5 O s 12 3.011164 1 C py 103 2.726108 4 C py Vector 103 Occ=0.000000D+00 E= 1.106425D+00 MO Center= -2.2D-01, -1.7D-02, -7.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.799647 7 N s 69 4.286558 3 N px 97 3.721403 4 C s 10 -3.088533 1 C s 43 -2.808885 2 O s 12 -2.622484 1 C py 215 2.449391 9 H s 155 -2.255567 6 N s 72 2.132412 3 N s 39 1.825436 2 O s Vector 104 Occ=0.000000D+00 E= 1.151313D+00 MO Center= -6.5D-01, -5.6D-01, -1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.360839 1 C s 184 -5.393486 7 N s 39 3.134241 2 O s 159 3.144860 6 N s 12 2.438471 1 C py 11 2.257844 1 C px 72 -2.055131 3 N s 42 1.910417 2 O pz 14 1.889284 1 C s 130 -1.856925 5 O s Vector 105 Occ=0.000000D+00 E= 1.178802D+00 MO Center= -3.7D-01, 2.8D-01, 3.0D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.696784 7 N s 39 -6.765473 2 O s 12 -5.143908 1 C py 11 -4.803344 1 C px 10 -3.605346 1 C s 130 3.215036 5 O s 126 -2.223748 5 O s 97 -2.155993 4 C s 226 2.041487 10 H s 69 1.923393 3 N px Vector 106 Occ=0.000000D+00 E= 1.198083D+00 MO Center= -8.5D-02, 4.8D-01, -2.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.177828 1 C s 184 -7.666337 7 N s 97 -6.655177 4 C s 68 5.243897 3 N s 99 4.752805 4 C py 155 4.198485 6 N s 11 4.109847 1 C px 126 -3.349341 5 O s 188 -2.997077 7 N s 159 2.453120 6 N s Vector 107 Occ=0.000000D+00 E= 1.220097D+00 MO Center= -8.4D-02, 7.5D-01, 6.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.745846 1 C s 68 -3.307483 3 N s 97 2.896627 4 C s 157 -2.436824 6 N py 39 -2.149053 2 O s 11 -1.900581 1 C px 41 -1.739997 2 O py 102 1.615175 4 C px 98 1.564173 4 C px 74 1.495553 3 N py Vector 108 Occ=0.000000D+00 E= 1.228052D+00 MO Center= -3.1D-01, 1.5D+00, -2.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -6.665731 4 C s 68 6.429652 3 N s 184 -3.447726 7 N s 11 2.890847 1 C px 155 2.768914 6 N s 156 -2.532277 6 N px 14 -2.130992 1 C s 10 -1.945338 1 C s 99 1.851038 4 C py 12 -1.662117 1 C py Vector 109 Occ=0.000000D+00 E= 1.253198D+00 MO Center= -1.5D-01, 1.4D+00, -8.3D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.176328 4 C s 188 5.301784 7 N s 126 -4.295874 5 O s 101 3.614907 4 C s 10 -3.255088 1 C s 14 -3.226643 1 C s 159 -3.236284 6 N s 157 -2.895696 6 N py 39 2.327990 2 O s 72 -2.328348 3 N s Vector 110 Occ=0.000000D+00 E= 1.271071D+00 MO Center= -4.0D-02, -3.5D-01, 1.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -6.333292 7 N s 68 5.998946 3 N s 97 -5.784815 4 C s 11 4.468912 1 C px 10 -3.663049 1 C s 155 3.592622 6 N s 72 2.497859 3 N s 41 2.224783 2 O py 156 -2.096074 6 N px 185 1.871748 7 N px Vector 111 Occ=0.000000D+00 E= 1.288964D+00 MO Center= -4.0D-01, 5.8D-02, -5.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.632245 2 O s 12 6.868345 1 C py 11 6.514343 1 C px 126 -6.091889 5 O s 159 -5.338276 6 N s 98 -5.265733 4 C px 155 5.252416 6 N s 184 -4.836224 7 N s 70 -4.573852 3 N py 68 -4.175086 3 N s Vector 112 Occ=0.000000D+00 E= 1.324207D+00 MO Center= 3.9D-02, -2.3D-02, 1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 13.327487 1 C s 97 -11.560486 4 C s 159 11.177627 6 N s 188 -9.495653 7 N s 184 9.051676 7 N s 157 5.878489 6 N py 155 -5.026028 6 N s 68 -4.816272 3 N s 70 4.529165 3 N py 72 -4.353976 3 N s Vector 113 Occ=0.000000D+00 E= 1.343601D+00 MO Center= -1.6D-01, -1.5D-01, 1.3D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 9.837988 1 C py 126 -7.893088 5 O s 39 6.985105 2 O s 184 -6.763146 7 N s 99 5.585638 4 C py 70 4.624179 3 N py 157 -4.526161 6 N py 68 -4.404221 3 N s 43 3.138780 2 O s 186 -3.142668 7 N py Vector 114 Occ=0.000000D+00 E= 1.371735D+00 MO Center= 7.6D-02, 1.2D-01, -3.1D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.014602 4 C s 10 -2.760294 1 C s 126 -2.714322 5 O s 188 2.399146 7 N s 159 -2.225596 6 N s 160 1.918665 6 N px 99 1.809293 4 C py 68 1.740741 3 N s 70 -1.659180 3 N py 226 -1.575242 10 H s Vector 115 Occ=0.000000D+00 E= 1.379765D+00 MO Center= -2.4D-01, -1.5D+00, 1.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.006209 7 N s 97 -3.186152 4 C s 157 2.802223 6 N py 206 2.752013 8 H s 10 -1.745456 1 C s 159 1.633864 6 N s 98 -1.509330 4 C px 39 -1.481827 2 O s 14 -1.384917 1 C s 11 -1.312145 1 C px Vector 116 Occ=0.000000D+00 E= 1.430471D+00 MO Center= 1.1D-01, 4.1D-01, -3.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 13.550870 1 C s 99 10.980185 4 C py 126 -9.504322 5 O s 97 8.380369 4 C s 68 6.984948 3 N s 155 5.704321 6 N s 130 -5.500268 5 O s 184 -4.810978 7 N s 6 -4.777139 1 C s 101 4.143895 4 C s Vector 117 Occ=0.000000D+00 E= 1.447179D+00 MO Center= -5.3D-01, 4.0D-01, -1.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 5.857734 9 H s 155 4.568448 6 N s 226 -4.150236 10 H s 73 4.117756 3 N px 10 -4.065404 1 C s 98 -4.012989 4 C px 72 -3.201698 3 N s 159 3.131475 6 N s 69 3.107488 3 N px 215 3.032622 9 H s Vector 118 Occ=0.000000D+00 E= 1.458287D+00 MO Center= -4.9D-01, -5.1D-02, -8.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 8.048069 4 C py 126 -7.976377 5 O s 155 5.723632 6 N s 159 5.545672 6 N s 156 -5.441332 6 N px 39 -3.898848 2 O s 98 -3.841477 4 C px 10 -3.497430 1 C s 68 3.329013 3 N s 97 -3.307125 4 C s Vector 119 Occ=0.000000D+00 E= 1.480659D+00 MO Center= 1.2D-01, -1.4D-01, 2.0D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.656253 6 N s 126 -5.450449 5 O s 10 5.094745 1 C s 97 -4.458880 4 C s 188 -4.245754 7 N s 99 3.976305 4 C py 39 3.821905 2 O s 184 -2.830391 7 N s 98 -2.780829 4 C px 155 2.642067 6 N s Vector 120 Occ=0.000000D+00 E= 1.517557D+00 MO Center= 2.1D-01, 7.3D-01, -6.6D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.099851 7 N s 157 4.085926 6 N py 126 3.953351 5 O s 97 3.304565 4 C s 12 -3.270446 1 C py 155 -3.005647 6 N s 186 2.800600 7 N py 114 -2.758091 4 C dyy 93 -2.598906 4 C s 156 -2.506474 6 N px Vector 121 Occ=0.000000D+00 E= 1.547520D+00 MO Center= -5.4D-02, 9.4D-01, -6.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.362301 4 C s 101 6.859682 4 C s 72 -6.213499 3 N s 93 -6.007292 4 C s 10 5.794937 1 C s 159 -5.319585 6 N s 111 -5.210465 4 C dxx 126 4.970254 5 O s 70 4.844390 3 N py 114 -4.441130 4 C dyy Vector 122 Occ=0.000000D+00 E= 1.569476D+00 MO Center= 4.3D-01, 2.3D-01, 5.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.547976 4 C s 156 6.991111 6 N px 99 -6.723514 4 C py 155 -6.514188 6 N s 188 5.374221 7 N s 225 -5.220715 10 H s 68 -5.171737 3 N s 126 5.173908 5 O s 69 -4.845832 3 N px 159 -4.752607 6 N s Vector 123 Occ=0.000000D+00 E= 1.570941D+00 MO Center= -4.6D-01, -4.6D-01, 1.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.495223 4 C s 10 12.323477 1 C s 68 -10.526735 3 N s 72 -8.254265 3 N s 69 -7.631977 3 N px 99 -7.151486 4 C py 24 -4.785594 1 C dxx 14 4.711891 1 C s 6 -4.309749 1 C s 73 -4.245216 3 N px Vector 124 Occ=0.000000D+00 E= 1.608616D+00 MO Center= -3.0D-01, 2.0D-01, 9.2D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.754502 6 N s 99 4.291450 4 C py 156 -4.056755 6 N px 97 -3.981275 4 C s 126 -3.924769 5 O s 98 -3.192897 4 C px 188 -3.009382 7 N s 159 2.936313 6 N s 11 2.313551 1 C px 151 -1.988587 6 N s Vector 125 Occ=0.000000D+00 E= 1.645407D+00 MO Center= 1.4D-01, -1.3D-01, -1.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.662421 6 N s 184 5.173824 7 N s 156 -3.668133 6 N px 11 -3.222562 1 C px 70 3.185661 3 N py 101 3.082563 4 C s 68 -2.855596 3 N s 14 -2.647917 1 C s 126 2.550276 5 O s 93 -2.385773 4 C s Vector 126 Occ=0.000000D+00 E= 1.663198D+00 MO Center= 1.1D-01, 1.4D-01, 8.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.280767 3 N s 39 3.865719 2 O s 11 2.352540 1 C px 69 2.340108 3 N px 10 -2.197032 1 C s 72 2.117452 3 N s 26 2.042122 1 C dxz 99 1.955695 4 C py 184 -1.717668 7 N s 200 1.651720 7 N dxz Vector 127 Occ=0.000000D+00 E= 1.723090D+00 MO Center= 5.0D-01, 1.9D-01, 3.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.935156 7 N s 10 -2.219652 1 C s 68 1.681649 3 N s 202 -1.585014 7 N dyz 11 -1.538329 1 C px 173 -1.512243 6 N dyz 39 -1.382697 2 O s 126 1.388258 5 O s 188 1.279437 7 N s 157 1.205991 6 N py Vector 128 Occ=0.000000D+00 E= 1.738381D+00 MO Center= -1.3D-01, 1.1D+00, -1.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.868925 3 N s 12 -6.118316 1 C py 69 5.631768 3 N px 10 -4.443554 1 C s 72 3.850532 3 N s 39 -3.340699 2 O s 184 3.296819 7 N s 215 2.948667 9 H s 156 -2.909179 6 N px 97 -2.728571 4 C s Vector 129 Occ=0.000000D+00 E= 1.816312D+00 MO Center= -6.1D-02, -2.2D-01, 1.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.974088 3 N s 97 -6.572904 4 C s 10 -4.661915 1 C s 184 3.667945 7 N s 69 3.011768 3 N px 157 2.856605 6 N py 99 2.255949 4 C py 70 -2.168758 3 N py 64 -2.134042 3 N s 98 -1.973360 4 C px Vector 130 Occ=0.000000D+00 E= 1.842313D+00 MO Center= -4.5D-01, -3.4D-01, -2.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.948152 4 C s 159 -3.642705 6 N s 155 -3.592003 6 N s 101 3.454163 4 C s 14 -2.480331 1 C s 98 2.450231 4 C px 83 2.413469 3 N dxy 70 2.295800 3 N py 188 1.767891 7 N s 112 -1.708613 4 C dxy Vector 131 Occ=0.000000D+00 E= 1.886421D+00 MO Center= 2.1D-01, -2.6D-01, 3.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.554851 7 N s 10 -9.293178 1 C s 11 -5.544760 1 C px 14 -5.034496 1 C s 69 4.285669 3 N px 185 -4.063838 7 N px 101 4.002768 4 C s 188 3.661892 7 N s 12 -3.530809 1 C py 159 -3.518449 6 N s Vector 132 Occ=0.000000D+00 E= 1.931520D+00 MO Center= 4.5D-01, -5.7D-01, 8.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.773576 7 N s 155 -8.519537 6 N s 186 6.274276 7 N py 10 -5.516435 1 C s 157 5.183978 6 N py 188 -4.847897 7 N s 159 4.414041 6 N s 12 -4.140450 1 C py 101 -3.729395 4 C s 180 -3.609309 7 N s Vector 133 Occ=0.000000D+00 E= 1.962871D+00 MO Center= -7.0D-02, 5.4D-01, -6.9D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.083125 3 N s 155 5.876396 6 N s 97 -2.389967 4 C s 12 -2.287863 1 C py 184 2.136826 7 N s 159 -2.047853 6 N s 87 -1.884667 3 N dzz 64 -1.497808 3 N s 99 1.479941 4 C py 114 -1.454686 4 C dyy Vector 134 Occ=0.000000D+00 E= 1.972365D+00 MO Center= -2.2D-01, 4.3D-01, -5.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.753697 3 N s 155 7.411974 6 N s 39 2.307333 2 O s 99 2.271515 4 C py 215 -2.277115 9 H s 97 -2.251694 4 C s 87 -2.156742 3 N dzz 159 -2.056232 6 N s 27 -1.851885 1 C dyy 101 1.830665 4 C s Vector 135 Occ=0.000000D+00 E= 2.019195D+00 MO Center= 2.1D-01, -2.9D-01, 4.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.017903 7 N s 11 -6.047969 1 C px 185 -5.101120 7 N px 155 -4.311040 6 N s 188 4.000643 7 N s 159 -3.635752 6 N s 98 3.051848 4 C px 10 -2.928451 1 C s 156 2.631797 6 N px 68 -2.528914 3 N s Vector 136 Occ=0.000000D+00 E= 2.032400D+00 MO Center= 2.7D-01, 2.8D-01, 1.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 17.060951 6 N s 159 -11.191077 6 N s 68 -9.422034 3 N s 188 6.032052 7 N s 184 -5.920709 7 N s 101 4.987835 4 C s 72 4.962451 3 N s 14 -4.241393 1 C s 160 3.942285 6 N px 225 -3.882203 10 H s Vector 137 Occ=0.000000D+00 E= 2.055319D+00 MO Center= -1.6D-01, -9.1D-01, -4.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.953775 7 N s 159 5.437178 6 N s 188 -3.580008 7 N s 155 -3.124554 6 N s 10 2.407391 1 C s 185 2.389541 7 N px 28 -2.133859 1 C dyz 225 2.099934 10 H s 69 -1.857391 3 N px 161 -1.804680 6 N py Vector 138 Occ=0.000000D+00 E= 2.128714D+00 MO Center= -2.4D-02, -3.4D-01, 9.6D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.177064 7 N s 39 -4.572888 2 O s 215 4.161966 9 H s 10 -3.506147 1 C s 205 3.339018 8 H s 72 3.306479 3 N s 99 2.959290 4 C py 225 2.898589 10 H s 82 -2.753535 3 N dxx 27 2.690590 1 C dyy Vector 139 Occ=0.000000D+00 E= 2.145366D+00 MO Center= 1.9D-01, 2.7D-01, -7.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 5.410168 4 C dyy 159 4.800148 6 N s 188 -4.223385 7 N s 215 4.050119 9 H s 225 3.854660 10 H s 12 -3.581019 1 C py 126 -3.463638 5 O s 72 3.165610 3 N s 184 2.648085 7 N s 169 -2.595668 6 N dxx Vector 140 Occ=0.000000D+00 E= 2.173293D+00 MO Center= -5.7D-01, -1.1D+00, -4.3D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.554290 2 O s 205 -5.353416 8 H s 68 3.219868 3 N s 40 2.850005 2 O px 27 -2.274344 1 C dyy 42 2.275047 2 O pz 184 1.670771 7 N s 55 1.658043 2 O dxz 212 -1.598619 8 H py 157 -1.453407 6 N py Vector 141 Occ=0.000000D+00 E= 2.215204D+00 MO Center= 4.5D-01, -8.2D-01, 6.7D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.554070 7 N s 188 -11.153017 7 N s 159 6.240689 6 N s 155 -5.893665 6 N s 68 -5.250773 3 N s 25 4.012824 1 C dxy 14 3.860454 1 C s 180 -3.506346 7 N s 198 -3.392773 7 N dxx 101 -3.229037 4 C s Vector 142 Occ=0.000000D+00 E= 2.230916D+00 MO Center= -8.1D-03, 8.1D-01, 1.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.654057 7 N s 188 -2.921814 7 N s 115 -2.261500 4 C dyz 14 2.181440 1 C s 39 2.058300 2 O s 144 -1.661828 5 O dyz 101 -1.563089 4 C s 201 -1.335912 7 N dyy 203 -1.305817 7 N dzz 180 -1.254391 7 N s Vector 143 Occ=0.000000D+00 E= 2.258536D+00 MO Center= 5.4D-03, 1.4D-01, 7.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.822814 6 N s 188 -3.671388 7 N s 12 3.496548 1 C py 215 -3.511541 9 H s 43 3.280534 2 O s 225 -2.870863 10 H s 205 2.529271 8 H s 41 2.406636 2 O py 11 2.335881 1 C px 114 -2.298708 4 C dyy Vector 144 Occ=0.000000D+00 E= 2.340932D+00 MO Center= -2.0D-01, -5.2D-01, 1.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.426655 6 N s 159 -4.324681 6 N s 205 -3.946953 8 H s 215 3.339520 9 H s 188 3.003133 7 N s 25 2.810031 1 C dxy 39 2.719877 2 O s 27 2.501250 1 C dyy 70 -2.300678 3 N py 69 2.251057 3 N px Vector 145 Occ=0.000000D+00 E= 2.384224D+00 MO Center= 6.4D-02, 3.8D-01, 3.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.243802 6 N s 215 4.830596 9 H s 225 -4.572013 10 H s 188 -4.452540 7 N s 72 -3.814886 3 N s 39 -3.702000 2 O s 82 -3.718074 3 N dxx 155 -3.701356 6 N s 112 3.612577 4 C dxy 169 3.556621 6 N dxx Vector 146 Occ=0.000000D+00 E= 2.524533D+00 MO Center= -1.7D-01, -1.0D+00, 6.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.416062 2 O s 12 4.389023 1 C py 225 -4.023323 10 H s 41 3.342645 2 O py 156 2.768336 6 N px 11 2.619318 1 C px 157 2.584605 6 N py 6 -2.359065 1 C s 27 -2.209502 1 C dyy 35 -2.066668 2 O s Vector 147 Occ=0.000000D+00 E= 2.612775D+00 MO Center= -4.8D-01, -1.2D+00, 4.7D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.864148 2 O s 25 -3.956885 1 C dxy 12 3.301825 1 C py 205 -2.663659 8 H s 24 -2.529462 1 C dxx 41 2.357687 2 O py 14 2.279561 1 C s 6 -2.222871 1 C s 68 -1.979832 3 N s 101 -1.966702 4 C s Vector 148 Occ=0.000000D+00 E= 2.662918D+00 MO Center= 2.5D-02, 1.3D+00, -3.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.015051 4 C dxy 159 -3.313516 6 N s 25 2.813552 1 C dxy 188 2.712956 7 N s 155 2.464649 6 N s 101 2.444679 4 C s 14 -2.418676 1 C s 172 -1.898170 6 N dyy 141 1.737494 5 O dxy 126 1.573536 5 O s Vector 149 Occ=0.000000D+00 E= 2.705680D+00 MO Center= -3.1D-01, 1.9D+00, -7.4D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.552842 5 O s 99 -6.683281 4 C py 128 -6.098937 5 O py 39 -5.636250 2 O s 12 -4.951746 1 C py 184 4.774264 7 N s 93 -4.377963 4 C s 114 -3.932445 4 C dyy 97 -3.848942 4 C s 155 -3.699324 6 N s Vector 150 Occ=0.000000D+00 E= 2.774410D+00 MO Center= -6.0D-01, -2.0D+00, 1.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.196503 4 C s 10 3.114004 1 C s 39 2.929232 2 O s 16 -2.353150 1 C py 68 -2.350054 3 N s 43 -2.328505 2 O s 188 2.098297 7 N s 14 -2.060120 1 C s 97 1.583919 4 C s 184 -1.407889 7 N s Vector 151 Occ=0.000000D+00 E= 2.893757D+00 MO Center= -1.9D-01, -1.8D-01, -1.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.480182 1 C pz 126 -1.165026 5 O s 97 -1.138732 4 C s 69 1.120485 3 N px 96 1.090645 4 C pz 99 1.068510 4 C py 5 -1.037454 1 C pz 215 1.029609 9 H s 39 -0.909544 2 O s 101 -0.869999 4 C s Vector 152 Occ=0.000000D+00 E= 2.931903D+00 MO Center= -2.3D-01, 3.3D-01, -4.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.246445 4 C s 96 -1.519093 4 C pz 16 -1.385497 1 C py 159 -1.359551 6 N s 14 -1.281521 1 C s 68 -1.245846 3 N s 9 1.161944 1 C pz 188 1.161512 7 N s 92 1.022006 4 C pz 97 0.954497 4 C s Vector 153 Occ=0.000000D+00 E= 3.068967D+00 MO Center= 1.1D-01, 5.3D-01, 1.9D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 -4.657901 10 H s 215 4.626434 9 H s 69 4.520138 3 N px 184 4.526179 7 N s 159 -4.077429 6 N s 156 3.951964 6 N px 188 2.804270 7 N s 11 -2.253986 1 C px 112 -1.811049 4 C dxy 72 1.781464 3 N s Vector 154 Occ=0.000000D+00 E= 3.199390D+00 MO Center= -4.7D-01, 1.4D+00, -9.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.885255 5 O s 39 3.492005 2 O s 43 -2.599476 2 O s 99 -2.512096 4 C py 143 -2.499706 5 O dyy 140 -2.398753 5 O dxx 145 -2.384639 5 O dzz 130 -2.261236 5 O s 155 -2.100407 6 N s 122 -1.595040 5 O s Vector 155 Occ=0.000000D+00 E= 3.213927D+00 MO Center= -3.7D-01, 1.0D-01, -4.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.735651 2 O s 184 -3.582007 7 N s 126 -3.020797 5 O s 114 -2.946754 4 C dyy 72 2.814263 3 N s 99 2.717862 4 C py 43 -2.702851 2 O s 69 2.446424 3 N px 155 2.199043 6 N s 16 -1.999989 1 C py Vector 156 Occ=0.000000D+00 E= 3.238351D+00 MO Center= -6.3D-01, -8.1D-01, -6.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.538456 2 O s 126 -5.365782 5 O s 12 3.152275 1 C py 69 -2.614481 3 N px 114 2.344506 4 C dyy 72 -2.232648 3 N s 159 -2.157380 6 N s 58 -2.102455 2 O dzz 53 -2.057956 2 O dxx 43 -2.040116 2 O s Vector 157 Occ=0.000000D+00 E= 3.286316D+00 MO Center= -1.1D-01, 2.6D-01, -2.1D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.822801 7 N s 126 1.991849 5 O s 107 1.326794 4 C dxz 10 -1.312076 1 C s 99 -1.243012 4 C py 20 -1.171887 1 C dxz 157 1.085730 6 N py 205 -1.032144 8 H s 12 -0.984258 1 C py 155 -0.943637 6 N s Vector 158 Occ=0.000000D+00 E= 3.317926D+00 MO Center= -1.6D-01, 3.8D-01, -4.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.772294 7 N s 126 2.524922 5 O s 72 -1.554696 3 N s 99 -1.529680 4 C py 39 -1.389658 2 O s 11 -1.300301 1 C px 156 1.287992 6 N px 155 -1.185187 6 N s 225 -1.186170 10 H s 107 -1.146411 4 C dxz Vector 159 Occ=0.000000D+00 E= 3.382565D+00 MO Center= -3.4D-01, 3.4D-02, -3.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.783019 1 C s 97 -3.578066 4 C s 184 -2.011232 7 N s 12 1.864250 1 C py 157 1.525657 6 N py 72 -1.491194 3 N s 225 -1.423063 10 H s 11 1.316428 1 C px 74 1.253326 3 N py 188 -1.170911 7 N s Vector 160 Occ=0.000000D+00 E= 3.405286D+00 MO Center= -1.7D-01, 7.3D-02, -3.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.182330 3 N s 97 -4.869702 4 C s 155 4.746736 6 N s 99 4.716711 4 C py 184 -4.140743 7 N s 69 3.041612 3 N px 156 -2.652261 6 N px 11 2.443414 1 C px 126 -2.210570 5 O s 72 2.032662 3 N s Vector 161 Occ=0.000000D+00 E= 3.415612D+00 MO Center= -1.9D-01, 7.4D-02, -2.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.044948 1 C s 39 2.823460 2 O s 97 2.356838 4 C s 126 -2.295366 5 O s 184 -2.280678 7 N s 68 -1.639760 3 N s 205 -1.421917 8 H s 12 1.333775 1 C py 26 1.265786 1 C dxz 109 -1.039729 4 C dyz Vector 162 Occ=0.000000D+00 E= 3.429955D+00 MO Center= -1.9D-01, -1.3D-01, -1.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.076967 7 N s 155 -3.173772 6 N s 126 2.912734 5 O s 10 -1.978202 1 C s 11 -1.895587 1 C px 39 -1.709023 2 O s 99 -1.577972 4 C py 25 -1.397684 1 C dxy 159 1.275420 6 N s 114 -1.264689 4 C dyy Vector 163 Occ=0.000000D+00 E= 3.477346D+00 MO Center= -1.7D-01, 3.1D-01, -4.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.263071 6 N s 126 -2.005411 5 O s 184 -1.978779 7 N s 98 -1.885585 4 C px 156 -1.886739 6 N px 112 1.812815 4 C dxy 97 -1.490079 4 C s 99 1.452781 4 C py 28 1.152026 1 C dyz 114 1.149248 4 C dyy Vector 164 Occ=0.000000D+00 E= 3.524539D+00 MO Center= -1.8D-01, 5.4D-01, -5.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.678329 3 N s 97 -2.404769 4 C s 112 -2.303279 4 C dxy 69 2.213490 3 N px 94 2.215978 4 C px 98 1.989952 4 C px 99 1.928451 4 C py 70 1.644472 3 N py 155 -1.528378 6 N s 27 -1.377324 1 C dyy Vector 165 Occ=0.000000D+00 E= 3.560843D+00 MO Center= 1.6D-02, -7.7D-02, 1.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.098247 1 C s 68 -3.604225 3 N s 72 -3.457845 3 N s 69 -3.261863 3 N px 155 -2.640001 6 N s 159 2.420274 6 N s 215 -2.348666 9 H s 126 2.330316 5 O s 70 1.975232 3 N py 112 1.980400 4 C dxy Vector 166 Occ=0.000000D+00 E= 3.581820D+00 MO Center= -2.3D-01, 1.4D-01, -1.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.638052 4 C s 155 -3.033470 6 N s 99 -2.750581 4 C py 72 -2.654096 3 N s 70 -2.598308 3 N py 10 -2.460440 1 C s 215 -2.412646 9 H s 39 -2.369196 2 O s 69 -1.876342 3 N px 188 1.847291 7 N s Vector 167 Occ=0.000000D+00 E= 3.648443D+00 MO Center= 1.1D-01, -3.6D-01, 3.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.648224 2 O s 184 -4.403469 7 N s 155 2.782351 6 N s 11 2.260808 1 C px 185 2.161674 7 N px 7 2.111642 1 C px 126 -1.941676 5 O s 25 -1.895966 1 C dxy 159 1.778925 6 N s 41 1.735401 2 O py Vector 168 Occ=0.000000D+00 E= 3.680233D+00 MO Center= -2.1D-01, 9.0D-02, -2.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.256268 1 C s 126 -4.245661 5 O s 184 -3.887617 7 N s 188 -3.417120 7 N s 159 3.283752 6 N s 215 -2.448424 9 H s 155 2.385366 6 N s 95 2.178442 4 C py 99 2.011474 4 C py 12 1.945166 1 C py Vector 169 Occ=0.000000D+00 E= 3.704646D+00 MO Center= 1.6D-01, 1.3D-02, -1.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.562599 7 N s 39 3.356286 2 O s 155 2.289118 6 N s 8 1.640564 1 C py 97 -1.597112 4 C s 156 -1.601657 6 N px 11 1.545538 1 C px 25 -1.530110 1 C dxy 185 1.491155 7 N px 159 1.397133 6 N s Vector 170 Occ=0.000000D+00 E= 3.769143D+00 MO Center= -3.0D-01, 2.6D-01, -6.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.483183 3 N s 126 -2.251806 5 O s 97 -2.185227 4 C s 99 2.188005 4 C py 10 -2.041147 1 C s 69 1.720781 3 N px 155 1.528417 6 N s 128 1.168155 5 O py 156 -1.152605 6 N px 95 1.134650 4 C py Vector 171 Occ=0.000000D+00 E= 3.798822D+00 MO Center= -4.6D-01, -2.1D+00, 3.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.066854 6 N s 10 2.631891 1 C s 188 -2.360660 7 N s 12 2.132827 1 C py 39 1.686514 2 O s 190 -1.474989 7 N py 184 -1.460994 7 N s 68 -1.401610 3 N s 25 -1.378687 1 C dxy 16 1.292998 1 C py Vector 172 Occ=0.000000D+00 E= 3.839397D+00 MO Center= -1.6D-01, 1.5D-02, -2.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.211578 3 N s 97 -4.514394 4 C s 99 4.180713 4 C py 69 3.947915 3 N px 155 3.814313 6 N s 126 -3.365146 5 O s 10 -3.228763 1 C s 72 3.126078 3 N s 156 -2.105020 6 N px 12 -2.018444 1 C py Vector 173 Occ=0.000000D+00 E= 3.912998D+00 MO Center= 4.5D-01, 4.5D-01, 1.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.656328 7 N s 97 2.812194 4 C s 39 -2.370413 2 O s 188 2.316007 7 N s 10 -2.108981 1 C s 12 -1.828712 1 C py 111 -1.744278 4 C dxx 226 -1.700304 10 H s 112 -1.589093 4 C dxy 11 -1.530714 1 C px Vector 174 Occ=0.000000D+00 E= 3.969339D+00 MO Center= 9.8D-01, -5.2D-02, 9.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.132038 7 N s 97 1.767613 4 C s 155 -1.304329 6 N s 99 -1.291657 4 C py 156 1.296434 6 N px 159 -1.294988 6 N s 126 1.201455 5 O s 157 1.169374 6 N py 183 -1.122328 7 N pz 225 -1.103993 10 H s Vector 175 Occ=0.000000D+00 E= 4.011909D+00 MO Center= -5.6D-01, -1.8D+00, 2.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.869241 3 N s 184 -2.386214 7 N s 155 1.780263 6 N s 12 -1.676268 1 C py 11 1.558015 1 C px 99 1.267149 4 C py 39 -0.985949 2 O s 69 0.977058 3 N px 70 -0.940036 3 N py 156 -0.902264 6 N px Vector 176 Occ=0.000000D+00 E= 4.048926D+00 MO Center= -1.9D-01, 1.8D-01, -5.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.316025 3 N s 25 1.930128 1 C dxy 216 1.788827 9 H s 39 -1.585429 2 O s 73 1.509341 3 N px 70 -1.434936 3 N py 226 -1.417850 10 H s 12 -1.211081 1 C py 160 1.086076 6 N px 69 1.064827 3 N px Vector 177 Occ=0.000000D+00 E= 4.070257D+00 MO Center= -6.5D-01, -4.9D-01, 2.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.661046 3 N s 25 -1.498314 1 C dxy 10 -1.439338 1 C s 67 1.029177 3 N pz 69 0.987271 3 N px 71 -0.970130 3 N pz 184 -0.932576 7 N s 155 0.915159 6 N s 63 -0.787242 3 N pz 99 0.754371 4 C py Vector 178 Occ=0.000000D+00 E= 4.100932D+00 MO Center= 7.5D-01, 7.8D-02, 7.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.432870 3 N s 155 2.279095 6 N s 99 1.988658 4 C py 126 -1.718940 5 O s 156 -1.636376 6 N px 97 -1.405765 4 C s 12 -1.368491 1 C py 98 -1.301673 4 C px 158 -1.223996 6 N pz 69 1.080593 3 N px Vector 179 Occ=0.000000D+00 E= 4.121244D+00 MO Center= 5.3D-01, 4.6D-01, 1.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 2.454950 6 N py 98 -2.211774 4 C px 70 -2.000090 3 N py 39 -1.974963 2 O s 25 1.964286 1 C dxy 159 1.971947 6 N s 12 -1.949168 1 C py 184 1.810605 7 N s 68 1.661055 3 N s 186 1.417179 7 N py Vector 180 Occ=0.000000D+00 E= 4.198632D+00 MO Center= -3.9D-01, -6.4D-01, 7.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.428262 7 N s 72 2.261517 3 N s 25 1.833081 1 C dxy 97 -1.724379 4 C s 159 1.697566 6 N s 27 1.626338 1 C dyy 111 1.580967 4 C dxx 126 -1.510861 5 O s 93 1.486340 4 C s 101 -1.222235 4 C s Vector 181 Occ=0.000000D+00 E= 4.227603D+00 MO Center= 2.6D-01, -5.3D-01, 1.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.416149 6 N s 68 4.192931 3 N s 99 3.100474 4 C py 69 2.527016 3 N px 114 -2.359415 4 C dyy 156 -2.185947 6 N px 95 1.774396 4 C py 97 -1.518930 4 C s 93 -1.455338 4 C s 226 1.341456 10 H s Vector 182 Occ=0.000000D+00 E= 4.269725D+00 MO Center= -8.3D-01, -5.9D-01, -4.2D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 2.538922 3 N py 10 2.286524 1 C s 11 -1.781914 1 C px 39 -1.715421 2 O s 157 -1.439065 6 N py 83 1.375457 3 N dxy 98 1.294656 4 C px 72 -1.264907 3 N s 69 -1.194791 3 N px 74 1.111141 3 N py Vector 183 Occ=0.000000D+00 E= 4.314160D+00 MO Center= 3.8D-01, 5.4D-01, 1.5D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.324120 4 C s 68 -4.812150 3 N s 69 -3.607279 3 N px 156 3.091010 6 N px 155 -2.700607 6 N s 114 2.674036 4 C dyy 99 -2.598042 4 C py 10 2.046901 1 C s 12 1.700480 1 C py 216 -1.622058 9 H s Vector 184 Occ=0.000000D+00 E= 4.871093D+00 MO Center= 8.3D-02, -5.8D-02, 1.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.333310 3 N dyz 167 0.889431 6 N dyz 86 -0.883605 3 N dyz 196 0.887320 7 N dyz 173 -0.777375 6 N dyz 202 -0.751725 7 N dyz 194 0.710040 7 N dxz 200 -0.486183 7 N dxz 6 0.347997 1 C s 70 0.339251 3 N py Vector 185 Occ=0.000000D+00 E= 4.900776D+00 MO Center= 8.0D-01, -2.6D-01, 1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.078044 7 N s 6 -2.465717 1 C s 24 -2.003102 1 C dxx 27 -1.686363 1 C dyy 181 -1.535276 7 N px 185 -1.503696 7 N px 7 -1.414402 1 C px 198 1.298988 7 N dxx 97 1.263652 4 C s 11 -1.168723 1 C px Vector 186 Occ=0.000000D+00 E= 4.909333D+00 MO Center= 9.2D-01, -1.5D-01, 8.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.180532 7 N s 6 2.042916 1 C s 24 1.610915 1 C dxx 27 1.391211 1 C dyy 185 1.372416 7 N px 181 1.234842 7 N px 198 -1.107083 7 N dxx 68 1.070378 3 N s 7 1.058627 1 C px 126 0.952624 5 O s Vector 187 Occ=0.000000D+00 E= 4.952423D+00 MO Center= 5.7D-01, -5.4D-01, 7.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.540115 7 N dyz 97 -1.260144 4 C s 10 1.210740 1 C s 202 -1.187588 7 N dyz 184 -1.112446 7 N s 93 0.745106 4 C s 194 -0.736360 7 N dxz 155 0.706476 6 N s 80 -0.621896 3 N dyz 83 -0.590971 3 N dxy Vector 188 Occ=0.000000D+00 E= 4.957109D+00 MO Center= 8.4D-02, -7.6D-02, 5.1D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.349864 1 C s 97 -2.885753 4 C s 155 2.314425 6 N s 184 -2.311252 7 N s 93 1.528161 4 C s 66 -1.355872 3 N py 95 -1.248025 4 C py 83 -1.127529 3 N dxy 6 -1.109645 1 C s 186 -1.001702 7 N py Vector 189 Occ=0.000000D+00 E= 5.002038D+00 MO Center= 3.7D-01, 3.8D-01, 2.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 1.330257 6 N dyz 97 1.174061 4 C s 68 -1.139176 3 N s 155 -1.117711 6 N s 173 -1.117717 6 N dyz 80 -1.074592 3 N dyz 86 0.982835 3 N dyz 184 0.962329 7 N s 159 0.850510 6 N s 165 0.717720 6 N dxz Vector 190 Occ=0.000000D+00 E= 5.038433D+00 MO Center= -7.9D-01, 7.0D-02, -8.7D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.645507 3 N dxz 84 -1.524497 3 N dxz 68 1.364670 3 N s 188 1.041453 7 N s 69 0.945438 3 N px 159 -0.914640 6 N s 12 -0.772195 1 C py 28 0.730895 1 C dyz 155 0.726982 6 N s 115 -0.581750 4 C dyz Vector 191 Occ=0.000000D+00 E= 5.076878D+00 MO Center= 5.1D-01, 1.4D-01, 4.9D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.451265 3 N s 184 2.244354 7 N s 97 -1.615733 4 C s 157 1.580719 6 N py 188 -1.457625 7 N s 10 -1.428993 1 C s 159 1.338362 6 N s 186 1.123734 7 N py 225 -0.980098 10 H s 165 0.973590 6 N dxz Vector 192 Occ=0.000000D+00 E= 5.088276D+00 MO Center= 2.7D-01, 2.6D-02, 3.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.017712 7 N s 68 3.010647 3 N s 10 -2.856308 1 C s 97 -1.957540 4 C s 157 1.504163 6 N py 186 1.382581 7 N py 215 -1.330929 9 H s 188 -1.175028 7 N s 126 1.024584 5 O s 65 -0.983677 3 N px Vector 193 Occ=0.000000D+00 E= 5.111665D+00 MO Center= 4.7D-02, 4.2D-01, -9.5D-04, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.456101 6 N s 188 1.794112 7 N s 10 -1.780657 1 C s 159 -1.649256 6 N s 184 1.304941 7 N s 215 -1.247059 9 H s 25 -1.184231 1 C dxy 185 -1.130454 7 N px 161 1.027716 6 N py 65 -0.970371 3 N px Vector 194 Occ=0.000000D+00 E= 5.125308D+00 MO Center= -6.2D-01, -1.3D+00, -3.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.618984 3 N s 97 -1.534040 4 C s 12 -1.296588 1 C py 11 1.066545 1 C px 155 1.054516 6 N s 69 1.031528 3 N px 38 -0.936745 2 O pz 170 -0.939808 6 N dxy 99 0.842082 4 C py 72 0.802410 3 N s Vector 195 Occ=0.000000D+00 E= 5.142923D+00 MO Center= 6.4D-01, 2.9D-01, 6.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.357689 3 N s 155 -2.078080 6 N s 170 2.014004 6 N dxy 157 -1.980592 6 N py 98 1.617384 4 C px 126 -1.621050 5 O s 14 1.281264 1 C s 99 1.223018 4 C py 101 -1.198668 4 C s 186 -1.200778 7 N py Vector 196 Occ=0.000000D+00 E= 5.207595D+00 MO Center= -2.9D-01, 2.0D+00, -8.3D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.451858 5 O pz 121 -1.174772 5 O pz 68 -1.054947 3 N s 129 -0.856897 5 O pz 97 0.848252 4 C s 184 -0.637407 7 N s 171 0.518914 6 N dxz 133 0.499401 5 O pz 39 -0.466674 2 O s 104 -0.467829 4 C pz Vector 197 Occ=0.000000D+00 E= 5.245285D+00 MO Center= -1.7D-01, 1.3D-01, -2.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.383862 7 N s 83 -2.393107 3 N dxy 126 1.818482 5 O s 99 -1.768552 4 C py 12 -1.730438 1 C py 170 -1.729363 6 N dxy 199 -1.450101 7 N dxy 77 1.380814 3 N dxy 185 -1.387002 7 N px 43 -1.277694 2 O s Vector 198 Occ=0.000000D+00 E= 5.276972D+00 MO Center= 8.0D-01, -2.5D-01, 9.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.374189 6 N s 184 -6.118670 7 N s 186 -2.704777 7 N py 159 -2.516485 6 N s 12 2.078539 1 C py 39 2.080941 2 O s 188 1.707885 7 N s 199 1.699494 7 N dxy 99 1.455150 4 C py 11 1.384372 1 C px Vector 199 Occ=0.000000D+00 E= 5.311551D+00 MO Center= 8.6D-01, 1.1D-01, 9.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.371160 6 N s 99 2.114585 4 C py 101 1.919887 4 C s 14 -1.554089 1 C s 188 1.464473 7 N s 130 -1.311042 5 O s 170 -1.289744 6 N dxy 186 -1.254580 7 N py 93 -1.236398 4 C s 97 1.222696 4 C s Vector 200 Occ=0.000000D+00 E= 5.322553D+00 MO Center= -6.7D-01, -2.1D-01, -6.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.019417 6 N s 188 -2.775761 7 N s 184 -2.479053 7 N s 68 -2.399266 3 N s 101 -2.027149 4 C s 83 -1.985643 3 N dxy 97 -1.739876 4 C s 93 1.540775 4 C s 14 1.530130 1 C s 11 1.479222 1 C px Vector 201 Occ=0.000000D+00 E= 5.387920D+00 MO Center= -3.0D-01, 1.1D+00, -6.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.232445 1 C s 188 -2.138377 7 N s 159 1.515139 6 N s 14 1.503912 1 C s 11 1.220627 1 C px 6 -1.183419 1 C s 216 -1.173157 9 H s 101 -1.142706 4 C s 70 -1.134259 3 N py 98 -1.102755 4 C px Vector 202 Occ=0.000000D+00 E= 5.592067D+00 MO Center= 7.8D-01, -4.0D-01, 9.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.298478 7 N s 155 -3.543465 6 N s 159 3.089945 6 N s 188 -2.876435 7 N s 25 2.799666 1 C dxy 97 -2.018563 4 C s 101 -1.958639 4 C s 180 -1.906311 7 N s 225 1.579730 10 H s 199 1.501592 7 N dxy Vector 203 Occ=0.000000D+00 E= 5.734925D+00 MO Center= -2.4D-02, 3.4D-01, -1.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.652501 6 N s 184 -2.502519 7 N s 112 2.332242 4 C dxy 215 -2.315129 9 H s 72 -2.254876 3 N s 225 1.766215 10 H s 65 -1.734248 3 N px 152 -1.715387 6 N px 10 1.505674 1 C s 69 -1.489018 3 N px Vector 204 Occ=0.000000D+00 E= 5.782623D+00 MO Center= 4.9D-02, -3.9D-01, 3.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.233986 7 N s 112 -1.997102 4 C dxy 25 -1.514713 1 C dxy 83 1.477727 3 N dxy 94 1.301460 4 C px 98 1.277615 4 C px 68 1.241866 3 N s 66 1.223421 3 N py 159 -1.206947 6 N s 170 1.208281 6 N dxy Vector 205 Occ=0.000000D+00 E= 5.800521D+00 MO Center= 2.8D-02, -2.7D-01, 2.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.799375 4 C s 12 1.636264 1 C py 114 -1.477753 4 C dyy 82 1.198647 3 N dxx 184 -1.176321 7 N s 215 -1.126095 9 H s 69 -1.117475 3 N px 10 1.049972 1 C s 226 -0.979983 10 H s 205 0.966662 8 H s Vector 206 Occ=0.000000D+00 E= 5.962564D+00 MO Center= -1.7D-01, -8.2D-01, 2.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.338095 6 N s 27 -2.131256 1 C dyy 68 1.785478 3 N s 7 1.641909 1 C px 11 1.562668 1 C px 188 -1.395537 7 N s 184 -1.312335 7 N s 69 1.288559 3 N px 112 1.289070 4 C dxy 170 1.289666 6 N dxy Vector 207 Occ=0.000000D+00 E= 5.997978D+00 MO Center= -9.1D-02, 3.1D-01, -4.8D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.527307 3 N s 215 -3.492341 9 H s 225 2.974945 10 H s 155 -2.601478 6 N s 82 2.177982 3 N dxx 170 -1.891735 6 N dxy 159 1.771327 6 N s 72 -1.671250 3 N s 69 -1.598821 3 N px 156 -1.602775 6 N px Vector 208 Occ=0.000000D+00 E= 6.293191D+00 MO Center= -5.5D-01, -1.3D+00, -1.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.979399 1 C dxy 37 -1.954498 2 O py 8 -1.558247 1 C py 27 1.530320 1 C dyy 155 -1.430216 6 N s 93 1.238868 4 C s 68 -1.175228 3 N s 7 -1.155708 1 C px 114 1.151412 4 C dyy 33 1.092466 2 O py Vector 209 Occ=0.000000D+00 E= 6.567044D+00 MO Center= -3.2D-01, 1.6D+00, -8.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.220961 4 C dyy 95 2.762216 4 C py 124 2.291265 5 O py 93 1.823700 4 C s 25 -1.705255 1 C dxy 143 -1.615221 5 O dyy 112 -1.514654 4 C dxy 155 -1.415630 6 N s 126 -1.332721 5 O s 128 1.300563 5 O py Vector 210 Occ=0.000000D+00 E= 6.845815D+00 MO Center= -3.6D-01, 2.4D+00, -1.0D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.879730 5 O dxz 142 -0.979710 5 O dxz 113 0.499944 4 C dxz 138 0.397526 5 O dyz 86 0.221973 3 N dyz 144 -0.209060 5 O dyz 139 0.201267 5 O dzz 134 -0.197771 5 O dxx 173 -0.168778 6 N dyz 159 -0.165279 6 N s Vector 211 Occ=0.000000D+00 E= 6.904038D+00 MO Center= -3.9D-01, 2.1D+00, -9.8D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.135864 4 C dyy 134 -0.902106 5 O dxx 139 0.871564 5 O dzz 126 -0.796928 5 O s 112 -0.730754 4 C dxy 95 0.721905 4 C py 99 0.604866 4 C py 111 -0.601612 4 C dxx 145 -0.604021 5 O dzz 188 -0.572282 7 N s Vector 212 Occ=0.000000D+00 E= 6.916088D+00 MO Center= -8.0D-01, -1.9D+00, -4.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.196199 1 C dxy 52 0.910166 2 O dzz 11 -0.859934 1 C px 48 0.819168 2 O dxy 47 -0.771140 2 O dxx 184 0.737975 7 N s 54 -0.734165 2 O dxy 39 -0.642860 2 O s 58 -0.625906 2 O dzz 24 -0.593827 1 C dxx Vector 213 Occ=0.000000D+00 E= 6.975039D+00 MO Center= -8.3D-01, -2.1D+00, -4.9D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.439154 2 O dyz 49 1.251023 2 O dxz 57 -0.999192 2 O dyz 68 -0.933520 3 N s 55 -0.898513 2 O dxz 28 -0.608724 1 C dyz 39 -0.585532 2 O s 184 0.556098 7 N s 25 0.542656 1 C dxy 42 -0.537657 2 O pz Vector 214 Occ=0.000000D+00 E= 7.089684D+00 MO Center= -3.7D-01, 2.3D+00, -8.8D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.946128 5 O dyz 144 -1.443439 5 O dyz 115 -1.060758 4 C dyz 129 0.527169 5 O pz 184 0.514943 7 N s 114 0.504055 4 C dyy 136 -0.410576 5 O dxz 155 -0.343900 6 N s 84 -0.305196 3 N dxz 142 0.305364 5 O dxz Vector 215 Occ=0.000000D+00 E= 7.139997D+00 MO Center= -8.4D-01, -2.1D+00, -4.3D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.301399 2 O s 27 -1.674349 1 C dyy 40 1.550674 2 O px 205 -1.418535 8 H s 49 -1.377607 2 O dxz 55 1.054217 2 O dxz 184 1.033647 7 N s 25 0.934764 1 C dxy 6 -0.879126 1 C s 54 0.863988 2 O dxy Vector 216 Occ=0.000000D+00 E= 7.283960D+00 MO Center= -7.1D-01, -9.7D-01, -5.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.249416 2 O s 126 2.171025 5 O s 41 1.659068 2 O py 24 -1.579011 1 C dxx 159 -1.558419 6 N s 6 -1.408789 1 C s 12 1.279209 1 C py 25 -1.175349 1 C dxy 128 -1.075532 5 O py 114 -1.023568 4 C dyy Vector 217 Occ=0.000000D+00 E= 7.300202D+00 MO Center= -3.5D-01, 2.4D+00, -1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.571511 4 C dxy 135 -1.798392 5 O dxy 141 1.685717 5 O dxy 127 -0.952367 5 O px 184 -0.833171 7 N s 111 -0.647224 4 C dxx 151 0.631263 6 N s 68 0.602464 3 N s 159 0.603003 6 N s 64 -0.572697 3 N s Vector 218 Occ=0.000000D+00 E= 7.361904D+00 MO Center= -5.2D-01, 8.2D-01, -7.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.149885 5 O s 39 -4.971450 2 O s 114 -2.880556 4 C dyy 99 -2.761628 4 C py 128 -2.722504 5 O py 12 -2.548358 1 C py 184 1.980379 7 N s 93 -1.622760 4 C s 159 -1.481042 6 N s 111 -1.431857 4 C dxx Vector 219 Occ=0.000000D+00 E= 7.423717D+00 MO Center= -8.2D-01, -1.8D+00, -4.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -2.484482 5 O s 41 2.274006 2 O py 188 -2.127584 7 N s 101 -1.936779 4 C s 54 1.768812 2 O dxy 14 1.759414 1 C s 27 -1.724921 1 C dyy 12 1.647784 1 C py 11 1.631502 1 C px 205 1.633599 8 H s Vector 220 Occ=0.000000D+00 E= 8.786654D+00 MO Center= -2.5D-01, -7.6D-01, 4.9D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.093865 1 C s 6 5.483783 1 C s 97 3.870642 4 C s 18 -3.041755 1 C dxx 23 -3.041535 1 C dzz 21 -3.009140 1 C dyy 24 -2.933173 1 C dxx 27 -2.910159 1 C dyy 29 -2.861018 1 C dzz 93 1.932562 4 C s Vector 221 Occ=0.000000D+00 E= 8.860122D+00 MO Center= -1.3D-01, 1.0D+00, -6.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.717946 4 C s 93 5.438990 4 C s 159 -3.619251 6 N s 114 -3.148792 4 C dyy 188 3.140766 7 N s 108 -3.019177 4 C dyy 110 -2.991574 4 C dzz 105 -2.961007 4 C dxx 116 -2.783967 4 C dzz 111 -2.754049 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.272825D+01 MO Center= 1.0D+00, -2.2D-01, 1.2D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.102110 7 N s 155 -5.847458 6 N s 188 -5.008552 7 N s 180 4.949433 7 N s 159 4.460876 6 N s 151 -3.846837 6 N s 14 2.763735 1 C s 197 -2.512232 7 N dzz 192 -2.498590 7 N dxx 101 -2.446480 4 C s Vector 223 Occ=0.000000D+00 E= 1.280918D+01 MO Center= -9.9D-01, 1.6D-01, -1.1D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.546783 3 N s 64 6.504403 3 N s 81 -3.286827 3 N dzz 79 -3.243837 3 N dyy 76 -3.217200 3 N dxx 82 -3.012514 3 N dxx 85 -2.926280 3 N dyy 87 -2.801341 3 N dzz 60 -1.891762 3 N s 72 -1.846394 3 N s Vector 224 Occ=0.000000D+00 E= 1.287882D+01 MO Center= 1.0D+00, 3.5D-02, 1.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.272233 6 N s 155 5.200070 6 N s 180 4.623171 7 N s 184 4.032626 7 N s 166 -2.564295 6 N dyy 168 -2.518957 6 N dzz 163 -2.477417 6 N dxx 172 -2.175022 6 N dyy 195 -2.141706 7 N dyy 169 -2.117092 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.768215D+01 MO Center= -7.7D-01, -1.3D+00, -6.1D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 6.920721 2 O s 39 5.942055 2 O s 122 3.391402 5 O s 47 -3.008731 2 O dxx 50 -2.999963 2 O dyy 52 -3.004862 2 O dzz 126 2.687654 5 O s 56 -2.539517 2 O dyy 53 -2.520726 2 O dxx 58 -2.525290 2 O dzz Vector 226 Occ=0.000000D+00 E= 1.776099D+01 MO Center= -4.6D-01, 1.6D+00, -9.3D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.398574 5 O s 122 6.730990 5 O s 39 -3.675231 2 O s 35 -3.212524 2 O s 137 -3.014765 5 O dyy 134 -2.994755 5 O dxx 139 -3.001222 5 O dzz 140 -2.649501 5 O dxx 145 -2.637076 5 O dzz 99 -2.609118 4 C py Vector 227 Occ=0.000000D+00 E= 3.575820D+01 MO Center= -1.1D-01, 1.2D+00, -7.5D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.332804 4 C s 93 5.151463 4 C s 89 -4.547444 4 C s 159 -3.919703 6 N s 111 -3.362945 4 C dxx 116 -3.361442 4 C dzz 114 -3.267303 4 C dyy 188 3.081727 7 N s 110 -2.866405 4 C dzz 105 -2.772193 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.584969D+01 MO Center= -2.6D-01, -9.4D-01, 1.3D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.762441 1 C s 6 5.282196 1 C s 2 -4.559340 1 C s 29 -3.359417 1 C dzz 27 -3.285376 1 C dyy 24 -3.190284 1 C dxx 97 3.113401 4 C s 188 -2.973475 7 N s 23 -2.875840 1 C dzz 18 -2.755132 1 C dxx Vector 229 Occ=0.000000D+00 E= 5.020786D+01 MO Center= 6.8D-01, -3.2D-01, 8.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.846005 7 N s 180 4.149508 7 N s 176 -3.453827 7 N s 188 -3.424408 7 N s 68 3.321164 3 N s 155 3.060942 6 N s 151 2.634796 6 N s 201 -2.142441 7 N dyy 147 -2.109534 6 N s 203 -2.086739 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.114447D+01 MO Center= 6.7D-01, -2.3D-02, 7.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -6.952223 7 N s 155 6.626002 6 N s 188 5.318684 7 N s 159 -4.697392 6 N s 68 4.234598 3 N s 147 -2.960264 6 N s 180 -2.965467 7 N s 151 2.879841 6 N s 176 2.797921 7 N s 101 2.733465 4 C s Vector 231 Occ=0.000000D+00 E= 5.130163D+01 MO Center= -2.7D-01, 3.1D-01, -2.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.532001 3 N s 155 -5.042218 6 N s 64 3.964103 3 N s 159 3.957206 6 N s 60 -3.656125 3 N s 151 -2.863385 6 N s 82 -2.738392 3 N dxx 72 -2.649035 3 N s 147 2.648110 6 N s 85 -2.554189 3 N dyy Vector 232 Occ=0.000000D+00 E= 6.702180D+01 MO Center= -4.6D-01, 1.5D+00, -9.3D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.557827 5 O s 122 4.584901 5 O s 118 -3.889416 5 O s 117 2.435482 5 O s 35 2.386195 2 O s 39 2.350310 2 O s 140 -2.288561 5 O dxx 145 -2.283136 5 O dzz 143 -2.226471 5 O dyy 134 -2.094389 5 O dxx Vector 233 Occ=0.000000D+00 E= 6.740638D+01 MO Center= -7.6D-01, -1.3D+00, -6.1D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.529080 2 O s 35 4.622275 2 O s 126 -4.197922 5 O s 31 -3.923963 2 O s 184 -2.944028 7 N s 30 2.443060 2 O s 43 -2.414379 2 O s 53 -2.344107 2 O dxx 56 -2.351331 2 O dyy 58 -2.345111 2 O dzz center of mass -------------- x = -0.17000999 y = 0.09825980 z = -0.01992196 moments of inertia (a.u.) ------------------ 801.480773185521 -59.148546175284 -23.978044624743 -59.148546175284 241.814957114786 20.484480470809 -23.978044624743 20.484480470809 1034.634371136348 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.133643 4.418705 4.418705 -8.971053 1 0 1 0 -1.322660 -2.450581 -2.450581 3.578503 1 0 0 1 0.258268 0.465139 0.465139 -0.672009 2 2 0 0 -25.449723 -79.980638 -79.980638 134.511553 2 1 1 0 3.261441 -15.165183 -15.165183 33.591807 2 1 0 1 0.193424 -6.508576 -6.508576 13.210575 2 0 2 0 -33.936918 -224.384359 -224.384359 414.831800 2 0 1 1 -1.955074 5.480672 5.480672 -12.916418 2 0 0 2 -29.504376 -16.193059 -16.193059 2.881743 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.501306 -1.893082 0.027932 -0.004102 -0.031438 0.008608 2 O -1.608284 -4.105643 -0.083717 0.019665 0.010787 0.002930 3 N -1.893611 0.300201 -0.214547 -0.007230 0.004112 0.001560 4 C -0.202422 2.344356 -0.146374 0.003128 -0.012565 -0.010341 5 O -0.679629 4.596677 -0.191662 -0.003839 0.018761 0.005124 6 N 2.065843 1.135848 0.214520 0.005355 -0.001992 0.003585 7 N 1.872036 -1.473691 0.223705 -0.005817 -0.000911 -0.004752 8 H -0.761590 -5.237825 1.022903 -0.007803 0.010745 -0.004794 9 H -3.757427 0.453235 -0.559095 -0.001393 0.000362 -0.001544 10 H 3.763758 1.990666 0.212117 0.002037 0.002139 -0.000376 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 13.53 | ---------------------------------------- | WALL | 0.01 | 13.56 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 12 -392.70494961 -4.2D-04 0.02446 0.00565 0.03494 0.09791 1347.6 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.31053 -0.02446 2 Stretch 1 3 1.38072 0.00939 3 Stretch 1 7 1.27958 -0.00211 4 Stretch 2 8 0.95007 -0.01340 5 Stretch 3 4 1.40440 0.00415 6 Stretch 3 9 1.00626 0.00168 7 Stretch 4 5 1.21857 0.01905 8 Stretch 4 6 1.37339 0.00525 9 Stretch 6 7 1.38472 0.00368 10 Stretch 6 10 1.00594 0.00278 11 Bend 1 2 8 108.95394 -0.00155 12 Bend 1 3 4 107.76023 -0.00169 13 Bend 1 3 9 127.41003 0.00104 14 Bend 1 7 6 104.20401 0.00363 15 Bend 2 1 3 120.55004 0.00103 16 Bend 2 1 7 126.67848 -0.00046 17 Bend 3 1 7 112.67357 -0.00062 18 Bend 3 4 5 128.37481 0.00089 19 Bend 3 4 6 101.64500 -0.00110 20 Bend 4 3 9 124.55918 0.00065 21 Bend 4 6 7 113.58580 -0.00026 22 Bend 4 6 10 124.82428 -0.00047 23 Bend 5 4 6 129.73939 0.00007 24 Bend 7 6 10 120.97060 0.00072 25 Torsion 1 3 4 5 -176.52862 0.00152 26 Torsion 1 3 4 6 -1.78264 0.00002 27 Torsion 1 7 6 4 -3.79662 -0.00074 28 Torsion 1 7 6 10 -175.19439 -0.00062 29 Torsion 2 1 3 4 -177.08602 0.00040 30 Torsion 2 1 3 9 -2.89355 0.00048 31 Torsion 2 1 7 6 178.84872 -0.00014 32 Torsion 3 1 2 8 -145.83575 0.00138 33 Torsion 3 1 7 6 2.46193 0.00065 34 Torsion 3 4 6 7 3.43342 0.00031 35 Torsion 3 4 6 10 174.44536 0.00031 36 Torsion 4 3 1 7 -0.45061 -0.00040 37 Torsion 5 4 3 9 9.07210 0.00140 38 Torsion 5 4 6 7 178.07657 -0.00115 39 Torsion 5 4 6 10 -10.91149 -0.00116 40 Torsion 6 4 3 9 -176.18192 -0.00010 41 Torsion 7 1 2 8 38.03599 0.00229 42 Torsion 7 1 3 9 173.74186 -0.00031 Restricting large step in mode 1 eval= 9.1D-06 step=-1.9D+02 new=-3.0D-01 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 1348.9 Time prior to 1st pass: 1348.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7038534552 -6.95D+02 6.65D-04 1.24D-02 1356.0 d= 0,ls=0.0,diis 2 -392.7054242544 -1.57D-03 1.22D-04 7.03D-04 1363.2 d= 0,ls=0.0,diis 3 -392.7054575793 -3.33D-05 5.35D-05 6.83D-04 1370.5 d= 0,ls=0.0,diis 4 -392.7055163222 -5.87D-05 1.54D-05 2.00D-05 1377.8 d= 0,ls=0.0,diis 5 -392.7055181855 -1.86D-06 6.22D-06 5.10D-06 1385.0 d= 0,ls=0.0,diis 6 -392.7055187422 -5.57D-07 2.32D-06 3.83D-07 1392.3 Total DFT energy = -392.705518742169 One electron energy = -1134.419598382346 Coulomb energy = 488.872451780156 Exchange-Corr. energy = -49.826980438345 Nuclear repulsion energy = 302.668608298366 Numeric. integr. density = 51.999985848878 Total iterative time = 43.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970340D+01 MO Center= -8.7D-01, -2.2D+00, -2.3D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553995 2 O s 31 0.464385 2 O s 39 0.025393 2 O s Vector 2 Occ=2.000000D+00 E=-1.960257D+01 MO Center= -3.5D-01, 2.4D+00, -1.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.554000 5 O s 118 0.464472 5 O s 126 0.028747 5 O s Vector 3 Occ=2.000000D+00 E=-1.482435D+01 MO Center= 1.1D+00, 5.9D-01, 1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560329 6 N s 147 0.458877 6 N s 155 0.039060 6 N s Vector 4 Occ=2.000000D+00 E=-1.481895D+01 MO Center= -9.9D-01, 1.7D-01, -1.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560313 3 N s 60 0.458897 3 N s 68 0.037503 3 N s Vector 5 Occ=2.000000D+00 E=-1.479484D+01 MO Center= 9.8D-01, -8.0D-01, 1.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560338 7 N s 176 0.458833 7 N s 184 0.041597 7 N s 188 -0.028489 7 N s Vector 6 Occ=2.000000D+00 E=-1.069477D+01 MO Center= -2.7D-01, -1.0D+00, 8.0D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566464 1 C s 2 0.453234 1 C s 10 0.069339 1 C s 6 0.028120 1 C s Vector 7 Occ=2.000000D+00 E=-1.069129D+01 MO Center= -1.1D-01, 1.2D+00, -7.9D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566514 4 C s 89 0.453277 4 C s 97 0.068133 4 C s 93 0.026870 4 C s Vector 8 Occ=2.000000D+00 E=-1.263558D+00 MO Center= -4.4D-01, -1.4D+00, 3.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.409127 2 O s 39 0.254105 2 O s 6 0.212572 1 C s 64 0.145515 3 N s 180 0.146077 7 N s 31 -0.139948 2 O s 151 0.124454 6 N s 10 0.101179 1 C s 30 -0.090106 2 O s 2 -0.089520 1 C s Vector 9 Occ=2.000000D+00 E=-1.209213D+00 MO Center= -6.6D-02, 6.3D-02, 5.7D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.269571 2 O s 151 -0.243254 6 N s 93 -0.204855 4 C s 122 -0.200710 5 O s 39 0.194363 2 O s 64 -0.173584 3 N s 126 -0.154179 5 O s 180 -0.146828 7 N s 97 -0.092927 4 C s 31 -0.092061 2 O s Vector 10 Occ=2.000000D+00 E=-1.143791D+00 MO Center= -6.1D-02, 1.3D+00, -4.7D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.409506 5 O s 126 0.273047 5 O s 180 -0.194740 7 N s 151 -0.144884 6 N s 118 -0.140935 5 O s 93 0.131383 4 C s 35 0.113703 2 O s 95 0.112035 4 C py 91 0.094426 4 C py 124 -0.091665 5 O py Vector 11 Occ=2.000000D+00 E=-1.044229D+00 MO Center= -3.5D-01, 1.3D-01, -5.8D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.425232 3 N s 151 -0.224486 6 N s 68 0.182715 3 N s 180 -0.175707 7 N s 60 -0.145580 3 N s 155 -0.120932 6 N s 184 -0.099528 7 N s 59 -0.093775 3 N s 122 -0.082131 5 O s 147 0.079287 6 N s Vector 12 Occ=2.000000D+00 E=-9.478818D-01 MO Center= 5.4D-01, 1.5D-02, 5.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.308988 6 N s 180 -0.288312 7 N s 6 -0.216888 1 C s 155 0.146160 6 N s 122 -0.143349 5 O s 93 0.135099 4 C s 184 -0.118460 7 N s 35 0.114101 2 O s 147 -0.104254 6 N s 181 0.100496 7 N px Vector 13 Occ=2.000000D+00 E=-7.738068D-01 MO Center= -2.0D-01, -4.5D-01, 1.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.207116 4 C s 37 -0.178874 2 O py 66 0.153686 3 N py 6 -0.142462 1 C s 152 -0.137772 6 N px 7 0.130069 1 C px 33 -0.120475 2 O py 41 -0.116479 2 O py 151 -0.115758 6 N s 225 -0.115383 10 H s Vector 14 Occ=2.000000D+00 E=-7.560107D-01 MO Center= -2.5D-01, -2.0D-01, -1.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.235222 1 C s 180 -0.166538 7 N s 93 0.158826 4 C s 65 0.156606 3 N px 215 -0.144093 9 H s 37 0.139287 2 O py 64 -0.133283 3 N s 152 -0.133844 6 N px 68 -0.118567 3 N s 153 0.115166 6 N py Vector 15 Occ=2.000000D+00 E=-6.683981D-01 MO Center= -3.3D-01, -4.3D-01, -1.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.204164 1 C py 66 -0.172672 3 N py 93 -0.156570 4 C s 182 0.141271 7 N py 4 0.132128 1 C py 153 -0.128628 6 N py 37 -0.123736 2 O py 126 0.124261 5 O s 65 0.122076 3 N px 122 0.119284 5 O s Vector 16 Occ=2.000000D+00 E=-6.389657D-01 MO Center= -5.6D-02, -6.4D-01, 4.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 -0.173934 6 N py 37 0.166192 2 O py 38 -0.134364 2 O pz 205 -0.133467 8 H s 66 0.128873 3 N py 6 -0.115156 1 C s 39 0.115057 2 O s 149 -0.114068 6 N py 182 0.112656 7 N py 33 0.111834 2 O py Vector 17 Occ=2.000000D+00 E=-5.963182D-01 MO Center= -1.4D-01, -3.8D-01, -1.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.178724 1 C pz 67 0.159320 3 N pz 183 0.142670 7 N pz 154 0.141571 6 N pz 38 0.136833 2 O pz 71 0.127514 3 N pz 96 0.127031 4 C pz 42 0.116065 2 O pz 5 0.113049 1 C pz 37 0.110735 2 O py Vector 18 Occ=2.000000D+00 E=-5.910353D-01 MO Center= 8.8D-02, 5.6D-01, -2.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.244776 6 N px 65 0.220557 3 N px 94 -0.184399 4 C px 225 0.174739 10 H s 148 0.163689 6 N px 215 -0.158909 9 H s 61 0.146336 3 N px 156 0.136476 6 N px 224 0.124639 10 H s 90 -0.123529 4 C px Vector 19 Occ=2.000000D+00 E=-5.338382D-01 MO Center= -4.6D-01, -6.6D-03, -8.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.201283 2 O px 124 0.190462 5 O py 126 0.189966 5 O s 39 -0.176554 2 O s 122 0.156805 5 O s 38 0.153334 2 O pz 40 0.153589 2 O px 32 0.137568 2 O px 95 -0.135987 4 C py 120 0.134144 5 O py Vector 20 Occ=2.000000D+00 E=-5.237337D-01 MO Center= -3.1D-01, 9.5D-01, -5.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.235011 5 O s 124 0.232042 5 O py 38 -0.189569 2 O pz 122 0.179365 5 O s 120 0.164307 5 O py 42 -0.157102 2 O pz 95 -0.151385 4 C py 93 -0.149865 4 C s 128 0.146764 5 O py 34 -0.127424 2 O pz Vector 21 Occ=2.000000D+00 E=-4.912063D-01 MO Center= -5.2D-01, -8.9D-01, -1.0D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.302074 2 O px 40 0.255876 2 O px 32 0.204323 2 O px 39 -0.130681 2 O s 38 -0.116961 2 O pz 42 -0.116760 2 O pz 9 -0.108716 1 C pz 96 0.105273 4 C pz 125 0.104348 5 O pz 124 -0.103572 5 O py Vector 22 Occ=2.000000D+00 E=-4.310746D-01 MO Center= 3.2D-01, 1.9D-01, -1.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.208049 5 O pz 183 -0.180478 7 N pz 129 0.177764 5 O pz 187 -0.146227 7 N pz 154 -0.145042 6 N pz 121 0.139476 5 O pz 180 0.139771 7 N s 181 0.137295 7 N px 38 0.131398 2 O pz 96 0.126505 4 C pz Vector 23 Occ=2.000000D+00 E=-4.272216D-01 MO Center= 6.5D-01, -1.7D-01, 1.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.220959 7 N px 180 0.215154 7 N s 184 0.202398 7 N s 185 0.178526 7 N px 177 0.156354 7 N px 182 -0.148124 7 N py 123 0.134414 5 O px 183 0.131774 7 N pz 186 -0.127474 7 N py 6 -0.125972 1 C s Vector 24 Occ=2.000000D+00 E=-3.933647D-01 MO Center= -4.6D-01, 1.3D-01, -5.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.323427 3 N pz 71 0.295431 3 N pz 63 0.208099 3 N pz 154 -0.191013 6 N pz 158 -0.174752 6 N pz 38 -0.141921 2 O pz 42 -0.133214 2 O pz 125 -0.124191 5 O pz 150 -0.122573 6 N pz 129 -0.106923 5 O pz Vector 25 Occ=2.000000D+00 E=-3.560234D-01 MO Center= -1.4D-01, 1.7D+00, -6.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.365393 5 O px 127 0.332132 5 O px 119 0.248180 5 O px 159 -0.171287 6 N s 184 -0.154799 7 N s 112 0.144817 4 C dxy 66 0.127051 3 N py 182 0.103001 7 N py 152 0.090631 6 N px 153 -0.090481 6 N py Vector 26 Occ=2.000000D+00 E=-2.963573D-01 MO Center= 2.9D-01, 3.7D-01, 2.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 -0.245292 6 N pz 154 -0.237489 6 N pz 125 0.225423 5 O pz 183 0.221380 7 N pz 187 0.215027 7 N pz 129 0.208507 5 O pz 9 0.165446 1 C pz 13 0.154831 1 C pz 150 -0.155205 6 N pz 121 0.151549 5 O pz Vector 27 Occ=0.000000D+00 E=-1.349207D-02 MO Center= -7.6D-01, -2.4D+00, 6.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 -1.708957 8 H s 101 1.575313 4 C s 188 1.467479 7 N s 16 -1.350967 1 C py 14 -1.217088 1 C s 72 1.085688 3 N s 217 -0.891193 9 H s 103 -0.530408 4 C py 73 -0.390670 3 N px 227 -0.357988 10 H s Vector 28 Occ=0.000000D+00 E= 6.318660D-03 MO Center= 2.2D-01, -1.3D-01, 3.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -1.513595 10 H s 207 1.436963 8 H s 217 -1.371891 9 H s 188 1.101475 7 N s 16 0.868239 1 C py 160 0.702088 6 N px 161 0.559373 6 N py 73 -0.533982 3 N px 226 -0.521463 10 H s 72 0.464016 3 N s Vector 29 Occ=0.000000D+00 E= 1.211491D-02 MO Center= 1.5D-01, 4.4D-01, -7.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.221682 9 H s 227 -2.164895 10 H s 188 1.902471 7 N s 73 1.560653 3 N px 14 -1.510804 1 C s 160 1.516047 6 N px 159 -1.339633 6 N s 101 1.273417 4 C s 16 -0.807110 1 C py 216 0.777993 9 H s Vector 30 Occ=0.000000D+00 E= 4.057937D-02 MO Center= -2.6D-01, -5.6D-01, 7.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.064031 1 C py 14 1.566773 1 C s 17 1.417491 1 C pz 101 -1.101940 4 C s 72 -0.979999 3 N s 104 0.883858 4 C pz 160 0.882497 6 N px 103 0.861885 4 C py 97 0.745273 4 C s 75 -0.690425 3 N pz Vector 31 Occ=0.000000D+00 E= 5.040621D-02 MO Center= -1.1D-02, -1.9D-01, -9.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.137141 1 C s 101 5.045235 4 C s 72 -3.289793 3 N s 188 -3.144151 7 N s 10 1.871120 1 C s 97 1.750136 4 C s 217 -1.579871 9 H s 159 -1.525903 6 N s 227 -1.526084 10 H s 73 -1.411786 3 N px Vector 32 Occ=0.000000D+00 E= 5.982959D-02 MO Center= -1.1D+00, 7.9D-01, -2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 3.163188 4 C py 15 2.678893 1 C px 101 -2.529078 4 C s 16 2.357159 1 C py 72 2.193025 3 N s 130 -2.107407 5 O s 159 2.104906 6 N s 188 -1.673345 7 N s 43 1.567388 2 O s 207 1.478011 8 H s Vector 33 Occ=0.000000D+00 E= 6.173468D-02 MO Center= 4.3D-01, -2.5D-01, -9.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.200397 7 N s 15 -4.053118 1 C px 72 -2.383014 3 N s 159 -2.296585 6 N s 16 2.185870 1 C py 101 1.882596 4 C s 217 -1.749710 9 H s 130 -1.631116 5 O s 102 1.574141 4 C px 103 1.299106 4 C py Vector 34 Occ=0.000000D+00 E= 6.630655D-02 MO Center= 3.6D-02, -7.0D-01, 5.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.927575 1 C s 72 -1.851779 3 N s 43 -1.232598 2 O s 207 -1.147488 8 H s 101 0.937188 4 C s 103 -0.926281 4 C py 10 0.902301 1 C s 188 -0.891577 7 N s 206 0.891723 8 H s 159 -0.600635 6 N s Vector 35 Occ=0.000000D+00 E= 8.120134D-02 MO Center= -3.1D-01, 1.7D-01, 6.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.948151 4 C s 16 -3.639664 1 C py 14 -3.393743 1 C s 72 2.438510 3 N s 104 1.922497 4 C pz 17 -1.552797 1 C pz 159 -1.183568 6 N s 188 1.079171 7 N s 207 -1.049700 8 H s 43 -0.804376 2 O s Vector 36 Occ=0.000000D+00 E= 8.839787D-02 MO Center= -1.3D-01, 8.7D-01, -1.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.166428 1 C s 72 2.108749 3 N s 16 -2.094118 1 C py 188 -1.750370 7 N s 43 -1.631116 2 O s 103 1.540981 4 C py 207 -1.437107 8 H s 104 1.353672 4 C pz 130 -1.231424 5 O s 159 0.968501 6 N s Vector 37 Occ=0.000000D+00 E= 9.894342D-02 MO Center= -1.4D-01, -2.9D-01, 3.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.819152 7 N s 14 -6.143753 1 C s 101 5.814000 4 C s 72 -5.771963 3 N s 159 -5.015781 6 N s 103 -3.787609 4 C py 207 3.076202 8 H s 102 -2.846249 4 C px 16 2.759473 1 C py 161 2.446919 6 N py Vector 38 Occ=0.000000D+00 E= 1.090083D-01 MO Center= -1.8D-01, 9.4D-01, 1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.882597 6 N s 14 7.433219 1 C s 102 -6.828338 4 C px 101 -6.693109 4 C s 72 -3.856167 3 N s 217 -3.289879 9 H s 227 3.165602 10 H s 15 -2.581742 1 C px 103 2.441940 4 C py 43 -2.010538 2 O s Vector 39 Occ=0.000000D+00 E= 1.190677D-01 MO Center= 1.1D-01, -8.3D-01, 1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.595863 4 C s 14 -17.148327 1 C s 188 13.457129 7 N s 16 -10.716088 1 C py 159 -10.412090 6 N s 103 -7.832408 4 C py 190 3.380166 7 N py 207 -3.188871 8 H s 161 3.168814 6 N py 43 -2.712973 2 O s Vector 40 Occ=0.000000D+00 E= 1.346836D-01 MO Center= 1.1D-01, -1.4D-02, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.105925 4 C s 14 -5.126624 1 C s 16 -3.587655 1 C py 103 -2.088863 4 C py 159 -1.370408 6 N s 73 -1.108731 3 N px 75 1.084100 3 N pz 162 -0.894945 6 N pz 160 -0.874745 6 N px 72 0.867948 3 N s Vector 41 Occ=0.000000D+00 E= 1.400457D-01 MO Center= -2.6D+00, 2.3D-01, -3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.421760 6 N s 14 8.265186 1 C s 73 -6.793249 3 N px 101 -6.185298 4 C s 16 6.128833 1 C py 217 -4.988747 9 H s 188 -4.724509 7 N s 72 -4.326139 3 N s 10 3.253750 1 C s 160 -3.227071 6 N px Vector 42 Occ=0.000000D+00 E= 1.435182D-01 MO Center= 1.1D+00, 5.1D-01, 8.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.730795 1 C s 101 -6.712791 4 C s 188 6.500184 7 N s 159 -6.052187 6 N s 161 5.299291 6 N py 160 3.573083 6 N px 190 3.405485 7 N py 227 -2.479628 10 H s 74 2.205426 3 N py 72 2.182360 3 N s Vector 43 Occ=0.000000D+00 E= 1.541524D-01 MO Center= 1.7D+00, 3.9D-01, 6.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.092461 7 N s 101 6.852570 4 C s 159 5.837769 6 N s 160 3.918987 6 N px 190 -3.626346 7 N py 227 -3.402832 10 H s 161 -2.486650 6 N py 10 2.414654 1 C s 73 2.362328 3 N px 14 -2.269871 1 C s Vector 44 Occ=0.000000D+00 E= 1.654275D-01 MO Center= -1.3D-01, -9.0D-01, -4.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.728926 4 C s 16 -10.325396 1 C py 14 -7.036989 1 C s 159 -6.740488 6 N s 188 4.957560 7 N s 103 -4.626920 4 C py 190 3.693040 7 N py 10 3.593749 1 C s 207 -3.149365 8 H s 160 -3.015018 6 N px Vector 45 Occ=0.000000D+00 E= 1.868368D-01 MO Center= 3.1D-01, -6.5D-01, 2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.829107 4 C s 188 -3.736468 7 N s 159 2.740134 6 N s 190 -2.723218 7 N py 97 -2.532292 4 C s 103 -2.107496 4 C py 15 -2.096803 1 C px 14 -1.913576 1 C s 189 1.693496 7 N px 102 -1.682669 4 C px Vector 46 Occ=0.000000D+00 E= 1.885551D-01 MO Center= 4.4D-01, -6.2D-01, -1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.339941 4 C s 97 3.811719 4 C s 10 -3.704652 1 C s 14 -3.663717 1 C s 74 -2.334209 3 N py 189 -2.302612 7 N px 206 -2.114582 8 H s 160 2.044981 6 N px 159 -1.799706 6 N s 15 1.481332 1 C px Vector 47 Occ=0.000000D+00 E= 2.037859D-01 MO Center= 5.1D-01, -6.0D-01, 3.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.817007 4 C s 72 -4.137595 3 N s 43 -2.571507 2 O s 191 2.190646 7 N pz 162 -2.174872 6 N pz 16 -2.005651 1 C py 97 1.967401 4 C s 159 -1.897177 6 N s 188 1.621682 7 N s 189 -1.258425 7 N px Vector 48 Occ=0.000000D+00 E= 2.073994D-01 MO Center= -2.9D-01, -2.1D-01, 8.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.326559 4 C s 72 -10.369848 3 N s 159 -7.006758 6 N s 97 4.392883 4 C s 16 -3.235096 1 C py 103 -3.164157 4 C py 10 3.032812 1 C s 43 -1.837618 2 O s 14 1.817952 1 C s 207 -1.731628 8 H s Vector 49 Occ=0.000000D+00 E= 2.208762D-01 MO Center= -1.3D-01, -4.7D-01, -5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.657455 1 C s 16 4.160892 1 C py 188 -3.798566 7 N s 72 -3.744598 3 N s 97 2.871420 4 C s 159 -2.155171 6 N s 206 2.065207 8 H s 75 1.928272 3 N pz 17 -1.825778 1 C pz 10 1.763622 1 C s Vector 50 Occ=0.000000D+00 E= 2.286355D-01 MO Center= -4.8D-01, -1.4D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.417579 1 C s 16 6.128485 1 C py 74 5.866369 3 N py 101 -5.067184 4 C s 15 -3.912422 1 C px 190 -3.252582 7 N py 160 2.991983 6 N px 102 2.871650 4 C px 72 -2.454338 3 N s 10 2.349454 1 C s Vector 51 Occ=0.000000D+00 E= 2.402775D-01 MO Center= -2.4D-01, -5.2D-01, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.726942 6 N s 72 -5.566929 3 N s 101 -4.697876 4 C s 190 -3.081874 7 N py 226 -2.951652 10 H s 16 2.582921 1 C py 102 -2.224029 4 C px 206 2.088383 8 H s 43 -1.950538 2 O s 17 -1.919811 1 C pz Vector 52 Occ=0.000000D+00 E= 2.484729D-01 MO Center= -2.9D-02, -1.0D+00, -2.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.628723 6 N s 14 -7.664147 1 C s 188 -7.468458 7 N s 161 -6.840305 6 N py 16 -5.282162 1 C py 10 -4.741929 1 C s 101 4.118001 4 C s 15 -3.769121 1 C px 73 3.262085 3 N px 72 3.010733 3 N s Vector 53 Occ=0.000000D+00 E= 2.590007D-01 MO Center= -4.4D-01, -8.1D-01, 4.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 15.500980 6 N s 101 -9.821151 4 C s 14 9.273846 1 C s 16 8.607998 1 C py 188 -8.094662 7 N s 190 -6.699091 7 N py 72 -5.822857 3 N s 43 -3.735895 2 O s 10 3.318235 1 C s 103 2.774648 4 C py Vector 54 Occ=0.000000D+00 E= 2.690448D-01 MO Center= -4.9D-02, 2.0D-01, 9.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.567545 1 C s 73 -3.979697 3 N px 188 -3.948463 7 N s 159 3.922539 6 N s 10 3.840540 1 C s 226 -3.746227 10 H s 74 3.657201 3 N py 216 -3.566998 9 H s 101 -3.452389 4 C s 160 2.337716 6 N px Vector 55 Occ=0.000000D+00 E= 2.807000D-01 MO Center= -3.8D-01, 3.4D-02, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.373517 6 N s 72 5.527313 3 N s 73 -5.388888 3 N px 216 -5.364068 9 H s 14 -4.415934 1 C s 101 4.169527 4 C s 188 -3.990401 7 N s 206 -3.941368 8 H s 97 3.762505 4 C s 226 -3.756648 10 H s Vector 56 Occ=0.000000D+00 E= 2.883588D-01 MO Center= 2.2D-01, 3.6D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.119851 7 N s 159 -18.508708 6 N s 14 -8.396325 1 C s 101 7.716306 4 C s 161 7.443748 6 N py 190 6.968897 7 N py 160 3.553637 6 N px 10 -3.281453 1 C s 43 2.945482 2 O s 184 -2.876235 7 N s Vector 57 Occ=0.000000D+00 E= 2.982749D-01 MO Center= -1.3D-01, -1.1D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.180153 3 N s 161 -6.367009 6 N py 101 5.517562 4 C s 102 4.922257 4 C px 216 -4.722055 9 H s 14 -4.275882 1 C s 188 -4.076175 7 N s 73 -3.757637 3 N px 189 -3.767440 7 N px 43 -3.542755 2 O s Vector 58 Occ=0.000000D+00 E= 3.028257D-01 MO Center= -1.7D-01, -2.3D-01, -3.2D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.214985 7 N s 72 8.065402 3 N s 159 -6.169408 6 N s 101 -5.962465 4 C s 190 5.920976 7 N py 43 -3.931093 2 O s 161 3.853521 6 N py 97 -3.534398 4 C s 16 -3.186349 1 C py 14 3.118741 1 C s Vector 59 Occ=0.000000D+00 E= 3.225633D-01 MO Center= -3.6D-01, 1.5D+00, 5.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.194875 7 N s 159 5.810158 6 N s 104 3.300151 4 C pz 17 -2.700612 1 C pz 190 -2.707106 7 N py 43 2.517072 2 O s 133 -2.460250 5 O pz 206 -2.056732 8 H s 16 2.019126 1 C py 46 1.929480 2 O pz Vector 60 Occ=0.000000D+00 E= 3.347628D-01 MO Center= 1.2D-01, 3.5D-01, 4.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.399069 7 N s 72 -8.904729 3 N s 73 -7.905192 3 N px 14 -7.751476 1 C s 101 7.688840 4 C s 159 -4.855004 6 N s 160 -4.538475 6 N px 216 -4.349771 9 H s 226 3.899000 10 H s 190 3.243099 7 N py Vector 61 Occ=0.000000D+00 E= 3.408916D-01 MO Center= -4.6D-02, 1.4D+00, -8.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 33.619825 6 N s 188 -28.817266 7 N s 14 14.624156 1 C s 101 -14.427510 4 C s 190 -8.911350 7 N py 161 -7.835240 6 N py 103 7.490284 4 C py 97 -5.491716 4 C s 16 4.164837 1 C py 102 -3.910783 4 C px Vector 62 Occ=0.000000D+00 E= 3.449344D-01 MO Center= -6.7D-02, 1.8D+00, -5.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -19.249511 4 C s 14 18.408057 1 C s 159 18.343468 6 N s 188 -14.704877 7 N s 16 9.560326 1 C py 103 9.423005 4 C py 160 -7.380806 6 N px 73 -5.905877 3 N px 161 -5.251124 6 N py 72 -5.171700 3 N s Vector 63 Occ=0.000000D+00 E= 3.566030D-01 MO Center= 1.9D-01, 2.9D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 22.344167 6 N s 188 -20.581921 7 N s 101 -20.206440 4 C s 14 16.742235 1 C s 16 14.412616 1 C py 190 -9.875416 7 N py 103 7.921491 4 C py 130 7.290682 5 O s 161 -7.167183 6 N py 72 -6.033269 3 N s Vector 64 Occ=0.000000D+00 E= 3.736147D-01 MO Center= -2.7D-01, -1.0D+00, 2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.963976 2 O s 188 -12.825998 7 N s 159 7.125293 6 N s 101 -6.788561 4 C s 160 -5.542589 6 N px 97 -5.277378 4 C s 16 4.660165 1 C py 74 3.707188 3 N py 161 -3.690414 6 N py 226 3.263886 10 H s Vector 65 Occ=0.000000D+00 E= 3.861336D-01 MO Center= -2.1D-01, -1.3D-02, -6.5D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.755122 3 N s 160 7.410689 6 N px 159 -7.174874 6 N s 10 -7.011323 1 C s 73 6.066573 3 N px 101 -5.857090 4 C s 226 -4.490747 10 H s 184 3.700276 7 N s 16 3.639237 1 C py 188 3.112701 7 N s Vector 66 Occ=0.000000D+00 E= 4.013214D-01 MO Center= -5.1D-01, 1.3D+00, -1.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.389733 5 O s 188 -6.207980 7 N s 74 -5.866866 3 N py 97 -4.216385 4 C s 43 -4.183883 2 O s 132 -3.797568 5 O py 161 -3.701267 6 N py 72 2.154150 3 N s 15 2.073094 1 C px 45 -2.054189 2 O py Vector 67 Occ=0.000000D+00 E= 4.787661D-01 MO Center= -4.2D-01, -1.2D-01, -7.3D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 6.430727 9 H s 73 5.389351 3 N px 159 -5.384402 6 N s 101 5.032549 4 C s 12 -3.540211 1 C py 43 -3.373819 2 O s 130 -3.159134 5 O s 16 -2.936441 1 C py 99 2.823159 4 C py 68 2.712581 3 N s Vector 68 Occ=0.000000D+00 E= 5.008458D-01 MO Center= 6.4D-02, 3.4D-02, -7.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 14.181839 6 N s 188 -11.755346 7 N s 97 -8.367020 4 C s 101 -7.041389 4 C s 10 6.997902 1 C s 14 5.960318 1 C s 190 -4.941650 7 N py 161 -3.654653 6 N py 130 3.469692 5 O s 74 3.433855 3 N py Vector 69 Occ=0.000000D+00 E= 5.172795D-01 MO Center= -3.3D-01, -9.4D-01, 2.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.264588 6 N s 97 -8.249071 4 C s 188 -7.740705 7 N s 10 7.184176 1 C s 101 -3.881583 4 C s 130 3.704655 5 O s 190 -3.553582 7 N py 43 -3.342706 2 O s 206 -3.118499 8 H s 226 -3.087305 10 H s Vector 70 Occ=0.000000D+00 E= 5.411082D-01 MO Center= -1.1D-01, 6.8D-02, -2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -9.404229 6 N s 97 8.601974 4 C s 101 7.248892 4 C s 188 5.741119 7 N s 72 -4.456103 3 N s 16 -2.894557 1 C py 190 2.644115 7 N py 10 2.486868 1 C s 93 -2.322291 4 C s 103 -2.192993 4 C py Vector 71 Occ=0.000000D+00 E= 5.467144D-01 MO Center= -1.4D-01, -8.4D-01, 2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.786623 1 C s 97 10.548518 4 C s 188 -6.285105 7 N s 14 5.671371 1 C s 73 -4.607228 3 N px 184 -4.133059 7 N s 11 4.088016 1 C px 6 -3.367356 1 C s 43 -2.927306 2 O s 74 -2.613716 3 N py Vector 72 Occ=0.000000D+00 E= 5.668167D-01 MO Center= -1.6D-01, -6.8D-01, 1.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 16.656227 1 C s 72 -8.819563 3 N s 14 6.923357 1 C s 97 5.419608 4 C s 188 -5.393116 7 N s 6 -4.693495 1 C s 68 -4.273561 3 N s 12 3.606970 1 C py 16 3.148786 1 C py 159 3.016762 6 N s Vector 73 Occ=0.000000D+00 E= 6.005999D-01 MO Center= 3.5D-01, -3.6D-01, 1.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.193903 3 N s 68 6.271862 3 N s 99 5.484391 4 C py 188 4.853982 7 N s 14 -4.140780 1 C s 130 -3.776922 5 O s 10 -3.754567 1 C s 155 3.695032 6 N s 43 -3.543023 2 O s 226 -3.350596 10 H s Vector 74 Occ=0.000000D+00 E= 6.136281D-01 MO Center= 1.6D-01, -2.8D-01, 1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.037942 4 C s 188 10.677407 7 N s 159 -9.541257 6 N s 101 7.339016 4 C s 14 -6.620488 1 C s 10 -6.114032 1 C s 160 4.511363 6 N px 72 3.858524 3 N s 190 3.807007 7 N py 226 -3.770703 10 H s Vector 75 Occ=0.000000D+00 E= 6.287024D-01 MO Center= -2.2D-01, -4.1D-01, -3.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.682351 4 C s 72 -8.787999 3 N s 68 -5.703845 3 N s 16 5.340035 1 C py 99 -5.025549 4 C py 159 -4.543355 6 N s 14 4.084303 1 C s 188 3.525107 7 N s 155 -3.280198 6 N s 12 3.218952 1 C py Vector 76 Occ=0.000000D+00 E= 6.478986D-01 MO Center= -1.7D-01, 6.6D-01, 2.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.564635 4 C s 159 -6.209958 6 N s 10 -5.849448 1 C s 188 5.360934 7 N s 99 -4.114373 4 C py 155 -3.732678 6 N s 43 2.982673 2 O s 101 2.696310 4 C s 160 2.541941 6 N px 93 -2.407794 4 C s Vector 77 Occ=0.000000D+00 E= 6.603698D-01 MO Center= -6.9D-02, 1.0D+00, -1.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.287627 6 N s 97 -6.303759 4 C s 216 6.302823 9 H s 102 -5.666645 4 C px 161 5.424122 6 N py 72 -5.258196 3 N s 226 -5.123130 10 H s 73 5.078568 3 N px 98 -4.951435 4 C px 74 -4.201531 3 N py Vector 78 Occ=0.000000D+00 E= 6.653290D-01 MO Center= 2.0D-01, -1.4D-01, -7.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.215423 4 C s 72 -4.758146 3 N s 11 -4.575938 1 C px 216 3.749788 9 H s 159 3.273826 6 N s 226 -3.086798 10 H s 43 -2.777421 2 O s 184 2.676787 7 N s 189 -2.585102 7 N px 160 2.513279 6 N px Vector 79 Occ=0.000000D+00 E= 6.932846D-01 MO Center= -5.2D-01, -1.2D+00, 6.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.731514 3 N s 14 -6.219460 1 C s 10 -5.238732 1 C s 184 -4.129472 7 N s 159 3.740026 6 N s 68 -3.354404 3 N s 73 2.427013 3 N px 6 2.345557 1 C s 155 -2.351849 6 N s 99 2.094549 4 C py Vector 80 Occ=0.000000D+00 E= 7.185717D-01 MO Center= -2.6D-01, -1.8D-01, 3.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.519723 4 C s 72 -5.556407 3 N s 12 4.663955 1 C py 14 -4.686686 1 C s 155 3.209912 6 N s 97 3.110831 4 C s 159 3.110608 6 N s 73 -2.914982 3 N px 190 -2.728148 7 N py 43 2.687956 2 O s Vector 81 Occ=0.000000D+00 E= 7.227031D-01 MO Center= -9.4D-02, 9.7D-01, -1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.157072 4 C s 130 -5.593941 5 O s 101 4.801068 4 C s 10 4.562476 1 C s 99 4.206821 4 C py 43 -3.850652 2 O s 98 -3.324018 4 C px 12 -3.192559 1 C py 16 -3.106604 1 C py 160 -2.973278 6 N px Vector 82 Occ=0.000000D+00 E= 7.298775D-01 MO Center= -2.7D-01, 7.2D-01, 1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -7.387710 4 C s 72 7.055172 3 N s 101 -6.078299 4 C s 98 4.270285 4 C px 155 -4.288117 6 N s 10 -3.163927 1 C s 73 3.085072 3 N px 184 -2.884773 7 N s 130 2.856051 5 O s 188 -2.397752 7 N s Vector 83 Occ=0.000000D+00 E= 7.484431D-01 MO Center= 9.3D-02, -3.3D-02, -1.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.659054 1 C s 101 -5.902412 4 C s 68 -4.947096 3 N s 99 -4.630513 4 C py 72 -4.055062 3 N s 184 3.230179 7 N s 130 2.785816 5 O s 16 2.758184 1 C py 98 -2.485148 4 C px 159 2.422874 6 N s Vector 84 Occ=0.000000D+00 E= 7.660378D-01 MO Center= -3.1D-02, 3.6D-01, -3.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.580974 4 C s 159 -4.981444 6 N s 99 4.464942 4 C py 14 -3.830565 1 C s 155 3.780372 6 N s 43 3.554847 2 O s 11 3.381664 1 C px 68 3.104145 3 N s 12 2.997922 1 C py 130 -2.619787 5 O s Vector 85 Occ=0.000000D+00 E= 7.825490D-01 MO Center= 7.1D-01, 1.9D-01, 1.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.952883 6 N s 155 -5.940377 6 N s 160 -4.604654 6 N px 72 -3.989249 3 N s 226 3.127416 10 H s 73 -2.885461 3 N px 101 -2.573696 4 C s 97 -2.453768 4 C s 161 -2.325480 6 N py 11 -2.297680 1 C px Vector 86 Occ=0.000000D+00 E= 8.010247D-01 MO Center= -1.3D-01, -4.7D-01, 1.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.884063 3 N s 12 -4.185068 1 C py 43 -4.116282 2 O s 97 2.377627 4 C s 99 -2.235696 4 C py 188 2.032088 7 N s 184 1.912896 7 N s 161 1.871245 6 N py 159 -1.790964 6 N s 70 -1.686309 3 N py Vector 87 Occ=0.000000D+00 E= 8.299577D-01 MO Center= 3.0D-01, -1.7D-01, 2.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.797010 7 N s 159 -14.893823 6 N s 97 10.378879 4 C s 68 -7.761608 3 N s 101 7.575114 4 C s 14 -7.062553 1 C s 161 4.812934 6 N py 160 4.727712 6 N px 43 -4.005674 2 O s 11 -3.159759 1 C px Vector 88 Occ=0.000000D+00 E= 8.307676D-01 MO Center= -6.6D-02, -2.2D-01, -3.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.516485 3 N s 72 -7.776022 3 N s 184 -5.686411 7 N s 97 -4.517349 4 C s 10 -4.243938 1 C s 188 3.431099 7 N s 130 3.372362 5 O s 160 -3.359927 6 N px 64 -3.325694 3 N s 73 -3.258127 3 N px Vector 89 Occ=0.000000D+00 E= 8.469817D-01 MO Center= 6.7D-01, -4.7D-01, 3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 13.153917 6 N s 188 -12.272351 7 N s 10 9.896558 1 C s 14 6.931589 1 C s 101 -5.267690 4 C s 155 -3.773058 6 N s 73 -2.968765 3 N px 160 -2.789309 6 N px 216 -2.734849 9 H s 130 -2.460776 5 O s Vector 90 Occ=0.000000D+00 E= 8.498160D-01 MO Center= -3.2D-02, 4.3D-02, 3.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -9.154699 7 N s 10 8.901120 1 C s 73 -7.021837 3 N px 188 6.670679 7 N s 72 -6.627736 3 N s 97 5.775601 4 C s 155 -5.668254 6 N s 216 -5.005627 9 H s 160 -4.524305 6 N px 226 2.721297 10 H s Vector 91 Occ=0.000000D+00 E= 8.580762D-01 MO Center= 4.9D-01, -5.6D-02, 1.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.363994 6 N s 188 -9.160049 7 N s 97 -4.565891 4 C s 101 -4.544889 4 C s 14 4.082330 1 C s 160 -4.062487 6 N px 72 -3.428587 3 N s 161 -3.159175 6 N py 155 -3.071673 6 N s 68 3.011211 3 N s Vector 92 Occ=0.000000D+00 E= 8.863380D-01 MO Center= 1.0D-01, -5.5D-01, 1.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -9.330472 6 N s 155 9.160105 6 N s 101 7.385162 4 C s 188 6.652936 7 N s 14 -5.927543 1 C s 16 -5.055325 1 C py 184 -4.908372 7 N s 97 -4.478629 4 C s 186 -4.185966 7 N py 190 4.035401 7 N py Vector 93 Occ=0.000000D+00 E= 9.364929D-01 MO Center= -7.4D-02, -2.4D-01, -7.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.068475 7 N s 155 -13.368466 6 N s 159 8.666789 6 N s 101 -8.049208 4 C s 188 -7.366890 7 N s 10 -7.254486 1 C s 14 7.278289 1 C s 98 4.999965 4 C px 16 4.766759 1 C py 11 -4.703701 1 C px Vector 94 Occ=0.000000D+00 E= 9.476226D-01 MO Center= -1.1D-01, -4.1D-01, -8.7D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.876446 7 N s 43 -2.727720 2 O s 10 -2.478346 1 C s 39 2.208007 2 O s 11 -2.004152 1 C px 160 1.903543 6 N px 12 -1.870944 1 C py 68 1.744403 3 N s 73 1.652394 3 N px 205 -1.621459 8 H s Vector 95 Occ=0.000000D+00 E= 9.643528D-01 MO Center= -2.8D-01, -6.4D-01, 4.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.079725 7 N s 43 -6.602443 2 O s 12 -6.051100 1 C py 130 3.639726 5 O s 72 3.241344 3 N s 188 -3.226343 7 N s 11 -3.048549 1 C px 97 -2.917982 4 C s 68 2.702379 3 N s 155 -2.495692 6 N s Vector 96 Occ=0.000000D+00 E= 9.668430D-01 MO Center= 8.6D-01, -2.6D-01, 3.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.634495 6 N s 188 -17.016574 7 N s 155 -8.498359 6 N s 14 7.201700 1 C s 99 -6.712735 4 C py 10 6.579509 1 C s 101 -6.590246 4 C s 190 -6.053179 7 N py 130 5.758649 5 O s 161 -5.202022 6 N py Vector 97 Occ=0.000000D+00 E= 9.932117D-01 MO Center= -1.8D-01, 4.1D-04, 4.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.499356 4 C s 10 6.603198 1 C s 184 -6.463055 7 N s 68 -6.324576 3 N s 99 -5.103903 4 C py 69 -4.712015 3 N px 155 -4.693800 6 N s 11 3.254843 1 C px 72 -3.166731 3 N s 12 2.983423 1 C py Vector 98 Occ=0.000000D+00 E= 1.040057D+00 MO Center= -5.0D-01, -3.1D-01, -7.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.479112 1 C s 97 6.064658 4 C s 155 -5.525957 6 N s 68 -4.950516 3 N s 69 -4.884084 3 N px 184 -4.503695 7 N s 72 -3.851374 3 N s 43 -3.616056 2 O s 101 3.359890 4 C s 99 -2.778666 4 C py Vector 99 Occ=0.000000D+00 E= 1.047180D+00 MO Center= -1.8D-01, -3.4D-02, 8.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.077925 4 C s 39 4.730188 2 O s 43 -3.859520 2 O s 99 -3.463330 4 C py 126 3.239311 5 O s 68 -3.050060 3 N s 101 2.781995 4 C s 155 -2.602404 6 N s 188 2.581568 7 N s 93 -2.265791 4 C s Vector 100 Occ=0.000000D+00 E= 1.081499D+00 MO Center= -1.2D-03, 9.6D-01, 3.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.393572 4 C py 130 -5.809697 5 O s 68 4.544645 3 N s 69 4.394904 3 N px 159 2.924335 6 N s 128 2.829644 5 O py 126 -2.718524 5 O s 160 -2.521671 6 N px 97 -2.489867 4 C s 43 -2.424303 2 O s Vector 101 Occ=0.000000D+00 E= 1.095482D+00 MO Center= -9.9D-02, -4.0D-01, -8.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.895426 7 N s 188 6.568781 7 N s 156 5.919249 6 N px 159 -5.900578 6 N s 68 -5.644337 3 N s 97 4.709898 4 C s 11 -3.969857 1 C px 99 -3.956323 4 C py 155 -3.703698 6 N s 185 -3.267442 7 N px Vector 102 Occ=0.000000D+00 E= 1.106526D+00 MO Center= -4.7D-01, -2.8D-01, -2.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.037940 2 O s 184 -5.729326 7 N s 188 -5.554940 7 N s 101 -5.384881 4 C s 16 4.642525 1 C py 69 -4.562559 3 N px 159 4.279652 6 N s 12 3.909213 1 C py 14 3.884042 1 C s 11 3.472356 1 C px Vector 103 Occ=0.000000D+00 E= 1.109105D+00 MO Center= -5.2D-01, -8.7D-01, -6.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.793374 4 C s 97 -5.076130 4 C s 14 -4.938135 1 C s 184 -4.853360 7 N s 16 -4.785860 1 C py 188 4.088504 7 N s 43 -3.619337 2 O s 10 3.480325 1 C s 103 -2.848470 4 C py 69 -2.613538 3 N px Vector 104 Occ=0.000000D+00 E= 1.155777D+00 MO Center= -6.4D-01, -6.4D-01, -1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.832768 1 C s 184 -3.481321 7 N s 39 2.350144 2 O s 159 2.338363 6 N s 14 2.309572 1 C s 42 1.998349 2 O pz 72 -1.939048 3 N s 12 1.768033 1 C py 11 1.518133 1 C px 205 -1.438745 8 H s Vector 105 Occ=0.000000D+00 E= 1.177638D+00 MO Center= -4.1D-01, 4.5D-01, 9.7D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.965366 7 N s 39 -6.969624 2 O s 11 -4.974152 1 C px 12 -4.741304 1 C py 130 3.602708 5 O s 10 -3.269627 1 C s 126 -2.722844 5 O s 226 2.151754 10 H s 41 -1.908040 2 O py 155 -1.887907 6 N s Vector 106 Occ=0.000000D+00 E= 1.195738D+00 MO Center= -6.8D-02, 3.3D-01, -4.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.751504 7 N s 97 8.344860 4 C s 10 -7.482432 1 C s 68 -6.823155 3 N s 155 -5.150313 6 N s 99 -5.106603 4 C py 11 -4.965475 1 C px 188 3.211801 7 N s 159 -2.784620 6 N s 126 2.607652 5 O s Vector 107 Occ=0.000000D+00 E= 1.218449D+00 MO Center= -9.0D-02, 3.1D-01, 6.0D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.248554 1 C s 68 -4.167985 3 N s 97 4.002913 4 C s 157 -2.974900 6 N py 41 -1.889913 2 O py 11 -1.871908 1 C px 12 1.723243 1 C py 74 1.663484 3 N py 102 1.596677 4 C px 156 1.579797 6 N px Vector 108 Occ=0.000000D+00 E= 1.225538D+00 MO Center= -3.4D-01, 1.6D+00, 2.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -6.319381 4 C s 68 5.962850 3 N s 184 -3.107107 7 N s 155 2.515180 6 N s 11 2.393736 1 C px 156 -2.344499 6 N px 12 -2.042416 1 C py 126 1.869534 5 O s 129 1.739788 5 O pz 14 -1.437636 1 C s Vector 109 Occ=0.000000D+00 E= 1.251593D+00 MO Center= -1.6D-01, 1.7D+00, -1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.370414 4 C s 188 4.964143 7 N s 126 -4.229629 5 O s 101 3.474574 4 C s 10 -3.319860 1 C s 14 -3.234112 1 C s 157 -3.000738 6 N py 159 -2.703034 6 N s 127 -2.434676 5 O px 72 -2.323797 3 N s Vector 110 Occ=0.000000D+00 E= 1.266461D+00 MO Center= 6.9D-02, -1.2D-01, 9.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.677479 7 N s 68 -5.152134 3 N s 11 -4.435833 1 C px 10 4.396008 1 C s 97 4.236336 4 C s 155 -3.800109 6 N s 72 -2.472606 3 N s 41 -1.974108 2 O py 39 -1.805845 2 O s 156 1.655909 6 N px Vector 111 Occ=0.000000D+00 E= 1.293927D+00 MO Center= -4.1D-01, -3.5D-03, -7.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.639672 2 O s 12 7.096188 1 C py 126 -6.771267 5 O s 11 6.151543 1 C px 159 -5.747278 6 N s 98 -5.110740 4 C px 155 4.657188 6 N s 70 -4.601124 3 N py 68 -4.461956 3 N s 188 4.398812 7 N s Vector 112 Occ=0.000000D+00 E= 1.327366D+00 MO Center= 1.7D-01, -1.6D-02, 1.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.035489 1 C s 159 11.400537 6 N s 97 -11.170595 4 C s 184 10.155768 7 N s 188 -9.566020 7 N s 157 6.848102 6 N py 155 -5.525050 6 N s 72 -4.765550 3 N s 68 -4.538999 3 N s 126 4.372027 5 O s Vector 113 Occ=0.000000D+00 E= 1.346366D+00 MO Center= -3.4D-01, -3.3D-01, -1.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 10.129430 1 C py 126 -6.711988 5 O s 39 6.325415 2 O s 70 5.697735 3 N py 184 -5.324024 7 N s 99 5.043311 4 C py 68 -4.886609 3 N s 97 -4.456355 4 C s 69 -3.261403 3 N px 157 -3.206664 6 N py Vector 114 Occ=0.000000D+00 E= 1.373936D+00 MO Center= -3.1D-01, -9.6D-01, 6.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.977584 7 N s 97 -4.317948 4 C s 39 -3.702935 2 O s 157 2.998882 6 N py 126 2.357303 5 O s 206 2.181253 8 H s 12 -1.712782 1 C py 159 1.708453 6 N s 11 -1.673165 1 C px 186 1.409500 7 N py Vector 115 Occ=0.000000D+00 E= 1.383158D+00 MO Center= 2.0D-01, -3.5D-01, 6.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.719256 4 C s 10 -2.381802 1 C s 184 2.342148 7 N s 126 -2.247527 5 O s 188 2.094503 7 N s 99 1.814716 4 C py 226 -1.725660 10 H s 206 1.644208 8 H s 160 1.468846 6 N px 69 1.458148 3 N px Vector 116 Occ=0.000000D+00 E= 1.430002D+00 MO Center= 1.3D-01, 1.5D-01, -1.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.470863 1 C s 97 9.066113 4 C s 99 9.083206 4 C py 126 -7.574231 5 O s 68 6.146589 3 N s 6 -5.182406 1 C s 130 -4.921358 5 O s 27 -4.423047 1 C dyy 101 4.444206 4 C s 39 4.397866 2 O s Vector 117 Occ=0.000000D+00 E= 1.451174D+00 MO Center= -1.6D-01, 2.3D-01, -8.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -5.875317 6 N s 10 5.494908 1 C s 99 -5.098393 4 C py 216 -4.612537 9 H s 126 4.332964 5 O s 69 -4.255441 3 N px 98 4.194309 4 C px 73 -3.559091 3 N px 159 -3.458385 6 N s 215 -3.349625 9 H s Vector 118 Occ=0.000000D+00 E= 1.459973D+00 MO Center= -8.7D-01, 2.9D-01, -1.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 8.938893 4 C py 126 -8.480036 5 O s 156 -5.128680 6 N px 68 4.918967 3 N s 216 -4.742935 9 H s 155 4.662596 6 N s 159 4.257050 6 N s 72 3.693476 3 N s 130 -3.060296 5 O s 39 -2.973327 2 O s Vector 119 Occ=0.000000D+00 E= 1.488165D+00 MO Center= 9.2D-02, 5.3D-02, 3.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.178079 6 N s 126 5.826523 5 O s 155 -4.734659 6 N s 99 -4.482756 4 C py 98 4.081796 4 C px 184 3.920237 7 N s 10 -3.225329 1 C s 39 -3.197096 2 O s 97 2.505818 4 C s 11 -2.428937 1 C px Vector 120 Occ=0.000000D+00 E= 1.519443D+00 MO Center= 2.1D-01, 6.4D-01, -1.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.582879 7 N s 97 5.159456 4 C s 126 4.164543 5 O s 157 4.015183 6 N py 155 -3.335068 6 N s 93 -2.925328 4 C s 114 -2.929020 4 C dyy 186 2.697836 7 N py 12 -2.496504 1 C py 99 -2.486452 4 C py Vector 121 Occ=0.000000D+00 E= 1.545869D+00 MO Center= -1.1D-01, 9.5D-01, -1.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.786810 4 C s 101 7.623381 4 C s 93 -6.722362 4 C s 72 -6.684765 3 N s 159 -6.623198 6 N s 126 6.285101 5 O s 111 -5.632841 4 C dxx 70 5.412021 3 N py 188 5.158018 7 N s 10 5.066240 1 C s Vector 122 Occ=0.000000D+00 E= 1.568980D+00 MO Center= -2.0D-02, -3.4D-01, 9.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.537058 1 C s 72 -6.056471 3 N s 14 5.428143 1 C s 97 4.758085 4 C s 24 -4.697843 1 C dxx 68 -4.451346 3 N s 6 -4.405068 1 C s 70 -4.313521 3 N py 98 -3.840235 4 C px 27 -3.119800 1 C dyy Vector 123 Occ=0.000000D+00 E= 1.578765D+00 MO Center= 5.9D-03, 5.1D-02, -1.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.250280 4 C s 68 -10.647123 3 N s 99 -9.531955 4 C py 69 -8.904609 3 N px 156 7.293601 6 N px 155 -6.484622 6 N s 72 -5.590206 3 N s 10 5.281721 1 C s 12 5.161346 1 C py 215 -5.044675 9 H s Vector 124 Occ=0.000000D+00 E= 1.599709D+00 MO Center= -2.7D-01, 2.8D-01, -2.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.659351 6 N s 99 5.181868 4 C py 97 -4.974186 4 C s 126 -4.745488 5 O s 156 -4.614483 6 N px 159 4.000429 6 N s 188 -3.976240 7 N s 98 -3.477734 4 C px 11 2.656255 1 C px 70 -2.594380 3 N py Vector 125 Occ=0.000000D+00 E= 1.640125D+00 MO Center= 1.8D-01, -1.4D-01, 2.1D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.204817 6 N s 184 4.459407 7 N s 156 -3.008121 6 N px 101 2.839716 4 C s 14 -2.787834 1 C s 10 -2.106973 1 C s 70 2.110375 3 N py 157 1.986517 6 N py 93 -1.867439 4 C s 188 1.875740 7 N s Vector 126 Occ=0.000000D+00 E= 1.659823D+00 MO Center= 7.6D-02, 1.0D-01, 6.2D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.436850 3 N s 69 3.762518 3 N px 39 3.380215 2 O s 11 3.346593 1 C px 155 -3.314306 6 N s 184 -3.313418 7 N s 72 2.639583 3 N s 10 -2.573740 1 C s 99 2.431443 4 C py 156 2.422076 6 N px Vector 127 Occ=0.000000D+00 E= 1.720913D+00 MO Center= 5.0D-01, 1.2D-01, 3.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.712336 7 N s 10 -1.739924 1 C s 11 -1.572377 1 C px 202 -1.545124 7 N dyz 126 1.521460 5 O s 173 -1.490242 6 N dyz 188 1.377953 7 N s 157 1.249756 6 N py 187 -1.240515 7 N pz 39 -1.188340 2 O s Vector 128 Occ=0.000000D+00 E= 1.739570D+00 MO Center= -1.0D-01, 1.2D+00, -3.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.679851 3 N s 12 -6.341847 1 C py 69 5.605054 3 N px 10 -4.410025 1 C s 72 3.834169 3 N s 184 3.811329 7 N s 39 -3.709791 2 O s 156 -3.040250 6 N px 215 2.949493 9 H s 97 -2.533537 4 C s Vector 129 Occ=0.000000D+00 E= 1.815336D+00 MO Center= -5.2D-02, -2.0D-01, 9.8D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.792215 3 N s 97 -6.644165 4 C s 10 -4.280493 1 C s 184 2.950536 7 N s 69 2.765463 3 N px 157 2.721266 6 N py 70 -2.694624 3 N py 98 -2.199066 4 C px 64 -2.109681 3 N s 99 2.000991 4 C py Vector 130 Occ=0.000000D+00 E= 1.839466D+00 MO Center= -5.0D-01, -4.0D-01, -2.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.706093 4 C s 159 -3.653477 6 N s 155 -3.539323 6 N s 101 3.414199 4 C s 14 -2.408593 1 C s 83 2.263787 3 N dxy 98 2.138093 4 C px 70 1.907795 3 N py 188 1.813286 7 N s 114 -1.576343 4 C dyy Vector 131 Occ=0.000000D+00 E= 1.892469D+00 MO Center= 2.3D-01, -1.8D-01, 3.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.043746 7 N s 10 -10.239521 1 C s 11 -5.554301 1 C px 68 5.373030 3 N s 14 -4.982171 1 C s 69 4.986789 3 N px 185 -4.281566 7 N px 12 -4.206490 1 C py 97 -4.126701 4 C s 101 3.836720 4 C s Vector 132 Occ=0.000000D+00 E= 1.933095D+00 MO Center= 3.9D-01, -5.4D-01, 7.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.172953 7 N s 155 -8.990259 6 N s 186 6.235546 7 N py 10 -5.296411 1 C s 157 5.277314 6 N py 188 -4.897723 7 N s 159 4.512463 6 N s 101 -3.929275 4 C s 12 -3.778212 1 C py 14 3.781464 1 C s Vector 133 Occ=0.000000D+00 E= 1.962725D+00 MO Center= -3.6D-02, 4.5D-01, -7.6D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.566698 3 N s 155 4.788623 6 N s 184 2.904073 7 N s 12 -2.428654 1 C py 97 -2.074433 4 C s 87 -1.959888 3 N dzz 159 -1.698005 6 N s 72 -1.579403 3 N s 64 -1.514769 3 N s 215 -1.495171 9 H s Vector 134 Occ=0.000000D+00 E= 1.979216D+00 MO Center= -2.2D-01, 4.2D-01, -5.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.457439 3 N s 155 7.732285 6 N s 97 -2.431179 4 C s 99 2.344530 4 C py 184 -2.270863 7 N s 215 -2.259448 9 H s 39 2.146695 2 O s 87 -2.105528 3 N dzz 156 -1.818552 6 N px 27 -1.753331 1 C dyy Vector 135 Occ=0.000000D+00 E= 2.019262D+00 MO Center= 2.7D-01, -2.3D-01, 4.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.093372 7 N s 11 -6.420115 1 C px 155 -6.342335 6 N s 185 -5.479861 7 N px 10 -3.604306 1 C s 188 3.483071 7 N s 98 3.366672 4 C px 156 2.792701 6 N px 159 -2.774258 6 N s 24 -2.192010 1 C dxx Vector 136 Occ=0.000000D+00 E= 2.036643D+00 MO Center= 2.3D-01, 2.1D-01, 1.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.474133 6 N s 159 -11.666328 6 N s 68 -9.107980 3 N s 188 6.094988 7 N s 72 5.474733 3 N s 101 4.830808 4 C s 14 -4.037910 1 C s 160 3.923321 6 N px 184 -3.915800 7 N s 225 -3.858771 10 H s Vector 137 Occ=0.000000D+00 E= 2.057731D+00 MO Center= -3.3D-01, -1.0D+00, -4.8D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.188055 6 N s 155 -4.433876 6 N s 184 -3.752628 7 N s 188 -3.169030 7 N s 28 -2.313240 1 C dyz 225 2.092678 10 H s 10 1.878564 1 C s 160 -1.765471 6 N px 69 -1.719004 3 N px 161 -1.704592 6 N py Vector 138 Occ=0.000000D+00 E= 2.125456D+00 MO Center= 4.1D-02, -4.2D-02, -9.4D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 5.540523 9 H s 184 5.214218 7 N s 72 4.077432 3 N s 225 4.067770 10 H s 114 4.039215 4 C dyy 39 -3.826565 2 O s 82 -3.723434 3 N dxx 126 -3.332211 5 O s 10 -2.824766 1 C s 169 -2.832144 6 N dxx Vector 139 Occ=0.000000D+00 E= 2.132376D+00 MO Center= 2.7D-01, 1.0D-01, -2.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.542237 6 N s 114 4.408808 4 C dyy 188 -3.734342 7 N s 186 3.129393 7 N py 12 -2.939408 1 C py 225 2.538029 10 H s 43 -2.344464 2 O s 126 -2.280303 5 O s 172 -2.191795 6 N dyy 10 2.068631 1 C s Vector 140 Occ=0.000000D+00 E= 2.172066D+00 MO Center= -5.6D-01, -1.1D+00, -5.7D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.017971 2 O s 205 -5.170843 8 H s 68 4.007761 3 N s 40 3.086253 2 O px 27 -2.695413 1 C dyy 42 2.024088 2 O pz 25 -1.988073 1 C dxy 72 -1.829140 3 N s 157 -1.789266 6 N py 188 1.688327 7 N s Vector 141 Occ=0.000000D+00 E= 2.212699D+00 MO Center= 4.0D-01, -7.4D-01, 3.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.464136 7 N s 188 -10.560927 7 N s 155 -6.338547 6 N s 159 6.166721 6 N s 68 -4.733701 3 N s 25 3.961388 1 C dxy 14 3.589289 1 C s 180 -3.529616 7 N s 198 -3.266409 7 N dxx 101 -3.047778 4 C s Vector 142 Occ=0.000000D+00 E= 2.227524D+00 MO Center= 6.3D-02, 9.5D-01, 1.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.001326 7 N s 188 -4.755642 7 N s 14 2.900902 1 C s 115 -2.399005 4 C dyz 101 -2.076352 4 C s 159 1.895271 6 N s 99 -1.827227 4 C py 203 -1.787731 7 N dzz 144 -1.764279 5 O dyz 180 -1.764372 7 N s Vector 143 Occ=0.000000D+00 E= 2.256445D+00 MO Center= -3.5D-02, -2.1D-03, 8.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.226266 7 N s 155 -3.693081 6 N s 215 3.437705 9 H s 12 -3.371374 1 C py 43 -3.185515 2 O s 205 -2.943719 8 H s 225 2.825650 10 H s 41 -2.613396 2 O py 11 -2.517850 1 C px 114 2.488266 4 C dyy Vector 144 Occ=0.000000D+00 E= 2.349046D+00 MO Center= -2.1D-01, -5.3D-01, 1.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.303116 6 N s 159 -4.919577 6 N s 205 -4.154520 8 H s 39 3.638513 2 O s 188 3.063481 7 N s 215 2.942360 9 H s 25 2.764270 1 C dxy 70 -2.549384 3 N py 69 2.249245 3 N px 101 2.153471 4 C s Vector 145 Occ=0.000000D+00 E= 2.400770D+00 MO Center= 5.6D-03, 3.2D-01, 1.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.575804 6 N s 215 5.179889 9 H s 225 -4.501434 10 H s 82 -3.892221 3 N dxx 188 -3.765816 7 N s 39 -3.730679 2 O s 72 -3.724292 3 N s 112 3.716818 4 C dxy 169 3.363887 6 N dxx 64 -3.125475 3 N s Vector 146 Occ=0.000000D+00 E= 2.532984D+00 MO Center= -1.7D-01, -9.4D-01, 5.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.949674 2 O s 225 -4.213576 10 H s 12 3.888653 1 C py 41 3.167616 2 O py 156 2.871616 6 N px 157 2.797708 6 N py 215 2.409335 9 H s 11 2.363655 1 C px 6 -2.306453 1 C s 27 -2.268925 1 C dyy Vector 147 Occ=0.000000D+00 E= 2.607743D+00 MO Center= -4.6D-01, -1.2D+00, 5.1D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.460024 2 O s 25 -4.007434 1 C dxy 12 3.242816 1 C py 205 -2.493942 8 H s 24 -2.419171 1 C dxx 14 2.404005 1 C s 41 2.354156 2 O py 6 -2.091035 1 C s 101 -2.040392 4 C s 68 -1.811376 3 N s Vector 148 Occ=0.000000D+00 E= 2.673938D+00 MO Center= 2.8D-02, 1.3D+00, -3.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.990815 4 C dxy 159 -3.129778 6 N s 25 2.831866 1 C dxy 188 2.448425 7 N s 155 2.317819 6 N s 14 -2.225882 1 C s 101 2.143701 4 C s 126 2.001814 5 O s 172 -1.966981 6 N dyy 141 1.670129 5 O dxy Vector 149 Occ=0.000000D+00 E= 2.709283D+00 MO Center= -2.8D-01, 1.9D+00, -7.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.626647 5 O s 99 -6.872455 4 C py 128 -6.121263 5 O py 39 -5.585456 2 O s 184 5.061140 7 N s 12 -4.724272 1 C py 93 -4.442040 4 C s 114 -3.957041 4 C dyy 155 -3.950903 6 N s 97 -3.681718 4 C s Vector 150 Occ=0.000000D+00 E= 2.768958D+00 MO Center= -6.1D-01, -2.0D+00, 1.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.496596 4 C s 10 2.985256 1 C s 68 -2.731538 3 N s 39 2.640957 2 O s 43 -2.625586 2 O s 16 -2.566266 1 C py 14 -2.385797 1 C s 188 2.222845 7 N s 54 -1.447040 2 O dxy 97 1.424057 4 C s Vector 151 Occ=0.000000D+00 E= 2.894815D+00 MO Center= -2.0D-01, -2.6D-01, -1.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.532453 1 C pz 39 -1.131018 2 O s 5 -1.072897 1 C pz 96 1.040603 4 C pz 160 -0.980719 6 N px 97 -0.902364 4 C s 226 0.774564 10 H s 92 -0.740256 4 C pz 99 0.684677 4 C py 69 0.681205 3 N px Vector 152 Occ=0.000000D+00 E= 2.927088D+00 MO Center= -2.2D-01, 4.2D-01, -5.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.239979 4 C s 96 -1.555553 4 C pz 14 -1.491277 1 C s 16 -1.400093 1 C py 68 -1.197147 3 N s 9 1.102156 1 C pz 159 -1.095161 6 N s 92 1.051047 4 C pz 188 0.971842 7 N s 184 0.832345 7 N s Vector 153 Occ=0.000000D+00 E= 3.078284D+00 MO Center= 2.1D-01, 5.5D-01, 4.2D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.973092 7 N s 225 -4.745032 10 H s 215 4.675120 9 H s 69 4.650709 3 N px 156 3.995692 6 N px 159 -3.982509 6 N s 188 2.677873 7 N s 11 -2.434767 1 C px 112 -1.750880 4 C dxy 185 -1.744999 7 N px Vector 154 Occ=0.000000D+00 E= 3.196161D+00 MO Center= -5.0D-01, 9.5D-01, -8.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.084886 5 O s 39 4.661998 2 O s 43 -3.017472 2 O s 143 -2.285198 5 O dyy 130 -2.229954 5 O s 140 -2.182166 5 O dxx 99 -2.162883 4 C py 145 -2.156780 5 O dzz 155 -1.815224 6 N s 184 -1.766083 7 N s Vector 155 Occ=0.000000D+00 E= 3.214792D+00 MO Center= -3.6D-01, 4.3D-01, -5.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 3.753160 3 N px 72 3.752446 3 N s 114 -3.717302 4 C dyy 39 2.712294 2 O s 215 2.711137 9 H s 184 -2.576256 7 N s 99 2.536938 4 C py 27 -2.094871 1 C dyy 157 -1.930000 6 N py 155 1.897957 6 N s Vector 156 Occ=0.000000D+00 E= 3.232180D+00 MO Center= -6.6D-01, -7.0D-01, -5.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.619378 2 O s 126 -7.055247 5 O s 12 3.220492 1 C py 184 -2.832854 7 N s 43 -2.598763 2 O s 188 2.478428 7 N s 159 -2.346034 6 N s 101 2.327057 4 C s 58 -2.273282 2 O dzz 99 2.254975 4 C py Vector 157 Occ=0.000000D+00 E= 3.274595D+00 MO Center= -1.1D-01, 6.7D-02, -1.2D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.235490 7 N s 126 2.419374 5 O s 10 -1.685091 1 C s 99 -1.451052 4 C py 20 -1.281643 1 C dxz 155 -1.208632 6 N s 107 1.157184 4 C dxz 157 1.059429 6 N py 12 -1.001306 1 C py 11 -0.945070 1 C px Vector 158 Occ=0.000000D+00 E= 3.304308D+00 MO Center= -1.6D-01, 5.1D-01, -5.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.437315 5 O s 184 2.201539 7 N s 99 -1.627458 4 C py 72 -1.468959 3 N s 156 1.391150 6 N px 155 -1.321825 6 N s 107 -1.273992 4 C dxz 225 -1.276548 10 H s 68 -1.132844 3 N s 11 -1.037398 1 C px Vector 159 Occ=0.000000D+00 E= 3.373661D+00 MO Center= -2.6D-01, 3.6D-02, -4.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.811208 1 C s 97 -2.280179 4 C s 157 1.898175 6 N py 72 -1.848559 3 N s 126 1.827962 5 O s 68 -1.727404 3 N s 225 -1.597633 10 H s 39 -1.586223 2 O s 12 1.505000 1 C py 69 -1.434279 3 N px Vector 160 Occ=0.000000D+00 E= 3.395498D+00 MO Center= -3.1D-01, -8.4D-02, -4.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.527263 7 N s 155 -5.010712 6 N s 97 4.889588 4 C s 68 -4.849254 3 N s 99 -4.842389 4 C py 11 -3.097565 1 C px 126 2.547028 5 O s 10 -2.416392 1 C s 69 -2.162660 3 N px 130 1.892619 5 O s Vector 161 Occ=0.000000D+00 E= 3.425497D+00 MO Center= -2.0D-01, 2.1D-01, -2.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.326195 6 N s 10 -1.958603 1 C s 68 1.931894 3 N s 97 -1.776037 4 C s 25 1.568730 1 C dxy 12 -1.108844 1 C py 109 1.108105 4 C dyz 112 1.112247 4 C dxy 39 -1.067102 2 O s 72 1.029478 3 N s Vector 162 Occ=0.000000D+00 E= 3.435170D+00 MO Center= -1.3D-01, 1.9D-02, -2.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.603509 1 C s 97 3.239560 4 C s 184 -3.145384 7 N s 126 -2.960436 5 O s 68 -2.829762 3 N s 39 2.413567 2 O s 159 -1.840512 6 N s 12 1.799554 1 C py 114 1.708912 4 C dyy 101 1.357145 4 C s Vector 163 Occ=0.000000D+00 E= 3.467739D+00 MO Center= -1.7D-01, 3.6D-01, -5.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.237335 6 N s 126 -2.208394 5 O s 184 -1.980247 7 N s 98 -1.858791 4 C px 156 -1.843905 6 N px 97 -1.827920 4 C s 99 1.693096 4 C py 112 1.698927 4 C dxy 28 1.140642 1 C dyz 114 1.123223 4 C dyy Vector 164 Occ=0.000000D+00 E= 3.529538D+00 MO Center= -2.1D-01, 4.3D-01, -5.6D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.349495 3 N s 69 2.939930 3 N px 112 -2.948153 4 C dxy 97 -2.925321 4 C s 99 2.670953 4 C py 72 2.223354 3 N s 98 2.047045 4 C px 94 1.884796 4 C px 27 -1.672256 1 C dyy 70 1.548428 3 N py Vector 165 Occ=0.000000D+00 E= 3.576220D+00 MO Center= 3.2D-02, -9.3D-03, 9.1D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.228392 1 C s 72 -3.396706 3 N s 69 -2.987647 3 N px 155 -2.769951 6 N s 68 -2.615122 3 N s 215 -2.537130 9 H s 159 2.497582 6 N s 70 2.291589 3 N py 126 1.945206 5 O s 225 1.914033 10 H s Vector 166 Occ=0.000000D+00 E= 3.593620D+00 MO Center= -2.3D-01, 1.1D-01, -1.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.125118 4 C s 155 -3.285027 6 N s 10 -3.004616 1 C s 99 -2.621858 4 C py 39 -2.451623 2 O s 70 -2.420248 3 N py 72 -2.302519 3 N s 215 -2.271166 9 H s 188 2.124964 7 N s 126 2.009761 5 O s Vector 167 Occ=0.000000D+00 E= 3.655813D+00 MO Center= 1.6D-01, -1.9D-01, 3.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.901070 2 O s 184 -3.764297 7 N s 155 2.479915 6 N s 11 2.029879 1 C px 10 -1.895010 1 C s 185 1.862306 7 N px 7 1.815289 1 C px 25 -1.585999 1 C dxy 126 -1.555350 5 O s 41 1.426675 2 O py Vector 168 Occ=0.000000D+00 E= 3.688392D+00 MO Center= -2.2D-01, -7.9D-02, -2.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.198285 1 C s 184 -4.189528 7 N s 126 -4.113464 5 O s 188 -3.612399 7 N s 159 3.492055 6 N s 215 -2.743652 9 H s 155 2.182428 6 N s 14 2.085170 1 C s 95 2.087922 4 C py 12 2.067159 1 C py Vector 169 Occ=0.000000D+00 E= 3.699975D+00 MO Center= 5.8D-02, -4.5D-02, -3.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.799394 7 N s 39 3.692255 2 O s 155 2.451888 6 N s 8 1.761327 1 C py 11 1.697757 1 C px 25 -1.670500 1 C dxy 156 -1.627137 6 N px 185 1.621749 7 N px 97 -1.605302 4 C s 159 1.406305 6 N s Vector 170 Occ=0.000000D+00 E= 3.782626D+00 MO Center= -3.6D-01, 2.4D-01, -6.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.374817 3 N s 99 2.013950 4 C py 126 -2.022916 5 O s 97 -1.837377 4 C s 10 -1.744314 1 C s 69 1.649611 3 N px 155 1.263552 6 N s 72 1.181290 3 N s 12 -1.094605 1 C py 95 1.036017 4 C py Vector 171 Occ=0.000000D+00 E= 3.791042D+00 MO Center= -4.0D-01, -2.1D+00, 3.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.996248 6 N s 188 -2.329923 7 N s 10 2.286981 1 C s 12 1.957907 1 C py 39 1.641544 2 O s 190 -1.479068 7 N py 25 -1.413066 1 C dxy 16 1.298219 1 C py 68 -1.220912 3 N s 184 -1.119138 7 N s Vector 172 Occ=0.000000D+00 E= 3.837470D+00 MO Center= -6.0D-02, 5.2D-02, -1.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.396307 3 N s 97 -4.978810 4 C s 99 4.667235 4 C py 155 4.300503 6 N s 69 4.122927 3 N px 126 -3.838403 5 O s 10 -3.502327 1 C s 72 3.394266 3 N s 156 -2.275720 6 N px 12 -1.976758 1 C py Vector 173 Occ=0.000000D+00 E= 3.910693D+00 MO Center= 4.5D-01, 4.3D-01, 2.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.605218 7 N s 97 2.838165 4 C s 188 2.331771 7 N s 39 -2.262132 2 O s 10 -2.109577 1 C s 12 -1.866935 1 C py 111 -1.812733 4 C dxx 226 -1.762851 10 H s 93 -1.671253 4 C s 112 -1.527388 4 C dxy Vector 174 Occ=0.000000D+00 E= 3.971267D+00 MO Center= 1.0D+00, -8.3D-02, 1.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.807286 4 C s 184 1.573669 7 N s 99 -1.361804 4 C py 68 -1.309384 3 N s 155 -1.250917 6 N s 156 1.200354 6 N px 159 -1.205321 6 N s 126 1.187711 5 O s 183 -1.144000 7 N pz 157 1.120017 6 N py Vector 175 Occ=0.000000D+00 E= 4.010928D+00 MO Center= -4.9D-01, -1.8D+00, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.719811 3 N s 184 -2.914515 7 N s 155 2.476478 6 N s 99 1.946909 4 C py 12 -1.859652 1 C py 11 1.739665 1 C px 69 1.455308 3 N px 97 -1.293426 4 C s 188 -1.184037 7 N s 126 -1.113544 5 O s Vector 176 Occ=0.000000D+00 E= 4.058888D+00 MO Center= -6.9D-01, -1.0D-01, -8.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.231616 3 N s 39 -1.467551 2 O s 12 -1.172536 1 C py 70 -1.166059 3 N py 216 1.084690 9 H s 67 1.028636 3 N pz 69 0.990071 3 N px 71 -0.988196 3 N pz 73 0.978260 3 N px 226 -0.890303 10 H s Vector 177 Occ=0.000000D+00 E= 4.067092D+00 MO Center= -2.3D-01, -1.3D-01, 2.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.212471 1 C dxy 216 1.522074 9 H s 39 -1.266488 2 O s 73 1.145478 3 N px 10 1.093076 1 C s 226 -1.073175 10 H s 8 -0.848744 1 C py 215 -0.844713 9 H s 82 0.801923 3 N dxx 114 -0.799916 4 C dyy Vector 178 Occ=0.000000D+00 E= 4.097919D+00 MO Center= 6.4D-01, 5.6D-02, 7.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.328710 3 N s 155 2.147520 6 N s 99 1.867491 4 C py 156 -1.775535 6 N px 126 -1.703243 5 O s 98 -1.535904 4 C px 12 -1.508459 1 C py 97 -1.341534 4 C s 158 -1.190255 6 N pz 159 1.181067 6 N s Vector 179 Occ=0.000000D+00 E= 4.122601D+00 MO Center= 5.3D-01, 4.1D-01, 1.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 2.546902 6 N py 25 2.077968 1 C dxy 184 2.046719 7 N s 39 -2.017178 2 O s 70 -2.009534 3 N py 98 -1.992957 4 C px 12 -1.798153 1 C py 159 1.677613 6 N s 186 1.386715 7 N py 27 1.158763 1 C dyy Vector 180 Occ=0.000000D+00 E= 4.183180D+00 MO Center= -4.6D-01, -1.1D+00, 1.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.766654 7 N s 72 -2.179053 3 N s 25 -1.997516 1 C dxy 159 -1.879740 6 N s 126 1.865994 5 O s 97 1.730647 4 C s 99 -1.660563 4 C py 27 -1.372927 1 C dyy 111 -1.311246 4 C dxx 206 1.310082 8 H s Vector 181 Occ=0.000000D+00 E= 4.209534D+00 MO Center= 4.4D-01, -1.9D-01, 9.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.974470 6 N s 68 4.935398 3 N s 99 3.224596 4 C py 69 2.996253 3 N px 156 -2.599579 6 N px 114 -2.462256 4 C dyy 95 1.907116 4 C py 93 -1.723831 4 C s 97 -1.605242 4 C s 12 -1.579118 1 C py Vector 182 Occ=0.000000D+00 E= 4.271798D+00 MO Center= -9.2D-01, -3.9D-01, -5.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 2.778585 3 N py 10 2.099527 1 C s 11 -2.073960 1 C px 39 -1.972076 2 O s 83 1.497242 3 N dxy 157 -1.351749 6 N py 98 1.236673 4 C px 74 1.176354 3 N py 72 -1.120558 3 N s 27 1.082549 1 C dyy Vector 183 Occ=0.000000D+00 E= 4.327155D+00 MO Center= 4.3D-01, 5.7D-01, 6.1D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.795010 4 C s 68 -5.102862 3 N s 69 -3.785722 3 N px 156 3.033586 6 N px 99 -2.811974 4 C py 155 -2.742610 6 N s 114 2.628021 4 C dyy 10 2.330470 1 C s 12 1.813184 1 C py 216 -1.670326 9 H s Vector 184 Occ=0.000000D+00 E= 4.868474D+00 MO Center= 1.2D-01, -1.0D-01, 1.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.311002 3 N dyz 196 0.930241 7 N dyz 86 -0.876180 3 N dyz 167 0.867425 6 N dyz 202 -0.775308 7 N dyz 173 -0.765469 6 N dyz 194 0.739192 7 N dxz 200 -0.521478 7 N dxz 184 -0.506216 7 N s 11 0.398017 1 C px Vector 185 Occ=0.000000D+00 E= 4.904190D+00 MO Center= 7.9D-01, -2.7D-01, 1.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.058552 7 N s 6 -2.694841 1 C s 24 -2.129819 1 C dxx 27 -1.728783 1 C dyy 185 -1.632704 7 N px 181 -1.610735 7 N px 7 -1.464409 1 C px 198 1.388127 7 N dxx 11 -1.248775 1 C px 10 1.153467 1 C s Vector 186 Occ=0.000000D+00 E= 4.910447D+00 MO Center= 9.1D-01, -1.7D-01, 9.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.120845 1 C s 184 -2.081970 7 N s 24 1.647830 1 C dxx 185 1.407207 7 N px 27 1.344780 1 C dyy 181 1.242826 7 N px 198 -1.152931 7 N dxx 68 1.088647 3 N s 7 1.075135 1 C px 10 -1.079271 1 C s Vector 187 Occ=0.000000D+00 E= 4.952343D+00 MO Center= 6.4D-01, -6.3D-01, 8.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.614961 7 N dyz 202 -1.239272 7 N dyz 194 -0.835394 7 N dxz 80 -0.715478 3 N dyz 86 0.634407 3 N dyz 200 0.616197 7 N dxz 28 0.559133 1 C dyz 187 -0.474652 7 N pz 158 0.455384 6 N pz 173 -0.382462 6 N dyz Vector 188 Occ=0.000000D+00 E= 4.979208D+00 MO Center= -2.2D-02, -1.1D-01, -3.8D-04, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.858285 1 C s 184 -3.427572 7 N s 97 -2.733463 4 C s 155 2.409841 6 N s 93 1.653663 4 C s 66 -1.404668 3 N py 186 -1.352406 7 N py 95 -1.310538 4 C py 157 -1.239019 6 N py 83 -1.164103 3 N dxy Vector 189 Occ=0.000000D+00 E= 5.000573D+00 MO Center= 3.7D-01, 3.5D-01, 2.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 1.310907 6 N dyz 184 1.223838 7 N s 155 -1.134649 6 N s 173 -1.039207 6 N dyz 97 1.025505 4 C s 80 -0.896622 3 N dyz 159 0.884800 6 N s 86 0.837354 3 N dyz 68 -0.726578 3 N s 157 0.712132 6 N py Vector 190 Occ=0.000000D+00 E= 5.036063D+00 MO Center= -6.2D-01, 2.4D-02, -8.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.483669 3 N dxz 84 -1.365345 3 N dxz 188 0.929018 7 N s 159 -0.785268 6 N s 80 -0.753396 3 N dyz 86 0.700928 3 N dyz 28 0.667452 1 C dyz 39 -0.647183 2 O s 155 0.559415 6 N s 115 -0.516961 4 C dyz Vector 191 Occ=0.000000D+00 E= 5.079132D+00 MO Center= 5.2D-01, 8.0D-02, 5.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.224952 6 N dxz 171 -1.143107 6 N dxz 200 1.044788 7 N dxz 194 -1.020579 7 N dxz 68 0.828520 3 N s 78 0.767780 3 N dxz 159 0.770526 6 N s 188 -0.771585 7 N s 157 0.766624 6 N py 26 0.754506 1 C dxz Vector 192 Occ=0.000000D+00 E= 5.097498D+00 MO Center= 1.9D-01, 4.4D-01, 1.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.158583 3 N s 184 3.069724 7 N s 188 -2.235549 7 N s 97 -2.102321 4 C s 157 2.109848 6 N py 159 2.061274 6 N s 186 1.682519 7 N py 155 -1.506282 6 N s 126 1.398255 5 O s 10 -1.382824 1 C s Vector 193 Occ=0.000000D+00 E= 5.120465D+00 MO Center= -5.5D-01, -1.3D+00, -1.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.949102 3 N s 97 -2.164159 4 C s 155 1.682381 6 N s 10 -1.504491 1 C s 12 -1.212365 1 C py 184 1.018213 7 N s 38 -1.010024 2 O pz 34 0.818999 2 O pz 84 0.703979 3 N dxz 69 0.667519 3 N px Vector 194 Occ=0.000000D+00 E= 5.130554D+00 MO Center= -1.7D-01, 6.7D-02, -2.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.152665 7 N s 10 -2.376273 1 C s 215 -1.823166 9 H s 65 -1.428583 3 N px 93 1.120980 4 C s 97 -1.008759 4 C s 25 -0.993430 1 C dxy 69 -0.950862 3 N px 82 0.955476 3 N dxx 185 -0.952687 7 N px Vector 195 Occ=0.000000D+00 E= 5.148653D+00 MO Center= 5.6D-01, 4.6D-01, 5.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.457908 3 N s 155 -2.650445 6 N s 170 2.093717 6 N dxy 157 -1.772283 6 N py 98 1.759709 4 C px 14 1.458182 1 C s 101 -1.443286 4 C s 126 -1.426919 5 O s 156 1.323684 6 N px 93 1.257206 4 C s Vector 196 Occ=0.000000D+00 E= 5.205818D+00 MO Center= -2.9D-01, 2.1D+00, -9.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.456902 5 O pz 121 -1.178891 5 O pz 68 -1.018588 3 N s 129 -0.859380 5 O pz 97 0.714423 4 C s 184 -0.673757 7 N s 133 0.501627 5 O pz 171 0.499323 6 N dxz 104 -0.470289 4 C pz 165 -0.404320 6 N dxz Vector 197 Occ=0.000000D+00 E= 5.242809D+00 MO Center= 9.3D-02, -4.4D-03, 1.6D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.193719 7 N s 83 -2.145654 3 N dxy 170 -2.023314 6 N dxy 12 -1.974701 1 C py 126 1.960846 5 O s 99 -1.843538 4 C py 199 -1.781449 7 N dxy 155 -1.730695 6 N s 185 -1.608748 7 N px 11 -1.502355 1 C px Vector 198 Occ=0.000000D+00 E= 5.276398D+00 MO Center= 7.0D-01, -1.3D-01, 7.8D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.317224 6 N s 184 -5.464037 7 N s 186 -2.581330 7 N py 159 -2.556111 6 N s 39 1.933824 2 O s 12 1.829240 1 C py 188 1.778996 7 N s 199 1.397944 7 N dxy 99 1.329040 4 C py 190 1.310739 7 N py Vector 199 Occ=0.000000D+00 E= 5.313243D+00 MO Center= -6.0D-01, -2.6D-01, -6.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.078270 6 N s 188 -3.087261 7 N s 101 -2.696932 4 C s 68 -2.651235 3 N s 83 -2.598337 3 N dxy 97 -2.174446 4 C s 14 2.131996 1 C s 93 1.936855 4 C s 11 1.635400 1 C px 185 1.492738 7 N px Vector 200 Occ=0.000000D+00 E= 5.338859D+00 MO Center= 6.1D-01, 1.9D-01, 6.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.173289 7 N s 99 2.125274 4 C py 155 2.064865 6 N s 126 -1.558481 5 O s 156 -1.205853 6 N px 157 -1.186131 6 N py 186 -1.128101 7 N py 130 -1.096548 5 O s 85 -1.019464 3 N dyy 172 -0.999510 6 N dyy Vector 201 Occ=0.000000D+00 E= 5.394213D+00 MO Center= -2.7D-01, 1.1D+00, -7.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.350086 1 C s 188 -2.181710 7 N s 159 1.646057 6 N s 14 1.475104 1 C s 184 -1.311854 7 N s 11 1.238052 1 C px 216 -1.196943 9 H s 98 -1.152735 4 C px 6 -1.146226 1 C s 70 -1.148424 3 N py Vector 202 Occ=0.000000D+00 E= 5.593796D+00 MO Center= 8.3D-01, -3.7D-01, 1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.215394 7 N s 155 -3.631194 6 N s 159 3.014706 6 N s 25 2.666967 1 C dxy 188 -2.674960 7 N s 101 -1.886521 4 C s 180 -1.828214 7 N s 97 -1.756126 4 C s 225 1.729022 10 H s 199 1.517613 7 N dxy Vector 203 Occ=0.000000D+00 E= 5.746478D+00 MO Center= -6.6D-02, 5.9D-02, -8.9D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.648269 7 N s 215 2.318289 9 H s 72 2.213723 3 N s 159 -2.097844 6 N s 112 -2.046860 4 C dxy 65 1.687237 3 N px 152 1.507684 6 N px 225 -1.473551 10 H s 10 -1.393127 1 C s 69 1.321979 3 N px Vector 204 Occ=0.000000D+00 E= 5.790370D+00 MO Center= 2.0D-01, 1.9D-01, 1.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.877823 4 C dxy 159 1.796994 6 N s 170 -1.580686 6 N dxy 184 -1.582596 7 N s 83 -1.407938 3 N dxy 98 -1.350341 4 C px 114 1.297301 4 C dyy 94 -1.270085 4 C px 156 -1.224544 6 N px 25 1.174813 1 C dxy Vector 205 Occ=0.000000D+00 E= 5.795694D+00 MO Center= -1.2D-01, -7.2D-01, 4.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.938590 7 N s 97 1.912831 4 C s 12 1.868719 1 C py 68 -1.646066 3 N s 112 1.593169 4 C dxy 69 -1.503845 3 N px 10 1.421585 1 C s 215 -1.187836 9 H s 152 -1.146502 6 N px 72 -1.094732 3 N s Vector 206 Occ=0.000000D+00 E= 5.962291D+00 MO Center= -1.8D-01, -6.9D-01, 1.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.232962 6 N s 27 -2.060364 1 C dyy 68 1.859408 3 N s 7 1.631498 1 C px 11 1.548684 1 C px 188 -1.440062 7 N s 112 1.422075 4 C dxy 184 -1.341937 7 N s 69 1.294511 3 N px 72 1.280822 3 N s Vector 207 Occ=0.000000D+00 E= 6.028675D+00 MO Center= -1.1D-01, 2.9D-01, -1.8D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 3.849664 9 H s 68 -3.412172 3 N s 225 -3.108589 10 H s 155 2.644278 6 N s 82 -2.377818 3 N dxx 170 2.015282 6 N dxy 72 1.980694 3 N s 69 1.890231 3 N px 159 -1.895301 6 N s 184 1.756654 7 N s Vector 208 Occ=0.000000D+00 E= 6.270871D+00 MO Center= -5.4D-01, -1.4D+00, 5.0D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.204782 1 C dxy 37 -1.953013 2 O py 27 1.636141 1 C dyy 8 -1.540286 1 C py 155 -1.541439 6 N s 68 -1.278042 3 N s 7 -1.269367 1 C px 93 1.222233 4 C s 114 1.117543 4 C dyy 33 1.102040 2 O py Vector 209 Occ=0.000000D+00 E= 6.567624D+00 MO Center= -3.1D-01, 1.7D+00, -9.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.311480 4 C dyy 95 2.815143 4 C py 124 2.341772 5 O py 93 1.874318 4 C s 143 -1.653940 5 O dyy 25 -1.595429 1 C dxy 155 -1.549281 6 N s 112 -1.506577 4 C dxy 126 -1.360980 5 O s 128 1.334558 5 O py Vector 210 Occ=0.000000D+00 E= 6.844843D+00 MO Center= -3.5D-01, 2.4D+00, -1.1D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.872699 5 O dxz 142 -0.975950 5 O dxz 113 0.496179 4 C dxz 138 0.388255 5 O dyz 86 0.220974 3 N dyz 139 0.218242 5 O dzz 134 -0.217116 5 O dxx 144 -0.204330 5 O dyz 173 -0.174717 6 N dyz 158 -0.143929 6 N pz Vector 211 Occ=0.000000D+00 E= 6.903178D+00 MO Center= -5.7D-01, 4.4D-01, -7.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.974731 4 C dyy 126 -0.707170 5 O s 134 -0.701502 5 O dxx 25 -0.696826 1 C dxy 139 0.690599 5 O dzz 95 0.617030 4 C py 52 -0.611048 2 O dzz 48 -0.568454 2 O dxy 39 0.549318 2 O s 188 -0.536523 7 N s Vector 212 Occ=0.000000D+00 E= 6.908935D+00 MO Center= -6.3D-01, -2.2D-01, -6.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.930375 1 C dxy 114 0.753964 4 C dyy 68 -0.686468 3 N s 11 -0.682707 1 C px 52 0.673734 2 O dzz 85 0.618708 3 N dyy 134 -0.618673 5 O dxx 184 0.618065 7 N s 112 -0.608789 4 C dxy 47 -0.598783 2 O dxx Vector 213 Occ=0.000000D+00 E= 6.961321D+00 MO Center= -8.5D-01, -2.1D+00, -2.3D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.516709 2 O dyz 49 1.176888 2 O dxz 57 -1.034012 2 O dyz 55 -0.828674 2 O dxz 68 -0.816798 3 N s 28 -0.612194 1 C dyz 184 0.518690 7 N s 42 -0.459658 2 O pz 48 -0.438849 2 O dxy 39 -0.410731 2 O s Vector 214 Occ=0.000000D+00 E= 7.089299D+00 MO Center= -3.6D-01, 2.4D+00, -9.5D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.953647 5 O dyz 144 -1.450259 5 O dyz 115 -1.070891 4 C dyz 129 0.528745 5 O pz 114 0.443575 4 C dyy 184 0.415209 7 N s 136 -0.398901 5 O dxz 155 -0.307619 6 N s 84 -0.296718 3 N dxz 142 0.297028 5 O dxz Vector 215 Occ=0.000000D+00 E= 7.146783D+00 MO Center= -8.5D-01, -2.1D+00, -2.2D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.331508 2 O s 27 -1.646823 1 C dyy 40 1.613441 2 O px 205 -1.471860 8 H s 49 -1.338187 2 O dxz 184 1.238871 7 N s 55 1.041791 2 O dxz 25 0.983733 1 C dxy 6 -0.906502 1 C s 54 0.724428 2 O dxy Vector 216 Occ=0.000000D+00 E= 7.287009D+00 MO Center= -7.1D-01, -9.2D-01, -4.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.068380 2 O s 126 2.252184 5 O s 159 -1.612448 6 N s 24 -1.558328 1 C dxx 41 1.489654 2 O py 6 -1.380399 1 C s 12 1.163924 1 C py 25 -1.161523 1 C dxy 128 -1.122603 5 O py 111 -1.069644 4 C dxx Vector 217 Occ=0.000000D+00 E= 7.302163D+00 MO Center= -3.5D-01, 2.4D+00, -1.0D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.629398 4 C dxy 135 -1.825473 5 O dxy 141 1.717836 5 O dxy 127 -0.974819 5 O px 184 -0.971364 7 N s 159 0.848401 6 N s 151 0.654009 6 N s 39 -0.632267 2 O s 64 -0.591571 3 N s 72 -0.576713 3 N s Vector 218 Occ=0.000000D+00 E= 7.357607D+00 MO Center= -5.4D-01, 6.2D-01, -6.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.838404 5 O s 39 -4.445345 2 O s 114 -2.785116 4 C dyy 128 -2.600562 5 O py 99 -2.545751 4 C py 12 -2.186000 1 C py 184 1.817877 7 N s 93 -1.546061 4 C s 111 -1.350856 4 C dxx 205 1.274717 8 H s Vector 219 Occ=0.000000D+00 E= 7.426396D+00 MO Center= -8.2D-01, -1.6D+00, -3.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.228211 5 O s 39 -2.565928 2 O s 41 -2.497385 2 O py 188 2.241587 7 N s 101 2.068408 4 C s 12 -2.042832 1 C py 11 -1.944961 1 C px 27 1.898014 1 C dyy 54 -1.896340 2 O dxy 14 -1.867991 1 C s Vector 220 Occ=0.000000D+00 E= 8.787636D+00 MO Center= -2.5D-01, -7.7D-01, -7.5D-04, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.133524 1 C s 6 5.519527 1 C s 97 3.780586 4 C s 18 -3.061667 1 C dxx 23 -3.056089 1 C dzz 21 -3.021916 1 C dyy 24 -2.952504 1 C dxx 27 -2.908536 1 C dyy 29 -2.873500 1 C dzz 93 1.890058 4 C s Vector 221 Occ=0.000000D+00 E= 8.860474D+00 MO Center= -1.3D-01, 1.1D+00, -7.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.819554 4 C s 93 5.450778 4 C s 159 -3.588539 6 N s 114 -3.169737 4 C dyy 188 3.115654 7 N s 108 -3.029594 4 C dyy 110 -3.001989 4 C dzz 105 -2.974656 4 C dxx 116 -2.805466 4 C dzz 111 -2.764127 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.272595D+01 MO Center= 1.0D+00, -2.4D-01, 1.2D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.162632 7 N s 155 -5.828082 6 N s 180 4.961230 7 N s 188 -4.946487 7 N s 159 4.387444 6 N s 151 -3.831090 6 N s 14 2.753726 1 C s 197 -2.518972 7 N dzz 192 -2.504766 7 N dxx 195 -2.445818 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281264D+01 MO Center= -9.7D-01, 1.6D-01, -1.3D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.612044 3 N s 64 6.457019 3 N s 81 -3.282704 3 N dzz 79 -3.237360 3 N dyy 76 -3.208095 3 N dxx 82 -3.047597 3 N dxx 85 -2.941155 3 N dyy 87 -2.807181 3 N dzz 60 -1.888029 3 N s 72 -1.884661 3 N s Vector 224 Occ=0.000000D+00 E= 1.288220D+01 MO Center= 1.0D+00, 3.0D-02, 1.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.267903 6 N s 155 5.267622 6 N s 180 4.584529 7 N s 184 4.024252 7 N s 166 -2.563887 6 N dyy 168 -2.522403 6 N dzz 163 -2.479793 6 N dxx 172 -2.191036 6 N dyy 169 -2.116987 6 N dxx 195 -2.124766 7 N dyy Vector 225 Occ=0.000000D+00 E= 1.767371D+01 MO Center= -8.0D-01, -1.5D+00, -4.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.062657 2 O s 39 6.070981 2 O s 47 -3.068847 2 O dxx 122 3.083040 5 O s 50 -3.061364 2 O dyy 52 -3.067277 2 O dzz 56 -2.593451 2 O dyy 53 -2.572022 2 O dxx 58 -2.576793 2 O dzz 43 -2.474517 2 O s Vector 226 Occ=0.000000D+00 E= 1.775966D+01 MO Center= -4.4D-01, 1.7D+00, -9.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.579276 5 O s 122 6.864281 5 O s 39 -3.363610 2 O s 137 -3.077231 5 O dyy 134 -3.057059 5 O dxx 139 -3.063582 5 O dzz 35 -2.903715 2 O s 99 -2.742147 4 C py 140 -2.708428 5 O dxx 145 -2.695540 5 O dzz Vector 227 Occ=0.000000D+00 E= 3.577282D+01 MO Center= -1.1D-01, 1.1D+00, -7.5D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.191753 4 C s 93 5.105147 4 C s 89 -4.489854 4 C s 159 -3.995744 6 N s 111 -3.324396 4 C dxx 116 -3.315372 4 C dzz 188 3.252600 7 N s 114 -3.206240 4 C dyy 110 -2.829624 4 C dzz 105 -2.735868 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.587622D+01 MO Center= -2.5D-01, -8.8D-01, 3.7D-03, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.706655 1 C s 6 5.244141 1 C s 2 -4.503758 1 C s 97 3.811575 4 C s 29 -3.322667 1 C dzz 27 -3.216584 1 C dyy 24 -3.133542 1 C dxx 23 -2.841222 1 C dzz 188 -2.821888 7 N s 18 -2.720293 1 C dxx Vector 229 Occ=0.000000D+00 E= 5.027053D+01 MO Center= 6.8D-01, -3.5D-01, 8.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.010537 7 N s 180 4.217233 7 N s 188 -3.531020 7 N s 176 -3.510904 7 N s 68 3.351639 3 N s 155 2.998413 6 N s 151 2.573541 6 N s 201 -2.184186 7 N dyy 203 -2.125679 7 N dzz 175 2.089373 7 N s Vector 230 Occ=0.000000D+00 E= 5.117157D+01 MO Center= 8.0D-01, 4.2D-02, 9.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.236950 6 N s 184 -6.858603 7 N s 188 5.278736 7 N s 159 -4.958589 6 N s 68 3.638618 3 N s 147 -3.275546 6 N s 151 3.232060 6 N s 101 2.797260 4 C s 14 -2.776963 1 C s 180 -2.785670 7 N s Vector 231 Occ=0.000000D+00 E= 5.132663D+01 MO Center= -4.1D-01, 2.6D-01, -6.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.023342 3 N s 155 -4.243200 6 N s 64 4.125516 3 N s 60 -3.846656 3 N s 159 3.559725 6 N s 82 -2.931156 3 N dxx 72 -2.728680 3 N s 85 -2.712560 3 N dyy 87 -2.534313 3 N dzz 151 -2.517925 6 N s Vector 232 Occ=0.000000D+00 E= 6.702850D+01 MO Center= -5.0D-01, 1.2D+00, -8.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.236546 5 O s 122 4.376193 5 O s 118 -3.710136 5 O s 39 2.900014 2 O s 35 2.772616 2 O s 117 2.323107 5 O s 31 -2.248570 2 O s 140 -2.181755 5 O dxx 145 -2.176642 5 O dzz 143 -2.122852 5 O dyy Vector 233 Occ=0.000000D+00 E= 6.737762D+01 MO Center= -7.4D-01, -9.5D-01, -5.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.246565 2 O s 126 -4.790131 5 O s 35 4.400925 2 O s 31 -3.740602 2 O s 184 -2.959030 7 N s 122 -2.507255 5 O s 30 2.329779 2 O s 43 -2.330066 2 O s 118 2.259594 5 O s 53 -2.236521 2 O dxx center of mass -------------- x = -0.17699493 y = 0.09784688 z = -0.02021448 moments of inertia (a.u.) ------------------ 807.073810722932 -60.282031400221 -24.198811381426 -60.282031400221 237.973242636604 24.278875654163 -24.198811381426 24.278875654163 1035.881580856447 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.097704 4.600255 4.600255 -9.298215 1 0 1 0 -1.313867 -2.436065 -2.436065 3.558264 1 0 0 1 0.251181 0.466586 0.466586 -0.681992 2 2 0 0 -25.626827 -78.946897 -78.946897 132.266968 2 1 1 0 2.898650 -15.474849 -15.474849 33.848348 2 1 0 1 0.188881 -6.577235 -6.577235 13.343350 2 0 2 0 -33.948909 -225.799586 -225.799586 417.650263 2 0 1 1 -1.775677 6.491164 6.491164 -14.758006 2 0 0 2 -29.536125 -16.255328 -16.255328 2.974530 Line search: step= 1.00 grad=-2.0D-03 hess= 1.5D-03 energy= -392.705519 mode=downhill new step= 0.70 predicted energy= -392.705653 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 13 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.26579169 -0.99943724 0.00994543 2 O 8.0000 -0.86273361 -2.17575663 -0.02949192 3 N 7.0000 -0.99309392 0.16394286 -0.12750444 4 C 6.0000 -0.10673484 1.24625300 -0.07859793 5 O 8.0000 -0.35434946 2.43853225 -0.10508518 6 N 7.0000 1.08023855 0.59588649 0.11376929 7 N 7.0000 0.98194154 -0.79115790 0.12311417 8 H 1.0000 -0.37723651 -2.78198685 0.53265149 9 H 1.0000 -1.97828531 0.25232741 -0.28786676 10 H 1.0000 1.97505118 1.05164475 0.11671466 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.5756775838 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -9.2004922709 3.5636166549 -0.6829078885 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 1396.1 Time prior to 1st pass: 1396.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7054334389 -6.95D+02 2.02D-04 1.14D-03 1403.5 d= 0,ls=0.0,diis 2 -392.7055779662 -1.45D-04 3.68D-05 6.20D-05 1410.8 d= 0,ls=0.0,diis 3 -392.7055810836 -3.12D-06 1.60D-05 5.96D-05 1418.2 d= 0,ls=0.0,diis 4 -392.7055862502 -5.17D-06 4.74D-06 1.90D-06 1425.6 d= 0,ls=0.0,diis 5 -392.7055864272 -1.77D-07 1.91D-06 4.67D-07 1432.9 Total DFT energy = -392.705586427246 One electron energy = -1134.243484195004 Coulomb energy = 488.786535407966 Exchange-Corr. energy = -49.824315224054 Nuclear repulsion energy = 302.575677583845 Numeric. integr. density = 51.999987782140 Total iterative time = 36.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970333D+01 MO Center= -8.6D-01, -2.2D+00, -2.9D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553993 2 O s 31 0.464380 2 O s 39 0.025453 2 O s Vector 2 Occ=2.000000D+00 E=-1.960229D+01 MO Center= -3.5D-01, 2.4D+00, -1.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553999 5 O s 118 0.464473 5 O s 126 0.028672 5 O s Vector 3 Occ=2.000000D+00 E=-1.482453D+01 MO Center= 1.1D+00, 6.0D-01, 1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560330 6 N s 147 0.458883 6 N s 155 0.039000 6 N s Vector 4 Occ=2.000000D+00 E=-1.481918D+01 MO Center= -9.9D-01, 1.6D-01, -1.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560314 3 N s 60 0.458902 3 N s 68 0.037333 3 N s Vector 5 Occ=2.000000D+00 E=-1.479433D+01 MO Center= 9.8D-01, -7.9D-01, 1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560340 7 N s 176 0.458840 7 N s 184 0.041502 7 N s 188 -0.028564 7 N s Vector 6 Occ=2.000000D+00 E=-1.069471D+01 MO Center= -2.7D-01, -1.0D+00, 9.9D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566466 1 C s 2 0.453239 1 C s 10 0.069297 1 C s 6 0.028031 1 C s Vector 7 Occ=2.000000D+00 E=-1.069150D+01 MO Center= -1.1D-01, 1.2D+00, -7.9D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566518 4 C s 89 0.453275 4 C s 97 0.068041 4 C s 93 0.026816 4 C s Vector 8 Occ=2.000000D+00 E=-1.264748D+00 MO Center= -4.6D-01, -1.5D+00, 3.7D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.417223 2 O s 39 0.259376 2 O s 6 0.210682 1 C s 31 -0.142779 2 O s 64 0.139811 3 N s 180 0.140306 7 N s 151 0.117162 6 N s 10 0.099332 1 C s 30 -0.091929 2 O s 2 -0.088934 1 C s Vector 9 Occ=2.000000D+00 E=-1.208926D+00 MO Center= -4.3D-02, 1.2D-01, 4.7D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.257464 2 O s 151 -0.246746 6 N s 93 -0.207280 4 C s 122 -0.202710 5 O s 39 0.187167 2 O s 64 -0.176502 3 N s 126 -0.154731 5 O s 180 -0.151793 7 N s 97 -0.093158 4 C s 31 -0.087980 2 O s Vector 10 Occ=2.000000D+00 E=-1.143190D+00 MO Center= -5.6D-02, 1.3D+00, -4.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.409177 5 O s 126 0.273515 5 O s 180 -0.195737 7 N s 151 -0.146983 6 N s 118 -0.140833 5 O s 93 0.130403 4 C s 95 0.112063 4 C py 35 0.110699 2 O s 91 0.094410 4 C py 124 -0.091492 5 O py Vector 11 Occ=2.000000D+00 E=-1.044081D+00 MO Center= -3.5D-01, 1.3D-01, -5.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.425275 3 N s 151 -0.226060 6 N s 68 0.183114 3 N s 180 -0.172989 7 N s 60 -0.145551 3 N s 155 -0.121246 6 N s 184 -0.098139 7 N s 59 -0.093755 3 N s 122 -0.081555 5 O s 147 0.079785 6 N s Vector 12 Occ=2.000000D+00 E=-9.455234D-01 MO Center= 5.4D-01, 8.4D-03, 5.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.307246 6 N s 180 -0.290017 7 N s 6 -0.217283 1 C s 155 0.145736 6 N s 122 -0.142765 5 O s 93 0.135010 4 C s 184 -0.119736 7 N s 35 0.112794 2 O s 147 -0.103577 6 N s 181 0.100485 7 N px Vector 13 Occ=2.000000D+00 E=-7.742067D-01 MO Center= -2.3D-01, -5.1D-01, 1.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.200510 4 C s 37 0.186381 2 O py 66 -0.153507 3 N py 6 0.149552 1 C s 152 0.132754 6 N px 7 -0.130818 1 C px 33 0.125625 2 O py 41 0.120457 2 O py 151 0.114718 6 N s 225 0.112808 10 H s Vector 14 Occ=2.000000D+00 E=-7.561547D-01 MO Center= -2.3D-01, -1.6D-01, -1.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.229069 1 C s 93 0.168370 4 C s 180 -0.165115 7 N s 65 0.158952 3 N px 215 -0.145626 9 H s 152 -0.138586 6 N px 37 0.134548 2 O py 64 -0.134943 3 N s 68 -0.120397 3 N s 153 0.114877 6 N py Vector 15 Occ=2.000000D+00 E=-6.677422D-01 MO Center= -3.5D-01, -4.3D-01, -2.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.205585 1 C py 66 -0.177210 3 N py 93 -0.157627 4 C s 182 0.137542 7 N py 4 0.133230 1 C py 37 -0.124466 2 O py 126 0.124127 5 O s 153 -0.123058 6 N py 65 0.121231 3 N px 122 0.119949 5 O s Vector 16 Occ=2.000000D+00 E=-6.397327D-01 MO Center= -2.6D-02, -6.2D-01, 4.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.177623 6 N py 37 -0.159539 2 O py 38 0.135926 2 O pz 205 0.131885 8 H s 66 -0.125162 3 N py 6 0.119498 1 C s 39 -0.118536 2 O s 149 0.116577 6 N py 182 -0.117012 7 N py 181 -0.111246 7 N px Vector 17 Occ=2.000000D+00 E=-5.959787D-01 MO Center= -1.8D-01, -3.7D-01, -1.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.172628 1 C pz 67 0.156566 3 N pz 38 0.139468 2 O pz 154 0.136930 6 N pz 183 0.136623 7 N pz 71 0.123554 3 N pz 42 0.117222 2 O pz 96 0.116560 4 C pz 37 0.111349 2 O py 5 0.109238 1 C pz Vector 18 Occ=2.000000D+00 E=-5.918999D-01 MO Center= 1.2D-01, 5.3D-01, -2.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.241778 6 N px 65 0.217140 3 N px 225 0.177414 10 H s 94 -0.172732 4 C px 148 0.161764 6 N px 215 -0.152210 9 H s 61 0.144034 3 N px 156 0.131405 6 N px 224 0.123799 10 H s 69 0.115767 3 N px Vector 19 Occ=2.000000D+00 E=-5.342262D-01 MO Center= -4.5D-01, -1.5D-01, -8.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.199592 2 O px 39 -0.182227 2 O s 124 0.176007 5 O py 126 0.173849 5 O s 38 0.165014 2 O pz 40 0.151682 2 O px 122 0.145770 5 O s 32 0.136502 2 O px 42 0.126325 2 O pz 95 -0.126950 4 C py Vector 20 Occ=2.000000D+00 E=-5.240627D-01 MO Center= -3.1D-01, 1.1D+00, -5.3D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.246913 5 O s 124 0.242223 5 O py 122 0.187597 5 O s 38 -0.179537 2 O pz 120 0.171430 5 O py 95 -0.158258 4 C py 93 -0.156359 4 C s 128 0.153102 5 O py 42 -0.148859 2 O pz 96 0.122113 4 C pz Vector 21 Occ=2.000000D+00 E=-4.901972D-01 MO Center= -5.2D-01, -8.9D-01, -5.4D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.304143 2 O px 40 0.258209 2 O px 32 0.205643 2 O px 39 -0.129446 2 O s 38 -0.113808 2 O pz 42 -0.114332 2 O pz 9 -0.107502 1 C pz 124 -0.105290 5 O py 96 0.103097 4 C pz 125 0.102776 5 O pz Vector 22 Occ=2.000000D+00 E=-4.308351D-01 MO Center= 2.8D-01, 2.6D-01, -1.9D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.215431 5 O pz 183 -0.191367 7 N pz 129 0.184110 5 O pz 187 -0.155352 7 N pz 154 -0.152596 6 N pz 121 0.144405 5 O pz 38 0.131888 2 O pz 96 0.131300 4 C pz 158 -0.129720 6 N pz 179 -0.123256 7 N pz Vector 23 Occ=2.000000D+00 E=-4.259891D-01 MO Center= 6.9D-01, -2.0D-01, 1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.232123 7 N px 180 0.223843 7 N s 184 0.208525 7 N s 185 0.189224 7 N px 177 0.163907 7 N px 182 -0.154350 7 N py 123 0.138463 5 O px 186 -0.132068 7 N py 6 -0.130481 1 C s 127 0.117351 5 O px Vector 24 Occ=2.000000D+00 E=-3.935693D-01 MO Center= -4.6D-01, 1.3D-01, -5.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.322562 3 N pz 71 0.294331 3 N pz 63 0.207630 3 N pz 154 -0.190402 6 N pz 158 -0.173963 6 N pz 38 -0.141136 2 O pz 42 -0.132258 2 O pz 125 -0.125545 5 O pz 150 -0.122191 6 N pz 129 -0.108144 5 O pz Vector 25 Occ=2.000000D+00 E=-3.554096D-01 MO Center= -1.4D-01, 1.7D+00, -6.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.364608 5 O px 127 0.331571 5 O px 119 0.247639 5 O px 159 -0.172553 6 N s 184 -0.155398 7 N s 112 0.144006 4 C dxy 66 0.127496 3 N py 182 0.104160 7 N py 152 0.090849 6 N px 153 -0.090973 6 N py Vector 26 Occ=2.000000D+00 E=-2.950823D-01 MO Center= 2.9D-01, 3.6D-01, 2.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 -0.245277 6 N pz 154 -0.237045 6 N pz 125 0.224439 5 O pz 183 0.222057 7 N pz 187 0.216224 7 N pz 129 0.207882 5 O pz 9 0.166489 1 C pz 13 0.156693 1 C pz 150 -0.154903 6 N pz 121 0.150880 5 O pz Vector 27 Occ=0.000000D+00 E=-1.354506D-02 MO Center= -7.9D-01, -2.4D+00, 7.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 -1.713262 8 H s 101 1.584810 4 C s 188 1.476703 7 N s 16 -1.360498 1 C py 14 -1.218141 1 C s 72 1.085240 3 N s 217 -0.893697 9 H s 103 -0.534308 4 C py 73 -0.386213 3 N px 227 -0.354131 10 H s Vector 28 Occ=0.000000D+00 E= 6.284416D-03 MO Center= 2.0D-01, -1.5D-01, 3.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -1.502162 10 H s 207 1.445244 8 H s 217 -1.378757 9 H s 188 1.076368 7 N s 16 0.878356 1 C py 160 0.694582 6 N px 161 0.551147 6 N py 73 -0.537651 3 N px 226 -0.517616 10 H s 72 0.454564 3 N s Vector 29 Occ=0.000000D+00 E= 1.201586D-02 MO Center= 1.8D-01, 4.5D-01, -8.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.204142 9 H s 227 -2.164984 10 H s 188 1.896696 7 N s 73 1.545615 3 N px 14 -1.509661 1 C s 160 1.513317 6 N px 159 -1.300714 6 N s 101 1.263436 4 C s 16 -0.799781 1 C py 216 0.772816 9 H s Vector 30 Occ=0.000000D+00 E= 4.068700D-02 MO Center= -2.7D-01, -5.7D-01, 1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.093804 1 C py 14 1.618529 1 C s 17 1.417252 1 C pz 72 -1.083236 3 N s 101 -1.029867 4 C s 104 0.873508 4 C pz 160 0.862681 6 N px 103 0.852640 4 C py 97 0.813740 4 C s 75 -0.699740 3 N pz Vector 31 Occ=0.000000D+00 E= 5.021905D-02 MO Center= -5.4D-03, -2.0D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.079400 1 C s 101 5.004261 4 C s 72 -3.236421 3 N s 188 -3.111078 7 N s 10 1.861734 1 C s 97 1.720182 4 C s 217 -1.556341 9 H s 159 -1.525560 6 N s 227 -1.498209 10 H s 73 -1.395399 3 N px Vector 32 Occ=0.000000D+00 E= 5.970517D-02 MO Center= -1.1D+00, 7.5D-01, -2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 3.078628 4 C py 15 2.714918 1 C px 101 -2.414800 4 C s 16 2.306152 1 C py 72 2.104481 3 N s 130 -2.075332 5 O s 159 2.041633 6 N s 188 -1.766216 7 N s 43 1.495624 2 O s 207 1.407884 8 H s Vector 33 Occ=0.000000D+00 E= 6.171203D-02 MO Center= 4.3D-01, -2.3D-01, -1.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.110088 7 N s 15 -4.018177 1 C px 72 -2.371000 3 N s 159 -2.237169 6 N s 16 2.202152 1 C py 101 1.839643 4 C s 217 -1.737220 9 H s 130 -1.635410 5 O s 102 1.561537 4 C px 103 1.323827 4 C py Vector 34 Occ=0.000000D+00 E= 6.609000D-02 MO Center= -8.1D-03, -6.8D-01, 5.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.993871 1 C s 72 -2.043013 3 N s 43 -1.320143 2 O s 207 -1.235985 8 H s 101 1.218398 4 C s 103 -1.144065 4 C py 10 0.986159 1 C s 206 0.887743 8 H s 188 -0.864567 7 N s 159 -0.755136 6 N s Vector 35 Occ=0.000000D+00 E= 8.091428D-02 MO Center= -3.1D-01, 2.0D-01, 6.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.015512 4 C s 14 -3.539688 1 C s 16 -3.533808 1 C py 72 2.276638 3 N s 104 1.859330 4 C pz 17 -1.543526 1 C pz 159 -1.308122 6 N s 188 1.234028 7 N s 207 -0.962271 8 H s 103 -0.888549 4 C py Vector 36 Occ=0.000000D+00 E= 8.776693D-02 MO Center= -1.3D-01, 8.7D-01, -1.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.247468 1 C py 72 -2.142298 3 N s 14 -1.960619 1 C s 43 1.688226 2 O s 188 1.534261 7 N s 104 -1.467893 4 C pz 207 1.467595 8 H s 103 -1.458607 4 C py 130 1.289079 5 O s 161 0.820324 6 N py Vector 37 Occ=0.000000D+00 E= 9.908916D-02 MO Center= -1.4D-01, -2.8D-01, 3.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.734074 7 N s 14 6.144871 1 C s 72 5.854593 3 N s 101 -5.865934 4 C s 159 4.922449 6 N s 103 3.807937 4 C py 207 -3.090226 8 H s 102 2.880614 4 C px 16 -2.798337 1 C py 161 -2.426461 6 N py Vector 38 Occ=0.000000D+00 E= 1.089616D-01 MO Center= -1.9D-01, 9.4D-01, 1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.941884 6 N s 14 7.506221 1 C s 102 -6.804213 4 C px 101 -6.739308 4 C s 72 -3.854194 3 N s 217 -3.281309 9 H s 227 3.145044 10 H s 15 -2.578643 1 C px 103 2.460486 4 C py 43 -2.020126 2 O s Vector 39 Occ=0.000000D+00 E= 1.193005D-01 MO Center= 1.1D-01, -8.4D-01, 1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.609370 4 C s 14 -17.125054 1 C s 188 13.672074 7 N s 16 -10.790771 1 C py 159 -10.638502 6 N s 103 -7.823588 4 C py 190 3.451574 7 N py 161 3.245180 6 N py 207 -3.224614 8 H s 43 -2.759959 2 O s Vector 40 Occ=0.000000D+00 E= 1.347362D-01 MO Center= 9.9D-02, -1.0D-02, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.145829 4 C s 14 -4.976958 1 C s 16 -3.450266 1 C py 103 -2.078485 4 C py 73 -1.442756 3 N px 159 -1.158802 6 N s 75 1.025111 3 N pz 160 -1.017525 6 N px 162 -0.898472 6 N pz 206 -0.806859 8 H s Vector 41 Occ=0.000000D+00 E= 1.399734D-01 MO Center= -2.6D+00, 2.2D-01, -4.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.419631 6 N s 14 8.143054 1 C s 73 -6.684430 3 N px 16 6.128647 1 C py 101 -6.075849 4 C s 217 -4.947086 9 H s 188 -4.872894 7 N s 72 -4.232480 3 N s 10 3.239204 1 C s 160 -3.185480 6 N px Vector 42 Occ=0.000000D+00 E= 1.440119D-01 MO Center= 1.1D+00, 5.4D-01, 7.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.165369 1 C s 101 -7.201559 4 C s 188 6.189471 7 N s 159 -5.682856 6 N s 161 5.189704 6 N py 160 3.590565 6 N px 190 3.247644 7 N py 227 -2.510980 10 H s 74 2.250338 3 N py 103 2.242910 4 C py Vector 43 Occ=0.000000D+00 E= 1.539350D-01 MO Center= 1.7D+00, 4.1D-01, 5.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.107830 7 N s 101 6.955533 4 C s 159 5.827787 6 N s 160 3.928037 6 N px 190 -3.612806 7 N py 227 -3.384456 10 H s 161 -2.529024 6 N py 14 -2.483479 1 C s 73 2.426852 3 N px 10 2.308130 1 C s Vector 44 Occ=0.000000D+00 E= 1.657014D-01 MO Center= -1.5D-01, -9.1D-01, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.340081 4 C s 16 -10.122219 1 C py 159 -6.930280 6 N s 14 -6.573877 1 C s 188 5.177128 7 N s 103 -4.518101 4 C py 190 3.748116 7 N py 10 3.604170 1 C s 207 -3.130510 8 H s 160 -2.865972 6 N px Vector 45 Occ=0.000000D+00 E= 1.871733D-01 MO Center= 2.7D-01, -7.1D-01, -2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.726148 4 C s 188 -3.460801 7 N s 14 -2.673839 1 C s 190 -2.638349 7 N py 159 2.430605 6 N s 103 -2.232311 4 C py 102 -1.867476 4 C px 15 -1.714159 1 C px 97 -1.720429 4 C s 16 -1.269178 1 C py Vector 46 Occ=0.000000D+00 E= 1.888585D-01 MO Center= 4.9D-01, -5.5D-01, -8.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.317823 4 C s 97 4.281781 4 C s 10 -3.615564 1 C s 14 -3.117199 1 C s 189 -2.595758 7 N px 159 -2.340516 6 N s 160 2.244435 6 N px 74 -2.216671 3 N py 206 -2.175265 8 H s 15 1.936352 1 C px Vector 47 Occ=0.000000D+00 E= 2.037903D-01 MO Center= 5.3D-01, -6.6D-01, 3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.979840 4 C s 72 -3.419242 3 N s 43 -2.516887 2 O s 191 2.248314 7 N pz 162 -2.186309 6 N pz 16 -1.787114 1 C py 97 1.652049 4 C s 188 1.481580 7 N s 159 -1.304854 6 N s 189 -1.287846 7 N px Vector 48 Occ=0.000000D+00 E= 2.078610D-01 MO Center= -3.3D-01, -1.5D-01, 8.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.759993 4 C s 72 -10.599000 3 N s 159 -7.179529 6 N s 97 4.448658 4 C s 16 -3.473591 1 C py 103 -3.291182 4 C py 10 3.022737 1 C s 43 -1.985939 2 O s 207 -1.782492 8 H s 190 1.726554 7 N py Vector 49 Occ=0.000000D+00 E= 2.214462D-01 MO Center= -1.5D-01, -4.8D-01, -5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.123352 1 C s 16 4.539048 1 C py 72 -3.925947 3 N s 188 -3.673140 7 N s 97 2.831108 4 C s 159 -2.244796 6 N s 206 2.145318 8 H s 10 2.061429 1 C s 17 -1.951555 1 C pz 75 1.938005 3 N pz Vector 50 Occ=0.000000D+00 E= 2.292225D-01 MO Center= -4.4D-01, -1.5D-01, -7.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.893530 1 C s 16 5.837820 1 C py 74 5.814851 3 N py 101 -4.737391 4 C s 15 -3.922396 1 C px 190 -3.385317 7 N py 160 3.064447 6 N px 102 2.845582 4 C px 72 -2.279699 3 N s 10 2.186935 1 C s Vector 51 Occ=0.000000D+00 E= 2.404162D-01 MO Center= -2.5D-01, -5.3D-01, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.466531 6 N s 72 -5.567660 3 N s 101 -4.342273 4 C s 190 -3.002033 7 N py 226 -2.991015 10 H s 16 2.508522 1 C py 102 -2.229065 4 C px 206 2.030146 8 H s 17 -1.945414 1 C pz 43 -1.818075 2 O s Vector 52 Occ=0.000000D+00 E= 2.484895D-01 MO Center= -7.5D-02, -1.1D+00, -7.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -8.240967 6 N s 14 7.786654 1 C s 188 7.296465 7 N s 161 6.692268 6 N py 16 5.553748 1 C py 10 4.792536 1 C s 101 -4.307381 4 C s 15 3.718197 1 C px 73 -3.374825 3 N px 72 -3.006840 3 N s Vector 53 Occ=0.000000D+00 E= 2.590276D-01 MO Center= -4.0D-01, -7.5D-01, 4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.563552 6 N s 101 -9.613031 4 C s 14 8.931615 1 C s 188 -8.814535 7 N s 16 8.407846 1 C py 190 -6.979185 7 N py 72 -5.694467 3 N s 43 -3.841521 2 O s 10 3.252989 1 C s 103 2.731925 4 C py Vector 54 Occ=0.000000D+00 E= 2.691825D-01 MO Center= -1.9D-02, 2.0D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.782539 1 C s 73 -4.228983 3 N px 216 -3.851591 9 H s 226 -3.837542 10 H s 10 3.674444 1 C s 188 -3.585335 7 N s 159 3.567417 6 N s 74 3.422576 3 N py 101 -2.704692 4 C s 160 2.480719 6 N px Vector 55 Occ=0.000000D+00 E= 2.796660D-01 MO Center= -3.4D-01, -2.0D-02, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.424984 6 N s 72 5.342855 3 N s 14 -5.207771 1 C s 73 -5.093057 3 N px 216 -5.080153 9 H s 101 4.961081 4 C s 206 -4.105146 8 H s 97 3.731886 4 C s 226 -3.558384 10 H s 188 -3.352671 7 N s Vector 56 Occ=0.000000D+00 E= 2.881696D-01 MO Center= 1.7D-01, 4.0D-01, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.261895 7 N s 159 -19.195653 6 N s 14 -8.727077 1 C s 101 8.007559 4 C s 161 7.302361 6 N py 190 7.103265 7 N py 160 3.459335 6 N px 10 -3.375873 1 C s 74 -2.887671 3 N py 184 -2.892776 7 N s Vector 57 Occ=0.000000D+00 E= 2.979884D-01 MO Center= -1.6D-01, -9.8D-02, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.814452 3 N s 161 -6.234164 6 N py 101 5.052150 4 C s 102 4.900056 4 C px 216 -4.806218 9 H s 14 -4.098052 1 C s 188 -3.984843 7 N s 43 -3.899682 2 O s 73 -3.747110 3 N px 159 -3.556403 6 N s Vector 58 Occ=0.000000D+00 E= 3.036551D-01 MO Center= -1.6D-01, -2.4D-01, -1.7D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.945630 7 N s 72 7.534917 3 N s 101 -6.266074 4 C s 190 5.749246 7 N py 159 -5.130259 6 N s 161 4.151820 6 N py 43 -3.738651 2 O s 97 -3.536897 4 C s 14 3.407913 1 C s 16 -3.007969 1 C py Vector 59 Occ=0.000000D+00 E= 3.225865D-01 MO Center= -3.6D-01, 1.6D+00, 4.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.018049 7 N s 159 5.590144 6 N s 104 3.314323 4 C pz 17 -2.723329 1 C pz 43 2.643798 2 O s 190 -2.600752 7 N py 133 -2.461786 5 O pz 16 2.126844 1 C py 206 -2.090772 8 H s 46 1.960385 2 O pz Vector 60 Occ=0.000000D+00 E= 3.343439D-01 MO Center= 1.3D-01, 3.4D-01, 5.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.319850 7 N s 72 -8.791810 3 N s 73 -7.936102 3 N px 14 -6.416588 1 C s 101 6.321150 4 C s 160 -4.728370 6 N px 216 -4.394490 9 H s 226 3.928201 10 H s 159 -3.760952 6 N s 217 -3.086679 9 H s Vector 61 Occ=0.000000D+00 E= 3.406417D-01 MO Center= -3.7D-02, 1.3D+00, -7.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 32.655731 6 N s 188 -28.465237 7 N s 14 13.631347 1 C s 101 -13.429706 4 C s 190 -8.806875 7 N py 161 -7.574596 6 N py 103 6.986163 4 C py 97 -5.332292 4 C s 102 -3.860117 4 C px 16 3.647312 1 C py Vector 62 Occ=0.000000D+00 E= 3.448956D-01 MO Center= -4.6D-02, 1.9D+00, -5.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -20.785324 4 C s 159 20.194521 6 N s 14 19.825970 1 C s 188 -16.907409 7 N s 16 10.151919 1 C py 103 10.101852 4 C py 160 -6.966746 6 N px 161 -5.518882 6 N py 73 -5.264579 3 N px 97 -5.105558 4 C s Vector 63 Occ=0.000000D+00 E= 3.566254D-01 MO Center= 2.0D-01, 3.2D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 22.561533 6 N s 188 -20.823788 7 N s 101 -20.103420 4 C s 14 16.627101 1 C s 16 14.269010 1 C py 190 -9.892675 7 N py 103 7.859032 4 C py 130 7.193133 5 O s 161 -7.167801 6 N py 72 -5.847866 3 N s Vector 64 Occ=0.000000D+00 E= 3.735160D-01 MO Center= -2.5D-01, -9.7D-01, 2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.987764 2 O s 188 -12.375142 7 N s 159 6.681549 6 N s 101 -6.455502 4 C s 160 -5.655236 6 N px 97 -5.262815 4 C s 16 4.440416 1 C py 74 3.689690 3 N py 161 -3.548448 6 N py 226 3.352167 10 H s Vector 65 Occ=0.000000D+00 E= 3.865235D-01 MO Center= -2.1D-01, -2.2D-02, -3.5D-03, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.810025 3 N s 160 7.584556 6 N px 159 -7.144164 6 N s 10 -7.062978 1 C s 73 6.223629 3 N px 101 -5.898141 4 C s 226 -4.603919 10 H s 16 3.695262 1 C py 184 3.680847 7 N s 217 3.048349 9 H s Vector 66 Occ=0.000000D+00 E= 4.008757D-01 MO Center= -5.2D-01, 1.3D+00, -9.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.327892 5 O s 74 -5.812096 3 N py 188 -5.818252 7 N s 97 -4.278278 4 C s 43 -4.253377 2 O s 132 -3.793128 5 O py 161 -3.544314 6 N py 72 2.162858 3 N s 15 2.060250 1 C px 45 -2.049453 2 O py Vector 67 Occ=0.000000D+00 E= 4.762071D-01 MO Center= -4.1D-01, -7.6D-02, -8.3D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 6.330380 9 H s 159 -5.733769 6 N s 73 5.212634 3 N px 101 5.050376 4 C s 12 -3.481809 1 C py 130 -3.431968 5 O s 43 -3.215362 2 O s 99 2.907345 4 C py 16 -2.839213 1 C py 69 2.720205 3 N px Vector 68 Occ=0.000000D+00 E= 5.007517D-01 MO Center= 6.6D-02, 3.5D-02, -7.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 14.298901 6 N s 188 -12.185615 7 N s 97 -8.116899 4 C s 10 7.436642 1 C s 101 -6.793682 4 C s 14 5.986587 1 C s 190 -5.040540 7 N py 161 -3.813730 6 N py 130 3.472490 5 O s 74 3.327840 3 N py Vector 69 Occ=0.000000D+00 E= 5.173543D-01 MO Center= -3.2D-01, -9.8D-01, 2.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.310231 6 N s 97 -8.058652 4 C s 188 -7.866124 7 N s 10 7.655345 1 C s 101 -3.748519 4 C s 130 3.566274 5 O s 190 -3.544541 7 N py 43 -3.512445 2 O s 206 -3.084713 8 H s 226 -3.096019 10 H s Vector 70 Occ=0.000000D+00 E= 5.410497D-01 MO Center= -8.4D-02, 7.0D-02, -3.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.977614 4 C s 159 -9.430756 6 N s 101 7.447983 4 C s 188 5.071852 7 N s 72 -4.747945 3 N s 10 4.262417 1 C s 16 -2.751397 1 C py 93 -2.682552 4 C s 190 2.604691 7 N py 99 -2.143148 4 C py Vector 71 Occ=0.000000D+00 E= 5.459298D-01 MO Center= -1.8D-01, -8.5D-01, 2.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 13.153135 1 C s 97 9.486828 4 C s 188 -6.295318 7 N s 14 5.366814 1 C s 73 -4.437604 3 N px 11 4.095161 1 C px 184 -3.986325 7 N s 6 -2.892709 1 C s 74 -2.728339 3 N py 216 -2.720688 9 H s Vector 72 Occ=0.000000D+00 E= 5.672163D-01 MO Center= -1.5D-01, -6.8D-01, 1.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 17.111549 1 C s 72 -8.746046 3 N s 14 7.002973 1 C s 97 5.899501 4 C s 188 -5.665192 7 N s 6 -4.784988 1 C s 68 -4.165605 3 N s 12 3.590984 1 C py 159 3.268363 6 N s 16 3.178233 1 C py Vector 73 Occ=0.000000D+00 E= 6.006290D-01 MO Center= 3.2D-01, -3.8D-01, 1.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.139914 3 N s 68 6.182683 3 N s 99 5.380005 4 C py 188 4.980309 7 N s 14 -4.289158 1 C s 10 -4.073633 1 C s 130 -3.704503 5 O s 155 3.705102 6 N s 43 -3.434794 2 O s 12 -3.335478 1 C py Vector 74 Occ=0.000000D+00 E= 6.135207D-01 MO Center= 1.4D-01, -2.9D-01, 1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.661662 4 C s 188 10.509410 7 N s 159 -9.368262 6 N s 101 7.465361 4 C s 14 -6.729431 1 C s 10 -5.896924 1 C s 160 4.401124 6 N px 72 4.031410 3 N s 190 3.854144 7 N py 16 -3.731863 1 C py Vector 75 Occ=0.000000D+00 E= 6.302708D-01 MO Center= -2.2D-01, -4.3D-01, -3.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.798889 4 C s 72 -8.700560 3 N s 68 -5.664873 3 N s 16 5.247940 1 C py 99 -5.011459 4 C py 159 -4.428275 6 N s 14 3.774125 1 C s 188 3.673140 7 N s 155 -3.233583 6 N s 12 3.154402 1 C py Vector 76 Occ=0.000000D+00 E= 6.484992D-01 MO Center= -1.7D-01, 7.0D-01, 2.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.930397 4 C s 10 -6.002388 1 C s 159 -5.952412 6 N s 188 5.461546 7 N s 99 -4.086069 4 C py 155 -3.479511 6 N s 43 3.078541 2 O s 101 2.579079 4 C s 160 2.591117 6 N px 100 2.305278 4 C pz Vector 77 Occ=0.000000D+00 E= 6.595061D-01 MO Center= -9.7D-02, 1.0D+00, -1.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.937066 6 N s 97 -6.826090 4 C s 216 6.507988 9 H s 102 -5.711305 4 C px 72 -5.413039 3 N s 73 5.252100 3 N px 161 5.212094 6 N py 226 -5.131088 10 H s 98 -4.969428 4 C px 74 -4.115112 3 N py Vector 78 Occ=0.000000D+00 E= 6.653163D-01 MO Center= 2.1D-01, -1.3D-01, -6.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.596627 4 C s 11 -4.742602 1 C px 72 -4.418100 3 N s 216 3.490865 9 H s 226 -2.965044 10 H s 184 2.871769 7 N s 43 -2.841251 2 O s 159 2.711099 6 N s 189 -2.660205 7 N px 39 -2.568461 2 O s Vector 79 Occ=0.000000D+00 E= 6.935398D-01 MO Center= -5.4D-01, -1.1D+00, 5.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.946554 3 N s 14 -6.376999 1 C s 10 -5.537884 1 C s 184 -4.231669 7 N s 159 3.645608 6 N s 68 -3.382847 3 N s 73 2.556004 3 N px 6 2.469582 1 C s 155 -2.411022 6 N s 99 2.104280 4 C py Vector 80 Occ=0.000000D+00 E= 7.187095D-01 MO Center= -2.7D-01, -1.2D-01, 4.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.521891 4 C s 72 -5.131570 3 N s 14 -4.752995 1 C s 12 4.143911 1 C py 97 3.539391 4 C s 159 2.995613 6 N s 155 2.871768 6 N s 73 -2.824847 3 N px 190 -2.540073 7 N py 216 -2.479419 9 H s Vector 81 Occ=0.000000D+00 E= 7.224671D-01 MO Center= -2.3D-02, 9.0D-01, -1.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.019797 4 C s 130 -5.254839 5 O s 43 -4.169247 2 O s 99 4.122424 4 C py 10 4.026642 1 C s 12 -3.759846 1 C py 101 3.574464 4 C s 16 -3.164338 1 C py 160 -3.116898 6 N px 226 2.991234 10 H s Vector 82 Occ=0.000000D+00 E= 7.300200D-01 MO Center= -2.9D-01, 7.4D-01, 1.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.912791 4 C s 72 -7.092595 3 N s 101 6.957627 4 C s 98 -4.497170 4 C px 155 4.472441 6 N s 10 3.463914 1 C s 130 -3.362642 5 O s 73 -3.268824 3 N px 14 -3.034678 1 C s 184 2.782066 7 N s Vector 83 Occ=0.000000D+00 E= 7.497314D-01 MO Center= 8.0D-02, -3.6D-02, -3.8D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.440854 1 C s 101 -5.780643 4 C s 68 -5.269293 3 N s 99 -4.382284 4 C py 72 -4.013307 3 N s 184 2.938391 7 N s 16 2.701950 1 C py 98 -2.627997 4 C px 159 2.585952 6 N s 130 2.534007 5 O s Vector 84 Occ=0.000000D+00 E= 7.651788D-01 MO Center= -3.8D-02, 3.3D-01, -2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.774786 4 C s 159 -5.164499 6 N s 99 4.597598 4 C py 155 4.085312 6 N s 14 -3.898394 1 C s 43 3.823533 2 O s 11 3.551111 1 C px 68 3.346790 3 N s 12 3.179442 1 C py 188 -2.779165 7 N s Vector 85 Occ=0.000000D+00 E= 7.826943D-01 MO Center= 7.5D-01, 1.8D-01, 1.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.682125 6 N s 155 -5.748484 6 N s 160 -4.557972 6 N px 72 -3.720167 3 N s 226 3.189091 10 H s 97 -2.785407 4 C s 73 -2.670852 3 N px 161 -2.399262 6 N py 101 -2.316937 4 C s 151 2.226805 6 N s Vector 86 Occ=0.000000D+00 E= 8.004171D-01 MO Center= -1.4D-01, -4.6D-01, 1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.330703 2 O s 68 -4.214438 3 N s 12 4.149829 1 C py 97 -2.585711 4 C s 184 -2.302931 7 N s 99 2.159238 4 C py 188 -2.025045 7 N s 161 -1.919109 6 N py 70 1.672532 3 N py 159 1.628117 6 N s Vector 87 Occ=0.000000D+00 E= 8.288703D-01 MO Center= 3.2D-01, -1.8D-01, -1.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.228447 7 N s 159 -13.957458 6 N s 97 9.445299 4 C s 101 7.410126 4 C s 14 -7.003947 1 C s 68 -6.292000 3 N s 161 4.324297 6 N py 160 4.095446 6 N px 43 -3.640857 2 O s 11 -2.897720 1 C px Vector 88 Occ=0.000000D+00 E= 8.305818D-01 MO Center= -1.6D-01, -2.0D-01, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.410399 3 N s 72 -7.922645 3 N s 97 -5.758981 4 C s 184 -5.489449 7 N s 10 -4.532915 1 C s 160 -3.914883 6 N px 226 3.581819 10 H s 64 -3.560908 3 N s 130 3.509919 5 O s 73 -3.275901 3 N px Vector 89 Occ=0.000000D+00 E= 8.465355D-01 MO Center= 5.1D-01, -1.8D-01, 1.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.469808 6 N s 10 12.342740 1 C s 188 -9.596519 7 N s 14 6.293544 1 C s 155 -5.697384 6 N s 73 -5.361545 3 N px 160 -4.498277 6 N px 101 -4.388459 4 C s 216 -4.372104 9 H s 97 3.358040 4 C s Vector 90 Occ=0.000000D+00 E= 8.483799D-01 MO Center= 1.6D-01, -2.4D-01, 2.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.207334 7 N s 184 -8.793027 7 N s 159 -6.438291 6 N s 72 -6.005002 3 N s 73 -5.350833 3 N px 97 5.347830 4 C s 10 4.858830 1 C s 155 -3.997493 6 N s 101 3.839248 4 C s 216 -3.632127 9 H s Vector 91 Occ=0.000000D+00 E= 8.586700D-01 MO Center= 5.4D-01, -6.9D-02, 1.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.217077 6 N s 188 -9.068646 7 N s 97 -4.776686 4 C s 101 -4.418192 4 C s 160 -4.198491 6 N px 14 3.916528 1 C s 72 -3.411849 3 N s 161 -3.225411 6 N py 155 -3.050005 6 N s 68 2.918572 3 N s Vector 92 Occ=0.000000D+00 E= 8.857388D-01 MO Center= 9.1D-02, -5.2D-01, 1.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -9.474878 6 N s 155 8.930049 6 N s 101 7.296886 4 C s 188 6.873008 7 N s 14 -5.806446 1 C s 16 -4.992887 1 C py 184 -4.790988 7 N s 97 -4.447938 4 C s 186 -4.156938 7 N py 190 4.063214 7 N py Vector 93 Occ=0.000000D+00 E= 9.361057D-01 MO Center= -3.2D-02, -1.9D-01, -9.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.550710 7 N s 155 -13.313518 6 N s 159 8.354352 6 N s 101 -8.038996 4 C s 10 -7.681905 1 C s 14 7.262148 1 C s 188 -7.190097 7 N s 98 5.078107 4 C px 11 -4.832260 1 C px 16 4.722988 1 C py Vector 94 Occ=0.000000D+00 E= 9.477496D-01 MO Center= -9.0D-02, -4.5D-01, 1.8D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.511316 7 N s 43 -2.510758 2 O s 39 2.146994 2 O s 160 1.878706 6 N px 205 -1.684035 8 H s 71 -1.539889 3 N pz 12 -1.526089 1 C py 11 -1.431069 1 C px 10 -1.400960 1 C s 73 1.397509 3 N px Vector 95 Occ=0.000000D+00 E= 9.641359D-01 MO Center= -1.9D-01, -1.1D+00, 7.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.316738 6 N s 184 -5.738781 7 N s 188 -5.611572 7 N s 43 4.893517 2 O s 12 4.516181 1 C py 68 -4.431508 3 N s 10 4.400632 1 C s 72 -4.193204 3 N s 101 -4.155837 4 C s 14 4.073408 1 C s Vector 96 Occ=0.000000D+00 E= 9.662712D-01 MO Center= 7.2D-01, 1.2D-01, 5.1D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -16.582482 7 N s 159 15.854892 6 N s 155 -8.795463 6 N s 184 7.605793 7 N s 99 -6.966825 4 C py 130 6.698733 5 O s 14 6.152057 1 C s 190 -5.807950 7 N py 101 -5.511292 4 C s 161 -5.419906 6 N py Vector 97 Occ=0.000000D+00 E= 9.926132D-01 MO Center= -1.8D-01, 2.9D-02, 2.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.637007 4 C s 10 6.686285 1 C s 68 -6.612911 3 N s 184 -6.134415 7 N s 99 -5.456251 4 C py 155 -5.034581 6 N s 69 -4.822926 3 N px 72 -3.225295 3 N s 11 3.201595 1 C px 12 3.050740 1 C py Vector 98 Occ=0.000000D+00 E= 1.039789D+00 MO Center= -4.8D-01, -2.8D-01, -4.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.679938 1 C s 97 7.106910 4 C s 155 -6.028612 6 N s 68 -5.517415 3 N s 69 -4.712240 3 N px 43 -4.448554 2 O s 72 -3.939608 3 N s 184 -3.888243 7 N s 101 3.863604 4 C s 99 -3.400023 4 C py Vector 99 Occ=0.000000D+00 E= 1.045254D+00 MO Center= -2.0D-01, -5.3D-02, 4.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.976231 2 O s 126 3.682398 5 O s 97 3.103765 4 C s 184 2.832680 7 N s 99 -2.746637 4 C py 43 -2.644986 2 O s 93 -2.347944 4 C s 205 -2.073567 8 H s 114 -2.061497 4 C dyy 11 -2.046152 1 C px Vector 100 Occ=0.000000D+00 E= 1.082176D+00 MO Center= -1.1D-02, 9.5D-01, 5.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.097171 4 C py 130 -5.673411 5 O s 69 4.503311 3 N px 68 4.226340 3 N s 128 2.771895 5 O py 126 -2.635555 5 O s 159 2.555765 6 N s 10 -2.450393 1 C s 103 2.390347 4 C py 160 -2.384182 6 N px Vector 101 Occ=0.000000D+00 E= 1.095534D+00 MO Center= -1.1D-01, -3.7D-01, -9.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.095778 7 N s 188 6.892747 7 N s 159 -6.408318 6 N s 156 5.911051 6 N px 68 -5.664856 3 N s 97 4.905496 4 C s 99 -4.348418 4 C py 11 -4.068833 1 C px 155 -3.820447 6 N s 185 -3.302442 7 N px Vector 102 Occ=0.000000D+00 E= 1.106182D+00 MO Center= -4.6D-01, -3.9D-01, -2.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.410655 2 O s 101 -5.488031 4 C s 188 -5.342506 7 N s 184 -5.030338 7 N s 16 4.818852 1 C py 69 -4.362566 3 N px 12 3.941214 1 C py 14 3.894456 1 C s 159 3.757454 6 N s 11 3.235056 1 C px Vector 103 Occ=0.000000D+00 E= 1.108136D+00 MO Center= -4.8D-01, -8.0D-01, -6.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -5.439621 4 C s 97 5.253579 4 C s 184 4.887544 7 N s 14 4.727634 1 C s 16 4.543784 1 C py 188 -3.876877 7 N s 10 -3.213125 1 C s 43 3.207637 2 O s 103 2.706193 4 C py 69 2.587109 3 N px Vector 104 Occ=0.000000D+00 E= 1.154449D+00 MO Center= -6.4D-01, -6.1D-01, -1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.350157 1 C s 184 -4.141221 7 N s 39 2.631129 2 O s 159 2.612053 6 N s 14 2.183646 1 C s 12 1.991195 1 C py 42 1.972005 2 O pz 72 -1.969514 3 N s 11 1.789323 1 C px 130 -1.529839 5 O s Vector 105 Occ=0.000000D+00 E= 1.177839D+00 MO Center= -4.0D-01, 4.0D-01, 1.7D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.907890 7 N s 39 -6.908378 2 O s 11 -4.926740 1 C px 12 -4.865303 1 C py 130 3.496728 5 O s 10 -3.391558 1 C s 126 -2.572412 5 O s 226 2.112688 10 H s 41 -1.887945 2 O py 69 1.843868 3 N px Vector 106 Occ=0.000000D+00 E= 1.196563D+00 MO Center= -6.6D-02, 3.8D-01, -3.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -8.425391 7 N s 10 7.772002 1 C s 97 -7.761301 4 C s 68 6.282345 3 N s 99 5.001207 4 C py 155 4.834157 6 N s 11 4.686019 1 C px 188 -3.151985 7 N s 126 -2.868968 5 O s 159 2.679024 6 N s Vector 107 Occ=0.000000D+00 E= 1.219014D+00 MO Center= -9.0D-02, 4.6D-01, 6.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.014329 1 C s 68 -3.942665 3 N s 97 3.713797 4 C s 157 -2.778612 6 N py 11 -1.928401 1 C px 41 -1.859185 2 O py 39 -1.741123 2 O s 74 1.608286 3 N py 102 1.607583 4 C px 98 1.531541 4 C px Vector 108 Occ=0.000000D+00 E= 1.226265D+00 MO Center= -3.4D-01, 1.6D+00, 1.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -6.530276 4 C s 68 6.200566 3 N s 184 -3.254821 7 N s 155 2.625402 6 N s 11 2.588699 1 C px 156 -2.438597 6 N px 12 -1.977049 1 C py 129 1.690490 5 O pz 126 1.676730 5 O s 14 -1.650744 1 C s Vector 109 Occ=0.000000D+00 E= 1.252087D+00 MO Center= -1.6D-01, 1.6D+00, -9.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.634684 4 C s 188 5.089888 7 N s 126 -4.276617 5 O s 101 3.530412 4 C s 10 -3.318655 1 C s 14 -3.243571 1 C s 157 -2.973455 6 N py 159 -2.885830 6 N s 127 -2.395084 5 O px 72 -2.334280 3 N s Vector 110 Occ=0.000000D+00 E= 1.267892D+00 MO Center= 4.0D-02, -1.9D-01, 9.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.936392 7 N s 68 5.401580 3 N s 97 -4.711435 4 C s 11 4.514055 1 C px 10 -4.187900 1 C s 155 3.800426 6 N s 72 2.505894 3 N s 41 2.061433 2 O py 156 -1.796447 6 N px 185 1.652006 7 N px Vector 111 Occ=0.000000D+00 E= 1.292521D+00 MO Center= -4.1D-01, 8.2D-03, -7.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.654587 2 O s 12 7.052397 1 C py 126 -6.566258 5 O s 11 6.222723 1 C px 159 -5.611702 6 N s 98 -5.170039 4 C px 155 4.798444 6 N s 70 -4.592757 3 N py 68 -4.442364 3 N s 184 -4.314656 7 N s Vector 112 Occ=0.000000D+00 E= 1.326637D+00 MO Center= 1.3D-01, -1.5D-02, 1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 13.886072 1 C s 159 11.450369 6 N s 97 -11.350559 4 C s 184 9.931515 7 N s 188 -9.638692 7 N s 157 6.620236 6 N py 155 -5.420917 6 N s 72 -4.632005 3 N s 68 -4.542504 3 N s 126 4.154357 5 O s Vector 113 Occ=0.000000D+00 E= 1.345944D+00 MO Center= -3.0D-01, -2.7D-01, -3.5D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 10.186178 1 C py 126 -7.059616 5 O s 39 6.625046 2 O s 184 -5.711820 7 N s 70 5.462492 3 N py 99 5.198367 4 C py 68 -4.852700 3 N s 97 -3.723782 4 C s 157 -3.542442 6 N py 69 -3.250053 3 N px Vector 114 Occ=0.000000D+00 E= 1.373864D+00 MO Center= -2.6D-01, -7.4D-01, 4.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.410321 4 C s 184 -4.146079 7 N s 39 2.940895 2 O s 157 -2.672592 6 N py 126 -2.362991 5 O s 159 -2.136894 6 N s 206 -1.916846 8 H s 11 1.377660 1 C px 160 1.351126 6 N px 86 1.226999 3 N dyz Vector 115 Occ=0.000000D+00 E= 1.381016D+00 MO Center= 1.3D-01, -5.9D-01, 8.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.926870 7 N s 10 -2.646112 1 C s 188 2.023132 7 N s 126 -2.003937 5 O s 206 1.983501 8 H s 99 1.782508 4 C py 97 1.734708 4 C s 226 -1.720354 10 H s 157 1.671634 6 N py 69 1.646850 3 N px Vector 116 Occ=0.000000D+00 E= 1.430429D+00 MO Center= 1.3D-01, 2.4D-01, -2.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.231275 1 C s 99 9.720971 4 C py 97 8.865852 4 C s 126 -8.200442 5 O s 68 6.428951 3 N s 130 -5.122587 5 O s 6 -5.078352 1 C s 155 4.799877 6 N s 184 -4.460085 7 N s 101 4.357341 4 C s Vector 117 Occ=0.000000D+00 E= 1.450917D+00 MO Center= -2.7D-01, 2.8D-01, -1.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.602041 1 C s 155 -5.492312 6 N s 216 -5.128762 9 H s 98 4.280360 4 C px 69 -3.906459 3 N px 73 -3.843520 3 N px 99 -3.853755 4 C py 226 3.468870 10 H s 126 3.346348 5 O s 159 -3.332107 6 N s Vector 118 Occ=0.000000D+00 E= 1.458921D+00 MO Center= -7.6D-01, 1.8D-01, -1.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 8.828804 4 C py 126 -8.405920 5 O s 156 -5.290862 6 N px 155 5.006162 6 N s 68 4.625600 3 N s 159 4.542504 6 N s 216 -4.154150 9 H s 39 -3.423814 2 O s 72 3.408748 3 N s 130 -3.038577 5 O s Vector 119 Occ=0.000000D+00 E= 1.485567D+00 MO Center= 1.0D-01, -1.7D-02, 2.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.443561 6 N s 126 5.882256 5 O s 99 -4.474259 4 C py 155 -4.230796 6 N s 10 -3.808165 1 C s 98 3.770350 4 C px 184 3.670907 7 N s 39 -3.384938 2 O s 97 3.173404 4 C s 188 2.997089 7 N s Vector 120 Occ=0.000000D+00 E= 1.518819D+00 MO Center= 2.1D-01, 6.8D-01, -1.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.770358 7 N s 97 4.428604 4 C s 126 4.053768 5 O s 157 4.048582 6 N py 155 -3.280014 6 N s 114 -2.826660 4 C dyy 12 -2.748722 1 C py 93 -2.752483 4 C s 186 2.744619 7 N py 70 -2.259483 3 N py Vector 121 Occ=0.000000D+00 E= 1.546375D+00 MO Center= -1.0D-01, 9.5D-01, -8.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.303324 4 C s 101 7.468644 4 C s 72 -6.598941 3 N s 93 -6.583506 4 C s 159 -6.297939 6 N s 126 5.969291 5 O s 111 -5.564960 4 C dxx 10 5.262517 1 C s 70 5.238052 3 N py 114 -4.850294 4 C dyy Vector 122 Occ=0.000000D+00 E= 1.569307D+00 MO Center= 4.1D-02, -3.0D-01, 1.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.370661 1 C s 72 -5.530799 3 N s 14 5.404495 1 C s 24 -4.618470 1 C dxx 6 -4.386301 1 C s 70 -4.306748 3 N py 98 -4.030261 4 C px 68 -3.714386 3 N s 97 3.360468 4 C s 27 -3.215631 1 C dyy Vector 123 Occ=0.000000D+00 E= 1.576157D+00 MO Center= -4.5D-02, 3.2D-02, -2.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.018624 4 C s 68 -11.038133 3 N s 99 -9.766840 4 C py 69 -9.009714 3 N px 156 7.207619 6 N px 155 -6.559497 6 N s 72 -6.134570 3 N s 10 5.888002 1 C s 12 5.108024 1 C py 215 -5.012477 9 H s Vector 124 Occ=0.000000D+00 E= 1.602382D+00 MO Center= -2.9D-01, 2.5D-01, -1.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.588502 6 N s 99 4.783939 4 C py 97 -4.462656 4 C s 126 -4.475559 5 O s 156 -4.315510 6 N px 159 3.645659 6 N s 188 -3.631853 7 N s 98 -3.379989 4 C px 11 2.604482 1 C px 70 -2.411215 3 N py Vector 125 Occ=0.000000D+00 E= 1.642073D+00 MO Center= 1.8D-01, -1.4D-01, -7.3D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.458293 6 N s 184 4.752724 7 N s 156 -3.274189 6 N px 101 2.961438 4 C s 14 -2.762531 1 C s 70 2.475444 3 N py 11 -2.239366 1 C px 68 -2.104989 3 N s 93 -2.061393 4 C s 126 2.012021 5 O s Vector 126 Occ=0.000000D+00 E= 1.660732D+00 MO Center= 8.5D-02, 1.2D-01, 7.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.818401 3 N s 39 3.592983 2 O s 69 3.324356 3 N px 11 3.119556 1 C px 184 -2.855523 7 N s 155 -2.717813 6 N s 10 -2.495914 1 C s 72 2.502732 3 N s 99 2.295413 4 C py 126 -2.136864 5 O s Vector 127 Occ=0.000000D+00 E= 1.721563D+00 MO Center= 5.0D-01, 1.3D-01, 3.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.784134 7 N s 10 -1.870553 1 C s 11 -1.577614 1 C px 202 -1.560255 7 N dyz 173 -1.499566 6 N dyz 126 1.489484 5 O s 188 1.351536 7 N s 39 -1.244644 2 O s 157 1.237672 6 N py 187 -1.233258 7 N pz Vector 128 Occ=0.000000D+00 E= 1.739274D+00 MO Center= -1.1D-01, 1.2D+00, -2.8D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.776413 3 N s 12 -6.295478 1 C py 69 5.634724 3 N px 10 -4.436951 1 C s 72 3.856118 3 N s 184 3.642970 7 N s 39 -3.612230 2 O s 156 -3.000553 6 N px 215 2.958999 9 H s 97 -2.616784 4 C s Vector 129 Occ=0.000000D+00 E= 1.815599D+00 MO Center= -6.0D-02, -2.2D-01, 1.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.877653 3 N s 97 -6.634857 4 C s 10 -4.392166 1 C s 184 3.140237 7 N s 69 2.855836 3 N px 157 2.762367 6 N py 70 -2.554471 3 N py 64 -2.125212 3 N s 98 -2.133881 4 C px 99 2.094321 4 C py Vector 130 Occ=0.000000D+00 E= 1.840255D+00 MO Center= -4.9D-01, -3.8D-01, -2.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.807872 4 C s 159 -3.678766 6 N s 155 -3.564975 6 N s 101 3.447708 4 C s 14 -2.446867 1 C s 83 2.319766 3 N dxy 98 2.247509 4 C px 70 2.044952 3 N py 188 1.816398 7 N s 114 -1.613178 4 C dyy Vector 131 Occ=0.000000D+00 E= 1.890746D+00 MO Center= 2.3D-01, -2.0D-01, 3.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.575907 7 N s 10 -9.987006 1 C s 11 -5.547072 1 C px 14 -5.003607 1 C s 68 4.814646 3 N s 69 4.795591 3 N px 185 -4.215798 7 N px 12 -4.006608 1 C py 97 -3.867743 4 C s 101 3.880933 4 C s Vector 132 Occ=0.000000D+00 E= 1.932777D+00 MO Center= 4.1D-01, -5.5D-01, 7.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.406835 7 N s 155 -8.870291 6 N s 186 6.265286 7 N py 10 -5.392551 1 C s 157 5.260847 6 N py 188 -4.897622 7 N s 159 4.498034 6 N s 12 -3.914177 1 C py 101 -3.878454 4 C s 14 3.707553 1 C s Vector 133 Occ=0.000000D+00 E= 1.962709D+00 MO Center= -4.9D-02, 4.8D-01, -7.9D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.393333 3 N s 155 5.089465 6 N s 184 2.702535 7 N s 12 -2.396765 1 C py 97 -2.176149 4 C s 87 -1.932810 3 N dzz 159 -1.789588 6 N s 64 -1.509819 3 N s 114 -1.469476 4 C dyy 27 -1.431744 1 C dyy Vector 134 Occ=0.000000D+00 E= 1.977236D+00 MO Center= -2.2D-01, 4.2D-01, -5.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.595157 3 N s 155 7.676528 6 N s 97 -2.383009 4 C s 99 2.326498 4 C py 215 -2.267909 9 H s 39 2.187845 2 O s 87 -2.129989 3 N dzz 184 -2.046061 7 N s 27 -1.789621 1 C dyy 156 -1.793825 6 N px Vector 135 Occ=0.000000D+00 E= 2.019477D+00 MO Center= 2.6D-01, -2.5D-01, 4.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.585725 7 N s 11 -6.349692 1 C px 155 -5.815916 6 N s 185 -5.400147 7 N px 188 3.631434 7 N s 10 -3.439501 1 C s 98 3.294364 4 C px 159 -3.016076 6 N s 156 2.746013 6 N px 112 -2.162373 4 C dxy Vector 136 Occ=0.000000D+00 E= 2.035535D+00 MO Center= 2.3D-01, 2.2D-01, 1.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.634329 6 N s 159 -11.503133 6 N s 68 -9.232789 3 N s 188 6.061683 7 N s 72 5.337217 3 N s 101 4.863861 4 C s 184 -4.504156 7 N s 14 -4.101508 1 C s 160 3.935454 6 N px 225 -3.858352 10 H s Vector 137 Occ=0.000000D+00 E= 2.057227D+00 MO Center= -2.8D-01, -1.0D+00, -4.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.345991 6 N s 184 -4.422634 7 N s 155 -4.132178 6 N s 188 -3.350971 7 N s 28 -2.262738 1 C dyz 225 2.120997 10 H s 10 2.058947 1 C s 185 1.840255 7 N px 69 -1.782775 3 N px 161 -1.759386 6 N py Vector 138 Occ=0.000000D+00 E= 2.126984D+00 MO Center= 1.4D-02, -2.1D-01, 2.7D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.265687 7 N s 215 5.019452 9 H s 39 -4.104362 2 O s 72 3.823281 3 N s 225 3.517705 10 H s 82 -3.354118 3 N dxx 10 -3.222819 1 C s 114 2.960899 4 C dyy 99 2.874110 4 C py 205 2.732561 8 H s Vector 139 Occ=0.000000D+00 E= 2.135635D+00 MO Center= 2.5D-01, 2.3D-01, -5.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 5.097265 4 C dyy 159 4.761663 6 N s 188 -4.004145 7 N s 12 -3.286852 1 C py 225 3.285340 10 H s 215 3.100858 9 H s 126 -2.964317 5 O s 186 2.912748 7 N py 43 -2.406044 2 O s 172 -2.210861 6 N dyy Vector 140 Occ=0.000000D+00 E= 2.172641D+00 MO Center= -5.6D-01, -1.1D+00, -1.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.872961 2 O s 205 -5.237050 8 H s 68 3.759076 3 N s 40 3.022544 2 O px 27 -2.560824 1 C dyy 42 2.109040 2 O pz 157 -1.694764 6 N py 184 1.699851 7 N s 25 -1.642945 1 C dxy 55 1.633563 2 O dxz Vector 141 Occ=0.000000D+00 E= 2.213508D+00 MO Center= 4.1D-01, -7.7D-01, 4.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.462623 7 N s 188 -10.738265 7 N s 155 -6.251663 6 N s 159 6.215427 6 N s 68 -4.914919 3 N s 25 4.018025 1 C dxy 14 3.647107 1 C s 180 -3.504486 7 N s 198 -3.296835 7 N dxx 101 -3.090534 4 C s Vector 142 Occ=0.000000D+00 E= 2.228046D+00 MO Center= 4.7D-02, 9.1D-01, 1.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.470079 7 N s 188 -4.347788 7 N s 14 2.746361 1 C s 115 -2.361872 4 C dyz 101 -1.961897 4 C s 144 -1.740732 5 O dyz 39 1.723608 2 O s 159 1.698031 6 N s 203 -1.685387 7 N dzz 180 -1.653325 7 N s Vector 143 Occ=0.000000D+00 E= 2.256940D+00 MO Center= -2.4D-02, 4.4D-02, 7.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.072343 7 N s 155 -3.708086 6 N s 215 3.479074 9 H s 12 -3.412881 1 C py 43 -3.219402 2 O s 225 2.842335 10 H s 205 -2.827713 8 H s 41 -2.557645 2 O py 11 -2.469752 1 C px 114 2.423332 4 C dyy Vector 144 Occ=0.000000D+00 E= 2.346381D+00 MO Center= -2.0D-01, -5.2D-01, 1.6D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.382849 6 N s 159 -4.773427 6 N s 205 -4.087285 8 H s 39 3.367422 2 O s 188 3.060761 7 N s 215 3.049401 9 H s 25 2.777419 1 C dxy 70 -2.483627 3 N py 69 2.246774 3 N px 27 2.136043 1 C dyy Vector 145 Occ=0.000000D+00 E= 2.395956D+00 MO Center= 1.9D-02, 3.4D-01, 1.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.762173 6 N s 215 5.098421 9 H s 225 -4.521025 10 H s 188 -3.951426 7 N s 82 -3.855448 3 N dxx 72 -3.746440 3 N s 39 -3.726928 2 O s 112 3.683809 4 C dxy 169 3.414166 6 N dxx 155 -3.109384 6 N s Vector 146 Occ=0.000000D+00 E= 2.530636D+00 MO Center= -1.7D-01, -9.7D-01, 5.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.081066 2 O s 225 -4.153726 10 H s 12 4.024365 1 C py 41 3.217001 2 O py 156 2.838203 6 N px 157 2.740453 6 N py 11 2.437834 1 C px 6 -2.319605 1 C s 27 -2.248123 1 C dyy 215 2.220661 9 H s Vector 147 Occ=0.000000D+00 E= 2.609396D+00 MO Center= -4.7D-01, -1.2D+00, 5.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.596747 2 O s 25 -3.991753 1 C dxy 12 3.266018 1 C py 205 -2.547924 8 H s 24 -2.453944 1 C dxx 14 2.371806 1 C s 41 2.359790 2 O py 6 -2.133580 1 C s 101 -2.022825 4 C s 68 -1.855301 3 N s Vector 148 Occ=0.000000D+00 E= 2.670680D+00 MO Center= 2.8D-02, 1.3D+00, -3.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.000301 4 C dxy 159 -3.178139 6 N s 25 2.819999 1 C dxy 188 2.524364 7 N s 155 2.377752 6 N s 14 -2.282782 1 C s 101 2.236470 4 C s 172 -1.947816 6 N dyy 126 1.807330 5 O s 141 1.701237 5 O dxy Vector 149 Occ=0.000000D+00 E= 2.708458D+00 MO Center= -2.9D-01, 1.9D+00, -7.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.636572 5 O s 99 -6.832893 4 C py 128 -6.131729 5 O py 39 -5.626126 2 O s 184 4.975654 7 N s 12 -4.814734 1 C py 93 -4.435942 4 C s 114 -3.960105 4 C dyy 155 -3.871858 6 N s 97 -3.729137 4 C s Vector 150 Occ=0.000000D+00 E= 2.770367D+00 MO Center= -6.1D-01, -2.0D+00, 1.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.400078 4 C s 10 3.038444 1 C s 39 2.747225 2 O s 68 -2.612437 3 N s 43 -2.539321 2 O s 16 -2.498361 1 C py 14 -2.279301 1 C s 188 2.182511 7 N s 97 1.479121 4 C s 54 -1.433461 2 O dxy Vector 151 Occ=0.000000D+00 E= 2.894210D+00 MO Center= -2.0D-01, -2.4D-01, -1.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.519290 1 C pz 39 -1.076427 2 O s 5 -1.064519 1 C pz 96 1.051546 4 C pz 97 -0.981636 4 C s 160 -0.938977 6 N px 69 0.827105 3 N px 99 0.806039 4 C py 126 -0.769184 5 O s 215 0.765620 9 H s Vector 152 Occ=0.000000D+00 E= 2.928489D+00 MO Center= -2.2D-01, 4.0D-01, -5.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.251916 4 C s 96 -1.547534 4 C pz 14 -1.434789 1 C s 16 -1.399343 1 C py 68 -1.215300 3 N s 159 -1.178102 6 N s 9 1.116912 1 C pz 92 1.044362 4 C pz 188 1.033271 7 N s 97 0.849750 4 C s Vector 153 Occ=0.000000D+00 E= 3.075720D+00 MO Center= 1.8D-01, 5.4D-01, 3.9D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.853422 7 N s 225 -4.726291 10 H s 215 4.673367 9 H s 69 4.626254 3 N px 159 -4.013574 6 N s 156 3.988486 6 N px 188 2.718007 7 N s 11 -2.386511 1 C px 112 -1.772273 4 C dxy 70 1.716201 3 N py Vector 154 Occ=0.000000D+00 E= 3.197190D+00 MO Center= -4.9D-01, 1.1D+00, -8.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.327871 5 O s 39 4.340224 2 O s 43 -2.902311 2 O s 143 -2.350223 5 O dyy 99 -2.270288 4 C py 130 -2.237788 5 O s 140 -2.247752 5 O dxx 145 -2.225899 5 O dzz 155 -1.900106 6 N s 184 -1.624247 7 N s Vector 155 Occ=0.000000D+00 E= 3.215373D+00 MO Center= -3.6D-01, 4.0D-01, -4.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.980779 2 O s 72 3.452641 3 N s 114 -3.462142 4 C dyy 69 3.328132 3 N px 184 -3.021632 7 N s 99 2.717830 4 C py 126 -2.552271 5 O s 215 2.393093 9 H s 43 -2.117585 2 O s 155 2.094479 6 N s Vector 156 Occ=0.000000D+00 E= 3.233475D+00 MO Center= -6.6D-01, -8.0D-01, -6.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.257603 2 O s 126 -6.478276 5 O s 12 3.267823 1 C py 184 -2.392379 7 N s 43 -2.377237 2 O s 188 2.310561 7 N s 159 -2.283018 6 N s 58 -2.231688 2 O dzz 53 -2.189498 2 O dxx 101 2.119866 4 C s Vector 157 Occ=0.000000D+00 E= 3.278182D+00 MO Center= -1.1D-01, 1.3D-01, -1.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.138557 7 N s 126 2.306307 5 O s 10 -1.593076 1 C s 99 -1.396519 4 C py 20 -1.247168 1 C dxz 107 1.213627 4 C dxz 155 -1.136288 6 N s 157 1.067141 6 N py 12 -1.020674 1 C py 205 -0.956223 8 H s Vector 158 Occ=0.000000D+00 E= 3.308390D+00 MO Center= -1.6D-01, 4.8D-01, -5.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.496012 5 O s 184 2.408105 7 N s 99 -1.624644 4 C py 72 -1.510077 3 N s 156 1.364574 6 N px 155 -1.302770 6 N s 225 -1.252265 10 H s 107 -1.239476 4 C dxz 11 -1.138069 1 C px 39 -1.075616 2 O s Vector 159 Occ=0.000000D+00 E= 3.377421D+00 MO Center= -2.8D-01, 5.3D-02, -4.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.215310 1 C s 97 -2.831260 4 C s 157 1.825783 6 N py 72 -1.767777 3 N s 12 1.637483 1 C py 225 -1.578285 10 H s 126 1.501710 5 O s 39 -1.328055 2 O s 69 -1.274553 3 N px 68 -1.178164 3 N s Vector 160 Occ=0.000000D+00 E= 3.397916D+00 MO Center= -2.9D-01, -7.5D-02, -4.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.413856 7 N s 68 5.146636 3 N s 155 5.024395 6 N s 99 4.938595 4 C py 97 -4.654408 4 C s 11 3.000864 1 C px 126 -2.724857 5 O s 69 2.437381 3 N px 156 -2.084593 6 N px 39 1.973570 2 O s Vector 161 Occ=0.000000D+00 E= 3.423218D+00 MO Center= -1.7D-01, 1.7D-01, -1.8D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.737133 1 C s 68 -2.690953 3 N s 97 2.644324 4 C s 155 -2.010336 6 N s 39 1.635877 2 O s 25 -1.501706 1 C dxy 12 1.447187 1 C py 72 -1.152171 3 N s 69 -1.025420 3 N px 109 -1.024724 4 C dyz Vector 162 Occ=0.000000D+00 E= 3.432238D+00 MO Center= -1.6D-01, -1.0D-02, -1.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.461624 7 N s 10 -3.064246 1 C s 126 2.982954 5 O s 97 -2.485923 4 C s 39 -2.141815 2 O s 68 2.028278 3 N s 155 -1.838617 6 N s 159 1.707141 6 N s 114 -1.650231 4 C dyy 12 -1.455594 1 C py Vector 163 Occ=0.000000D+00 E= 3.470538D+00 MO Center= -1.7D-01, 3.4D-01, -5.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.246050 6 N s 126 -2.168962 5 O s 184 -1.995523 7 N s 98 -1.863594 4 C px 156 -1.854461 6 N px 112 1.726954 4 C dxy 97 -1.717840 4 C s 99 1.629498 4 C py 28 1.143041 1 C dyz 114 1.146833 4 C dyy Vector 164 Occ=0.000000D+00 E= 3.528569D+00 MO Center= -2.0D-01, 4.7D-01, -5.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.202811 3 N s 112 -2.793733 4 C dxy 69 2.762156 3 N px 97 -2.769490 4 C s 99 2.477432 4 C py 98 2.050114 4 C px 94 1.991605 4 C px 72 1.911905 3 N s 27 -1.599612 1 C dyy 70 1.572558 3 N py Vector 165 Occ=0.000000D+00 E= 3.571139D+00 MO Center= 3.2D-02, -2.3D-02, 9.9D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.186287 1 C s 72 -3.449531 3 N s 69 -3.074147 3 N px 68 -2.885713 3 N s 155 -2.794137 6 N s 215 -2.507236 9 H s 159 2.485572 6 N s 70 2.190691 3 N py 126 2.096046 5 O s 225 1.826925 10 H s Vector 166 Occ=0.000000D+00 E= 3.590031D+00 MO Center= -2.3D-01, 1.2D-01, -1.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.298314 4 C s 155 -3.201703 6 N s 10 -2.853544 1 C s 99 -2.662062 4 C py 70 -2.488592 3 N py 39 -2.436615 2 O s 72 -2.413399 3 N s 215 -2.314410 9 H s 188 2.043260 7 N s 126 1.935413 5 O s Vector 167 Occ=0.000000D+00 E= 3.653620D+00 MO Center= 1.4D-01, -2.4D-01, 3.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.139435 2 O s 184 -3.974643 7 N s 155 2.572746 6 N s 11 2.110630 1 C px 185 1.960459 7 N px 7 1.910785 1 C px 25 -1.687505 1 C dxy 126 -1.675263 5 O s 10 -1.556079 1 C s 41 1.528339 2 O py Vector 168 Occ=0.000000D+00 E= 3.685883D+00 MO Center= -2.1D-01, -3.1D-02, -2.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.249357 1 C s 126 -4.155135 5 O s 184 -4.139713 7 N s 188 -3.573731 7 N s 159 3.455109 6 N s 215 -2.661912 9 H s 155 2.262663 6 N s 95 2.113661 4 C py 12 2.052927 1 C py 14 2.031724 1 C s Vector 169 Occ=0.000000D+00 E= 3.701463D+00 MO Center= 8.6D-02, -2.7D-02, -2.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.709564 7 N s 39 3.590622 2 O s 155 2.390378 6 N s 8 1.729603 1 C py 11 1.648488 1 C px 25 -1.619904 1 C dxy 97 -1.617866 4 C s 156 -1.614935 6 N px 185 1.571862 7 N px 159 1.383412 6 N s Vector 170 Occ=0.000000D+00 E= 3.778458D+00 MO Center= -3.4D-01, 2.6D-01, -6.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.436133 3 N s 126 -2.145880 5 O s 99 2.117446 4 C py 97 -1.985810 4 C s 10 -1.828990 1 C s 69 1.694998 3 N px 155 1.391948 6 N s 72 1.149486 3 N s 12 -1.083646 1 C py 95 1.079753 4 C py Vector 171 Occ=0.000000D+00 E= 3.793516D+00 MO Center= -4.2D-01, -2.1D+00, 3.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.026717 6 N s 10 2.426962 1 C s 188 -2.352697 7 N s 12 2.034931 1 C py 39 1.677821 2 O s 190 -1.485826 7 N py 25 -1.408689 1 C dxy 68 -1.312338 3 N s 16 1.304537 1 C py 184 -1.245331 7 N s Vector 172 Occ=0.000000D+00 E= 3.837926D+00 MO Center= -8.9D-02, 4.0D-02, -1.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.342856 3 N s 97 -4.846478 4 C s 99 4.522167 4 C py 155 4.160023 6 N s 69 4.078330 3 N px 126 -3.694400 5 O s 10 -3.431223 1 C s 72 3.315831 3 N s 156 -2.225470 6 N px 12 -1.990055 1 C py Vector 173 Occ=0.000000D+00 E= 3.911395D+00 MO Center= 4.5D-01, 4.4D-01, 2.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.632455 7 N s 97 2.837623 4 C s 188 2.326643 7 N s 39 -2.301103 2 O s 10 -2.105849 1 C s 12 -1.856479 1 C py 111 -1.794657 4 C dxx 226 -1.744647 10 H s 93 -1.631020 4 C s 112 -1.549783 4 C dxy Vector 174 Occ=0.000000D+00 E= 3.970660D+00 MO Center= 1.0D+00, -7.4D-02, 1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.797629 4 C s 184 1.750056 7 N s 99 -1.340818 4 C py 155 -1.265520 6 N s 68 -1.243486 3 N s 156 1.230702 6 N px 159 -1.233180 6 N s 126 1.191536 5 O s 157 1.139573 6 N py 183 -1.137842 7 N pz Vector 175 Occ=0.000000D+00 E= 4.011083D+00 MO Center= -5.1D-01, -1.8D+00, 2.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.455169 3 N s 184 -2.772035 7 N s 155 2.266676 6 N s 12 -1.792223 1 C py 99 1.739414 4 C py 11 1.695157 1 C px 69 1.305879 3 N px 188 -1.096645 7 N s 70 -1.052680 3 N py 97 -1.053249 4 C s Vector 176 Occ=0.000000D+00 E= 4.057061D+00 MO Center= -4.4D-01, 6.3D-02, -7.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.403958 3 N s 39 -1.688251 2 O s 216 1.565869 9 H s 25 1.398002 1 C dxy 73 1.353971 3 N px 70 -1.345448 3 N py 12 -1.298076 1 C py 226 -1.224940 10 H s 69 1.095025 3 N px 160 0.978579 6 N px Vector 177 Occ=0.000000D+00 E= 4.066683D+00 MO Center= -4.5D-01, -3.3D-01, 2.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.899104 1 C dxy 10 1.211618 1 C s 216 1.023213 9 H s 67 -0.835241 3 N pz 71 0.834858 3 N pz 215 -0.774687 9 H s 226 -0.721239 10 H s 82 0.698076 3 N dxx 73 0.690626 3 N px 39 -0.681964 2 O s Vector 178 Occ=0.000000D+00 E= 4.098871D+00 MO Center= 6.8D-01, 6.0D-02, 7.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.400186 3 N s 155 2.212987 6 N s 99 1.925436 4 C py 156 -1.737597 6 N px 126 -1.724848 5 O s 12 -1.483025 1 C py 98 -1.469271 4 C px 97 -1.366193 4 C s 158 -1.206899 6 N pz 159 1.104010 6 N s Vector 179 Occ=0.000000D+00 E= 4.122317D+00 MO Center= 5.4D-01, 4.3D-01, 1.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 2.533130 6 N py 98 -2.081286 4 C px 25 2.061777 1 C dxy 70 -2.026946 3 N py 39 -2.016769 2 O s 184 1.965777 7 N s 12 -1.856788 1 C py 159 1.788723 6 N s 186 1.402638 7 N py 68 1.202997 3 N s Vector 180 Occ=0.000000D+00 E= 4.188114D+00 MO Center= -4.5D-01, -9.8D-01, 1.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.686160 7 N s 72 -2.211233 3 N s 25 -1.952453 1 C dxy 159 -1.805418 6 N s 126 1.755766 5 O s 97 1.709831 4 C s 99 -1.495882 4 C py 27 -1.447962 1 C dyy 111 -1.397204 4 C dxx 93 -1.339943 4 C s Vector 181 Occ=0.000000D+00 E= 4.214430D+00 MO Center= 3.9D-01, -3.0D-01, 1.0D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.824592 6 N s 68 4.718484 3 N s 99 3.183736 4 C py 69 2.862522 3 N px 156 -2.471835 6 N px 114 -2.428798 4 C dyy 95 1.866789 4 C py 93 -1.647863 4 C s 97 -1.564417 4 C s 226 1.446258 10 H s Vector 182 Occ=0.000000D+00 E= 4.271062D+00 MO Center= -9.0D-01, -4.3D-01, -4.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 2.726794 3 N py 10 2.158480 1 C s 11 -1.999200 1 C px 39 -1.898903 2 O s 83 1.469110 3 N dxy 157 -1.391642 6 N py 98 1.262135 4 C px 72 -1.157850 3 N s 74 1.161742 3 N py 14 1.072956 1 C s Vector 183 Occ=0.000000D+00 E= 4.323150D+00 MO Center= 4.2D-01, 5.6D-01, 4.4D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.673018 4 C s 68 -5.035125 3 N s 69 -3.753313 3 N px 156 3.057951 6 N px 99 -2.761098 4 C py 155 -2.744616 6 N s 114 2.646251 4 C dyy 10 2.262496 1 C s 12 1.789943 1 C py 216 -1.663304 9 H s Vector 184 Occ=0.000000D+00 E= 4.869111D+00 MO Center= 1.1D-01, -8.9D-02, 1.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.319825 3 N dyz 196 0.917824 7 N dyz 86 -0.879702 3 N dyz 167 0.872962 6 N dyz 173 -0.767987 6 N dyz 202 -0.768356 7 N dyz 194 0.731571 7 N dxz 200 -0.510640 7 N dxz 6 0.367474 1 C s 184 -0.356759 7 N s Vector 185 Occ=0.000000D+00 E= 4.903317D+00 MO Center= 8.0D-01, -2.5D-01, 1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.013695 7 N s 6 -2.580646 1 C s 24 -2.055105 1 C dxx 27 -1.686167 1 C dyy 181 -1.559815 7 N px 185 -1.561906 7 N px 7 -1.423862 1 C px 198 1.335288 7 N dxx 11 -1.204832 1 C px 10 1.124999 1 C s Vector 186 Occ=0.000000D+00 E= 4.910183D+00 MO Center= 9.1D-01, -1.8D-01, 8.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.186799 7 N s 6 2.166753 1 C s 24 1.690967 1 C dxx 185 1.437873 7 N px 27 1.403498 1 C dyy 181 1.280925 7 N px 198 -1.174180 7 N dxx 7 1.105857 1 C px 68 1.100080 3 N s 10 -1.053779 1 C s Vector 187 Occ=0.000000D+00 E= 4.952519D+00 MO Center= 6.6D-01, -6.4D-01, 8.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.627125 7 N dyz 202 -1.243861 7 N dyz 194 -0.831374 7 N dxz 80 -0.691750 3 N dyz 200 0.612367 7 N dxz 86 0.608441 3 N dyz 28 0.568850 1 C dyz 187 -0.471025 7 N pz 158 0.458655 6 N pz 173 -0.371118 6 N dyz Vector 188 Occ=0.000000D+00 E= 4.972658D+00 MO Center= -3.0D-02, -6.9D-02, -2.9D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.777461 1 C s 184 -3.188769 7 N s 97 -2.869889 4 C s 155 2.424355 6 N s 93 1.669104 4 C s 66 -1.430921 3 N py 95 -1.334436 4 C py 186 -1.273842 7 N py 83 -1.195517 3 N dxy 157 -1.143529 6 N py Vector 189 Occ=0.000000D+00 E= 5.001187D+00 MO Center= 3.7D-01, 3.6D-01, 2.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 1.323393 6 N dyz 155 -1.124666 6 N s 184 1.124612 7 N s 173 -1.068425 6 N dyz 97 1.061756 4 C s 80 -0.956617 3 N dyz 68 -0.882300 3 N s 86 0.885996 3 N dyz 159 0.878188 6 N s 165 0.709417 6 N dxz Vector 190 Occ=0.000000D+00 E= 5.036194D+00 MO Center= -6.8D-01, 3.9D-02, -8.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.546217 3 N dxz 84 -1.425545 3 N dxz 188 0.960827 7 N s 159 -0.816669 6 N s 28 0.693954 1 C dyz 68 0.670053 3 N s 80 -0.671231 3 N dyz 86 0.625972 3 N dyz 39 -0.613411 2 O s 155 0.596800 6 N s Vector 191 Occ=0.000000D+00 E= 5.078927D+00 MO Center= 5.4D-01, 9.8D-02, 5.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.199050 6 N dxz 68 1.135337 3 N s 171 -1.129046 6 N dxz 200 1.042863 7 N dxz 194 -1.029868 7 N dxz 157 0.927021 6 N py 188 -0.925171 7 N s 159 0.901680 6 N s 97 -0.805777 4 C s 26 0.746405 1 C dxz Vector 192 Occ=0.000000D+00 E= 5.095192D+00 MO Center= 2.1D-01, 3.5D-01, 1.6D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.585611 7 N s 68 3.460656 3 N s 97 -2.250034 4 C s 157 2.094453 6 N py 188 -2.084920 7 N s 10 -1.970677 1 C s 159 1.881522 6 N s 186 1.724013 7 N py 126 1.383094 5 O s 155 -1.365392 6 N s Vector 193 Occ=0.000000D+00 E= 5.119059D+00 MO Center= -2.2D-01, -6.0D-01, 1.5D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.985827 3 N s 10 -2.290873 1 C s 155 2.132949 6 N s 97 -2.107468 4 C s 184 1.943211 7 N s 215 -1.169366 9 H s 188 0.982625 7 N s 159 -0.952086 6 N s 185 -0.947890 7 N px 65 -0.937513 3 N px Vector 194 Occ=0.000000D+00 E= 5.125761D+00 MO Center= -4.7D-01, -5.7D-01, -4.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.269882 3 N s 184 -2.135394 7 N s 10 1.354532 1 C s 215 1.321087 9 H s 69 1.146515 3 N px 11 1.046489 1 C px 65 1.035992 3 N px 12 -1.009250 1 C py 170 -0.973730 6 N dxy 82 -0.967018 3 N dxx Vector 195 Occ=0.000000D+00 E= 5.146924D+00 MO Center= 5.9D-01, 4.2D-01, 5.9D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.400980 3 N s 155 -2.506014 6 N s 170 2.076046 6 N dxy 157 -1.846799 6 N py 98 1.726380 4 C px 126 -1.494522 5 O s 14 1.407270 1 C s 101 -1.368296 4 C s 156 1.270165 6 N px 93 1.211289 4 C s Vector 196 Occ=0.000000D+00 E= 5.206177D+00 MO Center= -2.9D-01, 2.1D+00, -8.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.455452 5 O pz 121 -1.177679 5 O pz 68 -1.040441 3 N s 129 -0.858491 5 O pz 97 0.761127 4 C s 184 -0.656521 7 N s 171 0.506588 6 N dxz 133 0.500985 5 O pz 104 -0.469655 4 C pz 165 -0.410227 6 N dxz Vector 197 Occ=0.000000D+00 E= 5.243882D+00 MO Center= 1.4D-02, 3.4D-02, -7.4D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.987794 7 N s 83 -2.230994 3 N dxy 170 -1.947220 6 N dxy 126 1.926773 5 O s 12 -1.916144 1 C py 99 -1.824531 4 C py 199 -1.693700 7 N dxy 155 -1.574092 6 N s 185 -1.550989 7 N px 11 -1.407714 1 C px Vector 198 Occ=0.000000D+00 E= 5.276535D+00 MO Center= 7.3D-01, -1.6D-01, 8.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.336122 6 N s 184 -5.669282 7 N s 186 -2.617874 7 N py 159 -2.521770 6 N s 39 1.980645 2 O s 12 1.904353 1 C py 188 1.735694 7 N s 199 1.491306 7 N dxy 99 1.360292 4 C py 190 1.319358 7 N py Vector 199 Occ=0.000000D+00 E= 5.315140D+00 MO Center= -4.7D-01, -2.8D-01, -4.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.109148 7 N s 159 3.051004 6 N s 101 -2.757620 4 C s 68 -2.553212 3 N s 83 -2.533720 3 N dxy 14 2.174050 1 C s 97 -2.173288 4 C s 93 1.958782 4 C s 11 1.721345 1 C px 185 1.521204 7 N px Vector 200 Occ=0.000000D+00 E= 5.331244D+00 MO Center= 5.4D-01, 2.1D-01, 5.8D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.244963 7 N s 155 -2.058012 6 N s 99 -1.985419 4 C py 126 1.507561 5 O s 156 1.216922 6 N px 85 1.026623 3 N dyy 157 1.018679 6 N py 130 1.013481 5 O s 172 1.014680 6 N dyy 186 0.982415 7 N py Vector 201 Occ=0.000000D+00 E= 5.392272D+00 MO Center= -2.8D-01, 1.1D+00, -7.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.324974 1 C s 188 -2.170817 7 N s 159 1.607422 6 N s 14 1.488876 1 C s 11 1.240332 1 C px 184 -1.227270 7 N s 216 -1.194311 9 H s 6 -1.161607 1 C s 70 -1.147375 3 N py 98 -1.139148 4 C px Vector 202 Occ=0.000000D+00 E= 5.593581D+00 MO Center= 8.2D-01, -3.8D-01, 1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.252619 7 N s 155 -3.613265 6 N s 159 3.044678 6 N s 188 -2.742587 7 N s 25 2.711605 1 C dxy 101 -1.910669 4 C s 180 -1.855568 7 N s 97 -1.839637 4 C s 225 1.686655 10 H s 199 1.515691 7 N dxy Vector 203 Occ=0.000000D+00 E= 5.743228D+00 MO Center= -5.2D-02, 1.4D-01, -1.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.591445 7 N s 215 2.327172 9 H s 159 -2.261064 6 N s 72 2.241634 3 N s 112 -2.129587 4 C dxy 65 1.706418 3 N px 152 1.572632 6 N px 225 -1.557701 10 H s 10 -1.428595 1 C s 69 1.382316 3 N px Vector 204 Occ=0.000000D+00 E= 5.788180D+00 MO Center= 1.1D-01, -5.4D-02, 2.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.082164 4 C dxy 184 -1.972222 7 N s 159 1.669335 6 N s 83 -1.493372 3 N dxy 170 -1.497083 6 N dxy 98 -1.372921 4 C px 94 -1.365180 4 C px 25 1.344261 1 C dxy 66 -1.211544 3 N py 153 1.144063 6 N py Vector 205 Occ=0.000000D+00 E= 5.796826D+00 MO Center= -3.6D-02, -5.1D-01, 3.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.956889 4 C s 12 1.796151 1 C py 184 -1.545465 7 N s 68 -1.363327 3 N s 69 -1.342067 3 N px 114 -1.282697 4 C dyy 10 1.264450 1 C s 112 1.173832 4 C dxy 215 -1.149745 9 H s 82 1.081739 3 N dxx Vector 206 Occ=0.000000D+00 E= 5.962151D+00 MO Center= -1.8D-01, -7.3D-01, 1.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.263233 6 N s 27 -2.088621 1 C dyy 68 1.859333 3 N s 7 1.634029 1 C px 11 1.556303 1 C px 188 -1.431751 7 N s 112 1.381960 4 C dxy 184 -1.339995 7 N s 69 1.291410 3 N px 181 1.273680 7 N px Vector 207 Occ=0.000000D+00 E= 6.020187D+00 MO Center= -9.9D-02, 2.9D-01, -1.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 -3.756074 9 H s 68 3.435699 3 N s 225 3.076722 10 H s 155 -2.650894 6 N s 82 2.319984 3 N dxx 170 -1.986296 6 N dxy 72 -1.906824 3 N s 159 1.864941 6 N s 69 -1.821878 3 N px 184 -1.715709 7 N s Vector 208 Occ=0.000000D+00 E= 6.277562D+00 MO Center= -5.4D-01, -1.4D+00, -1.3D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.138950 1 C dxy 37 -1.954579 2 O py 27 1.606766 1 C dyy 8 -1.548109 1 C py 155 -1.505194 6 N s 68 -1.246718 3 N s 7 -1.234447 1 C px 93 1.228013 4 C s 114 1.126760 4 C dyy 33 1.099684 2 O py Vector 209 Occ=0.000000D+00 E= 6.567417D+00 MO Center= -3.1D-01, 1.7D+00, -9.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.285123 4 C dyy 95 2.800838 4 C py 124 2.327547 5 O py 93 1.859313 4 C s 143 -1.643015 5 O dyy 25 -1.631796 1 C dxy 112 -1.510453 4 C dxy 155 -1.509066 6 N s 126 -1.353056 5 O s 128 1.324947 5 O py Vector 210 Occ=0.000000D+00 E= 6.845136D+00 MO Center= -3.5D-01, 2.4D+00, -1.0D-01, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.875106 5 O dxz 142 -0.977238 5 O dxz 113 0.497479 4 C dxz 138 0.391073 5 O dyz 86 0.221473 3 N dyz 139 0.213178 5 O dzz 134 -0.211310 5 O dxx 144 -0.205771 5 O dyz 173 -0.172987 6 N dyz 158 -0.144247 6 N pz Vector 211 Occ=0.000000D+00 E= 6.903901D+00 MO Center= -4.6D-01, 1.4D+00, -9.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.108898 4 C dyy 134 -0.827755 5 O dxx 139 0.805833 5 O dzz 126 -0.784030 5 O s 95 0.699225 4 C py 112 -0.656919 4 C dxy 188 -0.584656 7 N s 111 -0.567434 4 C dxx 145 -0.564082 5 O dzz 99 0.558596 4 C py Vector 212 Occ=0.000000D+00 E= 6.910987D+00 MO Center= -7.4D-01, -1.2D+00, -4.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.089721 1 C dxy 52 0.813730 2 O dzz 11 -0.799183 1 C px 48 0.716060 2 O dxy 47 -0.700868 2 O dxx 184 0.692637 7 N s 68 -0.645040 3 N s 54 -0.638553 2 O dxy 39 -0.595966 2 O s 85 0.572633 3 N dyy Vector 213 Occ=0.000000D+00 E= 6.965172D+00 MO Center= -8.5D-01, -2.1D+00, -3.1D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.494107 2 O dyz 49 1.201927 2 O dxz 57 -1.023428 2 O dyz 55 -0.851158 2 O dxz 68 -0.854626 3 N s 28 -0.611562 1 C dyz 184 0.529953 7 N s 42 -0.481310 2 O pz 39 -0.460027 2 O s 48 -0.441862 2 O dxy Vector 214 Occ=0.000000D+00 E= 7.089371D+00 MO Center= -3.6D-01, 2.4D+00, -9.3D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.951621 5 O dyz 144 -1.448290 5 O dyz 115 -1.067896 4 C dyz 129 0.528171 5 O pz 114 0.463435 4 C dyy 184 0.446899 7 N s 136 -0.402641 5 O dxz 155 -0.318936 6 N s 84 -0.299267 3 N dxz 142 0.299689 5 O dxz Vector 215 Occ=0.000000D+00 E= 7.144421D+00 MO Center= -8.5D-01, -2.1D+00, -2.9D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.322189 2 O s 27 -1.654322 1 C dyy 40 1.594562 2 O px 205 -1.458158 8 H s 49 -1.355829 2 O dxz 184 1.179292 7 N s 55 1.049642 2 O dxz 25 0.968939 1 C dxy 6 -0.897469 1 C s 54 0.764912 2 O dxy Vector 216 Occ=0.000000D+00 E= 7.286357D+00 MO Center= -7.1D-01, -9.3D-01, -4.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.114836 2 O s 126 2.248188 5 O s 159 -1.604642 6 N s 24 -1.562199 1 C dxx 41 1.540061 2 O py 6 -1.388156 1 C s 12 1.192124 1 C py 25 -1.165264 1 C dxy 128 -1.118470 5 O py 111 -1.048150 4 C dxx Vector 217 Occ=0.000000D+00 E= 7.301602D+00 MO Center= -3.5D-01, 2.4D+00, -1.0D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.613984 4 C dxy 135 -1.819512 5 O dxy 141 1.710369 5 O dxy 127 -0.969509 5 O px 184 -0.932474 7 N s 159 0.777507 6 N s 151 0.647578 6 N s 64 -0.585973 3 N s 111 -0.582045 4 C dxx 68 0.571068 3 N s Vector 218 Occ=0.000000D+00 E= 7.359271D+00 MO Center= -5.4D-01, 6.5D-01, -6.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.919211 5 O s 39 -4.624831 2 O s 114 -2.808077 4 C dyy 128 -2.630820 5 O py 99 -2.607810 4 C py 12 -2.295046 1 C py 184 1.864695 7 N s 93 -1.565134 4 C s 111 -1.368137 4 C dxx 159 -1.301056 6 N s Vector 219 Occ=0.000000D+00 E= 7.425336D+00 MO Center= -8.2D-01, -1.7D+00, -4.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.046500 5 O s 41 -2.444328 2 O py 39 -2.318937 2 O s 188 2.217699 7 N s 101 2.040045 4 C s 12 -1.948936 1 C py 11 -1.865145 1 C px 27 1.861188 1 C dyy 54 -1.865281 2 O dxy 14 -1.844783 1 C s Vector 220 Occ=0.000000D+00 E= 8.787205D+00 MO Center= -2.5D-01, -7.7D-01, 9.4D-04, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.126215 1 C s 6 5.510631 1 C s 97 3.802899 4 C s 18 -3.056642 1 C dxx 23 -3.052777 1 C dzz 21 -3.019078 1 C dyy 24 -2.947906 1 C dxx 27 -2.910025 1 C dyy 29 -2.870835 1 C dzz 93 1.897483 4 C s Vector 221 Occ=0.000000D+00 E= 8.860316D+00 MO Center= -1.3D-01, 1.1D+00, -7.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.793457 4 C s 93 5.448641 4 C s 159 -3.597852 6 N s 114 -3.164104 4 C dyy 188 3.123094 7 N s 108 -3.027444 4 C dyy 110 -2.999886 4 C dzz 105 -2.971526 4 C dxx 116 -2.800197 4 C dzz 111 -2.762533 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.272661D+01 MO Center= 1.0D+00, -2.3D-01, 1.2D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.142473 7 N s 155 -5.834748 6 N s 180 4.956082 7 N s 188 -4.964572 7 N s 159 4.410916 6 N s 151 -3.836710 6 N s 14 2.758383 1 C s 197 -2.516321 7 N dzz 192 -2.502308 7 N dxx 195 -2.442344 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281166D+01 MO Center= -9.8D-01, 1.6D-01, -1.2D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.594226 3 N s 64 6.471111 3 N s 81 -3.284046 3 N dzz 79 -3.239364 3 N dyy 76 -3.210801 3 N dxx 82 -3.037467 3 N dxx 85 -2.936789 3 N dyy 87 -2.805519 3 N dzz 60 -1.889174 3 N s 72 -1.870718 3 N s Vector 224 Occ=0.000000D+00 E= 1.288137D+01 MO Center= 1.0D+00, 3.1D-02, 1.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.268983 6 N s 155 5.247627 6 N s 180 4.596790 7 N s 184 4.028059 7 N s 166 -2.564015 6 N dyy 168 -2.521308 6 N dzz 163 -2.479087 6 N dxx 172 -2.186246 6 N dyy 195 -2.130272 7 N dyy 169 -2.116876 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.767531D+01 MO Center= -7.9D-01, -1.4D+00, -4.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.016928 2 O s 39 6.029422 2 O s 122 3.186658 5 O s 47 -3.049462 2 O dxx 50 -3.041585 2 O dyy 52 -3.047252 2 O dzz 56 -2.576204 2 O dyy 53 -2.555475 2 O dxx 58 -2.560189 2 O dzz 126 2.484988 5 O s Vector 226 Occ=0.000000D+00 E= 1.775890D+01 MO Center= -4.4D-01, 1.7D+00, -9.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.524062 5 O s 122 6.820945 5 O s 39 -3.468154 2 O s 137 -3.057174 5 O dyy 134 -3.037047 5 O dxx 139 -3.043532 5 O dzz 35 -3.007232 2 O s 99 -2.703448 4 C py 140 -2.689759 5 O dxx 145 -2.677025 5 O dzz Vector 227 Occ=0.000000D+00 E= 3.576889D+01 MO Center= -1.1D-01, 1.1D+00, -7.5D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.234741 4 C s 93 5.119286 4 C s 89 -4.507808 4 C s 159 -3.975832 6 N s 111 -3.337216 4 C dxx 116 -3.329810 4 C dzz 114 -3.225709 4 C dyy 188 3.207012 7 N s 110 -2.841142 4 C dzz 105 -2.747140 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.586838D+01 MO Center= -2.5D-01, -9.0D-01, 6.5D-03, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.728998 1 C s 6 5.255394 1 C s 2 -4.521076 1 C s 97 3.622608 4 C s 29 -3.334817 1 C dzz 27 -3.237208 1 C dyy 24 -3.151592 1 C dxx 23 -2.852021 1 C dzz 188 -2.862874 7 N s 18 -2.731183 1 C dxx Vector 229 Occ=0.000000D+00 E= 5.025111D+01 MO Center= 6.8D-01, -3.4D-01, 8.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.957367 7 N s 180 4.194979 7 N s 176 -3.492255 7 N s 188 -3.497842 7 N s 68 3.347704 3 N s 155 3.020643 6 N s 151 2.592687 6 N s 201 -2.170671 7 N dyy 203 -2.113045 7 N dzz 175 2.078730 7 N s Vector 230 Occ=0.000000D+00 E= 5.116334D+01 MO Center= 7.6D-01, 2.2D-02, 8.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.064800 6 N s 184 -6.899066 7 N s 188 5.298589 7 N s 159 -4.885249 6 N s 68 3.818075 3 N s 147 -3.185321 6 N s 151 3.130518 6 N s 180 -2.845078 7 N s 101 2.782293 4 C s 14 -2.762626 1 C s Vector 231 Occ=0.000000D+00 E= 5.131966D+01 MO Center= -3.7D-01, 2.8D-01, -5.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.882569 3 N s 155 -4.487656 6 N s 64 4.081751 3 N s 60 -3.793846 3 N s 159 3.676768 6 N s 82 -2.877470 3 N dxx 72 -2.707935 3 N s 85 -2.667826 3 N dyy 151 -2.625303 6 N s 87 -2.495087 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.702713D+01 MO Center= -4.8D-01, 1.3D+00, -8.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.345142 5 O s 122 4.445619 5 O s 118 -3.770028 5 O s 39 2.728387 2 O s 35 2.652067 2 O s 117 2.360658 5 O s 140 -2.217554 5 O dxx 145 -2.212323 5 O dzz 143 -2.157504 5 O dyy 31 -2.146020 2 O s Vector 233 Occ=0.000000D+00 E= 6.738644D+01 MO Center= -7.5D-01, -1.1D+00, -5.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.341958 2 O s 126 -4.607370 5 O s 35 4.474209 2 O s 31 -3.801735 2 O s 184 -2.960332 7 N s 122 -2.388043 5 O s 30 2.367604 2 O s 43 -2.358467 2 O s 53 -2.272528 2 O dxx 56 -2.279958 2 O dyy center of mass -------------- x = -0.17490871 y = 0.09795551 z = -0.02021011 moments of inertia (a.u.) ------------------ 805.400403956736 -59.930858988939 -24.148202679817 -59.930858988939 239.128431568637 23.073973917640 -24.148202679817 23.073973917640 1035.539498845315 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.108882 4.545805 4.545805 -9.200492 1 0 1 0 -1.316576 -2.440097 -2.440097 3.563617 1 0 0 1 0.253630 0.468269 0.468269 -0.682908 2 2 0 0 -25.572041 -79.260446 -79.260446 132.948851 2 1 1 0 3.008413 -15.378460 -15.378460 33.765333 2 1 0 1 0.190829 -6.560822 -6.560822 13.312473 2 0 2 0 -33.946163 -225.379105 -225.379105 416.812047 2 0 1 1 -1.832891 6.170973 6.170973 -14.174838 2 0 0 2 -29.525529 -16.233460 -16.233460 2.941391 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.502273 -1.888663 0.018794 0.010380 -0.019525 0.008150 2 O -1.630330 -4.111584 -0.055732 0.012558 0.008197 -0.001866 3 N -1.876675 0.309807 -0.240948 -0.000984 0.005293 0.001530 4 C -0.201700 2.355077 -0.148529 0.003338 -0.007871 -0.008920 5 O -0.669623 4.608158 -0.198582 -0.003517 0.017787 0.004593 6 N 2.041355 1.126062 0.214993 -0.005363 -0.002119 0.002318 7 N 1.855600 -1.495072 0.232652 -0.015269 -0.009670 -0.005028 8 H -0.712874 -5.257193 1.006565 -0.003546 0.004511 0.000737 9 H -3.738417 0.476830 -0.543989 0.002609 0.000982 -0.000825 10 H 3.732306 1.987320 0.220559 -0.000206 0.002417 -0.000688 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 14.03 | ---------------------------------------- | WALL | 0.01 | 14.05 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 13 -392.70558643 -6.4D-04 0.01803 0.00504 0.01786 0.04674 1457.1 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.31971 -0.01538 2 Stretch 1 3 1.37888 0.01057 3 Stretch 1 7 1.27005 -0.01553 4 Stretch 2 8 0.95876 -0.00421 5 Stretch 3 4 1.39979 -0.00148 6 Stretch 3 9 1.00206 -0.00235 7 Stretch 4 5 1.21801 0.01803 8 Stretch 4 6 1.36707 -0.00172 9 Stretch 6 7 1.39055 0.00701 10 Stretch 6 10 1.00420 0.00091 11 Bend 1 2 8 108.48359 -0.00112 12 Bend 1 3 4 108.35357 0.00070 13 Bend 1 3 9 127.51344 0.00029 14 Bend 1 7 6 103.44002 0.00192 15 Bend 2 1 3 120.69579 0.00145 16 Bend 2 1 7 126.38583 -0.00172 17 Bend 3 1 7 112.87421 0.00024 18 Bend 3 4 5 128.85656 0.00295 19 Bend 3 4 6 100.77007 -0.00514 20 Bend 4 3 9 124.05164 -0.00098 21 Bend 4 6 7 114.46296 0.00224 22 Bend 4 6 10 123.92999 -0.00235 23 Bend 5 4 6 130.18515 0.00207 24 Bend 7 6 10 121.04269 0.00012 25 Torsion 1 3 4 5 -176.51552 0.00138 26 Torsion 1 3 4 6 -1.15458 -0.00001 27 Torsion 1 7 6 4 -3.36707 -0.00080 28 Torsion 1 7 6 10 -175.07886 -0.00065 29 Torsion 2 1 3 4 -178.61047 0.00000 30 Torsion 2 1 3 9 -1.81326 0.00022 31 Torsion 2 1 7 6 -179.98062 0.00002 32 Torsion 3 1 2 8 -148.74666 0.00145 33 Torsion 3 1 7 6 2.44191 0.00049 34 Torsion 3 4 6 7 2.77014 0.00014 35 Torsion 3 4 6 10 174.20961 0.00024 36 Torsion 4 3 1 7 -0.87839 -0.00052 37 Torsion 5 4 3 9 6.55060 0.00112 38 Torsion 5 4 6 7 178.04128 -0.00122 39 Torsion 5 4 6 10 -10.51926 -0.00112 40 Torsion 6 4 3 9 -178.08846 -0.00026 41 Torsion 7 1 2 8 33.84917 0.00199 42 Torsion 7 1 3 9 175.91881 -0.00031 Restricting large step in mode 1 eval= 1.3D-05 step=-5.2D+01 new=-3.0D-01 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 1458.4 Time prior to 1st pass: 1458.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7051641498 -6.95D+02 4.76D-04 9.49D-03 1465.7 d= 0,ls=0.0,diis 2 -392.7065008877 -1.34D-03 9.53D-05 2.49D-04 1473.1 d= 0,ls=0.0,diis 3 -392.7065569273 -5.60D-05 2.32D-05 4.50D-05 1479.7 d= 0,ls=0.0,diis 4 -392.7065606981 -3.77D-06 1.30D-05 2.06D-05 1486.9 d= 0,ls=0.0,diis 5 -392.7065629432 -2.25D-06 3.16D-06 7.54D-07 1495.6 d= 0,ls=0.0,diis 6 -392.7065630340 -9.07D-08 1.45D-06 1.02D-07 1502.6 Total DFT energy = -392.706563033986 One electron energy = -1134.353686362802 Coulomb energy = 488.840819356235 Exchange-Corr. energy = -49.826331703738 Nuclear repulsion energy = 302.632635676319 Numeric. integr. density = 51.999986523003 Total iterative time = 44.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970389D+01 MO Center= -8.8D-01, -2.2D+00, -4.6D-03, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553993 2 O s 31 0.464381 2 O s 39 0.025377 2 O s Vector 2 Occ=2.000000D+00 E=-1.960226D+01 MO Center= -3.5D-01, 2.4D+00, -1.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553999 5 O s 118 0.464470 5 O s 126 0.028902 5 O s Vector 3 Occ=2.000000D+00 E=-1.482427D+01 MO Center= 1.1D+00, 6.0D-01, 1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560330 6 N s 147 0.458882 6 N s 155 0.039200 6 N s Vector 4 Occ=2.000000D+00 E=-1.481906D+01 MO Center= -9.9D-01, 1.7D-01, -1.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560314 3 N s 60 0.458899 3 N s 68 0.037496 3 N s Vector 5 Occ=2.000000D+00 E=-1.479364D+01 MO Center= 9.8D-01, -7.9D-01, 1.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560340 7 N s 176 0.458844 7 N s 184 0.041436 7 N s 188 -0.028643 7 N s Vector 6 Occ=2.000000D+00 E=-1.069521D+01 MO Center= -2.7D-01, -1.0D+00, 2.1D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566470 1 C s 2 0.453234 1 C s 10 0.069434 1 C s 6 0.028051 1 C s Vector 7 Occ=2.000000D+00 E=-1.069131D+01 MO Center= -1.1D-01, 1.2D+00, -8.4D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566516 4 C s 89 0.453277 4 C s 97 0.068194 4 C s 93 0.026795 4 C s Vector 8 Occ=2.000000D+00 E=-1.264799D+00 MO Center= -4.7D-01, -1.5D+00, 4.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.418127 2 O s 39 0.259697 2 O s 6 0.210262 1 C s 31 -0.143033 2 O s 64 0.140147 3 N s 180 0.139033 7 N s 151 0.116773 6 N s 10 0.099501 1 C s 30 -0.092089 2 O s 2 -0.088662 1 C s Vector 9 Occ=2.000000D+00 E=-1.209274D+00 MO Center= -5.0D-02, 1.4D-01, 5.0D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.256570 2 O s 151 -0.245498 6 N s 93 -0.208029 4 C s 122 -0.205499 5 O s 39 0.186405 2 O s 64 -0.177048 3 N s 126 -0.157358 5 O s 180 -0.150249 7 N s 97 -0.094609 4 C s 31 -0.087667 2 O s Vector 10 Occ=2.000000D+00 E=-1.143925D+00 MO Center= -5.4D-02, 1.3D+00, -5.2D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.407758 5 O s 126 0.272354 5 O s 180 -0.196041 7 N s 151 -0.149351 6 N s 118 -0.140363 5 O s 93 0.128465 4 C s 95 0.112386 4 C py 35 0.111671 2 O s 91 0.094797 4 C py 124 -0.091335 5 O py Vector 11 Occ=2.000000D+00 E=-1.044426D+00 MO Center= -3.5D-01, 1.3D-01, -5.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.424086 3 N s 151 -0.227896 6 N s 68 0.183327 3 N s 180 -0.172903 7 N s 60 -0.145244 3 N s 155 -0.121901 6 N s 184 -0.098300 7 N s 59 -0.093560 3 N s 122 -0.080577 5 O s 147 0.080421 6 N s Vector 12 Occ=2.000000D+00 E=-9.448486D-01 MO Center= 5.4D-01, 5.7D-03, 6.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.306203 6 N s 180 -0.291002 7 N s 6 -0.217800 1 C s 155 0.143807 6 N s 122 -0.142278 5 O s 93 0.135281 4 C s 184 -0.119203 7 N s 35 0.112768 2 O s 147 -0.103123 6 N s 181 0.100350 7 N px Vector 13 Occ=2.000000D+00 E=-7.753958D-01 MO Center= -2.4D-01, -5.6D-01, 1.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.195188 4 C s 37 0.191991 2 O py 6 0.154789 1 C s 66 -0.154748 3 N py 7 -0.132636 1 C px 33 0.129471 2 O py 152 0.128807 6 N px 41 0.123522 2 O py 151 0.114167 6 N s 205 -0.110911 8 H s Vector 14 Occ=2.000000D+00 E=-7.565938D-01 MO Center= -2.2D-01, -1.1D-01, -1.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.223978 1 C s 93 0.173791 4 C s 180 -0.163679 7 N s 65 0.161650 3 N px 215 -0.148160 9 H s 152 -0.142441 6 N px 64 -0.136494 3 N s 37 0.129821 2 O py 68 -0.120142 3 N s 153 0.113563 6 N py Vector 15 Occ=2.000000D+00 E=-6.670756D-01 MO Center= -3.4D-01, -4.3D-01, -1.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.205714 1 C py 66 -0.174307 3 N py 93 -0.156820 4 C s 182 0.139440 7 N py 4 0.133265 1 C py 37 -0.127497 2 O py 153 -0.126367 6 N py 126 0.124281 5 O s 65 0.121969 3 N px 122 0.119705 5 O s Vector 16 Occ=2.000000D+00 E=-6.391183D-01 MO Center= -3.6D-02, -6.0D-01, 5.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 -0.176604 6 N py 37 0.170508 2 O py 66 0.131765 3 N py 205 -0.130830 8 H s 38 -0.120611 2 O pz 6 -0.118307 1 C s 149 -0.115878 6 N py 33 0.114836 2 O py 182 0.114547 7 N py 39 0.111610 2 O s Vector 17 Occ=2.000000D+00 E=-5.960869D-01 MO Center= -9.3D-02, -3.6D-01, -3.2D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.182551 1 C pz 67 0.156176 3 N pz 183 0.142773 7 N pz 38 0.141619 2 O pz 154 0.139770 6 N pz 96 0.135228 4 C pz 71 0.127577 3 N pz 42 0.120678 2 O pz 5 0.115392 1 C pz 187 0.106240 7 N pz Vector 18 Occ=2.000000D+00 E=-5.926290D-01 MO Center= 1.8D-02, 5.3D-01, -3.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.238021 6 N px 65 0.218016 3 N px 94 -0.194438 4 C px 225 0.164811 10 H s 215 -0.163671 9 H s 148 0.158984 6 N px 61 0.144680 3 N px 156 0.134991 6 N px 90 -0.129862 4 C px 224 0.119958 10 H s Vector 19 Occ=2.000000D+00 E=-5.338233D-01 MO Center= -4.7D-01, 1.5D-01, -8.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.210369 2 O px 126 0.208161 5 O s 124 0.205125 5 O py 39 -0.171898 2 O s 122 0.169553 5 O s 40 0.160976 2 O px 95 -0.145758 4 C py 120 0.144632 5 O py 32 0.143733 2 O px 38 0.134255 2 O pz Vector 20 Occ=2.000000D+00 E=-5.225038D-01 MO Center= -3.2D-01, 7.2D-01, -5.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -0.215576 5 O s 124 -0.214464 5 O py 38 0.206267 2 O pz 42 0.171627 2 O pz 122 -0.163828 5 O s 120 -0.151929 5 O py 34 0.138530 2 O pz 95 0.138225 4 C py 93 0.136774 4 C s 96 -0.135893 4 C pz Vector 21 Occ=2.000000D+00 E=-4.951056D-01 MO Center= -5.1D-01, -8.0D-01, 6.3D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.292800 2 O px 40 0.245689 2 O px 32 0.198175 2 O px 39 -0.135523 2 O s 38 -0.125515 2 O pz 42 -0.122995 2 O pz 124 -0.111536 5 O py 9 -0.106039 1 C pz 96 0.104347 4 C pz 125 0.103494 5 O pz Vector 22 Occ=2.000000D+00 E=-4.302082D-01 MO Center= 2.4D-01, 3.2D-01, -1.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.221237 5 O pz 183 -0.199327 7 N pz 129 0.188883 5 O pz 154 -0.161657 6 N pz 187 -0.162215 7 N pz 121 0.148263 5 O pz 38 0.140471 2 O pz 158 -0.137141 6 N pz 96 0.133156 4 C pz 179 -0.128471 7 N pz Vector 23 Occ=2.000000D+00 E=-4.260603D-01 MO Center= 7.4D-01, -2.5D-01, 1.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.239274 7 N px 180 0.235011 7 N s 184 0.210878 7 N s 185 0.197722 7 N px 177 0.168797 7 N px 182 -0.161201 7 N py 186 -0.139131 7 N py 123 0.138244 5 O px 6 -0.134380 1 C s 127 0.117209 5 O px Vector 24 Occ=2.000000D+00 E=-3.931047D-01 MO Center= -4.8D-01, 1.3D-01, -5.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.323499 3 N pz 71 0.295955 3 N pz 63 0.208113 3 N pz 154 -0.186005 6 N pz 158 -0.170263 6 N pz 38 -0.148302 2 O pz 42 -0.139293 2 O pz 125 -0.128602 5 O pz 150 -0.119398 6 N pz 129 -0.110815 5 O pz Vector 25 Occ=2.000000D+00 E=-3.557154D-01 MO Center= -1.4D-01, 1.7D+00, -7.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.364112 5 O px 127 0.331121 5 O px 119 0.247290 5 O px 159 -0.167111 6 N s 184 -0.152892 7 N s 112 0.143637 4 C dxy 66 0.127258 3 N py 182 0.104638 7 N py 153 -0.091577 6 N py 152 0.090594 6 N px Vector 26 Occ=2.000000D+00 E=-2.941746D-01 MO Center= 2.9D-01, 3.4D-01, 3.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.245353 6 N pz 154 0.237044 6 N pz 183 -0.223743 7 N pz 125 -0.222363 5 O pz 187 -0.218200 7 N pz 129 -0.205964 5 O pz 9 -0.165606 1 C pz 13 -0.156233 1 C pz 150 0.154911 6 N pz 121 -0.149477 5 O pz Vector 27 Occ=0.000000D+00 E=-1.295556D-02 MO Center= -7.6D-01, -2.4D+00, 6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 -1.724010 8 H s 101 1.648603 4 C s 188 1.496619 7 N s 16 -1.392423 1 C py 14 -1.261540 1 C s 72 1.116152 3 N s 217 -0.909882 9 H s 103 -0.552788 4 C py 73 -0.405216 3 N px 227 -0.375717 10 H s Vector 28 Occ=0.000000D+00 E= 6.415117D-03 MO Center= 2.5D-01, -1.9D-01, 5.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -1.511255 10 H s 207 1.478632 8 H s 217 -1.355199 9 H s 188 1.069855 7 N s 16 0.918935 1 C py 160 0.704859 6 N px 161 0.548477 6 N py 73 -0.519788 3 N px 226 -0.522250 10 H s 130 0.424970 5 O s Vector 29 Occ=0.000000D+00 E= 1.204181D-02 MO Center= 1.5D-01, 4.4D-01, -7.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.211889 9 H s 227 -2.157816 10 H s 188 1.880633 7 N s 73 1.548814 3 N px 14 -1.523101 1 C s 160 1.515282 6 N px 101 1.333666 4 C s 159 -1.333542 6 N s 16 -0.842370 1 C py 216 0.774502 9 H s Vector 30 Occ=0.000000D+00 E= 4.090366D-02 MO Center= -2.7D-01, -5.3D-01, 6.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.876091 1 C py 17 1.439701 1 C pz 14 1.371719 1 C s 101 -1.037147 4 C s 104 0.887274 4 C pz 160 0.863865 6 N px 72 -0.803960 3 N s 103 0.793976 4 C py 75 -0.690924 3 N pz 97 0.651252 4 C s Vector 31 Occ=0.000000D+00 E= 5.066722D-02 MO Center= -2.6D-02, -1.7D-01, -6.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.170532 1 C s 101 5.034522 4 C s 72 -3.302723 3 N s 188 -3.163881 7 N s 10 1.876666 1 C s 97 1.780324 4 C s 217 -1.588603 9 H s 227 -1.527714 10 H s 159 -1.489709 6 N s 73 -1.428836 3 N px Vector 32 Occ=0.000000D+00 E= 5.990771D-02 MO Center= -1.2D+00, 7.5D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 3.236649 4 C py 101 -2.798187 4 C s 15 2.761526 1 C px 16 2.407354 1 C py 72 2.332274 3 N s 159 2.270473 6 N s 130 -2.086177 5 O s 188 -1.754187 7 N s 43 1.728158 2 O s 207 1.558034 8 H s Vector 33 Occ=0.000000D+00 E= 6.182012D-02 MO Center= 4.7D-01, -2.0D-01, -5.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.289272 7 N s 15 -3.996678 1 C px 159 -2.300508 6 N s 16 2.281278 1 C py 72 -2.265545 3 N s 101 1.740817 4 C s 130 -1.697005 5 O s 217 -1.701536 9 H s 102 1.551163 4 C px 103 1.428694 4 C py Vector 34 Occ=0.000000D+00 E= 6.723828D-02 MO Center= 9.1D-02, -6.4D-01, 3.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.714479 1 C s 72 -1.709607 3 N s 43 -1.104591 2 O s 207 -0.945706 8 H s 101 0.893110 4 C s 206 0.844544 8 H s 10 0.801647 1 C s 103 -0.723901 4 C py 188 -0.726670 7 N s 159 -0.650813 6 N s Vector 35 Occ=0.000000D+00 E= 8.184106D-02 MO Center= -3.3D-01, 2.2D-01, 4.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.628510 4 C s 14 -3.192929 1 C s 16 -3.203914 1 C py 72 2.146433 3 N s 104 1.869228 4 C pz 17 -1.617170 1 C pz 159 -1.099509 6 N s 188 0.976280 7 N s 207 -0.899414 8 H s 103 -0.775265 4 C py Vector 36 Occ=0.000000D+00 E= 8.859682D-02 MO Center= -1.4D-01, 8.5D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.189597 1 C py 72 -2.160992 3 N s 14 -1.872655 1 C s 188 1.652231 7 N s 43 1.580921 2 O s 104 -1.494008 4 C pz 103 -1.433531 4 C py 207 1.433570 8 H s 130 1.186062 5 O s 159 -0.911395 6 N s Vector 37 Occ=0.000000D+00 E= 9.869294D-02 MO Center= -1.2D-01, -3.4D-01, 3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.810587 7 N s 72 -5.986612 3 N s 14 -5.902925 1 C s 101 5.430972 4 C s 159 -4.807777 6 N s 103 -3.686162 4 C py 207 3.168385 8 H s 16 3.068882 1 C py 102 -2.931900 4 C px 43 2.488390 2 O s Vector 38 Occ=0.000000D+00 E= 1.090716D-01 MO Center= -1.8D-01, 9.5D-01, 1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.117303 6 N s 14 7.681710 1 C s 101 -6.954022 4 C s 102 -6.740058 4 C px 72 -3.710773 3 N s 217 -3.220521 9 H s 227 3.132866 10 H s 103 2.623366 4 C py 15 -2.517845 1 C px 43 -2.025414 2 O s Vector 39 Occ=0.000000D+00 E= 1.191538D-01 MO Center= 9.7D-02, -9.1D-01, 1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 19.778079 4 C s 14 -17.138566 1 C s 188 13.195468 7 N s 16 -10.836225 1 C py 159 -10.085319 6 N s 103 -7.827442 4 C py 190 3.282458 7 N py 207 -3.279976 8 H s 161 3.054655 6 N py 43 -2.748195 2 O s Vector 40 Occ=0.000000D+00 E= 1.352496D-01 MO Center= 1.3D-01, 2.1D-02, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.192838 4 C s 14 -4.599716 1 C s 16 -3.205360 1 C py 103 -1.808800 4 C py 159 -1.361477 6 N s 75 1.133778 3 N pz 72 0.957417 3 N s 162 -0.926324 6 N pz 73 -0.916725 3 N px 160 -0.799075 6 N px Vector 41 Occ=0.000000D+00 E= 1.397304D-01 MO Center= -2.6D+00, 2.4D-01, -3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.656461 6 N s 14 8.335639 1 C s 73 -6.746629 3 N px 16 6.296565 1 C py 101 -6.292664 4 C s 188 -5.019500 7 N s 217 -4.975279 9 H s 72 -4.379659 3 N s 10 3.259103 1 C s 160 -3.261339 6 N px Vector 42 Occ=0.000000D+00 E= 1.440092D-01 MO Center= 1.1D+00, 5.1D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.507616 1 C s 188 6.698055 7 N s 101 -6.300386 4 C s 159 -6.165471 6 N s 161 5.254310 6 N py 160 3.570731 6 N px 190 3.491236 7 N py 227 -2.480998 10 H s 72 2.156831 3 N s 74 2.160462 3 N py Vector 43 Occ=0.000000D+00 E= 1.539609D-01 MO Center= 1.8D+00, 4.4D-01, 8.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.575728 7 N s 159 -6.311613 6 N s 101 -5.969718 4 C s 160 -4.062486 6 N px 190 3.878646 7 N py 227 3.427501 10 H s 161 2.628701 6 N py 73 -2.595772 3 N px 10 -2.152387 1 C s 97 -2.075593 4 C s Vector 44 Occ=0.000000D+00 E= 1.673453D-01 MO Center= -1.9D-01, -9.8D-01, -4.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.891266 4 C s 16 -10.891553 1 C py 14 -7.922500 1 C s 159 -6.727129 6 N s 103 -4.861678 4 C py 188 4.787888 7 N s 10 4.065337 1 C s 190 3.588675 7 N py 207 -3.398422 8 H s 160 -2.801661 6 N px Vector 45 Occ=0.000000D+00 E= 1.868454D-01 MO Center= 3.6D-01, -6.0D-01, 5.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.512450 4 C s 188 -3.460520 7 N s 97 -2.937433 4 C s 159 2.633518 6 N s 190 -2.562953 7 N py 15 -2.280407 1 C px 103 -2.126585 4 C py 189 1.977179 7 N px 160 -1.807856 6 N px 102 -1.537775 4 C px Vector 46 Occ=0.000000D+00 E= 1.901502D-01 MO Center= 3.7D-01, -5.9D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.900305 4 C s 14 -4.715138 1 C s 10 -3.471281 1 C s 97 3.458845 4 C s 74 -2.497856 3 N py 206 -2.100440 8 H s 189 -1.958239 7 N px 159 -1.853796 6 N s 16 -1.721605 1 C py 160 1.612700 6 N px Vector 47 Occ=0.000000D+00 E= 2.044475D-01 MO Center= 4.8D-01, -4.9D-01, 9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.321750 4 C s 72 -5.123613 3 N s 159 -2.726439 6 N s 43 -2.645305 2 O s 16 -2.559097 1 C py 97 2.374475 4 C s 162 -2.174026 6 N pz 191 2.068608 7 N pz 188 1.674631 7 N s 103 -1.616407 4 C py Vector 48 Occ=0.000000D+00 E= 2.070972D-01 MO Center= -2.6D-01, -2.6D-01, 9.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.810834 4 C s 72 -9.317647 3 N s 159 -6.661872 6 N s 97 4.036034 4 C s 16 -3.328150 1 C py 103 -3.078896 4 C py 10 2.690828 1 C s 207 -1.656692 8 H s 43 -1.593934 2 O s 190 1.558417 7 N py Vector 49 Occ=0.000000D+00 E= 2.205612D-01 MO Center= -7.9D-02, -5.7D-01, -5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.560562 1 C s 72 -5.073771 3 N s 16 4.739140 1 C py 188 -3.967289 7 N s 97 3.101663 4 C s 159 -2.446338 6 N s 10 2.407745 1 C s 206 2.272017 8 H s 17 -1.722605 1 C pz 75 1.723296 3 N pz Vector 50 Occ=0.000000D+00 E= 2.291234D-01 MO Center= -4.7D-01, -1.3D-01, -7.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.942246 1 C s 16 5.906442 1 C py 74 5.816132 3 N py 101 -4.710181 4 C s 15 -3.973515 1 C px 190 -3.374055 7 N py 160 3.051013 6 N px 102 2.965466 4 C px 72 -2.232794 3 N s 103 2.172222 4 C py Vector 51 Occ=0.000000D+00 E= 2.402545D-01 MO Center= -2.5D-01, -5.5D-01, 5.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.188236 6 N s 72 -5.918813 3 N s 101 -5.366887 4 C s 190 -3.447246 7 N py 16 3.192874 1 C py 226 -3.077019 10 H s 206 2.357642 8 H s 43 -2.282629 2 O s 102 -2.054090 4 C px 14 2.010522 1 C s Vector 52 Occ=0.000000D+00 E= 2.484083D-01 MO Center= -4.1D-02, -1.0D+00, -2.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -8.414916 6 N s 14 7.883975 1 C s 188 7.564707 7 N s 161 6.804994 6 N py 16 5.569241 1 C py 10 4.839018 1 C s 101 -4.415825 4 C s 15 3.654704 1 C px 73 -3.244162 3 N px 72 -3.065850 3 N s Vector 53 Occ=0.000000D+00 E= 2.572379D-01 MO Center= -4.6D-01, -8.1D-01, 5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 14.929803 6 N s 101 -9.791720 4 C s 14 9.422986 1 C s 16 8.226124 1 C py 188 -7.802381 7 N s 190 -6.295306 7 N py 72 -5.683074 3 N s 43 -3.600627 2 O s 10 3.189036 1 C s 103 2.738554 4 C py Vector 54 Occ=0.000000D+00 E= 2.696718D-01 MO Center= -2.5D-02, 2.5D-01, 7.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.249753 1 C s 159 4.437076 6 N s 73 -4.286054 3 N px 188 -4.302892 7 N s 216 -3.900234 9 H s 226 -3.870780 10 H s 10 3.795042 1 C s 74 3.687650 3 N py 101 -3.129709 4 C s 160 2.478922 6 N px Vector 55 Occ=0.000000D+00 E= 2.819306D-01 MO Center= -2.8D-01, 2.9D-02, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.774646 1 C s 101 -6.872241 4 C s 72 -5.426097 3 N s 159 -5.164405 6 N s 73 5.065427 3 N px 216 5.059512 9 H s 226 4.129166 10 H s 206 3.853511 8 H s 97 -3.715406 4 C s 160 -3.419346 6 N px Vector 56 Occ=0.000000D+00 E= 2.891975D-01 MO Center= 1.0D-01, 2.5D-01, -2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 22.059557 7 N s 159 -19.472918 6 N s 161 8.140606 6 N py 190 7.252227 7 N py 14 -5.281721 1 C s 72 -5.266115 3 N s 101 4.933571 4 C s 10 -3.181031 1 C s 43 2.693203 2 O s 160 2.680231 6 N px Vector 57 Occ=0.000000D+00 E= 2.984204D-01 MO Center= -1.8D-01, -5.0D-02, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.982567 3 N s 159 -6.263756 6 N s 101 6.083253 4 C s 161 -5.352297 6 N py 102 4.649023 4 C px 14 -4.618687 1 C s 216 -4.275731 9 H s 189 -3.727733 7 N px 73 -3.438998 3 N px 43 -3.110335 2 O s Vector 58 Occ=0.000000D+00 E= 3.055291D-01 MO Center= -1.4D-01, -1.0D-01, -5.3D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.308922 7 N s 72 7.610645 3 N s 159 -7.400834 6 N s 190 6.265965 7 N py 101 -6.128343 4 C s 43 -4.061329 2 O s 161 3.872328 6 N py 97 -3.590070 4 C s 14 3.498513 1 C s 206 3.034727 8 H s Vector 59 Occ=0.000000D+00 E= 3.227190D-01 MO Center= -3.5D-01, 1.5D+00, 6.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.802352 7 N s 159 6.234369 6 N s 104 3.275735 4 C pz 190 -3.003978 7 N py 17 -2.638092 1 C pz 43 2.495413 2 O s 133 -2.446773 5 O pz 206 -2.121265 8 H s 161 -1.922126 6 N py 46 1.885199 2 O pz Vector 60 Occ=0.000000D+00 E= 3.340791D-01 MO Center= 7.2D-02, 3.5D-01, 5.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.877041 7 N s 72 -8.706388 3 N s 73 -7.991604 3 N px 14 -7.350485 1 C s 101 7.284225 4 C s 160 -4.646632 6 N px 216 -4.409087 9 H s 226 3.806215 10 H s 217 -3.131212 9 H s 159 -3.035051 6 N s Vector 61 Occ=0.000000D+00 E= 3.402045D-01 MO Center= -4.9D-02, 1.3D+00, -7.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 31.987480 6 N s 188 -28.281558 7 N s 14 13.351010 1 C s 101 -13.132634 4 C s 190 -8.771604 7 N py 161 -7.346719 6 N py 103 6.835620 4 C py 97 -5.239636 4 C s 102 -3.881023 4 C px 226 -3.792210 10 H s Vector 62 Occ=0.000000D+00 E= 3.453277D-01 MO Center= 3.7D-03, 1.8D+00, -7.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 20.790583 6 N s 101 -19.196561 4 C s 14 18.516073 1 C s 188 -16.878441 7 N s 103 9.493121 4 C py 16 9.186899 1 C py 160 -7.376435 6 N px 73 -5.539345 3 N px 161 -5.455468 6 N py 97 -4.952729 4 C s Vector 63 Occ=0.000000D+00 E= 3.579965D-01 MO Center= 1.7D-01, 3.2D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 25.222099 6 N s 188 -22.291588 7 N s 101 -21.607399 4 C s 14 18.155237 1 C s 16 15.455641 1 C py 190 -10.443076 7 N py 103 8.558087 4 C py 161 -8.052976 6 N py 72 -7.564975 3 N s 130 7.469239 5 O s Vector 64 Occ=0.000000D+00 E= 3.741343D-01 MO Center= -2.6D-01, -9.6D-01, 4.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.749592 2 O s 188 -12.799283 7 N s 159 7.080494 6 N s 101 -6.832911 4 C s 160 -5.693469 6 N px 97 -5.400156 4 C s 16 4.639573 1 C py 74 3.787546 3 N py 161 -3.571904 6 N py 226 3.365858 10 H s Vector 65 Occ=0.000000D+00 E= 3.855538D-01 MO Center= -2.2D-01, -1.0D-01, -1.7D-04, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.195204 3 N s 160 7.376819 6 N px 10 -6.941644 1 C s 101 -6.866388 4 C s 73 5.862126 3 N px 159 -5.214691 6 N s 16 4.570885 1 C py 226 -4.542400 10 H s 184 3.745921 7 N s 43 3.446394 2 O s Vector 66 Occ=0.000000D+00 E= 4.016197D-01 MO Center= -5.4D-01, 1.3D+00, -1.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.452157 5 O s 188 -6.234886 7 N s 74 -5.972871 3 N py 97 -4.266665 4 C s 43 -4.018196 2 O s 132 -3.858455 5 O py 161 -3.666190 6 N py 72 2.268519 3 N s 45 -2.180075 2 O py 15 2.081478 1 C px Vector 67 Occ=0.000000D+00 E= 4.782508D-01 MO Center= -4.2D-01, -5.3D-02, -7.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.529577 6 N s 216 -6.546328 9 H s 101 -5.688704 4 C s 73 -5.467472 3 N px 12 3.470270 1 C py 130 3.456772 5 O s 16 3.359282 1 C py 43 3.359598 2 O s 99 -2.774572 4 C py 69 -2.686066 3 N px Vector 68 Occ=0.000000D+00 E= 5.010768D-01 MO Center= 7.5D-02, 8.2D-02, -7.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 14.738017 6 N s 188 -12.147660 7 N s 97 -8.560128 4 C s 101 -7.426311 4 C s 10 7.357500 1 C s 14 6.384035 1 C s 190 -5.045452 7 N py 161 -3.756171 6 N py 130 3.644438 5 O s 74 3.429447 3 N py Vector 69 Occ=0.000000D+00 E= 5.182544D-01 MO Center= -3.4D-01, -8.6D-01, 1.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.913529 6 N s 97 -7.996764 4 C s 188 -6.771265 7 N s 10 6.666291 1 C s 130 3.380844 5 O s 43 -3.265951 2 O s 190 -3.216919 7 N py 206 -3.028017 8 H s 226 -2.798365 10 H s 72 2.656276 3 N s Vector 70 Occ=0.000000D+00 E= 5.402379D-01 MO Center= -1.4D-01, 5.3D-02, -1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.642582 6 N s 97 -7.374656 4 C s 101 -6.849084 4 C s 188 -6.826409 7 N s 72 4.263618 3 N s 16 2.783363 1 C py 190 -2.784444 7 N py 14 2.686571 1 C s 103 2.210842 4 C py 93 2.007641 4 C s Vector 71 Occ=0.000000D+00 E= 5.506054D-01 MO Center= -7.7D-02, -8.7D-01, 2.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 16.165194 1 C s 97 11.661809 4 C s 188 -5.603417 7 N s 14 5.464976 1 C s 73 -4.694907 3 N px 184 -4.064073 7 N s 6 -3.896852 1 C s 11 3.915519 1 C px 101 3.644779 4 C s 43 -3.411408 2 O s Vector 72 Occ=0.000000D+00 E= 5.683260D-01 MO Center= -1.8D-01, -7.6D-01, 1.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 15.501157 1 C s 72 -9.180217 3 N s 14 6.872076 1 C s 97 5.049385 4 C s 188 -4.788004 7 N s 68 -4.553741 3 N s 6 -4.380654 1 C s 12 3.776667 1 C py 16 3.385650 1 C py 206 3.234887 8 H s Vector 73 Occ=0.000000D+00 E= 6.023753D-01 MO Center= 4.1D-01, -2.9D-01, 1.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.226868 3 N s 68 6.316368 3 N s 188 5.957417 7 N s 99 5.556561 4 C py 14 -4.717019 1 C s 130 -4.086632 5 O s 10 -3.803254 1 C s 16 -3.743374 1 C py 155 3.746134 6 N s 43 -3.624742 2 O s Vector 74 Occ=0.000000D+00 E= 6.159597D-01 MO Center= 8.5D-02, -3.5D-01, 2.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.052093 4 C s 188 10.130988 7 N s 159 -9.371287 6 N s 101 7.194856 4 C s 14 -6.281311 1 C s 10 -6.077196 1 C s 160 4.429261 6 N px 190 3.566606 7 N py 226 -3.488559 10 H s 16 -3.218096 1 C py Vector 75 Occ=0.000000D+00 E= 6.270423D-01 MO Center= -2.4D-01, -3.3D-01, -3.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -9.173041 4 C s 72 8.782501 3 N s 68 5.396648 3 N s 16 -5.233438 1 C py 159 4.698129 6 N s 99 4.480223 4 C py 14 -4.160720 1 C s 188 -3.644871 7 N s 12 -3.316675 1 C py 155 2.901280 6 N s Vector 76 Occ=0.000000D+00 E= 6.476195D-01 MO Center= -1.7D-01, 5.0D-01, 2.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.265883 4 C s 10 -6.043702 1 C s 159 -6.069534 6 N s 188 5.026691 7 N s 99 -4.207548 4 C py 155 -4.008800 6 N s 43 3.190253 2 O s 93 -2.655160 4 C s 160 2.556133 6 N px 101 2.461299 4 C s Vector 77 Occ=0.000000D+00 E= 6.603598D-01 MO Center= -1.4D-01, 1.0D+00, -1.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.961821 6 N s 216 6.863694 9 H s 72 -5.782934 3 N s 102 -5.690052 4 C px 226 -5.607584 10 H s 73 5.407815 3 N px 161 5.062515 6 N py 97 -4.681042 4 C s 98 -4.554461 4 C px 74 -4.109821 3 N py Vector 78 Occ=0.000000D+00 E= 6.650736D-01 MO Center= 2.0D-01, -1.7D-01, -6.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.450209 4 C s 11 -5.299305 1 C px 72 -4.291424 3 N s 184 3.646953 7 N s 43 -3.151237 2 O s 39 -2.718621 2 O s 189 -2.650339 7 N px 216 2.610510 9 H s 68 2.470712 3 N s 93 -2.480831 4 C s Vector 79 Occ=0.000000D+00 E= 6.924553D-01 MO Center= -4.5D-01, -1.2D+00, 8.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.157030 3 N s 14 -5.849116 1 C s 10 -4.736504 1 C s 159 3.837612 6 N s 184 -3.657778 7 N s 68 -2.794954 3 N s 99 2.223876 4 C py 6 2.155601 1 C s 73 2.149759 3 N px 190 -2.068560 7 N py Vector 80 Occ=0.000000D+00 E= 7.190805D-01 MO Center= -2.8D-01, -1.2D-01, 2.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.797835 4 C s 72 -5.331690 3 N s 14 -4.845129 1 C s 12 4.139865 1 C py 97 3.463024 4 C s 159 3.303507 6 N s 155 3.198329 6 N s 73 -3.046736 3 N px 190 -2.615074 7 N py 216 -2.587941 9 H s Vector 81 Occ=0.000000D+00 E= 7.235703D-01 MO Center= 2.5D-03, 8.7D-01, -1.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.059611 4 C s 130 -5.053594 5 O s 99 4.196772 4 C py 43 -4.025367 2 O s 12 -3.818944 1 C py 10 3.312651 1 C s 16 -3.300281 1 C py 101 2.979948 4 C s 160 -2.897561 6 N px 226 2.810807 10 H s Vector 82 Occ=0.000000D+00 E= 7.296552D-01 MO Center= -3.3D-01, 8.6D-01, 6.3D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.339052 4 C s 72 -7.392179 3 N s 101 7.135984 4 C s 98 -4.906845 4 C px 155 4.534943 6 N s 10 4.175695 1 C s 130 -3.855067 5 O s 73 -3.424498 3 N px 184 2.958845 7 N s 14 -2.777689 1 C s Vector 83 Occ=0.000000D+00 E= 7.459435D-01 MO Center= 4.3D-02, -7.8D-02, -2.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.659547 1 C s 101 -6.480130 4 C s 99 -5.125408 4 C py 72 -4.603115 3 N s 68 -4.464437 3 N s 184 3.783616 7 N s 130 3.166187 5 O s 16 3.129874 1 C py 98 -2.538300 4 C px 11 -2.414822 1 C px Vector 84 Occ=0.000000D+00 E= 7.675308D-01 MO Center= 4.3D-02, 3.7D-01, -4.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -5.376519 6 N s 101 5.229060 4 C s 155 4.171167 6 N s 99 3.891625 4 C py 14 -3.294686 1 C s 11 3.208680 1 C px 43 3.125096 2 O s 68 3.122010 3 N s 12 2.609015 1 C py 188 -2.484588 7 N s Vector 85 Occ=0.000000D+00 E= 7.807760D-01 MO Center= 6.5D-01, 2.4D-01, 1.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.592162 6 N s 155 -5.673038 6 N s 160 -4.364799 6 N px 72 -3.623951 3 N s 226 2.873998 10 H s 73 -2.702889 3 N px 101 -2.694865 4 C s 188 2.471969 7 N s 97 -2.322506 4 C s 11 -2.301867 1 C px Vector 86 Occ=0.000000D+00 E= 8.046171D-01 MO Center= -6.8D-02, -4.8D-01, 1.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -4.332395 3 N s 43 4.215314 2 O s 12 4.178644 1 C py 97 -3.299398 4 C s 188 -2.688589 7 N s 99 2.283693 4 C py 159 2.258883 6 N s 161 -2.083018 6 N py 156 -1.948427 6 N px 70 1.635138 3 N py Vector 87 Occ=0.000000D+00 E= 8.289349D-01 MO Center= -7.1D-02, -2.9D-02, 1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.411237 3 N s 159 12.110011 6 N s 188 -12.120212 7 N s 97 -11.738503 4 C s 101 -6.141037 4 C s 160 -5.724466 6 N px 72 -5.662346 3 N s 14 5.151743 1 C s 10 -5.117816 1 C s 161 -4.891579 6 N py Vector 88 Occ=0.000000D+00 E= 8.332566D-01 MO Center= 2.7D-01, -2.6D-01, -4.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.521890 7 N s 159 -8.644626 6 N s 68 7.157894 3 N s 72 -6.207384 3 N s 184 -5.898644 7 N s 14 -4.870572 1 C s 101 4.550183 4 C s 99 -3.066940 4 C py 73 -2.750641 3 N px 130 2.733172 5 O s Vector 89 Occ=0.000000D+00 E= 8.458810D-01 MO Center= 5.0D-01, -1.6D-01, 1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.373828 1 C s 159 12.413602 6 N s 188 -9.233392 7 N s 14 6.568463 1 C s 155 -5.895112 6 N s 73 -5.755078 3 N px 160 -4.914254 6 N px 101 -4.701193 4 C s 216 -4.557689 9 H s 72 -3.685290 3 N s Vector 90 Occ=0.000000D+00 E= 8.515447D-01 MO Center= 1.2D-01, -3.3D-01, 2.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.829385 7 N s 184 -7.981657 7 N s 159 -6.608857 6 N s 72 -5.444183 3 N s 73 -5.002096 3 N px 97 4.350078 4 C s 10 4.008227 1 C s 101 3.824506 4 C s 14 -3.440404 1 C s 216 -3.322364 9 H s Vector 91 Occ=0.000000D+00 E= 8.584317D-01 MO Center= 5.2D-01, -6.6D-02, 9.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.415400 6 N s 188 -8.457253 7 N s 97 -4.511103 4 C s 101 -4.321620 4 C s 14 3.842129 1 C s 160 -3.769864 6 N px 72 -3.069267 3 N s 68 2.871399 3 N s 161 -2.874414 6 N py 155 -2.783687 6 N s Vector 92 Occ=0.000000D+00 E= 8.843645D-01 MO Center= 3.6D-02, -6.1D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -8.907668 6 N s 155 8.550020 6 N s 101 7.386366 4 C s 188 6.522358 7 N s 14 -5.964540 1 C s 16 -5.141181 1 C py 184 -4.501908 7 N s 186 -4.080652 7 N py 97 -4.024872 4 C s 190 3.932396 7 N py Vector 93 Occ=0.000000D+00 E= 9.340979D-01 MO Center= -8.8D-02, -3.7D-01, -3.3D-03, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.211194 6 N s 184 -12.188958 7 N s 159 -9.166944 6 N s 101 8.082978 4 C s 188 7.228942 7 N s 14 -7.133329 1 C s 10 5.855207 1 C s 16 -5.181749 1 C py 98 -4.600375 4 C px 11 3.419945 1 C px Vector 94 Occ=0.000000D+00 E= 9.466522D-01 MO Center= -1.5D-01, -3.2D-01, -9.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.996362 7 N s 10 -5.293515 1 C s 11 -3.772908 1 C px 43 -3.714785 2 O s 68 3.668400 3 N s 12 -3.264973 1 C py 155 -3.280967 6 N s 185 -2.326802 7 N px 73 2.192952 3 N px 39 2.115036 2 O s Vector 95 Occ=0.000000D+00 E= 9.631955D-01 MO Center= -4.6D-02, -2.3D-01, 7.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.636412 7 N s 188 -8.176197 7 N s 43 -6.502983 2 O s 12 -6.008161 1 C py 159 5.586841 6 N s 155 -5.123761 6 N s 130 4.956242 5 O s 99 -3.843399 4 C py 161 -3.266335 6 N py 11 -3.067907 1 C px Vector 96 Occ=0.000000D+00 E= 9.684459D-01 MO Center= 7.4D-01, -5.1D-01, 6.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.273356 6 N s 188 -15.732943 7 N s 155 -8.229295 6 N s 10 7.372246 1 C s 14 7.294481 1 C s 101 -6.846227 4 C s 99 -6.135704 4 C py 68 -5.907505 3 N s 190 -5.822228 7 N py 16 4.825055 1 C py Vector 97 Occ=0.000000D+00 E= 9.939773D-01 MO Center= -1.8D-01, -8.7D-02, 3.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.940862 4 C s 10 6.494026 1 C s 184 -6.067301 7 N s 68 -5.812160 3 N s 99 -5.031254 4 C py 69 -4.633505 3 N px 155 -4.365716 6 N s 11 3.082273 1 C px 72 -2.692169 3 N s 39 -2.653380 2 O s Vector 98 Occ=0.000000D+00 E= 1.037661D+00 MO Center= -4.4D-01, -2.5D-01, -5.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.675349 1 C s 97 4.728885 4 C s 155 -4.640923 6 N s 184 -4.517518 7 N s 69 -4.456492 3 N px 68 -3.808304 3 N s 43 -3.157067 2 O s 72 -3.171306 3 N s 101 2.883635 4 C s 126 -2.078271 5 O s Vector 99 Occ=0.000000D+00 E= 1.050050D+00 MO Center= -1.8D-01, -4.0D-02, 1.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.610928 4 C s 43 -4.757689 2 O s 39 4.422857 2 O s 101 3.788381 4 C s 99 -3.769109 4 C py 68 -3.399132 3 N s 188 3.296744 7 N s 126 3.235229 5 O s 155 -3.218953 6 N s 10 2.334322 1 C s Vector 100 Occ=0.000000D+00 E= 1.079335D+00 MO Center= -1.3D-02, 9.2D-01, 5.8D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.159239 4 C py 130 -5.734548 5 O s 69 3.990462 3 N px 68 3.624749 3 N s 126 -3.061202 5 O s 128 2.936148 5 O py 160 -2.602201 6 N px 43 -2.409902 2 O s 159 2.397320 6 N s 103 2.202907 4 C py Vector 101 Occ=0.000000D+00 E= 1.094644D+00 MO Center= -1.0D-01, -3.5D-01, -1.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -6.185527 7 N s 188 -6.136231 7 N s 68 5.987288 3 N s 156 -5.879461 6 N px 159 5.878483 6 N s 97 -4.894131 4 C s 99 4.238361 4 C py 155 3.608885 6 N s 11 3.518403 1 C px 225 3.160885 10 H s Vector 102 Occ=0.000000D+00 E= 1.105924D+00 MO Center= -7.4D-01, -8.6D-01, -2.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.709876 2 O s 101 -7.326648 4 C s 188 -7.158501 7 N s 16 6.168565 1 C py 14 5.514694 1 C s 159 4.625288 6 N s 184 -3.676866 7 N s 11 3.424505 1 C px 12 3.094167 1 C py 103 2.936116 4 C py Vector 103 Occ=0.000000D+00 E= 1.110215D+00 MO Center= -3.3D-01, -2.8D-01, -2.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.788706 7 N s 10 -5.531948 1 C s 97 4.710929 4 C s 69 4.603602 3 N px 101 -3.333089 4 C s 14 3.022754 1 C s 215 2.653586 9 H s 16 2.519224 1 C py 155 -2.434680 6 N s 185 -2.308334 7 N px Vector 104 Occ=0.000000D+00 E= 1.155281D+00 MO Center= -6.5D-01, -7.9D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.938769 1 C s 184 -2.655024 7 N s 14 2.209223 1 C s 42 2.028201 2 O pz 72 -1.940976 3 N s 39 1.836712 2 O s 159 1.659497 6 N s 12 1.463844 1 C py 69 -1.415476 3 N px 101 -1.397116 4 C s Vector 105 Occ=0.000000D+00 E= 1.178798D+00 MO Center= -4.1D-01, 6.2D-01, -3.8D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.450399 7 N s 39 7.230940 2 O s 11 4.804914 1 C px 12 4.618645 1 C py 130 -3.719639 5 O s 126 3.101567 5 O s 10 2.762405 1 C s 226 -2.148011 10 H s 97 2.067266 4 C s 14 1.883103 1 C s Vector 106 Occ=0.000000D+00 E= 1.197718D+00 MO Center= -1.1D-01, 1.8D-01, -6.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.945866 4 C s 184 8.789334 7 N s 68 -7.522010 3 N s 10 -6.824712 1 C s 155 -5.689412 6 N s 11 -5.424540 1 C px 99 -5.188544 4 C py 188 3.335301 7 N s 159 -2.790170 6 N s 69 -2.770078 3 N px Vector 107 Occ=0.000000D+00 E= 1.218003D+00 MO Center= -9.2D-02, 3.1D-01, 5.9D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.866213 1 C s 68 -3.984434 3 N s 97 3.892134 4 C s 157 -2.968050 6 N py 41 -1.915715 2 O py 74 1.790657 3 N py 11 -1.778979 1 C px 12 1.706319 1 C py 6 -1.644169 1 C s 102 1.622532 4 C px Vector 108 Occ=0.000000D+00 E= 1.225799D+00 MO Center= -3.6D-01, 1.6D+00, 2.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -6.702698 4 C s 68 6.243090 3 N s 184 -3.289873 7 N s 155 2.916006 6 N s 11 2.714513 1 C px 156 -2.413800 6 N px 12 -2.034869 1 C py 126 1.863947 5 O s 10 -1.767387 1 C s 129 1.753823 5 O pz Vector 109 Occ=0.000000D+00 E= 1.251683D+00 MO Center= -1.7D-01, 1.7D+00, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.102739 4 C s 188 4.638503 7 N s 126 -4.137105 5 O s 101 3.582531 4 C s 14 -3.139168 1 C s 157 -3.028862 6 N py 72 -2.593031 3 N s 127 -2.467487 5 O px 159 -2.407621 6 N s 39 2.222986 2 O s Vector 110 Occ=0.000000D+00 E= 1.262362D+00 MO Center= 1.2D-01, 7.8D-04, 7.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -5.158082 3 N s 184 5.139207 7 N s 10 5.015253 1 C s 11 -3.998279 1 C px 155 -3.650982 6 N s 97 3.534036 4 C s 72 -2.492819 3 N s 41 -1.802895 2 O py 39 -1.613694 2 O s 156 1.582169 6 N px Vector 111 Occ=0.000000D+00 E= 1.296497D+00 MO Center= -4.5D-01, -1.3D-02, -8.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.783258 2 O s 126 -7.418173 5 O s 12 7.354869 1 C py 159 -6.423600 6 N s 11 6.069464 1 C px 188 5.091688 7 N s 98 -5.013431 4 C px 155 4.884835 6 N s 68 -4.737124 3 N s 184 -4.718678 7 N s Vector 112 Occ=0.000000D+00 E= 1.329682D+00 MO Center= 1.6D-01, -4.8D-03, 9.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 13.877191 1 C s 97 -11.832246 4 C s 159 11.074956 6 N s 188 -9.338121 7 N s 184 8.909456 7 N s 157 6.491163 6 N py 68 -5.231823 3 N s 155 -4.977693 6 N s 12 4.801302 1 C py 72 -4.804638 3 N s Vector 113 Occ=0.000000D+00 E= 1.348320D+00 MO Center= -2.6D-01, -2.3D-01, -3.8D-04, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 9.521226 1 C py 184 -6.971265 7 N s 126 -6.631188 5 O s 39 6.114587 2 O s 70 5.374369 3 N py 99 5.175794 4 C py 157 -4.274290 6 N py 68 -3.769083 3 N s 97 -3.482889 4 C s 98 3.426430 4 C px Vector 114 Occ=0.000000D+00 E= 1.375771D+00 MO Center= 4.1D-02, -2.6D-02, -1.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.172075 4 C s 126 -2.748708 5 O s 184 -2.713475 7 N s 39 2.643862 2 O s 159 -1.850857 6 N s 157 -1.824655 6 N py 160 1.696428 6 N px 12 1.650901 1 C py 99 1.296354 4 C py 188 1.157293 7 N s Vector 115 Occ=0.000000D+00 E= 1.385255D+00 MO Center= -1.4D-01, -1.3D+00, 1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.557279 7 N s 39 -2.791137 2 O s 206 2.693038 8 H s 10 -2.675710 1 C s 157 2.439441 6 N py 11 -2.293981 1 C px 188 1.820445 7 N s 69 1.543052 3 N px 99 1.377632 4 C py 41 -1.197277 2 O py Vector 116 Occ=0.000000D+00 E= 1.431500D+00 MO Center= 1.2D-01, 1.0D-01, -1.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 15.036448 1 C s 99 9.103303 4 C py 97 8.993496 4 C s 126 -7.645367 5 O s 68 6.107614 3 N s 6 -5.370679 1 C s 130 -4.966369 5 O s 101 4.584809 4 C s 27 -4.558930 1 C dyy 39 4.559258 2 O s Vector 117 Occ=0.000000D+00 E= 1.448217D+00 MO Center= -3.4D-01, 2.7D-01, -1.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 -5.331122 9 H s 10 5.214875 1 C s 155 -5.228052 6 N s 99 -4.135844 4 C py 69 -4.024599 3 N px 73 -4.022667 3 N px 98 3.486642 4 C px 226 3.416007 10 H s 126 3.356527 5 O s 215 -3.183310 9 H s Vector 118 Occ=0.000000D+00 E= 1.458443D+00 MO Center= -6.8D-01, 2.4D-01, -1.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 9.178614 4 C py 126 -8.435780 5 O s 156 -5.199810 6 N px 155 5.023691 6 N s 68 4.849086 3 N s 159 3.966406 6 N s 216 -3.915672 9 H s 72 3.378270 3 N s 130 -3.293301 5 O s 39 -3.168994 2 O s Vector 119 Occ=0.000000D+00 E= 1.490109D+00 MO Center= 2.9D-02, 1.1D-01, 3.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.734401 5 O s 159 -6.702497 6 N s 155 -5.829473 6 N s 99 -5.262943 4 C py 184 4.747179 7 N s 98 4.569134 4 C px 10 -2.982361 1 C s 39 -2.946259 2 O s 11 -2.550799 1 C px 156 2.348827 6 N px Vector 120 Occ=0.000000D+00 E= 1.521754D+00 MO Center= 2.4D-01, 5.3D-01, -4.8D-05, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.281490 7 N s 97 5.136640 4 C s 157 4.030429 6 N py 126 3.656006 5 O s 93 -3.015681 4 C s 114 -2.940195 4 C dyy 186 2.733101 7 N py 12 -2.717077 1 C py 156 -2.511172 6 N px 70 -2.398669 3 N py Vector 121 Occ=0.000000D+00 E= 1.548222D+00 MO Center= -1.2D-01, 9.5D-01, -1.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.570292 4 C s 101 7.587096 4 C s 159 -6.852146 6 N s 72 -6.630847 3 N s 93 -6.619673 4 C s 126 6.395873 5 O s 111 -5.551529 4 C dxx 70 5.490229 3 N py 188 5.343213 7 N s 10 5.119845 1 C s Vector 122 Occ=0.000000D+00 E= 1.569846D+00 MO Center= 8.5D-03, -3.1D-01, 1.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.156568 1 C s 72 -5.540239 3 N s 14 5.358042 1 C s 24 -4.489952 1 C dxx 6 -4.199120 1 C s 70 -4.024812 3 N py 68 -4.002641 3 N s 98 -3.768329 4 C px 97 3.557843 4 C s 27 -3.040012 1 C dyy Vector 123 Occ=0.000000D+00 E= 1.579587D+00 MO Center= -7.2D-02, -4.7D-03, -5.7D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.139082 4 C s 68 -10.316424 3 N s 99 -9.156161 4 C py 69 -8.816282 3 N px 156 6.921358 6 N px 155 -6.143229 6 N s 72 -5.676441 3 N s 10 5.424082 1 C s 12 4.981898 1 C py 215 -4.913560 9 H s Vector 124 Occ=0.000000D+00 E= 1.598176D+00 MO Center= -2.1D-01, 2.9D-01, -1.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.504909 6 N s 97 -6.575208 4 C s 99 6.182628 4 C py 156 -5.378513 6 N px 126 -5.330247 5 O s 159 4.478688 6 N s 188 -4.401686 7 N s 98 -3.695603 4 C px 68 2.964431 3 N s 225 2.738648 10 H s Vector 125 Occ=0.000000D+00 E= 1.634179D+00 MO Center= 1.6D-01, -1.8D-01, 1.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.162161 6 N s 184 4.128324 7 N s 14 -3.251611 1 C s 10 -3.149793 1 C s 101 2.996886 4 C s 156 -2.314961 6 N px 159 -2.227171 6 N s 188 2.131907 7 N s 157 2.061110 6 N py 70 1.958423 3 N py Vector 126 Occ=0.000000D+00 E= 1.656803D+00 MO Center= 5.3D-02, 6.8D-02, 5.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.178977 3 N s 69 4.341149 3 N px 184 -4.110460 7 N s 155 -3.948579 6 N s 11 3.841400 1 C px 39 3.215049 2 O s 72 2.889968 3 N s 99 2.884141 4 C py 126 -2.881029 5 O s 10 -2.815471 1 C s Vector 127 Occ=0.000000D+00 E= 1.720966D+00 MO Center= 5.3D-01, 9.9D-02, 4.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.430680 7 N s 126 1.588983 5 O s 202 -1.570439 7 N dyz 11 -1.532401 1 C px 173 -1.510655 6 N dyz 188 1.410093 7 N s 10 -1.334418 1 C s 99 -1.283407 4 C py 187 -1.263032 7 N pz 171 -1.190678 6 N dxz Vector 128 Occ=0.000000D+00 E= 1.740549D+00 MO Center= -1.3D-01, 1.3D+00, -5.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.544417 3 N s 12 -6.362477 1 C py 69 5.615819 3 N px 10 -4.329160 1 C s 39 -3.923579 2 O s 72 3.750006 3 N s 184 3.738358 7 N s 156 -3.052847 6 N px 215 2.959106 9 H s 97 -2.530254 4 C s Vector 129 Occ=0.000000D+00 E= 1.820250D+00 MO Center= 3.1D-02, -3.9D-02, 1.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.968613 3 N s 97 -7.064820 4 C s 10 -4.779393 1 C s 184 3.232042 7 N s 69 2.903257 3 N px 70 -2.859041 3 N py 157 2.736803 6 N py 98 -2.421487 4 C px 159 2.369056 6 N s 64 -2.179804 3 N s Vector 130 Occ=0.000000D+00 E= 1.841491D+00 MO Center= -5.4D-01, -4.1D-01, -2.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -3.365338 6 N s 159 -3.373990 6 N s 97 3.314791 4 C s 101 3.143819 4 C s 14 -2.211987 1 C s 83 2.106271 3 N dxy 98 1.882345 4 C px 188 1.759869 7 N s 184 1.589047 7 N s 70 1.504951 3 N py Vector 131 Occ=0.000000D+00 E= 1.891464D+00 MO Center= 1.7D-01, -1.1D-01, 2.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.509581 7 N s 10 -9.974331 1 C s 68 5.631095 3 N s 11 -5.328510 1 C px 14 -5.219044 1 C s 69 5.019863 3 N px 97 -4.146829 4 C s 12 -4.097455 1 C py 101 4.109647 4 C s 185 -4.091098 7 N px Vector 132 Occ=0.000000D+00 E= 1.934086D+00 MO Center= 3.9D-01, -5.4D-01, 8.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.509108 7 N s 155 -8.784635 6 N s 186 6.235286 7 N py 10 -5.362181 1 C s 157 5.301089 6 N py 188 -4.577680 7 N s 159 4.141239 6 N s 12 -3.814980 1 C py 101 -3.653930 4 C s 180 -3.596637 7 N s Vector 133 Occ=0.000000D+00 E= 1.961844D+00 MO Center= -5.2D-02, 2.8D-01, -9.2D-04, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.883947 3 N s 155 5.427219 6 N s 184 2.766335 7 N s 12 -2.592565 1 C py 87 -2.378197 3 N dzz 97 -2.331391 4 C s 72 -1.968653 3 N s 64 -1.850178 3 N s 159 -1.857855 6 N s 215 -1.849784 9 H s Vector 134 Occ=0.000000D+00 E= 1.984707D+00 MO Center= -2.0D-01, 4.5D-01, -6.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.482645 3 N s 155 7.407558 6 N s 184 -3.499491 7 N s 39 2.205039 2 O s 99 2.142841 4 C py 97 -2.130192 4 C s 11 1.867700 1 C px 215 -1.846609 9 H s 113 -1.824997 4 C dxz 156 -1.804093 6 N px Vector 135 Occ=0.000000D+00 E= 2.020460D+00 MO Center= 2.6D-01, -2.7D-01, 5.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.255422 7 N s 11 -6.173356 1 C px 155 -5.604895 6 N s 185 -5.289785 7 N px 188 3.539832 7 N s 10 -3.469914 1 C s 98 3.206160 4 C px 159 -2.973409 6 N s 156 2.669167 6 N px 157 -2.161029 6 N py Vector 136 Occ=0.000000D+00 E= 2.035793D+00 MO Center= 2.5D-01, 2.2D-01, 1.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 17.018560 6 N s 159 -11.923245 6 N s 68 -8.710989 3 N s 188 6.344318 7 N s 72 5.410434 3 N s 101 5.217854 4 C s 184 -4.607504 7 N s 14 -4.318102 1 C s 225 -3.906397 10 H s 160 3.845205 6 N px Vector 137 Occ=0.000000D+00 E= 2.057687D+00 MO Center= -3.3D-01, -1.0D+00, -3.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.967755 6 N s 155 -4.184137 6 N s 184 -4.010950 7 N s 188 -3.111958 7 N s 28 -2.326448 1 C dyz 10 2.132940 1 C s 225 1.853374 10 H s 69 -1.723407 3 N px 185 1.721706 7 N px 73 -1.683702 3 N px Vector 138 Occ=0.000000D+00 E= 2.127747D+00 MO Center= 6.5D-02, -4.1D-01, 3.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.182819 7 N s 10 -3.479999 1 C s 99 3.408112 4 C py 215 3.192241 9 H s 39 -2.876715 2 O s 72 2.680205 3 N s 201 -2.516646 7 N dyy 205 2.358703 8 H s 82 -2.302308 3 N dxx 130 -2.266744 5 O s Vector 139 Occ=0.000000D+00 E= 2.133830D+00 MO Center= 1.9D-01, 3.6D-01, -5.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 5.769931 4 C dyy 159 5.452052 6 N s 215 5.201761 9 H s 188 -4.748538 7 N s 225 4.433904 10 H s 72 3.956764 3 N s 126 -3.801584 5 O s 12 -3.342708 1 C py 39 -3.056672 2 O s 82 -3.066429 3 N dxx Vector 140 Occ=0.000000D+00 E= 2.167808D+00 MO Center= -5.1D-01, -1.0D+00, -9.6D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.905626 2 O s 205 -5.171389 8 H s 68 4.304831 3 N s 40 3.203091 2 O px 27 -2.868225 1 C dyy 184 2.581618 7 N s 25 -2.121542 1 C dxy 114 2.067063 4 C dyy 10 -1.879129 1 C s 42 1.876254 2 O pz Vector 141 Occ=0.000000D+00 E= 2.212398D+00 MO Center= 3.5D-01, -7.4D-01, 5.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.462026 7 N s 188 -10.133900 7 N s 155 -6.378905 6 N s 159 5.918907 6 N s 68 -4.681199 3 N s 25 4.088537 1 C dxy 180 -3.516553 7 N s 14 3.446976 1 C s 198 -3.172228 7 N dxx 203 -3.010284 7 N dzz Vector 142 Occ=0.000000D+00 E= 2.227958D+00 MO Center= 4.8D-02, 1.0D+00, 1.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.643909 7 N s 188 -4.707030 7 N s 14 2.849989 1 C s 115 -2.431018 4 C dyz 101 -2.075743 4 C s 159 1.996075 6 N s 99 -1.798005 4 C py 144 -1.782942 5 O dyz 203 -1.695824 7 N dzz 198 -1.671568 7 N dxx Vector 143 Occ=0.000000D+00 E= 2.252356D+00 MO Center= 3.4D-02, 4.9D-02, 8.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.107632 7 N s 215 3.437887 9 H s 155 -3.379758 6 N s 12 -3.300038 1 C py 43 -3.137464 2 O s 225 2.975872 10 H s 205 -2.803582 8 H s 41 -2.506317 2 O py 11 -2.470603 1 C px 114 2.426761 4 C dyy Vector 144 Occ=0.000000D+00 E= 2.358593D+00 MO Center= -2.3D-01, -6.1D-01, 2.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.446301 6 N s 159 -5.164472 6 N s 205 -4.552845 8 H s 39 3.879057 2 O s 188 3.403380 7 N s 215 2.867943 9 H s 70 -2.630268 3 N py 25 2.573512 1 C dxy 69 2.313903 3 N px 101 2.249572 4 C s Vector 145 Occ=0.000000D+00 E= 2.395985D+00 MO Center= 3.2D-03, 3.4D-01, 1.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.549871 6 N s 215 5.230185 9 H s 225 -4.569840 10 H s 82 -3.935497 3 N dxx 188 -3.736342 7 N s 72 -3.708068 3 N s 112 3.662616 4 C dxy 39 -3.449756 2 O s 169 3.415526 6 N dxx 64 -3.103067 3 N s Vector 146 Occ=0.000000D+00 E= 2.537027D+00 MO Center= -1.7D-01, -9.6D-01, 6.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.077248 2 O s 225 -4.028948 10 H s 12 3.826014 1 C py 41 3.184240 2 O py 156 2.756822 6 N px 157 2.725930 6 N py 11 2.410830 1 C px 6 -2.334931 1 C s 27 -2.257554 1 C dyy 215 2.262318 9 H s Vector 147 Occ=0.000000D+00 E= 2.602476D+00 MO Center= -4.6D-01, -1.3D+00, 6.4D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.403871 2 O s 25 -3.991656 1 C dxy 12 3.308367 1 C py 205 -2.506798 8 H s 14 2.391936 1 C s 41 2.351996 2 O py 24 -2.312127 1 C dxx 6 -2.057777 1 C s 101 -2.006118 4 C s 184 1.830960 7 N s Vector 148 Occ=0.000000D+00 E= 2.670543D+00 MO Center= 3.1D-02, 1.3D+00, -4.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.000616 4 C dxy 159 -3.304063 6 N s 25 2.862238 1 C dxy 188 2.616148 7 N s 155 2.343528 6 N s 14 -2.291289 1 C s 101 2.223623 4 C s 126 2.025508 5 O s 172 -1.927153 6 N dyy 141 1.666773 5 O dxy Vector 149 Occ=0.000000D+00 E= 2.709590D+00 MO Center= -2.8D-01, 1.9D+00, -9.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.719771 5 O s 99 -6.991213 4 C py 128 -6.158402 5 O py 39 -5.926002 2 O s 184 4.991256 7 N s 12 -4.800539 1 C py 93 -4.457882 4 C s 155 -4.077737 6 N s 114 -3.990603 4 C dyy 97 -3.672657 4 C s Vector 150 Occ=0.000000D+00 E= 2.783490D+00 MO Center= -6.2D-01, -1.9D+00, 1.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.826477 4 C s 39 3.141567 2 O s 68 -3.073921 3 N s 10 2.972102 1 C s 16 -2.847855 1 C py 43 -2.846773 2 O s 14 -2.663915 1 C s 188 2.469511 7 N s 159 -1.706732 6 N s 24 -1.515696 1 C dxx Vector 151 Occ=0.000000D+00 E= 2.892589D+00 MO Center= -2.0D-01, -2.8D-01, -5.3D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.541366 1 C pz 5 -1.081991 1 C pz 39 -1.024449 2 O s 96 1.021736 4 C pz 160 -0.989330 6 N px 97 -0.812722 4 C s 226 0.781353 10 H s 92 -0.729448 4 C pz 99 0.624559 4 C py 13 -0.578752 1 C pz Vector 152 Occ=0.000000D+00 E= 2.925320D+00 MO Center= -2.2D-01, 4.3D-01, -5.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.267828 4 C s 14 -1.562366 1 C s 96 -1.560564 4 C pz 16 -1.405671 1 C py 68 -1.268521 3 N s 9 1.081421 1 C pz 92 1.055714 4 C pz 159 -0.974036 6 N s 188 0.890849 7 N s 97 0.799090 4 C s Vector 153 Occ=0.000000D+00 E= 3.078802D+00 MO Center= 1.7D-01, 5.5D-01, -1.0D-04, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.974576 7 N s 69 4.696139 3 N px 215 4.701751 9 H s 225 -4.693389 10 H s 159 -4.053879 6 N s 156 4.004447 6 N px 188 2.719287 7 N s 11 -2.444912 1 C px 72 1.822682 3 N s 112 -1.785970 4 C dxy Vector 154 Occ=0.000000D+00 E= 3.198144D+00 MO Center= -5.0D-01, 1.1D+00, -9.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.320097 5 O s 39 4.212262 2 O s 43 -2.811897 2 O s 99 -2.426604 4 C py 143 -2.394563 5 O dyy 140 -2.276539 5 O dxx 145 -2.259563 5 O dzz 130 -2.135353 5 O s 155 -2.030270 6 N s 14 1.548447 1 C s Vector 155 Occ=0.000000D+00 E= 3.225058D+00 MO Center= -3.5D-01, 3.2D-01, -4.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 3.724173 3 N px 72 3.729920 3 N s 114 -3.562377 4 C dyy 39 3.111389 2 O s 184 -2.678676 7 N s 215 2.681371 9 H s 99 2.448101 4 C py 27 -2.048935 1 C dyy 43 -1.918567 2 O s 155 1.900549 6 N s Vector 156 Occ=0.000000D+00 E= 3.232188D+00 MO Center= -6.5D-01, -7.0D-01, -4.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.433392 2 O s 126 -6.963238 5 O s 12 3.208862 1 C py 184 -2.719628 7 N s 43 -2.458256 2 O s 188 2.418507 7 N s 159 -2.327710 6 N s 58 -2.223881 2 O dzz 53 -2.198721 2 O dxx 101 2.180305 4 C s Vector 157 Occ=0.000000D+00 E= 3.271788D+00 MO Center= -1.3D-01, -4.9D-02, -3.6D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.185315 7 N s 126 2.247641 5 O s 10 -1.841726 1 C s 99 -1.352489 4 C py 20 -1.300436 1 C dxz 155 -1.157425 6 N s 107 1.110029 4 C dxz 12 -1.079685 1 C py 11 -0.982579 1 C px 157 0.938824 6 N py Vector 158 Occ=0.000000D+00 E= 3.304185D+00 MO Center= -1.6D-01, 5.0D-01, -5.2D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.702587 5 O s 184 2.452381 7 N s 99 -1.876466 4 C py 72 -1.564523 3 N s 155 -1.557541 6 N s 156 1.503295 6 N px 225 -1.372893 10 H s 68 -1.259533 3 N s 107 -1.254919 4 C dxz 39 -1.215065 2 O s Vector 159 Occ=0.000000D+00 E= 3.366065D+00 MO Center= -2.2D-01, 4.3D-02, -3.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.855817 1 C s 68 -2.672294 3 N s 126 2.472932 5 O s 72 -2.101199 3 N s 39 -2.087554 2 O s 157 2.072939 6 N py 99 -1.850379 4 C py 184 1.795115 7 N s 69 -1.771552 3 N px 155 -1.772308 6 N s Vector 160 Occ=0.000000D+00 E= 3.395249D+00 MO Center= -3.2D-01, 2.5D-02, -4.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.496335 4 C s 184 5.145499 7 N s 155 -4.701901 6 N s 68 -4.580725 3 N s 99 -4.522823 4 C py 11 -2.970872 1 C px 10 -2.844032 1 C s 69 -1.880933 3 N px 130 1.867587 5 O s 126 1.819251 5 O s Vector 161 Occ=0.000000D+00 E= 3.429722D+00 MO Center= -2.1D-01, 2.8D-01, -2.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.981618 1 C s 155 -1.666472 6 N s 97 1.443434 4 C s 68 -1.350174 3 N s 25 -1.316118 1 C dxy 109 -1.218098 4 C dyz 39 1.208204 2 O s 12 1.077866 1 C py 115 0.958351 4 C dyz 26 0.925654 1 C dxz Vector 162 Occ=0.000000D+00 E= 3.435008D+00 MO Center= -1.2D-01, -1.7D-03, -1.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.755304 1 C s 184 -3.411574 7 N s 97 3.128361 4 C s 126 -3.040781 5 O s 68 -2.646477 3 N s 39 2.447560 2 O s 159 -1.918364 6 N s 12 1.823008 1 C py 114 1.574000 4 C dyy 101 1.475843 4 C s Vector 163 Occ=0.000000D+00 E= 3.469127D+00 MO Center= -1.8D-01, 3.7D-01, -5.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.599165 6 N s 126 -2.295187 5 O s 184 -2.122970 7 N s 97 -2.063312 4 C s 156 -2.066899 6 N px 98 -1.953626 4 C px 99 1.865120 4 C py 112 1.755110 4 C dxy 114 1.193479 4 C dyy 225 1.185469 10 H s Vector 164 Occ=0.000000D+00 E= 3.529105D+00 MO Center= -2.1D-01, 4.6D-01, -5.6D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.084704 3 N s 112 -2.786944 4 C dxy 69 2.723670 3 N px 97 -2.721604 4 C s 99 2.436900 4 C py 98 2.068307 4 C px 94 2.000213 4 C px 72 1.886392 3 N s 70 1.641499 3 N py 27 -1.630733 1 C dyy Vector 165 Occ=0.000000D+00 E= 3.575833D+00 MO Center= 2.8D-02, 2.9D-02, 8.9D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.940718 1 C s 72 -3.767847 3 N s 69 -3.256963 3 N px 155 -3.220107 6 N s 68 -2.887186 3 N s 215 -2.730180 9 H s 159 2.333764 6 N s 126 2.286539 5 O s 70 1.938530 3 N py 225 1.897360 10 H s Vector 166 Occ=0.000000D+00 E= 3.598505D+00 MO Center= -2.2D-01, -2.7D-02, -3.6D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.180487 4 C s 10 -3.539005 1 C s 155 -2.800195 6 N s 70 -2.675990 3 N py 99 -2.578718 4 C py 39 -2.374718 2 O s 215 -2.112280 9 H s 188 2.000345 7 N s 72 -1.985014 3 N s 126 1.765412 5 O s Vector 167 Occ=0.000000D+00 E= 3.653850D+00 MO Center= 1.4D-01, -2.2D-01, 4.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.218513 2 O s 184 -4.159768 7 N s 155 2.655225 6 N s 11 2.079021 1 C px 185 2.028004 7 N px 126 -1.953404 5 O s 25 -1.910871 1 C dxy 7 1.855351 1 C px 159 1.743422 6 N s 41 1.532056 2 O py Vector 168 Occ=0.000000D+00 E= 3.685340D+00 MO Center= -1.8D-01, -4.1D-02, -1.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.451125 1 C s 184 -4.236769 7 N s 126 -3.964055 5 O s 188 -3.566848 7 N s 159 3.542673 6 N s 215 -2.695613 9 H s 155 2.262570 6 N s 12 2.227049 1 C py 72 -2.030888 3 N s 39 2.020140 2 O s Vector 169 Occ=0.000000D+00 E= 3.699551D+00 MO Center= -6.9D-03, -2.5D-02, -3.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.599866 2 O s 184 -3.312583 7 N s 155 2.164773 6 N s 8 1.821980 1 C py 25 -1.651133 1 C dxy 97 -1.626867 4 C s 11 1.562004 1 C px 156 -1.404659 6 N px 185 1.398587 7 N px 10 -1.230145 1 C s Vector 170 Occ=0.000000D+00 E= 3.784212D+00 MO Center= -4.0D-01, 3.3D-01, -7.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.906348 5 O s 99 -1.778439 4 C py 68 -1.665478 3 N s 97 1.475433 4 C s 69 -1.278357 3 N px 155 -1.088627 6 N s 128 -0.872652 5 O py 115 -0.852091 4 C dyz 95 -0.817578 4 C py 10 0.768069 1 C s Vector 171 Occ=0.000000D+00 E= 3.789093D+00 MO Center= -3.7D-01, -2.2D+00, 3.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.908417 6 N s 10 2.542706 1 C s 188 -2.429670 7 N s 12 2.152781 1 C py 39 1.895688 2 O s 68 -1.718357 3 N s 190 -1.494180 7 N py 25 -1.474194 1 C dxy 184 -1.320506 7 N s 16 1.254347 1 C py Vector 172 Occ=0.000000D+00 E= 3.833597D+00 MO Center= -4.1D-02, 5.7D-02, -1.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.551012 3 N s 97 -5.099332 4 C s 99 4.764771 4 C py 155 4.396665 6 N s 69 4.238359 3 N px 126 -3.951320 5 O s 10 -3.652357 1 C s 72 3.438537 3 N s 156 -2.421481 6 N px 12 -2.118450 1 C py Vector 173 Occ=0.000000D+00 E= 3.914070D+00 MO Center= 4.1D-01, 4.0D-01, 2.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.629741 7 N s 97 2.786896 4 C s 39 -2.479251 2 O s 188 2.251038 7 N s 10 -2.184147 1 C s 12 -1.995987 1 C py 111 -1.806282 4 C dxx 226 -1.728768 10 H s 93 -1.640061 4 C s 112 -1.611947 4 C dxy Vector 174 Occ=0.000000D+00 E= 3.969624D+00 MO Center= 1.0D+00, -9.4D-02, 1.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.901303 4 C s 184 1.505533 7 N s 99 -1.420651 4 C py 155 -1.330712 6 N s 68 -1.301609 3 N s 156 1.261328 6 N px 126 1.216503 5 O s 159 -1.192875 6 N s 183 -1.136277 7 N pz 157 1.094528 6 N py Vector 175 Occ=0.000000D+00 E= 4.022208D+00 MO Center= -4.9D-01, -1.6D+00, 2.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.859295 3 N s 184 -3.034912 7 N s 155 2.568824 6 N s 99 2.036266 4 C py 11 1.834138 1 C px 12 -1.754684 1 C py 69 1.538087 3 N px 97 -1.460204 4 C s 188 -1.413395 7 N s 157 -1.219210 6 N py Vector 176 Occ=0.000000D+00 E= 4.057647D+00 MO Center= -6.3D-01, -4.7D-02, -8.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.181248 3 N s 39 -1.495637 2 O s 70 -1.278762 3 N py 216 1.226928 9 H s 12 -1.127498 1 C py 73 1.063142 3 N px 25 0.989013 1 C dxy 226 -0.991575 10 H s 67 0.961262 3 N pz 71 -0.906731 3 N pz Vector 177 Occ=0.000000D+00 E= 4.064450D+00 MO Center= -2.3D-01, -3.1D-01, 5.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.275424 1 C dxy 216 1.325726 9 H s 39 -1.220630 2 O s 226 -1.072824 10 H s 10 1.058064 1 C s 73 1.008305 3 N px 184 0.826862 7 N s 41 -0.813216 2 O py 156 0.810388 6 N px 8 -0.760834 1 C py Vector 178 Occ=0.000000D+00 E= 4.100220D+00 MO Center= 7.1D-01, 8.5D-02, 8.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.340980 3 N s 155 2.149663 6 N s 99 1.864284 4 C py 156 -1.690318 6 N px 126 -1.666934 5 O s 12 -1.478423 1 C py 98 -1.452311 4 C px 97 -1.310315 4 C s 158 -1.220344 6 N pz 154 1.040656 6 N pz Vector 179 Occ=0.000000D+00 E= 4.124522D+00 MO Center= 4.9D-01, 4.1D-01, 1.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 2.545895 6 N py 39 -2.071336 2 O s 98 -2.081451 4 C px 184 2.042228 7 N s 70 -1.988015 3 N py 25 1.960427 1 C dxy 12 -1.890939 1 C py 159 1.718570 6 N s 186 1.396557 7 N py 82 -1.223578 3 N dxx Vector 180 Occ=0.000000D+00 E= 4.186258D+00 MO Center= -5.9D-01, -1.0D+00, 1.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.024074 7 N s 99 -2.105906 4 C py 159 -2.107014 6 N s 72 -2.094711 3 N s 126 2.073617 5 O s 97 1.996638 4 C s 25 -1.906675 1 C dxy 188 1.505880 7 N s 10 -1.493222 1 C s 27 -1.347771 1 C dyy Vector 181 Occ=0.000000D+00 E= 4.214404D+00 MO Center= 5.3D-01, -4.5D-02, 8.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.770580 6 N s 68 4.496590 3 N s 99 2.935979 4 C py 69 2.667461 3 N px 156 -2.480038 6 N px 114 -2.445870 4 C dyy 95 1.918178 4 C py 93 -1.819065 4 C s 226 1.561831 10 H s 184 1.495309 7 N s Vector 182 Occ=0.000000D+00 E= 4.285248D+00 MO Center= -8.4D-01, -6.8D-01, 3.3D-04, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 2.743471 3 N py 11 -2.284921 1 C px 39 -2.162741 2 O s 10 1.958604 1 C s 83 1.407968 3 N dxy 98 1.372730 4 C px 72 -1.349288 3 N s 157 -1.320845 6 N py 68 -1.303168 3 N s 74 1.236282 3 N py Vector 183 Occ=0.000000D+00 E= 4.323222D+00 MO Center= 3.8D-01, 5.7D-01, 2.5D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.817272 4 C s 68 -5.183729 3 N s 69 -3.865580 3 N px 156 3.180547 6 N px 155 -2.983014 6 N s 99 -2.935999 4 C py 114 2.757004 4 C dyy 10 2.247899 1 C s 12 1.820403 1 C py 216 -1.699445 9 H s Vector 184 Occ=0.000000D+00 E= 4.868779D+00 MO Center= 1.0D-01, -8.3D-02, 1.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.320599 3 N dyz 196 0.898793 7 N dyz 86 -0.887451 3 N dyz 167 0.878124 6 N dyz 173 -0.767471 6 N dyz 202 -0.754471 7 N dyz 194 0.741303 7 N dxz 184 -0.545661 7 N s 200 -0.526038 7 N dxz 11 0.422861 1 C px Vector 185 Occ=0.000000D+00 E= 4.904591D+00 MO Center= 8.7D-01, -9.1D-02, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.532919 7 N s 6 -2.112163 1 C s 24 -1.683135 1 C dxx 27 -1.380580 1 C dyy 181 -1.273200 7 N px 185 -1.248512 7 N px 7 -1.162653 1 C px 198 1.066403 7 N dxx 165 -1.016341 6 N dxz 11 -0.990342 1 C px Vector 186 Occ=0.000000D+00 E= 4.911082D+00 MO Center= 8.3D-01, -3.4D-01, 9.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.709717 7 N s 6 2.615178 1 C s 24 2.061223 1 C dxx 27 1.702607 1 C dyy 185 1.688914 7 N px 181 1.550568 7 N px 198 -1.410496 7 N dxx 7 1.350779 1 C px 68 1.328499 3 N s 10 -1.289948 1 C s Vector 187 Occ=0.000000D+00 E= 4.952088D+00 MO Center= 6.6D-01, -6.4D-01, 1.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.627826 7 N dyz 202 -1.242069 7 N dyz 194 -0.824031 7 N dxz 80 -0.680035 3 N dyz 86 0.608629 3 N dyz 200 0.601805 7 N dxz 28 0.556372 1 C dyz 187 -0.468159 7 N pz 158 0.458064 6 N pz 78 -0.367710 3 N dxz Vector 188 Occ=0.000000D+00 E= 4.975476D+00 MO Center= -4.8D-02, -5.7D-02, -5.9D-04, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.786960 1 C s 184 -3.214925 7 N s 97 -2.980755 4 C s 155 2.529488 6 N s 93 1.683774 4 C s 66 -1.439038 3 N py 95 -1.340899 4 C py 186 -1.323471 7 N py 157 -1.235825 6 N py 83 -1.187805 3 N dxy Vector 189 Occ=0.000000D+00 E= 4.998477D+00 MO Center= 3.6D-01, 3.6D-01, 2.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 1.324962 6 N dyz 173 -1.055804 6 N dyz 80 -0.954713 3 N dyz 155 -0.893973 6 N s 86 0.872009 3 N dyz 184 0.859534 7 N s 159 0.831267 6 N s 68 -0.770880 3 N s 97 0.765578 4 C s 165 0.708642 6 N dxz Vector 190 Occ=0.000000D+00 E= 5.033837D+00 MO Center= -6.8D-01, 1.8D-02, -8.7D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.533858 3 N dxz 84 -1.404701 3 N dxz 188 0.887393 7 N s 159 -0.773709 6 N s 80 -0.705985 3 N dyz 28 0.672409 1 C dyz 39 -0.667470 2 O s 86 0.647782 3 N dyz 155 0.616112 6 N s 115 -0.521786 4 C dyz Vector 191 Occ=0.000000D+00 E= 5.077975D+00 MO Center= 5.8D-01, 7.4D-02, 6.8D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.265918 6 N dxz 171 -1.188738 6 N dxz 200 1.052624 7 N dxz 194 -1.040073 7 N dxz 188 -0.762943 7 N s 26 0.745403 1 C dxz 159 0.734343 6 N s 157 0.714722 6 N py 68 0.693293 3 N s 78 0.674618 3 N dxz Vector 192 Occ=0.000000D+00 E= 5.095555D+00 MO Center= 1.7D-01, 4.1D-01, 1.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.697911 3 N s 184 3.546353 7 N s 97 -2.412307 4 C s 188 -2.166597 7 N s 157 2.148206 6 N py 10 -1.949336 1 C s 159 1.957585 6 N s 186 1.758527 7 N py 126 1.425087 5 O s 155 -1.370191 6 N s Vector 193 Occ=0.000000D+00 E= 5.117536D+00 MO Center= -4.4D-01, -1.1D+00, 8.4D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.082038 3 N s 97 -1.938784 4 C s 155 1.892793 6 N s 10 -1.857320 1 C s 184 1.394112 7 N s 38 -0.992085 2 O pz 12 -0.874717 1 C py 34 0.805372 2 O pz 215 -0.778090 9 H s 188 0.752678 7 N s Vector 194 Occ=0.000000D+00 E= 5.125512D+00 MO Center= -3.2D-01, -1.2D-01, -3.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.588420 7 N s 10 -1.978570 1 C s 215 -1.572118 9 H s 68 -1.365918 3 N s 65 -1.207458 3 N px 69 -1.040620 3 N px 82 1.021181 3 N dxx 25 -0.997847 1 C dxy 93 0.925824 4 C s 11 -0.890820 1 C px Vector 195 Occ=0.000000D+00 E= 5.149253D+00 MO Center= 6.1D-01, 3.7D-01, 6.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.368688 3 N s 155 -2.396189 6 N s 170 2.127350 6 N dxy 157 -1.874910 6 N py 98 1.679736 4 C px 126 -1.539910 5 O s 14 1.501614 1 C s 101 -1.494774 4 C s 156 1.290371 6 N px 93 1.279955 4 C s Vector 196 Occ=0.000000D+00 E= 5.206223D+00 MO Center= -2.8D-01, 2.0D+00, -1.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.450491 5 O pz 121 -1.173690 5 O pz 68 -1.085617 3 N s 129 -0.853330 5 O pz 184 -0.712152 7 N s 97 0.680697 4 C s 171 0.508590 6 N dxz 133 0.500194 5 O pz 104 -0.469787 4 C pz 165 -0.412725 6 N dxz Vector 197 Occ=0.000000D+00 E= 5.241646D+00 MO Center= 9.9D-02, 4.0D-02, 6.1D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.054077 7 N s 83 -2.043868 3 N dxy 170 -1.985905 6 N dxy 126 1.971008 5 O s 12 -1.943342 1 C py 99 -1.736346 4 C py 199 -1.704620 7 N dxy 185 -1.654706 7 N px 11 -1.484068 1 C px 155 -1.453038 6 N s Vector 198 Occ=0.000000D+00 E= 5.277424D+00 MO Center= 7.3D-01, -1.5D-01, 9.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.286412 6 N s 184 -5.643318 7 N s 186 -2.582151 7 N py 159 -2.455750 6 N s 39 1.980198 2 O s 12 1.912799 1 C py 188 1.660675 7 N s 199 1.485198 7 N dxy 99 1.327274 4 C py 11 1.298039 1 C px Vector 199 Occ=0.000000D+00 E= 5.307247D+00 MO Center= -5.7D-01, -1.9D-01, -6.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.259132 6 N s 188 -3.222628 7 N s 68 -2.829536 3 N s 101 -2.838897 4 C s 83 -2.697369 3 N dxy 14 2.291542 1 C s 97 -2.033638 4 C s 93 1.972818 4 C s 11 1.530980 1 C px 185 1.421583 7 N px Vector 200 Occ=0.000000D+00 E= 5.331712D+00 MO Center= 6.4D-01, 2.0D-01, 7.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.233687 7 N s 155 2.217596 6 N s 99 2.052873 4 C py 126 -1.518783 5 O s 156 -1.256300 6 N px 130 -1.073323 5 O s 186 -1.049166 7 N py 157 -1.012715 6 N py 172 -0.994300 6 N dyy 85 -0.947837 3 N dyy Vector 201 Occ=0.000000D+00 E= 5.393814D+00 MO Center= -3.3D-01, 1.1D+00, -8.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.339505 1 C s 188 -2.135900 7 N s 159 1.570895 6 N s 14 1.526773 1 C s 216 -1.223849 9 H s 11 1.197410 1 C px 6 -1.172320 1 C s 101 -1.161947 4 C s 73 -1.108831 3 N px 70 -1.099113 3 N py Vector 202 Occ=0.000000D+00 E= 5.593885D+00 MO Center= 8.1D-01, -3.8D-01, 1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.357739 7 N s 155 -3.700274 6 N s 159 3.029892 6 N s 25 2.711674 1 C dxy 188 -2.722130 7 N s 101 -1.874901 4 C s 180 -1.878442 7 N s 97 -1.794938 4 C s 225 1.684627 10 H s 199 1.497272 7 N dxy Vector 203 Occ=0.000000D+00 E= 5.746635D+00 MO Center= -6.8D-02, 1.6D-01, -1.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.607484 7 N s 215 2.324107 9 H s 159 -2.306626 6 N s 72 2.268233 3 N s 112 -2.151716 4 C dxy 65 1.723172 3 N px 152 1.577035 6 N px 225 -1.578257 10 H s 10 -1.389342 1 C s 69 1.379041 3 N px Vector 204 Occ=0.000000D+00 E= 5.791122D+00 MO Center= 1.2D-01, -6.2D-02, 2.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.039740 4 C dxy 184 -1.916695 7 N s 159 1.697657 6 N s 83 -1.507477 3 N dxy 170 -1.511978 6 N dxy 25 1.363469 1 C dxy 94 -1.354955 4 C px 98 -1.350617 4 C px 66 -1.218688 3 N py 153 1.145321 6 N py Vector 205 Occ=0.000000D+00 E= 5.796222D+00 MO Center= -4.1D-02, -5.1D-01, 4.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.081948 4 C s 12 1.863746 1 C py 184 -1.549378 7 N s 69 -1.487422 3 N px 68 -1.469864 3 N s 10 1.384009 1 C s 114 -1.270392 4 C dyy 215 -1.244492 9 H s 112 1.189389 4 C dxy 82 1.101120 3 N dxx Vector 206 Occ=0.000000D+00 E= 5.962033D+00 MO Center= -1.8D-01, -7.0D-01, 2.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.363567 6 N s 27 -2.119999 1 C dyy 68 1.879437 3 N s 7 1.628403 1 C px 11 1.503580 1 C px 112 1.394482 4 C dxy 69 1.332513 3 N px 184 -1.313935 7 N s 188 -1.318137 7 N s 72 1.294044 3 N s Vector 207 Occ=0.000000D+00 E= 6.020873D+00 MO Center= -1.0D-01, 2.9D-01, -1.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 3.770152 9 H s 68 -3.409210 3 N s 225 -3.055941 10 H s 155 2.651369 6 N s 82 -2.333406 3 N dxx 72 1.949131 3 N s 170 1.953208 6 N dxy 159 -1.873695 6 N s 69 1.842085 3 N px 184 1.696927 7 N s Vector 208 Occ=0.000000D+00 E= 6.288498D+00 MO Center= -5.6D-01, -1.4D+00, 1.6D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.200577 1 C dxy 37 -1.966613 2 O py 27 1.558939 1 C dyy 8 -1.540524 1 C py 155 -1.438056 6 N s 7 -1.244750 1 C px 93 1.250963 4 C s 68 -1.199649 3 N s 54 -1.141666 2 O dxy 114 1.137548 4 C dyy Vector 209 Occ=0.000000D+00 E= 6.576126D+00 MO Center= -3.1D-01, 1.6D+00, -1.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.313776 4 C dyy 95 2.805771 4 C py 124 2.330075 5 O py 93 1.881180 4 C s 25 -1.675050 1 C dxy 143 -1.648377 5 O dyy 155 -1.554740 6 N s 112 -1.540013 4 C dxy 126 -1.383729 5 O s 128 1.344303 5 O py Vector 210 Occ=0.000000D+00 E= 6.844942D+00 MO Center= -3.6D-01, 2.4D+00, -1.2D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.867281 5 O dxz 142 -0.973146 5 O dxz 113 0.494965 4 C dxz 138 0.397285 5 O dyz 134 -0.222717 5 O dxx 139 0.218871 5 O dzz 86 0.214785 3 N dyz 144 -0.209484 5 O dyz 173 -0.171917 6 N dyz 158 -0.143241 6 N pz Vector 211 Occ=0.000000D+00 E= 6.900101D+00 MO Center= -8.2D-01, -1.8D+00, -1.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.014008 1 C dxy 52 0.824357 2 O dzz 49 0.804270 2 O dxz 11 -0.779507 1 C px 39 -0.746971 2 O s 48 0.727785 2 O dxy 47 -0.653162 2 O dxx 54 -0.649137 2 O dxy 184 0.585160 7 N s 58 -0.541171 2 O dzz Vector 212 Occ=0.000000D+00 E= 6.906943D+00 MO Center= -3.9D-01, 2.0D+00, -1.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.168481 4 C dyy 134 -0.895072 5 O dxx 139 0.846494 5 O dzz 112 -0.806236 4 C dxy 126 -0.764250 5 O s 95 0.716266 4 C py 68 -0.601945 3 N s 145 -0.598197 5 O dzz 111 -0.591260 4 C dxx 85 0.578347 3 N dyy Vector 213 Occ=0.000000D+00 E= 6.954126D+00 MO Center= -8.6D-01, -2.1D+00, -5.9D-03, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.573092 2 O dyz 49 1.087272 2 O dxz 57 -1.069879 2 O dyz 55 -0.760826 2 O dxz 68 -0.710816 3 N s 28 -0.615389 1 C dyz 48 -0.466163 2 O dxy 42 -0.423824 2 O pz 184 0.406293 7 N s 159 -0.385010 6 N s Vector 214 Occ=0.000000D+00 E= 7.088902D+00 MO Center= -3.6D-01, 2.4D+00, -1.1D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.951274 5 O dyz 144 -1.446834 5 O dyz 115 -1.070547 4 C dyz 129 0.527076 5 O pz 114 0.410922 4 C dyy 136 -0.396861 5 O dxz 184 0.366206 7 N s 142 0.295471 5 O dxz 155 -0.292984 6 N s 84 -0.284973 3 N dxz Vector 215 Occ=0.000000D+00 E= 7.152824D+00 MO Center= -8.6D-01, -2.1D+00, -5.6D-03, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.374216 2 O s 40 1.674108 2 O px 27 -1.643788 1 C dyy 205 -1.513515 8 H s 49 -1.275373 2 O dxz 184 1.275716 7 N s 25 1.033384 1 C dxy 55 1.001683 2 O dxz 6 -0.930620 1 C s 47 -0.790581 2 O dxx Vector 216 Occ=0.000000D+00 E= 7.290024D+00 MO Center= -7.0D-01, -6.9D-01, -4.3D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.775580 2 O s 126 2.602985 5 O s 159 -1.589162 6 N s 41 1.565545 2 O py 24 -1.490053 1 C dxx 6 -1.325967 1 C s 128 -1.274855 5 O py 114 -1.174397 4 C dyy 111 -1.140159 4 C dxx 25 -1.114121 1 C dxy Vector 217 Occ=0.000000D+00 E= 7.303106D+00 MO Center= -3.5D-01, 2.4D+00, -1.2D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.619533 4 C dxy 135 -1.828151 5 O dxy 141 1.723383 5 O dxy 127 -0.984128 5 O px 184 -0.977824 7 N s 159 0.814271 6 N s 151 0.653205 6 N s 39 -0.603704 2 O s 64 -0.584870 3 N s 72 -0.564002 3 N s Vector 218 Occ=0.000000D+00 E= 7.363668D+00 MO Center= -5.5D-01, 5.2D-01, -6.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.967250 5 O s 39 -5.108244 2 O s 114 -2.796075 4 C dyy 99 -2.673157 4 C py 128 -2.631185 5 O py 12 -2.497703 1 C py 184 1.841804 7 N s 93 -1.568164 4 C s 111 -1.364297 4 C dxx 24 1.258419 1 C dxx Vector 219 Occ=0.000000D+00 E= 7.431223D+00 MO Center= -8.4D-01, -1.8D+00, -1.7D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.796592 5 O s 188 2.487033 7 N s 41 -2.378039 2 O py 101 2.135238 4 C s 54 -1.957314 2 O dxy 159 -1.955174 6 N s 11 -1.930789 1 C px 14 -1.877597 1 C s 39 -1.830234 2 O s 27 1.790067 1 C dyy Vector 220 Occ=0.000000D+00 E= 8.786822D+00 MO Center= -2.5D-01, -7.8D-01, 1.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.167490 1 C s 6 5.530102 1 C s 97 3.729437 4 C s 18 -3.064730 1 C dxx 23 -3.061627 1 C dzz 21 -3.027992 1 C dyy 24 -2.952842 1 C dxx 27 -2.916267 1 C dyy 29 -2.879584 1 C dzz 93 1.848883 4 C s Vector 221 Occ=0.000000D+00 E= 8.862483D+00 MO Center= -1.3D-01, 1.1D+00, -7.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.861502 4 C s 93 5.457243 4 C s 159 -3.577720 6 N s 114 -3.173687 4 C dyy 188 3.103615 7 N s 108 -3.036786 4 C dyy 110 -3.007337 4 C dzz 105 -2.979186 4 C dxx 116 -2.812906 4 C dzz 111 -2.772448 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.272779D+01 MO Center= 1.0D+00, -2.3D-01, 1.3D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.151982 7 N s 155 -5.872614 6 N s 188 -4.967081 7 N s 180 4.942172 7 N s 159 4.416876 6 N s 151 -3.844582 6 N s 14 2.752318 1 C s 197 -2.511477 7 N dzz 192 -2.497618 7 N dxx 195 -2.437564 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281305D+01 MO Center= -9.7D-01, 1.6D-01, -1.3D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.611759 3 N s 64 6.456857 3 N s 81 -3.282556 3 N dzz 79 -3.236935 3 N dyy 76 -3.207969 3 N dxx 82 -3.045199 3 N dxx 85 -2.942955 3 N dyy 87 -2.806393 3 N dzz 72 -1.901069 3 N s 60 -1.887851 3 N s Vector 224 Occ=0.000000D+00 E= 1.288242D+01 MO Center= 1.0D+00, 3.0D-02, 1.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.250155 6 N s 155 5.264004 6 N s 180 4.604302 7 N s 184 4.023233 7 N s 166 -2.557669 6 N dyy 168 -2.514295 6 N dzz 163 -2.472413 6 N dxx 172 -2.181424 6 N dyy 195 -2.134070 7 N dyy 169 -2.111244 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.767522D+01 MO Center= -8.0D-01, -1.4D+00, -2.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.042353 2 O s 39 6.041493 2 O s 122 3.130852 5 O s 47 -3.059673 2 O dxx 50 -3.051440 2 O dyy 52 -3.059792 2 O dzz 56 -2.587091 2 O dyy 53 -2.563489 2 O dxx 58 -2.569600 2 O dzz 43 -2.471685 2 O s Vector 226 Occ=0.000000D+00 E= 1.776229D+01 MO Center= -4.4D-01, 1.7D+00, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.604769 5 O s 122 6.837558 5 O s 39 -3.434142 2 O s 137 -3.068482 5 O dyy 134 -3.048111 5 O dxx 139 -3.054641 5 O dzz 35 -2.948597 2 O s 99 -2.774990 4 C py 140 -2.704585 5 O dxx 145 -2.691881 5 O dzz Vector 227 Occ=0.000000D+00 E= 3.577411D+01 MO Center= -1.1D-01, 1.2D+00, -7.9D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.290154 4 C s 93 5.119533 4 C s 89 -4.512671 4 C s 159 -3.954532 6 N s 111 -3.346092 4 C dxx 116 -3.338766 4 C dzz 114 -3.230099 4 C dyy 188 3.193904 7 N s 110 -2.844102 4 C dzz 105 -2.750287 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.587281D+01 MO Center= -2.6D-01, -9.0D-01, 1.6D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.764420 1 C s 6 5.263255 1 C s 2 -4.525914 1 C s 97 3.572759 4 C s 29 -3.337897 1 C dzz 27 -3.234690 1 C dyy 24 -3.157661 1 C dxx 23 -2.855100 1 C dzz 188 -2.794006 7 N s 18 -2.734457 1 C dxx Vector 229 Occ=0.000000D+00 E= 5.025650D+01 MO Center= 6.9D-01, -3.4D-01, 9.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.958469 7 N s 180 4.207684 7 N s 188 -3.550645 7 N s 176 -3.502477 7 N s 68 3.352185 3 N s 155 3.060534 6 N s 151 2.594381 6 N s 201 -2.178599 7 N dyy 203 -2.119521 7 N dzz 175 2.084646 7 N s Vector 230 Occ=0.000000D+00 E= 5.116771D+01 MO Center= 7.7D-01, 3.0D-02, 9.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.143870 6 N s 184 -6.903412 7 N s 188 5.289286 7 N s 159 -4.900608 6 N s 68 3.791204 3 N s 147 -3.211311 6 N s 151 3.151748 6 N s 180 -2.821865 7 N s 14 -2.744073 1 C s 101 2.755250 4 C s Vector 231 Occ=0.000000D+00 E= 5.132778D+01 MO Center= -3.9D-01, 2.8D-01, -5.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.946079 3 N s 155 -4.426344 6 N s 64 4.102993 3 N s 60 -3.818710 3 N s 159 3.711365 6 N s 82 -2.900369 3 N dxx 72 -2.748052 3 N s 85 -2.691805 3 N dyy 151 -2.581538 6 N s 87 -2.512665 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.703793D+01 MO Center= -5.0D-01, 1.2D+00, -9.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.298837 5 O s 122 4.393280 5 O s 118 -3.727704 5 O s 39 2.828522 2 O s 35 2.742644 2 O s 117 2.333841 5 O s 31 -2.220671 2 O s 140 -2.194921 5 O dxx 145 -2.190139 5 O dzz 143 -2.133920 5 O dyy Vector 233 Occ=0.000000D+00 E= 6.739726D+01 MO Center= -7.5D-01, -9.7D-01, -4.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.287107 2 O s 126 -4.781550 5 O s 35 4.421775 2 O s 31 -3.759086 2 O s 184 -2.994209 7 N s 122 -2.469629 5 O s 30 2.340736 2 O s 43 -2.323425 2 O s 53 -2.248289 2 O dxx 56 -2.257616 2 O dyy center of mass -------------- x = -0.18168096 y = 0.10122230 z = -0.01335310 moments of inertia (a.u.) ------------------ 804.209221886501 -61.612917678191 -24.967297603317 -61.612917678191 240.353550715706 30.138507407122 -24.967297603317 30.138507407122 1034.497035512344 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.090556 4.713581 4.713581 -9.517717 1 0 1 0 -1.325731 -2.520847 -2.520847 3.715963 1 0 0 1 0.227091 0.295135 0.295135 -0.363180 2 2 0 0 -25.569751 -79.492811 -79.492811 133.415870 2 1 1 0 2.840398 -15.762269 -15.762269 34.364936 2 1 0 1 0.164589 -6.762458 -6.762458 13.689504 2 0 2 0 -33.731713 -224.924629 -224.924629 416.117545 2 0 1 1 -1.485357 7.995654 7.995654 -17.476665 2 0 0 2 -29.656877 -16.384352 -16.384352 3.111827 Line search: step= 1.00 grad=-1.1D-03 hess= 9.0D-05 energy= -392.706563 mode=restrict new step= 4.00 predicted energy= -392.708407 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 14 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.28394776 -0.98760437 0.05613016 2 O 8.0000 -0.90648333 -2.15632147 0.07596706 3 N 7.0000 -0.99159525 0.16726771 -0.15338715 4 C 6.0000 -0.10410092 1.24864093 -0.09957606 5 O 8.0000 -0.35925879 2.42869695 -0.18945973 6 N 7.0000 1.07789622 0.60244513 0.12981477 7 N 7.0000 0.96632674 -0.77854660 0.21118181 8 H 1.0000 -0.30036469 -2.83526687 0.35017133 9 H 1.0000 -1.98399920 0.28294313 -0.24071140 10 H 1.0000 1.98453289 1.02799357 0.12751802 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.8230890490 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -10.1774330321 4.0800256412 0.7211708522 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 15.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 1506.4 Time prior to 1st pass: 1506.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.6955601447 -6.96D+02 1.53D-03 8.66D-02 1513.3 d= 0,ls=0.0,diis 2 -392.7076571170 -1.21D-02 2.93D-04 2.79D-03 1520.2 d= 0,ls=0.0,diis 3 -392.7081098544 -4.53D-04 8.57D-05 1.41D-03 1527.3 d= 0,ls=0.0,diis 4 -392.7082308843 -1.21D-04 3.85D-05 1.39D-04 1534.2 d= 0,ls=0.0,diis 5 -392.7082453746 -1.45D-05 1.35D-05 2.05D-05 1541.1 d= 0,ls=0.0,diis 6 -392.7082476040 -2.23D-06 4.67D-06 1.85D-06 1548.0 d= 0,ls=0.0,diis 7 -392.7082478229 -2.19D-07 1.68D-06 1.11D-07 1555.8 Total DFT energy = -392.708247822919 One electron energy = -1134.725018206375 Coulomb energy = 489.026803589875 Exchange-Corr. energy = -49.833122255400 Nuclear repulsion energy = 302.823089048981 Numeric. integr. density = 51.999984790228 Total iterative time = 49.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970470D+01 MO Center= -9.1D-01, -2.2D+00, 7.6D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553994 2 O s 31 0.464381 2 O s 39 0.025168 2 O s Vector 2 Occ=2.000000D+00 E=-1.960216D+01 MO Center= -3.6D-01, 2.4D+00, -1.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553998 5 O s 118 0.464462 5 O s 126 0.029519 5 O s Vector 3 Occ=2.000000D+00 E=-1.482365D+01 MO Center= 1.1D+00, 6.0D-01, 1.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560329 6 N s 147 0.458881 6 N s 155 0.039619 6 N s Vector 4 Occ=2.000000D+00 E=-1.481844D+01 MO Center= -9.9D-01, 1.7D-01, -1.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560313 3 N s 60 0.458891 3 N s 68 0.037723 3 N s Vector 5 Occ=2.000000D+00 E=-1.479207D+01 MO Center= 9.7D-01, -7.8D-01, 2.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560342 7 N s 176 0.458855 7 N s 184 0.041305 7 N s 188 -0.029046 7 N s Vector 6 Occ=2.000000D+00 E=-1.069585D+01 MO Center= -2.8D-01, -9.9D-01, 5.6D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566480 1 C s 2 0.453264 1 C s 10 0.069463 1 C s 6 0.027966 1 C s Vector 7 Occ=2.000000D+00 E=-1.069042D+01 MO Center= -1.0D-01, 1.2D+00, -1.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566511 4 C s 89 0.453301 4 C s 97 0.068462 4 C s 93 0.026731 4 C s Vector 8 Occ=2.000000D+00 E=-1.264562D+00 MO Center= -4.9D-01, -1.5D+00, 8.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.419087 2 O s 39 0.259527 2 O s 6 0.209320 1 C s 31 -0.143244 2 O s 64 0.141700 3 N s 180 0.136343 7 N s 151 0.116927 6 N s 10 0.098778 1 C s 30 -0.092217 2 O s 2 -0.087990 1 C s Vector 9 Occ=2.000000D+00 E=-1.210414D+00 MO Center= -7.0D-02, 1.7D-01, 5.5D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.256012 2 O s 151 -0.241391 6 N s 122 -0.213456 5 O s 93 -0.210004 4 C s 39 0.186151 2 O s 64 -0.176155 3 N s 126 -0.163635 5 O s 180 -0.145223 7 N s 97 -0.096774 4 C s 89 0.089292 4 C s Vector 10 Occ=2.000000D+00 E=-1.146219D+00 MO Center= -4.8D-02, 1.3D+00, -7.2D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.403337 5 O s 126 0.269346 5 O s 180 -0.197025 7 N s 151 -0.156341 6 N s 118 -0.138921 5 O s 93 0.122950 4 C s 35 0.114285 2 O s 95 0.112892 4 C py 91 0.095544 4 C py 124 -0.090696 5 O py Vector 11 Occ=2.000000D+00 E=-1.045414D+00 MO Center= -3.4D-01, 1.3D-01, -4.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.420737 3 N s 151 -0.232753 6 N s 68 0.183996 3 N s 180 -0.172091 7 N s 60 -0.144468 3 N s 155 -0.122707 6 N s 184 -0.096715 7 N s 59 -0.093065 3 N s 147 0.082042 6 N s 122 -0.078139 5 O s Vector 12 Occ=2.000000D+00 E=-9.429443D-01 MO Center= 5.3D-01, -3.1D-04, 8.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.302841 6 N s 180 -0.294162 7 N s 6 -0.219148 1 C s 122 -0.140898 5 O s 155 0.138886 6 N s 93 0.136185 4 C s 184 -0.117981 7 N s 35 0.111747 2 O s 147 -0.101732 6 N s 176 0.099377 7 N s Vector 13 Occ=2.000000D+00 E=-7.780436D-01 MO Center= -2.8D-01, -6.3D-01, 3.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.203772 2 O py 93 -0.184176 4 C s 6 0.163992 1 C s 66 -0.156147 3 N py 33 0.137578 2 O py 7 -0.136395 1 C px 41 0.129533 2 O py 152 0.121466 6 N px 205 -0.117590 8 H s 151 0.113306 6 N s Vector 14 Occ=2.000000D+00 E=-7.577652D-01 MO Center= -1.9D-01, -1.3D-02, -2.5D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.213535 1 C s 93 0.183834 4 C s 65 0.165352 3 N px 180 -0.160704 7 N s 215 -0.151198 9 H s 152 -0.150167 6 N px 64 -0.139491 3 N s 37 0.120336 2 O py 68 -0.119413 3 N s 61 0.114745 3 N px Vector 15 Occ=2.000000D+00 E=-6.658296D-01 MO Center= -3.5D-01, -4.5D-01, 9.3D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.206587 1 C py 66 -0.171924 3 N py 93 -0.156964 4 C s 182 0.139421 7 N py 37 -0.136963 2 O py 4 0.133996 1 C py 153 -0.127965 6 N py 126 0.125114 5 O s 65 0.123895 3 N px 122 0.119533 5 O s Vector 16 Occ=2.000000D+00 E=-6.377555D-01 MO Center= -2.4D-02, -5.5D-01, 6.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.192406 2 O py 153 -0.177095 6 N py 66 0.139405 3 N py 33 0.129690 2 O py 205 -0.127480 8 H s 41 0.123861 2 O py 6 -0.116868 1 C s 149 -0.116194 6 N py 182 0.115517 7 N py 94 -0.114247 4 C px Vector 17 Occ=2.000000D+00 E=-5.998455D-01 MO Center= -2.8D-02, 6.4D-02, -3.3D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 -0.159536 6 N px 9 0.151043 1 C pz 65 -0.148907 3 N px 96 0.131350 4 C pz 225 -0.123068 10 H s 67 0.121211 3 N pz 38 0.114156 2 O pz 183 0.111508 7 N pz 148 -0.107431 6 N px 154 0.106084 6 N pz Vector 18 Occ=2.000000D+00 E=-5.902676D-01 MO Center= -8.9D-02, 1.7D-01, -9.5D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.178528 6 N px 94 -0.168457 4 C px 65 0.166230 3 N px 215 -0.124987 9 H s 148 0.118828 6 N px 9 0.117945 1 C pz 225 0.118402 10 H s 67 0.117664 3 N pz 38 0.116743 2 O pz 90 -0.112092 4 C px Vector 19 Occ=2.000000D+00 E=-5.336756D-01 MO Center= -5.1D-01, 6.7D-01, -8.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.258451 5 O s 124 0.246223 5 O py 36 0.224195 2 O px 122 0.203141 5 O s 40 0.173375 2 O px 120 0.174059 5 O py 95 -0.170783 4 C py 128 0.157866 5 O py 32 0.152974 2 O px 39 -0.150531 2 O s Vector 20 Occ=2.000000D+00 E=-5.152591D-01 MO Center= -3.7D-01, -1.8D-01, -1.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.263555 2 O pz 42 0.226088 2 O pz 34 0.176374 2 O pz 96 -0.161876 4 C pz 124 -0.127639 5 O py 125 -0.117645 5 O pz 126 -0.116899 5 O s 154 -0.114261 6 N pz 39 -0.111701 2 O s 92 -0.102086 4 C pz Vector 21 Occ=2.000000D+00 E=-5.082390D-01 MO Center= -4.7D-01, -4.5D-01, 2.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.264326 2 O px 40 0.212105 2 O px 32 0.179704 2 O px 39 -0.164591 2 O s 124 -0.150466 5 O py 38 -0.122076 2 O pz 126 -0.118842 5 O s 42 -0.114242 2 O pz 95 0.113743 4 C py 122 -0.108363 5 O s Vector 22 Occ=2.000000D+00 E=-4.296747D-01 MO Center= 1.9D-01, 4.2D-01, 3.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.223996 5 O pz 183 -0.223620 7 N pz 129 0.190373 5 O pz 187 -0.183741 7 N pz 154 -0.179095 6 N pz 38 0.153995 2 O pz 158 -0.151103 6 N pz 121 0.150018 5 O pz 179 -0.144866 7 N pz 42 0.140705 2 O pz Vector 23 Occ=2.000000D+00 E=-4.256420D-01 MO Center= 7.9D-01, -3.1D-01, 1.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.257009 7 N px 180 0.252152 7 N s 185 0.217870 7 N px 184 0.212885 7 N s 177 0.180524 7 N px 182 -0.173512 7 N py 186 -0.150955 7 N py 6 -0.139467 1 C s 123 0.128457 5 O px 151 -0.128728 6 N s Vector 24 Occ=2.000000D+00 E=-3.925825D-01 MO Center= -5.0D-01, 1.2D-01, -7.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.324986 3 N pz 71 0.299786 3 N pz 63 0.208915 3 N pz 154 -0.177986 6 N pz 38 -0.163611 2 O pz 158 -0.163878 6 N pz 42 -0.153661 2 O pz 125 -0.132319 5 O pz 129 -0.114610 5 O pz 150 -0.114371 6 N pz Vector 25 Occ=2.000000D+00 E=-3.564685D-01 MO Center= -1.4D-01, 1.6D+00, -1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.362267 5 O px 127 0.329580 5 O px 119 0.245992 5 O px 159 -0.146680 6 N s 184 -0.144889 7 N s 112 0.142188 4 C dxy 66 0.127790 3 N py 182 0.105460 7 N py 153 -0.092507 6 N py 152 0.090053 6 N px Vector 26 Occ=2.000000D+00 E=-2.920983D-01 MO Center= 3.0D-01, 3.1D-01, 4.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.244818 6 N pz 154 0.236347 6 N pz 183 -0.226584 7 N pz 187 -0.222125 7 N pz 125 -0.217519 5 O pz 129 -0.201492 5 O pz 9 -0.163966 1 C pz 13 -0.155552 1 C pz 150 0.154440 6 N pz 179 -0.149211 7 N pz Vector 27 Occ=0.000000D+00 E=-1.177306D-02 MO Center= -6.8D-01, -2.4D+00, 3.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.803091 4 C s 207 -1.746304 8 H s 188 1.560484 7 N s 16 -1.472924 1 C py 14 -1.389112 1 C s 72 1.195303 3 N s 217 -0.930328 9 H s 103 -0.597361 4 C py 227 -0.429798 10 H s 73 -0.418948 3 N px Vector 28 Occ=0.000000D+00 E= 6.649798D-03 MO Center= 3.9D-01, -2.6D-01, 7.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -1.545968 10 H s 207 1.536225 8 H s 217 -1.287513 9 H s 188 1.036186 7 N s 16 0.994662 1 C py 160 0.737772 6 N px 161 0.535818 6 N py 226 -0.537884 10 H s 73 -0.467241 3 N px 130 0.447124 5 O s Vector 29 Occ=0.000000D+00 E= 1.207250D-02 MO Center= 4.0D-02, 4.0D-01, -4.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.229281 9 H s 227 -2.122468 10 H s 188 1.838562 7 N s 14 -1.554454 1 C s 73 1.524318 3 N px 101 1.496092 4 C s 160 1.498014 6 N px 159 -1.411463 6 N s 16 -0.938934 1 C py 216 0.760086 9 H s Vector 30 Occ=0.000000D+00 E= 4.116950D-02 MO Center= -2.7D-01, -4.4D-01, -7.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.549606 1 C pz 16 0.935517 1 C py 104 0.932181 4 C pz 73 0.830628 3 N px 101 -0.820595 4 C s 160 0.805756 6 N px 75 -0.658248 3 N pz 103 0.506540 4 C py 216 0.473452 9 H s 226 -0.473194 10 H s Vector 31 Occ=0.000000D+00 E= 5.159579D-02 MO Center= -7.9D-02, -1.0D-01, 1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.362007 1 C s 101 5.076037 4 C s 72 -3.376790 3 N s 188 -3.257590 7 N s 10 1.882586 1 C s 97 1.860385 4 C s 217 -1.625411 9 H s 227 -1.593097 10 H s 159 -1.495988 6 N s 73 -1.397448 3 N px Vector 32 Occ=0.000000D+00 E= 6.005962D-02 MO Center= -1.2D+00, 8.4D-01, -1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -3.540222 4 C py 101 3.248293 4 C s 16 -2.789334 1 C py 159 -2.537185 6 N s 15 -2.441228 1 C px 72 -2.409267 3 N s 130 2.158124 5 O s 43 -2.053849 2 O s 207 -1.848829 8 H s 188 1.430331 7 N s Vector 33 Occ=0.000000D+00 E= 6.191251D-02 MO Center= 4.1D-01, -3.3D-01, 7.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.693907 7 N s 15 -4.191111 1 C px 159 -2.654094 6 N s 72 -2.336971 3 N s 16 2.225174 1 C py 101 1.857885 4 C s 217 -1.699761 9 H s 102 1.642276 4 C px 130 -1.578818 5 O s 207 1.333300 8 H s Vector 34 Occ=0.000000D+00 E= 7.028720D-02 MO Center= 2.1D-01, -4.3D-01, 2.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.432509 1 C s 72 -0.728405 3 N s 13 -0.663006 1 C pz 191 0.543832 7 N pz 43 -0.383362 2 O s 188 -0.383938 7 N s 104 -0.379598 4 C pz 187 0.371231 7 N pz 206 0.338906 8 H s 9 -0.322170 1 C pz Vector 35 Occ=0.000000D+00 E= 8.371153D-02 MO Center= -3.6D-01, 3.2D-01, -3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.887283 1 C pz 104 -1.805074 4 C pz 101 -1.751589 4 C s 14 1.560153 1 C s 16 1.479443 1 C py 72 -1.160596 3 N s 159 0.855012 6 N s 191 -0.762082 7 N pz 160 -0.630934 6 N px 188 -0.590631 7 N s Vector 36 Occ=0.000000D+00 E= 9.070219D-02 MO Center= -2.1D-01, 8.9D-01, -1.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.700993 4 C pz 72 1.551520 3 N s 14 1.479625 1 C s 188 -1.479804 7 N s 16 -1.436040 1 C py 103 1.188682 4 C py 159 1.158948 6 N s 207 -0.994730 8 H s 43 -0.946848 2 O s 130 -0.758581 5 O s Vector 37 Occ=0.000000D+00 E= 9.721946D-02 MO Center= -4.6D-02, -5.7D-01, 2.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.834450 7 N s 72 6.505953 3 N s 14 5.290486 1 C s 159 4.434669 6 N s 101 -4.227477 4 C s 16 -4.076239 1 C py 207 -3.515105 8 H s 103 3.439891 4 C py 102 3.018273 4 C px 43 -2.939223 2 O s Vector 38 Occ=0.000000D+00 E= 1.091907D-01 MO Center= -1.7D-01, 9.9D-01, -4.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.574314 6 N s 14 8.270892 1 C s 101 -7.640600 4 C s 102 -6.583110 4 C px 72 -3.496770 3 N s 217 -3.132146 9 H s 227 3.102247 10 H s 103 3.058284 4 C py 188 -2.663636 7 N s 15 -2.400718 1 C px Vector 39 Occ=0.000000D+00 E= 1.186946D-01 MO Center= 9.3D-02, -1.1D+00, 1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.128447 4 C s 14 -17.224633 1 C s 188 12.263804 7 N s 16 -10.992264 1 C py 159 -8.963446 6 N s 103 -7.800733 4 C py 207 -3.410076 8 H s 190 2.917836 7 N py 43 -2.776922 2 O s 74 -2.739486 3 N py Vector 40 Occ=0.000000D+00 E= 1.364980D-01 MO Center= 1.2D-01, 1.2D-01, -6.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.922213 1 C s 101 -2.060930 4 C s 16 2.004512 1 C py 159 1.457136 6 N s 72 -1.355117 3 N s 75 -1.347552 3 N pz 97 1.006527 4 C s 162 0.975730 6 N pz 103 0.879353 4 C py 10 0.861777 1 C s Vector 41 Occ=0.000000D+00 E= 1.400344D-01 MO Center= -2.5D+00, 2.8D-01, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.010909 1 C s 159 8.902445 6 N s 101 -7.059119 4 C s 16 6.680940 1 C py 73 -6.456299 3 N px 188 -5.152193 7 N s 217 -4.909871 9 H s 72 -4.336301 3 N s 103 3.226958 4 C py 10 3.093674 1 C s Vector 42 Occ=0.000000D+00 E= 1.442388D-01 MO Center= 1.0D+00, 4.1D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.914885 7 N s 159 7.434426 6 N s 14 -6.681692 1 C s 161 -5.406990 6 N py 101 4.184612 4 C s 190 -4.067140 7 N py 160 -3.552814 6 N px 72 -2.673902 3 N s 227 2.388402 10 H s 74 -1.919626 3 N py Vector 43 Occ=0.000000D+00 E= 1.538568D-01 MO Center= 1.8D+00, 5.0D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.114019 7 N s 159 -6.802646 6 N s 160 -4.356299 6 N px 190 4.125575 7 N py 101 -3.701804 4 C s 227 3.512297 10 H s 73 -2.998306 3 N px 161 2.582637 6 N py 97 -2.007489 4 C s 10 -1.818946 1 C s Vector 44 Occ=0.000000D+00 E= 1.725427D-01 MO Center= -2.8D-01, -1.2D+00, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.297716 4 C s 16 -11.819773 1 C py 14 -9.118106 1 C s 159 -6.612595 6 N s 10 5.157139 1 C s 103 -5.132631 4 C py 188 4.547185 7 N s 207 -3.915801 8 H s 190 3.524073 7 N py 160 -2.710010 6 N px Vector 45 Occ=0.000000D+00 E= 1.859867D-01 MO Center= 3.6D-01, -5.5D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -3.371987 4 C s 97 3.219423 4 C s 188 2.590200 7 N s 15 2.484167 1 C px 103 2.230285 4 C py 189 -2.195439 7 N px 190 2.089101 7 N py 160 1.939842 6 N px 43 1.866458 2 O s 72 1.827747 3 N s Vector 46 Occ=0.000000D+00 E= 1.969892D-01 MO Center= 1.9D-01, -2.1D-01, -7.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.946758 4 C s 14 -6.446751 1 C s 16 -4.731414 1 C py 159 -4.387531 6 N s 103 -3.266979 4 C py 97 3.054116 4 C s 72 -2.170389 3 N s 74 -1.915330 3 N py 10 -1.686330 1 C s 188 1.678689 7 N s Vector 47 Occ=0.000000D+00 E= 2.029106D-01 MO Center= -2.6D-01, 2.9D-01, 1.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.178053 4 C s 72 -7.859323 3 N s 159 -5.875818 6 N s 16 -4.928042 1 C py 97 4.254714 4 C s 103 -3.442244 4 C py 43 -2.093342 2 O s 14 -2.032346 1 C s 188 1.946972 7 N s 190 1.936181 7 N py Vector 48 Occ=0.000000D+00 E= 2.072270D-01 MO Center= 6.4D-01, -7.8D-01, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.767697 7 N pz 162 -2.213891 6 N pz 159 1.583407 6 N s 101 -1.377672 4 C s 17 -1.061403 1 C pz 72 1.014715 3 N s 75 0.827768 3 N pz 46 -0.748113 2 O pz 189 -0.708513 7 N px 10 -0.589875 1 C s Vector 49 Occ=0.000000D+00 E= 2.182566D-01 MO Center= 9.5D-02, -9.2D-01, -2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.185369 1 C s 72 -8.224088 3 N s 16 5.166039 1 C py 188 -4.352144 7 N s 97 3.821140 4 C s 10 3.514344 1 C s 159 -3.053762 6 N s 206 2.854410 8 H s 184 1.915571 7 N s 43 -1.895481 2 O s Vector 50 Occ=0.000000D+00 E= 2.291921D-01 MO Center= -5.2D-01, -2.9D-02, -5.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.739090 1 C s 16 5.814984 1 C py 74 5.536460 3 N py 101 -4.200768 4 C s 15 -3.946628 1 C px 102 3.267257 4 C px 190 -3.232169 7 N py 160 2.865029 6 N px 103 2.203584 4 C py 161 -2.108040 6 N py Vector 51 Occ=0.000000D+00 E= 2.409443D-01 MO Center= -2.2D-01, -5.1D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 14.826680 6 N s 101 -9.278573 4 C s 72 -7.535687 3 N s 14 6.818998 1 C s 16 5.956048 1 C py 190 -5.310262 7 N py 43 -3.538523 2 O s 226 -3.418495 10 H s 188 -3.256771 7 N s 206 3.230885 8 H s Vector 52 Occ=0.000000D+00 E= 2.480036D-01 MO Center= -8.3D-03, -9.5D-01, -7.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.570224 1 C s 159 -8.000579 6 N s 188 7.447285 7 N s 161 6.735223 6 N py 16 5.921388 1 C py 101 -5.012862 4 C s 10 4.933158 1 C s 72 -3.434490 3 N s 15 3.376824 1 C px 73 -2.825629 3 N px Vector 53 Occ=0.000000D+00 E= 2.527973D-01 MO Center= -6.2D-01, -1.0D+00, 5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.625469 1 C s 101 -8.251536 4 C s 159 8.199426 6 N s 16 6.723623 1 C py 72 -5.115960 3 N s 190 -3.557958 7 N py 188 -3.134901 7 N s 10 2.814247 1 C s 43 -2.434176 2 O s 103 2.163298 4 C py Vector 54 Occ=0.000000D+00 E= 2.709212D-01 MO Center= -7.4D-02, 3.4D-01, -6.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.207212 1 C s 159 6.376185 6 N s 188 -5.984176 7 N s 73 -4.393377 3 N px 74 4.317565 3 N py 10 4.133245 1 C s 101 -4.071941 4 C s 216 -4.008565 9 H s 226 -3.750931 10 H s 160 2.326795 6 N px Vector 55 Occ=0.000000D+00 E= 2.835158D-01 MO Center= 1.5D-01, 2.1D-01, -6.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.720161 7 N s 14 -9.086958 1 C s 101 7.815049 4 C s 226 -5.011188 10 H s 161 4.431516 6 N py 43 4.391523 2 O s 160 4.275142 6 N px 74 -3.815158 3 N py 159 -3.614184 6 N s 73 -3.537341 3 N px Vector 56 Occ=0.000000D+00 E= 2.936096D-01 MO Center= -2.7D-01, -1.7D-02, -7.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -13.348126 7 N s 72 12.586416 3 N s 159 10.415835 6 N s 161 -8.000649 6 N py 216 -6.686178 9 H s 73 -5.836222 3 N px 190 -4.859563 7 N py 102 4.152761 4 C px 14 -3.758942 1 C s 101 3.690759 4 C s Vector 57 Occ=0.000000D+00 E= 3.019956D-01 MO Center= -4.1D-01, -3.5D-01, -6.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.082897 6 N s 101 -5.941732 4 C s 160 -4.062551 6 N px 188 -3.657272 7 N s 189 3.055409 7 N px 14 3.011929 1 C s 102 -2.705977 4 C px 45 -2.269700 2 O py 161 2.221122 6 N py 72 2.175784 3 N s Vector 58 Occ=0.000000D+00 E= 3.145614D-01 MO Center= 7.2D-03, 7.2D-01, -2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -14.238616 7 N s 159 12.957252 6 N s 190 -7.276001 7 N py 101 7.208901 4 C s 14 -5.892934 1 C s 206 -4.255969 8 H s 103 -4.017362 4 C py 43 3.692239 2 O s 97 3.564568 4 C s 161 -3.427529 6 N py Vector 59 Occ=0.000000D+00 E= 3.222556D-01 MO Center= -2.5D-01, 1.4D+00, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.071244 7 N s 159 -9.222539 6 N s 190 4.642309 7 N py 104 -2.998003 4 C pz 133 2.322174 5 O pz 206 2.325327 8 H s 161 2.161382 6 N py 17 2.082599 1 C pz 160 -2.083723 6 N px 43 -2.052070 2 O s Vector 60 Occ=0.000000D+00 E= 3.314185D-01 MO Center= -1.1D-01, 2.6D-01, 2.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -12.222011 7 N s 14 11.915367 1 C s 101 -11.955733 4 C s 72 9.656414 3 N s 73 8.651736 3 N px 160 5.486351 6 N px 103 5.216806 4 C py 216 4.454707 9 H s 226 -4.199801 10 H s 97 -4.067598 4 C s Vector 61 Occ=0.000000D+00 E= 3.382995D-01 MO Center= -1.1D-01, 1.4D+00, -9.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 27.305355 6 N s 188 -23.063854 7 N s 14 9.197011 1 C s 101 -9.022365 4 C s 190 -7.587705 7 N py 161 -6.850186 6 N py 103 4.988136 4 C py 102 -4.262230 4 C px 97 -3.965565 4 C s 226 -3.739527 10 H s Vector 62 Occ=0.000000D+00 E= 3.465216D-01 MO Center= 1.8D-01, 1.4D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 26.309913 6 N s 188 -21.397620 7 N s 14 16.040864 1 C s 101 -16.008269 4 C s 103 8.241464 4 C py 160 -7.433360 6 N px 16 6.945558 1 C py 161 -6.025472 6 N py 190 -5.434277 7 N py 73 -4.976316 3 N px Vector 63 Occ=0.000000D+00 E= 3.618467D-01 MO Center= 9.2D-02, 3.6D-01, -6.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 32.067694 6 N s 188 -26.640498 7 N s 101 -22.517913 4 C s 14 19.663274 1 C s 16 16.504315 1 C py 190 -11.711045 7 N py 72 -11.133476 3 N s 161 -9.767474 6 N py 103 8.890614 4 C py 130 6.912141 5 O s Vector 64 Occ=0.000000D+00 E= 3.760671D-01 MO Center= -3.6D-01, -1.0D+00, 9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.334104 2 O s 188 -12.310867 7 N s 101 -7.778804 4 C s 159 5.943989 6 N s 97 -5.702423 4 C s 160 -5.271959 6 N px 16 4.976044 1 C py 74 4.068651 3 N py 189 3.199147 7 N px 226 3.155344 10 H s Vector 65 Occ=0.000000D+00 E= 3.848964D-01 MO Center= -1.2D-01, -3.7D-01, 6.1D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.910104 4 C s 16 -8.542931 1 C py 188 6.297120 7 N s 160 -6.265348 6 N px 14 -6.101813 1 C s 10 5.777910 1 C s 159 -5.660677 6 N s 43 -5.434754 2 O s 103 -5.091062 4 C py 190 4.996836 7 N py Vector 66 Occ=0.000000D+00 E= 4.045364D-01 MO Center= -6.5D-01, 1.2D+00, -1.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.051678 5 O s 188 -9.508490 7 N s 74 -6.621250 3 N py 161 -4.920612 6 N py 132 -4.218788 5 O py 97 -4.127259 4 C s 159 4.067995 6 N s 45 -3.005828 2 O py 43 -2.922968 2 O s 190 -2.914161 7 N py Vector 67 Occ=0.000000D+00 E= 4.795154D-01 MO Center= -4.8D-01, -6.1D-02, -4.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.578463 6 N s 101 -6.798834 4 C s 216 -6.442240 9 H s 73 -5.143245 3 N px 16 4.525140 1 C py 43 3.583758 2 O s 130 3.411906 5 O s 12 3.297516 1 C py 14 2.969831 1 C s 226 -2.935388 10 H s Vector 68 Occ=0.000000D+00 E= 5.040542D-01 MO Center= 8.3D-02, 4.3D-01, -6.9D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.520952 6 N s 188 -13.019232 7 N s 97 -11.159388 4 C s 101 -9.864881 4 C s 14 7.726997 1 C s 10 7.649608 1 C s 190 -5.545083 7 N py 130 4.659483 5 O s 226 -4.001985 10 H s 74 3.809385 3 N py Vector 69 Occ=0.000000D+00 E= 5.205911D-01 MO Center= -2.7D-01, -6.3D-01, 9.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -5.813247 6 N s 97 5.376031 4 C s 10 -4.510550 1 C s 188 3.496609 7 N s 206 3.300416 8 H s 16 2.914391 1 C py 130 -2.389803 5 O s 11 2.329251 1 C px 190 2.112803 7 N py 14 2.082423 1 C s Vector 70 Occ=0.000000D+00 E= 5.451518D-01 MO Center= -2.1D-01, -1.4D-01, 2.5D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.530768 7 N s 159 6.222779 6 N s 97 -4.543977 4 C s 72 3.822602 3 N s 101 -3.457716 4 C s 10 3.071997 1 C s 190 -2.444758 7 N py 14 2.239233 1 C s 43 -1.854485 2 O s 73 1.742500 3 N px Vector 71 Occ=0.000000D+00 E= 5.598136D-01 MO Center= 5.9D-02, -5.8D-01, 1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 20.784883 1 C s 97 13.547563 4 C s 14 6.732050 1 C s 72 -6.656744 3 N s 101 5.783516 4 C s 6 -5.429626 1 C s 188 -4.841415 7 N s 73 -4.544865 3 N px 184 -4.407128 7 N s 43 -4.336999 2 O s Vector 72 Occ=0.000000D+00 E= 5.799988D-01 MO Center= -2.9D-01, -1.2D+00, 4.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -10.471984 3 N s 10 9.749124 1 C s 14 7.550476 1 C s 68 -5.574216 3 N s 16 4.972114 1 C py 206 4.906001 8 H s 74 4.310153 3 N py 12 4.224066 1 C py 216 3.430446 9 H s 6 -2.763201 1 C s Vector 73 Occ=0.000000D+00 E= 6.046449D-01 MO Center= 1.7D-01, -1.7D-01, -2.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.052668 7 N s 159 -4.762901 6 N s 206 3.435373 8 H s 130 -3.309704 5 O s 97 3.192226 4 C s 226 -3.018227 10 H s 190 2.974413 7 N py 99 2.900456 4 C py 68 2.651959 3 N s 161 2.602732 6 N py Vector 74 Occ=0.000000D+00 E= 6.090943D-01 MO Center= 1.0D-01, -3.5D-02, 1.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.522521 3 N s 14 -7.258095 1 C s 68 7.000909 3 N s 16 -6.350806 1 C py 99 5.340725 4 C py 188 4.534552 7 N s 101 4.087070 4 C s 12 -3.781840 1 C py 130 -3.760906 5 O s 190 3.597390 7 N py Vector 75 Occ=0.000000D+00 E= 6.246594D-01 MO Center= -1.9D-02, -4.3D-01, 2.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.168728 4 C s 159 -8.550828 6 N s 188 8.224387 7 N s 10 -6.253096 1 C s 160 4.467334 6 N px 101 3.925698 4 C s 43 3.453600 2 O s 93 -3.137900 4 C s 99 -2.933642 4 C py 155 -2.880788 6 N s Vector 76 Occ=0.000000D+00 E= 6.371239D-01 MO Center= -1.5D-01, -3.5D-01, -1.3D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.724926 4 C s 159 -6.205290 6 N s 10 -6.001323 1 C s 188 5.504872 7 N s 99 -4.374522 4 C py 43 4.263589 2 O s 155 -3.773388 6 N s 68 -3.655028 3 N s 93 -3.083946 4 C s 160 2.986892 6 N px Vector 77 Occ=0.000000D+00 E= 6.598443D-01 MO Center= -2.3D-01, 7.6D-01, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.763456 6 N s 216 7.292866 9 H s 72 -6.357220 3 N s 226 -5.755237 10 H s 73 5.542091 3 N px 102 -5.275983 4 C px 10 -4.652063 1 C s 161 3.981603 6 N py 74 -3.722337 3 N py 98 -3.674354 4 C px Vector 78 Occ=0.000000D+00 E= 6.645508D-01 MO Center= 1.0D-01, -1.7D-01, 5.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.522980 4 C s 11 -6.224988 1 C px 184 5.160981 7 N s 72 -4.300620 3 N s 43 -3.451815 2 O s 93 -3.021315 4 C s 98 3.011556 4 C px 39 -2.946778 2 O s 188 2.936655 7 N s 68 2.900400 3 N s Vector 79 Occ=0.000000D+00 E= 6.937963D-01 MO Center= -2.1D-01, -6.1D-01, 7.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.288973 3 N s 14 -2.312546 1 C s 98 1.793988 4 C px 161 -1.746356 6 N py 188 -1.623734 7 N s 102 1.542971 4 C px 10 -1.464728 1 C s 99 1.225583 4 C py 97 -1.199955 4 C s 100 -1.162765 4 C pz Vector 80 Occ=0.000000D+00 E= 7.206344D-01 MO Center= -3.8D-01, 3.5D-02, -5.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.959796 3 N s 101 -7.038376 4 C s 12 -4.983458 1 C py 155 -4.835578 6 N s 73 4.046553 3 N px 14 3.857902 1 C s 159 -3.732021 6 N s 43 -3.331629 2 O s 216 3.113283 9 H s 10 -2.782579 1 C s Vector 81 Occ=0.000000D+00 E= 7.250178D-01 MO Center= 1.1D-02, 5.2D-01, 3.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 6.146629 3 N s 14 -3.946027 1 C s 99 3.578292 4 C py 184 -2.488334 7 N s 130 -2.440609 5 O s 16 -2.245771 1 C py 69 2.150028 3 N px 155 -1.798416 6 N s 101 1.562496 4 C s 126 -1.402907 5 O s Vector 82 Occ=0.000000D+00 E= 7.309079D-01 MO Center= -2.8D-01, 1.2D+00, -1.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.170014 4 C s 101 7.938304 4 C s 130 -6.637026 5 O s 10 5.448815 1 C s 98 -5.295475 4 C px 99 4.504283 4 C py 14 -4.362284 1 C s 72 -4.078889 3 N s 160 -3.833143 6 N px 132 3.348039 5 O py Vector 83 Occ=0.000000D+00 E= 7.346418D-01 MO Center= -6.2D-03, -1.2D-01, -6.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.820473 1 C s 101 -7.015639 4 C s 72 -6.141022 3 N s 99 -6.084923 4 C py 184 5.253543 7 N s 130 3.849637 5 O s 16 3.591048 1 C py 68 -2.830802 3 N s 98 -2.491127 4 C px 126 2.416584 5 O s Vector 84 Occ=0.000000D+00 E= 7.725136D-01 MO Center= 5.6D-02, 4.8D-01, -8.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.302093 6 N s 101 -2.791225 4 C s 155 -2.763625 6 N s 68 -2.045687 3 N s 11 -1.688537 1 C px 14 1.673485 1 C s 99 -1.664486 4 C py 72 -1.654327 3 N s 73 -1.620229 3 N px 216 -1.214769 9 H s Vector 85 Occ=0.000000D+00 E= 7.745444D-01 MO Center= 5.9D-01, 2.3D-01, 1.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.655880 6 N s 155 -6.655664 6 N s 101 -5.085867 4 C s 160 -4.026926 6 N px 72 -3.695507 3 N s 68 -3.435880 3 N s 188 3.411874 7 N s 11 -3.162381 1 C px 73 -2.974503 3 N px 151 2.416536 6 N s Vector 86 Occ=0.000000D+00 E= 8.182944D-01 MO Center= 4.0D-01, -1.7D-01, 1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.574851 4 C s 188 7.244304 7 N s 159 -5.853607 6 N s 43 -4.760487 2 O s 10 4.384212 1 C s 161 3.483528 6 N py 12 -3.305161 1 C py 156 3.104425 6 N px 226 -2.919271 10 H s 99 -2.653425 4 C py Vector 87 Occ=0.000000D+00 E= 8.291885D-01 MO Center= -2.3D-01, 8.8D-02, 2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 14.166612 3 N s 97 -10.068918 4 C s 159 8.270066 6 N s 72 -7.550737 3 N s 188 -6.679382 7 N s 160 -5.815957 6 N px 101 -4.971026 4 C s 226 4.558879 10 H s 10 -4.432775 1 C s 43 4.142732 2 O s Vector 88 Occ=0.000000D+00 E= 8.393767D-01 MO Center= 1.5D-01, -6.3D-02, -3.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.294693 7 N s 159 -8.714068 6 N s 184 -7.466769 7 N s 72 -7.299232 3 N s 68 5.789839 3 N s 97 4.582759 4 C s 73 -4.142017 3 N px 101 3.491896 4 C s 99 -3.101063 4 C py 14 -2.670535 1 C s Vector 89 Occ=0.000000D+00 E= 8.427039D-01 MO Center= 7.1D-01, -4.1D-01, 1.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.026655 6 N s 188 -14.687163 7 N s 10 11.627527 1 C s 14 9.366866 1 C s 101 -7.572439 4 C s 155 -5.086560 6 N s 160 -5.030487 6 N px 73 -4.271694 3 N px 216 -3.451385 9 H s 130 -2.638666 5 O s Vector 90 Occ=0.000000D+00 E= 8.577203D-01 MO Center= 6.2D-01, -1.2D-01, 1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.970588 6 N s 188 -5.991133 7 N s 101 -3.622168 4 C s 14 3.066844 1 C s 155 -2.784348 6 N s 160 -2.767260 6 N px 97 -2.703548 4 C s 72 -2.303228 3 N s 68 1.993532 3 N s 161 -1.863883 6 N py Vector 91 Occ=0.000000D+00 E= 8.604966D-01 MO Center= -2.4D-01, -5.3D-01, 1.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.416216 7 N s 159 -7.226546 6 N s 101 6.016275 4 C s 184 -5.920608 7 N s 14 -5.389676 1 C s 68 -4.364236 3 N s 73 -4.112209 3 N px 10 4.083291 1 C s 12 3.298480 1 C py 190 3.186885 7 N py Vector 92 Occ=0.000000D+00 E= 8.742703D-01 MO Center= -3.3D-01, -9.0D-01, 2.4D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.782455 3 N s 101 -5.366175 4 C s 159 5.035031 6 N s 14 4.690724 1 C s 184 4.193576 7 N s 188 -4.176815 7 N s 155 -4.109013 6 N s 10 -4.021856 1 C s 16 3.574729 1 C py 186 2.732184 7 N py Vector 93 Occ=0.000000D+00 E= 9.205624D-01 MO Center= 8.2D-02, -5.1D-01, 9.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.539663 6 N s 159 -11.171964 6 N s 101 8.968993 4 C s 43 -7.684785 2 O s 14 -7.309339 1 C s 16 -7.323496 1 C py 188 6.845272 7 N s 97 -5.668899 4 C s 72 4.904621 3 N s 12 -4.853682 1 C py Vector 94 Occ=0.000000D+00 E= 9.481545D-01 MO Center= -1.4D-02, -1.5D-01, -1.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.050721 7 N s 10 -8.933873 1 C s 68 5.804792 3 N s 155 -5.769046 6 N s 11 -5.729813 1 C px 185 -3.915100 7 N px 12 -3.745450 1 C py 98 3.527572 4 C px 43 -3.253424 2 O s 180 -2.973831 7 N s Vector 95 Occ=0.000000D+00 E= 9.615012D-01 MO Center= -8.3D-03, -5.4D-02, 1.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.571568 7 N s 188 -8.540258 7 N s 155 -7.180762 6 N s 159 6.827440 6 N s 43 -4.744637 2 O s 130 4.522421 5 O s 12 -4.402028 1 C py 11 -4.108084 1 C px 161 -3.614334 6 N py 99 -3.422784 4 C py Vector 96 Occ=0.000000D+00 E= 9.707730D-01 MO Center= 7.0D-01, -2.4D-01, 7.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.922540 6 N s 188 -16.683187 7 N s 155 -9.151994 6 N s 10 8.115657 1 C s 14 7.291488 1 C s 101 -6.917148 4 C s 99 -6.725927 4 C py 190 -6.324463 7 N py 68 -6.113441 3 N s 130 5.338383 5 O s Vector 97 Occ=0.000000D+00 E= 1.006981D+00 MO Center= -3.0D-01, -6.6D-01, 5.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.075383 1 C s 184 -5.923675 7 N s 97 5.589434 4 C s 69 -4.942903 3 N px 68 -4.490203 3 N s 99 -4.385606 4 C py 155 -3.708476 6 N s 39 -3.333951 2 O s 159 -2.902489 6 N s 11 2.716226 1 C px Vector 98 Occ=0.000000D+00 E= 1.028531D+00 MO Center= -1.4D-01, 1.1D-01, 4.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.905046 1 C s 184 -2.791898 7 N s 69 -2.426446 3 N px 43 -1.772299 2 O s 155 -1.711983 6 N s 126 -1.506646 5 O s 28 -1.304987 1 C dyz 11 1.236537 1 C px 215 -1.202420 9 H s 158 1.075653 6 N pz Vector 99 Occ=0.000000D+00 E= 1.061908D+00 MO Center= -5.7D-02, -1.7D-01, 9.9D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.781364 2 O s 101 -5.482269 4 C s 97 -4.872693 4 C s 39 -4.373839 2 O s 16 3.823637 1 C py 188 -3.760404 7 N s 126 -3.558924 5 O s 99 3.216358 4 C py 155 3.070925 6 N s 14 2.807103 1 C s Vector 100 Occ=0.000000D+00 E= 1.072802D+00 MO Center= -7.4D-02, 7.6D-01, 3.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.091591 4 C py 130 -5.841020 5 O s 126 -3.897250 5 O s 43 -3.706565 2 O s 128 3.258365 5 O py 188 3.068924 7 N s 160 -2.917234 6 N px 69 2.802457 3 N px 114 2.590117 4 C dyy 68 2.416124 3 N s Vector 101 Occ=0.000000D+00 E= 1.091848D+00 MO Center= -3.5D-01, -1.0D-01, -1.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.005583 3 N s 184 -4.870914 7 N s 97 -4.731134 4 C s 159 4.535502 6 N s 188 -4.523002 7 N s 156 -4.368907 6 N px 99 3.955389 4 C py 101 -2.897460 4 C s 11 2.796233 1 C px 155 2.738139 6 N s Vector 102 Occ=0.000000D+00 E= 1.103674D+00 MO Center= -8.4D-01, -9.5D-01, -9.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.499379 7 N s 101 7.753717 4 C s 159 -6.129819 6 N s 43 -5.938341 2 O s 14 -5.879550 1 C s 16 -5.740748 1 C py 184 3.894173 7 N s 11 -3.717562 1 C px 103 -3.368027 4 C py 68 -2.830965 3 N s Vector 103 Occ=0.000000D+00 E= 1.113603D+00 MO Center= -3.2D-01, -1.0D-01, -5.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.139031 7 N s 10 -7.312126 1 C s 69 5.263016 3 N px 97 4.913724 4 C s 11 -3.204190 1 C px 185 -3.202142 7 N px 215 3.002415 9 H s 155 -2.894880 6 N s 101 -2.855924 4 C s 156 2.600181 6 N px Vector 104 Occ=0.000000D+00 E= 1.154148D+00 MO Center= -6.9D-01, -1.1D+00, 2.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.894187 2 O pz 14 1.523454 1 C s 101 -1.515892 4 C s 71 1.367729 3 N pz 46 -1.186836 2 O pz 17 1.094724 1 C pz 115 1.051693 4 C dyz 16 1.018663 1 C py 100 -0.849048 4 C pz 155 -0.849936 6 N s Vector 105 Occ=0.000000D+00 E= 1.181110D+00 MO Center= -4.1D-01, 1.1D+00, -6.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.194528 2 O s 184 -5.793737 7 N s 12 4.116567 1 C py 11 3.935500 1 C px 126 3.797172 5 O s 130 -3.771525 5 O s 97 3.483109 4 C s 14 2.890395 1 C s 69 -2.111184 3 N px 226 -2.116353 10 H s Vector 106 Occ=0.000000D+00 E= 1.198465D+00 MO Center= -3.3D-01, -2.3D-01, -8.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -12.248418 4 C s 68 11.165615 3 N s 184 -8.720905 7 N s 155 8.013107 6 N s 11 6.936681 1 C px 99 5.145119 4 C py 72 4.813000 3 N s 69 4.075629 3 N px 156 -3.621820 6 N px 188 -2.924170 7 N s Vector 107 Occ=0.000000D+00 E= 1.216877D+00 MO Center= -8.9D-03, 4.1D-01, 1.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.810390 1 C s 184 -3.546274 7 N s 157 -2.964087 6 N py 188 -2.179424 7 N s 6 -2.100339 1 C s 74 1.963598 3 N py 29 -1.911314 1 C dzz 102 1.638697 4 C px 99 1.581339 4 C py 130 -1.484911 5 O s Vector 108 Occ=0.000000D+00 E= 1.225292D+00 MO Center= -3.5D-01, 1.5D+00, -6.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -5.947658 4 C s 68 5.699367 3 N s 10 -4.386083 1 C s 155 2.656999 6 N s 72 2.601745 3 N s 12 -2.244321 1 C py 11 2.188373 1 C px 156 -2.131018 6 N px 126 1.868100 5 O s 14 -1.784264 1 C s Vector 109 Occ=0.000000D+00 E= 1.251823D+00 MO Center= 3.9D-02, 1.3D+00, -5.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.592543 1 C s 188 -4.233422 7 N s 68 -3.740338 3 N s 14 3.247600 1 C s 159 2.897240 6 N s 184 2.812912 7 N s 39 -2.719555 2 O s 101 -2.656112 4 C s 126 2.585030 5 O s 99 -2.303030 4 C py Vector 110 Occ=0.000000D+00 E= 1.255880D+00 MO Center= -3.4D-02, 7.3D-01, -5.1D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.482354 1 C s 97 3.868636 4 C s 72 -3.290408 3 N s 155 -2.584149 6 N s 101 2.469735 4 C s 157 -2.126898 6 N py 126 -2.092166 5 O s 11 -1.972835 1 C px 12 1.828456 1 C py 68 -1.752707 3 N s Vector 111 Occ=0.000000D+00 E= 1.302912D+00 MO Center= -6.1D-01, -4.3D-02, -1.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.090552 2 O s 126 -8.819774 5 O s 159 -8.395155 6 N s 97 8.079027 4 C s 188 7.063180 7 N s 12 7.003871 1 C py 10 -5.864817 1 C s 184 -5.673374 7 N s 11 5.635062 1 C px 70 -5.048166 3 N py Vector 112 Occ=0.000000D+00 E= 1.332037D+00 MO Center= -3.6D-02, -1.7D-01, -5.6D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.061135 1 C s 97 -11.811503 4 C s 12 9.622200 1 C py 159 8.007329 6 N s 39 7.394538 2 O s 188 -7.393699 7 N s 68 -6.363898 3 N s 70 5.086103 3 N py 72 -4.567136 3 N s 157 3.964991 6 N py Vector 113 Occ=0.000000D+00 E= 1.351342D+00 MO Center= 1.6D-01, 9.7D-02, 4.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.892512 7 N s 157 6.465471 6 N py 10 5.795837 1 C s 126 5.461779 5 O s 159 5.282230 6 N s 99 -5.222294 4 C py 12 -4.142786 1 C py 155 -3.906209 6 N s 186 3.363777 7 N py 98 -3.345913 4 C px Vector 114 Occ=0.000000D+00 E= 1.377245D+00 MO Center= 3.1D-01, 7.6D-02, 7.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.680586 7 N s 12 4.375270 1 C py 97 4.238464 4 C s 157 -3.515451 6 N py 98 3.140828 4 C px 39 2.881652 2 O s 159 -2.636286 6 N s 126 -2.498755 5 O s 69 -2.246053 3 N px 70 2.253062 3 N py Vector 115 Occ=0.000000D+00 E= 1.415472D+00 MO Center= -3.1D-01, -1.1D+00, 3.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.145011 2 O s 10 4.220754 1 C s 184 -3.744552 7 N s 99 -3.467968 4 C py 11 3.197580 1 C px 126 2.792418 5 O s 206 -2.626120 8 H s 188 -2.471903 7 N s 6 -2.277918 1 C s 156 2.058644 6 N px Vector 116 Occ=0.000000D+00 E= 1.430302D+00 MO Center= -5.5D-02, -5.8D-01, 2.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 15.866125 1 C s 97 8.731107 4 C s 6 -5.738447 1 C s 101 5.228986 4 C s 99 4.886686 4 C py 27 -4.822345 1 C dyy 68 4.424708 3 N s 43 -4.203444 2 O s 126 -4.174705 5 O s 39 4.123644 2 O s Vector 117 Occ=0.000000D+00 E= 1.440608D+00 MO Center= -3.6D-01, 5.0D-01, -6.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.908123 4 C py 126 -5.733886 5 O s 155 5.352626 6 N s 216 5.054453 9 H s 97 4.930062 4 C s 69 4.445976 3 N px 226 -3.837088 10 H s 130 -3.705616 5 O s 73 3.512360 3 N px 160 3.167984 6 N px Vector 118 Occ=0.000000D+00 E= 1.459966D+00 MO Center= -4.3D-01, 4.1D-01, -4.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 9.359481 4 C py 126 -7.665555 5 O s 68 5.535479 3 N s 10 4.710372 1 C s 156 -4.226508 6 N px 155 4.175389 6 N s 130 -3.753146 5 O s 72 3.101984 3 N s 216 -2.894169 9 H s 70 2.526104 3 N py Vector 119 Occ=0.000000D+00 E= 1.500903D+00 MO Center= -2.4D-01, 1.2D-01, -1.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.131395 5 O s 155 -8.096937 6 N s 184 7.165250 7 N s 159 -6.798619 6 N s 99 -6.727903 4 C py 98 4.737628 4 C px 156 2.834797 6 N px 11 -2.727338 1 C px 206 2.695508 8 H s 39 -2.599378 2 O s Vector 120 Occ=0.000000D+00 E= 1.529340D+00 MO Center= 1.9D-01, 3.3D-01, 6.0D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.267116 4 C s 93 -4.955716 4 C s 72 -4.618022 3 N s 101 4.378533 4 C s 114 -4.105159 4 C dyy 184 4.059295 7 N s 126 3.895120 5 O s 157 3.835655 6 N py 111 -3.758533 4 C dxx 156 -3.440216 6 N px Vector 121 Occ=0.000000D+00 E= 1.561758D+00 MO Center= -8.2D-02, 7.0D-01, -1.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.114555 4 C s 159 -8.991850 6 N s 126 7.900128 5 O s 188 7.000134 7 N s 70 6.640062 3 N py 101 6.539800 4 C s 72 -5.980564 3 N s 99 -5.789430 4 C py 93 -5.677624 4 C s 68 -5.504120 3 N s Vector 122 Occ=0.000000D+00 E= 1.576287D+00 MO Center= -3.3D-01, 9.8D-02, 5.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.681360 4 C s 69 -3.187767 3 N px 216 -3.011668 9 H s 12 2.717485 1 C py 43 2.496454 2 O s 73 -2.314617 3 N px 39 2.257697 2 O s 156 2.246369 6 N px 215 -2.213583 9 H s 225 -2.072703 10 H s Vector 123 Occ=0.000000D+00 E= 1.577957D+00 MO Center= -9.1D-02, -3.8D-01, 7.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.963402 1 C s 97 5.819076 4 C s 68 -5.547660 3 N s 14 5.364578 1 C s 72 -5.003804 3 N s 24 -4.307239 1 C dxx 69 -4.215507 3 N px 6 -3.719081 1 C s 70 -3.630419 3 N py 73 -2.417952 3 N px Vector 124 Occ=0.000000D+00 E= 1.591225D+00 MO Center= 1.8D-01, -2.3D-01, 3.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.619911 4 C s 99 -10.037871 4 C py 68 -9.759275 3 N s 155 -8.938208 6 N s 156 7.789419 6 N px 72 -6.484216 3 N s 69 -6.393136 3 N px 126 5.411434 5 O s 10 4.521328 1 C s 225 -4.320361 10 H s Vector 125 Occ=0.000000D+00 E= 1.605906D+00 MO Center= 9.0D-02, 2.0D-01, -1.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.882394 1 C s 97 -5.012967 4 C s 156 -4.408468 6 N px 99 4.314502 4 C py 126 -4.097539 5 O s 155 4.066615 6 N s 159 4.015788 6 N s 188 -3.910822 7 N s 160 -3.487344 6 N px 225 3.220883 10 H s Vector 126 Occ=0.000000D+00 E= 1.646510D+00 MO Center= 6.5D-02, 1.9D-02, 2.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.749945 3 N s 184 -5.872218 7 N s 155 -5.457734 6 N s 69 5.389235 3 N px 11 4.186464 1 C px 126 -3.950538 5 O s 99 3.638050 4 C py 188 -3.618694 7 N s 159 3.230313 6 N s 215 3.201502 9 H s Vector 127 Occ=0.000000D+00 E= 1.719198D+00 MO Center= 5.8D-01, 8.3D-02, 7.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -1.726238 4 C s 68 1.644585 3 N s 99 1.565191 4 C py 126 -1.547365 5 O s 202 1.526124 7 N dyz 173 1.476138 6 N dyz 184 -1.359028 7 N s 70 -1.331678 3 N py 171 1.334265 6 N dxz 187 1.274279 7 N pz Vector 128 Occ=0.000000D+00 E= 1.742580D+00 MO Center= -1.8D-01, 1.4D+00, -1.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.912428 3 N s 12 -6.219043 1 C py 69 5.399385 3 N px 39 -4.325295 2 O s 184 3.939457 7 N s 10 -3.877935 1 C s 72 3.295925 3 N s 156 -3.035537 6 N px 215 2.848466 9 H s 155 2.539445 6 N s Vector 129 Occ=0.000000D+00 E= 1.827958D+00 MO Center= 1.9D-01, 2.8D-01, 2.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.392406 3 N s 97 -8.019803 4 C s 10 -5.265963 1 C s 159 4.218728 6 N s 184 3.261483 7 N s 70 -2.996116 3 N py 155 2.960742 6 N s 98 -2.930200 4 C px 69 2.615049 3 N px 157 2.590898 6 N py Vector 130 Occ=0.000000D+00 E= 1.849528D+00 MO Center= -5.3D-01, -2.5D-01, -6.8D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.763891 7 N s 155 1.617035 6 N s 113 1.173786 4 C dxz 142 -1.065069 5 O dxz 101 -1.054129 4 C s 55 -1.040959 2 O dxz 97 -0.998479 4 C s 159 0.981545 6 N s 188 -0.787074 7 N s 14 0.756246 1 C s Vector 131 Occ=0.000000D+00 E= 1.891025D+00 MO Center= -8.8D-03, 5.0D-02, 1.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.872431 7 N s 10 -9.792760 1 C s 68 7.360579 3 N s 14 -5.886051 1 C s 69 5.378224 3 N px 101 4.931628 4 C s 11 -4.759956 1 C px 12 -4.261041 1 C py 97 -4.151606 4 C s 72 4.035431 3 N s Vector 132 Occ=0.000000D+00 E= 1.937192D+00 MO Center= 3.2D-01, -4.9D-01, 1.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.415009 7 N s 155 -8.494744 6 N s 186 6.018736 7 N py 157 5.328860 6 N py 10 -4.839660 1 C s 68 -4.347159 3 N s 99 -4.257082 4 C py 97 4.216241 4 C s 180 -3.643033 7 N s 188 -3.582522 7 N s Vector 133 Occ=0.000000D+00 E= 1.957660D+00 MO Center= -6.8D-02, 7.1D-02, 1.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 15.612328 3 N s 155 4.023701 6 N s 184 3.605457 7 N s 12 -2.838720 1 C py 87 -2.723324 3 N dzz 72 -2.583706 3 N s 64 -2.127316 3 N s 97 -2.131510 4 C s 215 -2.114246 9 H s 24 -2.082401 1 C dxx Vector 134 Occ=0.000000D+00 E= 2.008749D+00 MO Center= 4.6D-02, 1.2D-01, -2.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 10.460416 6 N s 184 -10.356412 7 N s 11 4.784937 1 C px 68 4.667859 3 N s 185 3.882840 7 N px 156 -2.732683 6 N px 98 -2.503358 4 C px 97 -2.291257 4 C s 99 2.168939 4 C py 101 1.936269 4 C s Vector 135 Occ=0.000000D+00 E= 2.022267D+00 MO Center= 1.0D-02, -2.2D-01, 6.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.295010 7 N s 159 -3.573446 6 N s 11 -3.478830 1 C px 185 -3.096175 7 N px 188 3.072437 7 N s 68 -2.233522 3 N s 10 -2.016143 1 C s 157 -1.802354 6 N py 98 1.741430 4 C px 156 1.637868 6 N px Vector 136 Occ=0.000000D+00 E= 2.033204D+00 MO Center= 3.9D-01, 2.3D-01, 5.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 17.785455 6 N s 159 -13.276944 6 N s 188 7.482049 7 N s 68 -6.553660 3 N s 101 5.950894 4 C s 72 5.036175 3 N s 14 -4.479591 1 C s 184 -4.290935 7 N s 225 -3.981138 10 H s 161 3.555087 6 N py Vector 137 Occ=0.000000D+00 E= 2.054820D+00 MO Center= -5.1D-01, -1.1D+00, 4.0D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.608026 6 N s 159 -2.524579 6 N s 28 2.435749 1 C dyz 184 2.236990 7 N s 57 1.612411 2 O dyz 10 -1.506748 1 C s 188 1.508233 7 N s 73 1.376258 3 N px 160 1.295966 6 N px 84 -1.248328 3 N dxz Vector 138 Occ=0.000000D+00 E= 2.111554D+00 MO Center= 1.8D-01, -3.6D-01, 6.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.946023 3 N s 10 -4.376330 1 C s 99 3.191585 4 C py 159 -3.083498 6 N s 184 3.077041 7 N s 157 -2.924420 6 N py 186 -2.935893 7 N py 201 -2.668090 7 N dyy 185 -2.612676 7 N px 188 2.569608 7 N s Vector 139 Occ=0.000000D+00 E= 2.138742D+00 MO Center= 3.3D-02, -3.2D-04, 1.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.417625 9 H s 72 5.483106 3 N s 39 -5.208765 2 O s 188 -5.042855 7 N s 159 4.983319 6 N s 114 4.498692 4 C dyy 225 4.519481 10 H s 184 3.924166 7 N s 82 -3.697557 3 N dxx 126 -3.699333 5 O s Vector 140 Occ=0.000000D+00 E= 2.166360D+00 MO Center= -2.7D-01, -5.1D-01, -1.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.034261 2 O s 184 5.085168 7 N s 205 -4.624548 8 H s 68 3.948757 3 N s 114 3.945508 4 C dyy 40 3.249501 2 O px 27 -3.054461 1 C dyy 225 3.010602 10 H s 10 -2.631827 1 C s 25 -2.588062 1 C dxy Vector 141 Occ=0.000000D+00 E= 2.208971D+00 MO Center= 2.6D-01, -7.5D-01, 1.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.652773 7 N s 188 -8.722072 7 N s 155 -6.396463 6 N s 159 4.793911 6 N s 25 4.118593 1 C dxy 68 -4.059238 3 N s 180 -3.614501 7 N s 14 3.419933 1 C s 203 -3.007297 7 N dzz 198 -2.987347 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.229983D+00 MO Center= -1.1D-01, 1.4D+00, -1.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.288672 7 N s 115 -2.876664 4 C dyz 188 -2.873035 7 N s 144 -1.987659 5 O dyz 159 1.987060 6 N s 155 -1.896639 6 N s 14 1.705662 1 C s 101 -1.555224 4 C s 99 -1.372952 4 C py 129 1.247350 5 O pz Vector 143 Occ=0.000000D+00 E= 2.244280D+00 MO Center= 2.7D-01, -1.3D-01, 9.4D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.063355 7 N s 184 -3.984859 7 N s 215 3.316943 9 H s 225 3.054139 10 H s 12 -2.927142 1 C py 43 -2.934228 2 O s 14 -2.769730 1 C s 205 -2.542007 8 H s 130 -2.501831 5 O s 41 -2.320724 2 O py Vector 144 Occ=0.000000D+00 E= 2.385417D+00 MO Center= -2.5D-01, -6.9D-01, 5.2D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.516597 6 N s 155 -5.819794 6 N s 205 5.454174 8 H s 39 -5.396096 2 O s 188 -4.631199 7 N s 10 3.193489 1 C s 70 2.798102 3 N py 68 -2.637603 3 N s 101 -2.506196 4 C s 172 2.108954 6 N dyy Vector 145 Occ=0.000000D+00 E= 2.390653D+00 MO Center= -6.5D-02, 2.3D-01, -7.5D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 5.515437 9 H s 225 -4.687262 10 H s 159 4.457919 6 N s 82 -4.125775 3 N dxx 72 -3.749548 3 N s 112 3.468747 4 C dxy 169 3.305269 6 N dxx 64 -3.188254 3 N s 151 2.890754 6 N s 155 -2.896534 6 N s Vector 146 Occ=0.000000D+00 E= 2.544639D+00 MO Center= -2.2D-01, -9.9D-01, 8.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.595555 2 O s 12 3.808350 1 C py 225 -3.785105 10 H s 41 3.301044 2 O py 156 2.597836 6 N px 11 2.516523 1 C px 157 2.523352 6 N py 6 -2.474245 1 C s 40 2.357159 2 O px 27 -2.338645 1 C dyy Vector 147 Occ=0.000000D+00 E= 2.588489D+00 MO Center= -4.0D-01, -1.3D+00, 8.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.355068 2 O s 25 -4.113400 1 C dxy 12 3.185969 1 C py 14 2.399430 1 C s 205 -2.346109 8 H s 184 2.148076 7 N s 41 2.084139 2 O py 101 -1.929631 4 C s 24 -1.858341 1 C dxx 68 -1.772836 3 N s Vector 148 Occ=0.000000D+00 E= 2.671170D+00 MO Center= 3.0D-02, 1.3D+00, -6.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.005578 4 C dxy 159 -3.743551 6 N s 188 3.005149 7 N s 25 2.971115 1 C dxy 126 2.529910 5 O s 155 2.325069 6 N s 14 -2.298830 1 C s 101 2.224258 4 C s 39 -1.878583 2 O s 172 -1.868197 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.712525D+00 MO Center= -2.7D-01, 1.9D+00, -1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.856961 5 O s 99 -7.299607 4 C py 39 -6.277906 2 O s 128 -6.173181 5 O py 184 5.008796 7 N s 12 -4.661985 1 C py 93 -4.528641 4 C s 155 -4.529628 6 N s 114 -4.040842 4 C dyy 97 -3.456778 4 C s Vector 150 Occ=0.000000D+00 E= 2.819478D+00 MO Center= -6.5D-01, -1.8D+00, 1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.080217 4 C s 68 -4.137061 3 N s 39 4.060577 2 O s 16 -3.849426 1 C py 14 -3.820340 1 C s 43 -3.449240 2 O s 188 2.996462 7 N s 10 2.837950 1 C s 159 -2.369176 6 N s 72 2.167406 3 N s Vector 151 Occ=0.000000D+00 E= 2.890503D+00 MO Center= -2.2D-01, -4.3D-01, 2.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.618003 1 C pz 5 -1.136053 1 C pz 160 -1.000139 6 N px 73 -0.901878 3 N px 96 0.898600 4 C pz 226 0.813607 10 H s 10 0.752911 1 C s 216 -0.729169 9 H s 92 -0.641813 4 C pz 13 -0.626724 1 C pz Vector 152 Occ=0.000000D+00 E= 2.914896D+00 MO Center= -2.0D-01, 6.1D-01, -5.9D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.631400 4 C pz 101 -1.486082 4 C s 14 1.175302 1 C s 92 -1.113812 4 C pz 9 -0.933836 1 C pz 16 0.901155 1 C py 68 0.844244 3 N s 100 -0.782294 4 C pz 126 -0.767196 5 O s 159 0.656357 6 N s Vector 153 Occ=0.000000D+00 E= 3.080514D+00 MO Center= 1.3D-02, 5.3D-01, -2.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.993996 7 N s 69 4.717845 3 N px 215 4.669728 9 H s 225 -4.455005 10 H s 159 -4.053055 6 N s 156 3.926241 6 N px 188 2.703464 7 N s 11 -2.447337 1 C px 72 2.182988 3 N s 14 -1.956040 1 C s Vector 154 Occ=0.000000D+00 E= 3.200746D+00 MO Center= -5.2D-01, 1.1D+00, -1.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.235357 5 O s 39 4.055513 2 O s 43 -2.802002 2 O s 99 -2.549790 4 C py 143 -2.392858 5 O dyy 140 -2.266369 5 O dxx 145 -2.242149 5 O dzz 155 -2.161163 6 N s 130 -1.995115 5 O s 14 1.814890 1 C s Vector 155 Occ=0.000000D+00 E= 3.228710D+00 MO Center= -5.4D-01, -3.7D-01, -3.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -6.174476 5 O s 39 6.006353 2 O s 12 3.244358 1 C py 69 -2.838246 3 N px 114 2.653872 4 C dyy 72 -2.610655 3 N s 159 -2.328147 6 N s 93 2.002920 4 C s 215 -1.987600 9 H s 53 -1.885549 2 O dxx Vector 156 Occ=0.000000D+00 E= 3.246272D+00 MO Center= -2.8D-01, 3.9D-02, -7.9D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.323800 2 O s 126 -3.388397 5 O s 99 2.511071 4 C py 69 2.388674 3 N px 72 2.211969 3 N s 184 -2.115110 7 N s 155 2.052567 6 N s 68 1.868787 3 N s 114 -1.656928 4 C dyy 215 1.662410 9 H s Vector 157 Occ=0.000000D+00 E= 3.266113D+00 MO Center= -2.2D-01, -1.4D-01, 1.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.665348 2 O s 184 -4.518675 7 N s 126 -4.298077 5 O s 99 3.447181 4 C py 155 2.973489 6 N s 72 2.653640 3 N s 69 2.384641 3 N px 157 -2.086741 6 N py 114 -2.056696 4 C dyy 43 -1.917648 2 O s Vector 158 Occ=0.000000D+00 E= 3.287895D+00 MO Center= -1.6D-01, 2.1D-01, -3.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.837356 5 O s 184 2.493347 7 N s 99 -2.071681 4 C py 156 1.905333 6 N px 155 -1.837673 6 N s 225 -1.774017 10 H s 68 -1.642572 3 N s 157 1.247464 6 N py 72 -1.125393 3 N s 22 -1.116302 1 C dyz Vector 159 Occ=0.000000D+00 E= 3.336043D+00 MO Center= -1.7D-01, 3.7D-01, -3.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.242826 7 N s 39 -2.116988 2 O s 155 -2.036658 6 N s 68 -1.898699 3 N s 126 1.834089 5 O s 99 -1.819970 4 C py 157 1.548662 6 N py 11 -1.515881 1 C px 72 -1.364882 3 N s 156 1.341866 6 N px Vector 160 Occ=0.000000D+00 E= 3.400220D+00 MO Center= -2.9D-01, 2.5D-01, -5.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.822831 4 C s 68 -3.937890 3 N s 184 3.916638 7 N s 155 -3.736927 6 N s 99 -3.581965 4 C py 10 -2.991680 1 C s 11 -2.371297 1 C px 130 1.686882 5 O s 98 1.545889 4 C px 69 -1.478143 3 N px Vector 161 Occ=0.000000D+00 E= 3.439889D+00 MO Center= -1.2D-01, 3.0D-01, -2.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.347093 4 C s 10 2.334568 1 C s 184 -2.260774 7 N s 68 -2.181003 3 N s 126 -1.977216 5 O s 159 -1.784911 6 N s 155 1.484403 6 N s 101 1.319483 4 C s 114 1.261600 4 C dyy 39 1.071783 2 O s Vector 162 Occ=0.000000D+00 E= 3.443901D+00 MO Center= -1.7D-01, 2.2D-01, -8.8D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.586287 1 C s 184 -3.322186 7 N s 126 -2.826908 5 O s 39 2.276053 2 O s 97 1.969040 4 C s 12 1.778580 1 C py 11 1.437181 1 C px 99 1.355889 4 C py 68 -1.337319 3 N s 155 1.210405 6 N s Vector 163 Occ=0.000000D+00 E= 3.467228D+00 MO Center= -2.2D-01, 3.2D-01, -4.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.092749 6 N s 97 -2.967060 4 C s 156 -2.474951 6 N px 98 -2.038274 4 C px 126 -2.038021 5 O s 99 1.976943 4 C py 112 1.797343 4 C dxy 184 -1.785416 7 N s 225 1.545422 10 H s 25 1.499986 1 C dxy Vector 164 Occ=0.000000D+00 E= 3.530644D+00 MO Center= -2.5D-01, 4.0D-01, -5.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.827832 3 N s 112 -2.764351 4 C dxy 69 2.623842 3 N px 97 -2.530341 4 C s 99 2.373742 4 C py 98 2.079043 4 C px 94 1.950132 4 C px 39 1.829856 2 O s 72 1.834842 3 N s 70 1.793384 3 N py Vector 165 Occ=0.000000D+00 E= 3.581556D+00 MO Center= 2.8D-02, 6.7D-02, 1.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.851321 3 N s 155 3.803312 6 N s 10 -3.458473 1 C s 69 3.190798 3 N px 215 2.794944 9 H s 68 2.683340 3 N s 126 -2.553505 5 O s 99 2.066319 4 C py 159 -2.076448 6 N s 184 -1.994347 7 N s Vector 166 Occ=0.000000D+00 E= 3.620514D+00 MO Center= -1.9D-01, -2.5D-01, 1.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.395549 1 C s 97 -3.346904 4 C s 70 2.600238 3 N py 99 2.317433 4 C py 215 2.084898 9 H s 155 1.654902 6 N s 12 1.570084 1 C py 69 1.512926 3 N px 188 -1.427227 7 N s 72 1.373936 3 N s Vector 167 Occ=0.000000D+00 E= 3.663049D+00 MO Center= 2.3D-01, 3.3D-02, 5.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.389260 2 O s 184 -4.090859 7 N s 159 3.024257 6 N s 126 -2.891998 5 O s 155 2.813221 6 N s 25 -2.631067 1 C dxy 188 -2.482327 7 N s 12 2.323864 1 C py 185 1.920727 7 N px 11 1.736675 1 C px Vector 168 Occ=0.000000D+00 E= 3.678926D+00 MO Center= -1.2D-01, -1.1D-01, 4.3D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.747672 1 C s 184 -4.226557 7 N s 159 3.661909 6 N s 188 -3.667657 7 N s 126 -3.559881 5 O s 12 2.555243 1 C py 39 2.470252 2 O s 155 2.357323 6 N s 215 -2.320068 9 H s 185 1.888276 7 N px Vector 169 Occ=0.000000D+00 E= 3.696971D+00 MO Center= -2.7D-01, -5.8D-02, -4.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.283085 2 O s 184 -2.741083 7 N s 8 2.184720 1 C py 25 -2.166955 1 C dxy 155 2.068602 6 N s 97 -1.876304 4 C s 11 1.557023 1 C px 159 1.399427 6 N s 12 1.328559 1 C py 41 1.297844 2 O py Vector 170 Occ=0.000000D+00 E= 3.766245D+00 MO Center= -2.9D-01, -2.5D+00, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 1.445130 6 N s 188 -1.269066 7 N s 210 -1.133557 8 H pz 39 1.060312 2 O s 25 -0.938355 1 C dxy 12 0.898096 1 C py 190 -0.771609 7 N py 10 0.758660 1 C s 126 -0.683015 5 O s 213 0.684382 8 H pz Vector 171 Occ=0.000000D+00 E= 3.794810D+00 MO Center= -2.7D-01, 3.5D-01, -4.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.468977 6 N s 97 -1.289391 4 C s 159 1.239922 6 N s 184 -1.101376 7 N s 25 -0.931543 1 C dxy 156 -0.893717 6 N px 39 0.774634 2 O s 115 -0.772813 4 C dyz 99 0.768228 4 C py 220 -0.767496 9 H pz Vector 172 Occ=0.000000D+00 E= 3.833681D+00 MO Center= -1.8D-01, 6.6D-02, -1.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.914700 3 N s 97 -4.876856 4 C s 99 4.890165 4 C py 155 4.370085 6 N s 69 4.239438 3 N px 126 -4.238427 5 O s 10 -3.714142 1 C s 72 3.467707 3 N s 156 -2.567123 6 N px 12 -2.427546 1 C py Vector 173 Occ=0.000000D+00 E= 3.919769D+00 MO Center= 3.2D-01, 3.5D-01, 2.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.596869 7 N s 39 -2.808471 2 O s 97 2.805328 4 C s 10 -2.220734 1 C s 12 -2.204420 1 C py 188 1.970587 7 N s 111 -1.826895 4 C dxx 112 -1.765183 4 C dxy 93 -1.680237 4 C s 226 -1.684974 10 H s Vector 174 Occ=0.000000D+00 E= 3.967692D+00 MO Center= 1.0D+00, -1.3D-01, 1.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.255761 4 C s 99 -1.792406 4 C py 68 -1.745794 3 N s 155 -1.693859 6 N s 156 1.406279 6 N px 126 1.347345 5 O s 10 1.194413 1 C s 72 -1.147576 3 N s 183 -1.143002 7 N pz 225 -1.121765 10 H s Vector 175 Occ=0.000000D+00 E= 4.046955D+00 MO Center= -3.6D-01, -9.6D-01, 1.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.626199 3 N s 184 -2.939879 7 N s 155 2.725322 6 N s 99 2.427837 4 C py 69 2.014416 3 N px 97 -1.911869 4 C s 11 1.897670 1 C px 12 -1.869353 1 C py 188 -1.838341 7 N s 70 -1.516632 3 N py Vector 176 Occ=0.000000D+00 E= 4.057247D+00 MO Center= -6.0D-01, -5.2D-01, 6.0D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.720786 7 N s 25 1.306123 1 C dxy 71 1.035656 3 N pz 67 -0.987446 3 N pz 11 -0.977976 1 C px 188 0.943246 7 N s 159 -0.876864 6 N s 41 -0.841928 2 O py 63 0.777880 3 N pz 68 -0.757780 3 N s Vector 177 Occ=0.000000D+00 E= 4.069338D+00 MO Center= -1.9D-01, -1.3D-01, 4.6D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.568533 1 C dxy 39 -1.909620 2 O s 10 1.556866 1 C s 226 -1.491247 10 H s 97 1.135254 4 C s 155 -1.124808 6 N s 156 1.122582 6 N px 216 1.115387 9 H s 14 1.100746 1 C s 184 1.103588 7 N s Vector 178 Occ=0.000000D+00 E= 4.104127D+00 MO Center= 7.6D-01, 1.3D-01, 1.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.290445 3 N s 155 2.038530 6 N s 99 1.775748 4 C py 126 -1.580033 5 O s 156 -1.566482 6 N px 12 -1.372080 1 C py 98 -1.363086 4 C px 158 -1.253048 6 N pz 97 -1.239066 4 C s 154 1.080500 6 N pz Vector 179 Occ=0.000000D+00 E= 4.129805D+00 MO Center= 3.0D-01, 2.9D-01, 1.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 2.625807 6 N py 184 2.543217 7 N s 39 -2.093565 2 O s 12 -2.021705 1 C py 98 -2.023051 4 C px 70 -1.853786 3 N py 25 1.578077 1 C dxy 186 1.397238 7 N py 82 -1.306113 3 N dxx 159 1.277387 6 N s Vector 180 Occ=0.000000D+00 E= 4.183157D+00 MO Center= -6.3D-01, -9.1D-01, 5.0D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.519786 7 N s 99 3.204814 4 C py 159 2.966620 6 N s 126 -2.655963 5 O s 155 2.593331 6 N s 68 2.542536 3 N s 97 -2.547784 4 C s 188 -2.397410 7 N s 72 1.888808 3 N s 10 1.833789 1 C s Vector 181 Occ=0.000000D+00 E= 4.219154D+00 MO Center= 5.8D-01, 1.5D-01, 8.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.050563 6 N s 68 3.521518 3 N s 184 2.315885 7 N s 114 -2.201532 4 C dyy 156 -2.113253 6 N px 69 2.087839 3 N px 93 -2.082096 4 C s 99 1.924855 4 C py 111 -1.853966 4 C dxx 95 1.814793 4 C py Vector 182 Occ=0.000000D+00 E= 4.318845D+00 MO Center= 5.5D-01, 3.6D-01, 5.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -5.833227 4 C s 68 5.795370 3 N s 69 4.098745 3 N px 155 3.553167 6 N s 156 -3.131749 6 N px 99 3.072067 4 C py 10 -2.495605 1 C s 114 -2.300400 4 C dyy 12 -1.846689 1 C py 72 1.792860 3 N s Vector 183 Occ=0.000000D+00 E= 4.325754D+00 MO Center= -9.4D-01, -8.8D-01, 1.2D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.857302 1 C px 39 2.561071 2 O s 70 -2.551000 3 N py 184 -2.248764 7 N s 114 1.934756 4 C dyy 97 1.803435 4 C s 156 1.511903 6 N px 206 -1.384600 8 H s 14 -1.368949 1 C s 74 -1.309784 3 N py Vector 184 Occ=0.000000D+00 E= 4.869356D+00 MO Center= 1.2D-01, -6.1D-02, 3.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.301271 3 N dyz 184 -0.947231 7 N s 167 0.908697 6 N dyz 86 -0.892590 3 N dyz 196 0.844283 7 N dyz 173 -0.785493 6 N dyz 194 0.733873 7 N dxz 202 -0.712457 7 N dyz 11 0.636070 1 C px 200 -0.562866 7 N dxz Vector 185 Occ=0.000000D+00 E= 4.907550D+00 MO Center= 1.0D+00, 1.3D-01, 1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.327011 7 N s 165 -1.158967 6 N dxz 167 1.031198 6 N dyz 194 -0.978541 7 N dxz 6 -0.865407 1 C s 171 0.866982 6 N dxz 155 0.802500 6 N s 200 0.765030 7 N dxz 173 -0.707602 6 N dyz 24 -0.702786 1 C dxx Vector 186 Occ=0.000000D+00 E= 4.915329D+00 MO Center= 6.6D-01, -5.7D-01, 1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.534880 7 N s 6 -3.155820 1 C s 24 -2.529945 1 C dxx 27 -2.061952 1 C dyy 185 -1.976639 7 N px 181 -1.871747 7 N px 68 -1.723109 3 N s 198 1.671033 7 N dxx 7 -1.647472 1 C px 10 1.518176 1 C s Vector 187 Occ=0.000000D+00 E= 4.951869D+00 MO Center= 6.6D-01, -6.4D-01, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.585132 7 N dyz 202 -1.215815 7 N dyz 194 -0.824274 7 N dxz 80 -0.642610 3 N dyz 10 -0.629611 1 C s 86 0.617091 3 N dyz 200 0.583980 7 N dxz 28 0.538970 1 C dyz 187 -0.476697 7 N pz 68 0.441450 3 N s Vector 188 Occ=0.000000D+00 E= 4.977839D+00 MO Center= 1.3D-01, 5.6D-02, 2.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.249772 1 C s 97 -2.930546 4 C s 184 -2.797316 7 N s 155 2.650267 6 N s 93 1.523225 4 C s 157 -1.334379 6 N py 66 -1.326532 3 N py 186 -1.266408 7 N py 95 -1.219029 4 C py 159 -1.132484 6 N s Vector 189 Occ=0.000000D+00 E= 4.997635D+00 MO Center= 1.1D-01, 2.6D-01, 1.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.667012 1 C s 167 1.114508 6 N dyz 97 -0.996000 4 C s 173 -0.891049 6 N dyz 80 -0.886306 3 N dyz 78 -0.864078 3 N dxz 84 0.832889 3 N dxz 86 0.718575 3 N dyz 115 0.671256 4 C dyz 39 -0.665157 2 O s Vector 190 Occ=0.000000D+00 E= 5.032834D+00 MO Center= -6.5D-01, -6.9D-02, -7.8D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.438683 3 N dxz 84 -1.312946 3 N dxz 10 1.123286 1 C s 184 -1.108287 7 N s 68 -0.880667 3 N s 80 -0.828553 3 N dyz 86 0.736735 3 N dyz 39 -0.657737 2 O s 188 0.649801 7 N s 159 -0.631001 6 N s Vector 191 Occ=0.000000D+00 E= 5.075145D+00 MO Center= 6.1D-01, 3.2D-02, 1.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.365370 6 N dxz 171 -1.277211 6 N dxz 10 1.012721 1 C s 200 1.003596 7 N dxz 194 -0.989066 7 N dxz 184 -0.744788 7 N s 155 -0.699980 6 N s 68 -0.684318 3 N s 26 0.673527 1 C dxz 78 0.597413 3 N dxz Vector 192 Occ=0.000000D+00 E= 5.096286D+00 MO Center= 1.3D-01, 5.0D-01, -3.9D-04, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.125544 3 N s 184 3.224039 7 N s 97 -2.643666 4 C s 188 -2.333885 7 N s 157 2.172589 6 N py 159 2.098243 6 N s 186 1.782138 7 N py 10 -1.722395 1 C s 126 1.485172 5 O s 155 -1.448245 6 N s Vector 193 Occ=0.000000D+00 E= 5.111843D+00 MO Center= -7.2D-01, -1.5D+00, 5.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.295582 2 O pz 68 -1.199677 3 N s 34 -1.050350 2 O pz 155 -1.041289 6 N s 10 0.998148 1 C s 42 -0.823123 2 O pz 84 -0.732253 3 N dxz 184 -0.735288 7 N s 78 0.710732 3 N dxz 97 0.646915 4 C s Vector 194 Occ=0.000000D+00 E= 5.127230D+00 MO Center= -1.2D-01, 2.5D-01, -2.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.915392 7 N s 10 -2.566974 1 C s 215 -1.779755 9 H s 155 1.541988 6 N s 65 -1.277522 3 N px 97 -1.060540 4 C s 82 1.040599 3 N dxx 25 -1.021191 1 C dxy 69 -0.923777 3 N px 99 -0.853155 4 C py Vector 195 Occ=0.000000D+00 E= 5.156380D+00 MO Center= 6.2D-01, 2.1D-01, 9.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.463191 3 N s 170 2.161031 6 N dxy 155 -2.085605 6 N s 157 -1.872971 6 N py 101 -1.753972 4 C s 14 1.678257 1 C s 126 -1.616625 5 O s 98 1.531177 4 C px 39 1.473899 2 O s 93 1.390602 4 C s Vector 196 Occ=0.000000D+00 E= 5.206039D+00 MO Center= -2.8D-01, 2.0D+00, -1.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.438499 5 O pz 121 -1.163763 5 O pz 68 -1.081088 3 N s 184 -0.893588 7 N s 129 -0.845439 5 O pz 133 0.496061 5 O pz 171 0.490304 6 N dxz 155 0.472594 6 N s 104 -0.467231 4 C pz 6 0.452094 1 C s Vector 197 Occ=0.000000D+00 E= 5.235771D+00 MO Center= 2.4D-01, 1.3D-01, 3.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.988216 7 N s 126 2.040882 5 O s 170 -2.002464 6 N dxy 12 -1.958630 1 C py 185 -1.800922 7 N px 68 1.704292 3 N s 199 -1.660445 7 N dxy 83 -1.648004 3 N dxy 11 -1.544640 1 C px 99 -1.528361 4 C py Vector 198 Occ=0.000000D+00 E= 5.278504D+00 MO Center= 6.6D-01, -8.8D-02, 1.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.734513 6 N s 184 -5.494083 7 N s 186 -2.292765 7 N py 12 1.919359 1 C py 39 1.902331 2 O s 159 -1.885500 6 N s 11 1.581296 1 C px 199 1.436172 7 N dxy 193 -1.233652 7 N dxy 185 1.128449 7 N px Vector 199 Occ=0.000000D+00 E= 5.291215D+00 MO Center= -5.8D-01, -4.2D-02, -7.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.714718 6 N s 188 -3.442676 7 N s 68 -3.372307 3 N s 101 -3.073884 4 C s 83 -2.873019 3 N dxy 155 -2.776491 6 N s 14 2.608824 1 C s 93 1.984297 4 C s 99 -1.892087 4 C py 186 1.582601 7 N py Vector 200 Occ=0.000000D+00 E= 5.329475D+00 MO Center= 7.2D-01, 1.8D-01, 1.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.746139 6 N s 184 -2.443075 7 N s 99 2.070246 4 C py 126 -1.524585 5 O s 156 -1.321807 6 N px 186 -1.163706 7 N py 130 -1.114379 5 O s 98 -1.000913 4 C px 170 -0.980558 6 N dxy 164 0.964552 6 N dxy Vector 201 Occ=0.000000D+00 E= 5.398599D+00 MO Center= -4.1D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.247656 1 C s 188 -2.098877 7 N s 14 1.604311 1 C s 159 1.521653 6 N s 101 -1.291012 4 C s 85 1.205944 3 N dyy 216 -1.193065 9 H s 6 -1.175463 1 C s 24 -1.070825 1 C dxx 73 -1.069361 3 N px Vector 202 Occ=0.000000D+00 E= 5.595644D+00 MO Center= 8.0D-01, -3.7D-01, 1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.585894 7 N s 155 -3.863432 6 N s 159 3.011861 6 N s 25 2.702560 1 C dxy 188 -2.697713 7 N s 180 -1.929668 7 N s 101 -1.804585 4 C s 97 -1.781543 4 C s 225 1.678797 10 H s 203 -1.475426 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.749060D+00 MO Center= -4.0D-02, 2.7D-01, -1.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.686506 7 N s 159 -2.524294 6 N s 215 2.397363 9 H s 72 2.381268 3 N s 112 -2.237772 4 C dxy 65 1.752095 3 N px 225 -1.696058 10 H s 152 1.657924 6 N px 69 1.418099 3 N px 156 1.399030 6 N px Vector 204 Occ=0.000000D+00 E= 5.796708D+00 MO Center= -3.1D-01, -8.7D-01, 6.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.271261 7 N s 112 -2.168745 4 C dxy 68 1.988961 3 N s 69 1.572734 3 N px 10 -1.547755 1 C s 12 -1.518207 1 C py 25 -1.503000 1 C dxy 83 1.464663 3 N dxy 159 -1.457398 6 N s 72 1.398222 3 N s Vector 205 Occ=0.000000D+00 E= 5.797476D+00 MO Center= 2.9D-01, 1.9D-01, 3.6D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.998796 4 C s 114 -1.643080 4 C dyy 126 1.345131 5 O s 99 -1.314900 4 C py 12 1.267098 1 C py 156 1.264416 6 N px 82 1.147533 3 N dxx 226 -1.096363 10 H s 153 -1.035620 6 N py 215 -1.033524 9 H s Vector 206 Occ=0.000000D+00 E= 5.961118D+00 MO Center= -1.2D-01, -6.2D-01, 5.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.623330 6 N s 27 -2.138322 1 C dyy 68 1.748229 3 N s 7 1.639371 1 C px 112 1.465149 4 C dxy 11 1.381380 1 C px 69 1.388286 3 N px 72 1.381179 3 N s 114 -1.349971 4 C dyy 170 1.298166 6 N dxy Vector 207 Occ=0.000000D+00 E= 6.008767D+00 MO Center= -1.0D-01, 3.0D-01, -2.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.574722 3 N s 215 -3.487372 9 H s 225 2.915972 10 H s 155 -2.374791 6 N s 82 2.249241 3 N dxx 159 1.791485 6 N s 170 -1.775801 6 N dxy 72 -1.649536 3 N s 156 -1.594393 6 N px 221 -1.571029 9 H px Vector 208 Occ=0.000000D+00 E= 6.318379D+00 MO Center= -5.7D-01, -1.4D+00, 6.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.344768 1 C dxy 37 -2.001246 2 O py 8 -1.525419 1 C py 27 1.438986 1 C dyy 54 -1.373113 2 O dxy 93 1.296976 4 C s 155 -1.293252 6 N s 7 -1.270935 1 C px 114 1.153492 4 C dyy 33 1.115674 2 O py Vector 209 Occ=0.000000D+00 E= 6.600263D+00 MO Center= -3.2D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.377716 4 C dyy 95 2.818960 4 C py 124 2.333451 5 O py 93 1.952777 4 C s 25 -1.807994 1 C dxy 143 -1.659418 5 O dyy 155 -1.652801 6 N s 112 -1.622561 4 C dxy 126 -1.489348 5 O s 128 1.401532 5 O py Vector 210 Occ=0.000000D+00 E= 6.842962D+00 MO Center= -4.0D-01, 2.0D+00, -1.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.768439 5 O dxz 142 -0.919832 5 O dxz 113 0.454805 4 C dxz 49 0.414027 2 O dxz 138 0.414239 5 O dyz 51 -0.261991 2 O dyz 134 -0.252023 5 O dxx 55 -0.238850 2 O dxz 139 0.232076 5 O dzz 144 -0.218870 5 O dyz Vector 211 Occ=0.000000D+00 E= 6.869503D+00 MO Center= -8.5D-01, -1.8D+00, 5.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.545952 2 O dxz 55 -0.931049 2 O dxz 136 -0.540013 5 O dxz 52 0.496121 2 O dzz 51 -0.486209 2 O dyz 25 0.428751 1 C dxy 48 0.421817 2 O dxy 47 -0.404338 2 O dxx 54 -0.340110 2 O dxy 58 -0.312789 2 O dzz Vector 212 Occ=0.000000D+00 E= 6.908974D+00 MO Center= -3.6D-01, 2.4D+00, -1.9D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.343617 4 C dyy 126 -0.934128 5 O s 134 -0.923713 5 O dxx 112 -0.885467 4 C dxy 139 0.879599 5 O dzz 95 0.837960 4 C py 99 0.654212 4 C py 145 -0.635322 5 O dzz 93 0.626350 4 C s 124 0.624646 5 O py Vector 213 Occ=0.000000D+00 E= 6.935574D+00 MO Center= -8.9D-01, -2.1D+00, 7.4D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.773577 2 O dyz 57 -1.204138 2 O dyz 49 0.763909 2 O dxz 28 -0.618887 1 C dyz 55 -0.515937 2 O dxz 26 -0.428358 1 C dxz 42 -0.339233 2 O pz 48 -0.318598 2 O dxy 68 -0.291738 3 N s 159 -0.286041 6 N s Vector 214 Occ=0.000000D+00 E= 7.088556D+00 MO Center= -3.6D-01, 2.4D+00, -1.8D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.939379 5 O dyz 144 -1.437397 5 O dyz 115 -1.063847 4 C dyz 129 0.526920 5 O pz 136 -0.380214 5 O dxz 135 -0.309811 5 O dxy 142 0.283729 5 O dxz 171 0.264506 6 N dxz 225 0.265158 10 H s 84 -0.250785 3 N dxz Vector 215 Occ=0.000000D+00 E= 7.174229D+00 MO Center= -8.9D-01, -2.1D+00, 7.0D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.529248 2 O s 40 1.857250 2 O px 27 -1.657037 1 C dyy 205 -1.629837 8 H s 184 1.416957 7 N s 25 1.090603 1 C dxy 47 -1.014013 2 O dxx 6 -1.007165 1 C s 58 -0.873904 2 O dzz 159 -0.871604 6 N s Vector 216 Occ=0.000000D+00 E= 7.295224D+00 MO Center= -6.8D-01, -3.1D-01, -3.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.220328 5 O s 39 3.028061 2 O s 41 1.598865 2 O py 128 -1.520835 5 O py 114 -1.392079 4 C dyy 159 -1.396936 6 N s 24 -1.290429 1 C dxx 111 -1.279989 4 C dxx 6 -1.156905 1 C s 25 -1.090000 1 C dxy Vector 217 Occ=0.000000D+00 E= 7.306547D+00 MO Center= -3.5D-01, 2.4D+00, -1.9D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.606481 4 C dxy 135 -1.818099 5 O dxy 141 1.725100 5 O dxy 127 -1.000894 5 O px 184 -0.983456 7 N s 159 0.729986 6 N s 151 0.673173 6 N s 111 -0.606592 4 C dxx 64 -0.579012 3 N s 39 -0.556818 2 O s Vector 218 Occ=0.000000D+00 E= 7.372179D+00 MO Center= -5.9D-01, 3.0D-01, -6.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -6.128552 5 O s 39 5.862753 2 O s 12 2.871261 1 C py 99 2.869477 4 C py 114 2.758049 4 C dyy 128 2.637531 5 O py 184 -1.929241 7 N s 93 1.604660 4 C s 6 -1.526732 1 C s 159 1.520660 6 N s Vector 219 Occ=0.000000D+00 E= 7.452888D+00 MO Center= -8.9D-01, -1.9D+00, 6.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.066881 7 N s 159 -2.513840 6 N s 101 2.364005 4 C s 41 -2.168479 2 O py 54 -2.130812 2 O dxy 126 2.078862 5 O s 11 -2.014382 1 C px 14 -1.997077 1 C s 48 1.905044 2 O dxy 184 1.861714 7 N s Vector 220 Occ=0.000000D+00 E= 8.786705D+00 MO Center= -2.7D-01, -7.9D-01, 4.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.221993 1 C s 6 5.562780 1 C s 97 3.552404 4 C s 18 -3.077801 1 C dxx 23 -3.077267 1 C dzz 21 -3.043586 1 C dyy 24 -2.959574 1 C dxx 27 -2.930577 1 C dyy 29 -2.893965 1 C dzz 93 1.768530 4 C s Vector 221 Occ=0.000000D+00 E= 8.869559D+00 MO Center= -1.3D-01, 1.1D+00, -8.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.000565 4 C s 93 5.467283 4 C s 159 -3.554613 6 N s 114 -3.192561 4 C dyy 108 -3.053378 4 C dyy 188 3.066993 7 N s 110 -3.018390 4 C dzz 105 -2.991022 4 C dxx 116 -2.837200 4 C dzz 111 -2.787156 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273105D+01 MO Center= 1.0D+00, -2.1D-01, 1.8D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.188809 7 N s 155 -5.979119 6 N s 188 -5.005743 7 N s 180 4.906265 7 N s 159 4.467712 6 N s 151 -3.861781 6 N s 14 2.708859 1 C s 197 -2.499369 7 N dzz 192 -2.486149 7 N dxx 195 -2.425642 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281469D+01 MO Center= -9.5D-01, 1.6D-01, -1.5D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.576429 3 N s 64 6.411657 3 N s 81 -3.266067 3 N dzz 79 -3.218702 3 N dyy 76 -3.189477 3 N dxx 82 -3.041612 3 N dxx 85 -2.942054 3 N dyy 87 -2.793446 3 N dzz 72 -2.025872 3 N s 60 -1.877679 3 N s Vector 224 Occ=0.000000D+00 E= 1.288301D+01 MO Center= 1.0D+00, 3.1D-02, 1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.250106 6 N s 151 5.190595 6 N s 180 4.610972 7 N s 184 3.965790 7 N s 166 -2.531583 6 N dyy 168 -2.487125 6 N dzz 163 -2.446389 6 N dxx 172 -2.156679 6 N dyy 195 -2.136308 7 N dyy 169 -2.081088 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.767561D+01 MO Center= -8.4D-01, -1.5D+00, 3.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.098097 2 O s 39 6.050593 2 O s 47 -3.081080 2 O dxx 52 -3.087301 2 O dzz 50 -3.071700 2 O dyy 122 3.006966 5 O s 56 -2.609891 2 O dyy 53 -2.579410 2 O dxx 58 -2.588801 2 O dzz 43 -2.525665 2 O s Vector 226 Occ=0.000000D+00 E= 1.777147D+01 MO Center= -4.4D-01, 1.8D+00, -1.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.806040 5 O s 122 6.869196 5 O s 39 -3.373280 2 O s 137 -3.092619 5 O dyy 134 -3.071794 5 O dxx 139 -3.078396 5 O dzz 99 -2.929267 4 C py 35 -2.818490 2 O s 140 -2.738415 5 O dxx 145 -2.725991 5 O dzz Vector 227 Occ=0.000000D+00 E= 3.578258D+01 MO Center= -1.1D-01, 1.2D+00, -9.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.385426 4 C s 93 5.113326 4 C s 89 -4.514752 4 C s 159 -3.970515 6 N s 111 -3.353869 4 C dxx 116 -3.349904 4 C dzz 114 -3.240376 4 C dyy 188 3.212768 7 N s 110 -2.844445 4 C dzz 105 -2.751757 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.587914D+01 MO Center= -2.7D-01, -9.0D-01, 5.0D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.811178 1 C s 6 5.268502 1 C s 2 -4.527977 1 C s 97 3.507730 4 C s 29 -3.335913 1 C dzz 27 -3.225791 1 C dyy 24 -3.162882 1 C dxx 23 -2.856136 1 C dzz 18 -2.737109 1 C dxx 21 -2.724698 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.026552D+01 MO Center= 7.2D-01, -3.4D-01, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.955605 7 N s 180 4.244762 7 N s 188 -3.685348 7 N s 176 -3.529889 7 N s 68 3.260139 3 N s 155 3.158268 6 N s 151 2.630576 6 N s 201 -2.197335 7 N dyy 203 -2.135461 7 N dzz 147 -2.108624 6 N s Vector 230 Occ=0.000000D+00 E= 5.117910D+01 MO Center= 7.5D-01, 4.0D-02, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.201751 6 N s 184 -6.945144 7 N s 188 5.272065 7 N s 159 -4.878778 6 N s 68 3.915392 3 N s 147 -3.201679 6 N s 151 3.122738 6 N s 180 -2.792310 7 N s 176 2.690557 7 N s 101 2.646352 4 C s Vector 231 Occ=0.000000D+00 E= 5.133291D+01 MO Center= -4.1D-01, 2.8D-01, -7.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.988129 3 N s 155 -4.464819 6 N s 64 4.130023 3 N s 159 3.928051 6 N s 60 -3.843767 3 N s 82 -2.906392 3 N dxx 72 -2.852733 3 N s 85 -2.721464 3 N dyy 151 -2.544994 6 N s 87 -2.528199 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.706825D+01 MO Center= -5.3D-01, 1.0D+00, -1.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.171278 5 O s 122 4.252620 5 O s 118 -3.613746 5 O s 39 3.064656 2 O s 35 2.969688 2 O s 31 -2.406628 2 O s 117 2.261639 5 O s 140 -2.133627 5 O dxx 145 -2.130183 5 O dzz 143 -2.070539 5 O dyy Vector 233 Occ=0.000000D+00 E= 6.742841D+01 MO Center= -7.5D-01, -7.5D-01, -7.7D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.141897 2 O s 126 -5.224142 5 O s 35 4.280677 2 O s 31 -3.644247 2 O s 184 -3.073698 7 N s 122 -2.672977 5 O s 99 2.450554 4 C py 118 2.418903 5 O s 155 2.387208 6 N s 30 2.268393 2 O s center of mass -------------- x = -0.19574272 y = 0.10903913 z = 0.00990079 moments of inertia (a.u.) ------------------ 800.683193944371 -65.358019856839 -26.970136004148 -65.358019856839 244.872832600273 52.392412612336 -26.970136004148 52.392412612336 1029.780723247759 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.045975 5.065729 5.065729 -10.177433 1 0 1 0 -1.340876 -2.710451 -2.710451 4.080026 1 0 0 1 0.138339 -0.291416 -0.291416 0.721171 2 2 0 0 -25.564634 -80.047268 -80.047268 134.529903 2 1 1 0 2.492699 -16.623934 -16.623934 35.740567 2 1 0 1 0.029340 -7.231572 -7.231572 14.492483 2 0 2 0 -33.161553 -223.252675 -223.252675 413.343796 2 0 1 1 -0.330459 13.731779 13.731779 -27.794017 2 0 0 2 -30.027846 -17.162610 -17.162610 4.297374 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 15.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.536583 -1.866302 0.106071 0.004277 -0.011780 0.002120 2 O -1.713005 -4.074857 0.143557 0.014622 -0.004441 0.003312 3 N -1.873843 0.316090 -0.289860 0.002557 0.002124 -0.000103 4 C -0.196722 2.359589 -0.188171 0.001051 -0.000016 -0.003854 5 O -0.678901 4.589572 -0.358027 -0.002744 0.006611 0.002112 6 N 2.036928 1.138456 0.245314 -0.003831 -0.000803 0.000445 7 N 1.826093 -1.471240 0.399076 -0.006775 -0.001516 -0.000474 8 H -0.567607 -5.357877 0.661728 -0.010268 0.008436 -0.002918 9 H -3.749215 0.534685 -0.454879 0.001908 0.002470 0.000117 10 H 3.750223 1.942626 0.240974 -0.000795 -0.001085 -0.000757 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 14.61 | ---------------------------------------- | WALL | 0.01 | 14.62 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 14 -392.70824782 -2.7D-03 0.01341 0.00312 0.09794 0.33079 1580.5 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.32433 -0.00557 2 Stretch 1 3 1.37054 0.00617 3 Stretch 1 7 1.27708 -0.00756 4 Stretch 2 8 0.95054 -0.01341 5 Stretch 3 4 1.39997 -0.00191 6 Stretch 3 9 1.00293 -0.00161 7 Stretch 4 5 1.21067 0.00687 8 Stretch 4 6 1.36649 -0.00088 9 Stretch 6 7 1.38788 0.00269 10 Stretch 6 10 1.00154 -0.00118 11 Bend 1 2 8 109.56748 0.00184 12 Bend 1 3 4 108.52274 0.00146 13 Bend 1 3 9 128.41873 0.00057 14 Bend 1 7 6 103.56043 0.00130 15 Bend 2 1 3 120.21216 0.00119 16 Bend 2 1 7 127.07474 0.00036 17 Bend 3 1 7 112.71261 -0.00155 18 Bend 3 4 5 128.05625 0.00100 19 Bend 3 4 6 100.92538 -0.00314 20 Bend 4 3 9 122.78865 -0.00205 21 Bend 4 6 7 114.25800 0.00194 22 Bend 4 6 10 125.57081 -0.00073 23 Bend 5 4 6 130.97232 0.00212 24 Bend 7 6 10 119.71527 -0.00118 25 Torsion 1 3 4 5 -177.11638 0.00068 26 Torsion 1 3 4 6 0.61397 0.00010 27 Torsion 1 7 6 4 -1.08378 0.00002 28 Torsion 1 7 6 10 -173.76344 -0.00014 29 Torsion 2 1 3 4 178.83230 -0.00027 30 Torsion 2 1 3 9 4.74619 0.00014 31 Torsion 2 1 7 6 -178.78620 0.00011 32 Torsion 3 1 2 8 -172.17366 0.00060 33 Torsion 3 1 7 6 1.46895 -0.00004 34 Torsion 3 4 6 7 0.26731 -0.00018 35 Torsion 3 4 6 10 172.44806 -0.00003 36 Torsion 4 3 1 7 -1.40327 -0.00013 37 Torsion 5 4 3 9 -2.62672 0.00047 38 Torsion 5 4 6 7 177.90028 -0.00082 39 Torsion 5 4 6 10 -9.91897 -0.00067 40 Torsion 6 4 3 9 175.10364 -0.00010 41 Torsion 7 1 2 8 8.09870 0.00045 42 Torsion 7 1 3 9 -175.48938 0.00027 Restricting large step in mode 1 eval= 1.9D-05 step=-7.2D-01 new=-3.0D-01 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 15.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 1581.8 Time prior to 1st pass: 1581.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7070134546 -6.96D+02 6.59D-04 1.22D-02 1588.8 d= 0,ls=0.0,diis 2 -392.7087047246 -1.69D-03 1.12D-04 4.34D-04 1595.7 d= 0,ls=0.0,diis 3 -392.7087645248 -5.98D-05 3.33D-05 2.82D-04 1602.6 d= 0,ls=0.0,diis 4 -392.7087878044 -2.33D-05 1.31D-05 1.30D-05 1609.5 d= 0,ls=0.0,diis 5 -392.7087892418 -1.44D-06 4.57D-06 2.58D-06 1616.3 d= 0,ls=0.0,diis 6 -392.7087895065 -2.65D-07 1.79D-06 2.72D-07 1623.2 Total DFT energy = -392.708789506497 One electron energy = -1134.888042353389 Coulomb energy = 489.116536296153 Exchange-Corr. energy = -49.828899848757 Nuclear repulsion energy = 302.891616399496 Numeric. integr. density = 51.999985735125 Total iterative time = 41.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970484D+01 MO Center= -9.2D-01, -2.1D+00, 9.9D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553996 2 O s 31 0.464390 2 O s 39 0.025271 2 O s Vector 2 Occ=2.000000D+00 E=-1.960192D+01 MO Center= -3.5D-01, 2.4D+00, -2.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553997 5 O s 118 0.464458 5 O s 126 0.029815 5 O s Vector 3 Occ=2.000000D+00 E=-1.482355D+01 MO Center= 1.1D+00, 6.1D-01, 1.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560329 6 N s 147 0.458885 6 N s 155 0.039620 6 N s Vector 4 Occ=2.000000D+00 E=-1.481853D+01 MO Center= -9.9D-01, 1.7D-01, -1.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560312 3 N s 60 0.458893 3 N s 68 0.037757 3 N s Vector 5 Occ=2.000000D+00 E=-1.479120D+01 MO Center= 9.6D-01, -7.7D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560343 7 N s 176 0.458861 7 N s 184 0.041241 7 N s 188 -0.029166 7 N s Vector 6 Occ=2.000000D+00 E=-1.069512D+01 MO Center= -2.9D-01, -9.8D-01, 6.7D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566482 1 C s 2 0.453265 1 C s 10 0.069404 1 C s 6 0.027983 1 C s Vector 7 Occ=2.000000D+00 E=-1.069006D+01 MO Center= -1.0D-01, 1.2D+00, -1.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566506 4 C s 89 0.453302 4 C s 97 0.068648 4 C s 93 0.026698 4 C s Vector 8 Occ=2.000000D+00 E=-1.261978D+00 MO Center= -4.7D-01, -1.4D+00, 9.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.410276 2 O s 39 0.253208 2 O s 6 0.211689 1 C s 64 0.149056 3 N s 31 -0.140072 2 O s 180 0.140551 7 N s 151 0.124218 6 N s 10 0.098012 1 C s 30 -0.090171 2 O s 2 -0.088597 1 C s Vector 9 Occ=2.000000D+00 E=-1.209975D+00 MO Center= -1.0D-01, 1.5D-01, 3.0D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.267826 2 O s 151 -0.234833 6 N s 122 -0.219726 5 O s 93 -0.209736 4 C s 39 0.194951 2 O s 64 -0.168245 3 N s 126 -0.168060 5 O s 180 -0.136905 7 N s 97 -0.095196 4 C s 31 -0.091514 2 O s Vector 10 Occ=2.000000D+00 E=-1.147206D+00 MO Center= -3.9D-02, 1.2D+00, -8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.399245 5 O s 126 0.267053 5 O s 180 -0.198209 7 N s 151 -0.161318 6 N s 118 -0.137555 5 O s 35 0.120370 2 O s 93 0.118340 4 C s 95 0.113128 4 C py 91 0.095975 4 C py 124 -0.090018 5 O py Vector 11 Occ=2.000000D+00 E=-1.046566D+00 MO Center= -3.3D-01, 1.3D-01, -4.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.419609 3 N s 151 -0.234331 6 N s 68 0.184313 3 N s 180 -0.171572 7 N s 60 -0.144263 3 N s 155 -0.122313 6 N s 184 -0.095739 7 N s 59 -0.092937 3 N s 147 0.082508 6 N s 6 0.075692 1 C s Vector 12 Occ=2.000000D+00 E=-9.405248D-01 MO Center= 5.3D-01, -4.9D-04, 9.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.301963 6 N s 180 -0.296233 7 N s 6 -0.218201 1 C s 122 -0.139909 5 O s 155 0.138052 6 N s 93 0.135763 4 C s 184 -0.118269 7 N s 35 0.112062 2 O s 147 -0.101310 6 N s 176 0.099988 7 N s Vector 13 Occ=2.000000D+00 E=-7.765183D-01 MO Center= -2.4D-01, -5.3D-01, 3.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.197632 4 C s 37 0.194080 2 O py 66 -0.155605 3 N py 6 0.152462 1 C s 7 -0.134458 1 C px 33 0.130841 2 O py 152 0.130448 6 N px 41 0.125152 2 O py 151 0.114148 6 N s 205 -0.111379 8 H s Vector 14 Occ=2.000000D+00 E=-7.571539D-01 MO Center= -2.3D-01, -6.9D-02, 3.9D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.223865 1 C s 93 0.170577 4 C s 180 -0.164585 7 N s 65 0.161307 3 N px 215 -0.148055 9 H s 152 -0.141868 6 N px 64 -0.139858 3 N s 37 0.129363 2 O py 68 -0.116882 3 N s 153 0.113187 6 N py Vector 15 Occ=2.000000D+00 E=-6.642559D-01 MO Center= -3.3D-01, -4.4D-01, 1.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.203084 1 C py 66 -0.166674 3 N py 93 -0.154136 4 C s 182 0.141490 7 N py 37 -0.136224 2 O py 153 -0.132992 6 N py 4 0.131876 1 C py 65 0.126841 3 N px 126 0.124252 5 O s 122 0.119151 5 O s Vector 16 Occ=2.000000D+00 E=-6.359378D-01 MO Center= -4.3D-02, -5.8D-01, 7.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.203099 2 O py 153 -0.172544 6 N py 66 0.140394 3 N py 33 0.136661 2 O py 41 0.132956 2 O py 205 -0.129297 8 H s 8 -0.115646 1 C py 149 -0.113219 6 N py 182 0.113178 7 N py 94 -0.112130 4 C px Vector 17 Occ=2.000000D+00 E=-6.020783D-01 MO Center= -3.4D-02, 1.9D-01, -1.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.177798 6 N px 65 0.166300 3 N px 9 -0.133949 1 C pz 225 0.132077 10 H s 215 -0.126267 9 H s 96 -0.125238 4 C pz 94 -0.119676 4 C px 148 0.119633 6 N px 61 0.111119 3 N px 67 -0.109737 3 N pz Vector 18 Occ=2.000000D+00 E=-5.892657D-01 MO Center= -8.0D-02, 8.7D-02, 4.6D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 -0.159272 6 N px 94 0.152399 4 C px 65 -0.147671 3 N px 9 -0.134967 1 C pz 67 -0.131863 3 N pz 38 -0.128421 2 O pz 154 -0.113242 6 N pz 42 -0.109787 2 O pz 225 -0.108929 10 H s 148 -0.105889 6 N px Vector 19 Occ=2.000000D+00 E=-5.332824D-01 MO Center= -5.1D-01, 7.7D-01, -9.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.265422 5 O s 124 0.252900 5 O py 36 0.222082 2 O px 122 0.207816 5 O s 120 0.179018 5 O py 95 -0.174875 4 C py 40 0.172653 2 O px 128 0.161434 5 O py 32 0.151421 2 O px 93 -0.148637 4 C s Vector 20 Occ=2.000000D+00 E=-5.125624D-01 MO Center= -4.1D-01, -4.7D-01, 2.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.288467 2 O pz 42 0.253776 2 O pz 34 0.192521 2 O pz 96 -0.179122 4 C pz 125 -0.153791 5 O pz 154 -0.138731 6 N pz 129 -0.130243 5 O pz 9 0.119215 1 C pz 158 -0.117685 6 N pz 92 -0.112770 4 C pz Vector 21 Occ=2.000000D+00 E=-5.102521D-01 MO Center= -4.5D-01, -2.7D-01, -6.4D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.261632 2 O px 40 0.204316 2 O px 39 -0.202403 2 O s 124 -0.187592 5 O py 32 0.178409 2 O px 126 -0.153782 5 O s 120 -0.133332 5 O py 122 -0.132702 5 O s 35 -0.129617 2 O s 95 0.128213 4 C py Vector 22 Occ=2.000000D+00 E=-4.298935D-01 MO Center= 2.3D-01, 3.9D-01, 5.1D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 183 -0.226056 7 N pz 125 0.215871 5 O pz 187 -0.186193 7 N pz 129 0.182966 5 O pz 154 -0.181032 6 N pz 158 -0.152746 6 N pz 38 0.150365 2 O pz 179 -0.146728 7 N pz 121 0.144546 5 O pz 42 0.138472 2 O pz Vector 23 Occ=2.000000D+00 E=-4.248165D-01 MO Center= 7.5D-01, -2.7D-01, 1.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.254966 7 N px 180 0.246380 7 N s 185 0.216363 7 N px 184 0.209426 7 N s 177 0.178760 7 N px 182 -0.171555 7 N py 186 -0.149214 7 N py 6 -0.137516 1 C s 151 -0.127429 6 N s 123 0.124176 5 O px Vector 24 Occ=2.000000D+00 E=-3.932652D-01 MO Center= -5.1D-01, 1.1D-01, -7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.324354 3 N pz 71 0.299809 3 N pz 63 0.208578 3 N pz 154 -0.174040 6 N pz 38 -0.169601 2 O pz 158 -0.160491 6 N pz 42 -0.159438 2 O pz 125 -0.132313 5 O pz 129 -0.115175 5 O pz 34 -0.113387 2 O pz Vector 25 Occ=2.000000D+00 E=-3.564991D-01 MO Center= -1.3D-01, 1.6D+00, -1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.361258 5 O px 127 0.328701 5 O px 119 0.245256 5 O px 159 -0.144276 6 N s 184 -0.144107 7 N s 112 0.141606 4 C dxy 66 0.128353 3 N py 182 0.107228 7 N py 153 -0.093377 6 N py 152 0.089883 6 N px Vector 26 Occ=2.000000D+00 E=-2.906828D-01 MO Center= 3.0D-01, 2.9D-01, 5.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.245056 6 N pz 154 0.236273 6 N pz 183 -0.227235 7 N pz 187 -0.223614 7 N pz 125 -0.215090 5 O pz 129 -0.199481 5 O pz 9 -0.164051 1 C pz 13 -0.155997 1 C pz 150 0.154324 6 N pz 179 -0.149682 7 N pz Vector 27 Occ=0.000000D+00 E=-1.186051D-02 MO Center= -6.5D-01, -2.4D+00, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.837135 4 C s 207 -1.740950 8 H s 188 1.560425 7 N s 16 -1.484943 1 C py 14 -1.424190 1 C s 72 1.210322 3 N s 217 -0.918320 9 H s 103 -0.605761 4 C py 227 -0.437087 10 H s 73 -0.401938 3 N px Vector 28 Occ=0.000000D+00 E= 6.500211D-03 MO Center= 3.5D-01, -2.8D-01, 8.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.527162 8 H s 227 -1.526743 10 H s 217 -1.303749 9 H s 188 1.035439 7 N s 16 0.994070 1 C py 160 0.727666 6 N px 226 -0.532268 10 H s 161 0.528374 6 N py 73 -0.471834 3 N px 130 0.445866 5 O s Vector 29 Occ=0.000000D+00 E= 1.188503D-02 MO Center= 7.6D-02, 4.2D-01, -2.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.198409 9 H s 227 -2.124394 10 H s 188 1.848667 7 N s 14 -1.570207 1 C s 101 1.532072 4 C s 160 1.488533 6 N px 73 1.471223 3 N px 159 -1.415635 6 N s 16 -0.941595 1 C py 216 0.728500 9 H s Vector 30 Occ=0.000000D+00 E= 4.117208D-02 MO Center= -2.6D-01, -4.2D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.593286 1 C pz 73 1.070859 3 N px 104 0.946490 4 C pz 101 -0.767866 4 C s 160 0.761654 6 N px 75 -0.643789 3 N pz 216 0.629402 9 H s 16 0.577076 1 C py 72 0.579169 3 N s 10 -0.461164 1 C s Vector 31 Occ=0.000000D+00 E= 5.177615D-02 MO Center= -1.0D-01, -7.4D-02, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.411802 1 C s 101 5.028648 4 C s 72 -3.372837 3 N s 188 -3.279103 7 N s 10 1.860516 1 C s 97 1.857942 4 C s 217 -1.625673 9 H s 227 -1.596171 10 H s 159 -1.492919 6 N s 15 1.359152 1 C px Vector 32 Occ=0.000000D+00 E= 6.001936D-02 MO Center= -1.1D+00, 9.0D-01, -1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -3.633323 4 C py 101 3.369243 4 C s 16 -2.921738 1 C py 159 -2.552184 6 N s 72 -2.342889 3 N s 15 -2.296059 1 C px 130 2.190824 5 O s 43 -2.067900 2 O s 207 -1.890968 8 H s 10 1.429199 1 C s Vector 33 Occ=0.000000D+00 E= 6.203172D-02 MO Center= 3.7D-01, -3.7D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.817087 7 N s 15 -4.291718 1 C px 159 -2.793387 6 N s 72 -2.364734 3 N s 16 2.119606 1 C py 101 1.908593 4 C s 102 1.692262 4 C px 217 -1.683985 9 H s 130 -1.507933 5 O s 97 1.296041 4 C s Vector 34 Occ=0.000000D+00 E= 7.092097D-02 MO Center= 2.2D-01, -4.0D-01, 4.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.750483 1 C s 13 -0.671119 1 C pz 191 0.542060 7 N pz 104 -0.415387 4 C pz 72 -0.412346 3 N s 187 0.372699 7 N pz 9 -0.324724 1 C pz 162 -0.316291 6 N pz 16 0.278426 1 C py 100 0.270815 4 C pz Vector 35 Occ=0.000000D+00 E= 8.370762D-02 MO Center= -3.6D-01, 3.4D-01, -7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.978708 1 C pz 104 -1.724311 4 C pz 101 -0.877656 4 C s 159 0.881046 6 N s 160 -0.803369 6 N px 191 -0.753324 7 N pz 14 0.633354 1 C s 16 0.610662 1 C py 72 -0.565319 3 N s 73 -0.535682 3 N px Vector 36 Occ=0.000000D+00 E= 9.116961D-02 MO Center= -2.6D-01, 9.3D-01, -1.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.839574 4 C pz 17 -0.884018 1 C pz 16 -0.844165 1 C py 72 0.831798 3 N s 159 0.820560 6 N s 162 -0.778110 6 N pz 188 -0.724985 7 N s 103 0.713887 4 C py 14 0.668274 1 C s 133 -0.658195 5 O pz Vector 37 Occ=0.000000D+00 E= 9.653982D-02 MO Center= -1.1D-02, -7.6D-01, 1.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.761435 7 N s 72 6.696888 3 N s 14 5.071297 1 C s 16 -4.471441 1 C py 159 4.289189 6 N s 101 -3.790685 4 C s 207 -3.676299 8 H s 103 3.391965 4 C py 43 -3.093462 2 O s 102 2.971008 4 C px Vector 38 Occ=0.000000D+00 E= 1.091227D-01 MO Center= -1.6D-01, 9.8D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.708879 6 N s 14 8.548560 1 C s 101 -7.883595 4 C s 102 -6.516085 4 C px 72 -3.542550 3 N s 103 3.166863 4 C py 217 -3.130355 9 H s 227 3.090406 10 H s 188 -2.842500 7 N s 15 -2.387383 1 C px Vector 39 Occ=0.000000D+00 E= 1.176268D-01 MO Center= 1.1D-01, -1.0D+00, 1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.132116 4 C s 14 -17.269018 1 C s 188 12.188557 7 N s 16 -10.736933 1 C py 159 -8.846345 6 N s 103 -7.796663 4 C py 207 -3.285406 8 H s 190 2.818166 7 N py 74 -2.742965 3 N py 43 -2.705377 2 O s Vector 40 Occ=0.000000D+00 E= 1.365209D-01 MO Center= 6.0D-02, 1.4D-01, -3.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.393889 1 C s 16 1.671959 1 C py 159 1.575161 6 N s 72 -1.510822 3 N s 75 -1.389629 3 N pz 97 1.271820 4 C s 10 1.240131 1 C s 101 -1.038997 4 C s 217 -1.038509 9 H s 188 -1.002914 7 N s Vector 41 Occ=0.000000D+00 E= 1.402283D-01 MO Center= -2.5D+00, 2.7D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.259596 1 C s 159 9.014276 6 N s 101 -7.309895 4 C s 16 6.850004 1 C py 73 -6.023925 3 N px 188 -5.412473 7 N s 217 -4.801284 9 H s 72 -4.178370 3 N s 103 3.351776 4 C py 10 2.888906 1 C s Vector 42 Occ=0.000000D+00 E= 1.445727D-01 MO Center= 1.0D+00, 4.1D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -8.098325 7 N s 159 7.638010 6 N s 14 -6.295850 1 C s 161 -5.399142 6 N py 190 -4.123963 7 N py 101 3.693236 4 C s 160 -3.637421 6 N px 72 -2.745389 3 N s 227 2.431495 10 H s 74 -1.834170 3 N py Vector 43 Occ=0.000000D+00 E= 1.536292D-01 MO Center= 1.7D+00, 5.2D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.261256 7 N s 159 -6.848560 6 N s 160 -4.355257 6 N px 190 4.145887 7 N py 227 3.468212 10 H s 101 -3.243141 4 C s 73 -3.162061 3 N px 161 2.640483 6 N py 97 -1.948017 4 C s 216 -1.676988 9 H s Vector 44 Occ=0.000000D+00 E= 1.730901D-01 MO Center= -3.4D-01, -1.2D+00, -3.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.684042 4 C s 16 -12.065207 1 C py 14 -9.521409 1 C s 159 -6.720329 6 N s 10 5.272143 1 C s 103 -5.171326 4 C py 188 4.783242 7 N s 207 -3.974506 8 H s 190 3.615052 7 N py 160 -2.535376 6 N px Vector 45 Occ=0.000000D+00 E= 1.860945D-01 MO Center= 3.6D-01, -5.4D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.719016 4 C s 97 -3.219386 4 C s 15 -2.562455 1 C px 188 -2.421226 7 N s 103 -2.340966 4 C py 189 2.263995 7 N px 190 -2.019858 7 N py 72 -1.948905 3 N s 160 -1.949277 6 N px 43 -1.915565 2 O s Vector 46 Occ=0.000000D+00 E= 1.997192D-01 MO Center= 1.1D-01, 6.3D-02, -8.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.967039 4 C s 14 -5.820478 1 C s 16 -4.648063 1 C py 159 -4.608768 6 N s 103 -3.104627 4 C py 97 2.354977 4 C s 72 -1.945445 3 N s 162 1.883484 6 N pz 188 1.842912 7 N s 75 1.705460 3 N pz Vector 47 Occ=0.000000D+00 E= 2.010208D-01 MO Center= -2.0D-01, 1.6D-01, 9.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.101445 4 C s 72 -6.934410 3 N s 16 -5.863052 1 C py 159 -5.888457 6 N s 14 -4.537961 1 C s 97 4.535307 4 C s 103 -3.964877 4 C py 188 2.112583 7 N s 73 -2.060264 3 N px 190 1.821427 7 N py Vector 48 Occ=0.000000D+00 E= 2.076838D-01 MO Center= 6.8D-01, -7.7D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.817649 7 N pz 162 -2.261224 6 N pz 159 1.374997 6 N s 14 -1.115139 1 C s 72 1.026280 3 N s 17 -1.018708 1 C pz 75 0.781856 3 N pz 46 -0.679627 2 O pz 10 -0.649056 1 C s 16 -0.614633 1 C py Vector 49 Occ=0.000000D+00 E= 2.171889D-01 MO Center= 1.1D-01, -9.7D-01, -8.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.356412 1 C s 72 -9.168713 3 N s 16 5.444528 1 C py 188 -4.250142 7 N s 10 3.944616 1 C s 97 3.916588 4 C s 159 -3.153443 6 N s 206 2.946304 8 H s 101 -2.158960 4 C s 43 -2.036513 2 O s Vector 50 Occ=0.000000D+00 E= 2.299792D-01 MO Center= -5.0D-01, 3.0D-02, -4.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.023065 1 C s 16 5.379258 1 C py 74 5.354048 3 N py 15 -3.885251 1 C px 101 -3.483336 4 C s 102 3.419814 4 C px 190 -3.175198 7 N py 160 2.827355 6 N px 161 -2.323028 6 N py 159 -2.199002 6 N s Vector 51 Occ=0.000000D+00 E= 2.418064D-01 MO Center= -1.8D-01, -4.7D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.765527 6 N s 101 -10.264193 4 C s 72 -7.862397 3 N s 14 7.758147 1 C s 16 6.545380 1 C py 190 -6.070772 7 N py 188 -4.812712 7 N s 74 3.599240 3 N py 43 -3.562479 2 O s 226 -3.519934 10 H s Vector 52 Occ=0.000000D+00 E= 2.481030D-01 MO Center= -4.7D-02, -9.6D-01, -9.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.890931 1 C s 16 6.967269 1 C py 188 6.584273 7 N s 161 6.383897 6 N py 101 -6.293336 4 C s 159 -6.126639 6 N s 10 5.215388 1 C s 72 -4.420163 3 N s 15 2.984355 1 C px 73 -2.716213 3 N px Vector 53 Occ=0.000000D+00 E= 2.513932D-01 MO Center= -6.5D-01, -1.1D+00, 4.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.592986 1 C s 101 -6.260807 4 C s 159 5.570939 6 N s 16 5.148333 1 C py 72 -4.128696 3 N s 190 -2.367915 7 N py 10 2.311253 1 C s 17 2.019173 1 C pz 46 -1.999209 2 O pz 43 -1.658228 2 O s Vector 54 Occ=0.000000D+00 E= 2.710909D-01 MO Center= -8.0D-02, 3.1D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.626198 1 C s 159 6.679137 6 N s 188 -6.169232 7 N s 73 -4.627348 3 N px 216 -4.217475 9 H s 74 4.164567 3 N py 10 3.992202 1 C s 226 -3.729671 10 H s 101 -3.548405 4 C s 160 2.332770 6 N px Vector 55 Occ=0.000000D+00 E= 2.828607D-01 MO Center= 1.2D-01, 2.2D-01, -5.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.992360 7 N s 14 -9.695029 1 C s 101 8.448850 4 C s 226 -4.828679 10 H s 43 4.354764 2 O s 160 4.302495 6 N px 161 4.315142 6 N py 159 -4.121822 6 N s 74 -4.011428 3 N py 73 -3.430756 3 N px Vector 56 Occ=0.000000D+00 E= 2.936041D-01 MO Center= -1.9D-01, 3.5D-02, -2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.980490 3 N s 188 -11.811780 7 N s 161 -8.205059 6 N py 159 8.127115 6 N s 216 -6.868519 9 H s 73 -6.212174 3 N px 101 5.066880 4 C s 14 -4.808990 1 C s 190 -4.479434 7 N py 102 4.434287 4 C px Vector 57 Occ=0.000000D+00 E= 3.043528D-01 MO Center= -5.5D-01, -4.3D-01, -1.2D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.113061 6 N s 188 -4.981235 7 N s 72 4.704256 3 N s 101 -4.667077 4 C s 160 -3.794066 6 N px 45 -2.546731 2 O py 16 -2.493232 1 C py 189 2.475281 7 N px 206 -2.235967 8 H s 130 -2.203662 5 O s Vector 58 Occ=0.000000D+00 E= 3.173349D-01 MO Center= 1.5D-01, 5.8D-01, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.325291 7 N s 159 -13.986469 6 N s 190 7.964320 7 N py 101 -6.643472 4 C s 14 5.373734 1 C s 206 3.766588 8 H s 103 3.659486 4 C py 161 3.520147 6 N py 160 -3.479042 6 N px 97 -3.180267 4 C s Vector 59 Occ=0.000000D+00 E= 3.211630D-01 MO Center= -2.6D-01, 1.6D+00, 4.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.750991 7 N s 159 -7.532515 6 N s 190 3.791589 7 N py 104 -3.020030 4 C pz 133 2.411740 5 O pz 160 -2.292506 6 N px 73 -2.142875 3 N px 17 1.984539 1 C pz 72 -1.867665 3 N s 226 1.875703 10 H s Vector 60 Occ=0.000000D+00 E= 3.291843D-01 MO Center= -1.9D-01, 2.6D-01, -2.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -13.169094 4 C s 14 12.977447 1 C s 72 10.466291 3 N s 188 -9.631402 7 N s 73 8.313899 3 N px 103 6.020738 4 C py 160 5.790799 6 N px 97 -4.645896 4 C s 226 -4.234359 10 H s 43 -4.166100 2 O s Vector 61 Occ=0.000000D+00 E= 3.379933D-01 MO Center= -1.0D-01, 1.5D+00, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 24.914183 6 N s 188 -20.109549 7 N s 190 -7.113959 7 N py 161 -6.861416 6 N py 14 6.814940 1 C s 101 -6.705869 4 C s 102 -4.367109 4 C px 103 3.892505 4 C py 160 3.631227 6 N px 226 -3.348754 10 H s Vector 62 Occ=0.000000D+00 E= 3.464106D-01 MO Center= 2.2D-01, 1.4D+00, -9.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 31.285659 6 N s 188 -26.233214 7 N s 14 18.092748 1 C s 101 -18.041934 4 C s 103 9.062381 4 C py 16 7.972113 1 C py 190 -7.198711 7 N py 161 -7.090067 6 N py 160 -6.834119 6 N px 97 -5.321930 4 C s Vector 63 Occ=0.000000D+00 E= 3.629677D-01 MO Center= 1.1D-01, 3.8D-01, -3.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 29.874862 6 N s 188 -25.013787 7 N s 101 -21.311833 4 C s 14 18.732963 1 C s 16 15.705831 1 C py 72 -10.953801 3 N s 190 -11.000173 7 N py 161 -9.078402 6 N py 103 8.165867 4 C py 130 6.863606 5 O s Vector 64 Occ=0.000000D+00 E= 3.765720D-01 MO Center= -4.0D-01, -1.1D+00, 1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.579102 2 O s 188 -12.463906 7 N s 101 -8.323588 4 C s 159 6.257743 6 N s 97 -5.676007 4 C s 16 5.278579 1 C py 160 -5.148120 6 N px 74 4.162854 3 N py 189 3.159542 7 N px 226 2.992945 10 H s Vector 65 Occ=0.000000D+00 E= 3.846436D-01 MO Center= -7.9D-02, -4.1D-01, 7.7D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.673026 4 C s 16 -9.446888 1 C py 159 -8.710857 6 N s 188 8.257268 7 N s 14 -6.902556 1 C s 190 6.128786 7 N py 160 -6.057098 6 N px 103 -5.508899 4 C py 43 -5.398683 2 O s 10 5.314262 1 C s Vector 66 Occ=0.000000D+00 E= 4.045305D-01 MO Center= -6.4D-01, 1.2D+00, -2.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.991698 5 O s 188 -9.826990 7 N s 74 -6.616059 3 N py 161 -5.065288 6 N py 159 4.551182 6 N s 97 -4.337030 4 C s 132 -4.198721 5 O py 45 -3.043554 2 O py 190 -2.951658 7 N py 43 -2.745179 2 O s Vector 67 Occ=0.000000D+00 E= 4.763041D-01 MO Center= -5.1D-01, -5.2D-02, -2.0D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.961427 6 N s 101 -7.176825 4 C s 216 -6.064138 9 H s 16 4.825413 1 C py 73 -4.504300 3 N px 188 -3.821448 7 N s 130 3.680166 5 O s 14 3.450992 1 C s 43 3.312184 2 O s 12 3.247784 1 C py Vector 68 Occ=0.000000D+00 E= 5.052504D-01 MO Center= 7.5D-02, 4.7D-01, -4.4D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.133790 6 N s 188 -13.440980 7 N s 97 -11.895988 4 C s 101 -10.325910 4 C s 14 8.004536 1 C s 10 7.729650 1 C s 190 -5.715753 7 N py 130 4.841423 5 O s 226 -4.141300 10 H s 161 -3.988499 6 N py Vector 69 Occ=0.000000D+00 E= 5.207265D-01 MO Center= -2.3D-01, -6.8D-01, 7.4D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.878351 6 N s 97 -4.764550 4 C s 10 4.691191 1 C s 206 -3.552180 8 H s 188 -3.497396 7 N s 16 -3.237533 1 C py 101 2.828832 4 C s 14 -2.776992 1 C s 130 2.333958 5 O s 11 -2.114510 1 C px Vector 70 Occ=0.000000D+00 E= 5.490457D-01 MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -5.937708 7 N s 10 5.723484 1 C s 159 3.197077 6 N s 72 2.790452 3 N s 43 -2.555233 2 O s 160 2.252353 6 N px 14 2.171525 1 C s 190 -1.711261 7 N py 6 -1.628372 1 C s 13 1.534815 1 C pz Vector 71 Occ=0.000000D+00 E= 5.604783D-01 MO Center= -5.1D-03, -5.0D-01, -8.5D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 19.762857 1 C s 97 13.871314 4 C s 72 -7.156777 3 N s 14 6.337364 1 C s 101 6.127479 4 C s 6 -5.140295 1 C s 73 -4.693117 3 N px 184 -4.438074 7 N s 43 -3.934427 2 O s 11 3.711558 1 C px Vector 72 Occ=0.000000D+00 E= 5.808346D-01 MO Center= -3.0D-01, -1.4D+00, 2.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.534311 3 N s 10 -10.454091 1 C s 14 -8.806120 1 C s 68 5.671059 3 N s 206 -5.519705 8 H s 16 -5.473579 1 C py 74 -4.693941 3 N py 12 -4.290343 1 C py 216 -3.675296 9 H s 101 2.974774 4 C s Vector 73 Occ=0.000000D+00 E= 6.003520D-01 MO Center= -2.0D-01, 1.2D-01, -2.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.318261 7 N s 159 -3.331837 6 N s 97 3.222801 4 C s 10 -2.997912 1 C s 72 1.801399 3 N s 14 -1.728064 1 C s 190 1.716391 7 N py 68 1.697594 3 N s 100 -1.656267 4 C pz 226 -1.502763 10 H s Vector 74 Occ=0.000000D+00 E= 6.079110D-01 MO Center= 4.9D-01, -8.6D-02, 9.8D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.137680 3 N s 188 7.805347 7 N s 68 7.004649 3 N s 14 -6.524015 1 C s 16 -5.924663 1 C py 99 5.682033 4 C py 130 -4.899226 5 O s 190 4.784174 7 N py 101 4.359773 4 C s 226 -4.246108 10 H s Vector 75 Occ=0.000000D+00 E= 6.276249D-01 MO Center= -1.1D-01, -5.4D-01, 2.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.455921 4 C s 188 5.692771 7 N s 159 -5.518259 6 N s 10 -5.485017 1 C s 160 3.561508 6 N px 43 2.718226 2 O s 99 -2.342680 4 C py 155 -2.295545 6 N s 93 -2.179641 4 C s 226 -2.014032 10 H s Vector 76 Occ=0.000000D+00 E= 6.324359D-01 MO Center= -1.1D-01, -4.3D-01, 9.5D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.482330 4 C s 159 -8.686992 6 N s 188 7.794024 7 N s 10 -6.779383 1 C s 43 5.009557 2 O s 99 -4.934561 4 C py 155 -4.129356 6 N s 68 -4.038712 3 N s 160 4.050817 6 N px 93 -3.808320 4 C s Vector 77 Occ=0.000000D+00 E= 6.573773D-01 MO Center= -2.6D-01, 6.4D-01, -1.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.471005 6 N s 216 7.258649 9 H s 72 -6.339365 3 N s 73 5.552125 3 N px 226 -5.500722 10 H s 102 -5.087912 4 C px 10 -4.277467 1 C s 161 3.807194 6 N py 101 -3.720741 4 C s 98 -3.555044 4 C px Vector 78 Occ=0.000000D+00 E= 6.648879D-01 MO Center= 7.6D-02, -1.7D-01, 1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.905878 4 C s 11 -6.282833 1 C px 184 5.280535 7 N s 72 -4.829155 3 N s 188 3.476226 7 N s 43 -3.331843 2 O s 93 -3.130841 4 C s 39 -2.852914 2 O s 98 2.815390 4 C px 68 2.787363 3 N s Vector 79 Occ=0.000000D+00 E= 6.947596D-01 MO Center= -1.5D-01, -4.2D-01, 2.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.729005 3 N s 159 -2.550092 6 N s 98 1.952563 4 C px 102 1.822988 4 C px 161 -1.411835 6 N py 226 1.406632 10 H s 100 -1.159686 4 C pz 216 -1.150737 9 H s 74 0.983908 3 N py 162 0.912900 6 N pz Vector 80 Occ=0.000000D+00 E= 7.211284D-01 MO Center= -5.5D-01, 3.5D-01, -5.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.515736 3 N s 101 -6.522601 4 C s 155 -5.323643 6 N s 12 -4.823100 1 C py 73 4.265520 3 N px 159 -3.555515 6 N s 10 -3.375108 1 C s 69 3.217144 3 N px 98 3.162232 4 C px 43 -3.110102 2 O s Vector 81 Occ=0.000000D+00 E= 7.243809D-01 MO Center= 1.4D-01, 3.0D-01, 5.4D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.597906 1 C s 72 -2.705678 3 N s 101 -2.551187 4 C s 99 -1.893054 4 C py 160 -1.471058 6 N px 189 1.346087 7 N px 70 -1.302823 3 N py 190 1.202423 7 N py 161 1.190054 6 N py 184 1.193747 7 N s Vector 82 Occ=0.000000D+00 E= 7.317220D-01 MO Center= -2.5D-02, 1.8D-02, -1.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.743236 1 C s 101 -9.462272 4 C s 99 -7.873818 4 C py 130 6.188460 5 O s 72 -5.915965 3 N s 184 4.977261 7 N s 16 4.900883 1 C py 126 3.502755 5 O s 68 -2.632971 3 N s 97 -2.512726 4 C s Vector 83 Occ=0.000000D+00 E= 7.340414D-01 MO Center= -2.3D-01, 1.0D+00, -2.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.214572 4 C s 98 -5.460939 4 C px 130 -5.303758 5 O s 10 5.169361 1 C s 101 5.145699 4 C s 72 -4.375831 3 N s 160 -4.072528 6 N px 226 3.214195 10 H s 43 -2.869977 2 O s 73 -2.875682 3 N px Vector 84 Occ=0.000000D+00 E= 7.713561D-01 MO Center= 2.5D-01, 4.5D-01, 1.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.632542 6 N s 155 -5.248939 6 N s 101 -4.478577 4 C s 160 -3.024261 6 N px 188 2.954299 7 N s 68 -2.554525 3 N s 11 -2.345021 1 C px 72 -2.190261 3 N s 151 1.873249 6 N s 73 -1.768669 3 N px Vector 85 Occ=0.000000D+00 E= 7.743982D-01 MO Center= 3.8D-01, 2.6D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.577613 6 N s 155 -5.223739 6 N s 101 -4.428468 4 C s 72 -3.290405 3 N s 68 -3.223322 3 N s 73 -2.705364 3 N px 160 -2.612891 6 N px 11 -2.541898 1 C px 14 1.842461 1 C s 216 -1.827330 9 H s Vector 86 Occ=0.000000D+00 E= 8.203419D-01 MO Center= 5.5D-01, 2.0D-02, 5.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.025755 4 C s 188 8.516785 7 N s 159 -6.902628 6 N s 10 5.959099 1 C s 43 -5.090611 2 O s 68 -4.216619 3 N s 161 4.036205 6 N py 226 -3.570828 10 H s 160 3.457242 6 N px 156 3.333110 6 N px Vector 87 Occ=0.000000D+00 E= 8.290750D-01 MO Center= -2.1D-01, 1.1D-01, 3.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.591123 3 N s 72 -7.947132 3 N s 97 -7.808621 4 C s 159 6.320627 6 N s 160 -5.763060 6 N px 184 -4.981179 7 N s 226 4.414454 10 H s 101 -4.198997 4 C s 155 -3.824384 6 N s 188 -3.816811 7 N s Vector 88 Occ=0.000000D+00 E= 8.380295D-01 MO Center= 1.4D-01, 4.2D-02, -2.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.046278 1 C s 72 -6.989887 3 N s 184 -6.312357 7 N s 73 -5.253691 3 N px 155 -4.415371 6 N s 68 4.027998 3 N s 97 3.559038 4 C s 216 -3.505304 9 H s 14 3.325629 1 C s 160 -3.289863 6 N px Vector 89 Occ=0.000000D+00 E= 8.431766D-01 MO Center= 7.5D-01, -5.8D-01, 1.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -20.308604 7 N s 159 18.637010 6 N s 14 9.214723 1 C s 10 8.381822 1 C s 101 -8.318712 4 C s 68 -4.015947 3 N s 99 3.833053 4 C py 160 -3.727676 6 N px 184 3.423059 7 N s 161 -3.238302 6 N py Vector 90 Occ=0.000000D+00 E= 8.571685D-01 MO Center= 5.8D-01, -8.0D-02, 2.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.775851 6 N s 188 -4.782589 7 N s 101 -2.993800 4 C s 155 -2.602100 6 N s 14 2.310749 1 C s 160 -2.257357 6 N px 72 -1.780917 3 N s 97 -1.726334 4 C s 43 1.450254 2 O s 161 -1.430591 6 N py Vector 91 Occ=0.000000D+00 E= 8.620772D-01 MO Center= -4.9D-01, -6.5D-01, 1.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.270530 7 N s 159 -9.085641 6 N s 68 -8.509077 3 N s 101 8.433279 4 C s 14 -7.640999 1 C s 184 -6.142921 7 N s 10 5.421467 1 C s 16 -4.342364 1 C py 12 4.309362 1 C py 11 -3.709204 1 C px Vector 92 Occ=0.000000D+00 E= 8.686284D-01 MO Center= -2.3D-01, -9.4D-01, -4.9D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.915922 3 N s 184 3.098837 7 N s 159 3.022792 6 N s 10 -2.770182 1 C s 188 -2.443998 7 N s 101 -2.391930 4 C s 14 2.286767 1 C s 97 -1.605367 4 C s 12 -1.560008 1 C py 155 -1.470150 6 N s Vector 93 Occ=0.000000D+00 E= 9.202202D-01 MO Center= 1.7D-01, -4.9D-01, 1.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.528178 6 N s 159 -10.792541 6 N s 101 9.088401 4 C s 43 -7.750621 2 O s 16 -7.561200 1 C py 14 -7.367102 1 C s 188 6.495143 7 N s 97 -5.737773 4 C s 184 -4.763221 7 N s 12 -4.735232 1 C py Vector 94 Occ=0.000000D+00 E= 9.492605D-01 MO Center= -3.2D-03, -1.6D-01, -1.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.342178 7 N s 10 -8.799860 1 C s 68 6.167333 3 N s 11 -5.576167 1 C px 155 -4.898750 6 N s 12 -3.932218 1 C py 185 -3.807500 7 N px 43 -3.326893 2 O s 98 3.321045 4 C px 180 -2.830161 7 N s Vector 95 Occ=0.000000D+00 E= 9.597424D-01 MO Center= -5.4D-02, -6.7D-02, 1.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.560326 7 N s 155 -7.124887 6 N s 188 -6.952746 7 N s 159 5.394577 6 N s 11 -4.406144 1 C px 43 -4.406346 2 O s 130 4.013589 5 O s 12 -3.964709 1 C py 10 -3.563491 1 C s 161 -3.146156 6 N py Vector 96 Occ=0.000000D+00 E= 9.709981D-01 MO Center= 7.1D-01, -2.2D-01, 9.8D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.772717 6 N s 188 -17.690731 7 N s 155 -9.920564 6 N s 14 7.587540 1 C s 101 -7.276265 4 C s 10 7.229932 1 C s 99 -6.793130 4 C py 190 -6.724765 7 N py 68 -5.708333 3 N s 130 5.712544 5 O s Vector 97 Occ=0.000000D+00 E= 1.008987D+00 MO Center= -3.6D-01, -7.1D-01, 7.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.656087 1 C s 184 -6.552729 7 N s 69 -5.365366 3 N px 97 5.387609 4 C s 99 -4.490080 4 C py 68 -4.260670 3 N s 155 -3.999343 6 N s 39 -3.396017 2 O s 11 3.120636 1 C px 159 -2.289236 6 N s Vector 98 Occ=0.000000D+00 E= 1.030262D+00 MO Center= -4.6D-02, 1.7D-01, 4.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -1.471344 4 C s 68 1.433913 3 N s 28 -1.295341 1 C dyz 71 1.199399 3 N pz 156 -1.032980 6 N px 158 0.997050 6 N pz 43 -0.874554 2 O s 115 -0.816419 4 C dyz 99 0.790572 4 C py 159 0.778315 6 N s Vector 99 Occ=0.000000D+00 E= 1.063302D+00 MO Center= 1.4D-02, -3.2D-02, 4.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.196034 2 O s 101 -5.364754 4 C s 39 -4.352407 2 O s 126 -4.274670 5 O s 97 -4.153696 4 C s 99 3.743837 4 C py 16 3.707136 1 C py 14 3.029107 1 C s 93 2.934095 4 C s 188 -2.860161 7 N s Vector 100 Occ=0.000000D+00 E= 1.071758D+00 MO Center= -1.2D-01, 5.4D-01, 1.5D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -5.853293 5 O s 99 5.714209 4 C py 43 -5.030515 2 O s 188 3.637707 7 N s 126 -3.480594 5 O s 128 3.105519 5 O py 160 -2.834931 6 N px 12 -2.418759 1 C py 114 2.377815 4 C dyy 226 2.346385 10 H s Vector 101 Occ=0.000000D+00 E= 1.091950D+00 MO Center= -4.3D-01, -9.0D-04, -4.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.159005 7 N s 188 4.536962 7 N s 97 4.513591 4 C s 68 -4.179721 3 N s 159 -4.126607 6 N s 99 -3.727277 4 C py 101 3.650644 4 C s 156 3.404466 6 N px 11 -3.177205 1 C px 155 -2.551136 6 N s Vector 102 Occ=0.000000D+00 E= 1.103240D+00 MO Center= -7.3D-01, -7.7D-01, -7.1D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.529330 7 N s 101 7.226819 4 C s 159 -6.612528 6 N s 14 -5.532638 1 C s 184 5.302390 7 N s 43 -5.219496 2 O s 16 -5.142478 1 C py 11 -4.085348 1 C px 68 -3.249606 3 N s 103 -3.135823 4 C py Vector 103 Occ=0.000000D+00 E= 1.112240D+00 MO Center= -4.3D-01, -2.6D-01, -4.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.562245 7 N s 10 -7.332191 1 C s 69 4.900755 3 N px 97 4.616821 4 C s 101 -4.068628 4 C s 14 3.366649 1 C s 185 -2.971482 7 N px 16 2.876203 1 C py 11 -2.745376 1 C px 215 2.753555 9 H s Vector 104 Occ=0.000000D+00 E= 1.153330D+00 MO Center= -7.1D-01, -1.2D+00, 7.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.846688 2 O pz 71 1.469512 3 N pz 10 -1.270552 1 C s 17 1.164662 1 C pz 46 -1.164203 2 O pz 68 1.165786 3 N s 101 -1.055223 4 C s 115 1.024097 4 C dyz 184 0.874843 7 N s 100 -0.845999 4 C pz Vector 105 Occ=0.000000D+00 E= 1.181222D+00 MO Center= -4.2D-01, 9.1D-01, -8.9D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.315752 2 O s 184 -6.544051 7 N s 11 4.438419 1 C px 126 3.894000 5 O s 12 3.837020 1 C py 130 -3.854121 5 O s 14 2.611765 1 C s 97 2.464761 4 C s 226 -2.049413 10 H s 103 1.844191 4 C py Vector 106 Occ=0.000000D+00 E= 1.200041D+00 MO Center= -3.2D-01, -1.7D-01, -8.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.256994 4 C s 68 -11.904866 3 N s 155 -8.366554 6 N s 184 8.391930 7 N s 11 -6.732737 1 C px 99 -5.412315 4 C py 72 -5.088236 3 N s 69 -4.479381 3 N px 156 4.056129 6 N px 188 2.989407 7 N s Vector 107 Occ=0.000000D+00 E= 1.216161D+00 MO Center= -5.3D-02, 6.9D-01, 1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.735726 1 C s 184 -3.151362 7 N s 157 -2.624799 6 N py 188 -2.037666 7 N s 6 -1.853734 1 C s 74 1.745238 3 N py 29 -1.670405 1 C dzz 99 1.558071 4 C py 102 1.488797 4 C px 130 -1.272391 5 O s Vector 108 Occ=0.000000D+00 E= 1.225736D+00 MO Center= -2.9D-01, 1.4D+00, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.027153 1 C s 68 -5.089182 3 N s 97 4.924929 4 C s 72 -2.364847 3 N s 12 2.045102 1 C py 155 -1.949236 6 N s 156 1.931992 6 N px 14 1.860272 1 C s 11 -1.768969 1 C px 157 -1.659141 6 N py Vector 109 Occ=0.000000D+00 E= 1.248962D+00 MO Center= 6.6D-02, 1.2D+00, -6.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.645211 1 C s 188 -4.368848 7 N s 68 -3.505850 3 N s 14 3.340547 1 C s 159 3.046143 6 N s 39 -2.706970 2 O s 101 -2.699964 4 C s 126 2.689917 5 O s 184 2.389543 7 N s 99 -2.167660 4 C py Vector 110 Occ=0.000000D+00 E= 1.259673D+00 MO Center= -7.7D-02, 7.1D-01, -5.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.763773 1 C s 97 3.646845 4 C s 72 -3.266720 3 N s 155 -2.507354 6 N s 101 2.485471 4 C s 157 -2.330475 6 N py 11 -1.796581 1 C px 127 -1.788999 5 O px 126 -1.725160 5 O s 6 -1.612811 1 C s Vector 111 Occ=0.000000D+00 E= 1.301275D+00 MO Center= -6.9D-01, -3.8D-02, -1.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.658305 4 C s 159 -8.969694 6 N s 39 8.791993 2 O s 126 -8.139780 5 O s 188 7.690536 7 N s 10 -6.135606 1 C s 12 5.697871 1 C py 70 -5.695736 3 N py 11 5.223492 1 C px 184 -5.207078 7 N s Vector 112 Occ=0.000000D+00 E= 1.328264D+00 MO Center= -1.0D-01, -2.5D-01, -2.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 11.149156 1 C py 97 -9.683230 4 C s 10 9.186189 1 C s 39 9.225182 2 O s 68 -6.255075 3 N s 188 -5.173349 7 N s 159 4.999361 6 N s 70 4.725382 3 N py 72 -3.728406 3 N s 126 -3.650959 5 O s Vector 113 Occ=0.000000D+00 E= 1.348999D+00 MO Center= 3.1D-01, 1.4D-01, 1.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.775282 1 C s 184 9.817213 7 N s 159 7.390279 6 N s 157 6.787872 6 N py 126 5.366422 5 O s 99 -5.192275 4 C py 188 -4.804978 7 N s 155 -4.759559 6 N s 97 -4.213737 4 C s 68 -3.785825 3 N s Vector 114 Occ=0.000000D+00 E= 1.374342D+00 MO Center= 3.3D-01, 1.4D-01, 7.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.373634 7 N s 97 5.328297 4 C s 157 -4.268126 6 N py 12 4.065148 1 C py 159 -3.968920 6 N s 98 3.791900 4 C px 69 -2.623867 3 N px 70 2.462179 3 N py 39 2.428692 2 O s 186 -2.193665 7 N py Vector 115 Occ=0.000000D+00 E= 1.418019D+00 MO Center= -2.7D-01, -1.2D+00, 7.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.403706 1 C s 39 6.104602 2 O s 99 -4.267533 4 C py 11 3.767938 1 C px 184 -3.711636 7 N s 126 3.627449 5 O s 6 -3.232327 1 C s 97 2.716771 4 C s 156 2.665028 6 N px 206 -2.628449 8 H s Vector 116 Occ=0.000000D+00 E= 1.426646D+00 MO Center= -3.3D-01, -4.6D-01, -2.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.378795 1 C s 97 6.557428 4 C s 101 4.729342 4 C s 6 -4.480766 1 C s 68 4.362472 3 N s 99 4.094296 4 C py 27 -3.861721 1 C dyy 43 -3.791182 2 O s 159 -3.713239 6 N s 126 -3.361708 5 O s Vector 117 Occ=0.000000D+00 E= 1.437299D+00 MO Center= -2.0D-01, 5.7D-01, -3.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.439507 4 C s 99 7.469179 4 C py 126 -6.568142 5 O s 10 6.019678 1 C s 155 5.396175 6 N s 184 -4.548921 7 N s 130 -4.250053 5 O s 216 4.173061 9 H s 69 4.143440 3 N px 226 -3.959506 10 H s Vector 118 Occ=0.000000D+00 E= 1.460659D+00 MO Center= -2.8D-01, 3.6D-01, 3.5D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 7.739615 4 C py 10 7.003117 1 C s 126 -5.957877 5 O s 68 5.373374 3 N s 130 -3.293202 5 O s 156 -2.905684 6 N px 72 2.651425 3 N s 188 -2.553141 7 N s 155 2.452406 6 N s 226 2.339579 10 H s Vector 119 Occ=0.000000D+00 E= 1.504335D+00 MO Center= -3.7D-01, -5.1D-02, -3.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.145562 5 O s 155 -8.754947 6 N s 99 -8.205502 4 C py 184 7.681643 7 N s 159 -6.732302 6 N s 98 4.474122 4 C px 156 3.577391 6 N px 12 -2.998476 1 C py 130 2.952275 5 O s 11 -2.887403 1 C px Vector 120 Occ=0.000000D+00 E= 1.528175D+00 MO Center= 1.7D-01, 3.7D-01, 6.2D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.206360 4 C s 93 -5.014074 4 C s 72 -4.500063 3 N s 101 4.440998 4 C s 114 -4.177051 4 C dyy 184 4.156482 7 N s 157 3.852177 6 N py 111 -3.803065 4 C dxx 126 3.756588 5 O s 156 -3.644094 6 N px Vector 121 Occ=0.000000D+00 E= 1.563683D+00 MO Center= -2.2D-01, 5.2D-01, -7.8D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.611848 6 N s 126 7.282588 5 O s 97 6.456753 4 C s 188 5.815503 7 N s 70 5.760685 3 N py 101 5.008828 4 C s 11 -4.946963 1 C px 72 -4.554076 3 N s 93 -4.489354 4 C s 99 -4.410519 4 C py Vector 122 Occ=0.000000D+00 E= 1.578846D+00 MO Center= -1.4D-01, 2.7D-01, -1.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.561983 4 C s 68 -9.153993 3 N s 10 8.296638 1 C s 99 -7.696021 4 C py 72 -7.298908 3 N s 69 -6.270285 3 N px 155 -5.428046 6 N s 156 4.961631 6 N px 126 4.913736 5 O s 159 -4.852367 6 N s Vector 123 Occ=0.000000D+00 E= 1.582379D+00 MO Center= -3.3D-01, -4.9D-01, 7.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.802913 1 C s 14 6.764634 1 C s 68 -5.628269 3 N s 72 -4.927885 3 N s 101 -4.466021 4 C s 70 -4.386249 3 N py 24 -4.155748 1 C dxx 97 3.485870 4 C s 6 -3.366305 1 C s 159 3.349898 6 N s Vector 124 Occ=0.000000D+00 E= 1.586188D+00 MO Center= 2.9D-01, -2.4D-01, 6.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.418953 4 C s 99 -5.772543 4 C py 68 -4.999117 3 N s 155 -4.857030 6 N s 156 4.136561 6 N px 126 3.727688 5 O s 69 -3.377950 3 N px 72 -2.940254 3 N s 188 2.875746 7 N s 225 -2.588666 10 H s Vector 125 Occ=0.000000D+00 E= 1.606490D+00 MO Center= 1.4D-01, 3.9D-01, -3.4D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.630713 4 C s 99 -7.151266 4 C py 155 -7.174729 6 N s 156 7.050374 6 N px 126 5.405473 5 O s 160 4.753752 6 N px 10 -4.634809 1 C s 188 4.622768 7 N s 159 -4.542504 6 N s 225 -4.521400 10 H s Vector 126 Occ=0.000000D+00 E= 1.642634D+00 MO Center= 7.7D-02, 2.9D-02, 2.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.015943 3 N s 184 -5.924922 7 N s 155 -5.850869 6 N s 69 5.161271 3 N px 11 3.944916 1 C px 126 -3.791524 5 O s 188 -3.436456 7 N s 156 3.293755 6 N px 99 3.252251 4 C py 215 3.256882 9 H s Vector 127 Occ=0.000000D+00 E= 1.719966D+00 MO Center= 5.9D-01, 1.1D-01, 9.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.943265 3 N s 97 -1.712529 4 C s 99 1.544426 4 C py 202 1.518408 7 N dyz 126 -1.469926 5 O s 173 1.459043 6 N dyz 70 -1.393862 3 N py 155 1.398456 6 N s 171 1.373705 6 N dxz 187 1.253973 7 N pz Vector 128 Occ=0.000000D+00 E= 1.743962D+00 MO Center= -1.8D-01, 1.4D+00, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.847275 3 N s 12 -6.176955 1 C py 69 5.306698 3 N px 39 -4.186033 2 O s 184 3.914328 7 N s 10 -3.864749 1 C s 72 3.251252 3 N s 156 -3.060709 6 N px 215 2.804483 9 H s 155 2.686805 6 N s Vector 129 Occ=0.000000D+00 E= 1.829814D+00 MO Center= 2.0D-01, 2.8D-01, 2.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.437373 3 N s 97 -8.116992 4 C s 10 -5.428318 1 C s 159 4.250418 6 N s 184 3.478040 7 N s 155 3.062866 6 N s 98 -2.956278 4 C px 70 -2.934081 3 N py 69 2.672898 3 N px 157 2.601128 6 N py Vector 130 Occ=0.000000D+00 E= 1.850482D+00 MO Center= -4.9D-01, -2.2D-01, -6.2D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.343046 7 N s 113 -1.232617 4 C dxz 55 1.147255 2 O dxz 142 1.082466 5 O dxz 155 -0.900750 6 N s 26 -0.827499 1 C dxz 57 -0.691196 2 O dyz 10 -0.678647 1 C s 71 -0.627998 3 N pz 173 0.607673 6 N dyz Vector 131 Occ=0.000000D+00 E= 1.887649D+00 MO Center= -4.0D-02, 5.3D-02, 1.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.953218 7 N s 10 -9.378851 1 C s 68 6.578774 3 N s 14 -6.059475 1 C s 101 5.251266 4 C s 69 5.112092 3 N px 11 -4.806060 1 C px 12 -3.987648 1 C py 72 3.900498 3 N s 185 -3.887918 7 N px Vector 132 Occ=0.000000D+00 E= 1.937020D+00 MO Center= 2.9D-01, -4.7D-01, 1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.230143 7 N s 155 -8.308053 6 N s 186 5.886670 7 N py 68 -5.277876 3 N s 157 5.250866 6 N py 97 4.852739 4 C s 99 -4.581843 4 C py 10 -4.468950 1 C s 180 -3.623887 7 N s 11 -3.198110 1 C px Vector 133 Occ=0.000000D+00 E= 1.955617D+00 MO Center= -1.0D-01, 7.8D-02, 2.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 15.992993 3 N s 184 4.070961 7 N s 155 3.451042 6 N s 12 -2.978455 1 C py 87 -2.790691 3 N dzz 72 -2.596583 3 N s 64 -2.203068 3 N s 97 -2.169991 4 C s 215 -2.128089 9 H s 24 -2.111936 1 C dxx Vector 134 Occ=0.000000D+00 E= 2.012600D+00 MO Center= 1.8D-01, 2.8D-03, 2.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -11.829037 7 N s 155 11.514744 6 N s 11 5.626448 1 C px 185 4.638899 7 N px 68 4.139036 3 N s 98 -3.064147 4 C px 156 -3.015437 6 N px 97 -2.385814 4 C s 10 2.359572 1 C s 101 2.243366 4 C s Vector 135 Occ=0.000000D+00 E= 2.022981D+00 MO Center= -9.1D-02, -1.2D-01, 2.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.858711 6 N s 155 -4.177438 6 N s 188 -3.229854 7 N s 68 2.817894 3 N s 72 -1.858956 3 N s 101 -1.771063 4 C s 186 1.714300 7 N py 14 1.461032 1 C s 113 1.433741 4 C dxz 26 -1.382037 1 C dxz Vector 136 Occ=0.000000D+00 E= 2.029478D+00 MO Center= 4.6D-01, 2.0D-01, 7.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.937429 6 N s 159 -13.251824 6 N s 188 7.811423 7 N s 101 5.871993 4 C s 68 -5.750079 3 N s 72 4.372144 3 N s 14 -4.226147 1 C s 225 -3.895499 10 H s 161 3.589149 6 N py 184 -3.325183 7 N s Vector 137 Occ=0.000000D+00 E= 2.052336D+00 MO Center= -5.6D-01, -1.1D+00, 2.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.323888 1 C dyz 57 1.704625 2 O dyz 26 1.484150 1 C dxz 155 1.348607 6 N s 84 -1.284986 3 N dxz 115 -1.056709 4 C dyz 73 1.036587 3 N px 42 0.992275 2 O pz 68 0.965885 3 N s 160 0.959208 6 N px Vector 138 Occ=0.000000D+00 E= 2.107883D+00 MO Center= 1.8D-01, -3.5D-01, 6.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.793102 3 N s 10 -4.862634 1 C s 184 3.650692 7 N s 99 3.230941 4 C py 157 -3.099637 6 N py 185 -2.810265 7 N px 186 -2.813281 7 N py 201 -2.723280 7 N dyy 159 -2.389389 6 N s 188 2.184071 7 N s Vector 139 Occ=0.000000D+00 E= 2.144590D+00 MO Center= -3.5D-02, -1.0D-01, 4.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.469159 9 H s 39 -5.703462 2 O s 72 5.580353 3 N s 188 -5.365479 7 N s 159 5.304770 6 N s 225 4.324792 10 H s 114 4.040589 4 C dyy 82 -3.608076 3 N dxx 184 3.537969 7 N s 126 -3.430688 5 O s Vector 140 Occ=0.000000D+00 E= 2.174288D+00 MO Center= -1.8D-01, -4.2D-01, -4.4D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.282397 7 N s 39 5.311091 2 O s 114 4.594288 4 C dyy 205 -4.283545 8 H s 225 3.645449 10 H s 40 3.095879 2 O px 68 3.087946 3 N s 155 -2.967618 6 N s 27 -2.871353 1 C dyy 126 -2.820202 5 O s Vector 141 Occ=0.000000D+00 E= 2.209400D+00 MO Center= 2.3D-01, -7.1D-01, 1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.519599 7 N s 188 -8.464354 7 N s 155 -6.291668 6 N s 159 4.443983 6 N s 68 -4.170757 3 N s 25 4.133394 1 C dxy 180 -3.576898 7 N s 14 3.464360 1 C s 203 -2.981270 7 N dzz 198 -2.924004 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.230144D+00 MO Center= -1.6D-01, 1.4D+00, -2.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 3.054089 4 C dyz 144 1.987466 5 O dyz 155 1.966906 6 N s 225 -1.621103 10 H s 12 1.475253 1 C py 129 -1.242930 5 O pz 184 -1.247704 7 N s 43 1.201001 2 O s 114 -1.158180 4 C dyy 159 -1.150509 6 N s Vector 143 Occ=0.000000D+00 E= 2.243385D+00 MO Center= 3.2D-01, -8.3D-02, 7.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.389160 7 N s 184 -4.877630 7 N s 215 3.125444 9 H s 14 -2.966184 1 C s 130 -2.672868 5 O s 43 -2.551287 2 O s 12 -2.530371 1 C py 225 2.527818 10 H s 159 -2.309585 6 N s 99 2.269528 4 C py Vector 144 Occ=0.000000D+00 E= 2.382129D+00 MO Center= 2.0D-02, 3.7D-01, -1.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.233316 6 N s 215 5.042228 9 H s 225 -4.869281 10 H s 72 -4.083782 3 N s 82 -3.892125 3 N dxx 155 -3.803967 6 N s 169 3.613770 6 N dxx 112 3.589982 4 C dxy 188 -3.599677 7 N s 151 3.152762 6 N s Vector 145 Occ=0.000000D+00 E= 2.390379D+00 MO Center= -3.2D-01, -8.7D-01, 5.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.045827 6 N s 205 5.566747 8 H s 155 -5.491489 6 N s 39 -5.225980 2 O s 188 -4.528816 7 N s 68 -3.059787 3 N s 10 2.967377 1 C s 70 2.842803 3 N py 101 -2.369698 4 C s 215 -2.357649 9 H s Vector 146 Occ=0.000000D+00 E= 2.542688D+00 MO Center= -2.4D-01, -1.0D+00, 9.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.753237 2 O s 12 4.016264 1 C py 225 -3.668061 10 H s 41 3.429259 2 O py 11 2.624298 1 C px 156 2.536992 6 N px 6 -2.492279 1 C s 27 -2.424600 1 C dyy 157 2.410566 6 N py 40 2.389802 2 O px Vector 147 Occ=0.000000D+00 E= 2.588591D+00 MO Center= -4.0D-01, -1.3D+00, 8.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.006394 2 O s 25 -4.125380 1 C dxy 12 3.064039 1 C py 14 2.373733 1 C s 205 -2.233592 8 H s 184 2.154837 7 N s 41 2.020086 2 O py 101 -1.909302 4 C s 24 -1.806196 1 C dxx 68 -1.688776 3 N s Vector 148 Occ=0.000000D+00 E= 2.669941D+00 MO Center= 3.4D-02, 1.3D+00, -7.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.046577 4 C dxy 159 -3.824307 6 N s 188 3.103702 7 N s 25 3.004813 1 C dxy 126 2.684904 5 O s 14 -2.336761 1 C s 101 2.265382 4 C s 155 2.266127 6 N s 39 -1.897253 2 O s 172 -1.842374 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.713855D+00 MO Center= -2.7D-01, 1.9D+00, -1.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.977049 5 O s 99 -7.441337 4 C py 39 -6.183291 2 O s 128 -6.205534 5 O py 184 5.063052 7 N s 12 -4.605703 1 C py 93 -4.584429 4 C s 155 -4.595808 6 N s 114 -4.095738 4 C dyy 97 -3.406649 4 C s Vector 150 Occ=0.000000D+00 E= 2.814186D+00 MO Center= -6.4D-01, -1.8D+00, 1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.422885 4 C s 68 -4.423620 3 N s 14 -4.234732 1 C s 16 -4.107400 1 C py 39 3.804763 2 O s 43 -3.505981 2 O s 188 3.032739 7 N s 10 2.714070 1 C s 159 -2.495222 6 N s 72 2.479198 3 N s Vector 151 Occ=0.000000D+00 E= 2.891376D+00 MO Center= -2.4D-01, -5.5D-01, 3.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.670333 1 C pz 5 -1.171572 1 C pz 73 -1.015531 3 N px 160 -0.921949 6 N px 10 0.847432 1 C s 216 -0.818703 9 H s 96 0.794022 4 C pz 226 0.759917 10 H s 69 -0.731091 3 N px 13 -0.670588 1 C pz Vector 152 Occ=0.000000D+00 E= 2.914882D+00 MO Center= -1.9D-01, 7.3D-01, -6.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.690803 4 C pz 92 -1.153112 4 C pz 9 -0.826978 1 C pz 100 -0.812158 4 C pz 144 0.617174 5 O dyz 39 0.593654 2 O s 5 0.556629 1 C pz 160 -0.542547 6 N px 73 -0.469625 3 N px 70 -0.461225 3 N py Vector 153 Occ=0.000000D+00 E= 3.074627D+00 MO Center= -1.2D-01, 5.0D-01, -4.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.787424 7 N s 69 4.644463 3 N px 215 4.600386 9 H s 225 -4.317850 10 H s 159 -4.002030 6 N s 156 3.821577 6 N px 188 2.647977 7 N s 11 -2.341702 1 C px 72 2.353349 3 N s 14 -2.036815 1 C s Vector 154 Occ=0.000000D+00 E= 3.198937D+00 MO Center= -5.6D-01, 7.3D-01, -9.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.589595 5 O s 39 4.820421 2 O s 43 -3.099191 2 O s 99 -2.256298 4 C py 143 -2.245960 5 O dyy 140 -2.114003 5 O dxx 145 -2.091347 5 O dzz 130 -1.902221 5 O s 155 -1.888920 6 N s 184 -1.748182 7 N s Vector 155 Occ=0.000000D+00 E= 3.226970D+00 MO Center= -4.7D-01, -1.6D-01, -2.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.631365 5 O s 39 -5.818701 2 O s 12 -3.173673 1 C py 69 2.585294 3 N px 159 2.565462 6 N s 114 -2.540677 4 C dyy 72 2.482447 3 N s 93 -1.970619 4 C s 156 -1.962108 6 N px 188 -1.898508 7 N s Vector 156 Occ=0.000000D+00 E= 3.247884D+00 MO Center= -2.7D-01, 4.9D-02, -3.4D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.563886 5 O s 39 -4.081025 2 O s 99 -3.034817 4 C py 184 2.924711 7 N s 155 -2.523629 6 N s 72 -1.978046 3 N s 68 -1.932671 3 N s 69 -1.785914 3 N px 14 1.645203 1 C s 157 1.620065 6 N py Vector 157 Occ=0.000000D+00 E= 3.270185D+00 MO Center= -8.2D-02, 8.8D-02, 7.0D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.334412 7 N s 126 5.267432 5 O s 39 -4.393122 2 O s 99 -4.341125 4 C py 155 -3.832795 6 N s 72 -2.858359 3 N s 156 2.840760 6 N px 68 -2.753350 3 N s 157 2.602950 6 N py 225 -2.590898 10 H s Vector 158 Occ=0.000000D+00 E= 3.289516D+00 MO Center= -2.5D-01, 6.6D-02, -2.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.170533 2 O s 69 1.791135 3 N px 215 1.513474 9 H s 22 -1.302658 1 C dyz 72 1.199021 3 N s 107 -1.002205 4 C dxz 99 0.994866 4 C py 28 0.967400 1 C dyz 126 -0.924698 5 O s 184 -0.881917 7 N s Vector 159 Occ=0.000000D+00 E= 3.334447D+00 MO Center= -1.8D-01, 4.1D-01, -3.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.028306 7 N s 39 -1.738372 2 O s 155 -1.601324 6 N s 11 -1.500640 1 C px 107 1.341733 4 C dxz 99 -1.199006 4 C py 68 -1.165366 3 N s 113 -1.154046 4 C dxz 157 1.090748 6 N py 156 1.022016 6 N px Vector 160 Occ=0.000000D+00 E= 3.402325D+00 MO Center= -2.8D-01, 3.7D-01, -5.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.080455 4 C s 68 -3.867434 3 N s 99 -3.244335 4 C py 155 -3.254470 6 N s 184 3.216218 7 N s 10 -2.675296 1 C s 11 -2.083665 1 C px 130 1.583772 5 O s 95 1.447467 4 C py 159 -1.426107 6 N s Vector 161 Occ=0.000000D+00 E= 3.442142D+00 MO Center= -9.7D-02, 1.3D-01, -6.5D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.742937 1 C s 184 -3.556160 7 N s 126 -2.843116 5 O s 97 2.459037 4 C s 68 -2.138085 3 N s 155 2.038675 6 N s 159 -1.946012 6 N s 39 1.719686 2 O s 101 1.577384 4 C s 12 1.473619 1 C py Vector 162 Occ=0.000000D+00 E= 3.444330D+00 MO Center= -1.9D-01, 3.8D-01, -2.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.601069 7 N s 10 -2.311890 1 C s 126 2.150241 5 O s 39 -1.589030 2 O s 99 -1.461130 4 C py 109 1.368286 4 C dyz 11 -1.247561 1 C px 115 -1.170530 4 C dyz 155 -1.172022 6 N s 12 -1.152575 1 C py Vector 163 Occ=0.000000D+00 E= 3.465556D+00 MO Center= -2.3D-01, 2.7D-01, -3.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.177768 6 N s 97 -3.162758 4 C s 156 -2.538454 6 N px 98 -1.996288 4 C px 99 1.889683 4 C py 112 1.824249 4 C dxy 126 -1.795448 5 O s 184 -1.762435 7 N s 25 1.628709 1 C dxy 225 1.580174 10 H s Vector 164 Occ=0.000000D+00 E= 3.530326D+00 MO Center= -2.5D-01, 4.1D-01, -4.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.783728 3 N s 112 -2.679632 4 C dxy 69 2.499157 3 N px 97 -2.485811 4 C s 99 2.226237 4 C py 98 2.086826 4 C px 94 1.988158 4 C px 70 1.836509 3 N py 39 1.802747 2 O s 27 -1.710060 1 C dyy Vector 165 Occ=0.000000D+00 E= 3.576195D+00 MO Center= 2.2D-02, 1.1D-01, 1.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.785259 3 N s 155 3.794254 6 N s 10 -3.282535 1 C s 69 3.142051 3 N px 215 2.783485 9 H s 68 2.611983 3 N s 126 -2.564115 5 O s 99 2.099532 4 C py 184 -2.087777 7 N s 159 -2.071431 6 N s Vector 166 Occ=0.000000D+00 E= 3.620014D+00 MO Center= -1.7D-01, -2.9D-01, 2.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.282938 1 C s 97 -3.236604 4 C s 70 2.604098 3 N py 99 2.142109 4 C py 215 2.053496 9 H s 7 -1.543283 1 C px 12 1.501704 1 C py 69 1.471594 3 N px 184 1.430519 7 N s 155 1.400383 6 N s Vector 167 Occ=0.000000D+00 E= 3.668028D+00 MO Center= 6.4D-02, -1.6D-01, 5.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.446581 7 N s 39 5.186619 2 O s 159 4.475331 6 N s 126 -4.167920 5 O s 188 -3.922448 7 N s 10 3.736230 1 C s 155 3.666524 6 N s 12 3.336640 1 C py 25 -3.240515 1 C dxy 185 2.488375 7 N px Vector 168 Occ=0.000000D+00 E= 3.675662D+00 MO Center= 1.4D-01, 1.3D-01, 2.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.394772 1 C s 184 -2.713413 7 N s 188 -2.502115 7 N s 159 2.191979 6 N s 126 -2.115544 5 O s 155 1.606774 6 N s 12 1.543036 1 C py 39 1.397553 2 O s 215 -1.319968 9 H s 99 1.282214 4 C py Vector 169 Occ=0.000000D+00 E= 3.694328D+00 MO Center= -3.3D-01, -1.8D-02, -4.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.991016 2 O s 8 2.154543 1 C py 25 -2.073545 1 C dxy 184 -1.919708 7 N s 10 -1.743321 1 C s 97 -1.659038 4 C s 155 1.530185 6 N s 215 1.455359 9 H s 68 -1.378989 3 N s 95 -1.363402 4 C py Vector 170 Occ=0.000000D+00 E= 3.758358D+00 MO Center= -3.0D-01, -2.7D+00, 2.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.192613 8 H pz 213 -0.702117 8 H pz 26 0.540198 1 C dxz 25 0.420996 1 C dxy 159 -0.398729 6 N s 69 -0.384280 3 N px 215 -0.380709 9 H s 188 0.371884 7 N s 97 0.331957 4 C s 126 0.331599 5 O s Vector 171 Occ=0.000000D+00 E= 3.792785D+00 MO Center= -1.1D-01, 3.4D-01, -2.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -2.381125 6 N s 97 2.214118 4 C s 99 -1.729239 4 C py 126 1.613961 5 O s 156 1.551070 6 N px 159 -1.461685 6 N s 184 1.313619 7 N s 68 -1.298759 3 N s 25 1.095101 1 C dxy 10 1.058661 1 C s Vector 172 Occ=0.000000D+00 E= 3.838684D+00 MO Center= -3.5D-01, 6.4D-02, -3.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.563712 3 N s 99 4.378528 4 C py 97 -4.102875 4 C s 126 -3.895628 5 O s 69 3.849471 3 N px 155 3.796123 6 N s 10 -3.338914 1 C s 72 3.197493 3 N s 12 -2.305011 1 C py 156 -2.272084 6 N px Vector 173 Occ=0.000000D+00 E= 3.922723D+00 MO Center= 2.7D-01, 3.4D-01, 2.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.532088 7 N s 97 2.947829 4 C s 39 -2.838459 2 O s 12 -2.216700 1 C py 10 -2.099626 1 C s 188 1.917121 7 N s 111 -1.824919 4 C dxx 112 -1.789848 4 C dxy 93 -1.691068 4 C s 226 -1.651692 10 H s Vector 174 Occ=0.000000D+00 E= 3.966700D+00 MO Center= 1.1D+00, -1.3D-01, 1.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.305101 4 C s 99 -1.899379 4 C py 68 -1.821428 3 N s 155 -1.776276 6 N s 156 1.398648 6 N px 126 1.381004 5 O s 69 -1.353034 3 N px 72 -1.272889 3 N s 10 1.259526 1 C s 183 -1.138136 7 N pz Vector 175 Occ=0.000000D+00 E= 4.042395D+00 MO Center= -3.2D-01, -1.7D+00, 1.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.446044 3 N s 184 -3.284345 7 N s 155 2.715758 6 N s 99 2.185918 4 C py 11 2.083884 1 C px 188 -2.051023 7 N s 70 -1.718497 3 N py 69 1.625570 3 N px 12 -1.616580 1 C py 97 -1.536700 4 C s Vector 176 Occ=0.000000D+00 E= 4.052349D+00 MO Center= -2.8D-01, 3.7D-02, -3.4D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.000950 1 C dxy 39 -1.703820 2 O s 68 1.503368 3 N s 216 1.446970 9 H s 73 1.378206 3 N px 12 -1.221583 1 C py 69 1.171045 3 N px 226 -1.095492 10 H s 71 0.956002 3 N pz 41 -0.858670 2 O py Vector 177 Occ=0.000000D+00 E= 4.074373D+00 MO Center= -5.1D-01, -1.4D-03, -5.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.132799 1 C s 25 2.114495 1 C dxy 68 -1.758681 3 N s 97 1.757435 4 C s 39 -1.441260 2 O s 155 -1.391612 6 N s 72 -1.372328 3 N s 99 -1.289937 4 C py 14 1.219110 1 C s 226 -1.219654 10 H s Vector 178 Occ=0.000000D+00 E= 4.103260D+00 MO Center= 7.9D-01, 1.5D-01, 1.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.816080 3 N s 155 1.627198 6 N s 156 -1.399107 6 N px 99 1.392089 4 C py 12 -1.325592 1 C py 98 -1.325646 4 C px 126 -1.293016 5 O s 158 -1.253507 6 N pz 39 -1.147091 2 O s 154 1.084205 6 N pz Vector 179 Occ=0.000000D+00 E= 4.129590D+00 MO Center= 2.3D-01, 1.3D-01, 2.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.239650 7 N s 157 2.694156 6 N py 39 -2.122343 2 O s 12 -2.007788 1 C py 98 -1.842986 4 C px 70 -1.566029 3 N py 186 1.399861 7 N py 82 -1.250305 3 N dxx 25 1.238243 1 C dxy 188 1.209163 7 N s Vector 180 Occ=0.000000D+00 E= 4.174200D+00 MO Center= -4.8D-01, -8.7D-01, 5.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 3.713833 4 C py 68 3.456931 3 N s 184 -3.408578 7 N s 155 3.280497 6 N s 159 3.217253 6 N s 126 -3.033423 5 O s 97 -2.945660 4 C s 188 -2.516981 7 N s 72 2.112988 3 N s 11 1.782388 1 C px Vector 181 Occ=0.000000D+00 E= 4.223151D+00 MO Center= 4.9D-01, 1.5D-01, 7.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.711943 6 N s 68 3.131300 3 N s 184 2.287059 7 N s 93 -2.090688 4 C s 114 -2.000547 4 C dyy 111 -1.956197 4 C dxx 159 -1.921144 6 N s 101 1.870612 4 C s 156 -1.843222 6 N px 69 1.772034 3 N px Vector 182 Occ=0.000000D+00 E= 4.314571D+00 MO Center= 5.1D-01, 2.6D-01, 7.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.683705 3 N s 97 -5.506090 4 C s 69 3.881196 3 N px 155 3.489582 6 N s 156 -3.042921 6 N px 99 2.891118 4 C py 10 -2.324988 1 C s 114 -2.119117 4 C dyy 98 -1.740980 4 C px 12 -1.724241 1 C py Vector 183 Occ=0.000000D+00 E= 4.320281D+00 MO Center= -9.2D-01, -6.2D-01, -2.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.799575 1 C px 39 2.532592 2 O s 70 -2.471535 3 N py 114 2.311481 4 C dyy 184 -2.316933 7 N s 97 2.230002 4 C s 156 1.867703 6 N px 99 -1.496377 4 C py 14 -1.368354 1 C s 68 -1.321905 3 N s Vector 184 Occ=0.000000D+00 E= 4.870493D+00 MO Center= 1.3D-01, -4.7D-02, 3.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.287580 3 N dyz 184 -1.107205 7 N s 167 0.930054 6 N dyz 86 -0.894417 3 N dyz 196 0.809839 7 N dyz 173 -0.800085 6 N dyz 194 0.719972 7 N dxz 11 0.707746 1 C px 202 -0.683844 7 N dyz 185 0.575537 7 N px Vector 185 Occ=0.000000D+00 E= 4.907978D+00 MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.149818 6 N dxz 167 -1.042521 6 N dyz 184 -1.015760 7 N s 194 0.981837 7 N dxz 171 -0.869629 6 N dxz 155 -0.841722 6 N s 200 -0.731139 7 N dxz 173 0.709498 6 N dyz 69 -0.631344 3 N px 73 -0.595330 3 N px Vector 186 Occ=0.000000D+00 E= 4.916210D+00 MO Center= 6.4D-01, -5.6D-01, 1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.693793 7 N s 6 -3.121006 1 C s 24 -2.522473 1 C dxx 27 -2.047762 1 C dyy 185 -1.957409 7 N px 181 -1.859604 7 N px 68 -1.835127 3 N s 7 -1.651216 1 C px 198 1.647110 7 N dxx 97 1.609691 4 C s Vector 187 Occ=0.000000D+00 E= 4.952207D+00 MO Center= 6.5D-01, -6.3D-01, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.552080 7 N dyz 202 -1.199593 7 N dyz 10 -0.977282 1 C s 194 -0.814436 7 N dxz 86 0.624189 3 N dyz 80 -0.616585 3 N dyz 200 0.561241 7 N dxz 28 0.537281 1 C dyz 68 0.510513 3 N s 187 -0.481681 7 N pz Vector 188 Occ=0.000000D+00 E= 4.972382D+00 MO Center= 1.9D-01, 8.6D-02, 3.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.942996 1 C s 97 -2.894921 4 C s 155 2.553493 6 N s 184 -2.277313 7 N s 93 1.486217 4 C s 66 -1.289973 3 N py 6 -1.207106 1 C s 157 -1.199237 6 N py 95 -1.173961 4 C py 83 -1.142776 3 N dxy Vector 189 Occ=0.000000D+00 E= 5.002616D+00 MO Center= 7.4D-02, 2.8D-01, 1.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.811439 1 C s 97 -1.425137 4 C s 167 1.054527 6 N dyz 80 -0.938019 3 N dyz 155 0.932338 6 N s 173 -0.875168 6 N dyz 184 -0.831459 7 N s 78 -0.814740 3 N dxz 84 0.803383 3 N dxz 86 0.752535 3 N dyz Vector 190 Occ=0.000000D+00 E= 5.035790D+00 MO Center= -7.1D-01, -1.0D-01, -8.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 -1.483160 3 N dxz 68 1.413242 3 N s 84 1.372061 3 N dxz 184 1.323356 7 N s 10 -1.274580 1 C s 69 1.019503 3 N px 80 0.795544 3 N dyz 86 -0.709802 3 N dyz 70 -0.620514 3 N py 215 0.546782 9 H s Vector 191 Occ=0.000000D+00 E= 5.073660D+00 MO Center= 6.0D-01, 3.8D-02, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -1.418250 3 N s 165 1.368991 6 N dxz 10 1.335588 1 C s 171 -1.280790 6 N dxz 184 -1.040111 7 N s 200 0.986109 7 N dxz 194 -0.968131 7 N dxz 97 0.813554 4 C s 155 -0.729710 6 N s 26 0.654761 1 C dxz Vector 192 Occ=0.000000D+00 E= 5.093362D+00 MO Center= 1.2D-01, 3.4D-01, 1.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.020788 3 N s 184 3.434442 7 N s 97 -2.516459 4 C s 188 -2.386538 7 N s 157 2.193683 6 N py 159 2.157467 6 N s 10 -1.899289 1 C s 186 1.798808 7 N py 155 -1.602489 6 N s 126 1.515799 5 O s Vector 193 Occ=0.000000D+00 E= 5.110271D+00 MO Center= -7.0D-01, -1.3D+00, 6.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.276356 2 O pz 34 -1.034528 2 O pz 155 -0.992788 6 N s 10 0.882597 1 C s 42 -0.819947 2 O pz 84 -0.711357 3 N dxz 78 0.704307 3 N dxz 184 -0.701457 7 N s 188 -0.649653 7 N s 25 0.564216 1 C dxy Vector 194 Occ=0.000000D+00 E= 5.125024D+00 MO Center= -1.3D-01, 2.4D-01, -2.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.671250 7 N s 10 2.454943 1 C s 215 1.782955 9 H s 155 -1.662829 6 N s 65 1.218465 3 N px 82 -1.086070 3 N dxx 97 1.026981 4 C s 69 0.996374 3 N px 25 0.958649 1 C dxy 99 0.891790 4 C py Vector 195 Occ=0.000000D+00 E= 5.157085D+00 MO Center= 6.4D-01, 1.1D-01, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.468407 3 N s 170 2.164075 6 N dxy 157 -1.925699 6 N py 155 -1.849831 6 N s 101 -1.745422 4 C s 126 -1.710178 5 O s 14 1.645331 1 C s 39 1.558976 2 O s 98 1.454660 4 C px 93 1.402023 4 C s Vector 196 Occ=0.000000D+00 E= 5.206827D+00 MO Center= -2.8D-01, 2.1D+00, -1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.447153 5 O pz 121 -1.170116 5 O pz 129 -0.852887 5 O pz 184 -0.796573 7 N s 68 -0.777010 3 N s 155 0.507123 6 N s 133 0.494898 5 O pz 171 0.482477 6 N dxz 104 -0.466266 4 C pz 6 0.410780 1 C s Vector 197 Occ=0.000000D+00 E= 5.232709D+00 MO Center= 1.7D-01, 1.3D-01, 2.8D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.798810 7 N s 126 2.020590 5 O s 12 -1.897284 1 C py 170 -1.874349 6 N dxy 68 1.839287 3 N s 185 -1.754209 7 N px 83 -1.693771 3 N dxy 199 -1.562425 7 N dxy 99 -1.524976 4 C py 11 -1.404996 1 C px Vector 198 Occ=0.000000D+00 E= 5.277439D+00 MO Center= 5.9D-01, -9.8D-02, 1.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.392272 7 N s 155 5.114324 6 N s 186 -2.050883 7 N py 12 1.910352 1 C py 39 1.848007 2 O s 11 1.802156 1 C px 199 1.450228 7 N dxy 97 -1.331709 4 C s 185 1.316917 7 N px 159 -1.302292 6 N s Vector 199 Occ=0.000000D+00 E= 5.289230D+00 MO Center= -4.2D-01, -4.8D-02, -5.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.957314 6 N s 155 -3.755085 6 N s 188 -3.571929 7 N s 68 -3.423513 3 N s 101 -3.140635 4 C s 83 -2.714180 3 N dxy 14 2.667804 1 C s 99 -2.082839 4 C py 93 1.950952 4 C s 186 1.869695 7 N py Vector 200 Occ=0.000000D+00 E= 5.323538D+00 MO Center= 6.7D-01, 1.8D-01, 1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.971636 6 N s 184 -2.535636 7 N s 99 1.986753 4 C py 126 -1.459742 5 O s 156 -1.326788 6 N px 186 -1.165493 7 N py 130 -1.085994 5 O s 98 -1.072089 4 C px 170 -1.014481 6 N dxy 164 0.977890 6 N dxy Vector 201 Occ=0.000000D+00 E= 5.396367D+00 MO Center= -3.7D-01, 1.1D+00, -1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.168504 7 N s 10 2.067368 1 C s 14 1.588852 1 C s 159 1.581680 6 N s 101 -1.331250 4 C s 85 1.174719 3 N dyy 6 -1.144106 1 C s 216 -1.119411 9 H s 24 -1.062920 1 C dxx 123 -1.053909 5 O px Vector 202 Occ=0.000000D+00 E= 5.596607D+00 MO Center= 7.9D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.670830 7 N s 155 -3.857907 6 N s 159 3.006752 6 N s 188 -2.713006 7 N s 25 2.675831 1 C dxy 180 -1.951167 7 N s 97 -1.823339 4 C s 101 -1.771012 4 C s 225 1.659588 10 H s 203 -1.495727 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.745391D+00 MO Center= -2.6D-03, 2.8D-01, -8.3D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.707911 7 N s 159 2.680320 6 N s 215 -2.411983 9 H s 72 -2.351253 3 N s 112 2.263115 4 C dxy 225 1.766894 10 H s 65 -1.737549 3 N px 152 -1.697629 6 N px 68 1.540281 3 N s 156 -1.457238 6 N px Vector 204 Occ=0.000000D+00 E= 5.788688D+00 MO Center= -4.3D-01, -1.1D+00, 6.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -1.982602 3 N s 12 1.885756 1 C py 97 1.860806 4 C s 184 -1.852660 7 N s 69 -1.841818 3 N px 112 1.732976 4 C dxy 10 1.662470 1 C s 72 -1.529962 3 N s 36 -1.475388 2 O px 215 -1.293661 9 H s Vector 205 Occ=0.000000D+00 E= 5.798478D+00 MO Center= 3.3D-01, 3.0D-01, 4.1D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.555694 4 C dyy 159 1.427603 6 N s 170 -1.414510 6 N dxy 97 -1.394908 4 C s 156 -1.334023 6 N px 126 -1.303206 5 O s 112 1.209488 4 C dxy 98 -1.193990 4 C px 153 1.195410 6 N py 184 -1.112668 7 N s Vector 206 Occ=0.000000D+00 E= 5.960306D+00 MO Center= -6.7D-02, -5.2D-01, 6.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.703395 6 N s 27 -2.061617 1 C dyy 7 1.685187 1 C px 112 1.543907 4 C dxy 68 1.491763 3 N s 11 1.424851 1 C px 114 -1.372526 4 C dyy 184 -1.365751 7 N s 72 1.349306 3 N s 170 1.351636 6 N dxy Vector 207 Occ=0.000000D+00 E= 5.991002D+00 MO Center= -1.1D-01, 3.1D-01, -3.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.779253 3 N s 215 -3.154532 9 H s 225 2.768252 10 H s 82 2.133332 3 N dxx 155 -2.123261 6 N s 159 1.636622 6 N s 170 -1.633525 6 N dxy 156 -1.588010 6 N px 221 -1.459986 9 H px 184 -1.326931 7 N s Vector 208 Occ=0.000000D+00 E= 6.306148D+00 MO Center= -5.8D-01, -1.4D+00, 7.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.433357 1 C dxy 37 -1.994442 2 O py 8 -1.557301 1 C py 27 1.426307 1 C dyy 54 -1.364585 2 O dxy 93 1.284638 4 C s 7 -1.258681 1 C px 155 -1.234533 6 N s 101 -1.179812 4 C s 33 1.122205 2 O py Vector 209 Occ=0.000000D+00 E= 6.612217D+00 MO Center= -3.1D-01, 1.6D+00, -1.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.460767 4 C dyy 95 2.847118 4 C py 124 2.356486 5 O py 93 2.028701 4 C s 25 -1.825254 1 C dxy 143 -1.681486 5 O dyy 155 -1.666211 6 N s 112 -1.615311 4 C dxy 126 -1.585180 5 O s 128 1.453210 5 O py Vector 210 Occ=0.000000D+00 E= 6.842256D+00 MO Center= -4.4D-01, 1.7D+00, -1.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.683664 5 O dxz 142 -0.875483 5 O dxz 49 0.636129 2 O dxz 113 0.424956 4 C dxz 138 0.406108 5 O dyz 55 -0.375494 2 O dxz 51 -0.351604 2 O dyz 134 -0.259627 5 O dxx 139 0.233675 5 O dzz 144 -0.213531 5 O dyz Vector 211 Occ=0.000000D+00 E= 6.863973D+00 MO Center= -8.2D-01, -1.4D+00, 5.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.595805 2 O dxz 55 -0.965621 2 O dxz 136 -0.742677 5 O dxz 51 -0.528703 2 O dyz 142 0.397013 5 O dxz 52 0.354746 2 O dzz 57 0.331067 2 O dyz 26 0.314099 1 C dxz 48 0.306289 2 O dxy 28 -0.298675 1 C dyz Vector 212 Occ=0.000000D+00 E= 6.910269D+00 MO Center= -3.5D-01, 2.3D+00, -2.1D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.385858 4 C dyy 126 -0.977943 5 O s 134 -0.916441 5 O dxx 112 -0.892330 4 C dxy 95 0.869153 4 C py 139 0.865663 5 O dzz 99 0.671173 4 C py 93 0.658544 4 C s 124 0.644806 5 O py 159 0.646555 6 N s Vector 213 Occ=0.000000D+00 E= 6.934333D+00 MO Center= -9.0D-01, -2.0D+00, 9.4D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.797862 2 O dyz 57 -1.222460 2 O dyz 49 0.726821 2 O dxz 28 -0.621005 1 C dyz 55 -0.485225 2 O dxz 26 -0.457170 1 C dxz 42 -0.337049 2 O pz 215 0.276364 9 H s 84 0.236374 3 N dxz 48 -0.223729 2 O dxy Vector 214 Occ=0.000000D+00 E= 7.088632D+00 MO Center= -3.6D-01, 2.4D+00, -2.1D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.926677 5 O dyz 144 -1.430225 5 O dyz 115 -1.036253 4 C dyz 129 0.529657 5 O pz 136 -0.357774 5 O dxz 135 -0.332561 5 O dxy 171 0.271179 6 N dxz 142 0.267542 5 O dxz 141 0.256261 5 O dxy 225 0.246954 10 H s Vector 215 Occ=0.000000D+00 E= 7.175515D+00 MO Center= -9.0D-01, -2.0D+00, 9.2D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.563478 2 O s 40 1.878888 2 O px 27 -1.650206 1 C dyy 205 -1.625802 8 H s 184 1.419495 7 N s 25 1.068610 1 C dxy 47 -1.049657 2 O dxx 6 -1.027934 1 C s 58 -0.939840 2 O dzz 159 -0.905360 6 N s Vector 216 Occ=0.000000D+00 E= 7.296006D+00 MO Center= -6.8D-01, -3.1D-01, -2.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.257155 5 O s 39 2.963278 2 O s 41 1.550763 2 O py 128 -1.515303 5 O py 159 -1.406485 6 N s 114 -1.375980 4 C dyy 24 -1.296529 1 C dxx 111 -1.280239 4 C dxx 6 -1.130025 1 C s 99 -1.130809 4 C py Vector 217 Occ=0.000000D+00 E= 7.308141D+00 MO Center= -3.5D-01, 2.4D+00, -2.2D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.618957 4 C dxy 135 -1.793799 5 O dxy 141 1.705891 5 O dxy 127 -0.989698 5 O px 184 -0.886732 7 N s 151 0.677930 6 N s 111 -0.661225 4 C dxx 159 0.621360 6 N s 64 -0.582455 3 N s 169 0.569746 6 N dxx Vector 218 Occ=0.000000D+00 E= 7.366559D+00 MO Center= -6.1D-01, 1.8D-01, -6.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.993243 5 O s 39 5.693382 2 O s 99 2.834438 4 C py 12 2.703364 1 C py 114 2.688028 4 C dyy 128 2.554315 5 O py 184 -1.808618 7 N s 24 -1.525965 1 C dxx 93 1.533015 4 C s 6 -1.461394 1 C s Vector 219 Occ=0.000000D+00 E= 7.446405D+00 MO Center= -8.9D-01, -1.8D+00, 7.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.219733 7 N s 159 -2.723852 6 N s 126 2.594359 5 O s 101 2.501498 4 C s 41 -2.346445 2 O py 54 -2.246289 2 O dxy 11 -2.182409 1 C px 14 -2.136790 1 C s 184 2.067157 7 N s 48 1.959110 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.785056D+00 MO Center= -2.7D-01, -7.8D-01, 5.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.184284 1 C s 6 5.560830 1 C s 97 3.534638 4 C s 18 -3.075584 1 C dxx 23 -3.076123 1 C dzz 21 -3.041639 1 C dyy 24 -2.954700 1 C dxx 27 -2.932631 1 C dyy 29 -2.890390 1 C dzz 93 1.784673 4 C s Vector 221 Occ=0.000000D+00 E= 8.874043D+00 MO Center= -1.3D-01, 1.1D+00, -9.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.029929 4 C s 93 5.453066 4 C s 159 -3.587121 6 N s 114 -3.197968 4 C dyy 188 3.098471 7 N s 108 -3.053390 4 C dyy 110 -3.014581 4 C dzz 105 -2.986358 4 C dxx 116 -2.839692 4 C dzz 111 -2.786380 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273290D+01 MO Center= 1.0D+00, -2.0D-01, 1.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.207376 7 N s 155 -6.008253 6 N s 188 -5.033045 7 N s 180 4.893716 7 N s 159 4.496122 6 N s 151 -3.865710 6 N s 14 2.718290 1 C s 197 -2.496054 7 N dzz 192 -2.482912 7 N dxx 101 -2.420830 4 C s Vector 223 Occ=0.000000D+00 E= 1.281285D+01 MO Center= -9.5D-01, 1.6D-01, -1.6D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.566249 3 N s 64 6.403866 3 N s 81 -3.258906 3 N dzz 79 -3.211515 3 N dyy 76 -3.182884 3 N dxx 82 -3.025837 3 N dxx 85 -2.933550 3 N dyy 87 -2.785422 3 N dzz 72 -2.051047 3 N s 60 -1.873723 3 N s Vector 224 Occ=0.000000D+00 E= 1.288165D+01 MO Center= 9.9D-01, 3.6D-02, 1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.225335 6 N s 151 5.180854 6 N s 180 4.610158 7 N s 184 3.912186 7 N s 166 -2.525924 6 N dyy 168 -2.481103 6 N dzz 163 -2.440718 6 N dxx 172 -2.147179 6 N dyy 195 -2.133402 7 N dyy 169 -2.074538 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.767336D+01 MO Center= -8.5D-01, -1.5D+00, 5.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.142789 2 O s 39 6.111475 2 O s 47 -3.100978 2 O dxx 52 -3.107495 2 O dzz 50 -3.091965 2 O dyy 122 2.894234 5 O s 56 -2.628545 2 O dyy 53 -2.597472 2 O dxx 58 -2.607069 2 O dzz 43 -2.559794 2 O s Vector 226 Occ=0.000000D+00 E= 1.777535D+01 MO Center= -4.3D-01, 1.8D+00, -1.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.919716 5 O s 122 6.908359 5 O s 39 -3.313244 2 O s 137 -3.113487 5 O dyy 134 -3.092493 5 O dxx 139 -3.099112 5 O dzz 99 -2.990225 4 C py 140 -2.761454 5 O dxx 145 -2.748898 5 O dzz 155 -2.731345 6 N s Vector 227 Occ=0.000000D+00 E= 3.578597D+01 MO Center= -1.1D-01, 1.2D+00, -9.7D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.435789 4 C s 93 5.108361 4 C s 89 -4.518326 4 C s 159 -4.010253 6 N s 111 -3.358657 4 C dxx 116 -3.357849 4 C dzz 114 -3.261864 4 C dyy 188 3.244185 7 N s 110 -2.846437 4 C dzz 105 -2.754464 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.587507D+01 MO Center= -2.8D-01, -8.9D-01, 6.0D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.792780 1 C s 6 5.274923 1 C s 2 -4.530486 1 C s 97 3.445055 4 C s 29 -3.330695 1 C dzz 27 -3.231582 1 C dyy 24 -3.160111 1 C dxx 23 -2.857193 1 C dzz 18 -2.739215 1 C dxx 21 -2.725443 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.025263D+01 MO Center= 7.2D-01, -3.3D-01, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.896615 7 N s 180 4.243344 7 N s 188 -3.683417 7 N s 176 -3.524241 7 N s 68 3.229212 3 N s 155 3.182030 6 N s 151 2.650403 6 N s 201 -2.190439 7 N dyy 147 -2.128462 6 N s 203 -2.127935 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.118233D+01 MO Center= 7.1D-01, 2.9D-02, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.085966 6 N s 184 -7.014843 7 N s 188 5.267241 7 N s 159 -4.797695 6 N s 68 4.106846 3 N s 147 -3.130303 6 N s 151 3.039122 6 N s 180 -2.816104 7 N s 176 2.709756 7 N s 101 2.603516 4 C s Vector 231 Occ=0.000000D+00 E= 5.132244D+01 MO Center= -3.8D-01, 2.9D-01, -7.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.899336 3 N s 155 -4.646713 6 N s 64 4.101669 3 N s 159 4.066755 6 N s 60 -3.804121 3 N s 72 -2.857833 3 N s 82 -2.852421 3 N dxx 85 -2.686866 3 N dyy 151 -2.623622 6 N s 87 -2.497237 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.706970D+01 MO Center= -5.7D-01, 7.3D-01, -1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.854483 5 O s 122 4.059370 5 O s 39 3.459494 2 O s 118 -3.443464 5 O s 35 3.251322 2 O s 31 -2.645504 2 O s 117 2.155032 5 O s 140 -2.029184 5 O dxx 145 -2.026411 5 O dzz 143 -1.968822 5 O dyy Vector 233 Occ=0.000000D+00 E= 6.742300D+01 MO Center= -7.2D-01, -4.6D-01, -2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.961959 2 O s 126 -5.700415 5 O s 35 4.062718 2 O s 31 -3.472200 2 O s 184 -3.113556 7 N s 122 -2.947701 5 O s 118 2.658571 5 O s 99 2.642629 4 C py 155 2.546502 6 N s 30 2.161406 2 O s center of mass -------------- x = -0.19913068 y = 0.11228306 z = 0.01412767 moments of inertia (a.u.) ------------------ 797.169272030557 -68.144631270639 -27.991645232369 -68.144631270639 247.799369322317 60.299781544895 -27.991645232369 60.299781544895 1025.968720852320 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.037500 5.149096 5.149096 -10.335691 1 0 1 0 -1.330399 -2.780565 -2.780565 4.230731 1 0 0 1 0.124165 -0.396072 -0.396072 0.916309 2 2 0 0 -25.499019 -80.415943 -80.415943 135.332866 2 1 1 0 2.378219 -17.323149 -17.323149 37.024518 2 1 0 1 -0.054414 -7.496684 -7.496684 14.938954 2 0 2 0 -33.002829 -221.962883 -221.962883 410.922937 2 0 1 1 0.131598 15.788681 15.788681 -31.445764 2 0 0 2 -30.164820 -17.599254 -17.599254 5.033689 Line search: step= 1.00 grad=-9.3D-04 hess= 3.9D-04 energy= -392.708790 mode=downhill new step= 1.19 predicted energy= -392.708804 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 15 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.28959173 -0.97899234 0.06911143 2 O 8.0000 -0.91923112 -2.14722494 0.10415228 3 N 7.0000 -0.99552884 0.16547142 -0.16310499 4 C 6.0000 -0.10325670 1.24526535 -0.10489968 5 O 8.0000 -0.35276259 2.41966515 -0.22630444 6 N 7.0000 1.08090993 0.60633556 0.13555805 7 N 7.0000 0.96231031 -0.76942502 0.23965942 8 H 1.0000 -0.28371237 -2.84844140 0.28874892 9 H 1.0000 -1.99214175 0.28108708 -0.21174158 10 H 1.0000 1.99201078 1.02650726 0.13646939 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.9062624191 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -10.3614502942 4.2575269164 0.9568010242 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 15.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 1626.9 Time prior to 1st pass: 1627.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7087372610 -6.96D+02 1.28D-04 4.57D-04 1633.8 d= 0,ls=0.0,diis 2 -392.7088010295 -6.38D-05 2.12D-05 1.49D-05 1640.7 d= 0,ls=0.0,diis 3 -392.7088034597 -2.43D-06 5.86D-06 7.54D-06 1647.6 d= 0,ls=0.0,diis 4 -392.7088040866 -6.27D-07 2.47D-06 5.85D-07 1654.5 Total DFT energy = -392.708804086595 One electron energy = -1134.922314430193 Coulomb energy = 489.135307085865 Exchange-Corr. energy = -49.828059161356 Nuclear repulsion energy = 302.906262419089 Numeric. integr. density = 51.999986073887 Total iterative time = 27.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970484D+01 MO Center= -9.2D-01, -2.1D+00, 1.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553997 2 O s 31 0.464391 2 O s 39 0.025292 2 O s Vector 2 Occ=2.000000D+00 E=-1.960192D+01 MO Center= -3.5D-01, 2.4D+00, -2.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553996 5 O s 118 0.464458 5 O s 126 0.029862 5 O s Vector 3 Occ=2.000000D+00 E=-1.482352D+01 MO Center= 1.1D+00, 6.1D-01, 1.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560329 6 N s 147 0.458885 6 N s 155 0.039612 6 N s Vector 4 Occ=2.000000D+00 E=-1.481853D+01 MO Center= -1.0D+00, 1.7D-01, -1.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560311 3 N s 60 0.458894 3 N s 68 0.037748 3 N s Vector 5 Occ=2.000000D+00 E=-1.479099D+01 MO Center= 9.6D-01, -7.7D-01, 2.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560343 7 N s 176 0.458862 7 N s 184 0.041228 7 N s 188 -0.029181 7 N s Vector 6 Occ=2.000000D+00 E=-1.069496D+01 MO Center= -2.9D-01, -9.8D-01, 6.9D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566482 1 C s 2 0.453266 1 C s 10 0.069379 1 C s 6 0.027987 1 C s Vector 7 Occ=2.000000D+00 E=-1.069002D+01 MO Center= -1.0D-01, 1.2D+00, -1.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566505 4 C s 89 0.453302 4 C s 97 0.068679 4 C s 93 0.026693 4 C s Vector 8 Occ=2.000000D+00 E=-1.261483D+00 MO Center= -4.7D-01, -1.4D+00, 9.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.408375 2 O s 39 0.251836 2 O s 6 0.212127 1 C s 64 0.150522 3 N s 180 0.141402 7 N s 31 -0.139394 2 O s 151 0.125712 6 N s 10 0.097821 1 C s 30 -0.089734 2 O s 93 0.089243 4 C s Vector 9 Occ=2.000000D+00 E=-1.209890D+00 MO Center= -1.1D-01, 1.5D-01, 2.5D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.270219 2 O s 151 -0.233425 6 N s 122 -0.221017 5 O s 93 -0.209653 4 C s 39 0.196745 2 O s 126 -0.168914 5 O s 64 -0.166510 3 N s 180 -0.135158 7 N s 97 -0.094819 4 C s 31 -0.092327 2 O s Vector 10 Occ=2.000000D+00 E=-1.147412D+00 MO Center= -3.7D-02, 1.2D+00, -8.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.398374 5 O s 126 0.266566 5 O s 180 -0.198459 7 N s 151 -0.162346 6 N s 118 -0.137262 5 O s 35 0.121647 2 O s 93 0.117383 4 C s 95 0.113156 4 C py 91 0.096042 4 C py 124 -0.089862 5 O py Vector 11 Occ=2.000000D+00 E=-1.046790D+00 MO Center= -3.3D-01, 1.3D-01, -3.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.419393 3 N s 151 -0.234624 6 N s 68 0.184371 3 N s 180 -0.171450 7 N s 60 -0.144225 3 N s 155 -0.122186 6 N s 184 -0.095539 7 N s 59 -0.092913 3 N s 147 0.082590 6 N s 6 0.076019 1 C s Vector 12 Occ=2.000000D+00 E=-9.400503D-01 MO Center= 5.3D-01, -5.0D-04, 9.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.301773 6 N s 180 -0.296637 7 N s 6 -0.218020 1 C s 122 -0.139708 5 O s 155 0.137933 6 N s 93 0.135692 4 C s 184 -0.118367 7 N s 35 0.112096 2 O s 147 -0.101225 6 N s 176 0.100108 7 N s Vector 13 Occ=2.000000D+00 E=-7.762193D-01 MO Center= -2.3D-01, -5.1D-01, 3.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.200298 4 C s 37 0.192003 2 O py 66 -0.155315 3 N py 6 0.149967 1 C s 7 -0.133984 1 C px 152 0.132270 6 N px 33 0.129403 2 O py 41 0.124169 2 O py 151 0.114270 6 N s 225 0.111985 10 H s Vector 14 Occ=2.000000D+00 E=-7.570181D-01 MO Center= -2.4D-01, -8.1D-02, 5.2D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.225931 1 C s 93 0.167721 4 C s 180 -0.165276 7 N s 65 0.160349 3 N px 215 -0.147296 9 H s 64 -0.139853 3 N s 152 -0.140092 6 N px 37 0.131180 2 O py 68 -0.116344 3 N s 153 0.113546 6 N py Vector 15 Occ=2.000000D+00 E=-6.639619D-01 MO Center= -3.3D-01, -4.4D-01, 2.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.202391 1 C py 66 -0.165774 3 N py 93 -0.153635 4 C s 182 0.141762 7 N py 37 -0.136045 2 O py 153 -0.133789 6 N py 4 0.131462 1 C py 65 0.127437 3 N px 126 0.124089 5 O s 122 0.119094 5 O s Vector 16 Occ=2.000000D+00 E=-6.355878D-01 MO Center= -4.6D-02, -5.9D-01, 7.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.204814 2 O py 153 -0.171710 6 N py 66 0.140263 3 N py 33 0.137775 2 O py 41 0.134449 2 O py 205 -0.129692 8 H s 8 -0.116013 1 C py 149 -0.112675 6 N py 182 0.112909 7 N py 94 -0.111526 4 C px Vector 17 Occ=2.000000D+00 E=-6.025215D-01 MO Center= -3.7D-02, 2.1D-01, -1.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.179924 6 N px 65 0.168387 3 N px 225 0.132945 10 H s 9 -0.131184 1 C pz 215 -0.129157 9 H s 96 -0.124301 4 C pz 94 -0.123018 4 C px 148 0.121052 6 N px 61 0.112520 3 N px 67 -0.108193 3 N pz Vector 18 Occ=2.000000D+00 E=-5.890373D-01 MO Center= -7.7D-02, 7.8D-02, 7.0D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.156580 6 N px 94 -0.149780 4 C px 65 0.145049 3 N px 9 0.136947 1 C pz 67 0.133677 3 N pz 38 0.129656 2 O pz 154 0.115139 6 N pz 42 0.111010 2 O pz 225 0.107989 10 H s 71 0.106229 3 N pz Vector 19 Occ=2.000000D+00 E=-5.332244D-01 MO Center= -5.1D-01, 7.9D-01, -1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.266281 5 O s 124 0.253899 5 O py 36 0.221423 2 O px 122 0.208462 5 O s 120 0.179768 5 O py 95 -0.175456 4 C py 40 0.172288 2 O px 128 0.161997 5 O py 32 0.150954 2 O px 93 -0.148868 4 C s Vector 20 Occ=2.000000D+00 E=-5.127396D-01 MO Center= -4.2D-01, -4.6D-01, 3.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.262813 2 O pz 42 0.232418 2 O pz 34 0.175285 2 O pz 96 -0.164726 4 C pz 125 -0.149659 5 O pz 36 -0.141208 2 O px 154 -0.133628 6 N pz 129 -0.125733 5 O pz 9 0.117506 1 C pz 40 -0.115704 2 O px Vector 21 Occ=2.000000D+00 E=-5.098638D-01 MO Center= -4.4D-01, -3.1D-01, -1.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.236323 2 O px 39 -0.192219 2 O s 40 0.183366 2 O px 124 -0.176613 5 O py 32 0.161276 2 O px 126 -0.143372 5 O s 38 0.141855 2 O pz 120 -0.125502 5 O py 7 -0.123843 1 C px 122 -0.122816 5 O s Vector 22 Occ=2.000000D+00 E=-4.299629D-01 MO Center= 2.3D-01, 3.9D-01, 5.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 183 -0.226194 7 N pz 125 0.214410 5 O pz 187 -0.186381 7 N pz 129 0.181619 5 O pz 154 -0.181272 6 N pz 158 -0.152962 6 N pz 38 0.149621 2 O pz 179 -0.146861 7 N pz 121 0.143565 5 O pz 42 0.137950 2 O pz Vector 23 Occ=2.000000D+00 E=-4.246360D-01 MO Center= 7.4D-01, -2.6D-01, 1.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.254361 7 N px 180 0.245036 7 N s 185 0.215789 7 N px 184 0.208928 7 N s 177 0.178284 7 N px 182 -0.170964 7 N py 186 -0.148660 7 N py 6 -0.137156 1 C s 151 -0.126996 6 N s 123 0.123668 5 O px Vector 24 Occ=2.000000D+00 E=-3.934156D-01 MO Center= -5.1D-01, 1.0D-01, -8.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.324176 3 N pz 71 0.299733 3 N pz 63 0.208486 3 N pz 154 -0.173358 6 N pz 38 -0.170625 2 O pz 42 -0.160432 2 O pz 158 -0.159893 6 N pz 125 -0.132148 5 O pz 129 -0.115170 5 O pz 34 -0.114087 2 O pz Vector 25 Occ=2.000000D+00 E=-3.565111D-01 MO Center= -1.2D-01, 1.6D+00, -1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.361021 5 O px 127 0.328490 5 O px 119 0.245084 5 O px 159 -0.144082 6 N s 184 -0.144081 7 N s 112 0.141462 4 C dxy 66 0.128493 3 N py 182 0.107594 7 N py 153 -0.093542 6 N py 152 0.089859 6 N px Vector 26 Occ=2.000000D+00 E=-2.904203D-01 MO Center= 3.0D-01, 2.9D-01, 5.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.245084 6 N pz 154 0.236235 6 N pz 183 -0.227314 7 N pz 187 -0.223862 7 N pz 125 -0.214616 5 O pz 129 -0.199098 5 O pz 9 -0.164111 1 C pz 13 -0.156110 1 C pz 150 0.154285 6 N pz 179 -0.149741 7 N pz Vector 27 Occ=0.000000D+00 E=-1.188500D-02 MO Center= -6.4D-01, -2.4D+00, 2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.840141 4 C s 207 -1.739453 8 H s 188 1.557589 7 N s 16 -1.485588 1 C py 14 -1.427570 1 C s 72 1.211959 3 N s 217 -0.915899 9 H s 103 -0.606221 4 C py 227 -0.438328 10 H s 73 -0.397526 3 N px Vector 28 Occ=0.000000D+00 E= 6.461810D-03 MO Center= 3.5D-01, -2.8D-01, 8.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.524579 8 H s 227 -1.523317 10 H s 217 -1.306449 9 H s 188 1.033219 7 N s 16 0.993613 1 C py 160 0.725890 6 N px 226 -0.531356 10 H s 161 0.526546 6 N py 73 -0.472288 3 N px 130 0.445529 5 O s Vector 29 Occ=0.000000D+00 E= 1.184291D-02 MO Center= 8.3D-02, 4.3D-01, -1.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.192092 9 H s 227 -2.124262 10 H s 188 1.847954 7 N s 14 -1.572743 1 C s 101 1.537785 4 C s 160 1.486035 6 N px 73 1.459706 3 N px 159 -1.412706 6 N s 16 -0.940788 1 C py 102 0.719833 4 C px Vector 30 Occ=0.000000D+00 E= 4.116648D-02 MO Center= -2.6D-01, -4.2D-01, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.601105 1 C pz 73 1.112337 3 N px 104 0.949712 4 C pz 101 -0.755635 4 C s 160 0.750219 6 N px 72 0.653752 3 N s 216 0.656011 9 H s 75 -0.641320 3 N pz 16 0.505409 1 C py 10 -0.467249 1 C s Vector 31 Occ=0.000000D+00 E= 5.179775D-02 MO Center= -1.1D-01, -6.7D-02, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.409368 1 C s 101 5.026109 4 C s 72 -3.368247 3 N s 188 -3.274954 7 N s 10 1.853342 1 C s 97 1.857368 4 C s 217 -1.624513 9 H s 227 -1.596730 10 H s 159 -1.501143 6 N s 130 -1.367675 5 O s Vector 32 Occ=0.000000D+00 E= 6.000798D-02 MO Center= -1.1D+00, 9.1D-01, -1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -3.652683 4 C py 101 3.393786 4 C s 16 -2.946756 1 C py 159 -2.553069 6 N s 72 -2.330263 3 N s 15 -2.264307 1 C px 130 2.197661 5 O s 43 -2.065556 2 O s 207 -1.897970 8 H s 10 1.433836 1 C s Vector 33 Occ=0.000000D+00 E= 6.204174D-02 MO Center= 3.5D-01, -3.9D-01, 1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.843775 7 N s 15 -4.312122 1 C px 159 -2.827755 6 N s 72 -2.372227 3 N s 16 2.092143 1 C py 101 1.926485 4 C s 102 1.702546 4 C px 217 -1.680476 9 H s 130 -1.490209 5 O s 97 1.296541 4 C s Vector 34 Occ=0.000000D+00 E= 7.099221D-02 MO Center= 2.2D-01, -3.9D-01, 4.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.672082 1 C pz 14 -0.618210 1 C s 191 -0.540657 7 N pz 104 0.422573 4 C pz 187 -0.372714 7 N pz 72 0.353560 3 N s 9 0.325124 1 C pz 162 0.315825 6 N pz 16 -0.277338 1 C py 100 -0.267022 4 C pz Vector 35 Occ=0.000000D+00 E= 8.364689D-02 MO Center= -3.5D-01, 3.4D-01, -7.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.994305 1 C pz 104 -1.705236 4 C pz 159 0.878522 6 N s 160 -0.834143 6 N px 191 -0.750385 7 N pz 101 -0.692133 4 C s 73 -0.567533 3 N px 188 -0.502083 7 N s 100 0.469713 4 C pz 226 0.445732 10 H s Vector 36 Occ=0.000000D+00 E= 9.120667D-02 MO Center= -2.7D-01, 9.3D-01, -1.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.863022 4 C pz 17 -0.939377 1 C pz 162 -0.788841 6 N pz 159 0.730192 6 N s 16 -0.675463 1 C py 133 -0.662753 5 O pz 72 0.634299 3 N s 103 0.604852 4 C py 100 0.547842 4 C pz 188 -0.535845 7 N s Vector 37 Occ=0.000000D+00 E= 9.642490D-02 MO Center= -5.7D-03, -7.9D-01, 1.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.758923 7 N s 72 6.725225 3 N s 14 5.042010 1 C s 16 -4.524931 1 C py 159 4.287979 6 N s 101 -3.741510 4 C s 207 -3.698096 8 H s 103 3.390791 4 C py 43 -3.111565 2 O s 102 2.955566 4 C px Vector 38 Occ=0.000000D+00 E= 1.091139D-01 MO Center= -1.6D-01, 9.8D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.712894 6 N s 14 8.581186 1 C s 101 -7.902856 4 C s 102 -6.504046 4 C px 72 -3.549463 3 N s 103 3.175907 4 C py 217 -3.132926 9 H s 227 3.087764 10 H s 188 -2.852852 7 N s 15 -2.385841 1 C px Vector 39 Occ=0.000000D+00 E= 1.174397D-01 MO Center= 1.1D-01, -1.0D+00, 1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.124319 4 C s 14 -17.268233 1 C s 188 12.177481 7 N s 16 -10.681706 1 C py 159 -8.833695 6 N s 103 -7.792514 4 C py 207 -3.259258 8 H s 190 2.799724 7 N py 74 -2.737137 3 N py 161 2.717643 6 N py Vector 40 Occ=0.000000D+00 E= 1.365114D-01 MO Center= 5.3D-02, 1.4D-01, -2.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.229082 1 C s 16 1.555739 1 C py 159 1.528464 6 N s 72 -1.502089 3 N s 75 -1.392009 3 N pz 97 1.316707 4 C s 10 1.292946 1 C s 73 -1.063908 3 N px 217 -1.044910 9 H s 188 -0.985319 7 N s Vector 41 Occ=0.000000D+00 E= 1.402938D-01 MO Center= -2.5D+00, 2.7D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.330373 1 C s 159 9.007243 6 N s 101 -7.372534 4 C s 16 6.883015 1 C py 73 -5.929764 3 N px 188 -5.440386 7 N s 217 -4.780097 9 H s 72 -4.134202 3 N s 103 3.381456 4 C py 10 2.846277 1 C s Vector 42 Occ=0.000000D+00 E= 1.446590D-01 MO Center= 1.0D+00, 4.1D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -8.117277 7 N s 159 7.667090 6 N s 14 -6.235305 1 C s 161 -5.397473 6 N py 190 -4.126256 7 N py 160 -3.665478 6 N px 101 3.624496 4 C s 72 -2.757402 3 N s 227 2.444309 10 H s 74 -1.819788 3 N py Vector 43 Occ=0.000000D+00 E= 1.535920D-01 MO Center= 1.7D+00, 5.3D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.298005 7 N s 159 -6.864949 6 N s 160 -4.347625 6 N px 190 4.150863 7 N py 227 3.456235 10 H s 73 -3.186594 3 N px 101 -3.179201 4 C s 161 2.660838 6 N py 97 -1.934413 4 C s 216 -1.674781 9 H s Vector 44 Occ=0.000000D+00 E= 1.731431D-01 MO Center= -3.5D-01, -1.2D+00, -3.1D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.747305 4 C s 16 -12.100873 1 C py 14 -9.586226 1 C s 159 -6.723625 6 N s 10 5.285366 1 C s 103 -5.175966 4 C py 188 4.818502 7 N s 207 -3.978911 8 H s 190 3.625303 7 N py 160 -2.500205 6 N px Vector 45 Occ=0.000000D+00 E= 1.861397D-01 MO Center= 3.6D-01, -5.4D-01, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.792882 4 C s 97 -3.213054 4 C s 15 -2.575016 1 C px 188 -2.396234 7 N s 103 -2.361225 4 C py 189 2.272857 7 N px 190 -2.012772 7 N py 72 -1.964721 3 N s 160 -1.945937 6 N px 16 -1.927928 1 C py Vector 46 Occ=0.000000D+00 E= 2.001279D-01 MO Center= 1.4D-02, 3.9D-01, -4.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.916017 4 C s 14 -3.551243 1 C s 159 -2.436836 6 N s 16 -2.293288 1 C py 75 2.144870 3 N pz 162 2.145713 6 N pz 104 -1.804628 4 C pz 103 -1.515266 4 C py 10 -1.342622 1 C s 188 1.046468 7 N s Vector 47 Occ=0.000000D+00 E= 2.007146D-01 MO Center= -9.8D-02, -1.4D-01, 5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 18.124559 4 C s 16 -7.203232 1 C py 159 -7.129573 6 N s 72 -7.044652 3 N s 14 -6.553018 1 C s 97 5.069422 4 C s 103 -4.840769 4 C py 188 2.650448 7 N s 73 -2.194802 3 N px 74 -2.131126 3 N py Vector 48 Occ=0.000000D+00 E= 2.077444D-01 MO Center= 6.8D-01, -7.7D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.821392 7 N pz 162 -2.250938 6 N pz 159 1.350606 6 N s 14 -1.243532 1 C s 72 1.070371 3 N s 17 -1.014450 1 C pz 75 0.795090 3 N pz 16 -0.697450 1 C py 10 -0.678599 1 C s 46 -0.671460 2 O pz Vector 49 Occ=0.000000D+00 E= 2.169955D-01 MO Center= 1.1D-01, -9.8D-01, -3.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.526346 1 C s 72 -9.303877 3 N s 16 5.493653 1 C py 188 -4.195043 7 N s 10 4.016059 1 C s 97 3.931891 4 C s 159 -3.196794 6 N s 206 2.952923 8 H s 101 -2.227768 4 C s 43 -2.040994 2 O s Vector 50 Occ=0.000000D+00 E= 2.301462D-01 MO Center= -5.0D-01, 4.0D-02, -4.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.868068 1 C s 74 5.315447 3 N py 16 5.285108 1 C py 15 -3.868667 1 C px 102 3.447305 4 C px 101 -3.331972 4 C s 190 -3.156851 7 N py 160 2.818966 6 N px 161 -2.354826 6 N py 159 -2.270142 6 N s Vector 51 Occ=0.000000D+00 E= 2.420353D-01 MO Center= -1.7D-01, -4.6D-01, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.106368 6 N s 101 -10.374959 4 C s 72 -7.885328 3 N s 14 7.844052 1 C s 16 6.607855 1 C py 190 -6.198867 7 N py 188 -5.078660 7 N s 74 3.669019 3 N py 43 -3.549254 2 O s 226 -3.532527 10 H s Vector 52 Occ=0.000000D+00 E= 2.481220D-01 MO Center= -5.6D-02, -9.5D-01, -8.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.211345 1 C s 16 7.230622 1 C py 101 -6.616615 4 C s 188 6.401943 7 N s 161 6.307473 6 N py 159 -5.663000 6 N s 10 5.288915 1 C s 72 -4.670756 3 N s 15 2.884695 1 C px 73 -2.709935 3 N px Vector 53 Occ=0.000000D+00 E= 2.511542D-01 MO Center= -6.5D-01, -1.1D+00, 4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.989474 1 C s 101 -5.697710 4 C s 159 4.988776 6 N s 16 4.706067 1 C py 72 -3.843378 3 N s 10 2.141598 1 C s 190 -2.107362 7 N py 17 2.092505 1 C pz 46 -1.998370 2 O pz 74 1.575243 3 N py Vector 54 Occ=0.000000D+00 E= 2.711171D-01 MO Center= -8.2D-02, 3.1D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.473626 1 C s 159 6.715872 6 N s 188 -6.182962 7 N s 73 -4.683180 3 N px 216 -4.270414 9 H s 74 4.124082 3 N py 10 3.956222 1 C s 226 -3.725516 10 H s 101 -3.406848 4 C s 160 2.338019 6 N px Vector 55 Occ=0.000000D+00 E= 2.827256D-01 MO Center= 1.1D-01, 2.2D-01, -5.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.974473 7 N s 14 -9.845390 1 C s 101 8.597559 4 C s 226 -4.774022 10 H s 43 4.342555 2 O s 160 4.293637 6 N px 161 4.246613 6 N py 159 -4.163550 6 N s 74 -4.057590 3 N py 73 -3.429918 3 N px Vector 56 Occ=0.000000D+00 E= 2.934625D-01 MO Center= -1.7D-01, 4.3D-02, -1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.823467 3 N s 188 -11.716456 7 N s 161 -8.263246 6 N py 159 7.958385 6 N s 216 -6.868233 9 H s 73 -6.253030 3 N px 101 5.176560 4 C s 14 -4.891461 1 C s 102 4.447973 4 C px 190 -4.457884 7 N py Vector 57 Occ=0.000000D+00 E= 3.047628D-01 MO Center= -5.7D-01, -4.3D-01, 1.6D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.374671 6 N s 188 -5.261684 7 N s 72 4.956585 3 N s 101 -4.466140 4 C s 160 -3.740040 6 N px 16 -2.590111 1 C py 45 -2.594601 2 O py 189 2.397564 7 N px 206 -2.273618 8 H s 130 -2.256329 5 O s Vector 58 Occ=0.000000D+00 E= 3.175617D-01 MO Center= 2.1D-01, 4.8D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.412941 7 N s 159 -14.467441 6 N s 190 8.255962 7 N py 101 -6.352496 4 C s 14 5.054671 1 C s 160 -3.939949 6 N px 206 3.654840 8 H s 161 3.597402 6 N py 103 3.487500 4 C py 73 -3.194043 3 N px Vector 59 Occ=0.000000D+00 E= 3.209402D-01 MO Center= -2.9D-01, 1.6D+00, -7.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.349204 7 N s 159 -6.377282 6 N s 190 3.151358 7 N py 104 -3.062067 4 C pz 133 2.462395 5 O pz 160 -2.063614 6 N px 17 2.042025 1 C pz 73 -1.967952 3 N px 72 -1.785168 3 N s 226 1.674769 10 H s Vector 60 Occ=0.000000D+00 E= 3.286913D-01 MO Center= -2.1D-01, 2.8D-01, -3.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -13.360011 4 C s 14 13.119559 1 C s 72 10.580135 3 N s 188 -8.997665 7 N s 73 8.134479 3 N px 103 6.166118 4 C py 160 5.757415 6 N px 97 -4.751842 4 C s 43 -4.340304 2 O s 206 4.315463 8 H s Vector 61 Occ=0.000000D+00 E= 3.379318D-01 MO Center= -9.8D-02, 1.6D+00, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 24.394811 6 N s 188 -19.504348 7 N s 190 -7.003594 7 N py 161 -6.839051 6 N py 14 6.362808 1 C s 101 -6.257619 4 C s 102 -4.372368 4 C px 103 3.679956 4 C py 160 3.626056 6 N px 226 -3.264725 10 H s Vector 62 Occ=0.000000D+00 E= 3.464160D-01 MO Center= 2.2D-01, 1.4D+00, -9.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 32.006660 6 N s 188 -26.938009 7 N s 14 18.461192 1 C s 101 -18.400650 4 C s 103 9.206213 4 C py 16 8.154242 1 C py 190 -7.463529 7 N py 161 -7.244110 6 N py 160 -6.705859 6 N px 97 -5.409448 4 C s Vector 63 Occ=0.000000D+00 E= 3.632292D-01 MO Center= 1.1D-01, 3.8D-01, -3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 29.466872 6 N s 188 -24.717398 7 N s 101 -21.156510 4 C s 14 18.627525 1 C s 16 15.575104 1 C py 72 -10.885004 3 N s 190 -10.867899 7 N py 161 -8.943939 6 N py 103 8.069175 4 C py 130 6.867474 5 O s Vector 64 Occ=0.000000D+00 E= 3.766578D-01 MO Center= -4.0D-01, -1.1D+00, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.641344 2 O s 188 -12.571364 7 N s 101 -8.443822 4 C s 159 6.438446 6 N s 97 -5.667021 4 C s 16 5.354784 1 C py 160 -5.150983 6 N px 74 4.177626 3 N py 189 3.150776 7 N px 161 -3.003259 6 N py Vector 65 Occ=0.000000D+00 E= 3.844907D-01 MO Center= -7.6D-02, -4.2D-01, 7.8D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.759621 4 C s 16 -9.558255 1 C py 159 -9.019567 6 N s 188 8.467473 7 N s 14 -6.995293 1 C s 190 6.258648 7 N py 160 -6.044931 6 N px 103 -5.554558 4 C py 43 -5.344383 2 O s 10 5.272166 1 C s Vector 66 Occ=0.000000D+00 E= 4.044300D-01 MO Center= -6.3D-01, 1.2D+00, -2.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.955013 5 O s 188 -9.730968 7 N s 74 -6.594761 3 N py 161 -5.033669 6 N py 159 4.455270 6 N s 97 -4.399098 4 C s 132 -4.177911 5 O py 45 -3.013646 2 O py 190 -2.872417 7 N py 43 -2.749857 2 O s Vector 67 Occ=0.000000D+00 E= 4.756170D-01 MO Center= -5.1D-01, -4.9D-02, -1.6D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.994374 6 N s 101 -7.231145 4 C s 216 -5.981738 9 H s 16 4.860449 1 C py 73 -4.368875 3 N px 188 -3.986461 7 N s 130 3.731449 5 O s 14 3.533170 1 C s 43 3.252832 2 O s 226 -3.258134 10 H s Vector 68 Occ=0.000000D+00 E= 5.054451D-01 MO Center= 7.4D-02, 4.8D-01, -3.9D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.243288 6 N s 188 -13.537826 7 N s 97 -12.001967 4 C s 101 -10.391858 4 C s 14 8.047351 1 C s 10 7.739344 1 C s 190 -5.751843 7 N py 130 4.870278 5 O s 226 -4.157555 10 H s 161 -4.034428 6 N py Vector 69 Occ=0.000000D+00 E= 5.207047D-01 MO Center= -2.2D-01, -6.9D-01, 7.0D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.903749 6 N s 10 4.730386 1 C s 97 -4.705491 4 C s 206 -3.587356 8 H s 188 -3.498100 7 N s 16 -3.294951 1 C py 101 2.958065 4 C s 14 -2.878150 1 C s 130 2.329090 5 O s 190 -2.091404 7 N py Vector 70 Occ=0.000000D+00 E= 5.497683D-01 MO Center= -1.4D-01, -3.0D-01, 2.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.406834 1 C s 188 -5.859058 7 N s 43 -2.705007 2 O s 159 2.625065 6 N s 72 2.523483 3 N s 160 2.366918 6 N px 14 2.221270 1 C s 6 -1.810361 1 C s 190 -1.554901 7 N py 13 1.525240 1 C pz Vector 71 Occ=0.000000D+00 E= 5.605432D-01 MO Center= -2.8D-02, -4.8D-01, -1.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 19.434351 1 C s 97 13.799915 4 C s 72 -7.229182 3 N s 14 6.252061 1 C s 101 6.083648 4 C s 6 -5.044483 1 C s 73 -4.730502 3 N px 184 -4.433596 7 N s 43 -3.808502 2 O s 11 3.729046 1 C px Vector 72 Occ=0.000000D+00 E= 5.802353D-01 MO Center= -2.9D-01, -1.3D+00, 2.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -11.483136 3 N s 10 10.440630 1 C s 14 8.805618 1 C s 68 -5.581831 3 N s 206 5.473188 8 H s 16 5.428202 1 C py 74 4.640992 3 N py 12 4.229542 1 C py 216 3.641845 9 H s 6 -2.939322 1 C s Vector 73 Occ=0.000000D+00 E= 6.003687D-01 MO Center= -2.0D-01, 1.3D-01, -2.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -4.173992 7 N s 10 3.847976 1 C s 97 -3.027921 4 C s 159 3.028439 6 N s 72 -2.865228 3 N s 14 2.652447 1 C s 68 -2.132016 3 N s 190 -1.750217 7 N py 100 1.680550 4 C pz 101 -1.588638 4 C s Vector 74 Occ=0.000000D+00 E= 6.078931D-01 MO Center= 5.0D-01, -9.2D-02, 1.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.895499 3 N s 188 7.979040 7 N s 68 6.923996 3 N s 14 -6.383125 1 C s 16 -5.847999 1 C py 99 5.623221 4 C py 130 -4.933266 5 O s 190 4.850117 7 N py 101 4.378663 4 C s 226 -4.267566 10 H s Vector 75 Occ=0.000000D+00 E= 6.279302D-01 MO Center= -1.5D-01, -5.8D-01, 2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.983749 4 C s 10 -4.593479 1 C s 188 4.175988 7 N s 159 -3.772572 6 N s 160 2.879078 6 N px 43 2.003917 2 O s 226 -1.754999 10 H s 155 -1.718893 6 N s 99 -1.676534 4 C py 93 -1.533908 4 C s Vector 76 Occ=0.000000D+00 E= 6.318053D-01 MO Center= -7.8D-02, -4.0D-01, 5.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.624251 4 C s 159 -9.524174 6 N s 188 8.659693 7 N s 10 -7.441286 1 C s 43 5.357861 2 O s 99 -5.232900 4 C py 160 4.572389 6 N px 155 -4.389080 6 N s 68 -4.211353 3 N s 93 -4.103726 4 C s Vector 77 Occ=0.000000D+00 E= 6.568468D-01 MO Center= -2.7D-01, 6.3D-01, -1.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.377519 6 N s 216 7.245712 9 H s 72 -6.333706 3 N s 73 5.549266 3 N px 226 -5.433825 10 H s 102 -5.056511 4 C px 10 -4.144203 1 C s 161 3.793420 6 N py 101 -3.755931 4 C s 98 -3.551742 4 C px Vector 78 Occ=0.000000D+00 E= 6.649672D-01 MO Center= 7.2D-02, -1.7D-01, 1.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.940493 4 C s 11 -6.273258 1 C px 184 5.273413 7 N s 72 -4.951633 3 N s 188 3.568389 7 N s 43 -3.304113 2 O s 93 -3.142837 4 C s 39 -2.824718 2 O s 68 2.763143 3 N s 98 2.752708 4 C px Vector 79 Occ=0.000000D+00 E= 6.948791D-01 MO Center= -1.4D-01, -4.0D-01, 1.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.355998 3 N s 159 -3.028052 6 N s 98 1.946733 4 C px 102 1.848755 4 C px 226 1.500376 10 H s 161 -1.328450 6 N py 216 -1.265861 9 H s 100 -1.149236 4 C pz 74 1.088935 3 N py 162 0.893152 6 N pz Vector 80 Occ=0.000000D+00 E= 7.210592D-01 MO Center= -5.6D-01, 3.9D-01, -4.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.790684 3 N s 101 -6.330680 4 C s 155 -5.263445 6 N s 12 -4.668343 1 C py 73 4.167608 3 N px 159 -3.562124 6 N s 10 -3.462796 1 C s 98 3.339549 4 C px 69 3.270255 3 N px 97 -3.165130 4 C s Vector 81 Occ=0.000000D+00 E= 7.244884D-01 MO Center= 1.5D-01, 2.9D-01, 3.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.184988 1 C s 101 -2.688337 4 C s 12 -1.566475 1 C py 160 -1.554773 6 N px 72 -1.463854 3 N s 216 1.423767 9 H s 189 1.396343 7 N px 99 -1.362969 4 C py 190 1.337254 7 N py 70 -1.315682 3 N py Vector 82 Occ=0.000000D+00 E= 7.314061D-01 MO Center= -3.8D-02, -9.0D-02, -1.1D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.809535 1 C s 101 -9.146907 4 C s 99 -7.732713 4 C py 72 -6.507161 3 N s 130 5.796299 5 O s 184 5.231101 7 N s 16 4.762414 1 C py 126 3.386972 5 O s 68 -2.643597 3 N s 161 2.426066 6 N py Vector 83 Occ=0.000000D+00 E= 7.346048D-01 MO Center= -2.2D-01, 1.1D+00, -2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.283251 4 C s 101 5.821649 4 C s 130 -5.771104 5 O s 98 -5.311166 4 C px 10 5.094130 1 C s 160 -4.079338 6 N px 72 -3.714707 3 N s 99 3.442262 4 C py 226 3.293273 10 H s 132 3.018454 5 O py Vector 84 Occ=0.000000D+00 E= 7.708020D-01 MO Center= 2.6D-01, 4.4D-01, 1.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.833786 6 N s 155 -5.486520 6 N s 101 -4.819017 4 C s 160 -3.029069 6 N px 188 3.038442 7 N s 68 -2.715724 3 N s 11 -2.461811 1 C px 72 -2.205511 3 N s 151 1.935703 6 N s 73 -1.800753 3 N px Vector 85 Occ=0.000000D+00 E= 7.746688D-01 MO Center= 3.6D-01, 2.7D-01, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.476221 6 N s 155 -5.036136 6 N s 101 -4.216326 4 C s 72 -3.267632 3 N s 68 -3.117372 3 N s 73 -2.644833 3 N px 160 -2.594758 6 N px 11 -2.402668 1 C px 98 -1.822009 4 C px 151 1.772165 6 N s Vector 86 Occ=0.000000D+00 E= 8.205931D-01 MO Center= 5.6D-01, 5.0D-02, 5.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.389949 4 C s 188 8.666312 7 N s 159 -6.996836 6 N s 10 6.216877 1 C s 43 -5.134901 2 O s 68 -4.648711 3 N s 161 4.102388 6 N py 226 -3.653476 10 H s 160 3.555776 6 N px 156 3.351608 6 N px Vector 87 Occ=0.000000D+00 E= 8.289007D-01 MO Center= -2.0D-01, 1.2D-01, 3.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.194653 3 N s 72 -8.040594 3 N s 97 -7.361515 4 C s 159 6.018966 6 N s 160 -5.778864 6 N px 184 -5.317742 7 N s 226 4.398528 10 H s 101 -4.041446 4 C s 155 -4.025049 6 N s 73 -3.614540 3 N px Vector 88 Occ=0.000000D+00 E= 8.374661D-01 MO Center= 1.5D-01, 2.0D-02, -1.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.213362 1 C s 72 -6.748704 3 N s 184 -6.004705 7 N s 73 -5.107762 3 N px 155 -4.323590 6 N s 68 3.808559 3 N s 14 3.704399 1 C s 216 -3.411771 9 H s 97 3.352859 4 C s 160 -3.314249 6 N px Vector 89 Occ=0.000000D+00 E= 8.434107D-01 MO Center= 7.4D-01, -5.8D-01, 1.2D-04, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -20.399884 7 N s 159 18.572512 6 N s 14 9.024036 1 C s 101 -8.219488 4 C s 10 8.158293 1 C s 68 -4.286734 3 N s 99 3.885191 4 C py 160 -3.620987 6 N px 184 3.572439 7 N s 161 -3.289588 6 N py Vector 90 Occ=0.000000D+00 E= 8.569271D-01 MO Center= 5.6D-01, -7.0D-02, 2.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.094715 6 N s 188 -4.041206 7 N s 101 -2.542466 4 C s 155 -2.478140 6 N s 160 -2.147646 6 N px 14 1.854308 1 C s 72 -1.671205 3 N s 43 1.500432 2 O s 10 1.429353 1 C s 97 -1.335581 4 C s Vector 91 Occ=0.000000D+00 E= 8.619559D-01 MO Center= -5.6D-01, -6.7D-01, 8.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.861937 7 N s 159 -9.902462 6 N s 68 -9.395019 3 N s 101 8.993939 4 C s 14 -8.175232 1 C s 184 -6.419647 7 N s 10 5.743334 1 C s 16 -4.588905 1 C py 12 4.489192 1 C py 11 -3.824697 1 C px Vector 92 Occ=0.000000D+00 E= 8.680623D-01 MO Center= -1.5D-01, -9.4D-01, 2.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.474706 3 N s 184 2.333437 7 N s 159 1.969388 6 N s 10 -1.887538 1 C s 97 -1.719441 4 C s 188 -1.386415 7 N s 69 1.221734 3 N px 14 1.102628 1 C s 26 1.082863 1 C dxz 72 -1.088108 3 N s Vector 93 Occ=0.000000D+00 E= 9.205034D-01 MO Center= 1.8D-01, -4.8D-01, 1.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.488256 6 N s 159 -10.684220 6 N s 101 9.081948 4 C s 43 -7.693026 2 O s 16 -7.553698 1 C py 14 -7.366120 1 C s 188 6.437882 7 N s 97 -5.664007 4 C s 184 -5.014893 7 N s 12 -4.665340 1 C py Vector 94 Occ=0.000000D+00 E= 9.495011D-01 MO Center= 2.8D-03, -1.7D-01, -1.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.022470 7 N s 10 -8.674834 1 C s 68 6.198873 3 N s 11 -5.483831 1 C px 155 -4.628469 6 N s 12 -3.951976 1 C py 185 -3.738625 7 N px 43 -3.337887 2 O s 98 3.238024 4 C px 69 2.822974 3 N px Vector 95 Occ=0.000000D+00 E= 9.593753D-01 MO Center= -6.9D-02, -6.7D-02, 1.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.641236 7 N s 155 -7.172015 6 N s 188 -6.706488 7 N s 159 5.158946 6 N s 11 -4.482682 1 C px 43 -4.397501 2 O s 130 3.955508 5 O s 12 -3.933905 1 C py 10 -3.687950 1 C s 161 -3.071943 6 N py Vector 96 Occ=0.000000D+00 E= 9.710331D-01 MO Center= 7.1D-01, -2.1D-01, 1.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.893357 6 N s 188 -17.827489 7 N s 155 -10.034570 6 N s 14 7.652035 1 C s 101 -7.349817 4 C s 10 7.068948 1 C s 99 -6.789148 4 C py 190 -6.782034 7 N py 130 5.752582 5 O s 68 -5.645633 3 N s Vector 97 Occ=0.000000D+00 E= 1.008699D+00 MO Center= -3.5D-01, -6.8D-01, 8.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.633356 1 C s 184 -6.570003 7 N s 69 -5.353920 3 N px 97 5.302525 4 C s 99 -4.475699 4 C py 68 -4.164164 3 N s 155 -3.977268 6 N s 39 -3.331058 2 O s 11 3.161859 1 C px 215 -2.262659 9 H s Vector 98 Occ=0.000000D+00 E= 1.031270D+00 MO Center= -5.1D-02, 1.5D-01, 4.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -1.827249 4 C s 68 1.746529 3 N s 28 -1.265007 1 C dyz 71 1.237590 3 N pz 156 -1.097252 6 N px 99 0.988127 4 C py 158 0.963058 6 N pz 39 0.904248 2 O s 10 -0.808806 1 C s 72 0.810029 3 N s Vector 99 Occ=0.000000D+00 E= 1.063215D+00 MO Center= 2.1D-02, 3.1D-04, 3.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.017120 2 O s 101 -5.295706 4 C s 126 -4.385533 5 O s 39 -4.320016 2 O s 97 -4.017803 4 C s 99 3.843543 4 C py 16 3.638571 1 C py 14 3.043520 1 C s 93 2.974449 4 C s 156 2.831506 6 N px Vector 100 Occ=0.000000D+00 E= 1.071776D+00 MO Center= -1.3D-01, 5.0D-01, 8.2D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.852765 5 O s 99 -5.659973 4 C py 43 5.227786 2 O s 188 -3.689053 7 N s 126 3.380123 5 O s 128 -3.064603 5 O py 160 2.803387 6 N px 12 2.450191 1 C py 226 -2.361466 10 H s 114 -2.328922 4 C dyy Vector 101 Occ=0.000000D+00 E= 1.092021D+00 MO Center= -4.4D-01, 1.3D-02, -2.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.232079 7 N s 188 4.567894 7 N s 97 4.451205 4 C s 159 -4.049322 6 N s 68 -4.002805 3 N s 101 3.807951 4 C s 99 -3.654849 4 C py 11 -3.274555 1 C px 156 3.204609 6 N px 155 -2.519869 6 N s Vector 102 Occ=0.000000D+00 E= 1.103100D+00 MO Center= -7.0D-01, -7.2D-01, -6.9D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.493353 7 N s 101 7.052589 4 C s 159 -6.675861 6 N s 184 5.622433 7 N s 14 -5.408954 1 C s 43 -5.049635 2 O s 16 -4.981592 1 C py 11 -4.159226 1 C px 68 -3.280825 3 N s 156 3.284729 6 N px Vector 103 Occ=0.000000D+00 E= 1.111910D+00 MO Center= -4.5D-01, -3.0D-01, -3.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.346332 7 N s 10 -7.289531 1 C s 69 4.799994 3 N px 97 4.523644 4 C s 101 -4.351954 4 C s 14 3.593063 1 C s 16 3.073424 1 C py 185 -2.888926 7 N px 215 2.684677 9 H s 11 -2.601203 1 C px Vector 104 Occ=0.000000D+00 E= 1.153234D+00 MO Center= -7.2D-01, -1.2D+00, 8.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.837857 2 O pz 10 -1.534692 1 C s 71 1.490170 3 N pz 68 1.351270 3 N s 17 1.178323 1 C pz 46 -1.160082 2 O pz 115 1.021180 4 C dyz 184 1.001937 7 N s 101 -0.955088 4 C s 100 -0.846368 4 C pz Vector 105 Occ=0.000000D+00 E= 1.181187D+00 MO Center= -4.2D-01, 8.8D-01, -9.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.337953 2 O s 184 -6.689516 7 N s 11 4.526385 1 C px 126 3.896459 5 O s 130 -3.869102 5 O s 12 3.798464 1 C py 14 2.545528 1 C s 97 2.281607 4 C s 226 -2.034812 10 H s 155 1.835617 6 N s Vector 106 Occ=0.000000D+00 E= 1.200512D+00 MO Center= -3.1D-01, -1.6D-01, -8.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.393411 4 C s 68 -11.980628 3 N s 155 -8.392959 6 N s 184 8.366912 7 N s 11 -6.691055 1 C px 99 -5.465457 4 C py 72 -5.078296 3 N s 69 -4.520724 3 N px 156 4.111516 6 N px 188 3.017742 7 N s Vector 107 Occ=0.000000D+00 E= 1.215912D+00 MO Center= -6.4D-02, 7.3D-01, 1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.573058 1 C s 184 -2.975094 7 N s 157 -2.571688 6 N py 188 -1.999939 7 N s 6 -1.809514 1 C s 74 1.708907 3 N py 29 -1.628834 1 C dzz 99 1.507492 4 C py 102 1.455869 4 C px 39 -1.252535 2 O s Vector 108 Occ=0.000000D+00 E= 1.225882D+00 MO Center= -2.8D-01, 1.4D+00, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.229073 1 C s 68 -5.002929 3 N s 97 4.752578 4 C s 72 -2.323741 3 N s 12 1.989670 1 C py 156 1.899949 6 N px 14 1.859880 1 C s 155 -1.853532 6 N s 11 -1.739758 1 C px 157 -1.693913 6 N py Vector 109 Occ=0.000000D+00 E= 1.248375D+00 MO Center= 6.5D-02, 1.2D+00, -6.6D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.599616 1 C s 188 -4.420244 7 N s 68 -3.427405 3 N s 14 3.375929 1 C s 159 3.083007 6 N s 101 -2.746140 4 C s 126 2.745886 5 O s 39 -2.723768 2 O s 184 2.305848 7 N s 99 -2.150432 4 C py Vector 110 Occ=0.000000D+00 E= 1.260464D+00 MO Center= -8.2D-02, 6.9D-01, -5.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.862051 1 C s 97 3.603076 4 C s 72 -3.272875 3 N s 155 -2.538247 6 N s 101 2.455159 4 C s 157 -2.334731 6 N py 11 -1.825267 1 C px 127 -1.779878 5 O px 6 -1.622642 1 C s 126 -1.623073 5 O s Vector 111 Occ=0.000000D+00 E= 1.300508D+00 MO Center= -7.0D-01, -3.5D-02, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.963148 4 C s 159 -9.035667 6 N s 39 8.421956 2 O s 126 -7.885145 5 O s 188 7.773070 7 N s 10 -6.143430 1 C s 70 -5.846494 3 N py 12 5.317884 1 C py 11 5.105851 1 C px 184 -5.032789 7 N s Vector 112 Occ=0.000000D+00 E= 1.327305D+00 MO Center= -1.0D-01, -2.6D-01, -2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 11.393851 1 C py 39 9.580570 2 O s 97 -9.069658 4 C s 10 8.567014 1 C s 68 -6.281041 3 N s 188 -4.642298 7 N s 70 4.533036 3 N py 159 4.332068 6 N s 126 -4.202622 5 O s 72 -3.573724 3 N s Vector 113 Occ=0.000000D+00 E= 1.348604D+00 MO Center= 3.2D-01, 1.4D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.374239 1 C s 184 9.703920 7 N s 159 7.647540 6 N s 157 6.762000 6 N py 126 5.343195 5 O s 99 -5.168809 4 C py 188 -5.134733 7 N s 155 -4.864729 6 N s 97 -4.611162 4 C s 68 -4.076397 3 N s Vector 114 Occ=0.000000D+00 E= 1.373553D+00 MO Center= 3.3D-01, 1.6D-01, 8.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.612662 4 C s 184 -5.509678 7 N s 157 -4.421975 6 N py 159 -4.289521 6 N s 12 3.918392 1 C py 98 3.885993 4 C px 69 -2.638902 3 N px 70 2.444961 3 N py 39 2.291482 2 O s 186 -2.251473 7 N py Vector 115 Occ=0.000000D+00 E= 1.417835D+00 MO Center= -2.4D-01, -1.3D+00, 9.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.123829 1 C s 39 6.219947 2 O s 99 -4.205975 4 C py 11 3.896956 1 C px 184 -3.687169 7 N s 126 3.621931 5 O s 6 -3.522901 1 C s 97 3.059250 4 C s 27 -2.710497 1 C dyy 24 -2.667718 1 C dxx Vector 116 Occ=0.000000D+00 E= 1.426069D+00 MO Center= -3.9D-01, -3.6D-01, -4.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.316925 1 C s 97 6.037609 4 C s 68 4.492384 3 N s 101 4.511514 4 C s 99 4.414080 4 C py 6 -4.049117 1 C s 43 -3.722287 2 O s 126 -3.595683 5 O s 27 -3.531982 1 C dyy 159 -3.537834 6 N s Vector 117 Occ=0.000000D+00 E= 1.436834D+00 MO Center= -1.8D-01, 5.7D-01, -2.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.748419 4 C s 99 7.489610 4 C py 126 -6.657427 5 O s 10 6.444578 1 C s 155 5.397792 6 N s 184 -4.749003 7 N s 130 -4.289243 5 O s 69 4.072270 3 N px 216 4.025669 9 H s 226 -3.962250 10 H s Vector 118 Occ=0.000000D+00 E= 1.460723D+00 MO Center= -2.5D-01, 3.3D-01, 1.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.426315 1 C s 99 7.285274 4 C py 126 -5.514597 5 O s 68 5.283134 3 N s 130 -3.140855 5 O s 156 -2.601828 6 N px 188 -2.570665 7 N s 72 2.540872 3 N s 6 -2.460991 1 C s 226 2.323859 10 H s Vector 119 Occ=0.000000D+00 E= 1.505078D+00 MO Center= -3.9D-01, -9.3D-02, -3.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -9.327127 5 O s 155 8.834165 6 N s 99 8.481325 4 C py 184 -7.724468 7 N s 159 6.723765 6 N s 98 -4.425133 4 C px 156 -3.738542 6 N px 130 -3.098153 5 O s 12 3.057130 1 C py 10 3.008956 1 C s Vector 120 Occ=0.000000D+00 E= 1.527713D+00 MO Center= 1.7D-01, 3.8D-01, 6.3D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.038876 4 C s 93 -4.970219 4 C s 72 -4.401348 3 N s 101 4.357756 4 C s 184 4.236831 7 N s 114 -4.161221 4 C dyy 157 3.872411 6 N py 111 -3.756532 4 C dxx 126 3.738373 5 O s 156 -3.652611 6 N px Vector 121 Occ=0.000000D+00 E= 1.562602D+00 MO Center= -2.3D-01, 5.4D-01, 3.9D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.230886 6 N s 126 7.048604 5 O s 97 6.092136 4 C s 188 5.535505 7 N s 70 5.459424 3 N py 101 4.858685 4 C s 11 -4.762459 1 C px 72 -4.465215 3 N s 93 -4.374512 4 C s 39 -4.184417 2 O s Vector 122 Occ=0.000000D+00 E= 1.579445D+00 MO Center= -1.8D-01, -1.1D-01, -9.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.354218 4 C s 68 -11.387596 3 N s 10 10.829395 1 C s 72 -9.090457 3 N s 99 -9.045114 4 C py 69 -7.369207 3 N px 155 -6.202246 6 N s 156 5.589173 6 N px 126 4.802513 5 O s 73 -4.515933 3 N px Vector 123 Occ=0.000000D+00 E= 1.583186D+00 MO Center= -2.4D-01, -1.0D-01, -1.8D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.523126 1 C s 10 5.216885 1 C s 70 -4.929868 3 N py 101 -4.836814 4 C s 159 4.824714 6 N s 188 -3.669215 7 N s 126 -3.444594 5 O s 24 -3.319087 1 C dxx 98 -3.189660 4 C px 93 2.786815 4 C s Vector 124 Occ=0.000000D+00 E= 1.586767D+00 MO Center= 2.4D-01, -2.2D-01, 9.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.584020 4 C s 99 -4.110385 4 C py 155 -3.647740 6 N s 126 3.602932 5 O s 156 3.028609 6 N px 188 2.984613 7 N s 159 -2.709134 6 N s 68 -2.358488 3 N s 225 -2.197491 10 H s 160 2.146430 6 N px Vector 125 Occ=0.000000D+00 E= 1.607131D+00 MO Center= 1.3D-01, 3.9D-01, -3.6D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.838917 4 C s 155 -7.313261 6 N s 99 -7.237572 4 C py 156 7.173992 6 N px 126 5.382807 5 O s 160 4.842209 6 N px 225 -4.560172 10 H s 10 -4.536817 1 C s 188 4.548127 7 N s 226 -4.471817 10 H s Vector 126 Occ=0.000000D+00 E= 1.641893D+00 MO Center= 7.9D-02, 3.1D-02, 2.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.832612 3 N s 155 -5.944186 6 N s 184 -5.893114 7 N s 69 5.089117 3 N px 11 3.881718 1 C px 126 -3.708928 5 O s 156 3.338416 6 N px 188 -3.347472 7 N s 215 3.251305 9 H s 99 3.122819 4 C py Vector 127 Occ=0.000000D+00 E= 1.720151D+00 MO Center= 5.9D-01, 1.1D-01, 9.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.986688 3 N s 97 -1.701082 4 C s 99 1.532381 4 C py 202 1.516302 7 N dyz 126 -1.452800 5 O s 173 1.454727 6 N dyz 155 1.428350 6 N s 70 -1.407870 3 N py 171 1.380592 6 N dxz 187 1.249088 7 N pz Vector 128 Occ=0.000000D+00 E= 1.744166D+00 MO Center= -1.8D-01, 1.4D+00, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.821815 3 N s 12 -6.163153 1 C py 69 5.278576 3 N px 39 -4.152622 2 O s 184 3.905510 7 N s 10 -3.863243 1 C s 72 3.241884 3 N s 156 -3.061717 6 N px 215 2.793006 9 H s 155 2.711066 6 N s Vector 129 Occ=0.000000D+00 E= 1.830096D+00 MO Center= 2.0D-01, 2.7D-01, 2.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.467101 3 N s 97 -8.123083 4 C s 10 -5.464408 1 C s 159 4.213770 6 N s 184 3.547673 7 N s 155 3.063661 6 N s 98 -2.948744 4 C px 70 -2.911387 3 N py 69 2.695706 3 N px 157 2.609096 6 N py Vector 130 Occ=0.000000D+00 E= 1.850547D+00 MO Center= -4.9D-01, -2.2D-01, -5.9D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.244428 7 N s 113 -1.236145 4 C dxz 55 1.161421 2 O dxz 142 1.077796 5 O dxz 26 -0.841275 1 C dxz 155 -0.747604 6 N s 10 -0.710155 1 C s 57 -0.702033 2 O dyz 71 -0.634793 3 N pz 185 -0.624950 7 N px Vector 131 Occ=0.000000D+00 E= 1.886925D+00 MO Center= -4.5D-02, 5.3D-02, 1.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.948154 7 N s 10 -9.276039 1 C s 68 6.355226 3 N s 14 -6.082279 1 C s 101 5.309980 4 C s 69 5.034225 3 N px 11 -4.829812 1 C px 12 -3.914700 1 C py 185 -3.885373 7 N px 72 3.858203 3 N s Vector 132 Occ=0.000000D+00 E= 1.936907D+00 MO Center= 2.9D-01, -4.6D-01, 1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.192686 7 N s 155 -8.274496 6 N s 186 5.861769 7 N py 68 -5.433770 3 N s 157 5.234330 6 N py 97 4.967068 4 C s 99 -4.634962 4 C py 10 -4.398204 1 C s 180 -3.618996 7 N s 11 -3.214347 1 C px Vector 133 Occ=0.000000D+00 E= 1.955221D+00 MO Center= -1.1D-01, 8.2D-02, 2.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.070283 3 N s 184 4.157408 7 N s 155 3.351224 6 N s 12 -3.008032 1 C py 87 -2.802831 3 N dzz 72 -2.589938 3 N s 64 -2.218485 3 N s 97 -2.190636 4 C s 215 -2.129728 9 H s 24 -2.112969 1 C dxx Vector 134 Occ=0.000000D+00 E= 2.012886D+00 MO Center= 1.9D-01, -1.0D-02, 3.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -11.809617 7 N s 155 11.562155 6 N s 11 5.657553 1 C px 185 4.666395 7 N px 68 4.143171 3 N s 98 -3.105245 4 C px 156 -3.032517 6 N px 97 -2.395697 4 C s 10 2.376764 1 C s 101 2.270906 4 C s Vector 135 Occ=0.000000D+00 E= 2.023062D+00 MO Center= -8.8D-02, -9.7D-02, 2.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.486848 6 N s 159 -5.330855 6 N s 188 3.382884 7 N s 68 -3.006183 3 N s 101 2.136705 4 C s 72 2.018593 3 N s 186 -1.763903 7 N py 14 -1.719450 1 C s 184 -1.493211 7 N s 113 -1.474599 4 C dxz Vector 136 Occ=0.000000D+00 E= 2.028662D+00 MO Center= 4.7D-01, 1.9D-01, 7.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.552144 6 N s 159 -13.103493 6 N s 188 7.796611 7 N s 101 5.788041 4 C s 68 -5.548580 3 N s 72 4.193896 3 N s 14 -4.129650 1 C s 225 -3.837383 10 H s 161 3.560219 6 N py 160 3.171377 6 N px Vector 137 Occ=0.000000D+00 E= 2.051911D+00 MO Center= -5.7D-01, -1.1D+00, 2.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.289395 1 C dyz 57 1.712053 2 O dyz 26 1.524701 1 C dxz 84 -1.286474 3 N dxz 155 1.149195 6 N s 115 -1.061345 4 C dyz 42 0.974323 2 O pz 73 0.974300 3 N px 68 0.896084 3 N s 160 0.899822 6 N px Vector 138 Occ=0.000000D+00 E= 2.107457D+00 MO Center= 1.8D-01, -3.5D-01, 6.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.885900 3 N s 10 -4.925588 1 C s 184 3.730759 7 N s 99 3.235329 4 C py 157 -3.109877 6 N py 185 -2.819854 7 N px 186 -2.781196 7 N py 201 -2.725459 7 N dyy 159 -2.233806 6 N s 188 2.086874 7 N s Vector 139 Occ=0.000000D+00 E= 2.145638D+00 MO Center= -4.7D-02, -1.2D-01, 4.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.461855 9 H s 39 -5.776600 2 O s 72 5.567714 3 N s 188 -5.416080 7 N s 159 5.367018 6 N s 225 4.287382 10 H s 114 3.961739 4 C dyy 82 -3.587848 3 N dxx 184 3.478189 7 N s 126 -3.371495 5 O s Vector 140 Occ=0.000000D+00 E= 2.175902D+00 MO Center= -1.7D-01, -4.2D-01, 7.4D-04, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.524890 7 N s 39 5.190606 2 O s 114 4.680421 4 C dyy 205 -4.242461 8 H s 225 3.742129 10 H s 155 -3.129286 6 N s 40 3.075335 2 O px 68 2.920112 3 N s 126 -2.872813 5 O s 27 -2.844169 1 C dyy Vector 141 Occ=0.000000D+00 E= 2.209544D+00 MO Center= 2.3D-01, -6.9D-01, 1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.444579 7 N s 188 -8.420937 7 N s 155 -6.241538 6 N s 159 4.376924 6 N s 68 -4.214778 3 N s 25 4.143505 1 C dxy 180 -3.557533 7 N s 14 3.453100 1 C s 203 -2.967592 7 N dzz 198 -2.905383 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.229994D+00 MO Center= -1.5D-01, 1.3D+00, -2.4D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 3.045308 4 C dyz 144 1.959884 5 O dyz 155 1.958633 6 N s 225 -1.698991 10 H s 12 1.580067 1 C py 43 1.285577 2 O s 129 -1.223680 5 O pz 114 -1.196406 4 C dyy 159 -0.978849 6 N s 171 -0.844882 6 N dxz Vector 143 Occ=0.000000D+00 E= 2.243484D+00 MO Center= 3.1D-01, -3.8D-02, 6.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.288423 7 N s 184 -4.860743 7 N s 215 3.072079 9 H s 14 -2.934063 1 C s 130 -2.660884 5 O s 43 -2.468402 2 O s 12 -2.442589 1 C py 225 2.402781 10 H s 159 -2.320909 6 N s 99 2.249271 4 C py Vector 144 Occ=0.000000D+00 E= 2.380298D+00 MO Center= 9.9D-03, 3.3D-01, -1.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.045212 6 N s 215 5.060726 9 H s 225 -4.888227 10 H s 72 -4.112760 3 N s 82 -3.913274 3 N dxx 155 -3.671894 6 N s 169 3.576754 6 N dxx 112 3.544452 4 C dxy 188 -3.501467 7 N s 151 3.105031 6 N s Vector 145 Occ=0.000000D+00 E= 2.390663D+00 MO Center= -3.1D-01, -8.4D-01, 5.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.219955 6 N s 155 -5.627256 6 N s 205 5.507339 8 H s 39 -5.311240 2 O s 188 -4.679733 7 N s 10 3.022826 1 C s 68 -3.023980 3 N s 70 2.823525 3 N py 101 -2.378502 4 C s 69 -2.193262 3 N px Vector 146 Occ=0.000000D+00 E= 2.542123D+00 MO Center= -2.4D-01, -1.0D+00, 9.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.761134 2 O s 12 4.051436 1 C py 225 -3.645650 10 H s 41 3.450908 2 O py 11 2.642391 1 C px 156 2.525416 6 N px 6 -2.489967 1 C s 27 -2.439342 1 C dyy 40 2.388809 2 O px 157 2.390291 6 N py Vector 147 Occ=0.000000D+00 E= 2.588739D+00 MO Center= -4.0D-01, -1.3D+00, 8.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.965522 2 O s 25 -4.123124 1 C dxy 12 3.043985 1 C py 14 2.369750 1 C s 205 -2.218134 8 H s 184 2.154377 7 N s 41 2.012121 2 O py 101 -1.907900 4 C s 24 -1.804848 1 C dxx 68 -1.674755 3 N s Vector 148 Occ=0.000000D+00 E= 2.669697D+00 MO Center= 3.5D-02, 1.3D+00, -7.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.052889 4 C dxy 159 -3.830270 6 N s 188 3.114952 7 N s 25 3.008263 1 C dxy 126 2.704487 5 O s 14 -2.343745 1 C s 101 2.271991 4 C s 155 2.255145 6 N s 39 -1.891224 2 O s 172 -1.837973 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.713993D+00 MO Center= -2.7D-01, 1.9D+00, -1.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.999322 5 O s 99 -7.461905 4 C py 128 -6.211410 5 O py 39 -6.155773 2 O s 184 5.072663 7 N s 12 -4.596361 1 C py 93 -4.594521 4 C s 155 -4.599512 6 N s 114 -4.104585 4 C dyy 97 -3.404398 4 C s Vector 150 Occ=0.000000D+00 E= 2.812453D+00 MO Center= -6.4D-01, -1.8D+00, 1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.458203 4 C s 68 -4.456390 3 N s 14 -4.289490 1 C s 16 -4.138091 1 C py 39 3.739919 2 O s 43 -3.508101 2 O s 188 3.035794 7 N s 10 2.689126 1 C s 72 2.523967 3 N s 159 -2.512276 6 N s Vector 151 Occ=0.000000D+00 E= 2.891510D+00 MO Center= -2.4D-01, -5.7D-01, 3.8D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.678483 1 C pz 5 -1.177277 1 C pz 73 -1.020623 3 N px 160 -0.906992 6 N px 10 0.838761 1 C s 216 -0.819588 9 H s 69 -0.788900 3 N px 96 0.774785 4 C pz 226 0.747949 10 H s 13 -0.677193 1 C pz Vector 152 Occ=0.000000D+00 E= 2.915388D+00 MO Center= -1.9D-01, 7.5D-01, -6.6D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.700522 4 C pz 92 -1.158813 4 C pz 100 -0.817769 4 C pz 9 -0.807246 1 C pz 39 0.678549 2 O s 144 0.615444 5 O dyz 5 0.543281 1 C pz 160 -0.545972 6 N px 73 -0.521360 3 N px 70 -0.458628 3 N py Vector 153 Occ=0.000000D+00 E= 3.073236D+00 MO Center= -1.5D-01, 5.0D-01, -5.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.735908 7 N s 69 4.622728 3 N px 215 4.582620 9 H s 225 -4.286694 10 H s 159 -3.992494 6 N s 156 3.796843 6 N px 188 2.638096 7 N s 72 2.384683 3 N s 11 -2.315647 1 C px 14 -2.049279 1 C s Vector 154 Occ=0.000000D+00 E= 3.198510D+00 MO Center= -5.7D-01, 6.6D-01, -9.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.474249 5 O s 39 4.948728 2 O s 43 -3.148591 2 O s 143 -2.219687 5 O dyy 99 -2.200611 4 C py 140 -2.086715 5 O dxx 145 -2.064641 5 O dzz 130 -1.887017 5 O s 155 -1.838199 6 N s 184 -1.786760 7 N s Vector 155 Occ=0.000000D+00 E= 3.226553D+00 MO Center= -4.5D-01, -1.2D-01, -2.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.649532 5 O s 39 -5.745249 2 O s 12 -3.145330 1 C py 159 2.608115 6 N s 69 2.548204 3 N px 114 -2.535378 4 C dyy 72 2.478003 3 N s 156 -2.003178 6 N px 93 -1.963639 4 C s 188 -1.911066 7 N s Vector 156 Occ=0.000000D+00 E= 3.248200D+00 MO Center= -2.7D-01, 9.3D-02, -7.2D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.958295 5 O s 39 -4.231413 2 O s 99 -3.276885 4 C py 184 3.281265 7 N s 155 -2.736384 6 N s 72 -2.029588 3 N s 68 -2.006642 3 N s 69 -1.741517 3 N px 157 1.747365 6 N py 14 1.704609 1 C s Vector 157 Occ=0.000000D+00 E= 3.269256D+00 MO Center= -6.5D-02, 4.8D-02, 1.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.161080 7 N s 126 5.022152 5 O s 99 -4.165014 4 C py 39 -4.072747 2 O s 155 -3.698737 6 N s 156 2.856400 6 N px 68 -2.684358 3 N s 72 -2.647389 3 N s 225 -2.615498 10 H s 157 2.503964 6 N py Vector 158 Occ=0.000000D+00 E= 3.291870D+00 MO Center= -2.5D-01, 9.5D-02, -2.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.563613 2 O s 69 2.045715 3 N px 215 1.655288 9 H s 72 1.493700 3 N s 126 -1.494998 5 O s 99 1.472156 4 C py 184 -1.422939 7 N s 22 -1.271145 1 C dyz 155 1.272844 6 N s 114 -1.058732 4 C dyy Vector 159 Occ=0.000000D+00 E= 3.334645D+00 MO Center= -1.9D-01, 4.0D-01, -3.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.950889 7 N s 39 -1.639867 2 O s 155 -1.492064 6 N s 11 -1.479315 1 C px 107 1.338837 4 C dxz 113 -1.145809 4 C dxz 10 -1.070353 1 C s 99 -1.052705 4 C py 68 -0.999174 3 N s 157 0.992188 6 N py Vector 160 Occ=0.000000D+00 E= 3.402641D+00 MO Center= -2.8D-01, 3.9D-01, -5.8D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.118868 4 C s 68 -3.851549 3 N s 99 -3.178062 4 C py 155 -3.163256 6 N s 184 3.086735 7 N s 10 -2.610924 1 C s 11 -2.033279 1 C px 130 1.560447 5 O s 159 -1.463910 6 N s 95 1.449551 4 C py Vector 161 Occ=0.000000D+00 E= 3.442524D+00 MO Center= -9.7D-02, 7.1D-02, -9.3D-05, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.066175 1 C s 184 -3.904878 7 N s 126 -3.095318 5 O s 97 2.457838 4 C s 155 2.202889 6 N s 68 -2.079173 3 N s 159 -1.969179 6 N s 39 1.895559 2 O s 101 1.628302 4 C s 12 1.607730 1 C py Vector 162 Occ=0.000000D+00 E= 3.444416D+00 MO Center= -1.8D-01, 4.4D-01, -2.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.168873 7 N s 126 1.795466 5 O s 10 -1.739836 1 C s 109 1.448703 4 C dyz 99 -1.373899 4 C py 39 -1.310403 2 O s 115 -1.260961 4 C dyz 11 -1.094497 1 C px 155 -1.018032 6 N s 28 -0.941274 1 C dyz Vector 163 Occ=0.000000D+00 E= 3.465234D+00 MO Center= -2.3D-01, 2.6D-01, -3.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.190851 6 N s 97 -3.186670 4 C s 156 -2.543500 6 N px 98 -1.990586 4 C px 99 1.868605 4 C py 112 1.835347 4 C dxy 184 -1.765082 7 N s 126 -1.747580 5 O s 25 1.651546 1 C dxy 225 1.578308 10 H s Vector 164 Occ=0.000000D+00 E= 3.530219D+00 MO Center= -2.5D-01, 4.1D-01, -4.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.776221 3 N s 112 -2.661318 4 C dxy 69 2.474390 3 N px 97 -2.481271 4 C s 99 2.199683 4 C py 98 2.086227 4 C px 94 1.993776 4 C px 70 1.845862 3 N py 39 1.796801 2 O s 27 -1.707823 1 C dyy Vector 165 Occ=0.000000D+00 E= 3.574908D+00 MO Center= 2.1D-02, 1.2D-01, 1.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.766581 3 N s 155 3.777565 6 N s 10 -3.254095 1 C s 69 3.126731 3 N px 215 2.774429 9 H s 68 2.598856 3 N s 126 -2.555621 5 O s 99 2.095157 4 C py 184 -2.091465 7 N s 159 -2.078712 6 N s Vector 166 Occ=0.000000D+00 E= 3.619481D+00 MO Center= -1.7D-01, -2.9D-01, 2.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.263807 1 C s 97 -3.225540 4 C s 70 2.606486 3 N py 99 2.110248 4 C py 215 2.040142 9 H s 7 -1.568751 1 C px 12 1.502575 1 C py 184 1.468899 7 N s 69 1.447174 3 N px 155 1.378747 6 N s Vector 167 Occ=0.000000D+00 E= 3.668065D+00 MO Center= -3.6D-02, -2.8D-01, 5.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.849382 7 N s 39 5.405774 2 O s 159 4.800553 6 N s 126 -4.466944 5 O s 10 4.397403 1 C s 188 -4.303612 7 N s 155 3.932454 6 N s 12 3.560695 1 C py 25 -3.353786 1 C dxy 185 2.656635 7 N px Vector 168 Occ=0.000000D+00 E= 3.675650D+00 MO Center= 2.5D-01, 2.4D-01, 3.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.616069 1 C s 184 -1.817505 7 N s 188 -1.807438 7 N s 159 1.391470 6 N s 126 -1.364415 5 O s 155 1.046796 6 N s 216 -1.025709 9 H s 12 0.965248 1 C py 73 -0.956872 3 N px 215 -0.961592 9 H s Vector 169 Occ=0.000000D+00 E= 3.693682D+00 MO Center= -3.4D-01, -1.1D-02, -4.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.884678 2 O s 8 2.128255 1 C py 25 -2.025690 1 C dxy 10 -1.910975 1 C s 184 -1.740073 7 N s 97 -1.586918 4 C s 215 1.502828 9 H s 95 -1.421511 4 C py 126 1.422293 5 O s 68 -1.393582 3 N s Vector 170 Occ=0.000000D+00 E= 3.757507D+00 MO Center= -3.0D-01, -2.7D+00, 2.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.198469 8 H pz 213 -0.703266 8 H pz 26 0.569480 1 C dxz 69 -0.407783 3 N px 215 -0.366594 9 H s 46 0.320612 2 O pz 17 -0.314143 1 C pz 25 0.310464 1 C dxy 57 0.309476 2 O dyz 97 0.309298 4 C s Vector 171 Occ=0.000000D+00 E= 3.792283D+00 MO Center= -8.5D-02, 3.3D-01, -1.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -2.506412 6 N s 97 2.328839 4 C s 99 -1.858162 4 C py 126 1.765510 5 O s 156 1.645918 6 N px 159 -1.512833 6 N s 68 -1.420276 3 N s 184 1.362771 7 N s 10 1.123755 1 C s 25 1.126452 1 C dxy Vector 172 Occ=0.000000D+00 E= 3.839980D+00 MO Center= -3.9D-01, 6.5D-02, -3.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.488508 3 N s 99 4.264850 4 C py 97 -3.945008 4 C s 126 -3.811601 5 O s 69 3.766893 3 N px 155 3.678299 6 N s 10 -3.267859 1 C s 72 3.148475 3 N s 12 -2.279342 1 C py 156 -2.209264 6 N px Vector 173 Occ=0.000000D+00 E= 3.923211D+00 MO Center= 2.6D-01, 3.3D-01, 2.1D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.519855 7 N s 97 2.981302 4 C s 39 -2.838830 2 O s 12 -2.216211 1 C py 10 -2.075234 1 C s 188 1.912368 7 N s 111 -1.823490 4 C dxx 112 -1.793008 4 C dxy 93 -1.693834 4 C s 226 -1.644794 10 H s Vector 174 Occ=0.000000D+00 E= 3.966563D+00 MO Center= 1.1D+00, -1.2D-01, 1.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.302290 4 C s 99 -1.908769 4 C py 68 -1.828294 3 N s 155 -1.783086 6 N s 69 -1.389329 3 N px 156 1.393990 6 N px 126 1.379264 5 O s 72 -1.285085 3 N s 10 1.261339 1 C s 183 -1.136830 7 N pz Vector 175 Occ=0.000000D+00 E= 4.040921D+00 MO Center= -3.2D-01, -1.7D+00, 1.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.328439 3 N s 184 -3.302560 7 N s 155 2.676861 6 N s 99 2.112336 4 C py 11 2.082375 1 C px 188 -2.062185 7 N s 70 -1.707914 3 N py 12 -1.542607 1 C py 69 1.523094 3 N px 159 1.501401 6 N s Vector 176 Occ=0.000000D+00 E= 4.051368D+00 MO Center= -2.5D-01, 1.0D-01, -4.2D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.034665 1 C dxy 39 -1.823476 2 O s 68 1.800002 3 N s 216 1.526421 9 H s 73 1.445196 3 N px 12 -1.329172 1 C py 69 1.260452 3 N px 226 -1.141121 10 H s 71 0.930259 3 N pz 99 0.911788 4 C py Vector 177 Occ=0.000000D+00 E= 4.075790D+00 MO Center= -5.3D-01, 1.4D-02, -5.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.230873 1 C s 25 2.070144 1 C dxy 68 -1.902375 3 N s 97 1.821785 4 C s 72 -1.435009 3 N s 155 -1.419934 6 N s 39 -1.370754 2 O s 99 -1.356336 4 C py 69 -1.244976 3 N px 14 1.228722 1 C s Vector 178 Occ=0.000000D+00 E= 4.103153D+00 MO Center= 7.9D-01, 1.5D-01, 1.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.726811 3 N s 155 1.550031 6 N s 156 -1.366180 6 N px 12 -1.316855 1 C py 98 -1.319137 4 C px 99 1.318837 4 C py 158 -1.253540 6 N pz 126 -1.238148 5 O s 39 -1.178833 2 O s 154 1.084047 6 N pz Vector 179 Occ=0.000000D+00 E= 4.129368D+00 MO Center= 2.1D-01, 8.5D-02, 2.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.385060 7 N s 157 2.704139 6 N py 39 -2.121042 2 O s 12 -1.994682 1 C py 98 -1.796272 4 C px 70 -1.501256 3 N py 186 1.397090 7 N py 188 1.319293 7 N s 82 -1.231012 3 N dxx 25 1.157723 1 C dxy Vector 180 Occ=0.000000D+00 E= 4.172836D+00 MO Center= -4.6D-01, -8.5D-01, 5.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 3.791875 4 C py 68 3.602561 3 N s 155 3.374029 6 N s 184 -3.353905 7 N s 159 3.243511 6 N s 126 -3.096748 5 O s 97 -3.020260 4 C s 188 -2.508707 7 N s 72 2.167710 3 N s 11 1.807158 1 C px Vector 181 Occ=0.000000D+00 E= 4.223913D+00 MO Center= 4.7D-01, 1.5D-01, 7.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.659403 6 N s 68 3.068323 3 N s 184 2.254674 7 N s 93 -2.085333 4 C s 111 -1.968521 4 C dxx 114 -1.962215 4 C dyy 159 -1.936489 6 N s 101 1.881492 4 C s 156 -1.794918 6 N px 69 1.711195 3 N px Vector 182 Occ=0.000000D+00 E= 4.313455D+00 MO Center= 4.7D-01, 1.9D-01, 7.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.586121 3 N s 97 -5.338470 4 C s 69 3.777762 3 N px 155 3.405241 6 N s 156 -2.939747 6 N px 99 2.781249 4 C py 10 -2.288272 1 C s 114 -1.980352 4 C dyy 98 -1.793790 4 C px 72 1.716332 3 N s Vector 183 Occ=0.000000D+00 E= 4.318854D+00 MO Center= -8.9D-01, -5.2D-01, -3.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.720195 1 C px 97 2.507904 4 C s 39 2.461077 2 O s 114 2.459689 4 C dyy 70 -2.387164 3 N py 184 -2.323082 7 N s 156 2.053072 6 N px 99 -1.669373 4 C py 68 -1.658843 3 N s 155 -1.465013 6 N s Vector 184 Occ=0.000000D+00 E= 4.870807D+00 MO Center= 1.3D-01, -4.4D-02, 4.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.283726 3 N dyz 184 -1.138868 7 N s 167 0.934100 6 N dyz 86 -0.894073 3 N dyz 173 -0.803193 6 N dyz 196 0.803040 7 N dyz 11 0.720629 1 C px 194 0.716880 7 N dxz 202 -0.677884 7 N dyz 185 0.587741 7 N px Vector 185 Occ=0.000000D+00 E= 4.908080D+00 MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.146072 6 N dxz 167 -1.042059 6 N dyz 194 0.980589 7 N dxz 184 -0.971246 7 N s 171 -0.868418 6 N dxz 155 -0.843164 6 N s 200 -0.724735 7 N dxz 173 0.707958 6 N dyz 69 -0.640996 3 N px 73 -0.610293 3 N px Vector 186 Occ=0.000000D+00 E= 4.916311D+00 MO Center= 6.4D-01, -5.5D-01, 1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.715475 7 N s 6 -3.102983 1 C s 24 -2.512196 1 C dxx 27 -2.038297 1 C dyy 185 -1.948266 7 N px 68 -1.853670 3 N s 181 -1.851207 7 N px 7 -1.647340 1 C px 97 1.640756 4 C s 198 1.637494 7 N dxx Vector 187 Occ=0.000000D+00 E= 4.952303D+00 MO Center= 6.4D-01, -6.3D-01, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.541820 7 N dyz 202 -1.194881 7 N dyz 10 -1.055862 1 C s 194 -0.810062 7 N dxz 86 0.627836 3 N dyz 80 -0.612420 3 N dyz 200 0.553839 7 N dxz 28 0.535578 1 C dyz 6 0.521326 1 C s 68 0.514657 3 N s Vector 188 Occ=0.000000D+00 E= 4.971254D+00 MO Center= 2.0D-01, 8.4D-02, 3.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.896706 1 C s 97 -2.887211 4 C s 155 2.533263 6 N s 184 -2.176380 7 N s 93 1.480631 4 C s 66 -1.285391 3 N py 6 -1.238084 1 C s 95 -1.166294 4 C py 157 -1.171535 6 N py 83 -1.151554 3 N dxy Vector 189 Occ=0.000000D+00 E= 5.003686D+00 MO Center= 7.3D-02, 2.8D-01, 1.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.811180 1 C s 97 -1.478976 4 C s 167 1.049148 6 N dyz 155 0.968054 6 N s 80 -0.953967 3 N dyz 173 -0.877358 6 N dyz 184 -0.845357 7 N s 78 -0.795642 3 N dxz 84 0.789588 3 N dxz 86 0.766468 3 N dyz Vector 190 Occ=0.000000D+00 E= 5.036681D+00 MO Center= -7.2D-01, -1.1D-01, -8.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.524365 3 N s 78 -1.494113 3 N dxz 84 1.387295 3 N dxz 184 1.356506 7 N s 10 -1.289330 1 C s 69 1.100767 3 N px 80 0.785389 3 N dyz 86 -0.702208 3 N dyz 70 -0.632679 3 N py 12 -0.590907 1 C py Vector 191 Occ=0.000000D+00 E= 5.073439D+00 MO Center= 5.9D-01, 4.3D-02, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.568998 3 N s 10 -1.405098 1 C s 165 -1.366114 6 N dxz 171 1.278033 6 N dxz 184 1.107989 7 N s 200 -0.981086 7 N dxz 194 0.961545 7 N dxz 97 -0.898467 4 C s 155 0.723927 6 N s 26 -0.650511 1 C dxz Vector 192 Occ=0.000000D+00 E= 5.092801D+00 MO Center= 1.2D-01, 3.1D-01, 1.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.956766 3 N s 184 3.465446 7 N s 97 -2.468162 4 C s 188 -2.394118 7 N s 157 2.195115 6 N py 159 2.166945 6 N s 10 -1.914817 1 C s 186 1.797596 7 N py 155 -1.645608 6 N s 126 1.521040 5 O s Vector 193 Occ=0.000000D+00 E= 5.110097D+00 MO Center= -7.0D-01, -1.3D+00, 6.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.266126 2 O pz 34 -1.026117 2 O pz 155 -0.994462 6 N s 10 0.881238 1 C s 42 -0.814983 2 O pz 184 -0.724802 7 N s 84 -0.702484 3 N dxz 78 0.698653 3 N dxz 188 -0.674292 7 N s 25 0.590616 1 C dxy Vector 194 Occ=0.000000D+00 E= 5.124591D+00 MO Center= -1.3D-01, 2.3D-01, -2.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.612426 7 N s 10 2.418726 1 C s 215 1.783926 9 H s 155 -1.677386 6 N s 65 1.206042 3 N px 82 -1.090991 3 N dxx 97 1.026667 4 C s 69 1.012398 3 N px 25 0.938130 1 C dxy 99 0.897719 4 C py Vector 195 Occ=0.000000D+00 E= 5.157153D+00 MO Center= 6.4D-01, 9.2D-02, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.462477 3 N s 170 2.162619 6 N dxy 157 -1.932977 6 N py 155 -1.805440 6 N s 101 -1.736271 4 C s 126 -1.725269 5 O s 14 1.632222 1 C s 39 1.568585 2 O s 98 1.439257 4 C px 93 1.402661 4 C s Vector 196 Occ=0.000000D+00 E= 5.207030D+00 MO Center= -2.8D-01, 2.1D+00, -1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.448412 5 O pz 121 -1.170957 5 O pz 129 -0.854150 5 O pz 184 -0.773694 7 N s 68 -0.709815 3 N s 155 0.514378 6 N s 133 0.494208 5 O pz 171 0.481013 6 N dxz 104 -0.465720 4 C pz 84 -0.414501 3 N dxz Vector 197 Occ=0.000000D+00 E= 5.232212D+00 MO Center= 1.5D-01, 1.3D-01, 2.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.759311 7 N s 126 2.011556 5 O s 12 -1.879459 1 C py 68 1.848440 3 N s 170 -1.842277 6 N dxy 185 -1.740920 7 N px 83 -1.712700 3 N dxy 199 -1.541577 7 N dxy 99 -1.530405 4 C py 11 -1.371755 1 C px Vector 198 Occ=0.000000D+00 E= 5.277173D+00 MO Center= 5.8D-01, -1.0D-01, 1.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.370106 7 N s 155 4.984748 6 N s 186 -2.004831 7 N py 12 1.910864 1 C py 11 1.841111 1 C px 39 1.840100 2 O s 199 1.454864 7 N dxy 97 -1.364226 4 C s 185 1.350466 7 N px 193 -1.214351 7 N dxy Vector 199 Occ=0.000000D+00 E= 5.288940D+00 MO Center= -3.9D-01, -4.9D-02, -4.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.992240 6 N s 155 3.905723 6 N s 188 3.587672 7 N s 68 3.422812 3 N s 101 3.140632 4 C s 14 -2.666178 1 C s 83 2.674267 3 N dxy 99 2.099354 4 C py 93 -1.940362 4 C s 186 -1.911453 7 N py Vector 200 Occ=0.000000D+00 E= 5.322344D+00 MO Center= 6.7D-01, 1.7D-01, 1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.022038 6 N s 184 -2.563664 7 N s 99 1.967973 4 C py 126 -1.444784 5 O s 156 -1.327523 6 N px 186 -1.169207 7 N py 98 -1.085868 4 C px 130 -1.079083 5 O s 170 -1.018370 6 N dxy 164 0.979205 6 N dxy Vector 201 Occ=0.000000D+00 E= 5.395883D+00 MO Center= -3.7D-01, 1.1D+00, -1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.183027 7 N s 10 2.030209 1 C s 14 1.586855 1 C s 159 1.592713 6 N s 101 -1.339861 4 C s 85 1.166776 3 N dyy 6 -1.138485 1 C s 216 -1.102750 9 H s 24 -1.060881 1 C dxx 123 -1.056155 5 O px Vector 202 Occ=0.000000D+00 E= 5.596831D+00 MO Center= 7.8D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.686151 7 N s 155 -3.854390 6 N s 159 3.004858 6 N s 188 -2.716149 7 N s 25 2.670093 1 C dxy 180 -1.955702 7 N s 97 -1.832644 4 C s 101 -1.765004 4 C s 225 1.654477 10 H s 203 -1.499854 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.744308D+00 MO Center= 6.9D-03, 2.9D-01, -7.6D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.717565 6 N s 184 -2.714296 7 N s 215 -2.417421 9 H s 72 -2.344611 3 N s 112 2.270717 4 C dxy 225 1.785859 10 H s 65 -1.733564 3 N px 152 -1.709080 6 N px 68 1.575178 3 N s 156 -1.471098 6 N px Vector 204 Occ=0.000000D+00 E= 5.786870D+00 MO Center= -4.5D-01, -1.1D+00, 6.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -1.970648 3 N s 12 1.874370 1 C py 97 1.855125 4 C s 69 -1.832020 3 N px 184 -1.807204 7 N s 112 1.707584 4 C dxy 10 1.639699 1 C s 72 -1.520932 3 N s 36 -1.485584 2 O px 215 -1.287915 9 H s Vector 205 Occ=0.000000D+00 E= 5.798614D+00 MO Center= 3.3D-01, 3.0D-01, 4.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.562816 4 C dyy 159 1.425472 6 N s 170 -1.415323 6 N dxy 97 -1.401814 4 C s 156 -1.346699 6 N px 126 -1.317727 5 O s 112 1.204949 4 C dxy 98 -1.196792 4 C px 153 1.194309 6 N py 184 -1.136087 7 N s Vector 206 Occ=0.000000D+00 E= 5.960204D+00 MO Center= -5.3D-02, -5.0D-01, 6.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.720738 6 N s 27 -2.042974 1 C dyy 7 1.694790 1 C px 112 1.559915 4 C dxy 11 1.432922 1 C px 68 1.428409 3 N s 184 -1.385169 7 N s 114 -1.376190 4 C dyy 170 1.366188 6 N dxy 72 1.340614 3 N s Vector 207 Occ=0.000000D+00 E= 5.987393D+00 MO Center= -1.2D-01, 3.1D-01, -3.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.822292 3 N s 215 -3.080378 9 H s 225 2.735231 10 H s 82 2.107789 3 N dxx 155 -2.059949 6 N s 159 1.604119 6 N s 170 -1.600781 6 N dxy 156 -1.590184 6 N px 221 -1.435322 9 H px 184 -1.297108 7 N s Vector 208 Occ=0.000000D+00 E= 6.303229D+00 MO Center= -5.8D-01, -1.4D+00, 8.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.446126 1 C dxy 37 -1.992540 2 O py 8 -1.562680 1 C py 27 1.423170 1 C dyy 54 -1.359956 2 O dxy 93 1.281537 4 C s 7 -1.254852 1 C px 155 -1.224426 6 N s 101 -1.193253 4 C s 33 1.123211 2 O py Vector 209 Occ=0.000000D+00 E= 6.614290D+00 MO Center= -3.1D-01, 1.7D+00, -1.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.474675 4 C dyy 95 2.852479 4 C py 124 2.360501 5 O py 93 2.043152 4 C s 25 -1.827329 1 C dxy 143 -1.685408 5 O dyy 155 -1.666541 6 N s 112 -1.612831 4 C dxy 126 -1.603804 5 O s 128 1.462803 5 O py Vector 210 Occ=0.000000D+00 E= 6.842215D+00 MO Center= -4.5D-01, 1.6D+00, -1.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.671922 5 O dxz 142 -0.869516 5 O dxz 49 0.664312 2 O dxz 113 0.421202 4 C dxz 138 0.405103 5 O dyz 55 -0.393017 2 O dxz 51 -0.363680 2 O dyz 134 -0.261318 5 O dxx 139 0.234396 5 O dzz 57 0.219301 2 O dyz Vector 211 Occ=0.000000D+00 E= 6.863518D+00 MO Center= -8.2D-01, -1.4D+00, 5.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.603600 2 O dxz 55 -0.971011 2 O dxz 136 -0.764253 5 O dxz 51 -0.537371 2 O dyz 142 0.408265 5 O dxz 57 0.337208 2 O dyz 26 0.327676 1 C dxz 52 0.328682 2 O dzz 28 -0.299896 1 C dyz 48 0.285388 2 O dxy Vector 212 Occ=0.000000D+00 E= 6.910416D+00 MO Center= -3.5D-01, 2.3D+00, -2.2D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.390124 4 C dyy 126 -0.984016 5 O s 134 -0.914438 5 O dxx 112 -0.891422 4 C dxy 95 0.873186 4 C py 139 0.862092 5 O dzz 99 0.672633 4 C py 93 0.662946 4 C s 159 0.651043 6 N s 124 0.647085 5 O py Vector 213 Occ=0.000000D+00 E= 6.934432D+00 MO Center= -9.0D-01, -2.0D+00, 9.7D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.799823 2 O dyz 57 -1.224199 2 O dyz 49 0.721712 2 O dxz 28 -0.621121 1 C dyz 55 -0.481212 2 O dxz 26 -0.462044 1 C dxz 42 -0.337101 2 O pz 215 0.298101 9 H s 84 0.233155 3 N dxz 50 0.219753 2 O dyy Vector 214 Occ=0.000000D+00 E= 7.088736D+00 MO Center= -3.6D-01, 2.4D+00, -2.2D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.923502 5 O dyz 144 -1.428708 5 O dyz 115 -1.029787 4 C dyz 129 0.530552 5 O pz 136 -0.353285 5 O dxz 135 -0.336989 5 O dxy 171 0.272388 6 N dxz 142 0.264368 5 O dxz 141 0.258318 5 O dxy 225 0.242501 10 H s Vector 215 Occ=0.000000D+00 E= 7.175284D+00 MO Center= -9.0D-01, -2.0D+00, 9.6D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.564536 2 O s 40 1.880004 2 O px 27 -1.647299 1 C dyy 205 -1.622908 8 H s 184 1.416400 7 N s 25 1.063843 1 C dxy 47 -1.055166 2 O dxx 6 -1.029872 1 C s 58 -0.950023 2 O dzz 159 -0.907342 6 N s Vector 216 Occ=0.000000D+00 E= 7.296032D+00 MO Center= -6.8D-01, -3.2D-01, -2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.255236 5 O s 39 2.961265 2 O s 41 1.539710 2 O py 128 -1.510540 5 O py 159 -1.415012 6 N s 114 -1.369815 4 C dyy 24 -1.300476 1 C dxx 111 -1.278071 4 C dxx 6 -1.127398 1 C s 99 -1.131203 4 C py Vector 217 Occ=0.000000D+00 E= 7.308350D+00 MO Center= -3.5D-01, 2.4D+00, -2.2D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.620328 4 C dxy 135 -1.788164 5 O dxy 141 1.701139 5 O dxy 127 -0.986778 5 O px 184 -0.864731 7 N s 151 0.678438 6 N s 111 -0.672417 4 C dxx 159 0.599791 6 N s 64 -0.583032 3 N s 169 0.573337 6 N dxx Vector 218 Occ=0.000000D+00 E= 7.365176D+00 MO Center= -6.1D-01, 1.6D-01, -6.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.964605 5 O s 39 5.642184 2 O s 99 2.826363 4 C py 12 2.664639 1 C py 114 2.673403 4 C dyy 128 2.537169 5 O py 184 -1.787044 7 N s 24 -1.526742 1 C dxx 93 1.518446 4 C s 6 -1.443448 1 C s Vector 219 Occ=0.000000D+00 E= 7.445150D+00 MO Center= -8.9D-01, -1.8D+00, 7.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.235227 7 N s 159 -2.750464 6 N s 126 2.688222 5 O s 101 2.517374 4 C s 41 -2.377725 2 O py 54 -2.263457 2 O dxy 11 -2.208146 1 C px 14 -2.155446 1 C s 184 2.097323 7 N s 48 1.965821 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.784733D+00 MO Center= -2.7D-01, -7.8D-01, 5.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.175324 1 C s 6 5.560133 1 C s 97 3.531241 4 C s 18 -3.075057 1 C dxx 23 -3.075791 1 C dzz 21 -3.041183 1 C dyy 24 -2.953789 1 C dxx 27 -2.933097 1 C dyy 29 -2.889521 1 C dzz 93 1.788503 4 C s Vector 221 Occ=0.000000D+00 E= 8.874874D+00 MO Center= -1.3D-01, 1.1D+00, -9.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.033863 4 C s 93 5.450439 4 C s 159 -3.593966 6 N s 114 -3.198662 4 C dyy 188 3.104286 7 N s 108 -3.053291 4 C dyy 110 -3.013760 4 C dzz 105 -2.985355 4 C dxx 116 -2.839910 4 C dzz 111 -2.786002 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273327D+01 MO Center= 1.0D+00, -2.0D-01, 2.0D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.210091 7 N s 155 -6.013154 6 N s 188 -5.037069 7 N s 180 4.891357 7 N s 159 4.500053 6 N s 151 -3.866710 6 N s 14 2.721192 1 C s 197 -2.495382 7 N dzz 192 -2.482250 7 N dxx 101 -2.425029 4 C s Vector 223 Occ=0.000000D+00 E= 1.281233D+01 MO Center= -9.5D-01, 1.6D-01, -1.6D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.562267 3 N s 64 6.403575 3 N s 81 -3.257535 3 N dzz 79 -3.210195 3 N dyy 76 -3.181730 3 N dxx 82 -3.021784 3 N dxx 85 -2.931227 3 N dyy 87 -2.783546 3 N dzz 72 -2.055133 3 N s 60 -1.873005 3 N s Vector 224 Occ=0.000000D+00 E= 1.288131D+01 MO Center= 9.9D-01, 3.7D-02, 1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.218999 6 N s 151 5.179318 6 N s 180 4.610306 7 N s 184 3.902071 7 N s 166 -2.524871 6 N dyy 168 -2.479980 6 N dzz 163 -2.439639 6 N dxx 172 -2.145177 6 N dyy 195 -2.132935 7 N dyy 169 -2.073334 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.767293D+01 MO Center= -8.5D-01, -1.5D+00, 5.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.149869 2 O s 39 6.121646 2 O s 47 -3.104149 2 O dxx 50 -3.095198 2 O dyy 52 -3.110650 2 O dzz 122 2.875823 5 O s 56 -2.631521 2 O dyy 53 -2.600378 2 O dxx 58 -2.609965 2 O dzz 43 -2.565489 2 O s Vector 226 Occ=0.000000D+00 E= 1.777592D+01 MO Center= -4.3D-01, 1.8D+00, -1.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.937707 5 O s 122 6.914780 5 O s 39 -3.303642 2 O s 137 -3.116797 5 O dyy 134 -3.095798 5 O dxx 139 -3.102418 5 O dzz 99 -2.997950 4 C py 140 -2.765033 5 O dxx 145 -2.752438 5 O dzz 155 -2.733307 6 N s Vector 227 Occ=0.000000D+00 E= 3.578631D+01 MO Center= -1.1D-01, 1.2D+00, -9.8D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.445569 4 C s 93 5.108036 4 C s 89 -4.519353 4 C s 159 -4.016632 6 N s 111 -3.359434 4 C dxx 116 -3.359455 4 C dzz 114 -3.266211 4 C dyy 188 3.247441 7 N s 110 -2.847004 4 C dzz 105 -2.755196 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.587392D+01 MO Center= -2.8D-01, -8.9D-01, 6.2D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.787229 1 C s 6 5.276676 1 C s 2 -4.531295 1 C s 97 3.427344 4 C s 29 -3.329609 1 C dzz 27 -3.233275 1 C dyy 24 -3.159679 1 C dxx 23 -2.857580 1 C dzz 18 -2.739790 1 C dxx 21 -2.725782 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.024976D+01 MO Center= 7.2D-01, -3.3D-01, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.884390 7 N s 180 4.242623 7 N s 188 -3.680215 7 N s 176 -3.522681 7 N s 68 3.222184 3 N s 155 3.184884 6 N s 151 2.654518 6 N s 201 -2.188628 7 N dyy 147 -2.132289 6 N s 203 -2.126078 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.118274D+01 MO Center= 7.0D-01, 2.6D-02, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.044957 6 N s 184 -7.027578 7 N s 188 5.259055 7 N s 159 -4.766793 6 N s 68 4.164697 3 N s 147 -3.107653 6 N s 151 3.013671 6 N s 180 -2.823307 7 N s 176 2.714591 7 N s 101 2.590234 4 C s Vector 231 Occ=0.000000D+00 E= 5.131949D+01 MO Center= -3.7D-01, 3.0D-01, -7.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.864885 3 N s 155 -4.706344 6 N s 64 4.090003 3 N s 159 4.105928 6 N s 60 -3.789613 3 N s 72 -2.856253 3 N s 82 -2.835796 3 N dxx 85 -2.674444 3 N dyy 151 -2.649168 6 N s 87 -2.486295 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.706947D+01 MO Center= -5.8D-01, 6.8D-01, -1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.793702 5 O s 122 4.023452 5 O s 39 3.528857 2 O s 118 -3.411623 5 O s 35 3.299534 2 O s 31 -2.686553 2 O s 117 2.135110 5 O s 140 -2.009503 5 O dxx 145 -2.006831 5 O dzz 143 -1.949711 5 O dyy Vector 233 Occ=0.000000D+00 E= 6.742199D+01 MO Center= -7.1D-01, -4.0D-01, -2.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.927445 2 O s 126 -5.781659 5 O s 35 4.022128 2 O s 31 -3.440055 2 O s 184 -3.119912 7 N s 122 -2.995171 5 O s 118 2.699776 5 O s 99 2.673247 4 C py 155 2.571128 6 N s 30 2.141418 2 O s center of mass -------------- x = -0.19968223 y = 0.11286041 z = 0.01500410 moments of inertia (a.u.) ------------------ 796.488251665411 -68.664709789928 -28.181777896643 -68.664709789928 248.389806701933 61.850093539509 -28.181777896643 61.850093539509 1025.181626570112 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.035730 5.162860 5.162860 -10.361450 1 0 1 0 -1.328078 -2.792803 -2.792803 4.257527 1 0 0 1 0.121414 -0.417693 -0.417693 0.956801 2 2 0 0 -25.486882 -80.483307 -80.483307 135.479731 2 1 1 0 2.358068 -17.454834 -17.454834 37.267736 2 1 0 1 -0.071383 -7.545790 -7.545790 15.020198 2 0 2 0 -32.974143 -221.703854 -221.703854 410.433565 2 0 1 1 0.223365 16.191763 16.191763 -32.160161 2 0 0 2 -30.190402 -17.693005 -17.693005 5.195608 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 15.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.547249 -1.850027 0.130602 0.000294 -0.005082 -0.000779 2 O -1.737095 -4.057667 0.196819 0.003380 0.004025 0.000306 3 N -1.881277 0.312696 -0.308224 0.001528 -0.001565 -0.001192 4 C -0.195127 2.353210 -0.198232 -0.000514 0.000738 -0.000462 5 O -0.666625 4.572504 -0.427653 -0.000842 0.000397 0.000865 6 N 2.042624 1.145808 0.256168 -0.001596 -0.000534 -0.000139 7 N 1.818503 -1.454002 0.452891 -0.002831 0.003287 0.001107 8 H -0.536139 -5.382774 0.545656 -0.001108 -0.002116 0.000160 9 H -3.764602 0.531178 -0.400134 0.000377 0.002091 0.000683 10 H 3.764355 1.939817 0.257890 0.001312 -0.001239 -0.000550 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 13.46 | ---------------------------------------- | WALL | 0.01 | 13.48 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 15 -392.70880409 -5.6D-04 0.00275 0.00084 0.03325 0.11820 1678.0 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.32757 -0.00275 2 Stretch 1 3 1.36458 0.00089 3 Stretch 1 7 1.28073 -0.00209 4 Stretch 2 8 0.96419 0.00085 5 Stretch 3 4 1.40196 -0.00083 6 Stretch 3 9 1.00447 -0.00017 7 Stretch 4 5 1.20673 0.00047 8 Stretch 4 6 1.36686 -0.00020 9 Stretch 6 7 1.38478 -0.00105 10 Stretch 6 10 1.00332 0.00067 11 Bend 1 2 8 109.41558 0.00215 12 Bend 1 3 4 108.03798 0.00032 13 Bend 1 3 9 128.17428 0.00081 14 Bend 1 7 6 103.66662 0.00135 15 Bend 2 1 3 119.81268 0.00022 16 Bend 2 1 7 127.16283 0.00078 17 Bend 3 1 7 113.02366 -0.00100 18 Bend 3 4 5 127.86450 0.00006 19 Bend 3 4 6 101.45842 -0.00085 20 Bend 4 3 9 123.01265 -0.00118 21 Bend 4 6 7 113.79252 0.00018 22 Bend 4 6 10 126.23626 0.00068 23 Bend 5 4 6 130.67318 0.00080 24 Bend 7 6 10 119.58790 -0.00085 25 Torsion 1 3 4 5 -178.09044 0.00022 26 Torsion 1 3 4 6 1.24856 0.00016 27 Torsion 1 7 6 4 -0.22057 0.00034 28 Torsion 1 7 6 10 -173.55223 0.00013 29 Torsion 2 1 3 4 178.13315 -0.00026 30 Torsion 2 1 3 9 8.10550 0.00018 31 Torsion 2 1 7 6 -178.58344 0.00010 32 Torsion 3 1 2 8 -179.25979 0.00021 33 Torsion 3 1 7 6 1.08126 -0.00023 34 Torsion 3 4 6 7 -0.65759 -0.00033 35 Torsion 3 4 6 10 172.15046 -0.00023 36 Torsion 4 3 1 7 -1.55888 0.00003 37 Torsion 5 4 3 9 -7.43367 0.00004 38 Torsion 5 4 6 7 178.65437 -0.00039 39 Torsion 5 4 6 10 -8.53757 -0.00029 40 Torsion 6 4 3 9 171.90534 -0.00002 41 Torsion 7 1 2 8 0.38454 -0.00013 42 Torsion 7 1 3 9 -171.58653 0.00048 Restricting large step in mode 1 eval= 1.9D-05 step=-2.7D+00 new=-3.0D-01 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 1679.3 Time prior to 1st pass: 1679.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7071787858 -6.96D+02 6.72D-04 1.05D-02 1686.2 d= 0,ls=0.0,diis 2 -392.7086170657 -1.44D-03 9.73D-05 2.79D-04 1693.2 d= 0,ls=0.0,diis 3 -392.7086707338 -5.37D-05 2.97D-05 8.99D-05 1700.0 d= 0,ls=0.0,diis 4 -392.7086790560 -8.32D-06 1.27D-05 1.33D-05 1707.2 d= 0,ls=0.0,diis 5 -392.7086804686 -1.41D-06 3.59D-06 1.78D-06 1715.4 d= 0,ls=0.0,diis 6 -392.7086806393 -1.71D-07 1.41D-06 2.00D-07 1722.5 Total DFT energy = -392.708680639326 One electron energy = -1134.855930569371 Coulomb energy = 489.089665312095 Exchange-Corr. energy = -49.825338304583 Nuclear repulsion energy = 302.882922922533 Numeric. integr. density = 51.999986857092 Total iterative time = 43.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970541D+01 MO Center= -9.3D-01, -2.1D+00, 1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553996 2 O s 31 0.464389 2 O s 39 0.025378 2 O s Vector 2 Occ=2.000000D+00 E=-1.960216D+01 MO Center= -3.4D-01, 2.4D+00, -2.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553998 5 O s 118 0.464462 5 O s 126 0.029550 5 O s Vector 3 Occ=2.000000D+00 E=-1.482395D+01 MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560329 6 N s 147 0.458886 6 N s 155 0.039312 6 N s Vector 4 Occ=2.000000D+00 E=-1.481930D+01 MO Center= -1.0D+00, 1.6D-01, -1.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560311 3 N s 60 0.458899 3 N s 68 0.037801 3 N s Vector 5 Occ=2.000000D+00 E=-1.479235D+01 MO Center= 9.6D-01, -7.8D-01, 2.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560344 7 N s 176 0.458860 7 N s 184 0.041098 7 N s 188 -0.029032 7 N s Vector 6 Occ=2.000000D+00 E=-1.069533D+01 MO Center= -3.0D-01, -9.8D-01, 8.7D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566474 1 C s 2 0.453225 1 C s 10 0.069512 1 C s 6 0.028187 1 C s Vector 7 Occ=2.000000D+00 E=-1.069108D+01 MO Center= -1.0D-01, 1.2D+00, -1.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566508 4 C s 89 0.453283 4 C s 97 0.068698 4 C s 93 0.026732 4 C s Vector 8 Occ=2.000000D+00 E=-1.264009D+00 MO Center= -4.9D-01, -1.4D+00, 1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.415210 2 O s 39 0.255352 2 O s 6 0.211868 1 C s 64 0.144531 3 N s 31 -0.141748 2 O s 180 0.137061 7 N s 151 0.118535 6 N s 10 0.096741 1 C s 30 -0.091245 2 O s 2 -0.088747 1 C s Vector 9 Occ=2.000000D+00 E=-1.209528D+00 MO Center= -8.0D-02, 1.8D-01, 5.3D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.259405 2 O s 151 -0.238689 6 N s 122 -0.217774 5 O s 93 -0.211131 4 C s 39 0.189498 2 O s 64 -0.171694 3 N s 126 -0.165755 5 O s 180 -0.140967 7 N s 97 -0.095311 4 C s 89 0.089599 4 C s Vector 10 Occ=2.000000D+00 E=-1.145691D+00 MO Center= -3.7D-02, 1.2D+00, -8.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.401180 5 O s 126 0.269143 5 O s 180 -0.197480 7 N s 151 -0.157855 6 N s 118 -0.138199 5 O s 93 0.119633 4 C s 35 0.118442 2 O s 95 0.113298 4 C py 91 0.095867 4 C py 124 -0.090172 5 O py Vector 11 Occ=2.000000D+00 E=-1.047110D+00 MO Center= -3.4D-01, 1.2D-01, -3.8D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.419719 3 N s 151 -0.233075 6 N s 68 0.185232 3 N s 180 -0.173410 7 N s 60 -0.144337 3 N s 155 -0.121050 6 N s 184 -0.096242 7 N s 59 -0.092982 3 N s 147 0.081999 6 N s 7 -0.075023 1 C px Vector 12 Occ=2.000000D+00 E=-9.411021D-01 MO Center= 5.3D-01, 4.2D-03, 1.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.304147 6 N s 180 -0.295667 7 N s 6 -0.216304 1 C s 122 -0.140662 5 O s 155 0.140504 6 N s 93 0.134461 4 C s 184 -0.119203 7 N s 35 0.113149 2 O s 147 -0.102165 6 N s 176 0.099834 7 N s Vector 13 Occ=2.000000D+00 E=-7.757861D-01 MO Center= -2.3D-01, -4.8D-01, 3.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.205153 4 C s 37 0.189734 2 O py 66 -0.155557 3 N py 6 0.147841 1 C s 7 -0.133051 1 C px 152 0.132966 6 N px 33 0.127891 2 O py 41 0.123763 2 O py 151 0.113567 6 N s 225 0.111470 10 H s Vector 14 Occ=2.000000D+00 E=-7.558762D-01 MO Center= -2.7D-01, -1.1D-01, 7.5D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.229919 1 C s 180 -0.165591 7 N s 93 0.163919 4 C s 65 0.160927 3 N px 215 -0.147670 9 H s 64 -0.140536 3 N s 152 -0.136666 6 N px 37 0.134372 2 O py 68 -0.115343 3 N s 214 -0.112212 9 H s Vector 15 Occ=2.000000D+00 E=-6.638993D-01 MO Center= -2.8D-01, -4.3D-01, 3.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.194613 1 C py 66 -0.154811 3 N py 182 0.147862 7 N py 93 -0.146855 4 C s 153 -0.145098 6 N py 65 0.128261 3 N px 4 0.126154 1 C py 37 -0.125807 2 O py 126 0.119633 5 O s 215 -0.119065 9 H s Vector 16 Occ=2.000000D+00 E=-6.355039D-01 MO Center= -1.0D-01, -6.3D-01, 7.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.213860 2 O py 153 -0.160639 6 N py 66 0.149743 3 N py 33 0.143783 2 O py 41 0.142253 2 O py 205 -0.131802 8 H s 8 -0.124036 1 C py 93 0.117843 4 C s 94 -0.109258 4 C px 6 -0.107570 1 C s Vector 17 Occ=2.000000D+00 E=-6.034406D-01 MO Center= -7.5D-02, 1.9D-01, -1.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.178448 6 N px 65 0.168803 3 N px 215 -0.133770 9 H s 9 -0.130867 1 C pz 94 -0.128750 4 C px 225 0.128231 10 H s 96 -0.123456 4 C pz 148 0.120012 6 N px 61 0.112837 3 N px 67 -0.108567 3 N pz Vector 18 Occ=2.000000D+00 E=-5.886538D-01 MO Center= -5.1D-02, 6.2D-02, 1.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.158754 6 N px 94 -0.146509 4 C px 65 0.143917 3 N px 9 0.137094 1 C pz 67 0.132621 3 N pz 38 0.131910 2 O pz 154 0.115612 6 N pz 42 0.113072 2 O pz 225 0.110999 10 H s 71 0.105278 3 N pz Vector 19 Occ=2.000000D+00 E=-5.341340D-01 MO Center= -5.2D-01, 4.4D-01, -5.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.249906 5 O s 36 0.244768 2 O px 124 0.235837 5 O py 122 0.194027 5 O s 40 0.189174 2 O px 32 0.166888 2 O px 120 0.166782 5 O py 39 -0.162568 2 O s 95 -0.162256 4 C py 128 0.150111 5 O py Vector 20 Occ=2.000000D+00 E=-5.161904D-01 MO Center= -4.0D-01, -8.3D-02, 1.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.206228 2 O pz 42 0.181686 2 O pz 36 -0.173979 2 O px 124 0.147118 5 O py 34 0.137498 2 O pz 40 -0.136706 2 O px 96 -0.127153 4 C pz 125 -0.127585 5 O pz 126 0.126767 5 O s 39 0.121218 2 O s Vector 21 Occ=2.000000D+00 E=-5.079808D-01 MO Center= -4.3D-01, -3.0D-01, -1.2D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.218665 2 O pz 42 0.191008 2 O pz 36 0.178359 2 O px 39 -0.148932 2 O s 124 -0.149677 5 O py 34 0.146225 2 O pz 40 0.137502 2 O px 96 -0.128750 4 C pz 32 0.121798 2 O px 126 -0.121242 5 O s Vector 22 Occ=2.000000D+00 E=-4.292856D-01 MO Center= 2.3D-01, 3.9D-01, 5.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 183 -0.227455 7 N pz 125 0.214621 5 O pz 187 -0.188036 7 N pz 129 0.182225 5 O pz 154 -0.180289 6 N pz 158 -0.152798 6 N pz 38 0.150624 2 O pz 179 -0.147654 7 N pz 121 0.143722 5 O pz 42 0.139135 2 O pz Vector 23 Occ=2.000000D+00 E=-4.262678D-01 MO Center= 7.5D-01, -2.9D-01, 1.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.254085 7 N px 180 0.247591 7 N s 185 0.213788 7 N px 184 0.210963 7 N s 177 0.178318 7 N px 182 -0.173303 7 N py 186 -0.152703 7 N py 6 -0.139117 1 C s 151 -0.126812 6 N s 123 0.122516 5 O px Vector 24 Occ=2.000000D+00 E=-3.939250D-01 MO Center= -5.2D-01, 1.0D-01, -8.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.323091 3 N pz 71 0.299596 3 N pz 63 0.207920 3 N pz 38 -0.172359 2 O pz 154 -0.172303 6 N pz 42 -0.162057 2 O pz 158 -0.159158 6 N pz 125 -0.135980 5 O pz 129 -0.118273 5 O pz 34 -0.115234 2 O pz Vector 25 Occ=2.000000D+00 E=-3.564193D-01 MO Center= -1.3D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.363942 5 O px 127 0.331064 5 O px 119 0.247100 5 O px 159 -0.145893 6 N s 184 -0.143624 7 N s 112 0.142592 4 C dxy 66 0.128095 3 N py 182 0.106301 7 N py 153 -0.093266 6 N py 152 0.089620 6 N px Vector 26 Occ=2.000000D+00 E=-2.914499D-01 MO Center= 3.0D-01, 3.0D-01, 5.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.246042 6 N pz 154 0.236993 6 N pz 183 -0.226441 7 N pz 187 -0.223220 7 N pz 125 -0.215824 5 O pz 129 -0.200207 5 O pz 9 -0.162829 1 C pz 13 -0.154369 1 C pz 150 0.154802 6 N pz 179 -0.149237 7 N pz Vector 27 Occ=0.000000D+00 E=-1.171936D-02 MO Center= -6.5D-01, -2.3D+00, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.847316 4 C s 207 -1.739490 8 H s 188 1.546896 7 N s 16 -1.492828 1 C py 14 -1.426932 1 C s 72 1.249635 3 N s 217 -0.941871 9 H s 103 -0.606633 4 C py 227 -0.451541 10 H s 73 -0.410116 3 N px Vector 28 Occ=0.000000D+00 E= 6.567558D-03 MO Center= 2.9D-01, -3.7D-01, 7.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.597374 8 H s 227 -1.490531 10 H s 217 -1.321930 9 H s 16 1.062690 1 C py 188 1.013799 7 N s 160 0.700887 6 N px 161 0.530628 6 N py 226 -0.521499 10 H s 73 -0.478018 3 N px 130 0.442129 5 O s Vector 29 Occ=0.000000D+00 E= 1.167540D-02 MO Center= 1.7D-01, 4.4D-01, -5.8D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.155586 9 H s 227 -2.142208 10 H s 188 1.946890 7 N s 14 -1.599058 1 C s 101 1.551713 4 C s 160 1.464496 6 N px 159 -1.445574 6 N s 73 1.411128 3 N px 16 -0.959319 1 C py 102 0.717641 4 C px Vector 30 Occ=0.000000D+00 E= 4.088833D-02 MO Center= -2.5D-01, -4.3D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.646808 1 C pz 73 1.213066 3 N px 72 1.025563 3 N s 104 0.963234 4 C pz 160 0.720359 6 N px 216 0.702007 9 H s 14 -0.660851 1 C s 75 -0.620127 3 N pz 10 -0.502984 1 C s 226 -0.420523 10 H s Vector 31 Occ=0.000000D+00 E= 5.163592D-02 MO Center= -1.3D-01, -4.0D-02, 3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.361581 1 C s 101 4.976378 4 C s 72 -3.291888 3 N s 188 -3.195331 7 N s 97 1.832441 4 C s 10 1.793440 1 C s 227 -1.604253 10 H s 217 -1.588595 9 H s 159 -1.556045 6 N s 130 -1.381702 5 O s Vector 32 Occ=0.000000D+00 E= 5.990440D-02 MO Center= -1.2D+00, 7.6D-01, -1.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.691411 4 C s 103 -3.612247 4 C py 16 -2.914052 1 C py 159 -2.725510 6 N s 15 -2.462289 1 C px 72 -2.463157 3 N s 43 -2.128382 2 O s 130 2.076157 5 O s 207 -1.903153 8 H s 188 1.465558 7 N s Vector 33 Occ=0.000000D+00 E= 6.218650D-02 MO Center= 4.3D-01, -2.9D-01, 1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.903226 7 N s 15 -4.217750 1 C px 159 -2.731109 6 N s 16 2.210986 1 C py 72 -2.169533 3 N s 101 1.692513 4 C s 102 1.620729 4 C px 130 -1.621383 5 O s 217 -1.623196 9 H s 103 1.401652 4 C py Vector 34 Occ=0.000000D+00 E= 7.031441D-02 MO Center= 2.2D-01, -3.5D-01, 7.6D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.762434 1 C s 13 -0.660340 1 C pz 191 0.536087 7 N pz 101 0.520294 4 C s 104 -0.416682 4 C pz 72 -0.401668 3 N s 130 -0.375158 5 O s 187 0.366109 7 N pz 16 0.328006 1 C py 103 0.321784 4 C py Vector 35 Occ=0.000000D+00 E= 8.285490D-02 MO Center= -3.3D-01, 3.5D-01, -9.0D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.959603 1 C pz 104 -1.502276 4 C pz 159 1.122305 6 N s 160 -0.988537 6 N px 191 -0.706347 7 N pz 73 -0.685308 3 N px 188 -0.645714 7 N s 216 -0.555658 9 H s 226 0.516849 10 H s 100 0.496270 4 C pz Vector 36 Occ=0.000000D+00 E= 9.002246D-02 MO Center= -3.0D-01, 9.1D-01, -2.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.988824 4 C pz 14 1.363430 1 C s 17 -1.286719 1 C pz 101 -1.289456 4 C s 159 0.846142 6 N s 162 -0.818253 6 N pz 103 0.763670 4 C py 133 -0.677322 5 O pz 191 0.615980 7 N pz 188 -0.568032 7 N s Vector 37 Occ=0.000000D+00 E= 9.640332D-02 MO Center= 2.1D-02, -8.3D-01, 3.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.006875 7 N s 72 6.727600 3 N s 14 5.167628 1 C s 16 -4.561636 1 C py 159 4.441967 6 N s 207 -3.784439 8 H s 101 -3.682114 4 C s 103 3.443781 4 C py 43 -3.105733 2 O s 102 2.909966 4 C px Vector 38 Occ=0.000000D+00 E= 1.091541D-01 MO Center= -1.5D-01, 9.4D-01, -1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.481646 6 N s 14 8.338370 1 C s 101 -7.603341 4 C s 102 -6.506377 4 C px 72 -3.537671 3 N s 217 -3.106981 9 H s 227 3.105575 10 H s 103 2.993856 4 C py 188 -2.628026 7 N s 15 -2.368899 1 C px Vector 39 Occ=0.000000D+00 E= 1.177338D-01 MO Center= 1.1D-01, -9.4D-01, 1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.295159 4 C s 14 -17.390289 1 C s 188 12.080238 7 N s 16 -10.645069 1 C py 159 -8.733938 6 N s 103 -7.840591 4 C py 207 -3.232977 8 H s 190 2.765515 7 N py 74 -2.746096 3 N py 161 2.691465 6 N py Vector 40 Occ=0.000000D+00 E= 1.363393D-01 MO Center= 1.2D-01, 1.6D-01, 1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 1.366464 3 N pz 97 -1.315277 4 C s 10 -1.036802 1 C s 162 -0.949665 6 N pz 14 -0.808791 1 C s 73 0.779702 3 N px 101 -0.676178 4 C s 72 0.666972 3 N s 68 0.593300 3 N s 191 -0.546532 7 N pz Vector 41 Occ=0.000000D+00 E= 1.399893D-01 MO Center= -2.5D+00, 2.0D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.671758 6 N s 14 9.621462 1 C s 101 -7.724750 4 C s 16 7.475063 1 C py 188 -6.131127 7 N s 73 -5.663116 3 N px 217 -4.825778 9 H s 72 -4.375046 3 N s 103 3.559099 4 C py 190 -2.897831 7 N py Vector 42 Occ=0.000000D+00 E= 1.438316D-01 MO Center= 9.6D-01, 3.8D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.983008 7 N s 159 7.378557 6 N s 14 -6.608860 1 C s 161 -5.393477 6 N py 190 -4.148839 7 N py 101 4.106953 4 C s 160 -3.297937 6 N px 72 -2.710825 3 N s 227 2.276375 10 H s 74 -1.876185 3 N py Vector 43 Occ=0.000000D+00 E= 1.535437D-01 MO Center= 1.8D+00, 5.6D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.329485 7 N s 159 -5.997233 6 N s 160 -4.501286 6 N px 190 3.776323 7 N py 227 3.529826 10 H s 73 -3.345647 3 N px 101 -3.202339 4 C s 161 2.171526 6 N py 97 -1.964641 4 C s 216 -1.715162 9 H s Vector 44 Occ=0.000000D+00 E= 1.724353D-01 MO Center= -3.5D-01, -1.2D+00, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.663456 4 C s 16 -12.104700 1 C py 14 -9.456162 1 C s 159 -6.291070 6 N s 10 5.308719 1 C s 103 -5.036185 4 C py 188 4.369730 7 N s 207 -4.066150 8 H s 190 3.569949 7 N py 160 -2.544428 6 N px Vector 45 Occ=0.000000D+00 E= 1.857858D-01 MO Center= 4.0D-01, -5.1D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.424721 4 C s 101 -3.203188 4 C s 188 2.645670 7 N s 15 2.590207 1 C px 189 -2.433072 7 N px 103 2.206407 4 C py 160 2.152081 6 N px 190 2.049884 7 N py 72 1.932925 3 N s 43 1.903943 2 O s Vector 46 Occ=0.000000D+00 E= 1.986189D-01 MO Center= -1.5D-01, 3.4D-01, 8.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.861797 4 C s 72 -4.121995 3 N s 16 -3.688925 1 C py 14 -3.596740 1 C s 97 3.214175 4 C s 159 -2.821357 6 N s 103 -2.476957 4 C py 74 -1.842200 3 N py 75 -1.847770 3 N pz 73 -1.746757 3 N px Vector 47 Occ=0.000000D+00 E= 2.023906D-01 MO Center= 1.2D-01, 7.1D-03, -8.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.014092 4 C s 159 -7.450796 6 N s 72 -6.475267 3 N s 16 -5.758848 1 C py 103 -4.202722 4 C py 14 -4.112278 1 C s 97 3.981277 4 C s 188 2.460659 7 N s 43 -1.868255 2 O s 162 1.830001 6 N pz Vector 48 Occ=0.000000D+00 E= 2.074698D-01 MO Center= 5.3D-01, -8.4D-01, 4.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.922734 4 C s 191 2.644424 7 N pz 14 -2.592723 1 C s 16 -2.421196 1 C py 162 -1.883117 6 N pz 75 1.079461 3 N pz 103 -1.036158 4 C py 17 -0.886716 1 C pz 74 -0.876082 3 N py 10 -0.737823 1 C s Vector 49 Occ=0.000000D+00 E= 2.179256D-01 MO Center= 1.4D-01, -1.0D+00, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.492157 1 C s 72 -8.832182 3 N s 16 5.912878 1 C py 188 -4.326662 7 N s 10 3.958871 1 C s 97 3.823714 4 C s 101 -3.197037 4 C s 206 2.956854 8 H s 159 -2.523514 6 N s 43 -1.840319 2 O s Vector 50 Occ=0.000000D+00 E= 2.297237D-01 MO Center= -5.1D-01, 7.5D-02, -1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.228313 1 C s 16 5.388167 1 C py 74 5.307940 3 N py 15 -3.875499 1 C px 102 3.484737 4 C px 101 -3.305399 4 C s 190 -3.038257 7 N py 160 2.771075 6 N px 159 -2.327236 6 N s 161 -2.303758 6 N py Vector 51 Occ=0.000000D+00 E= 2.427909D-01 MO Center= -2.0D-01, -4.2D-01, -3.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.138163 6 N s 101 -11.741388 4 C s 14 9.198609 1 C s 72 -8.657815 3 N s 16 7.650656 1 C py 190 -6.118737 7 N py 188 -4.371281 7 N s 74 4.009994 3 N py 43 -3.751623 2 O s 15 -3.588257 1 C px Vector 52 Occ=0.000000D+00 E= 2.484167D-01 MO Center= -1.2D-01, -9.6D-01, 9.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.273528 1 C s 16 7.809599 1 C py 101 -7.647668 4 C s 188 6.428906 7 N s 161 6.331852 6 N py 10 5.744709 1 C s 159 -5.463682 6 N s 72 -4.932402 3 N s 73 -3.063154 3 N px 15 2.864298 1 C px Vector 53 Occ=0.000000D+00 E= 2.498246D-01 MO Center= -6.3D-01, -1.2D+00, 9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.735948 1 C pz 46 -1.982331 2 O pz 191 -1.634418 7 N pz 14 1.397357 1 C s 75 -1.381661 3 N pz 101 -1.373125 4 C s 73 -1.067456 3 N px 159 0.926640 6 N s 72 -0.905660 3 N s 16 0.833505 1 C py Vector 54 Occ=0.000000D+00 E= 2.698481D-01 MO Center= -8.5D-02, 2.4D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.101365 1 C s 159 6.256572 6 N s 188 -5.899430 7 N s 73 -4.677500 3 N px 216 -4.269017 9 H s 74 3.852820 3 N py 10 3.656384 1 C s 226 -3.583038 10 H s 101 -3.076437 4 C s 97 2.207560 4 C s Vector 55 Occ=0.000000D+00 E= 2.824939D-01 MO Center= 1.4D-02, 2.5D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.191934 7 N s 14 -9.872359 1 C s 101 8.556274 4 C s 226 -4.594605 10 H s 43 4.116162 2 O s 160 4.118203 6 N px 74 -4.006128 3 N py 73 -3.922435 3 N px 161 3.860645 6 N py 216 -3.597213 9 H s Vector 56 Occ=0.000000D+00 E= 2.927992D-01 MO Center= -1.4D-02, 5.2D-02, 1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.005988 7 N s 72 -11.213577 3 N s 161 8.982680 6 N py 159 -8.268304 6 N s 216 6.583733 9 H s 73 6.065488 3 N px 101 -5.184225 4 C s 190 4.922632 7 N py 102 -4.645535 4 C px 14 4.485699 1 C s Vector 57 Occ=0.000000D+00 E= 3.047791D-01 MO Center= -6.3D-01, -4.0D-01, 1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 14.024092 6 N s 188 -8.193191 7 N s 72 5.577248 3 N s 101 -4.222898 4 C s 160 -3.496474 6 N px 45 -2.803866 2 O py 16 -2.569423 1 C py 206 -2.542649 8 H s 130 -2.237721 5 O s 189 2.119548 7 N px Vector 58 Occ=0.000000D+00 E= 3.171788D-01 MO Center= 2.9D-01, 3.6D-01, 6.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.065737 7 N s 159 -13.547890 6 N s 190 8.420976 7 N py 101 -6.310855 4 C s 160 -4.831864 6 N px 14 4.803494 1 C s 73 -3.771736 3 N px 226 3.512826 10 H s 103 3.454197 4 C py 206 3.416608 8 H s Vector 59 Occ=0.000000D+00 E= 3.203921D-01 MO Center= -3.4D-01, 1.7D+00, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.470683 7 N s 159 6.233830 6 N s 104 2.978849 4 C pz 190 -2.486045 7 N py 133 -2.467184 5 O pz 17 -2.330252 1 C pz 14 2.019973 1 C s 101 -1.799037 4 C s 161 -1.609994 6 N py 16 1.561173 1 C py Vector 60 Occ=0.000000D+00 E= 3.272855D-01 MO Center= -2.1D-01, 1.2D-01, -9.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.533002 3 N s 101 -11.112011 4 C s 14 10.810390 1 C s 73 8.281819 3 N px 160 6.245418 6 N px 103 5.156210 4 C py 188 -5.058860 7 N s 43 -4.620897 2 O s 206 4.629424 8 H s 97 -4.266596 4 C s Vector 61 Occ=0.000000D+00 E= 3.387972D-01 MO Center= -8.3D-02, 1.6D+00, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 22.565612 6 N s 188 -17.472931 7 N s 190 -6.482508 7 N py 161 -6.325323 6 N py 14 4.840391 1 C s 101 -4.697887 4 C s 102 -4.408396 4 C px 160 3.682895 6 N px 226 -3.251781 10 H s 131 3.077578 5 O px Vector 62 Occ=0.000000D+00 E= 3.447228D-01 MO Center= 2.4D-01, 1.5D+00, -9.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 34.237407 6 N s 188 -30.104630 7 N s 14 21.439154 1 C s 101 -21.499653 4 C s 103 10.422565 4 C py 16 9.652882 1 C py 190 -8.483772 7 N py 161 -7.779102 6 N py 97 -6.214805 4 C s 160 -5.714053 6 N px Vector 63 Occ=0.000000D+00 E= 3.638374D-01 MO Center= 1.2D-01, 4.3D-01, 5.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 26.570375 6 N s 188 -22.226559 7 N s 101 -19.983777 4 C s 14 17.538727 1 C s 16 14.890687 1 C py 72 -10.411099 3 N s 190 -10.228036 7 N py 161 -8.070242 6 N py 103 7.426059 4 C py 130 6.770917 5 O s Vector 64 Occ=0.000000D+00 E= 3.755521D-01 MO Center= -2.7D-01, -8.7D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.979494 2 O s 188 -11.575657 7 N s 101 -6.045101 4 C s 160 -6.013152 6 N px 159 5.655466 6 N s 97 -5.502460 4 C s 74 4.103424 3 N py 16 3.674967 1 C py 226 3.543622 10 H s 189 3.514759 7 N px Vector 65 Occ=0.000000D+00 E= 3.847943D-01 MO Center= -2.2D-01, -6.8D-01, 6.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.128071 4 C s 16 -11.038055 1 C py 159 -10.804854 6 N s 188 10.791609 7 N s 14 -8.196189 1 C s 43 -7.319395 2 O s 190 6.790338 7 N py 103 -6.113034 4 C py 10 5.566220 1 C s 160 -5.122725 6 N px Vector 66 Occ=0.000000D+00 E= 4.020020D-01 MO Center= -5.6D-01, 1.3D+00, -2.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.771956 5 O s 188 -9.260801 7 N s 74 -6.207311 3 N py 161 -4.960419 6 N py 97 -4.519626 4 C s 132 -4.040585 5 O py 159 3.891028 6 N s 45 -2.697434 2 O py 43 -2.651644 2 O s 101 -2.597899 4 C s Vector 67 Occ=0.000000D+00 E= 4.722403D-01 MO Center= -5.3D-01, -6.3D-02, 7.6D-03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.822436 4 C s 159 -6.503180 6 N s 216 5.700980 9 H s 16 -4.662197 1 C py 73 3.908190 3 N px 130 -3.640561 5 O s 14 -3.272617 1 C s 226 3.243980 10 H s 12 -3.190136 1 C py 188 3.117492 7 N s Vector 68 Occ=0.000000D+00 E= 5.032853D-01 MO Center= 5.3D-02, 4.5D-01, -2.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.987854 6 N s 188 -13.228770 7 N s 97 -11.852240 4 C s 101 -10.803687 4 C s 14 8.179155 1 C s 10 7.203233 1 C s 190 -5.697107 7 N py 130 4.870312 5 O s 16 4.090437 1 C py 226 -4.063761 10 H s Vector 69 Occ=0.000000D+00 E= 5.214437D-01 MO Center= -2.0D-01, -6.4D-01, 3.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.838943 6 N s 10 5.588941 1 C s 97 -4.888324 4 C s 188 -4.141755 7 N s 206 -3.466616 8 H s 16 -3.063330 1 C py 101 2.417043 4 C s 130 2.425966 5 O s 190 -2.248204 7 N py 43 -2.228866 2 O s Vector 70 Occ=0.000000D+00 E= 5.511367D-01 MO Center= 1.3D-02, -5.5D-01, 4.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.775422 1 C s 188 -6.030656 7 N s 97 4.449435 4 C s 43 -4.292488 2 O s 6 -3.488914 1 C s 14 3.326777 1 C s 160 3.113609 6 N px 101 2.844866 4 C s 24 -1.912738 1 C dxx 29 -1.872427 1 C dzz Vector 71 Occ=0.000000D+00 E= 5.596904D-01 MO Center= -2.0D-01, -3.2D-01, -3.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.901234 1 C s 97 12.668707 4 C s 72 -6.651586 3 N s 14 5.112775 1 C s 101 5.033850 4 C s 73 -4.968334 3 N px 184 -3.963322 7 N s 6 -3.752877 1 C s 11 3.687673 1 C px 93 -3.050951 4 C s Vector 72 Occ=0.000000D+00 E= 5.746512D-01 MO Center= -2.7D-01, -1.1D+00, 3.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -10.824311 3 N s 10 10.295220 1 C s 14 8.027902 1 C s 68 -5.305099 3 N s 16 5.112440 1 C py 206 4.644253 8 H s 97 4.603050 4 C s 12 4.013788 1 C py 74 3.812542 3 N py 216 3.212810 9 H s Vector 73 Occ=0.000000D+00 E= 6.039131D-01 MO Center= 2.7D-02, 1.2D-01, -3.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.937244 3 N s 10 -7.857967 1 C s 14 -7.654686 1 C s 188 6.923662 7 N s 68 5.592180 3 N s 16 -4.752842 1 C py 101 4.323416 4 C s 97 3.590107 4 C s 159 -3.520757 6 N s 190 3.367888 7 N py Vector 74 Occ=0.000000D+00 E= 6.101510D-01 MO Center= 3.0D-01, -2.4D-01, -2.1D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.592103 7 N s 72 5.119542 3 N s 99 4.896292 4 C py 68 4.776494 3 N s 130 -4.374429 5 O s 190 3.960429 7 N py 16 -3.677445 1 C py 43 -3.629428 2 O s 159 -3.579513 6 N s 206 3.520757 8 H s Vector 75 Occ=0.000000D+00 E= 6.232583D-01 MO Center= -2.0D-01, -6.7D-01, 8.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.106883 4 C s 159 -3.123941 6 N s 72 -2.848835 3 N s 188 2.216077 7 N s 101 2.065450 4 C s 10 1.340457 1 C s 99 -1.314685 4 C py 68 -1.265071 3 N s 13 1.237353 1 C pz 39 1.136016 2 O s Vector 76 Occ=0.000000D+00 E= 6.326608D-01 MO Center= -4.3D-02, -3.1D-01, 3.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.064405 4 C s 159 -10.041971 6 N s 188 9.328775 7 N s 10 -8.626344 1 C s 43 5.608400 2 O s 99 -5.552299 4 C py 160 5.189124 6 N px 155 -4.901893 6 N s 72 -4.358029 3 N s 68 -4.335188 3 N s Vector 77 Occ=0.000000D+00 E= 6.553067D-01 MO Center= -2.8D-01, 6.6D-01, -9.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.055144 6 N s 216 7.251698 9 H s 72 -6.412319 3 N s 73 5.607463 3 N px 226 -5.364377 10 H s 102 -5.040344 4 C px 101 -4.413500 4 C s 161 4.069719 6 N py 97 -3.693677 4 C s 98 -3.594483 4 C px Vector 78 Occ=0.000000D+00 E= 6.643291D-01 MO Center= -9.0D-04, -2.1D-01, 1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.492885 4 C s 11 -6.298629 1 C px 72 -5.798132 3 N s 184 5.270546 7 N s 188 3.420884 7 N s 43 -3.386719 2 O s 93 -3.016803 4 C s 39 -2.696608 2 O s 74 2.474018 3 N py 130 -2.462752 5 O s Vector 79 Occ=0.000000D+00 E= 6.944886D-01 MO Center= -1.2D-01, -3.4D-01, 2.9D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.833399 6 N s 102 -1.810256 4 C px 98 -1.797829 4 C px 72 -1.765945 3 N s 226 -1.699438 10 H s 74 -1.493532 3 N py 216 1.433092 9 H s 184 -1.260775 7 N s 161 1.194978 6 N py 100 1.140336 4 C pz Vector 80 Occ=0.000000D+00 E= 7.212804D-01 MO Center= -5.8D-01, 3.7D-01, -9.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.405262 3 N s 155 -5.219961 6 N s 101 -4.865264 4 C s 12 -4.703499 1 C py 73 4.350650 3 N px 159 -4.127656 6 N s 69 3.582392 3 N px 98 3.362376 4 C px 43 -3.116530 2 O s 10 -3.053128 1 C s Vector 81 Occ=0.000000D+00 E= 7.249342D-01 MO Center= 1.4D-01, 6.3D-01, 2.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.247870 4 C s 14 -2.821072 1 C s 97 2.359293 4 C s 130 -2.217700 5 O s 99 1.776720 4 C py 72 -1.604498 3 N s 16 -1.423298 1 C py 160 -1.174486 6 N px 126 -1.147632 5 O s 98 -1.109509 4 C px Vector 82 Occ=0.000000D+00 E= 7.317330D-01 MO Center= -1.3D-01, 1.4D-01, -1.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -6.381035 3 N s 14 5.880355 1 C s 97 5.209107 4 C s 98 -5.014418 4 C px 184 4.715420 7 N s 10 4.059093 1 C s 160 -3.703577 6 N px 12 -3.379439 1 C py 43 -3.326884 2 O s 161 2.883098 6 N py Vector 83 Occ=0.000000D+00 E= 7.332193D-01 MO Center= -1.2D-01, 4.6D-01, -1.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -11.525102 4 C s 14 10.891370 1 C s 99 -7.745911 4 C py 130 7.543140 5 O s 97 -6.624424 4 C s 16 5.145349 1 C py 126 3.669060 5 O s 103 3.599100 4 C py 132 -3.407400 5 O py 10 -3.208660 1 C s Vector 84 Occ=0.000000D+00 E= 7.703480D-01 MO Center= 2.0D-01, 5.0D-01, 1.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.038834 6 N s 101 -5.470965 4 C s 155 -5.371131 6 N s 160 -3.044341 6 N px 68 -2.830476 3 N s 188 2.731442 7 N s 72 -2.532621 3 N s 11 -2.506971 1 C px 99 -2.045365 4 C py 14 1.995189 1 C s Vector 85 Occ=0.000000D+00 E= 7.756294D-01 MO Center= 3.9D-01, 1.9D-01, -1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.613793 6 N s 155 -5.455090 6 N s 101 -3.422206 4 C s 72 -3.055468 3 N s 68 -2.954055 3 N s 160 -2.750358 6 N px 73 -2.733205 3 N px 11 -2.207487 1 C px 151 1.907485 6 N s 161 -1.915112 6 N py Vector 86 Occ=0.000000D+00 E= 8.204933D-01 MO Center= 6.1D-01, 1.3D-01, 8.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.041538 4 C s 188 10.487006 7 N s 159 -9.190136 6 N s 68 -7.204328 3 N s 10 6.421933 1 C s 43 -5.898209 2 O s 160 4.888218 6 N px 161 4.883262 6 N py 226 -4.564702 10 H s 156 3.473141 6 N px Vector 87 Occ=0.000000D+00 E= 8.285161D-01 MO Center= -7.7D-02, 8.7D-02, 3.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.273137 3 N s 72 -7.517281 3 N s 184 -6.482980 7 N s 160 -4.991810 6 N px 155 -4.474630 6 N s 73 -4.372834 3 N px 159 3.573415 6 N s 226 3.576584 10 H s 97 -3.267560 4 C s 216 -2.512155 9 H s Vector 88 Occ=0.000000D+00 E= 8.324178D-01 MO Center= 8.2D-02, -1.5D-01, -2.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.042310 3 N s 72 -6.534158 3 N s 10 5.050222 1 C s 184 -4.657174 7 N s 155 -3.953715 6 N s 73 -3.799022 3 N px 14 3.682951 1 C s 160 -2.484653 6 N px 97 2.376146 4 C s 216 -2.356015 9 H s Vector 89 Occ=0.000000D+00 E= 8.423194D-01 MO Center= 6.8D-01, -5.0D-01, 8.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -17.148834 7 N s 159 15.722185 6 N s 10 10.251729 1 C s 14 7.707654 1 C s 68 -6.416039 3 N s 101 -6.325880 4 C s 99 3.835892 4 C py 130 -3.588220 5 O s 160 -3.230781 6 N px 126 -2.686064 5 O s Vector 90 Occ=0.000000D+00 E= 8.548029D-01 MO Center= 6.5D-02, -1.5D-01, 2.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -5.466196 3 N s 10 5.212608 1 C s 184 -4.652722 7 N s 12 3.387799 1 C py 101 3.380588 4 C s 14 -3.274584 1 C s 188 3.151123 7 N s 73 -2.472275 3 N px 97 2.209830 4 C s 70 2.120387 3 N py Vector 91 Occ=0.000000D+00 E= 8.562014D-01 MO Center= 1.0D-02, -5.6D-01, -5.9D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -15.073032 7 N s 159 14.616466 6 N s 101 -9.652022 4 C s 14 8.655426 1 C s 68 7.819747 3 N s 184 5.571771 7 N s 97 -5.003311 4 C s 155 -4.557461 6 N s 190 -3.707478 7 N py 16 3.687683 1 C py Vector 92 Occ=0.000000D+00 E= 8.707930D-01 MO Center= -2.2D-01, -8.8D-01, 9.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.020412 4 C s 159 -3.474927 6 N s 188 3.476924 7 N s 14 -3.258439 1 C s 155 3.266438 6 N s 16 -2.602521 1 C py 11 -2.554485 1 C px 97 -1.967136 4 C s 190 1.890483 7 N py 226 1.893625 10 H s Vector 93 Occ=0.000000D+00 E= 9.236674D-01 MO Center= 1.8D-01, -4.6D-01, 9.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.411857 6 N s 159 -9.465157 6 N s 101 8.907784 4 C s 16 -7.429589 1 C py 14 -7.180807 1 C s 43 -7.111762 2 O s 184 -6.438519 7 N s 188 5.505896 7 N s 97 -5.115246 4 C s 72 4.369146 3 N s Vector 94 Occ=0.000000D+00 E= 9.490135D-01 MO Center= -6.5D-02, -2.4D-01, -1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.075004 7 N s 10 -7.088411 1 C s 11 -5.570829 1 C px 68 5.114920 3 N s 12 -4.754010 1 C py 43 -4.671926 2 O s 155 -4.331180 6 N s 185 -3.213324 7 N px 72 3.031950 3 N s 97 -2.971635 4 C s Vector 95 Occ=0.000000D+00 E= 9.567689D-01 MO Center= -2.6D-02, -1.1D-01, 2.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.704074 7 N s 155 -6.574949 6 N s 188 -6.052057 7 N s 159 4.733809 6 N s 11 -4.255226 1 C px 43 -3.881964 2 O s 10 -3.481798 1 C s 130 3.484311 5 O s 12 -3.278234 1 C py 161 -2.861394 6 N py Vector 96 Occ=0.000000D+00 E= 9.691817D-01 MO Center= 6.6D-01, -2.0D-01, 1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.482243 6 N s 188 -17.432607 7 N s 155 -9.749377 6 N s 10 7.660949 1 C s 14 7.450639 1 C s 99 -7.235530 4 C py 101 -7.065938 4 C s 190 -6.684250 7 N py 68 -6.193742 3 N s 130 5.909045 5 O s Vector 97 Occ=0.000000D+00 E= 1.009355D+00 MO Center= -3.3D-01, -5.7D-01, 9.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.258519 7 N s 10 6.691570 1 C s 69 -5.245576 3 N px 97 4.219798 4 C s 99 -3.815274 4 C py 11 3.407387 1 C px 68 -3.362974 3 N s 39 -3.217194 2 O s 155 -3.036109 6 N s 215 -2.311033 9 H s Vector 98 Occ=0.000000D+00 E= 1.033934D+00 MO Center= -6.2D-02, 8.1D-02, 4.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.295324 4 C s 68 3.008337 3 N s 159 2.204149 6 N s 188 -2.138908 7 N s 101 -2.111504 4 C s 10 -2.076464 1 C s 99 1.771347 4 C py 155 1.520841 6 N s 14 1.298534 1 C s 71 1.286505 3 N pz Vector 99 Occ=0.000000D+00 E= 1.062514D+00 MO Center= 2.2D-02, 7.3D-02, 3.5D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -4.802094 2 O s 39 4.452823 2 O s 101 4.346816 4 C s 126 4.231980 5 O s 99 -3.895677 4 C py 97 3.789987 4 C s 16 -2.843976 1 C py 93 -2.830993 4 C s 156 -2.707936 6 N px 155 -2.602675 6 N s Vector 100 Occ=0.000000D+00 E= 1.072398D+00 MO Center= -1.4D-01, 2.3D-01, 2.7D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.146303 2 O s 130 5.570461 5 O s 99 -5.040752 4 C py 188 -3.961394 7 N s 128 -2.724018 5 O py 12 2.683714 1 C py 126 2.665923 5 O s 16 2.634753 1 C py 160 2.393593 6 N px 69 -2.256817 3 N px Vector 101 Occ=0.000000D+00 E= 1.092266D+00 MO Center= -4.6D-01, 1.5D-01, -1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.504784 7 N s 188 5.744493 7 N s 101 5.572894 4 C s 159 -5.363031 6 N s 97 4.976352 4 C s 99 -4.430177 4 C py 11 -4.177742 1 C px 43 -3.856765 2 O s 68 -3.864851 3 N s 14 -3.819119 1 C s Vector 102 Occ=0.000000D+00 E= 1.100976D+00 MO Center= -5.9D-01, -6.2D-01, -4.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.348838 7 N s 184 5.790488 7 N s 159 -5.740123 6 N s 101 5.510803 4 C s 14 -4.180629 1 C s 43 -4.021849 2 O s 11 -3.872807 1 C px 16 -3.865113 1 C py 156 3.598429 6 N px 68 -3.293159 3 N s Vector 103 Occ=0.000000D+00 E= 1.113454D+00 MO Center= -5.1D-01, -4.2D-01, -5.4D-03, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.590361 7 N s 10 -6.862905 1 C s 101 -5.607471 4 C s 14 4.632054 1 C s 97 4.463287 4 C s 69 4.142095 3 N px 16 3.990265 1 C py 188 -3.075193 7 N s 103 2.955385 4 C py 185 -2.647422 7 N px Vector 104 Occ=0.000000D+00 E= 1.151594D+00 MO Center= -7.3D-01, -1.1D+00, 1.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.348063 1 C s 68 -1.854478 3 N s 42 -1.785706 2 O pz 71 -1.602242 3 N pz 72 -1.543322 3 N s 184 -1.362326 7 N s 17 -1.239959 1 C pz 46 1.131095 2 O pz 115 -1.038863 4 C dyz 39 -0.867885 2 O s Vector 105 Occ=0.000000D+00 E= 1.181803D+00 MO Center= -4.4D-01, 8.2D-01, -9.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.358040 2 O s 184 -6.523576 7 N s 11 4.506806 1 C px 126 4.021523 5 O s 130 -3.793570 5 O s 12 3.611505 1 C py 14 2.316365 1 C s 226 -2.003622 10 H s 155 1.988963 6 N s 97 1.917706 4 C s Vector 106 Occ=0.000000D+00 E= 1.196800D+00 MO Center= -3.5D-01, -2.2D-02, -1.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.063305 4 C s 68 -11.773671 3 N s 155 -7.757813 6 N s 184 6.958112 7 N s 11 -6.055593 1 C px 72 -4.921778 3 N s 99 -4.687043 4 C py 69 -4.468891 3 N px 156 4.109388 6 N px 12 3.141490 1 C py Vector 107 Occ=0.000000D+00 E= 1.217148D+00 MO Center= 4.1D-02, 2.6D-01, 1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.149850 1 C s 184 -5.169316 7 N s 157 -3.123630 6 N py 99 2.669472 4 C py 6 -2.488738 1 C s 155 2.422917 6 N s 188 -2.421671 7 N s 29 -2.175594 1 C dzz 97 -1.984612 4 C s 11 1.775534 1 C px Vector 108 Occ=0.000000D+00 E= 1.226453D+00 MO Center= -3.1D-01, 1.6D+00, -8.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.269290 4 C s 68 -5.547604 3 N s 10 3.778220 1 C s 72 -2.674258 3 N s 155 -2.605972 6 N s 11 -2.107761 1 C px 14 2.087151 1 C s 12 1.974538 1 C py 156 1.984326 6 N px 129 -1.812644 5 O pz Vector 109 Occ=0.000000D+00 E= 1.246769D+00 MO Center= 3.0D-02, 1.3D+00, -9.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.956504 1 C s 188 -4.619955 7 N s 14 3.565993 1 C s 68 -3.481474 3 N s 159 3.269586 6 N s 39 -3.057335 2 O s 126 2.982999 5 O s 101 -2.900596 4 C s 184 2.781267 7 N s 70 2.579720 3 N py Vector 110 Occ=0.000000D+00 E= 1.259188D+00 MO Center= -2.7D-02, 7.8D-01, -5.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.379874 1 C s 72 -2.837655 3 N s 97 2.419651 4 C s 101 2.384258 4 C s 157 -2.180877 6 N py 155 -2.119153 6 N s 127 -1.758987 5 O px 11 -1.637308 1 C px 98 1.611687 4 C px 6 -1.437189 1 C s Vector 111 Occ=0.000000D+00 E= 1.299271D+00 MO Center= -6.6D-01, 2.2D-03, -1.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.988009 4 C s 159 -8.839601 6 N s 39 7.740827 2 O s 188 7.643601 7 N s 126 -7.044904 5 O s 10 -6.099348 1 C s 70 -5.979860 3 N py 11 5.009134 1 C px 98 -4.609492 4 C px 12 4.531356 1 C py Vector 112 Occ=0.000000D+00 E= 1.323379D+00 MO Center= -9.9D-02, -2.5D-01, -7.4D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 11.813325 1 C py 39 10.321227 2 O s 97 -7.576461 4 C s 10 6.732002 1 C s 68 -6.153768 3 N s 126 -5.540280 5 O s 70 4.098672 3 N py 99 3.841453 4 C py 69 -3.599309 3 N px 93 3.563002 4 C s Vector 113 Occ=0.000000D+00 E= 1.344445D+00 MO Center= 3.3D-01, 1.3D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.445035 1 C s 184 10.209071 7 N s 159 8.039945 6 N s 157 7.141680 6 N py 188 -5.628720 7 N s 97 -5.560496 4 C s 126 5.570337 5 O s 99 -5.276619 4 C py 155 -5.284313 6 N s 68 -4.584590 3 N s Vector 114 Occ=0.000000D+00 E= 1.370267D+00 MO Center= 2.7D-01, 1.6D-01, 8.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.415988 4 C s 184 -5.134141 7 N s 157 -4.232197 6 N py 159 -4.076379 6 N s 98 3.822169 4 C px 12 2.646851 1 C py 69 -2.320063 3 N px 70 2.092650 3 N py 186 -2.037277 7 N py 216 -1.951631 9 H s Vector 115 Occ=0.000000D+00 E= 1.413890D+00 MO Center= -2.3D-01, -1.5D+00, 1.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.806706 1 C s 39 5.757997 2 O s 97 5.098866 4 C s 6 -4.754710 1 C s 101 4.188632 4 C s 11 3.874150 1 C px 27 -3.816316 1 C dyy 24 -3.173823 1 C dxx 184 -3.143993 7 N s 29 -3.111121 1 C dzz Vector 116 Occ=0.000000D+00 E= 1.424608D+00 MO Center= -6.2D-01, -8.6D-02, -1.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 6.578200 4 C py 126 -5.355847 5 O s 68 4.983071 3 N s 10 4.857651 1 C s 130 -3.664703 5 O s 72 3.239842 3 N s 155 3.176739 6 N s 216 -2.990400 9 H s 43 -2.853853 2 O s 39 -2.744886 2 O s Vector 117 Occ=0.000000D+00 E= 1.435445D+00 MO Center= -1.6D-02, 6.5D-01, -1.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 8.353603 4 C py 97 8.089323 4 C s 126 -7.371249 5 O s 10 7.124849 1 C s 155 5.569153 6 N s 130 -4.710876 5 O s 69 4.279090 3 N px 184 -4.285690 7 N s 226 -3.943279 10 H s 216 3.557823 9 H s Vector 118 Occ=0.000000D+00 E= 1.458652D+00 MO Center= -1.9D-01, 1.7D-01, 4.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.337021 1 C s 99 4.658129 4 C py 68 4.438483 3 N s 126 -3.276011 5 O s 6 -3.193057 1 C s 188 -2.981748 7 N s 27 -2.545149 1 C dyy 98 2.494016 4 C px 29 -2.402796 1 C dzz 72 2.344331 3 N s Vector 119 Occ=0.000000D+00 E= 1.511506D+00 MO Center= -3.2D-01, 1.4D-01, -7.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.155280 5 O s 99 -9.059790 4 C py 155 -8.944277 6 N s 184 8.249409 7 N s 159 -7.431850 6 N s 10 -4.161974 1 C s 98 3.870947 4 C px 188 3.635477 7 N s 156 3.599863 6 N px 11 -3.160643 1 C px Vector 120 Occ=0.000000D+00 E= 1.526264D+00 MO Center= 1.1D-01, 1.2D-01, 6.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.785235 4 C s 93 -4.335365 4 C s 101 4.099329 4 C s 156 -4.017321 6 N px 72 -3.905018 3 N s 114 -3.605563 4 C dyy 111 -3.349877 4 C dxx 116 -3.074828 4 C dzz 98 -2.974952 4 C px 157 2.987444 6 N py Vector 121 Occ=0.000000D+00 E= 1.557147D+00 MO Center= -1.9D-01, 7.0D-01, -2.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.182316 4 C s 159 -7.020461 6 N s 126 6.977595 5 O s 101 5.495536 4 C s 188 5.301049 7 N s 70 5.226364 3 N py 93 -4.812504 4 C s 72 -4.683446 3 N s 11 -4.633130 1 C px 39 -4.140242 2 O s Vector 122 Occ=0.000000D+00 E= 1.577855D+00 MO Center= -1.9D-01, -5.5D-01, -2.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.574505 4 C s 10 11.351889 1 C s 68 -11.288535 3 N s 72 -8.954550 3 N s 99 -8.369232 4 C py 69 -7.020975 3 N px 14 5.620361 1 C s 155 -5.124293 6 N s 156 4.688570 6 N px 24 -3.629764 1 C dxx Vector 123 Occ=0.000000D+00 E= 1.583375D+00 MO Center= -2.2D-02, 4.3D-01, -5.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.006186 4 C s 159 -6.436469 6 N s 188 5.668319 7 N s 126 5.528320 5 O s 99 -5.134035 4 C py 70 4.619603 3 N py 155 -4.552609 6 N s 101 4.448580 4 C s 156 4.461489 6 N px 98 3.841246 4 C px Vector 124 Occ=0.000000D+00 E= 1.592484D+00 MO Center= 9.0D-02, -3.7D-01, 1.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.992291 1 C s 14 3.506452 1 C s 101 -2.913025 4 C s 24 -2.173012 1 C dxx 159 2.159522 6 N s 188 -2.154775 7 N s 126 -2.078268 5 O s 97 -1.877611 4 C s 93 1.750010 4 C s 157 -1.620035 6 N py Vector 125 Occ=0.000000D+00 E= 1.608306D+00 MO Center= -1.1D-02, 3.3D-01, -8.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.437582 4 C s 99 -7.029610 4 C py 155 -6.432227 6 N s 156 6.462382 6 N px 160 4.746944 6 N px 126 4.693235 5 O s 226 -4.563293 10 H s 68 -4.204960 3 N s 69 -4.167592 3 N px 225 -4.113377 10 H s Vector 126 Occ=0.000000D+00 E= 1.641721D+00 MO Center= 8.2D-02, 5.4D-03, 2.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.317744 3 N s 155 -6.397900 6 N s 184 -5.631614 7 N s 69 4.753762 3 N px 156 3.839569 6 N px 11 3.524423 1 C px 126 -3.242641 5 O s 215 3.120703 9 H s 64 -2.784983 3 N s 98 2.739190 4 C px Vector 127 Occ=0.000000D+00 E= 1.719278D+00 MO Center= 5.9D-01, 9.9D-02, 9.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 1.526454 7 N dyz 68 1.506761 3 N s 173 1.453716 6 N dyz 97 -1.413662 4 C s 171 1.347415 6 N dxz 70 -1.339385 3 N py 155 1.305078 6 N s 187 1.246406 7 N pz 101 -1.201732 4 C s 126 -1.193875 5 O s Vector 128 Occ=0.000000D+00 E= 1.743216D+00 MO Center= -1.5D-01, 1.4D+00, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.704686 3 N s 12 -6.268562 1 C py 69 5.142052 3 N px 184 4.196010 7 N s 39 -4.142327 2 O s 10 -3.960759 1 C s 72 3.305187 3 N s 156 -3.319915 6 N px 155 3.161263 6 N s 215 2.690177 9 H s Vector 129 Occ=0.000000D+00 E= 1.826285D+00 MO Center= 1.6D-01, 2.4D-01, 2.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.559913 3 N s 97 -8.122846 4 C s 10 -5.149113 1 C s 159 4.283406 6 N s 155 3.280045 6 N s 70 -3.056530 3 N py 184 3.037249 7 N s 98 -2.970098 4 C px 69 2.608695 3 N px 188 -2.598273 7 N s Vector 130 Occ=0.000000D+00 E= 1.850910D+00 MO Center= -4.8D-01, -2.0D-01, -1.3D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 -1.211707 4 C dxz 55 1.197377 2 O dxz 68 -1.165051 3 N s 142 1.027180 5 O dxz 159 1.014967 6 N s 101 -1.000021 4 C s 14 0.893481 1 C s 26 -0.867966 1 C dxz 70 -0.840978 3 N py 99 -0.780274 4 C py Vector 131 Occ=0.000000D+00 E= 1.882129D+00 MO Center= 3.7D-02, 2.7D-02, 4.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.908172 7 N s 10 -9.141844 1 C s 14 -5.725420 1 C s 68 5.233935 3 N s 11 -5.143141 1 C px 101 5.090661 4 C s 69 4.841303 3 N px 185 -4.106798 7 N px 12 -3.888898 1 C py 72 3.598326 3 N s Vector 132 Occ=0.000000D+00 E= 1.934619D+00 MO Center= 1.9D-01, -4.1D-01, 1.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.016558 7 N s 155 -8.175936 6 N s 68 -6.277663 3 N s 186 5.543777 7 N py 97 5.173337 4 C s 157 4.947316 6 N py 99 -4.612478 4 C py 10 -3.676832 1 C s 180 -3.474942 7 N s 14 3.401564 1 C s Vector 133 Occ=0.000000D+00 E= 1.956570D+00 MO Center= -1.0D-01, 1.0D-01, 2.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.070342 3 N s 184 4.861332 7 N s 12 -3.069192 1 C py 155 2.969190 6 N s 87 -2.786335 3 N dzz 72 -2.709648 3 N s 215 -2.253332 9 H s 64 -2.176695 3 N s 27 -2.088503 1 C dyy 24 -2.018680 1 C dxx Vector 134 Occ=0.000000D+00 E= 2.008723D+00 MO Center= 1.7D-01, 1.6D-02, 6.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 11.985521 6 N s 184 -11.278622 7 N s 11 5.328262 1 C px 185 4.385372 7 N px 68 3.945916 3 N s 98 -2.966441 4 C px 156 -2.959590 6 N px 101 2.531451 4 C s 97 -2.402899 4 C s 10 2.284254 1 C s Vector 135 Occ=0.000000D+00 E= 2.021292D+00 MO Center= -4.6D-02, -2.5D-02, 5.9D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.688670 6 N s 159 -6.100126 6 N s 184 -5.752430 7 N s 68 -4.096038 3 N s 188 3.258072 7 N s 101 2.969412 4 C s 72 2.411059 3 N s 14 -2.212688 1 C s 10 2.006120 1 C s 225 -1.869136 10 H s Vector 136 Occ=0.000000D+00 E= 2.028391D+00 MO Center= 4.7D-01, 6.1D-02, 8.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.998736 6 N s 159 -12.442329 6 N s 188 7.737316 7 N s 68 -5.211167 3 N s 101 5.040407 4 C s 72 3.656077 3 N s 225 -3.591008 10 H s 161 3.478662 6 N py 14 -3.435193 1 C s 190 2.811216 7 N py Vector 137 Occ=0.000000D+00 E= 2.050780D+00 MO Center= -5.6D-01, -1.1D+00, 6.1D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.186554 1 C dyz 57 1.695836 2 O dyz 26 1.505560 1 C dxz 84 -1.300616 3 N dxz 157 1.234898 6 N py 115 -1.018293 4 C dyz 42 0.932340 2 O pz 186 0.901170 7 N py 99 -0.881759 4 C py 160 0.871808 6 N px Vector 138 Occ=0.000000D+00 E= 2.109311D+00 MO Center= 2.1D-01, -3.0D-01, 5.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.738957 3 N s 10 -4.925184 1 C s 99 3.336003 4 C py 157 -3.222130 6 N py 186 -2.897332 7 N py 184 2.752091 7 N s 185 -2.724761 7 N px 201 -2.582170 7 N dyy 159 -2.485933 6 N s 188 2.473978 7 N s Vector 139 Occ=0.000000D+00 E= 2.151217D+00 MO Center= -2.6D-02, -3.9D-02, 2.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.448460 9 H s 159 5.658174 6 N s 188 -5.530633 7 N s 39 -5.431611 2 O s 72 5.302149 3 N s 225 4.512883 10 H s 114 4.234149 4 C dyy 82 -3.729874 3 N dxx 184 3.700159 7 N s 126 -3.533513 5 O s Vector 140 Occ=0.000000D+00 E= 2.171086D+00 MO Center= -2.1D-01, -4.5D-01, -8.1D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.676701 2 O s 184 5.115488 7 N s 205 -4.328014 8 H s 114 4.275526 4 C dyy 68 3.562459 3 N s 225 3.301530 10 H s 40 3.193434 2 O px 25 -2.871995 1 C dxy 27 -2.883450 1 C dyy 10 -2.697396 1 C s Vector 141 Occ=0.000000D+00 E= 2.209047D+00 MO Center= 2.2D-01, -8.1D-01, 1.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.133832 7 N s 188 -8.501375 7 N s 155 -6.568564 6 N s 159 4.463703 6 N s 68 -4.021139 3 N s 25 3.836186 1 C dxy 180 -3.726216 7 N s 14 3.637047 1 C s 203 -3.104807 7 N dzz 198 -2.994078 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.233920D+00 MO Center= -1.5D-01, 1.4D+00, -3.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 3.048907 4 C dyz 184 -2.286599 7 N s 144 1.978841 5 O dyz 159 -1.945737 6 N s 225 -1.637350 10 H s 188 1.572184 7 N s 155 1.501299 6 N s 12 1.403923 1 C py 114 -1.281896 4 C dyy 129 -1.234301 5 O pz Vector 143 Occ=0.000000D+00 E= 2.243247D+00 MO Center= 2.9D-01, -1.6D-01, 9.6D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.017622 7 N s 184 -4.268769 7 N s 215 3.282728 9 H s 14 -2.839370 1 C s 12 -2.803213 1 C py 43 -2.752760 2 O s 225 2.527690 10 H s 155 -2.504115 6 N s 130 -2.395743 5 O s 114 2.147318 4 C dyy Vector 144 Occ=0.000000D+00 E= 2.373796D+00 MO Center= 2.6D-02, 3.1D-01, -1.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.941863 6 N s 215 4.908212 9 H s 225 -4.898727 10 H s 72 -4.209449 3 N s 82 -3.893422 3 N dxx 188 -3.583371 7 N s 169 3.513315 6 N dxx 112 3.492460 4 C dxy 155 -3.128225 6 N s 64 -3.016698 3 N s Vector 145 Occ=0.000000D+00 E= 2.391698D+00 MO Center= -3.1D-01, -8.0D-01, 6.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.636242 6 N s 155 -5.792533 6 N s 39 -5.554490 2 O s 205 5.479874 8 H s 188 -4.974296 7 N s 10 2.918053 1 C s 68 -2.798780 3 N s 70 2.712391 3 N py 101 -2.523615 4 C s 99 -2.332566 4 C py Vector 146 Occ=0.000000D+00 E= 2.540422D+00 MO Center= -2.6D-01, -1.0D+00, 1.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.741876 2 O s 12 4.197001 1 C py 225 -3.627827 10 H s 41 3.504858 2 O py 11 2.675895 1 C px 27 -2.537002 1 C dyy 156 2.528438 6 N px 6 -2.478317 1 C s 40 2.394889 2 O px 157 2.386454 6 N py Vector 147 Occ=0.000000D+00 E= 2.600544D+00 MO Center= -4.4D-01, -1.2D+00, 7.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.404728 2 O s 25 -4.129597 1 C dxy 12 3.141937 1 C py 205 -2.223218 8 H s 24 -2.102535 1 C dxx 14 2.087692 1 C s 41 2.076514 2 O py 184 2.060573 7 N s 68 -1.879475 3 N s 6 -1.777366 1 C s Vector 148 Occ=0.000000D+00 E= 2.666800D+00 MO Center= 4.5D-02, 1.3D+00, -7.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.104490 4 C dxy 159 -3.697754 6 N s 25 3.078985 1 C dxy 188 2.997408 7 N s 126 2.705031 5 O s 14 -2.416411 1 C s 101 2.374664 4 C s 155 2.237176 6 N s 39 -2.033853 2 O s 172 -1.892633 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.712160D+00 MO Center= -2.5D-01, 1.9D+00, -1.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.862572 5 O s 99 -7.366687 4 C py 128 -6.158736 5 O py 39 -6.000067 2 O s 184 5.027694 7 N s 93 -4.551035 4 C s 12 -4.504232 1 C py 155 -4.480640 6 N s 114 -4.100055 4 C dyy 97 -3.291006 4 C s Vector 150 Occ=0.000000D+00 E= 2.807357D+00 MO Center= -6.3D-01, -1.9D+00, 1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.468636 4 C s 68 -4.372068 3 N s 14 -4.332933 1 C s 16 -4.223283 1 C py 43 -3.543736 2 O s 39 3.224053 2 O s 188 2.878174 7 N s 10 2.756170 1 C s 72 2.491839 3 N s 126 2.288500 5 O s Vector 151 Occ=0.000000D+00 E= 2.892047D+00 MO Center= -2.6D-01, -6.2D-01, 5.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.705489 1 C pz 5 -1.196104 1 C pz 73 -0.988206 3 N px 160 -0.981406 6 N px 69 -0.798422 3 N px 216 -0.774965 9 H s 226 0.767596 10 H s 215 -0.746404 9 H s 10 0.706591 1 C s 96 0.705096 4 C pz Vector 152 Occ=0.000000D+00 E= 2.918151D+00 MO Center= -1.8D-01, 8.0D-01, -7.6D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.723058 4 C pz 92 -1.176875 4 C pz 39 1.101798 2 O s 100 -0.866542 4 C pz 9 -0.736688 1 C pz 73 -0.706451 3 N px 144 0.625021 5 O dyz 160 -0.592214 6 N px 216 -0.575002 9 H s 159 0.565264 6 N s Vector 153 Occ=0.000000D+00 E= 3.063179D+00 MO Center= -8.8D-02, 4.9D-01, -4.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.581071 7 N s 69 4.365466 3 N px 215 4.383869 9 H s 225 -4.333198 10 H s 159 -4.105807 6 N s 156 3.726648 6 N px 188 2.676428 7 N s 101 2.375123 4 C s 11 -2.268605 1 C px 72 2.279068 3 N s Vector 154 Occ=0.000000D+00 E= 3.196331D+00 MO Center= -5.6D-01, 6.5D-01, -8.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.425569 5 O s 39 5.025537 2 O s 43 -3.196945 2 O s 143 -2.191706 5 O dyy 99 -2.085881 4 C py 140 -2.068020 5 O dxx 145 -2.037410 5 O dzz 130 -1.971179 5 O s 184 -1.931306 7 N s 155 -1.673146 6 N s Vector 155 Occ=0.000000D+00 E= 3.220990D+00 MO Center= -3.6D-01, -6.9D-02, -1.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -4.960698 5 O s 39 4.674905 2 O s 72 -3.119373 3 N s 69 -3.009400 3 N px 114 2.968100 4 C dyy 12 2.879915 1 C py 156 2.484021 6 N px 159 -2.490663 6 N s 225 -2.274796 10 H s 215 -2.031981 9 H s Vector 156 Occ=0.000000D+00 E= 3.241240D+00 MO Center= -3.9D-01, 2.2D-01, -2.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.522554 5 O s 39 -5.725750 2 O s 184 4.186699 7 N s 99 -3.933972 4 C py 155 -3.267208 6 N s 72 -2.129279 3 N s 14 2.049453 1 C s 43 2.048023 2 O s 157 2.002932 6 N py 68 -1.984870 3 N s Vector 157 Occ=0.000000D+00 E= 3.272680D+00 MO Center= -1.2D-01, -2.0D-01, 3.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.792630 5 O s 184 4.267055 7 N s 39 -3.686812 2 O s 99 -3.542417 4 C py 155 -3.106993 6 N s 68 -2.267853 3 N s 156 2.273796 6 N px 225 -2.131290 10 H s 157 2.032049 6 N py 11 -1.941913 1 C px Vector 158 Occ=0.000000D+00 E= 3.295597D+00 MO Center= -2.3D-01, 2.3D-01, -3.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.836636 2 O s 69 2.222055 3 N px 184 -1.881329 7 N s 99 1.715079 4 C py 72 1.687348 3 N s 215 1.694835 9 H s 155 1.515354 6 N s 68 1.502370 3 N s 126 -1.444258 5 O s 22 -1.147172 1 C dyz Vector 159 Occ=0.000000D+00 E= 3.336633D+00 MO Center= -2.1D-01, 3.0D-01, -2.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.982173 7 N s 10 -1.810659 1 C s 39 -1.525113 2 O s 11 -1.382974 1 C px 107 1.266493 4 C dxz 69 1.145825 3 N px 155 -1.148591 6 N s 215 1.150523 9 H s 12 -1.068315 1 C py 113 -1.067221 4 C dxz Vector 160 Occ=0.000000D+00 E= 3.399475D+00 MO Center= -2.8D-01, 4.3D-01, -6.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.136861 4 C s 68 -3.655848 3 N s 155 -2.990968 6 N s 99 -2.900772 4 C py 184 2.820843 7 N s 10 -2.451607 1 C s 11 -1.920891 1 C px 159 -1.518128 6 N s 95 1.417772 4 C py 130 1.421820 5 O s Vector 161 Occ=0.000000D+00 E= 3.443145D+00 MO Center= -1.3D-01, 1.0D-01, -2.2D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.341849 1 C s 184 -3.046427 7 N s 126 -2.349657 5 O s 155 1.940723 6 N s 97 1.863455 4 C s 159 -1.802914 6 N s 68 -1.728525 3 N s 39 1.422555 2 O s 101 1.418532 4 C s 11 1.144815 1 C px Vector 162 Occ=0.000000D+00 E= 3.447160D+00 MO Center= -1.7D-01, 3.4D-01, -1.7D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.673939 7 N s 126 3.131097 5 O s 155 -2.731924 6 N s 99 -2.495006 4 C py 10 -2.162963 1 C s 11 -1.784733 1 C px 39 -1.472808 2 O s 109 1.358220 4 C dyz 115 -1.180057 4 C dyz 98 1.111945 4 C px Vector 163 Occ=0.000000D+00 E= 3.463657D+00 MO Center= -2.6D-01, 2.4D-01, -3.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.630799 6 N s 97 -3.288815 4 C s 156 -2.401236 6 N px 10 -1.986197 1 C s 112 1.803931 4 C dxy 39 -1.722867 2 O s 98 -1.688421 4 C px 225 1.549058 10 H s 25 1.532579 1 C dxy 99 1.275730 4 C py Vector 164 Occ=0.000000D+00 E= 3.528693D+00 MO Center= -2.2D-01, 4.3D-01, -4.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.009559 3 N s 97 -2.995988 4 C s 112 -2.677383 4 C dxy 69 2.438364 3 N px 99 2.277097 4 C py 98 2.057640 4 C px 94 1.973650 4 C px 70 1.848084 3 N py 72 1.722203 3 N s 27 -1.698676 1 C dyy Vector 165 Occ=0.000000D+00 E= 3.571316D+00 MO Center= 1.5D-02, 1.9D-01, 9.6D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.641938 3 N s 155 3.625312 6 N s 10 -3.182161 1 C s 69 3.032966 3 N px 215 2.822489 9 H s 126 -2.474310 5 O s 68 2.233219 3 N s 225 -2.039353 10 H s 99 1.986434 4 C py 159 -1.987905 6 N s Vector 166 Occ=0.000000D+00 E= 3.616703D+00 MO Center= -1.5D-01, -3.5D-01, 3.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.572482 1 C s 97 -3.101955 4 C s 70 2.708547 3 N py 99 2.108543 4 C py 215 1.925227 9 H s 12 1.718654 1 C py 7 -1.542617 1 C px 25 -1.486079 1 C dxy 155 1.454252 6 N s 29 -1.374857 1 C dzz Vector 167 Occ=0.000000D+00 E= 3.666185D+00 MO Center= -1.0D-01, -4.6D-01, 7.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -6.170435 7 N s 39 5.962744 2 O s 159 4.733231 6 N s 126 -4.275494 5 O s 155 4.249996 6 N s 188 -4.202273 7 N s 10 3.999660 1 C s 25 -3.638385 1 C dxy 12 3.450252 1 C py 185 2.809915 7 N px Vector 168 Occ=0.000000D+00 E= 3.676831D+00 MO Center= 3.5D-01, 3.4D-01, 4.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.654134 1 C s 184 -1.531223 7 N s 188 -1.317606 7 N s 155 0.910841 6 N s 159 0.854772 6 N s 216 -0.828032 9 H s 6 -0.814862 1 C s 111 -0.691272 4 C dxx 93 -0.678666 4 C s 99 0.675452 4 C py Vector 169 Occ=0.000000D+00 E= 3.687866D+00 MO Center= -3.7D-01, 6.6D-02, -4.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.016576 1 C s 39 -2.831280 2 O s 126 -2.535705 5 O s 95 1.838237 4 C py 8 -1.825326 1 C py 215 -1.652485 9 H s 68 1.599169 3 N s 25 1.338473 1 C dxy 85 1.239970 3 N dyy 24 -1.153035 1 C dxx Vector 170 Occ=0.000000D+00 E= 3.757639D+00 MO Center= -3.1D-01, -2.6D+00, 2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.198300 8 H pz 10 0.879557 1 C s 159 0.782317 6 N s 213 -0.696206 8 H pz 26 0.673821 1 C dxz 188 -0.675945 7 N s 184 -0.650499 7 N s 12 0.578488 1 C py 69 -0.563124 3 N px 39 0.549053 2 O s Vector 171 Occ=0.000000D+00 E= 3.788946D+00 MO Center= 6.3D-02, 2.5D-01, 1.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.684199 4 C s 155 -2.684726 6 N s 99 -2.039237 4 C py 126 1.891200 5 O s 156 1.795279 6 N px 159 -1.678206 6 N s 68 -1.627836 3 N s 10 1.460317 1 C s 25 1.254801 1 C dxy 184 1.162324 7 N s Vector 172 Occ=0.000000D+00 E= 3.838518D+00 MO Center= -5.0D-01, 1.0D-01, -4.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.927262 3 N s 99 3.901193 4 C py 97 -3.575234 4 C s 69 3.485887 3 N px 126 -3.497075 5 O s 155 3.244485 6 N s 72 3.104369 3 N s 10 -2.959543 1 C s 12 -1.970371 1 C py 156 -1.889826 6 N px Vector 173 Occ=0.000000D+00 E= 3.924684D+00 MO Center= 3.4D-01, 3.6D-01, 2.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.784125 7 N s 39 -3.071499 2 O s 97 2.892885 4 C s 12 -2.444734 1 C py 10 -2.410443 1 C s 188 2.311857 7 N s 111 -1.765617 4 C dxx 11 -1.726847 1 C px 93 -1.636204 4 C s 226 -1.641761 10 H s Vector 174 Occ=0.000000D+00 E= 3.966005D+00 MO Center= 1.0D+00, -1.6D-01, 1.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.244270 4 C s 99 -1.648443 4 C py 155 -1.596984 6 N s 156 1.223499 6 N px 126 1.153049 5 O s 68 -1.121176 3 N s 69 -1.100946 3 N px 183 -1.103205 7 N pz 157 1.057914 6 N py 72 -0.997280 3 N s Vector 175 Occ=0.000000D+00 E= 4.033772D+00 MO Center= -3.5D-01, -1.7D+00, 1.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.352356 3 N s 184 -3.107345 7 N s 155 2.617916 6 N s 11 2.010314 1 C px 99 2.007195 4 C py 12 -1.927300 1 C py 70 -1.903014 3 N py 188 -1.759770 7 N s 69 1.561670 3 N px 159 1.356972 6 N s Vector 176 Occ=0.000000D+00 E= 4.047959D+00 MO Center= -2.9D-01, 1.3D-01, -1.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.846519 1 C dxy 68 1.766817 3 N s 39 -1.672104 2 O s 216 1.571204 9 H s 73 1.439313 3 N px 69 1.265601 3 N px 12 -1.130760 1 C py 226 -1.107740 10 H s 97 -0.949738 4 C s 71 0.927993 3 N pz Vector 177 Occ=0.000000D+00 E= 4.081570D+00 MO Center= -4.7D-01, -1.1D-01, -3.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.524103 1 C s 25 2.316009 1 C dxy 68 -2.296689 3 N s 97 1.825193 4 C s 72 -1.413307 3 N s 69 -1.397660 3 N px 155 -1.372511 6 N s 99 -1.275320 4 C py 157 1.265854 6 N py 226 -1.133556 10 H s Vector 178 Occ=0.000000D+00 E= 4.098899D+00 MO Center= 7.3D-01, 1.3D-01, 1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.063291 3 N s 155 1.888397 6 N s 99 1.670111 4 C py 156 -1.587396 6 N px 12 -1.533764 1 C py 126 -1.524360 5 O s 98 -1.501871 4 C px 39 -1.303870 2 O s 158 -1.258429 6 N pz 97 -1.245429 4 C s Vector 179 Occ=0.000000D+00 E= 4.126644D+00 MO Center= 2.7D-01, 5.8D-02, 3.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.557538 7 N s 157 2.624601 6 N py 39 -2.064688 2 O s 12 -1.903337 1 C py 98 -1.631224 4 C px 188 1.378440 7 N s 70 -1.334515 3 N py 186 1.340723 7 N py 25 1.172916 1 C dxy 82 -1.117415 3 N dxx Vector 180 Occ=0.000000D+00 E= 4.176051D+00 MO Center= -4.7D-01, -8.3D-01, 4.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.271056 3 N s 99 4.047369 4 C py 155 3.612209 6 N s 97 -3.261738 4 C s 184 -3.137590 7 N s 126 -3.110763 5 O s 159 3.102996 6 N s 188 -2.432943 7 N s 72 2.401107 3 N s 156 -1.906963 6 N px Vector 181 Occ=0.000000D+00 E= 4.222416D+00 MO Center= 3.8D-01, 1.5D-01, 6.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.692890 6 N s 68 3.234616 3 N s 93 -2.076959 4 C s 184 2.048160 7 N s 114 -2.032862 4 C dyy 101 1.921470 4 C s 111 -1.913694 4 C dxx 159 -1.846581 6 N s 156 -1.822941 6 N px 69 1.773833 3 N px Vector 182 Occ=0.000000D+00 E= 4.310292D+00 MO Center= 3.7D-02, -4.5D-01, 8.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.167227 3 N s 97 -3.752130 4 C s 69 2.696335 3 N px 11 2.423871 1 C px 39 2.325715 2 O s 70 -2.304821 3 N py 155 2.212063 6 N s 72 1.982314 3 N s 10 -1.947474 1 C s 98 -1.763305 4 C px Vector 183 Occ=0.000000D+00 E= 4.316773D+00 MO Center= -4.0D-01, 1.4D-01, -4.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.358805 4 C s 68 -3.746684 3 N s 114 3.041517 4 C dyy 156 2.967674 6 N px 69 -2.720724 3 N px 155 -2.544355 6 N s 99 -2.526541 4 C py 184 -2.126998 7 N s 11 1.878189 1 C px 39 1.653780 2 O s Vector 184 Occ=0.000000D+00 E= 4.868988D+00 MO Center= 1.5D-01, -8.6D-02, 5.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.352252 7 N s 80 1.256325 3 N dyz 167 0.898469 6 N dyz 86 -0.872679 3 N dyz 11 0.813437 1 C px 196 0.796459 7 N dyz 173 -0.784613 6 N dyz 6 0.738483 1 C s 185 0.718599 7 N px 194 0.707722 7 N dxz Vector 185 Occ=0.000000D+00 E= 4.908646D+00 MO Center= 1.0D+00, 1.3D-01, 1.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.170555 6 N dxz 167 -1.010525 6 N dyz 194 0.994572 7 N dxz 155 -0.942543 6 N s 171 -0.894347 6 N dxz 184 -0.762345 7 N s 69 -0.730083 3 N px 200 -0.712070 7 N dxz 173 0.693502 6 N dyz 73 -0.653242 3 N px Vector 186 Occ=0.000000D+00 E= 4.916212D+00 MO Center= 6.3D-01, -5.5D-01, 1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.558902 7 N s 6 -3.060541 1 C s 24 -2.482633 1 C dxx 27 -1.950393 1 C dyy 185 -1.910610 7 N px 181 -1.825612 7 N px 68 -1.799913 3 N s 7 -1.624529 1 C px 198 1.630812 7 N dxx 97 1.520623 4 C s Vector 187 Occ=0.000000D+00 E= 4.950243D+00 MO Center= 5.3D-01, -5.6D-01, 1.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.483851 1 C s 196 -1.475616 7 N dyz 202 1.161479 7 N dyz 155 0.841398 6 N s 6 -0.811348 1 C s 97 -0.737209 4 C s 194 0.733677 7 N dxz 86 -0.700859 3 N dyz 93 0.694047 4 C s 80 0.648628 3 N dyz Vector 188 Occ=0.000000D+00 E= 4.969741D+00 MO Center= 2.3D-01, 4.7D-02, 5.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.036743 4 C s 10 -2.587657 1 C s 155 -2.419944 6 N s 184 1.938557 7 N s 93 -1.433972 4 C s 66 1.260504 3 N py 95 1.149733 4 C py 83 1.128679 3 N dxy 6 1.109718 1 C s 157 1.060017 6 N py Vector 189 Occ=0.000000D+00 E= 5.007842D+00 MO Center= 9.9D-02, 3.1D-01, 1.6D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.513549 1 C s 97 -1.423599 4 C s 167 1.099540 6 N dyz 80 -0.984794 3 N dyz 173 -0.918359 6 N dyz 86 0.805716 3 N dyz 155 0.805862 6 N s 78 -0.767960 3 N dxz 84 0.771372 3 N dxz 225 -0.752326 10 H s Vector 190 Occ=0.000000D+00 E= 5.038959D+00 MO Center= -7.1D-01, -1.2D-01, -8.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.745752 3 N s 184 1.521049 7 N s 78 -1.464708 3 N dxz 84 1.374666 3 N dxz 69 1.298504 3 N px 10 -1.281920 1 C s 80 0.790779 3 N dyz 215 0.722707 9 H s 12 -0.709393 1 C py 86 -0.703646 3 N dyz Vector 191 Occ=0.000000D+00 E= 5.072952D+00 MO Center= 5.7D-01, 3.4D-02, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.813448 3 N s 10 -1.478389 1 C s 165 -1.355384 6 N dxz 171 1.267544 6 N dxz 184 1.021003 7 N s 200 -0.982698 7 N dxz 194 0.960875 7 N dxz 97 -0.944253 4 C s 155 0.756010 6 N s 26 -0.632183 1 C dxz Vector 192 Occ=0.000000D+00 E= 5.091674D+00 MO Center= 1.7D-01, 2.7D-01, 2.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.803722 3 N s 184 3.702574 7 N s 188 -2.487161 7 N s 159 2.365189 6 N s 157 2.279028 6 N py 97 -2.253921 4 C s 10 -2.055770 1 C s 186 1.867651 7 N py 155 -1.724045 6 N s 126 1.464972 5 O s Vector 193 Occ=0.000000D+00 E= 5.110360D+00 MO Center= -7.0D-01, -1.2D+00, 7.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.259271 2 O pz 34 -1.019719 2 O pz 184 -0.919569 7 N s 10 0.851520 1 C s 155 -0.823013 6 N s 42 -0.813188 2 O pz 78 0.688720 3 N dxz 84 -0.682279 3 N dxz 25 0.635740 1 C dxy 188 -0.604705 7 N s Vector 194 Occ=0.000000D+00 E= 5.125126D+00 MO Center= -1.6D-01, 1.9D-01, -2.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.476806 7 N s 10 2.406838 1 C s 155 -1.801500 6 N s 215 1.765693 9 H s 65 1.190557 3 N px 97 1.095545 4 C s 82 -1.066442 3 N dxx 69 0.960285 3 N px 25 0.930795 1 C dxy 6 -0.867581 1 C s Vector 195 Occ=0.000000D+00 E= 5.152772D+00 MO Center= 6.4D-01, 1.1D-01, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.445247 3 N s 170 2.224081 6 N dxy 157 -1.928197 6 N py 155 -1.845834 6 N s 101 -1.732209 4 C s 126 -1.686441 5 O s 14 1.625993 1 C s 39 1.588730 2 O s 98 1.512725 4 C px 93 1.422814 4 C s Vector 196 Occ=0.000000D+00 E= 5.204841D+00 MO Center= -2.4D-01, 1.9D+00, -1.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.394749 5 O pz 184 -1.254509 7 N s 68 -1.204896 3 N s 121 -1.127859 5 O pz 129 -0.828165 5 O pz 6 0.656164 1 C s 12 0.631663 1 C py 185 0.540602 7 N px 133 0.482497 5 O pz 83 0.473878 3 N dxy Vector 197 Occ=0.000000D+00 E= 5.230844D+00 MO Center= 8.1D-02, 2.3D-01, 6.0D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.485902 7 N s 126 1.894337 5 O s 170 -1.745510 6 N dxy 12 -1.722665 1 C py 68 1.697885 3 N s 185 -1.683362 7 N px 83 -1.637101 3 N dxy 99 -1.484419 4 C py 199 -1.446391 7 N dxy 11 -1.307652 1 C px Vector 198 Occ=0.000000D+00 E= 5.275479D+00 MO Center= 6.9D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.855368 6 N s 184 -5.770472 7 N s 186 -2.358417 7 N py 39 1.999029 2 O s 12 1.907436 1 C py 11 1.768248 1 C px 159 -1.739250 6 N s 199 1.591334 7 N dxy 193 -1.316790 7 N dxy 97 -1.264149 4 C s Vector 199 Occ=0.000000D+00 E= 5.289010D+00 MO Center= -5.4D-01, -3.0D-02, -7.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.738269 6 N s 188 -3.464128 7 N s 68 -3.275214 3 N s 101 -3.234180 4 C s 155 -3.012839 6 N s 83 -2.834020 3 N dxy 14 2.773857 1 C s 93 2.001236 4 C s 99 -1.953052 4 C py 16 1.568170 1 C py Vector 200 Occ=0.000000D+00 E= 5.327857D+00 MO Center= 6.6D-01, 1.9D-01, 1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.516084 6 N s 184 -2.283196 7 N s 99 1.981961 4 C py 126 -1.456466 5 O s 156 -1.250864 6 N px 186 -1.097737 7 N py 130 -1.078994 5 O s 170 -0.994804 6 N dxy 157 -0.942695 6 N py 164 0.920618 6 N dxy Vector 201 Occ=0.000000D+00 E= 5.390082D+00 MO Center= -2.9D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.253936 7 N s 10 -1.879748 1 C s 159 -1.658979 6 N s 14 -1.422607 1 C s 101 1.206226 4 C s 98 1.110049 4 C px 6 1.098197 1 C s 70 1.071757 3 N py 85 -1.066577 3 N dyy 123 1.066416 5 O px Vector 202 Occ=0.000000D+00 E= 5.590951D+00 MO Center= 7.9D-01, -3.6D-01, 1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.581668 7 N s 155 -3.807074 6 N s 159 2.929715 6 N s 25 2.648492 1 C dxy 188 -2.631703 7 N s 180 -1.913072 7 N s 97 -1.754711 4 C s 101 -1.706101 4 C s 225 1.694138 10 H s 203 -1.471825 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.740974D+00 MO Center= 1.2D-01, 4.6D-01, -1.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.001632 7 N s 159 -2.724476 6 N s 215 2.543653 9 H s 72 2.512504 3 N s 112 -2.471343 4 C dxy 152 1.830372 6 N px 225 -1.774801 10 H s 65 1.735501 3 N px 69 1.593082 3 N px 10 -1.523938 1 C s Vector 204 Occ=0.000000D+00 E= 5.790620D+00 MO Center= 3.4D-01, 3.0D-01, 4.6D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.575637 4 C s 114 -1.539491 4 C dyy 159 -1.534141 6 N s 156 1.426344 6 N px 126 1.367851 5 O s 170 1.346919 6 N dxy 99 -1.196052 4 C py 112 -1.178338 4 C dxy 153 -1.174336 6 N py 98 1.161281 4 C px Vector 205 Occ=0.000000D+00 E= 5.800013D+00 MO Center= -5.5D-01, -1.2D+00, 7.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.844625 3 N s 97 -1.673569 4 C s 12 -1.595715 1 C py 184 1.599661 7 N s 112 -1.538051 4 C dxy 36 1.521074 2 O px 69 1.491028 3 N px 10 -1.348850 1 C s 8 1.279579 1 C py 25 -1.282722 1 C dxy Vector 206 Occ=0.000000D+00 E= 5.964463D+00 MO Center= 2.3D-01, -3.2D-01, 1.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.104700 6 N s 170 1.851192 6 N dxy 225 -1.749673 10 H s 27 -1.715808 1 C dyy 7 1.679510 1 C px 72 1.583730 3 N s 69 1.477781 3 N px 112 1.480713 4 C dxy 169 1.470784 6 N dxx 181 1.383040 7 N px Vector 207 Occ=0.000000D+00 E= 5.974902D+00 MO Center= -4.3D-01, 3.9D-02, -5.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.161851 3 N s 215 -2.645085 9 H s 225 2.200846 10 H s 82 2.126733 3 N dxx 156 -1.755138 6 N px 27 -1.400630 1 C dyy 184 -1.378255 7 N s 159 1.348633 6 N s 221 -1.337457 9 H px 170 -1.050822 6 N dxy Vector 208 Occ=0.000000D+00 E= 6.292914D+00 MO Center= -5.9D-01, -1.4D+00, 9.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.491905 1 C dxy 37 -1.992813 2 O py 8 -1.586909 1 C py 27 1.436955 1 C dyy 54 -1.373609 2 O dxy 7 -1.280016 1 C px 93 1.258568 4 C s 155 -1.260401 6 N s 101 -1.138772 4 C s 33 1.124132 2 O py Vector 209 Occ=0.000000D+00 E= 6.601340D+00 MO Center= -3.0D-01, 1.6D+00, -1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.441083 4 C dyy 95 2.824223 4 C py 124 2.348524 5 O py 93 1.970360 4 C s 25 -1.837344 1 C dxy 143 -1.671140 5 O dyy 155 -1.623899 6 N s 112 -1.513927 4 C dxy 126 -1.508789 5 O s 128 1.417894 5 O py Vector 210 Occ=0.000000D+00 E= 6.842285D+00 MO Center= -4.2D-01, 1.8D+00, -1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.705301 5 O dxz 142 -0.886433 5 O dxz 49 0.598558 2 O dxz 113 0.434777 4 C dxz 138 0.397890 5 O dyz 51 -0.374901 2 O dyz 55 -0.357282 2 O dxz 134 -0.274182 5 O dxx 139 0.251898 5 O dzz 57 0.227355 2 O dyz Vector 211 Occ=0.000000D+00 E= 6.865436D+00 MO Center= -8.4D-01, -1.5D+00, 8.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.673158 2 O dxz 55 -1.022456 2 O dxz 51 -0.687529 2 O dyz 136 -0.686150 5 O dxz 57 0.433114 2 O dyz 26 0.408770 1 C dxz 142 0.366664 5 O dxz 28 -0.286079 1 C dyz 86 -0.227501 3 N dyz 213 0.227399 8 H pz Vector 212 Occ=0.000000D+00 E= 6.909420D+00 MO Center= -3.4D-01, 2.3D+00, -2.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.350729 4 C dyy 126 -0.934611 5 O s 134 -0.918416 5 O dxx 139 0.869257 5 O dzz 95 0.848266 4 C py 112 -0.848400 4 C dxy 99 0.665448 4 C py 93 0.629811 4 C s 145 -0.632246 5 O dzz 111 -0.627919 4 C dxx Vector 213 Occ=0.000000D+00 E= 6.934686D+00 MO Center= -9.1D-01, -2.0D+00, 1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.787199 2 O dyz 57 -1.218620 2 O dyz 49 0.796888 2 O dxz 28 -0.644373 1 C dyz 55 -0.529000 2 O dxz 26 -0.471146 1 C dxz 215 0.371510 9 H s 42 -0.359550 2 O pz 155 0.296811 6 N s 69 0.277492 3 N px Vector 214 Occ=0.000000D+00 E= 7.088266D+00 MO Center= -3.4D-01, 2.3D+00, -2.2D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.925767 5 O dyz 144 -1.425701 5 O dyz 115 -1.052276 4 C dyz 129 0.524576 5 O pz 135 -0.349080 5 O dxy 136 -0.344177 5 O dxz 225 0.287105 10 H s 141 0.270973 5 O dxy 171 0.260283 6 N dxz 142 0.256250 5 O dxz Vector 215 Occ=0.000000D+00 E= 7.182339D+00 MO Center= -9.1D-01, -2.0D+00, 1.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.614897 2 O s 40 1.917939 2 O px 27 -1.656900 1 C dyy 205 -1.589143 8 H s 184 1.364302 7 N s 47 -1.084803 2 O dxx 6 -1.037720 1 C s 25 1.007298 1 C dxy 58 -0.978498 2 O dzz 159 -0.950746 6 N s Vector 216 Occ=0.000000D+00 E= 7.292029D+00 MO Center= -7.3D-01, -6.9D-01, 2.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.472689 2 O s 126 2.686050 5 O s 41 1.590026 2 O py 24 -1.490024 1 C dxx 159 -1.358160 6 N s 128 -1.269120 5 O py 6 -1.238272 1 C s 25 -1.206106 1 C dxy 114 -1.144835 4 C dyy 111 -1.127682 4 C dxx Vector 217 Occ=0.000000D+00 E= 7.306239D+00 MO Center= -3.3D-01, 2.4D+00, -2.3D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.610597 4 C dxy 135 -1.791695 5 O dxy 141 1.698646 5 O dxy 127 -0.972369 5 O px 184 -0.837490 7 N s 151 0.670537 6 N s 111 -0.656207 4 C dxx 64 -0.595104 3 N s 159 0.595277 6 N s 169 0.575061 6 N dxx Vector 218 Occ=0.000000D+00 E= 7.359529D+00 MO Center= -5.7D-01, 4.7D-01, -7.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.087397 5 O s 39 -5.306911 2 O s 99 -2.868140 4 C py 114 -2.752889 4 C dyy 128 -2.626027 5 O py 12 -2.472328 1 C py 184 1.675360 7 N s 93 -1.559635 4 C s 111 -1.406230 4 C dxx 24 1.393534 1 C dxx Vector 219 Occ=0.000000D+00 E= 7.441960D+00 MO Center= -8.9D-01, -1.7D+00, 1.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.189386 7 N s 126 2.866598 5 O s 159 -2.756432 6 N s 101 2.605291 4 C s 41 -2.430941 2 O py 54 -2.280712 2 O dxy 14 -2.240747 1 C s 11 -2.213853 1 C px 184 2.069094 7 N s 48 1.985779 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.782405D+00 MO Center= -2.8D-01, -7.6D-01, 6.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.103689 1 C s 6 5.541325 1 C s 97 3.655621 4 C s 18 -3.060013 1 C dxx 23 -3.059735 1 C dzz 21 -3.023418 1 C dyy 24 -2.933754 1 C dxx 27 -2.911245 1 C dyy 29 -2.868287 1 C dzz 93 1.865834 4 C s Vector 221 Occ=0.000000D+00 E= 8.870495D+00 MO Center= -1.3D-01, 1.1D+00, -1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.961682 4 C s 93 5.432312 4 C s 159 -3.582791 6 N s 114 -3.181282 4 C dyy 188 3.129421 7 N s 108 -3.037015 4 C dyy 110 -3.000089 4 C dzz 105 -2.972190 4 C dxx 116 -2.821790 4 C dzz 111 -2.767329 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273037D+01 MO Center= 1.0D+00, -2.1D-01, 2.1D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.174026 7 N s 155 -5.952816 6 N s 188 -5.017946 7 N s 180 4.884991 7 N s 159 4.487327 6 N s 151 -3.882275 6 N s 14 2.708951 1 C s 197 -2.491159 7 N dzz 192 -2.478082 7 N dxx 195 -2.418567 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281016D+01 MO Center= -9.5D-01, 1.5D-01, -1.6D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.587975 3 N s 64 6.403299 3 N s 81 -3.257176 3 N dzz 79 -3.210911 3 N dyy 76 -3.182080 3 N dxx 82 -3.017726 3 N dxx 85 -2.928373 3 N dyy 87 -2.784883 3 N dzz 72 -2.022553 3 N s 60 -1.873131 3 N s Vector 224 Occ=0.000000D+00 E= 1.287914D+01 MO Center= 9.9D-01, 3.2D-02, 1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 5.197591 6 N s 155 5.211087 6 N s 180 4.599742 7 N s 184 3.882638 7 N s 166 -2.530209 6 N dyy 168 -2.487216 6 N dzz 163 -2.446681 6 N dxx 172 -2.149636 6 N dyy 195 -2.127247 7 N dyy 169 -2.080108 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.767266D+01 MO Center= -8.5D-01, -1.5D+00, 8.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.107558 2 O s 39 6.096053 2 O s 47 -3.085194 2 O dxx 50 -3.077653 2 O dyy 52 -3.092734 2 O dzz 122 2.980898 5 O s 56 -2.614392 2 O dyy 58 -2.596085 2 O dzz 43 -2.579368 2 O s 53 -2.583974 2 O dxx Vector 226 Occ=0.000000D+00 E= 1.777146D+01 MO Center= -4.3D-01, 1.8D+00, -1.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.830392 5 O s 122 6.880261 5 O s 39 -3.400083 2 O s 137 -3.098102 5 O dyy 134 -3.077054 5 O dxx 139 -3.083770 5 O dzz 99 -2.949418 4 C py 35 -2.781364 2 O s 140 -2.744384 5 O dxx 145 -2.730667 5 O dzz Vector 227 Occ=0.000000D+00 E= 3.577826D+01 MO Center= -1.0D-01, 1.2D+00, -1.1D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.465390 4 C s 93 5.119514 4 C s 89 -4.527208 4 C s 159 -4.014695 6 N s 111 -3.355994 4 C dxx 116 -3.362469 4 C dzz 114 -3.270194 4 C dyy 188 3.231103 7 N s 110 -2.851122 4 C dzz 105 -2.761349 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.587507D+01 MO Center= -2.8D-01, -9.0D-01, 8.0D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.772031 1 C s 6 5.298482 1 C s 2 -4.539866 1 C s 29 -3.323644 1 C dzz 97 3.299076 4 C s 27 -3.251520 1 C dyy 24 -3.158685 1 C dxx 23 -2.863247 1 C dzz 18 -2.743794 1 C dxx 21 -2.730777 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.024049D+01 MO Center= 7.1D-01, -3.4D-01, 1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.864432 7 N s 180 4.245082 7 N s 188 -3.688571 7 N s 176 -3.525760 7 N s 68 3.253319 3 N s 155 3.136779 6 N s 151 2.619589 6 N s 201 -2.190871 7 N dyy 203 -2.126529 7 N dzz 147 -2.105676 6 N s Vector 230 Occ=0.000000D+00 E= 5.117609D+01 MO Center= 7.6D-01, 4.1D-02, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.212117 6 N s 184 -7.003159 7 N s 188 5.285486 7 N s 159 -4.893806 6 N s 68 3.819367 3 N s 147 -3.226943 6 N s 151 3.157792 6 N s 180 -2.778178 7 N s 176 2.687896 7 N s 101 2.646326 4 C s Vector 231 Occ=0.000000D+00 E= 5.129704D+01 MO Center= -4.3D-01, 2.7D-01, -8.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.051424 3 N s 155 -4.329600 6 N s 64 4.162469 3 N s 60 -3.857727 3 N s 159 3.858544 6 N s 82 -2.876467 3 N dxx 72 -2.835740 3 N s 85 -2.718395 3 N dyy 87 -2.532584 3 N dzz 151 -2.533103 6 N s Vector 232 Occ=0.000000D+00 E= 6.705553D+01 MO Center= -5.5D-01, 8.6D-01, -1.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.958796 5 O s 122 4.148273 5 O s 118 -3.517641 5 O s 39 3.300093 2 O s 35 3.131333 2 O s 31 -2.543795 2 O s 117 2.201836 5 O s 140 -2.071433 5 O dxx 145 -2.067521 5 O dzz 143 -2.011129 5 O dyy Vector 233 Occ=0.000000D+00 E= 6.741325D+01 MO Center= -7.4D-01, -5.8D-01, 9.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.084584 2 O s 126 -5.480825 5 O s 35 4.152565 2 O s 31 -3.547356 2 O s 184 -3.083130 7 N s 122 -2.832044 5 O s 99 2.570221 4 C py 118 2.556550 5 O s 155 2.437382 6 N s 30 2.208420 2 O s center of mass -------------- x = -0.20118236 y = 0.10920007 z = 0.02489080 moments of inertia (a.u.) ------------------ 795.423578004648 -71.113627618121 -27.487123005171 -71.113627618121 250.056975466536 68.601910656894 -27.487123005171 68.601910656894 1023.282997201773 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.035808 5.197287 5.197287 -10.430382 1 0 1 0 -1.323504 -2.706096 -2.706096 4.088688 1 0 0 1 0.079306 -0.670749 -0.670749 1.420805 2 2 0 0 -25.453004 -80.573145 -80.573145 135.693286 2 1 1 0 2.245246 -18.106060 -18.106060 38.457365 2 1 0 1 -0.065623 -7.331033 -7.331033 14.596444 2 0 2 0 -33.155667 -221.101284 -221.101284 409.046901 2 0 1 1 0.583352 17.902771 17.902771 -35.222190 2 0 0 2 -30.268181 -18.031058 -18.031058 5.793935 Line search: step= 1.00 grad=-2.8D-04 hess= 4.1D-04 energy= -392.708681 mode=bracket new step= 0.35 predicted energy= -392.708853 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 16 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.29175673 -0.97861846 0.07533270 2 O 8.0000 -0.92299024 -2.14468564 0.11561177 3 N 7.0000 -0.99708738 0.16485755 -0.16560635 4 C 6.0000 -0.10210812 1.24318770 -0.10921699 5 O 8.0000 -0.34758880 2.41992987 -0.22943961 6 N 7.0000 1.08063251 0.60388479 0.13710810 7 N 7.0000 0.96066480 -0.77315429 0.24329599 8 H 1.0000 -0.27632012 -2.84171496 0.27251434 9 H 1.0000 -1.99419604 0.27783862 -0.20977337 10 H 1.0000 1.98975603 1.02872294 0.13782223 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.8965182052 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -10.3918147829 4.2014886510 1.1153520934 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 1726.2 Time prior to 1st pass: 1726.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7081977669 -6.96D+02 4.40D-04 4.46D-03 1733.1 d= 0,ls=0.0,diis 2 -392.7088101975 -6.12D-04 6.42D-05 1.33D-04 1739.9 d= 0,ls=0.0,diis 3 -392.7088319709 -2.18D-05 2.00D-05 6.54D-05 1747.1 d= 0,ls=0.0,diis 4 -392.7088379758 -6.00D-06 8.05D-06 4.03D-06 1754.1 d= 0,ls=0.0,diis 5 -392.7088384573 -4.81D-07 2.30D-06 6.46D-07 1761.1 Total DFT energy = -392.708838457325 One electron energy = -1134.895487600314 Coulomb energy = 489.117085807608 Exchange-Corr. energy = -49.826954869822 Nuclear repulsion energy = 302.896518205204 Numeric. integr. density = 51.999987467842 Total iterative time = 34.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970505D+01 MO Center= -9.2D-01, -2.1D+00, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553997 2 O s 31 0.464390 2 O s 39 0.025325 2 O s Vector 2 Occ=2.000000D+00 E=-1.960200D+01 MO Center= -3.5D-01, 2.4D+00, -2.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553997 5 O s 118 0.464459 5 O s 126 0.029760 5 O s Vector 3 Occ=2.000000D+00 E=-1.482366D+01 MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560329 6 N s 147 0.458886 6 N s 155 0.039516 6 N s Vector 4 Occ=2.000000D+00 E=-1.481871D+01 MO Center= -1.0D+00, 1.6D-01, -1.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560311 3 N s 60 0.458896 3 N s 68 0.037778 3 N s Vector 5 Occ=2.000000D+00 E=-1.479155D+01 MO Center= 9.6D-01, -7.7D-01, 2.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560343 7 N s 176 0.458862 7 N s 184 0.041173 7 N s 188 -0.029124 7 N s Vector 6 Occ=2.000000D+00 E=-1.069524D+01 MO Center= -2.9D-01, -9.8D-01, 7.5D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566479 1 C s 2 0.453224 1 C s 10 0.069588 1 C s 6 0.028141 1 C s Vector 7 Occ=2.000000D+00 E=-1.069048D+01 MO Center= -1.0D-01, 1.2D+00, -1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566503 4 C s 89 0.453286 4 C s 97 0.068718 4 C s 93 0.026736 4 C s Vector 8 Occ=2.000000D+00 E=-1.262333D+00 MO Center= -4.8D-01, -1.4D+00, 9.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.410934 2 O s 39 0.253166 2 O s 6 0.211962 1 C s 64 0.148346 3 N s 31 -0.140275 2 O s 180 0.139880 7 N s 151 0.123144 6 N s 10 0.097250 1 C s 30 -0.090299 2 O s 2 -0.088682 1 C s Vector 9 Occ=2.000000D+00 E=-1.209755D+00 MO Center= -9.7D-02, 1.6D-01, 3.5D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.266297 2 O s 151 -0.235345 6 N s 122 -0.219961 5 O s 93 -0.210155 4 C s 39 0.194129 2 O s 64 -0.168375 3 N s 126 -0.167904 5 O s 180 -0.137298 7 N s 97 -0.094917 4 C s 31 -0.090982 2 O s Vector 10 Occ=2.000000D+00 E=-1.146829D+00 MO Center= -3.7D-02, 1.2D+00, -8.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.399329 5 O s 126 0.267492 5 O s 180 -0.198171 7 N s 151 -0.160806 6 N s 118 -0.137581 5 O s 35 0.120520 2 O s 93 0.118178 4 C s 95 0.113195 4 C py 91 0.096023 4 C py 124 -0.089974 5 O py Vector 11 Occ=2.000000D+00 E=-1.046865D+00 MO Center= -3.4D-01, 1.2D-01, -3.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.419538 3 N s 151 -0.234010 6 N s 68 0.184711 3 N s 180 -0.172124 7 N s 60 -0.144278 3 N s 155 -0.121757 6 N s 184 -0.095831 7 N s 59 -0.092947 3 N s 147 0.082361 6 N s 6 0.075232 1 C s Vector 12 Occ=2.000000D+00 E=-9.404200D-01 MO Center= 5.3D-01, 1.1D-03, 1.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.302694 6 N s 180 -0.296262 7 N s 6 -0.217377 1 C s 122 -0.139998 5 O s 155 0.138872 6 N s 93 0.135165 4 C s 184 -0.118689 7 N s 35 0.112452 2 O s 147 -0.101585 6 N s 176 0.100000 7 N s Vector 13 Occ=2.000000D+00 E=-7.760510D-01 MO Center= -2.3D-01, -5.0D-01, 3.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.201856 4 C s 37 0.191332 2 O py 66 -0.155403 3 N py 6 0.149215 1 C s 7 -0.133669 1 C px 152 0.132489 6 N px 33 0.128959 2 O py 41 0.124102 2 O py 151 0.113948 6 N s 225 0.111786 10 H s Vector 14 Occ=2.000000D+00 E=-7.565885D-01 MO Center= -2.5D-01, -9.1D-02, 5.9D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.227213 1 C s 93 0.166438 4 C s 180 -0.165406 7 N s 65 0.160573 3 N px 215 -0.147480 9 H s 64 -0.140105 3 N s 152 -0.138932 6 N px 37 0.132271 2 O py 68 -0.115970 3 N s 153 0.112985 6 N py Vector 15 Occ=2.000000D+00 E=-6.638753D-01 MO Center= -3.1D-01, -4.3D-01, 2.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.199468 1 C py 66 -0.161780 3 N py 93 -0.151167 4 C s 182 0.144204 7 N py 153 -0.138161 6 N py 37 -0.132208 2 O py 4 0.129482 1 C py 65 0.127840 3 N px 126 0.122542 5 O s 215 -0.119166 9 H s Vector 16 Occ=2.000000D+00 E=-6.355283D-01 MO Center= -6.6D-02, -6.0D-01, 7.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.208534 2 O py 153 -0.167788 6 N py 66 0.144056 3 N py 33 0.140244 2 O py 41 0.137621 2 O py 205 -0.130474 8 H s 8 -0.119482 1 C py 93 0.112058 4 C s 94 -0.110804 4 C px 6 -0.109566 1 C s Vector 17 Occ=2.000000D+00 E=-6.028349D-01 MO Center= -5.1D-02, 2.0D-01, -1.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.179135 6 N px 65 0.168292 3 N px 9 -0.131613 1 C pz 215 -0.130623 9 H s 225 0.131135 10 H s 94 -0.124632 4 C px 96 -0.124182 4 C pz 148 0.120506 6 N px 61 0.112476 3 N px 67 -0.108624 3 N pz Vector 18 Occ=2.000000D+00 E=-5.889071D-01 MO Center= -6.8D-02, 7.4D-02, 1.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.157652 6 N px 94 -0.148958 4 C px 65 0.145026 3 N px 9 0.136909 1 C pz 67 0.133091 3 N pz 38 0.130420 2 O pz 154 0.115150 6 N pz 42 0.111716 2 O pz 225 0.109176 10 H s 71 0.105737 3 N pz Vector 19 Occ=2.000000D+00 E=-5.335091D-01 MO Center= -5.1D-01, 6.8D-01, -8.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.261314 5 O s 124 0.248469 5 O py 36 0.229522 2 O px 122 0.204101 5 O s 40 0.178209 2 O px 120 0.175849 5 O py 95 -0.171466 4 C py 128 0.158460 5 O py 32 0.156480 2 O px 39 -0.149167 2 O s Vector 20 Occ=2.000000D+00 E=-5.138723D-01 MO Center= -4.2D-01, -3.5D-01, 2.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.229112 2 O pz 42 0.202994 2 O pz 36 -0.176084 2 O px 34 0.152717 2 O pz 96 -0.144060 4 C pz 40 -0.141117 2 O px 125 -0.138038 5 O pz 154 -0.124431 6 N pz 32 -0.119593 2 O px 129 -0.115108 5 O pz Vector 21 Occ=2.000000D+00 E=-5.094029D-01 MO Center= -4.3D-01, -3.0D-01, -1.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.200314 2 O px 38 0.193034 2 O pz 39 -0.170035 2 O s 42 0.166552 2 O pz 124 -0.162457 5 O py 40 0.154267 2 O px 32 0.136812 2 O px 126 -0.131647 5 O s 34 0.129292 2 O pz 120 -0.115391 5 O py Vector 22 Occ=2.000000D+00 E=-4.297244D-01 MO Center= 2.3D-01, 3.9D-01, 5.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 183 -0.226739 7 N pz 125 0.214198 5 O pz 187 -0.187052 7 N pz 129 0.181580 5 O pz 154 -0.180827 6 N pz 158 -0.152811 6 N pz 38 0.149802 2 O pz 179 -0.147216 7 N pz 121 0.143428 5 O pz 42 0.138243 2 O pz Vector 23 Occ=2.000000D+00 E=-4.252317D-01 MO Center= 7.5D-01, -2.7D-01, 1.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.254208 7 N px 180 0.245745 7 N s 185 0.215034 7 N px 184 0.209427 7 N s 177 0.178246 7 N px 182 -0.171784 7 N py 186 -0.150100 7 N py 6 -0.137730 1 C s 151 -0.126907 6 N s 123 0.122949 5 O px Vector 24 Occ=2.000000D+00 E=-3.935498D-01 MO Center= -5.1D-01, 1.0D-01, -8.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.323878 3 N pz 71 0.299771 3 N pz 63 0.208332 3 N pz 154 -0.172956 6 N pz 38 -0.171367 2 O pz 42 -0.161123 2 O pz 158 -0.159620 6 N pz 125 -0.133523 5 O pz 129 -0.116285 5 O pz 34 -0.114576 2 O pz Vector 25 Occ=2.000000D+00 E=-3.564877D-01 MO Center= -1.2D-01, 1.6D+00, -1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.362123 5 O px 127 0.329456 5 O px 119 0.245844 5 O px 159 -0.144480 6 N s 184 -0.143822 7 N s 112 0.141909 4 C dxy 66 0.128322 3 N py 182 0.107137 7 N py 153 -0.093463 6 N py 152 0.089784 6 N px Vector 26 Occ=2.000000D+00 E=-2.907754D-01 MO Center= 3.0D-01, 2.9D-01, 5.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.245429 6 N pz 154 0.236519 6 N pz 183 -0.227040 7 N pz 187 -0.223667 7 N pz 125 -0.215036 5 O pz 129 -0.199482 5 O pz 9 -0.163620 1 C pz 13 -0.155445 1 C pz 150 0.154477 6 N pz 179 -0.149587 7 N pz Vector 27 Occ=0.000000D+00 E=-1.180125D-02 MO Center= -6.4D-01, -2.4D+00, 2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.847291 4 C s 207 -1.740822 8 H s 188 1.555647 7 N s 16 -1.490797 1 C py 14 -1.428571 1 C s 72 1.225473 3 N s 217 -0.925223 9 H s 103 -0.607994 4 C py 227 -0.443655 10 H s 73 -0.402265 3 N px Vector 28 Occ=0.000000D+00 E= 6.504845D-03 MO Center= 3.3D-01, -3.1D-01, 8.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.550864 8 H s 227 -1.512307 10 H s 217 -1.311524 9 H s 16 1.020801 1 C py 188 1.025208 7 N s 160 0.717666 6 N px 161 0.527744 6 N py 226 -0.528196 10 H s 73 -0.473596 3 N px 130 0.444529 5 O s Vector 29 Occ=0.000000D+00 E= 1.178804D-02 MO Center= 1.1D-01, 4.3D-01, -1.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.179949 9 H s 227 -2.130670 10 H s 188 1.885560 7 N s 14 -1.582615 1 C s 101 1.545614 4 C s 160 1.479203 6 N px 73 1.443205 3 N px 159 -1.429280 6 N s 16 -0.949475 1 C py 102 0.719513 4 C px Vector 30 Occ=0.000000D+00 E= 4.111665D-02 MO Center= -2.6D-01, -4.2D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.614961 1 C pz 73 1.151869 3 N px 104 0.954855 4 C pz 72 0.784186 3 N s 160 0.742508 6 N px 216 0.674823 9 H s 75 -0.634346 3 N pz 101 -0.627932 4 C s 10 -0.482885 1 C s 226 -0.441988 10 H s Vector 31 Occ=0.000000D+00 E= 5.177370D-02 MO Center= -1.2D-01, -5.6D-02, 2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.391909 1 C s 101 5.009294 4 C s 72 -3.339910 3 N s 188 -3.250995 7 N s 97 1.851591 4 C s 10 1.832719 1 C s 217 -1.611857 9 H s 227 -1.600457 10 H s 159 -1.517222 6 N s 130 -1.374488 5 O s Vector 32 Occ=0.000000D+00 E= 5.997696D-02 MO Center= -1.2D+00, 8.5D-01, -1.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -3.643172 4 C py 101 3.520193 4 C s 16 -2.939631 1 C py 159 -2.632417 6 N s 72 -2.380928 3 N s 15 -2.342439 1 C px 130 2.151058 5 O s 43 -2.093070 2 O s 207 -1.899455 8 H s 10 1.427855 1 C s Vector 33 Occ=0.000000D+00 E= 6.210040D-02 MO Center= 3.8D-01, -3.4D-01, 1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.863455 7 N s 15 -4.274308 1 C px 159 -2.792364 6 N s 72 -2.298200 3 N s 16 2.140953 1 C py 101 1.843809 4 C s 102 1.672420 4 C px 217 -1.661142 9 H s 130 -1.544712 5 O s 207 1.303732 8 H s Vector 34 Occ=0.000000D+00 E= 7.079631D-02 MO Center= 2.2D-01, -3.8D-01, 3.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.669033 1 C pz 14 -0.669511 1 C s 191 -0.541221 7 N pz 104 0.419098 4 C pz 187 -0.370829 7 N pz 72 0.368949 3 N s 9 0.323488 1 C pz 162 0.313248 6 N pz 101 -0.310172 4 C s 16 -0.294150 1 C py Vector 35 Occ=0.000000D+00 E= 8.344265D-02 MO Center= -3.4D-01, 3.4D-01, -8.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.986778 1 C pz 104 -1.633388 4 C pz 159 0.961196 6 N s 160 -0.892802 6 N px 191 -0.734464 7 N pz 73 -0.610697 3 N px 188 -0.546343 7 N s 101 -0.540161 4 C s 100 0.481138 4 C pz 226 0.473164 10 H s Vector 36 Occ=0.000000D+00 E= 9.082390D-02 MO Center= -2.8D-01, 9.3D-01, -1.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.917285 4 C pz 17 -1.069688 1 C pz 162 -0.801534 6 N pz 14 0.784318 1 C s 159 0.778111 6 N s 101 -0.721838 4 C s 133 -0.670305 5 O pz 103 0.657726 4 C py 191 0.568540 7 N pz 188 -0.549867 7 N s Vector 37 Occ=0.000000D+00 E= 9.640898D-02 MO Center= 5.0D-03, -8.2D-01, 9.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.827321 7 N s 72 6.754800 3 N s 14 5.026842 1 C s 16 -4.580170 1 C py 159 4.319254 6 N s 207 -3.740546 8 H s 101 -3.664011 4 C s 103 3.390287 4 C py 43 -3.118619 2 O s 102 2.945263 4 C px Vector 38 Occ=0.000000D+00 E= 1.091343D-01 MO Center= -1.6D-01, 9.6D-01, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.650722 6 N s 14 8.512618 1 C s 101 -7.820391 4 C s 102 -6.499542 4 C px 72 -3.537714 3 N s 103 3.123674 4 C py 217 -3.120119 9 H s 227 3.094406 10 H s 188 -2.798656 7 N s 15 -2.377560 1 C px Vector 39 Occ=0.000000D+00 E= 1.175122D-01 MO Center= 1.1D-01, -9.8D-01, 1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.188132 4 C s 14 -17.317870 1 C s 188 12.149109 7 N s 16 -10.674017 1 C py 159 -8.793553 6 N s 103 -7.812577 4 C py 207 -3.251436 8 H s 190 2.788787 7 N py 74 -2.744549 3 N py 161 2.711091 6 N py Vector 40 Occ=0.000000D+00 E= 1.364881D-01 MO Center= 7.6D-02, 1.5D-01, 2.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.790296 1 C s 75 -1.388795 3 N pz 97 1.326767 4 C s 72 -1.251591 3 N s 10 1.219132 1 C s 16 1.121237 1 C py 73 -0.992353 3 N px 162 0.962120 6 N pz 159 0.943168 6 N s 217 -0.893067 9 H s Vector 41 Occ=0.000000D+00 E= 1.401880D-01 MO Center= -2.5D+00, 2.4D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.445889 1 C s 159 9.289186 6 N s 101 -7.523675 4 C s 16 7.114484 1 C py 73 -5.836418 3 N px 188 -5.724662 7 N s 217 -4.798923 9 H s 72 -4.230505 3 N s 103 3.453808 4 C py 10 2.836703 1 C s Vector 42 Occ=0.000000D+00 E= 1.443799D-01 MO Center= 1.0D+00, 4.0D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -8.090303 7 N s 159 7.583465 6 N s 14 -6.356567 1 C s 161 -5.401474 6 N py 190 -4.146058 7 N py 101 3.777381 4 C s 160 -3.528726 6 N px 72 -2.745602 3 N s 227 2.384132 10 H s 74 -1.838898 3 N py Vector 43 Occ=0.000000D+00 E= 1.535629D-01 MO Center= 1.7D+00, 5.4D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.955640 7 N s 159 -6.558516 6 N s 160 -4.408703 6 N px 190 4.021533 7 N py 227 3.483759 10 H s 73 -3.251139 3 N px 101 -3.168382 4 C s 161 2.485435 6 N py 97 -1.945417 4 C s 216 -1.694246 9 H s Vector 44 Occ=0.000000D+00 E= 1.730268D-01 MO Center= -3.5D-01, -1.2D+00, 6.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.699446 4 C s 16 -12.101799 1 C py 14 -9.516730 1 C s 159 -6.593646 6 N s 10 5.317360 1 C s 103 -5.123468 4 C py 188 4.679082 7 N s 207 -4.017826 8 H s 190 3.616936 7 N py 160 -2.514830 6 N px Vector 45 Occ=0.000000D+00 E= 1.860263D-01 MO Center= 3.7D-01, -5.2D-01, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -3.537782 4 C s 97 3.305415 4 C s 15 2.583025 1 C px 188 2.479667 7 N s 189 -2.339951 7 N px 103 2.296836 4 C py 160 2.026096 6 N px 190 2.020347 7 N py 72 1.951136 3 N s 43 1.918305 2 O s Vector 46 Occ=0.000000D+00 E= 1.998244D-01 MO Center= -1.7D-01, 4.7D-01, 8.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.510211 4 C s 72 -4.453513 3 N s 16 -3.157314 1 C py 97 2.927007 4 C s 159 -2.695706 6 N s 14 -2.313427 1 C s 103 -2.116104 4 C py 75 -2.077997 3 N pz 104 1.835948 4 C pz 162 -1.768290 6 N pz Vector 47 Occ=0.000000D+00 E= 2.012399D-01 MO Center= 7.9D-02, -1.7D-01, -7.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.652829 4 C s 159 -7.213144 6 N s 16 -6.742031 1 C py 14 -6.413255 1 C s 72 -5.598982 3 N s 103 -4.609781 4 C py 97 4.162599 4 C s 188 2.607520 7 N s 190 1.711801 7 N py 74 -1.696618 3 N py Vector 48 Occ=0.000000D+00 E= 2.076097D-01 MO Center= 6.5D-01, -7.9D-01, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.792371 7 N pz 162 -2.181340 6 N pz 14 -1.777351 1 C s 16 -1.239185 1 C py 101 0.987935 4 C s 17 -0.970788 1 C pz 159 0.965299 6 N s 75 0.860608 3 N pz 72 0.814294 3 N s 10 -0.756734 1 C s Vector 49 Occ=0.000000D+00 E= 2.172562D-01 MO Center= 1.3D-01, -1.0D+00, 6.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.598698 1 C s 72 -9.236738 3 N s 16 5.643856 1 C py 188 -4.221903 7 N s 10 4.030227 1 C s 97 3.921406 4 C s 159 -3.005376 6 N s 206 2.974987 8 H s 101 -2.549853 4 C s 43 -2.004225 2 O s Vector 50 Occ=0.000000D+00 E= 2.299988D-01 MO Center= -5.0D-01, 5.6D-02, -3.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.994143 1 C s 16 5.319640 1 C py 74 5.306100 3 N py 15 -3.867056 1 C px 102 3.466599 4 C px 101 -3.304406 4 C s 190 -3.103310 7 N py 160 2.798611 6 N px 159 -2.332794 6 N s 161 -2.337551 6 N py Vector 51 Occ=0.000000D+00 E= 2.423790D-01 MO Center= -1.7D-01, -4.4D-01, -9.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.215792 6 N s 101 -10.920773 4 C s 14 8.392102 1 C s 72 -8.191989 3 N s 16 7.031628 1 C py 190 -6.237246 7 N py 188 -4.907446 7 N s 74 3.831965 3 N py 43 -3.649088 2 O s 15 -3.567802 1 C px Vector 52 Occ=0.000000D+00 E= 2.482340D-01 MO Center= -7.4D-02, -9.6D-01, -5.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.595508 1 C s 16 7.455772 1 C py 101 -7.005340 4 C s 188 6.378239 7 N s 161 6.309531 6 N py 159 -5.514578 6 N s 10 5.430701 1 C s 72 -4.778692 3 N s 15 2.858712 1 C px 73 -2.772186 3 N px Vector 53 Occ=0.000000D+00 E= 2.505810D-01 MO Center= -6.6D-01, -1.1D+00, 3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.008791 1 C s 101 -4.716911 4 C s 16 3.806689 1 C py 159 3.625715 6 N s 72 -3.156746 3 N s 17 2.279020 1 C pz 46 -1.996812 2 O pz 10 1.890607 1 C s 191 -1.518921 7 N pz 190 -1.459164 7 N py Vector 54 Occ=0.000000D+00 E= 2.706793D-01 MO Center= -8.3D-02, 2.8D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.353773 1 C s 159 6.541530 6 N s 188 -6.066183 7 N s 73 -4.679212 3 N px 216 -4.268634 9 H s 74 4.033258 3 N py 10 3.851517 1 C s 226 -3.675631 10 H s 101 -3.307339 4 C s 97 2.252789 4 C s Vector 55 Occ=0.000000D+00 E= 2.826677D-01 MO Center= 8.1D-02, 2.3D-01, -7.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.766476 7 N s 14 -9.859713 1 C s 101 8.583202 4 C s 226 -4.724760 10 H s 43 4.267928 2 O s 160 4.242785 6 N px 161 4.146675 6 N py 74 -4.040155 3 N py 159 -3.892155 6 N s 73 -3.584067 3 N px Vector 56 Occ=0.000000D+00 E= 2.932675D-01 MO Center= -1.2D-01, 4.8D-02, -1.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -12.085643 7 N s 72 11.618361 3 N s 161 -8.503886 6 N py 159 7.980877 6 N s 216 -6.784808 9 H s 73 -6.204970 3 N px 101 5.256877 4 C s 14 -4.821342 1 C s 190 -4.604141 7 N py 102 4.527133 4 C px Vector 57 Occ=0.000000D+00 E= 3.048595D-01 MO Center= -6.0D-01, -4.3D-01, 3.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.180126 6 N s 188 -6.171896 7 N s 72 5.309336 3 N s 101 -4.327976 4 C s 160 -3.665899 6 N px 16 -2.660139 1 C py 45 -2.659792 2 O py 206 -2.338322 8 H s 189 2.294729 7 N px 130 -2.276583 5 O s Vector 58 Occ=0.000000D+00 E= 3.175340D-01 MO Center= 2.5D-01, 4.3D-01, -4.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.402760 7 N s 159 -14.179468 6 N s 190 8.320982 7 N py 101 -6.380712 4 C s 14 5.030749 1 C s 160 -4.288962 6 N px 206 3.562403 8 H s 103 3.506097 4 C py 73 -3.470486 3 N px 161 3.428346 6 N py Vector 59 Occ=0.000000D+00 E= 3.207726D-01 MO Center= -3.1D-01, 1.7D+00, -4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.726429 7 N s 159 -6.254141 6 N s 104 -3.051823 4 C pz 190 2.912583 7 N py 133 2.479659 5 O pz 17 2.133448 1 C pz 160 -1.760716 6 N px 73 -1.583641 3 N px 226 1.478433 10 H s 161 1.378742 6 N py Vector 60 Occ=0.000000D+00 E= 3.283590D-01 MO Center= -2.2D-01, 2.3D-01, -5.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -12.801148 4 C s 14 12.531773 1 C s 72 10.844409 3 N s 73 8.188323 3 N px 188 -7.544603 7 N s 103 5.910513 4 C py 160 5.905140 6 N px 97 -4.641402 4 C s 43 -4.457800 2 O s 206 4.468983 8 H s Vector 61 Occ=0.000000D+00 E= 3.382419D-01 MO Center= -9.3D-02, 1.6D+00, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 23.895178 6 N s 188 -18.932061 7 N s 190 -6.858793 7 N py 161 -6.689322 6 N py 14 5.951694 1 C s 101 -5.839397 4 C s 102 -4.383624 4 C px 160 3.637026 6 N px 103 3.467730 4 C py 226 -3.266742 10 H s Vector 62 Occ=0.000000D+00 E= 3.458112D-01 MO Center= 2.3D-01, 1.4D+00, -9.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 32.964865 6 N s 188 -28.175626 7 N s 14 19.485656 1 C s 101 -19.469238 4 C s 103 9.621269 4 C py 16 8.714731 1 C py 190 -7.882112 7 N py 161 -7.493399 6 N py 160 -6.429517 6 N px 97 -5.679978 4 C s Vector 63 Occ=0.000000D+00 E= 3.634440D-01 MO Center= 1.2D-01, 4.0D-01, -8.6D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 28.439179 6 N s 188 -23.832755 7 N s 101 -20.709923 4 C s 14 18.223441 1 C s 16 15.326618 1 C py 72 -10.750534 3 N s 190 -10.644292 7 N py 161 -8.642140 6 N py 103 7.823663 4 C py 130 6.842943 5 O s Vector 64 Occ=0.000000D+00 E= 3.763452D-01 MO Center= -3.6D-01, -1.0D+00, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.428417 2 O s 188 -12.220394 7 N s 101 -7.665459 4 C s 159 6.141597 6 N s 97 -5.651713 4 C s 160 -5.468728 6 N px 16 4.802527 1 C py 74 4.167029 3 N py 189 3.284085 7 N px 226 3.187192 10 H s Vector 65 Occ=0.000000D+00 E= 3.846989D-01 MO Center= -1.3D-01, -5.1D-01, 7.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.660412 4 C s 16 -10.150041 1 C py 159 -9.856059 6 N s 188 9.428630 7 N s 14 -7.469853 1 C s 190 6.518505 7 N py 43 -6.107991 2 O s 103 -5.782510 4 C py 160 -5.699901 6 N px 10 5.360035 1 C s Vector 66 Occ=0.000000D+00 E= 4.036824D-01 MO Center= -6.1D-01, 1.2D+00, -2.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.909032 5 O s 188 -9.668802 7 N s 74 -6.476133 3 N py 161 -5.048451 6 N py 97 -4.427829 4 C s 159 4.389306 6 N s 132 -4.142714 5 O py 45 -2.934576 2 O py 190 -2.843917 7 N py 43 -2.681859 2 O s Vector 67 Occ=0.000000D+00 E= 4.744517D-01 MO Center= -5.2D-01, -5.5D-02, -7.6D-03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.508903 6 N s 101 7.113462 4 C s 216 5.883303 9 H s 16 -4.816218 1 C py 73 4.209338 3 N px 130 -3.703513 5 O s 188 3.715592 7 N s 14 -3.467353 1 C s 226 3.255800 10 H s 12 -3.222583 1 C py Vector 68 Occ=0.000000D+00 E= 5.047426D-01 MO Center= 6.8D-02, 4.7D-01, -3.5D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.154562 6 N s 188 -13.416157 7 N s 97 -11.972869 4 C s 101 -10.552700 4 C s 14 8.105781 1 C s 10 7.550883 1 C s 190 -5.725379 7 N py 130 4.868811 5 O s 226 -4.130519 10 H s 161 -3.995727 6 N py Vector 69 Occ=0.000000D+00 E= 5.210611D-01 MO Center= -2.1D-01, -6.6D-01, 5.8D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.200480 6 N s 10 5.025144 1 C s 97 -4.731372 4 C s 188 -3.696147 7 N s 206 -3.547108 8 H s 16 -3.233278 1 C py 101 2.830529 4 C s 14 -2.650782 1 C s 130 2.356344 5 O s 190 -2.144322 7 N py Vector 70 Occ=0.000000D+00 E= 5.504876D-01 MO Center= -1.0D-01, -3.7D-01, 3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.377155 1 C s 188 -5.881350 7 N s 43 -3.233710 2 O s 160 2.606261 6 N px 14 2.467087 1 C s 6 -2.342734 1 C s 159 2.024838 6 N s 72 1.999943 3 N s 13 1.499317 1 C pz 45 -1.473105 2 O py Vector 71 Occ=0.000000D+00 E= 5.601013D-01 MO Center= -7.1D-02, -4.4D-01, -2.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 18.365039 1 C s 97 13.630363 4 C s 72 -7.052204 3 N s 14 5.944032 1 C s 101 5.912755 4 C s 73 -4.846968 3 N px 6 -4.736735 1 C s 184 -4.363536 7 N s 11 3.777438 1 C px 43 -3.514152 2 O s Vector 72 Occ=0.000000D+00 E= 5.789735D-01 MO Center= -2.9D-01, -1.3D+00, 3.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.387150 3 N s 10 -10.349670 1 C s 14 -8.655435 1 C s 68 5.515569 3 N s 16 -5.404845 1 C py 206 -5.275017 8 H s 74 -4.416571 3 N py 12 -4.204672 1 C py 97 -3.546736 4 C s 216 -3.518516 9 H s Vector 73 Occ=0.000000D+00 E= 6.010762D-01 MO Center= -1.8D-01, 1.2D-01, -3.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.697460 1 C s 72 -5.241564 3 N s 14 4.607336 1 C s 188 -4.605673 7 N s 68 -3.294490 3 N s 97 -3.068473 4 C s 159 2.771115 6 N s 16 2.574627 1 C py 101 -2.489524 4 C s 190 -2.092921 7 N py Vector 74 Occ=0.000000D+00 E= 6.083946D-01 MO Center= 4.9D-01, -1.2D-01, 9.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.050319 3 N s 188 8.013685 7 N s 68 6.470366 3 N s 14 -5.752607 1 C s 99 5.473086 4 C py 16 -5.380142 1 C py 130 -4.903666 5 O s 190 4.752292 7 N py 226 -4.203446 10 H s 159 -4.116745 6 N s Vector 75 Occ=0.000000D+00 E= 6.267270D-01 MO Center= -2.1D-01, -6.7D-01, 9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.097352 1 C s 13 1.391005 1 C pz 72 -1.170520 3 N s 75 -0.977787 3 N pz 160 -0.938368 6 N px 6 -0.925215 1 C s 28 -0.928671 1 C dyz 98 -0.891964 4 C px 73 -0.808485 3 N px 226 0.810198 10 H s Vector 76 Occ=0.000000D+00 E= 6.315895D-01 MO Center= -2.9D-02, -3.4D-01, 2.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.689479 4 C s 159 -10.264678 6 N s 188 9.534830 7 N s 10 -8.494309 1 C s 43 5.729458 2 O s 99 -5.600990 4 C py 160 5.248893 6 N px 155 -4.800849 6 N s 68 -4.367134 3 N s 93 -4.365598 4 C s Vector 77 Occ=0.000000D+00 E= 6.563066D-01 MO Center= -2.8D-01, 6.4D-01, -9.8D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.277763 6 N s 216 7.254033 9 H s 72 -6.357880 3 N s 73 5.577347 3 N px 226 -5.410550 10 H s 102 -5.053753 4 C px 101 -3.989493 4 C s 10 -3.879449 1 C s 161 3.888723 6 N py 98 -3.566795 4 C px Vector 78 Occ=0.000000D+00 E= 6.646400D-01 MO Center= 4.9D-02, -1.8D-01, 1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.807679 4 C s 11 -6.298775 1 C px 184 5.282377 7 N s 72 -5.225505 3 N s 188 3.517387 7 N s 43 -3.321136 2 O s 93 -3.106506 4 C s 39 -2.791940 2 O s 68 2.624572 3 N s 98 2.627168 4 C px Vector 79 Occ=0.000000D+00 E= 6.947476D-01 MO Center= -1.3D-01, -3.8D-01, 1.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.343014 6 N s 72 -2.797473 3 N s 98 -1.899261 4 C px 102 -1.844815 4 C px 226 -1.583400 10 H s 216 1.338899 9 H s 161 1.283000 6 N py 74 -1.243950 3 N py 100 1.152134 4 C pz 184 -1.022552 7 N s Vector 80 Occ=0.000000D+00 E= 7.211644D-01 MO Center= -5.8D-01, 3.8D-01, -5.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.069313 3 N s 101 -5.988487 4 C s 155 -5.258712 6 N s 12 -4.712696 1 C py 73 4.222489 3 N px 159 -3.788321 6 N s 69 3.389178 3 N px 98 3.365689 4 C px 10 -3.333059 1 C s 97 -3.074906 4 C s Vector 81 Occ=0.000000D+00 E= 7.249087D-01 MO Center= 1.8D-01, 4.7D-01, 2.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 1.516361 6 N px 216 -1.296087 9 H s 226 -1.206157 10 H s 97 -1.162335 4 C s 12 1.133099 1 C py 189 -1.114450 7 N px 73 -1.078468 3 N px 72 1.060546 3 N s 190 -1.006290 7 N py 162 0.966109 6 N pz Vector 82 Occ=0.000000D+00 E= 7.315085D-01 MO Center= -5.4D-02, -3.3D-01, 4.6D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.002504 1 C s 101 -9.121429 4 C s 99 -7.371446 4 C py 72 -6.621589 3 N s 184 5.363773 7 N s 130 5.096307 5 O s 16 4.394755 1 C py 126 3.119091 5 O s 161 2.742065 6 N py 68 -2.673193 3 N s Vector 83 Occ=0.000000D+00 E= 7.338225D-01 MO Center= -2.2D-01, 1.1D+00, -2.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.419714 4 C s 101 6.934656 4 C s 130 -6.280767 5 O s 10 5.098020 1 C s 98 -5.078007 4 C px 99 4.202560 4 C py 160 -3.934220 6 N px 14 -3.712318 1 C s 16 -3.355759 1 C py 226 3.289414 10 H s Vector 84 Occ=0.000000D+00 E= 7.706303D-01 MO Center= 2.4D-01, 4.6D-01, 1.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.864501 6 N s 155 -5.411127 6 N s 101 -5.017224 4 C s 160 -3.021543 6 N px 188 2.916022 7 N s 68 -2.740192 3 N s 11 -2.463622 1 C px 72 -2.301068 3 N s 151 1.910383 6 N s 43 -1.785932 2 O s Vector 85 Occ=0.000000D+00 E= 7.749829D-01 MO Center= 3.8D-01, 2.4D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.570301 6 N s 155 -5.220139 6 N s 101 -3.973435 4 C s 72 -3.208664 3 N s 68 -3.087559 3 N s 73 -2.687352 3 N px 160 -2.667177 6 N px 11 -2.351926 1 C px 151 1.832508 6 N s 98 -1.807931 4 C px Vector 86 Occ=0.000000D+00 E= 8.207683D-01 MO Center= 6.0D-01, 9.2D-02, 5.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.171141 4 C s 188 9.508801 7 N s 159 -7.917848 6 N s 10 6.433544 1 C s 68 -5.792909 3 N s 43 -5.430633 2 O s 161 4.433515 6 N py 160 4.066757 6 N px 226 -4.007685 10 H s 156 3.428134 6 N px Vector 87 Occ=0.000000D+00 E= 8.289134D-01 MO Center= -1.8D-01, 1.1D-01, 3.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.117235 3 N s 72 -8.072576 3 N s 97 -5.950528 4 C s 184 -5.836912 7 N s 160 -5.595979 6 N px 159 5.283103 6 N s 155 -4.313762 6 N s 226 4.156803 10 H s 73 -3.977327 3 N px 101 -3.637772 4 C s Vector 88 Occ=0.000000D+00 E= 8.360130D-01 MO Center= 1.5D-01, -3.8D-02, -2.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.268934 1 C s 72 -6.477194 3 N s 184 -5.466692 7 N s 73 -4.577236 3 N px 68 4.505461 3 N s 155 -4.108611 6 N s 14 3.593853 1 C s 97 3.308736 4 C s 216 -3.016590 9 H s 160 -2.863241 6 N px Vector 89 Occ=0.000000D+00 E= 8.431415D-01 MO Center= 7.3D-01, -5.5D-01, 1.1D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -19.393029 7 N s 159 17.744366 6 N s 10 8.944418 1 C s 14 8.602942 1 C s 101 -7.606198 4 C s 68 -5.044688 3 N s 99 3.890267 4 C py 160 -3.552985 6 N px 130 -3.285983 5 O s 184 3.026302 7 N s Vector 90 Occ=0.000000D+00 E= 8.563094D-01 MO Center= 5.6D-01, -7.5D-02, 2.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.962159 6 N s 188 -3.919236 7 N s 155 -2.588296 6 N s 160 -2.260325 6 N px 10 2.169012 1 C s 101 -1.971876 4 C s 12 1.615749 1 C py 184 -1.502225 7 N s 43 1.464664 2 O s 72 -1.465066 3 N s Vector 91 Occ=0.000000D+00 E= 8.597125D-01 MO Center= -5.9D-01, -6.9D-01, 8.9D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -12.434454 7 N s 159 11.539900 6 N s 68 9.858691 3 N s 101 -9.669708 4 C s 14 8.774903 1 C s 184 6.943781 7 N s 10 -5.896636 1 C s 16 4.597545 1 C py 12 -4.426167 1 C py 190 -3.924132 7 N py Vector 92 Occ=0.000000D+00 E= 8.685249D-01 MO Center= -1.6D-01, -9.1D-01, 7.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.633109 4 C s 11 1.611145 1 C px 101 -1.528371 4 C s 226 -1.434702 10 H s 160 1.350803 6 N px 73 1.316590 3 N px 188 -1.260229 7 N s 14 1.160253 1 C s 16 1.113104 1 C py 26 -1.086919 1 C dxz Vector 93 Occ=0.000000D+00 E= 9.215198D-01 MO Center= 1.9D-01, -4.7D-01, 1.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.512711 6 N s 159 -10.317316 6 N s 101 9.075239 4 C s 16 -7.576183 1 C py 43 -7.561203 2 O s 14 -7.337149 1 C s 188 6.133216 7 N s 97 -5.528288 4 C s 184 -5.418611 7 N s 72 4.629646 3 N s Vector 94 Occ=0.000000D+00 E= 9.492541D-01 MO Center= -2.7D-02, -1.9D-01, -1.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.152639 7 N s 10 -8.225942 1 C s 68 5.880699 3 N s 11 -5.550064 1 C px 155 -4.616870 6 N s 12 -4.222999 1 C py 43 -3.765085 2 O s 185 -3.602513 7 N px 98 3.114377 4 C px 72 2.833644 3 N s Vector 95 Occ=0.000000D+00 E= 9.584830D-01 MO Center= -4.9D-02, -8.1D-02, 2.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.267481 7 N s 155 -6.950804 6 N s 188 -6.528190 7 N s 159 5.065435 6 N s 11 -4.387167 1 C px 43 -4.226110 2 O s 130 3.806239 5 O s 12 -3.701478 1 C py 10 -3.543811 1 C s 161 -3.014203 6 N py Vector 96 Occ=0.000000D+00 E= 9.704206D-01 MO Center= 6.9D-01, -2.0D-01, 1.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.754241 6 N s 188 -17.710872 7 N s 155 -9.950447 6 N s 14 7.581699 1 C s 10 7.324027 1 C s 101 -7.243490 4 C s 99 -6.975540 4 C py 190 -6.754118 7 N py 68 -5.859699 3 N s 130 5.829070 5 O s Vector 97 Occ=0.000000D+00 E= 1.008954D+00 MO Center= -3.4D-01, -6.6D-01, 8.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -6.834152 7 N s 10 6.632998 1 C s 69 -5.330081 3 N px 97 4.918889 4 C s 99 -4.213825 4 C py 68 -3.873939 3 N s 155 -3.593502 6 N s 39 -3.297154 2 O s 11 3.230618 1 C px 215 -2.296259 9 H s Vector 98 Occ=0.000000D+00 E= 1.032032D+00 MO Center= -5.0D-02, 1.3D-01, 4.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -2.362681 4 C s 68 2.212804 3 N s 159 1.322903 6 N s 99 1.286355 4 C py 71 1.263940 3 N pz 188 -1.257451 7 N s 10 -1.243369 1 C s 28 -1.224813 1 C dyz 156 -1.090775 6 N px 39 1.045136 2 O s Vector 99 Occ=0.000000D+00 E= 1.063223D+00 MO Center= 2.8D-02, 3.3D-02, 1.9D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.649703 2 O s 101 -5.064874 4 C s 39 -4.358817 2 O s 126 -4.374405 5 O s 97 -3.955647 4 C s 99 3.888660 4 C py 16 3.435607 1 C py 93 2.952565 4 C s 14 2.914011 1 C s 156 2.823189 6 N px Vector 100 Occ=0.000000D+00 E= 1.071949D+00 MO Center= -1.3D-01, 4.0D-01, 1.8D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.751139 5 O s 43 5.581476 2 O s 99 -5.424086 4 C py 188 -3.813539 7 N s 126 3.118678 5 O s 128 -2.942147 5 O py 160 2.662213 6 N px 12 2.548346 1 C py 226 -2.307159 10 H s 16 2.279913 1 C py Vector 101 Occ=0.000000D+00 E= 1.092026D+00 MO Center= -4.5D-01, 6.4D-02, -2.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.648965 7 N s 188 4.952902 7 N s 97 4.613323 4 C s 159 -4.495443 6 N s 101 4.444611 4 C s 68 -3.948721 3 N s 99 -3.936809 4 C py 11 -3.573400 1 C px 156 3.027994 6 N px 14 -2.969247 1 C s Vector 102 Occ=0.000000D+00 E= 1.102329D+00 MO Center= -6.6D-01, -6.9D-01, -6.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.157934 7 N s 101 6.593948 4 C s 159 -6.420848 6 N s 184 5.799925 7 N s 14 -5.037590 1 C s 43 -4.750121 2 O s 16 -4.646899 1 C py 11 -4.127768 1 C px 156 3.418062 6 N px 68 -3.312962 3 N s Vector 103 Occ=0.000000D+00 E= 1.112430D+00 MO Center= -4.8D-01, -3.5D-01, -2.6D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.087488 7 N s 10 -7.164001 1 C s 101 -4.805740 4 C s 69 4.580367 3 N px 97 4.489441 4 C s 14 3.964247 1 C s 16 3.402876 1 C py 185 -2.801429 7 N px 103 2.620952 4 C py 155 -2.598399 6 N s Vector 104 Occ=0.000000D+00 E= 1.152621D+00 MO Center= -7.2D-01, -1.2D+00, 1.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 -1.818906 2 O pz 10 1.807106 1 C s 71 -1.531742 3 N pz 68 -1.515626 3 N s 17 -1.198474 1 C pz 46 1.148134 2 O pz 184 -1.128994 7 N s 115 -1.026493 4 C dyz 72 -0.920420 3 N s 100 0.853783 4 C pz Vector 105 Occ=0.000000D+00 E= 1.181426D+00 MO Center= -4.3D-01, 8.6D-01, -9.3D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.346589 2 O s 184 -6.610660 7 N s 11 4.510094 1 C px 126 3.943594 5 O s 130 -3.840509 5 O s 12 3.729886 1 C py 14 2.470671 1 C s 97 2.167207 4 C s 226 -2.027292 10 H s 155 1.884138 6 N s Vector 106 Occ=0.000000D+00 E= 1.199368D+00 MO Center= -3.3D-01, -1.2D-01, -1.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.334671 4 C s 68 -11.959551 3 N s 155 -8.247098 6 N s 184 7.894109 7 N s 11 -6.511535 1 C px 99 -5.200882 4 C py 72 -5.090565 3 N s 69 -4.520380 3 N px 156 4.137116 6 N px 188 2.922112 7 N s Vector 107 Occ=0.000000D+00 E= 1.216261D+00 MO Center= -2.7D-02, 5.8D-01, 1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.161360 1 C s 184 -3.982488 7 N s 157 -2.766576 6 N py 188 -2.186446 7 N s 6 -2.074846 1 C s 99 2.064565 4 C py 29 -1.840825 1 C dzz 74 1.698738 3 N py 155 1.527716 6 N s 102 1.507579 4 C px Vector 108 Occ=0.000000D+00 E= 1.225959D+00 MO Center= -2.9D-01, 1.4D+00, -1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.581455 1 C s 97 5.190094 4 C s 68 -5.139298 3 N s 72 -2.426997 3 N s 155 -2.034886 6 N s 12 2.013973 1 C py 14 1.952397 1 C s 156 1.922140 6 N px 11 -1.800599 1 C px 129 -1.677726 5 O pz Vector 109 Occ=0.000000D+00 E= 1.247882D+00 MO Center= 5.5D-02, 1.3D+00, -7.6D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.691511 1 C s 188 -4.496416 7 N s 14 3.429042 1 C s 68 -3.406577 3 N s 159 3.157468 6 N s 39 -2.850156 2 O s 126 2.853724 5 O s 101 -2.798709 4 C s 184 2.464296 7 N s 70 2.236811 3 N py Vector 110 Occ=0.000000D+00 E= 1.260039D+00 MO Center= -5.8D-02, 7.2D-01, -5.4D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.679072 1 C s 97 3.196795 4 C s 72 -3.108006 3 N s 101 2.422824 4 C s 155 -2.362804 6 N s 157 -2.291676 6 N py 127 -1.768497 5 O px 11 -1.721838 1 C px 98 1.579768 4 C px 6 -1.562068 1 C s Vector 111 Occ=0.000000D+00 E= 1.300311D+00 MO Center= -6.9D-01, -2.3D-02, -1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.030346 4 C s 159 -9.001791 6 N s 39 8.206544 2 O s 188 7.758486 7 N s 126 -7.636476 5 O s 10 -6.173464 1 C s 70 -5.899171 3 N py 11 5.078231 1 C px 12 5.070442 1 C py 184 -4.889350 7 N s Vector 112 Occ=0.000000D+00 E= 1.326007D+00 MO Center= -1.0D-01, -2.6D-01, -2.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 11.557979 1 C py 39 9.846966 2 O s 97 -8.558657 4 C s 10 7.925215 1 C s 68 -6.235361 3 N s 126 -4.682632 5 O s 70 4.392719 3 N py 188 -4.098229 7 N s 159 3.659707 6 N s 69 -3.571157 3 N px Vector 113 Occ=0.000000D+00 E= 1.347269D+00 MO Center= 3.2D-01, 1.4D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.772962 1 C s 184 9.895511 7 N s 159 7.793361 6 N s 157 6.907957 6 N py 126 5.415189 5 O s 188 -5.307682 7 N s 99 -5.207968 4 C py 155 -5.022729 6 N s 97 -4.969500 4 C s 68 -4.287213 3 N s Vector 114 Occ=0.000000D+00 E= 1.372351D+00 MO Center= 3.1D-01, 1.6D-01, 8.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.528325 4 C s 184 -5.381849 7 N s 157 -4.358594 6 N py 159 -4.215785 6 N s 98 3.870536 4 C px 12 3.485560 1 C py 69 -2.537748 3 N px 70 2.331530 3 N py 186 -2.178241 7 N py 39 2.014056 2 O s Vector 115 Occ=0.000000D+00 E= 1.417708D+00 MO Center= -2.2D-01, -1.5D+00, 1.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.482580 1 C s 39 6.373198 2 O s 6 -4.365857 1 C s 97 4.320404 4 C s 11 4.046291 1 C px 184 -3.559669 7 N s 27 -3.441585 1 C dyy 101 3.387482 4 C s 99 -3.213292 4 C py 24 -3.100936 1 C dxx Vector 116 Occ=0.000000D+00 E= 1.424991D+00 MO Center= -5.0D-01, -1.6D-01, -9.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.638800 1 C s 99 5.458519 4 C py 68 4.688168 3 N s 97 4.705308 4 C s 126 -4.459538 5 O s 101 3.722753 4 C s 130 -3.529575 5 O s 43 -3.462333 2 O s 216 -2.960069 9 H s 6 -2.873658 1 C s Vector 117 Occ=0.000000D+00 E= 1.436365D+00 MO Center= -1.1D-01, 6.0D-01, -2.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.890938 4 C s 99 7.812001 4 C py 126 -6.926084 5 O s 10 6.702858 1 C s 155 5.478244 6 N s 184 -4.577098 7 N s 130 -4.456596 5 O s 69 4.152173 3 N px 226 -3.975888 10 H s 216 3.859708 9 H s Vector 118 Occ=0.000000D+00 E= 1.459812D+00 MO Center= -2.3D-01, 2.8D-01, 2.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.847848 1 C s 99 6.451473 4 C py 68 5.058606 3 N s 126 -4.798006 5 O s 6 -2.752601 1 C s 130 -2.747712 5 O s 188 -2.708186 7 N s 72 2.499456 3 N s 226 2.291007 10 H s 161 -2.205146 6 N py Vector 119 Occ=0.000000D+00 E= 1.507626D+00 MO Center= -3.8D-01, -3.5D-02, -5.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.602520 5 O s 155 -8.912389 6 N s 99 -8.714102 4 C py 184 7.926361 7 N s 159 -6.948263 6 N s 98 4.254728 4 C px 156 3.752411 6 N px 10 -3.437623 1 C s 130 3.052728 5 O s 12 -3.031742 1 C py Vector 120 Occ=0.000000D+00 E= 1.527275D+00 MO Center= 1.6D-01, 3.1D-01, 6.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.115728 4 C s 93 -4.840755 4 C s 101 4.347956 4 C s 72 -4.307916 3 N s 114 -4.043503 4 C dyy 156 -3.732777 6 N px 184 3.711994 7 N s 111 -3.679475 4 C dxx 157 3.620089 6 N py 116 -3.278284 4 C dzz Vector 121 Occ=0.000000D+00 E= 1.560754D+00 MO Center= -2.2D-01, 5.8D-01, -4.4D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.200519 6 N s 126 7.047049 5 O s 97 6.283832 4 C s 188 5.483988 7 N s 70 5.380500 3 N py 101 5.030785 4 C s 11 -4.722021 1 C px 72 -4.466258 3 N s 93 -4.483224 4 C s 39 -4.176945 2 O s Vector 122 Occ=0.000000D+00 E= 1.579357D+00 MO Center= -2.0D-01, -3.2D-01, -6.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.607340 4 C s 68 -11.874566 3 N s 10 11.170642 1 C s 72 -9.349058 3 N s 99 -9.337821 4 C py 69 -7.599186 3 N px 155 -6.274539 6 N s 156 5.704394 6 N px 14 4.779969 1 C s 126 4.602143 5 O s Vector 123 Occ=0.000000D+00 E= 1.583196D+00 MO Center= -1.2D-01, 1.4D-01, -3.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.400220 6 N s 70 -4.911923 3 N py 101 -4.674064 4 C s 14 4.516278 1 C s 188 -4.300338 7 N s 97 -4.117174 4 C s 126 -4.113057 5 O s 98 -3.472845 4 C px 10 3.205212 1 C s 93 3.105644 4 C s Vector 124 Occ=0.000000D+00 E= 1.588047D+00 MO Center= 1.6D-01, -2.8D-01, 1.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.170297 4 C s 10 -3.675116 1 C s 126 3.076653 5 O s 14 -2.932562 1 C s 188 2.777741 7 N s 159 -2.659204 6 N s 101 2.596670 4 C s 99 -2.583514 4 C py 155 -2.446925 6 N s 93 -2.031935 4 C s Vector 125 Occ=0.000000D+00 E= 1.607100D+00 MO Center= 8.8D-02, 3.8D-01, -5.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.839732 4 C s 99 -7.264525 4 C py 155 -7.101813 6 N s 156 7.028540 6 N px 126 5.179354 5 O s 160 4.851840 6 N px 226 -4.552726 10 H s 225 -4.462229 10 H s 188 4.379888 7 N s 10 -4.273219 1 C s Vector 126 Occ=0.000000D+00 E= 1.641833D+00 MO Center= 8.0D-02, 2.1D-02, 2.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.677598 3 N s 155 -6.099391 6 N s 184 -5.826522 7 N s 69 4.983809 3 N px 11 3.766732 1 C px 126 -3.564114 5 O s 156 3.513312 6 N px 215 3.211725 9 H s 188 -3.118529 7 N s 99 2.928641 4 C py Vector 127 Occ=0.000000D+00 E= 1.719800D+00 MO Center= 5.9D-01, 1.1D-01, 9.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.828568 3 N s 97 -1.598607 4 C s 202 1.519890 7 N dyz 173 1.454368 6 N dyz 99 1.386967 4 C py 155 1.391622 6 N s 70 -1.379182 3 N py 171 1.370614 6 N dxz 126 -1.354469 5 O s 187 1.247695 7 N pz Vector 128 Occ=0.000000D+00 E= 1.743819D+00 MO Center= -1.7D-01, 1.4D+00, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.770786 3 N s 12 -6.202118 1 C py 69 5.228768 3 N px 39 -4.157939 2 O s 184 4.018522 7 N s 10 -3.896196 1 C s 72 3.256677 3 N s 156 -3.148208 6 N px 155 2.860906 6 N s 215 2.755679 9 H s Vector 129 Occ=0.000000D+00 E= 1.828799D+00 MO Center= 1.9D-01, 2.6D-01, 2.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.480719 3 N s 97 -8.131754 4 C s 10 -5.349444 1 C s 159 4.269130 6 N s 184 3.354269 7 N s 155 3.159292 6 N s 70 -2.969996 3 N py 98 -2.967488 4 C px 69 2.655818 3 N px 157 2.565125 6 N py Vector 130 Occ=0.000000D+00 E= 1.850757D+00 MO Center= -4.8D-01, -2.1D-01, -3.0D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 -1.239046 4 C dxz 55 1.180263 2 O dxz 142 1.067277 5 O dxz 184 1.062275 7 N s 26 -0.856246 1 C dxz 57 -0.719221 2 O dyz 10 -0.643955 1 C s 71 -0.631390 3 N pz 185 -0.633455 7 N px 173 0.593535 6 N dyz Vector 131 Occ=0.000000D+00 E= 1.885226D+00 MO Center= -1.9D-02, 4.5D-02, 2.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.324249 7 N s 10 -9.254850 1 C s 68 6.024827 3 N s 14 -5.987761 1 C s 101 5.261551 4 C s 69 4.990067 3 N px 11 -4.934606 1 C px 185 -3.964533 7 N px 12 -3.925463 1 C py 72 3.785564 3 N s Vector 132 Occ=0.000000D+00 E= 1.936220D+00 MO Center= 2.5D-01, -4.5D-01, 1.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.783230 7 N s 155 -8.245131 6 N s 68 -5.826055 3 N s 186 5.744751 7 N py 157 5.134426 6 N py 97 5.074219 4 C s 99 -4.653561 4 C py 10 -4.131304 1 C s 180 -3.571297 7 N s 14 3.116451 1 C s Vector 133 Occ=0.000000D+00 E= 1.955726D+00 MO Center= -1.0D-01, 8.9D-02, 2.5D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.068756 3 N s 184 4.439744 7 N s 155 3.201270 6 N s 12 -3.033527 1 C py 87 -2.797646 3 N dzz 72 -2.640343 3 N s 64 -2.201574 3 N s 215 -2.176829 9 H s 24 -2.081258 1 C dxx 27 -2.077967 1 C dyy Vector 134 Occ=0.000000D+00 E= 2.011820D+00 MO Center= 2.0D-01, -6.5D-03, 4.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 11.910433 6 N s 184 -11.782413 7 N s 11 5.621203 1 C px 185 4.649606 7 N px 68 3.926156 3 N s 98 -3.137359 4 C px 156 -3.024241 6 N px 10 2.431508 1 C s 101 2.407435 4 C s 97 -2.369157 4 C s Vector 135 Occ=0.000000D+00 E= 2.022565D+00 MO Center= -9.5D-02, -7.4D-02, 1.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.888894 6 N s 159 -5.383308 6 N s 68 -3.218951 3 N s 184 -3.206494 7 N s 188 3.178476 7 N s 101 2.376079 4 C s 72 2.082489 3 N s 14 -1.860033 1 C s 186 -1.644331 7 N py 113 -1.536434 4 C dxz Vector 136 Occ=0.000000D+00 E= 2.028454D+00 MO Center= 4.7D-01, 1.4D-01, 7.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 15.730503 6 N s 159 -12.984706 6 N s 188 7.861080 7 N s 68 -5.548272 3 N s 101 5.560939 4 C s 72 4.062748 3 N s 14 -3.915340 1 C s 225 -3.770985 10 H s 161 3.568120 6 N py 160 3.044470 6 N px Vector 137 Occ=0.000000D+00 E= 2.051629D+00 MO Center= -5.6D-01, -1.1D+00, 3.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.255763 1 C dyz 57 1.715610 2 O dyz 26 1.531487 1 C dxz 84 -1.296070 3 N dxz 115 -1.049189 4 C dyz 42 0.955087 2 O pz 73 0.939960 3 N px 160 0.910052 6 N px 155 0.880263 6 N s 216 0.814780 9 H s Vector 138 Occ=0.000000D+00 E= 2.107820D+00 MO Center= 1.9D-01, -3.4D-01, 6.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.889248 3 N s 10 -4.952122 1 C s 184 3.391647 7 N s 99 3.284246 4 C py 157 -3.172959 6 N py 186 -2.831349 7 N py 185 -2.801639 7 N px 201 -2.681588 7 N dyy 159 -2.340118 6 N s 188 2.237155 7 N s Vector 139 Occ=0.000000D+00 E= 2.147665D+00 MO Center= -4.7D-02, -1.1D-01, 4.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.462709 9 H s 39 -5.736639 2 O s 72 5.500780 3 N s 159 5.458434 6 N s 188 -5.464517 7 N s 225 4.321369 10 H s 114 3.996298 4 C dyy 82 -3.625894 3 N dxx 184 3.490003 7 N s 126 -3.391020 5 O s Vector 140 Occ=0.000000D+00 E= 2.174098D+00 MO Center= -1.7D-01, -4.0D-01, -6.1D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.084252 7 N s 39 5.284307 2 O s 114 4.618032 4 C dyy 205 -4.225634 8 H s 225 3.664534 10 H s 68 3.127053 3 N s 40 3.087582 2 O px 126 -2.858122 5 O s 27 -2.827403 1 C dyy 155 -2.829797 6 N s Vector 141 Occ=0.000000D+00 E= 2.209223D+00 MO Center= 2.3D-01, -7.3D-01, 1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.702961 7 N s 188 -8.430664 7 N s 155 -6.374292 6 N s 159 4.400615 6 N s 68 -4.138665 3 N s 25 4.043714 1 C dxy 180 -3.620014 7 N s 14 3.528740 1 C s 203 -3.017871 7 N dzz 198 -2.935408 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.231234D+00 MO Center= -1.6D-01, 1.4D+00, -2.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 3.077485 4 C dyz 144 1.974442 5 O dyz 155 1.869737 6 N s 225 -1.748102 10 H s 12 1.590849 1 C py 114 -1.302416 4 C dyy 159 -1.269100 6 N s 129 -1.229921 5 O pz 43 1.194632 2 O s 184 -1.089252 7 N s Vector 143 Occ=0.000000D+00 E= 2.243188D+00 MO Center= 3.1D-01, -9.1D-02, 7.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.294733 7 N s 184 -4.760090 7 N s 215 3.125833 9 H s 14 -2.908266 1 C s 130 -2.604516 5 O s 43 -2.547506 2 O s 12 -2.522493 1 C py 225 2.399371 10 H s 159 -2.243636 6 N s 99 2.150941 4 C py Vector 144 Occ=0.000000D+00 E= 2.378090D+00 MO Center= 2.3D-02, 3.4D-01, -1.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.103468 6 N s 215 4.978639 9 H s 225 -4.897998 10 H s 72 -4.162967 3 N s 82 -3.889451 3 N dxx 188 -3.596339 7 N s 155 -3.565945 6 N s 169 3.580927 6 N dxx 112 3.546954 4 C dxy 151 3.087562 6 N s Vector 145 Occ=0.000000D+00 E= 2.391681D+00 MO Center= -3.2D-01, -8.5D-01, 5.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.307814 6 N s 155 -5.650538 6 N s 205 5.524959 8 H s 39 -5.386365 2 O s 188 -4.747392 7 N s 68 -3.003098 3 N s 10 2.973039 1 C s 70 2.800139 3 N py 101 -2.425652 4 C s 215 -2.243363 9 H s Vector 146 Occ=0.000000D+00 E= 2.541630D+00 MO Center= -2.5D-01, -1.0D+00, 1.0D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.755909 2 O s 12 4.101460 1 C py 225 -3.634776 10 H s 41 3.470890 2 O py 11 2.656454 1 C px 156 2.523299 6 N px 6 -2.485382 1 C s 27 -2.472810 1 C dyy 40 2.392985 2 O px 157 2.387690 6 N py Vector 147 Occ=0.000000D+00 E= 2.592988D+00 MO Center= -4.1D-01, -1.2D+00, 8.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.105290 2 O s 25 -4.131162 1 C dxy 12 3.074911 1 C py 14 2.270632 1 C s 205 -2.216421 8 H s 184 2.126895 7 N s 41 2.037251 2 O py 24 -1.903836 1 C dxx 101 -1.797624 4 C s 68 -1.737943 3 N s Vector 148 Occ=0.000000D+00 E= 2.668672D+00 MO Center= 3.9D-02, 1.3D+00, -7.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.071118 4 C dxy 159 -3.793620 6 N s 188 3.081135 7 N s 25 3.033995 1 C dxy 126 2.705204 5 O s 14 -2.363196 1 C s 101 2.303473 4 C s 155 2.247667 6 N s 39 -1.945850 2 O s 172 -1.856922 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.713437D+00 MO Center= -2.6D-01, 1.9D+00, -1.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.955259 5 O s 99 -7.434798 4 C py 128 -6.195250 5 O py 39 -6.127034 2 O s 184 5.055999 7 N s 12 -4.572973 1 C py 93 -4.578970 4 C s 155 -4.565027 6 N s 114 -4.104904 4 C dyy 97 -3.368880 4 C s Vector 150 Occ=0.000000D+00 E= 2.811158D+00 MO Center= -6.4D-01, -1.8D+00, 1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.499179 4 C s 68 -4.456841 3 N s 14 -4.340139 1 C s 16 -4.195820 1 C py 39 3.573162 2 O s 43 -3.529625 2 O s 188 2.994342 7 N s 10 2.717279 1 C s 72 2.539814 3 N s 159 -2.455009 6 N s Vector 151 Occ=0.000000D+00 E= 2.891538D+00 MO Center= -2.5D-01, -6.0D-01, 4.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.692884 1 C pz 5 -1.187462 1 C pz 73 -1.009443 3 N px 160 -0.933246 6 N px 216 -0.803769 9 H s 10 0.791329 1 C s 69 -0.792493 3 N px 226 0.754244 10 H s 96 0.741007 4 C pz 215 -0.700969 9 H s Vector 152 Occ=0.000000D+00 E= 2.916123D+00 MO Center= -1.8D-01, 7.8D-01, -7.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.712329 4 C pz 92 -1.168205 4 C pz 39 0.846328 2 O s 100 -0.835891 4 C pz 9 -0.773679 1 C pz 144 0.619163 5 O dyz 73 -0.598566 3 N px 160 -0.566029 6 N px 5 0.520126 1 C pz 70 -0.477518 3 N py Vector 153 Occ=0.000000D+00 E= 3.069734D+00 MO Center= -1.3D-01, 5.0D-01, -4.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.683833 7 N s 69 4.532854 3 N px 215 4.512148 9 H s 225 -4.302933 10 H s 159 -4.028363 6 N s 156 3.773268 6 N px 188 2.648963 7 N s 72 2.350152 3 N s 11 -2.300566 1 C px 101 2.170227 4 C s Vector 154 Occ=0.000000D+00 E= 3.197776D+00 MO Center= -5.7D-01, 6.5D-01, -9.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.430437 5 O s 39 4.994172 2 O s 43 -3.169831 2 O s 143 -2.206548 5 O dyy 99 -2.157314 4 C py 140 -2.075927 5 O dxx 145 -2.051065 5 O dzz 130 -1.908724 5 O s 184 -1.844826 7 N s 155 -1.778822 6 N s Vector 155 Occ=0.000000D+00 E= 3.224887D+00 MO Center= -4.2D-01, -9.7D-02, -2.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.167913 5 O s 39 -5.417333 2 O s 12 -3.078995 1 C py 69 2.701177 3 N px 72 2.694087 3 N s 114 -2.676981 4 C dyy 159 2.593667 6 N s 156 -2.173612 6 N px 225 1.995592 10 H s 93 -1.969045 4 C s Vector 156 Occ=0.000000D+00 E= 3.245706D+00 MO Center= -3.1D-01, 1.6D-01, -1.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.551302 5 O s 39 -4.773225 2 O s 184 3.715924 7 N s 99 -3.589947 4 C py 155 -3.001907 6 N s 72 -2.161477 3 N s 68 -2.061894 3 N s 157 1.903461 6 N py 14 1.862423 1 C s 69 -1.827777 3 N px Vector 157 Occ=0.000000D+00 E= 3.270067D+00 MO Center= -8.6D-02, -5.6D-02, 2.1D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.927713 5 O s 184 4.837155 7 N s 39 -3.917450 2 O s 99 -3.931432 4 C py 155 -3.477537 6 N s 156 2.634324 6 N px 68 -2.526581 3 N s 225 -2.430607 10 H s 72 -2.329379 3 N s 157 2.328107 6 N py Vector 158 Occ=0.000000D+00 E= 3.292977D+00 MO Center= -2.4D-01, 1.3D-01, -2.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.661912 2 O s 69 2.155437 3 N px 215 1.705100 9 H s 72 1.592253 3 N s 99 1.571995 4 C py 184 -1.578520 7 N s 126 -1.475865 5 O s 155 1.362190 6 N s 22 -1.235500 1 C dyz 114 -1.097044 4 C dyy Vector 159 Occ=0.000000D+00 E= 3.334906D+00 MO Center= -2.0D-01, 3.8D-01, -3.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.988116 7 N s 39 -1.611999 2 O s 11 -1.458228 1 C px 155 -1.391353 6 N s 10 -1.329344 1 C s 107 1.323573 4 C dxz 113 -1.126012 4 C dxz 99 -0.945086 4 C py 157 0.931337 6 N py 22 -0.866133 1 C dyz Vector 160 Occ=0.000000D+00 E= 3.401430D+00 MO Center= -2.8D-01, 4.0D-01, -6.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.128722 4 C s 68 -3.793133 3 N s 155 -3.104100 6 N s 99 -3.085542 4 C py 184 2.997040 7 N s 10 -2.550752 1 C s 11 -1.995739 1 C px 130 1.513541 5 O s 159 -1.476872 6 N s 95 1.438635 4 C py Vector 161 Occ=0.000000D+00 E= 3.442829D+00 MO Center= -1.1D-01, 1.2D-01, -4.8D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.624710 1 C s 184 -3.420611 7 N s 126 -2.705488 5 O s 97 2.183038 4 C s 155 2.061295 6 N s 68 -1.921364 3 N s 159 -1.887265 6 N s 39 1.611142 2 O s 101 1.529147 4 C s 12 1.346571 1 C py Vector 162 Occ=0.000000D+00 E= 3.445278D+00 MO Center= -1.8D-01, 3.6D-01, -1.8D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.026148 7 N s 126 2.532365 5 O s 10 -2.274117 1 C s 99 -1.860727 4 C py 155 -1.771185 6 N s 39 -1.560588 2 O s 11 -1.465968 1 C px 109 1.364779 4 C dyz 115 -1.176378 4 C dyz 12 -1.060582 1 C py Vector 163 Occ=0.000000D+00 E= 3.464730D+00 MO Center= -2.4D-01, 2.6D-01, -3.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.052460 6 N s 97 -3.286438 4 C s 156 -2.527234 6 N px 98 -1.904074 4 C px 112 1.827937 4 C dxy 99 1.726972 4 C py 25 1.628286 1 C dxy 10 -1.606600 1 C s 225 1.592576 10 H s 184 -1.576688 7 N s Vector 164 Occ=0.000000D+00 E= 3.529477D+00 MO Center= -2.4D-01, 4.2D-01, -4.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.852713 3 N s 112 -2.665722 4 C dxy 97 -2.649297 4 C s 69 2.451032 3 N px 99 2.213113 4 C py 98 2.081941 4 C px 94 1.997085 4 C px 70 1.849613 3 N py 39 1.736341 2 O s 27 -1.699611 1 C dyy Vector 165 Occ=0.000000D+00 E= 3.573797D+00 MO Center= 1.8D-02, 1.4D-01, 1.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.730857 3 N s 155 3.730443 6 N s 10 -3.216267 1 C s 69 3.101600 3 N px 215 2.794225 9 H s 126 -2.536345 5 O s 68 2.483148 3 N s 99 2.072223 4 C py 159 -2.035060 6 N s 225 -1.971500 10 H s Vector 166 Occ=0.000000D+00 E= 3.618899D+00 MO Center= -1.6D-01, -3.2D-01, 3.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.366533 1 C s 97 -3.170620 4 C s 70 2.648058 3 N py 99 2.098859 4 C py 215 2.001961 9 H s 7 -1.577647 1 C px 12 1.571617 1 C py 184 1.429029 7 N s 69 1.397418 3 N px 155 1.367567 6 N s Vector 167 Occ=0.000000D+00 E= 3.667735D+00 MO Center= -5.7D-02, -3.3D-01, 5.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.952133 7 N s 39 5.589747 2 O s 159 4.823513 6 N s 126 -4.452670 5 O s 10 4.338889 1 C s 188 -4.314594 7 N s 155 4.045922 6 N s 12 3.555212 1 C py 25 -3.468860 1 C dxy 185 2.704257 7 N px Vector 168 Occ=0.000000D+00 E= 3.676140D+00 MO Center= 2.9D-01, 2.7D-01, 3.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.373258 1 C s 184 -1.757617 7 N s 188 -1.696865 7 N s 159 1.252975 6 N s 126 -1.173610 5 O s 155 1.044243 6 N s 216 -0.971517 9 H s 6 -0.919197 1 C s 99 0.889491 4 C py 73 -0.867523 3 N px Vector 169 Occ=0.000000D+00 E= 3.691509D+00 MO Center= -3.5D-01, 1.3D-02, -4.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.618647 2 O s 10 -2.192031 1 C s 8 2.056291 1 C py 25 -1.852065 1 C dxy 126 1.753299 5 O s 95 -1.557039 4 C py 215 1.549551 9 H s 68 -1.462090 3 N s 184 -1.417224 7 N s 97 -1.400399 4 C s Vector 170 Occ=0.000000D+00 E= 3.757044D+00 MO Center= -3.0D-01, -2.6D+00, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.204732 8 H pz 213 -0.703035 8 H pz 26 0.619411 1 C dxz 69 -0.454034 3 N px 10 0.405349 1 C s 184 -0.377483 7 N s 215 -0.337271 9 H s 17 -0.334692 1 C pz 28 -0.330278 1 C dyz 46 0.326144 2 O pz Vector 171 Occ=0.000000D+00 E= 3.791160D+00 MO Center= -3.6D-02, 3.1D-01, -7.8D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -2.576428 6 N s 97 2.471334 4 C s 99 -1.929723 4 C py 126 1.815368 5 O s 156 1.708201 6 N px 159 -1.559576 6 N s 68 -1.513206 3 N s 184 1.290032 7 N s 10 1.260245 1 C s 25 1.164463 1 C dxy Vector 172 Occ=0.000000D+00 E= 3.839290D+00 MO Center= -4.3D-01, 8.1D-02, -4.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.286491 3 N s 99 4.136884 4 C py 97 -3.829299 4 C s 126 -3.700260 5 O s 69 3.669297 3 N px 155 3.527284 6 N s 10 -3.161597 1 C s 72 3.132567 3 N s 12 -2.173235 1 C py 156 -2.102428 6 N px Vector 173 Occ=0.000000D+00 E= 3.923777D+00 MO Center= 2.9D-01, 3.4D-01, 2.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.623146 7 N s 39 -2.942815 2 O s 97 2.947084 4 C s 12 -2.317310 1 C py 10 -2.213480 1 C s 188 2.053697 7 N s 111 -1.807259 4 C dxx 112 -1.737807 4 C dxy 93 -1.676454 4 C s 226 -1.648204 10 H s Vector 174 Occ=0.000000D+00 E= 3.966204D+00 MO Center= 1.0D+00, -1.4D-01, 1.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.259153 4 C s 99 -1.809223 4 C py 155 -1.705626 6 N s 68 -1.586205 3 N s 156 1.329975 6 N px 69 -1.294000 3 N px 126 1.295167 5 O s 72 -1.191873 3 N s 183 -1.128647 7 N pz 10 1.118110 1 C s Vector 175 Occ=0.000000D+00 E= 4.038554D+00 MO Center= -3.4D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.336887 3 N s 184 -3.216942 7 N s 155 2.646967 6 N s 99 2.066472 4 C py 11 2.053399 1 C px 188 -1.958433 7 N s 70 -1.785098 3 N py 12 -1.685459 1 C py 69 1.537268 3 N px 159 1.455210 6 N s Vector 176 Occ=0.000000D+00 E= 4.050150D+00 MO Center= -2.6D-01, 1.1D-01, -6.9D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.970134 1 C dxy 39 -1.770078 2 O s 68 1.774104 3 N s 216 1.540242 9 H s 73 1.442429 3 N px 12 -1.257021 1 C py 69 1.259080 3 N px 226 -1.129283 10 H s 71 0.931195 3 N pz 97 -0.895736 4 C s Vector 177 Occ=0.000000D+00 E= 4.077814D+00 MO Center= -5.1D-01, -3.2D-02, -4.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.343125 1 C s 25 2.169311 1 C dxy 68 -2.118117 3 N s 97 1.859338 4 C s 155 -1.457278 6 N s 72 -1.443703 3 N s 99 -1.376258 4 C py 69 -1.328607 3 N px 39 -1.280284 2 O s 14 1.183390 1 C s Vector 178 Occ=0.000000D+00 E= 4.101673D+00 MO Center= 7.7D-01, 1.5D-01, 1.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.823137 3 N s 155 1.659450 6 N s 156 -1.440713 6 N px 99 1.431031 4 C py 12 -1.394603 1 C py 98 -1.396220 4 C px 126 -1.340231 5 O s 158 -1.256546 6 N pz 39 -1.231403 2 O s 97 -1.064862 4 C s Vector 179 Occ=0.000000D+00 E= 4.128213D+00 MO Center= 2.3D-01, 7.5D-02, 3.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.469044 7 N s 157 2.680579 6 N py 39 -2.103362 2 O s 12 -1.966993 1 C py 98 -1.733242 4 C px 70 -1.437480 3 N py 186 1.377821 7 N py 188 1.361960 7 N s 82 -1.191923 3 N dxx 25 1.162677 1 C dxy Vector 180 Occ=0.000000D+00 E= 4.173804D+00 MO Center= -4.5D-01, -8.4D-01, 5.1D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 3.895349 4 C py 68 3.855008 3 N s 155 3.478570 6 N s 184 -3.278518 7 N s 159 3.204682 6 N s 97 -3.105980 4 C s 126 -3.115254 5 O s 188 -2.488111 7 N s 72 2.251453 3 N s 156 -1.805896 6 N px Vector 181 Occ=0.000000D+00 E= 4.223164D+00 MO Center= 4.4D-01, 1.5D-01, 7.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.664015 6 N s 68 3.115786 3 N s 184 2.198828 7 N s 93 -2.086392 4 C s 114 -1.991074 4 C dyy 111 -1.953012 4 C dxx 159 -1.916073 6 N s 101 1.896714 4 C s 156 -1.802305 6 N px 69 1.732103 3 N px Vector 182 Occ=0.000000D+00 E= 4.312801D+00 MO Center= 4.0D-01, 2.3D-02, 8.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.289813 3 N s 97 -4.992586 4 C s 69 3.537196 3 N px 155 3.116548 6 N s 156 -2.634652 6 N px 99 2.530854 4 C py 10 -2.224035 1 C s 72 1.825745 3 N s 98 -1.802690 4 C px 70 -1.748049 3 N py Vector 183 Occ=0.000000D+00 E= 4.318264D+00 MO Center= -7.9D-01, -3.5D-01, -4.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.054035 4 C s 114 2.682501 4 C dyy 11 2.552682 1 C px 156 2.343882 6 N px 184 -2.343254 7 N s 39 2.299585 2 O s 68 -2.270522 3 N s 70 -2.186688 3 N py 99 -1.932155 4 C py 155 -1.795468 6 N s Vector 184 Occ=0.000000D+00 E= 4.870166D+00 MO Center= 1.4D-01, -5.9D-02, 4.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.274041 3 N dyz 184 -1.220716 7 N s 167 0.921816 6 N dyz 86 -0.886297 3 N dyz 196 0.802627 7 N dyz 173 -0.797109 6 N dyz 11 0.754617 1 C px 194 0.715085 7 N dxz 202 -0.672364 7 N dyz 185 0.634896 7 N px Vector 185 Occ=0.000000D+00 E= 4.908259D+00 MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.155530 6 N dxz 167 -1.032977 6 N dyz 194 0.984994 7 N dxz 184 -0.901132 7 N s 155 -0.879991 6 N s 171 -0.877887 6 N dxz 200 -0.719955 7 N dxz 173 0.704680 6 N dyz 69 -0.673378 3 N px 73 -0.627701 3 N px Vector 186 Occ=0.000000D+00 E= 4.916283D+00 MO Center= 6.4D-01, -5.5D-01, 1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.663440 7 N s 6 -3.094372 1 C s 24 -2.506713 1 C dxx 27 -2.010765 1 C dyy 185 -1.937664 7 N px 68 -1.837460 3 N s 181 -1.845174 7 N px 7 -1.641326 1 C px 198 1.637998 7 N dxx 97 1.597973 4 C s Vector 187 Occ=0.000000D+00 E= 4.951616D+00 MO Center= 6.1D-01, -6.1D-01, 1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.523254 7 N dyz 10 -1.202015 1 C s 202 -1.186532 7 N dyz 194 -0.785994 7 N dxz 86 0.654487 3 N dyz 80 -0.627993 3 N dyz 6 0.620260 1 C s 155 -0.603174 6 N s 93 -0.552237 4 C s 184 0.527476 7 N s Vector 188 Occ=0.000000D+00 E= 4.970777D+00 MO Center= 2.1D-01, 7.4D-02, 4.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -2.946230 4 C s 10 2.801929 1 C s 155 2.500368 6 N s 184 -2.096875 7 N s 93 1.469394 4 C s 66 -1.281705 3 N py 6 -1.199500 1 C s 95 -1.164715 4 C py 83 -1.148211 3 N dxy 157 -1.135072 6 N py Vector 189 Occ=0.000000D+00 E= 5.005103D+00 MO Center= 8.0D-02, 2.9D-01, 1.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.708403 1 C s 97 -1.461980 4 C s 167 1.066660 6 N dyz 80 -0.965006 3 N dyz 155 0.913372 6 N s 173 -0.891350 6 N dyz 78 -0.789445 3 N dxz 84 0.786338 3 N dxz 86 0.780018 3 N dyz 184 -0.764475 7 N s Vector 190 Occ=0.000000D+00 E= 5.037323D+00 MO Center= -7.2D-01, -1.1D-01, -8.6D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.600906 3 N s 78 -1.482817 3 N dxz 184 1.415783 7 N s 84 1.381309 3 N dxz 10 -1.293767 1 C s 69 1.170545 3 N px 80 0.787833 3 N dyz 86 -0.702383 3 N dyz 70 -0.654793 3 N py 215 0.637435 9 H s Vector 191 Occ=0.000000D+00 E= 5.073178D+00 MO Center= 5.8D-01, 3.9D-02, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.655286 3 N s 10 -1.433539 1 C s 165 -1.363203 6 N dxz 171 1.275002 6 N dxz 184 1.074325 7 N s 200 -0.981552 7 N dxz 194 0.961229 7 N dxz 97 -0.917753 4 C s 155 0.738325 6 N s 26 -0.643136 1 C dxz Vector 192 Occ=0.000000D+00 E= 5.092346D+00 MO Center= 1.3D-01, 2.9D-01, 1.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.904206 3 N s 184 3.550737 7 N s 188 -2.425688 7 N s 97 -2.395128 4 C s 159 2.235703 6 N s 157 2.222810 6 N py 10 -1.968530 1 C s 186 1.820678 7 N py 155 -1.671381 6 N s 126 1.500622 5 O s Vector 193 Occ=0.000000D+00 E= 5.110160D+00 MO Center= -7.0D-01, -1.3D+00, 6.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.265422 2 O pz 34 -1.025263 2 O pz 155 -0.936891 6 N s 10 0.856416 1 C s 42 -0.815498 2 O pz 184 -0.775003 7 N s 78 0.698441 3 N dxz 84 -0.698769 3 N dxz 188 -0.655324 7 N s 25 0.606525 1 C dxy Vector 194 Occ=0.000000D+00 E= 5.124796D+00 MO Center= -1.4D-01, 2.2D-01, -2.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.569733 7 N s 10 2.422775 1 C s 215 1.778719 9 H s 155 -1.719464 6 N s 65 1.201995 3 N px 82 -1.083485 3 N dxx 97 1.049234 4 C s 69 0.994827 3 N px 25 0.938228 1 C dxy 6 -0.870724 1 C s Vector 195 Occ=0.000000D+00 E= 5.155710D+00 MO Center= 6.4D-01, 9.7D-02, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.459495 3 N s 170 2.185459 6 N dxy 157 -1.934832 6 N py 155 -1.818262 6 N s 101 -1.740270 4 C s 126 -1.715365 5 O s 14 1.635733 1 C s 39 1.580386 2 O s 98 1.465884 4 C px 93 1.410051 4 C s Vector 196 Occ=0.000000D+00 E= 5.206299D+00 MO Center= -2.7D-01, 2.0D+00, -1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.432474 5 O pz 121 -1.158155 5 O pz 184 -0.948777 7 N s 68 -0.891173 3 N s 129 -0.846782 5 O pz 155 0.495805 6 N s 6 0.491459 1 C s 133 0.491099 5 O pz 104 -0.464981 4 C pz 171 0.463011 6 N dxz Vector 197 Occ=0.000000D+00 E= 5.231592D+00 MO Center= 1.3D-01, 1.5D-01, 2.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.686240 7 N s 126 1.972531 5 O s 12 -1.837551 1 C py 68 1.822104 3 N s 170 -1.818318 6 N dxy 185 -1.732680 7 N px 83 -1.676496 3 N dxy 199 -1.514553 7 N dxy 99 -1.505037 4 C py 11 -1.361202 1 C px Vector 198 Occ=0.000000D+00 E= 5.276768D+00 MO Center= 6.2D-01, -1.4D-01, 1.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.524338 7 N s 155 5.330130 6 N s 186 -2.143334 7 N py 12 1.912621 1 C py 39 1.906464 2 O s 11 1.815704 1 C px 199 1.505980 7 N dxy 159 -1.404453 6 N s 97 -1.330833 4 C s 185 1.295217 7 N px Vector 199 Occ=0.000000D+00 E= 5.288786D+00 MO Center= -4.5D-01, -4.1D-02, -5.6D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.905184 6 N s 155 -3.614097 6 N s 188 -3.546045 7 N s 68 -3.393709 3 N s 101 -3.192887 4 C s 83 -2.748087 3 N dxy 14 2.724329 1 C s 99 -2.074914 4 C py 93 1.970760 4 C s 186 1.782678 7 N py Vector 200 Occ=0.000000D+00 E= 5.324282D+00 MO Center= 6.7D-01, 1.8D-01, 1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.823467 6 N s 184 -2.454215 7 N s 99 1.974076 4 C py 126 -1.453750 5 O s 156 -1.303688 6 N px 186 -1.134540 7 N py 130 -1.079288 5 O s 98 -1.026132 4 C px 170 -1.007938 6 N dxy 164 0.960300 6 N dxy Vector 201 Occ=0.000000D+00 E= 5.393790D+00 MO Center= -3.4D-01, 1.1D+00, -1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.210942 7 N s 10 -1.976270 1 C s 159 -1.618828 6 N s 14 -1.530583 1 C s 101 1.296332 4 C s 85 -1.135537 3 N dyy 6 1.124850 1 C s 216 1.084872 9 H s 98 1.060169 4 C px 123 1.060888 5 O px Vector 202 Occ=0.000000D+00 E= 5.594849D+00 MO Center= 7.9D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.651823 7 N s 155 -3.840753 6 N s 159 2.978877 6 N s 188 -2.686947 7 N s 25 2.664271 1 C dxy 180 -1.941206 7 N s 97 -1.804814 4 C s 101 -1.743364 4 C s 225 1.668744 10 H s 203 -1.490342 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.743499D+00 MO Center= 5.6D-02, 3.7D-01, -9.5D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.836527 7 N s 159 2.733110 6 N s 215 -2.476026 9 H s 72 -2.425693 3 N s 112 2.360979 4 C dxy 225 1.785962 10 H s 152 -1.765753 6 N px 65 -1.737412 3 N px 69 -1.486778 3 N px 68 1.465954 3 N s Vector 204 Occ=0.000000D+00 E= 5.791309D+00 MO Center= -5.0D-01, -1.1D+00, 6.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.972711 4 C s 68 -1.913296 3 N s 12 1.839477 1 C py 69 -1.730276 3 N px 184 -1.568529 7 N s 10 1.528772 1 C s 36 -1.487279 2 O px 112 1.469748 4 C dxy 72 -1.345805 3 N s 215 -1.222048 9 H s Vector 205 Occ=0.000000D+00 E= 5.795876D+00 MO Center= 3.3D-01, 2.6D-01, 4.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 1.548573 6 N s 114 1.470349 4 C dyy 170 -1.460366 6 N dxy 112 1.384321 4 C dxy 156 -1.327722 6 N px 184 -1.292104 7 N s 126 -1.267708 5 O s 97 -1.232839 4 C s 98 -1.235500 4 C px 153 1.204926 6 N py Vector 206 Occ=0.000000D+00 E= 5.961868D+00 MO Center= -1.2D-02, -5.0D-01, 7.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.790301 6 N s 27 -2.008407 1 C dyy 7 1.692517 1 C px 112 1.532739 4 C dxy 170 1.471054 6 N dxy 11 1.401162 1 C px 72 1.397976 3 N s 114 -1.362448 4 C dyy 181 1.342345 7 N px 69 1.334397 3 N px Vector 207 Occ=0.000000D+00 E= 5.982803D+00 MO Center= -1.7D-01, 2.8D-01, -3.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.914481 3 N s 215 -2.998309 9 H s 225 2.644287 10 H s 82 2.109942 3 N dxx 155 -1.896597 6 N s 156 -1.611661 6 N px 159 1.540928 6 N s 170 -1.517356 6 N dxy 221 -1.417677 9 H px 184 -1.270226 7 N s Vector 208 Occ=0.000000D+00 E= 6.300066D+00 MO Center= -5.8D-01, -1.4D+00, 8.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.464176 1 C dxy 37 -1.992695 2 O py 8 -1.571003 1 C py 27 1.427257 1 C dyy 54 -1.367516 2 O dxy 93 1.274182 4 C s 7 -1.264631 1 C px 155 -1.237487 6 N s 101 -1.177207 4 C s 33 1.123521 2 O py Vector 209 Occ=0.000000D+00 E= 6.609920D+00 MO Center= -3.1D-01, 1.6D+00, -1.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.463196 4 C dyy 95 2.842303 4 C py 124 2.356164 5 O py 93 2.017344 4 C s 25 -1.834142 1 C dxy 143 -1.680405 5 O dyy 155 -1.654399 6 N s 112 -1.578110 4 C dxy 126 -1.568387 5 O s 128 1.446546 5 O py Vector 210 Occ=0.000000D+00 E= 6.842137D+00 MO Center= -4.4D-01, 1.7D+00, -1.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.677558 5 O dxz 142 -0.872188 5 O dxz 49 0.657837 2 O dxz 113 0.423966 4 C dxz 138 0.401826 5 O dyz 55 -0.390608 2 O dxz 51 -0.375716 2 O dyz 134 -0.265051 5 O dxx 139 0.239916 5 O dzz 57 0.227525 2 O dyz Vector 211 Occ=0.000000D+00 E= 6.863815D+00 MO Center= -8.2D-01, -1.4D+00, 6.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.627098 2 O dxz 55 -0.988446 2 O dxz 136 -0.751698 5 O dxz 51 -0.588665 2 O dyz 142 0.401420 5 O dxz 57 0.370619 2 O dyz 26 0.356783 1 C dxz 28 -0.295846 1 C dyz 52 0.285750 2 O dzz 48 0.254023 2 O dxy Vector 212 Occ=0.000000D+00 E= 6.910119D+00 MO Center= -3.5D-01, 2.3D+00, -2.2D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.377784 4 C dyy 126 -0.966085 5 O s 134 -0.915874 5 O dxx 112 -0.876415 4 C dxy 95 0.865225 4 C py 139 0.864699 5 O dzz 99 0.668539 4 C py 93 0.651756 4 C s 124 0.642164 5 O py 159 0.639524 6 N s Vector 213 Occ=0.000000D+00 E= 6.934145D+00 MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.797961 2 O dyz 57 -1.223928 2 O dyz 49 0.745747 2 O dxz 28 -0.629004 1 C dyz 55 -0.495859 2 O dxz 26 -0.466659 1 C dxz 42 -0.344724 2 O pz 215 0.325117 9 H s 84 0.231936 3 N dxz 69 0.226694 3 N px Vector 214 Occ=0.000000D+00 E= 7.088488D+00 MO Center= -3.5D-01, 2.4D+00, -2.2D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.924456 5 O dyz 144 -1.427591 5 O dyz 115 -1.037522 4 C dyz 129 0.528283 5 O pz 136 -0.349905 5 O dxz 135 -0.341291 5 O dxy 171 0.268278 6 N dxz 141 0.262904 5 O dxy 142 0.261342 5 O dxz 225 0.258267 10 H s Vector 215 Occ=0.000000D+00 E= 7.178136D+00 MO Center= -9.0D-01, -2.0D+00, 1.1D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.588184 2 O s 40 1.896369 2 O px 27 -1.652651 1 C dyy 205 -1.613005 8 H s 184 1.399504 7 N s 47 -1.067133 2 O dxx 25 1.044184 1 C dxy 6 -1.035147 1 C s 58 -0.963233 2 O dzz 159 -0.928547 6 N s Vector 216 Occ=0.000000D+00 E= 7.294885D+00 MO Center= -7.0D-01, -4.5D-01, -1.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.128410 2 O s 126 3.069063 5 O s 41 1.560487 2 O py 128 -1.431633 5 O py 159 -1.391315 6 N s 24 -1.364965 1 C dxx 114 -1.298229 4 C dyy 111 -1.227508 4 C dxx 6 -1.164257 1 C s 25 -1.153706 1 C dxy Vector 217 Occ=0.000000D+00 E= 7.307638D+00 MO Center= -3.4D-01, 2.4D+00, -2.3D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.617579 4 C dxy 135 -1.788011 5 O dxy 141 1.698901 5 O dxy 127 -0.980422 5 O px 184 -0.851331 7 N s 151 0.676806 6 N s 111 -0.671299 4 C dxx 159 0.593608 6 N s 64 -0.587057 3 N s 169 0.575106 6 N dxx Vector 218 Occ=0.000000D+00 E= 7.363249D+00 MO Center= -6.0D-01, 2.6D-01, -6.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -6.010086 5 O s 39 5.541177 2 O s 99 2.843145 4 C py 114 2.702131 4 C dyy 12 2.603548 1 C py 128 2.568485 5 O py 184 -1.750789 7 N s 93 1.532323 4 C s 24 -1.488270 1 C dxx 6 -1.393968 1 C s Vector 219 Occ=0.000000D+00 E= 7.444208D+00 MO Center= -8.9D-01, -1.8D+00, 8.6D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.232196 7 N s 159 -2.766843 6 N s 126 2.752633 5 O s 101 2.555512 4 C s 41 -2.398295 2 O py 54 -2.273170 2 O dxy 11 -2.214217 1 C px 14 -2.191606 1 C s 184 2.093183 7 N s 48 1.975586 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.783248D+00 MO Center= -2.7D-01, -7.7D-01, 5.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.156067 1 C s 6 5.556732 1 C s 97 3.559766 4 C s 18 -3.071605 1 C dxx 23 -3.071889 1 C dzz 21 -3.036645 1 C dyy 24 -2.948513 1 C dxx 27 -2.927097 1 C dyy 29 -2.883732 1 C dzz 93 1.806395 4 C s Vector 221 Occ=0.000000D+00 E= 8.873024D+00 MO Center= -1.3D-01, 1.1D+00, -9.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.014817 4 C s 93 5.447162 4 C s 159 -3.589836 6 N s 114 -3.194079 4 C dyy 188 3.110912 7 N s 108 -3.049288 4 C dyy 110 -3.010642 4 C dzz 105 -2.982305 4 C dxx 116 -2.835177 4 C dzz 111 -2.780788 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273224D+01 MO Center= 1.0D+00, -2.0D-01, 2.0D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.199794 7 N s 155 -5.992639 6 N s 188 -5.032067 7 N s 180 4.890356 7 N s 159 4.497098 6 N s 151 -3.871298 6 N s 14 2.717818 1 C s 197 -2.494520 7 N dzz 192 -2.481397 7 N dxx 101 -2.417819 4 C s Vector 223 Occ=0.000000D+00 E= 1.281174D+01 MO Center= -9.5D-01, 1.6D-01, -1.6D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.572587 3 N s 64 6.402709 3 N s 81 -3.257405 3 N dzz 79 -3.210437 3 N dyy 76 -3.181825 3 N dxx 82 -3.020886 3 N dxx 85 -2.930777 3 N dyy 87 -2.784398 3 N dzz 72 -2.046615 3 N s 60 -1.873039 3 N s Vector 224 Occ=0.000000D+00 E= 1.288061D+01 MO Center= 9.9D-01, 3.5D-02, 1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.218324 6 N s 151 5.185666 6 N s 180 4.605399 7 N s 184 3.892418 7 N s 166 -2.526849 6 N dyy 168 -2.482644 6 N dzz 163 -2.442260 6 N dxx 172 -2.147054 6 N dyy 195 -2.130311 7 N dyy 169 -2.075798 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.767279D+01 MO Center= -8.5D-01, -1.5D+00, 6.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.135229 2 O s 39 6.112976 2 O s 47 -3.097589 2 O dxx 50 -3.089130 2 O dyy 52 -3.104495 2 O dzz 122 2.912669 5 O s 56 -2.625644 2 O dyy 53 -2.594744 2 O dxx 58 -2.605199 2 O dzz 43 -2.570941 2 O s Vector 226 Occ=0.000000D+00 E= 1.777449D+01 MO Center= -4.3D-01, 1.8D+00, -1.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.902476 5 O s 122 6.902466 5 O s 39 -3.339471 2 O s 137 -3.110368 5 O dyy 134 -3.089318 5 O dxx 139 -3.095980 5 O dzz 99 -2.983485 4 C py 140 -2.758168 5 O dxx 145 -2.745158 5 O dzz 35 -2.713495 2 O s Vector 227 Occ=0.000000D+00 E= 3.578435D+01 MO Center= -1.0D-01, 1.2D+00, -1.0D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.452896 4 C s 93 5.111910 4 C s 89 -4.522086 4 C s 159 -4.017675 6 N s 111 -3.358501 4 C dxx 116 -3.360635 4 C dzz 114 -3.267809 4 C dyy 188 3.243521 7 N s 110 -2.848503 4 C dzz 105 -2.757365 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.587538D+01 MO Center= -2.8D-01, -8.9D-01, 6.9D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.785053 1 C s 6 5.284184 1 C s 2 -4.534281 1 C s 97 3.384483 4 C s 29 -3.327838 1 C dzz 27 -3.239470 1 C dyy 24 -3.159399 1 C dxx 23 -2.859602 1 C dzz 18 -2.741228 1 C dxx 21 -2.727564 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.024681D+01 MO Center= 7.2D-01, -3.3D-01, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.877641 7 N s 180 4.244442 7 N s 188 -3.685259 7 N s 176 -3.524411 7 N s 68 3.232681 3 N s 155 3.169310 6 N s 151 2.642404 6 N s 201 -2.189849 7 N dyy 147 -2.123150 6 N s 203 -2.126581 7 N dzz Vector 230 Occ=0.000000D+00 E= 5.118048D+01 MO Center= 7.2D-01, 3.1D-02, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.105718 6 N s 184 -7.021413 7 N s 188 5.268557 7 N s 159 -4.811650 6 N s 68 4.048423 3 N s 147 -3.149663 6 N s 151 3.064022 6 N s 180 -2.807903 7 N s 176 2.705705 7 N s 101 2.610054 4 C s Vector 231 Occ=0.000000D+00 E= 5.131228D+01 MO Center= -3.9D-01, 2.9D-01, -8.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.933375 3 N s 155 -4.577621 6 N s 64 4.115725 3 N s 159 4.028125 6 N s 60 -3.814407 3 N s 72 -2.852829 3 N s 82 -2.851181 3 N dxx 85 -2.691039 3 N dyy 151 -2.609546 6 N s 87 -2.503532 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.706478D+01 MO Center= -5.7D-01, 7.4D-01, -1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.850816 5 O s 122 4.066096 5 O s 39 3.451764 2 O s 118 -3.447941 5 O s 35 3.243661 2 O s 31 -2.639014 2 O s 117 2.157963 5 O s 140 -2.030801 5 O dxx 145 -2.027705 5 O dzz 143 -1.970801 5 O dyy Vector 233 Occ=0.000000D+00 E= 6.741945D+01 MO Center= -7.2D-01, -4.6D-01, -1.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.983348 2 O s 126 -5.682348 5 O s 35 4.066567 2 O s 31 -3.476837 2 O s 184 -3.109577 7 N s 122 -2.940619 5 O s 99 2.640860 4 C py 118 2.652101 5 O s 155 2.528133 6 N s 30 2.164372 2 O s center of mass -------------- x = -0.20034093 y = 0.11164466 z = 0.01838206 moments of inertia (a.u.) ------------------ 796.122711810752 -69.548457532656 -27.943669290623 -69.548457532656 248.952763031251 64.179422865346 -27.943669290623 64.179422865346 1024.563399621343 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.035542 5.178136 5.178136 -10.391815 1 0 1 0 -1.326338 -2.763913 -2.763913 4.201489 1 0 0 1 0.106727 -0.504313 -0.504313 1.115352 2 2 0 0 -25.476031 -80.518971 -80.518971 135.561910 2 1 1 0 2.314834 -17.688541 -17.688541 37.691917 2 1 0 1 -0.068260 -7.472174 -7.472174 14.876089 2 0 2 0 -33.034929 -221.502485 -221.502485 409.970041 2 0 1 1 0.347408 16.782010 16.782010 -33.216611 2 0 0 2 -30.218642 -17.803461 -17.803461 5.388280 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.551340 -1.849321 0.142358 0.001297 -0.005939 0.000280 2 O -1.744199 -4.052868 0.218475 0.002999 0.004704 0.000497 3 N -1.884222 0.311536 -0.312951 0.000423 -0.001607 -0.001578 4 C -0.192956 2.349284 -0.206390 0.000161 -0.001677 -0.001316 5 O -0.656848 4.573004 -0.433578 -0.001052 0.002815 0.001094 6 N 2.042099 1.141177 0.259097 -0.001319 -0.000324 0.000514 7 N 1.815393 -1.461050 0.459763 -0.003220 0.001566 0.000600 8 H -0.522169 -5.370063 0.514977 -0.000759 -0.000680 -0.000255 9 H -3.768484 0.525039 -0.396414 0.000331 0.001720 0.000695 10 H 3.760094 1.944004 0.260446 0.001138 -0.000576 -0.000531 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 14.74 | ---------------------------------------- | WALL | 0.01 | 14.76 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 16 -392.70883846 -3.4D-05 0.00460 0.00103 0.00920 0.03190 1786.2 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.32657 -0.00460 2 Stretch 1 3 1.36495 0.00109 3 Stretch 1 7 1.28023 -0.00251 4 Stretch 2 8 0.96367 -0.00005 5 Stretch 3 4 1.40248 -0.00053 6 Stretch 3 9 1.00446 -0.00016 7 Stretch 4 5 1.20807 0.00285 8 Stretch 4 6 1.36684 -0.00019 9 Stretch 6 7 1.38633 -0.00025 10 Stretch 6 10 1.00349 0.00079 11 Bend 1 2 8 108.74926 0.00098 12 Bend 1 3 4 107.89446 0.00009 13 Bend 1 3 9 127.94859 0.00072 14 Bend 1 7 6 103.53399 0.00106 15 Bend 2 1 3 119.72622 -0.00019 16 Bend 2 1 7 127.05572 0.00059 17 Bend 3 1 7 113.21802 -0.00040 18 Bend 3 4 5 127.97086 0.00026 19 Bend 3 4 6 101.52609 -0.00084 20 Bend 4 3 9 123.28153 -0.00088 21 Bend 4 6 7 113.79789 0.00009 22 Bend 4 6 10 125.87712 0.00039 23 Bend 5 4 6 130.49322 0.00058 24 Bend 7 6 10 119.92512 -0.00047 25 Torsion 1 3 4 5 -177.61889 0.00037 26 Torsion 1 3 4 6 1.32806 0.00012 27 Torsion 1 7 6 4 -0.57035 0.00014 28 Torsion 1 7 6 10 -173.73246 0.00002 29 Torsion 2 1 3 4 178.04774 -0.00027 30 Torsion 2 1 3 9 8.60733 0.00022 31 Torsion 2 1 7 6 -178.44190 0.00016 32 Torsion 3 1 2 8 178.58581 0.00002 33 Torsion 3 1 7 6 1.48125 -0.00006 34 Torsion 3 4 6 7 -0.49640 -0.00019 35 Torsion 3 4 6 10 172.18722 -0.00013 36 Torsion 4 3 1 7 -1.88163 -0.00006 37 Torsion 5 4 3 9 -7.57320 0.00012 38 Torsion 5 4 6 7 178.41200 -0.00046 39 Torsion 5 4 6 10 -8.90439 -0.00040 40 Torsion 6 4 3 9 171.37375 -0.00013 41 Torsion 7 1 2 8 -1.49553 -0.00022 42 Torsion 7 1 3 9 -171.32204 0.00042 Restricting large step in mode 1 eval= 1.2D-04 step= 1.2D+01 new= 3.0D-01 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 15.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 1787.4 Time prior to 1st pass: 1787.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7039680666 -6.95D+02 9.00D-04 2.59D-02 1794.8 d= 0,ls=0.0,diis 2 -392.7074839042 -3.52D-03 1.47D-04 1.12D-03 1802.1 d= 0,ls=0.0,diis 3 -392.7075962680 -1.12D-04 5.68D-05 7.27D-04 1809.3 d= 0,ls=0.0,diis 4 -392.7076607665 -6.45D-05 1.94D-05 4.51D-05 1816.6 d= 0,ls=0.0,diis 5 -392.7076654501 -4.68D-06 6.87D-06 6.01D-06 1823.6 d= 0,ls=0.0,diis 6 -392.7076660582 -6.08D-07 2.63D-06 8.30D-07 1830.8 Total DFT energy = -392.707666058163 One electron energy = -1133.603365319424 Coulomb energy = 488.443649689808 Exchange-Corr. energy = -49.813195164781 Nuclear repulsion energy = 302.265244736234 Numeric. integr. density = 51.999987969401 Total iterative time = 43.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970312D+01 MO Center= -9.5D-01, -2.2D+00, 7.8D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553979 2 O s 31 0.464459 2 O s Vector 2 Occ=2.000000D+00 E=-1.960501D+01 MO Center= -3.1D-01, 2.4D+00, -2.6D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553962 5 O s 118 0.464535 5 O s 126 0.030011 5 O s Vector 3 Occ=2.000000D+00 E=-1.482335D+01 MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 3.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.559185 6 N s 147 0.457938 6 N s 155 0.038950 6 N s 59 -0.035832 3 N s 60 -0.029267 3 N s Vector 4 Occ=2.000000D+00 E=-1.482318D+01 MO Center= -9.9D-01, 1.7D-01, -1.5D-01, r^2= 3.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.559163 3 N s 60 0.457956 3 N s 68 0.038701 3 N s 146 0.035815 6 N s 147 0.029412 6 N s Vector 5 Occ=2.000000D+00 E=-1.479576D+01 MO Center= 9.7D-01, -7.9D-01, 2.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560352 7 N s 176 0.458864 7 N s 184 0.040557 7 N s 188 -0.028864 7 N s Vector 6 Occ=2.000000D+00 E=-1.069658D+01 MO Center= -3.0D-01, -9.6D-01, 8.3D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566500 1 C s 2 0.453200 1 C s 10 0.069153 1 C s 6 0.028229 1 C s Vector 7 Occ=2.000000D+00 E=-1.069301D+01 MO Center= -9.9D-02, 1.2D+00, -1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566491 4 C s 89 0.453291 4 C s 97 0.068627 4 C s 93 0.026762 4 C s Vector 8 Occ=2.000000D+00 E=-1.254760D+00 MO Center= -4.2D-01, -1.2D+00, 7.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.379722 2 O s 39 0.232094 2 O s 6 0.212343 1 C s 64 0.172979 3 N s 180 0.149097 7 N s 151 0.144795 6 N s 31 -0.129420 2 O s 93 0.110541 4 C s 10 0.096307 1 C s 2 -0.087551 1 C s Vector 9 Occ=2.000000D+00 E=-1.209135D+00 MO Center= -2.2D-01, 1.2D-01, -2.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.298821 2 O s 122 -0.247926 5 O s 39 0.215140 2 O s 93 -0.209430 4 C s 151 -0.202628 6 N s 126 -0.188322 5 O s 64 -0.146420 3 N s 31 -0.102138 2 O s 180 -0.099977 7 N s 97 -0.092752 4 C s Vector 10 Occ=2.000000D+00 E=-1.150416D+00 MO Center= -1.3D-02, 1.0D+00, -7.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.380125 5 O s 126 0.250524 5 O s 180 -0.200175 7 N s 151 -0.175732 6 N s 35 0.148335 2 O s 118 -0.130802 5 O s 95 0.115211 4 C py 64 -0.099224 3 N s 91 0.097748 4 C py 93 0.097473 4 C s Vector 11 Occ=2.000000D+00 E=-1.052396D+00 MO Center= -2.9D-01, 1.0D-01, -1.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.412838 3 N s 151 -0.242667 6 N s 180 -0.183895 7 N s 68 0.181329 3 N s 60 -0.142133 3 N s 155 -0.125654 6 N s 184 -0.099514 7 N s 59 -0.091565 3 N s 147 0.085200 6 N s 7 -0.077601 1 C px Vector 12 Occ=2.000000D+00 E=-9.383257D-01 MO Center= 5.5D-01, 8.3D-03, 1.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.302114 6 N s 180 -0.300195 7 N s 6 -0.215965 1 C s 155 0.141947 6 N s 122 -0.137544 5 O s 93 0.135107 4 C s 184 -0.122689 7 N s 35 0.111447 2 O s 147 -0.101637 6 N s 176 0.101089 7 N s Vector 13 Occ=2.000000D+00 E=-7.759032D-01 MO Center= -1.6D-01, -1.4D-01, 1.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.235473 4 C s 66 0.154755 3 N py 152 -0.150699 6 N px 37 -0.148206 2 O py 225 -0.123704 10 H s 7 0.120377 1 C px 65 0.118476 3 N px 151 -0.115712 6 N s 6 -0.113834 1 C s 155 -0.112840 6 N s Vector 14 Occ=2.000000D+00 E=-7.524543D-01 MO Center= -3.9D-01, -2.5D-01, 4.0D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.256831 1 C s 180 -0.173839 7 N s 65 0.150913 3 N px 37 0.149579 2 O py 64 -0.138113 3 N s 215 -0.138698 9 H s 93 0.118254 4 C s 94 0.117722 4 C px 153 0.111610 6 N py 66 -0.110761 3 N py Vector 15 Occ=2.000000D+00 E=-6.594627D-01 MO Center= -2.2D-01, -4.0D-01, 3.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.192402 1 C py 153 -0.154640 6 N py 182 0.152061 7 N py 93 -0.149670 4 C s 66 -0.144306 3 N py 65 0.131024 3 N px 37 -0.125854 2 O py 4 0.124738 1 C py 126 0.124571 5 O s 122 0.119142 5 O s Vector 16 Occ=2.000000D+00 E=-6.308059D-01 MO Center= -2.5D-01, -8.0D-01, 6.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.228647 2 O py 41 0.157168 2 O py 33 0.153629 2 O py 153 -0.146415 6 N py 66 0.145073 3 N py 205 -0.144805 8 H s 8 -0.129723 1 C py 93 0.116795 4 C s 94 -0.113681 4 C px 204 -0.112964 8 H s Vector 17 Occ=2.000000D+00 E=-6.050521D-01 MO Center= 8.3D-02, 4.0D-01, -6.2D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.220456 6 N px 65 0.188249 3 N px 225 0.163927 10 H s 148 0.148589 6 N px 94 -0.147798 4 C px 215 -0.146654 9 H s 61 0.125303 3 N px 156 0.116002 6 N px 224 0.111678 10 H s 96 -0.103458 4 C pz Vector 18 Occ=2.000000D+00 E=-5.909491D-01 MO Center= -1.0D-01, 1.0D-02, 1.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.161327 3 N pz 9 0.158820 1 C pz 154 0.138497 6 N pz 38 0.129970 2 O pz 71 0.129712 3 N pz 183 0.122281 7 N pz 94 -0.120963 4 C px 96 0.115043 4 C pz 42 0.112090 2 O pz 152 0.106811 6 N px Vector 19 Occ=2.000000D+00 E=-5.341183D-01 MO Center= -4.6D-01, 1.1D+00, -1.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.275999 5 O s 124 0.267949 5 O py 122 0.215672 5 O s 36 0.190834 2 O px 120 0.190197 5 O py 95 -0.187843 4 C py 128 0.170043 5 O py 40 0.148366 2 O px 93 -0.145514 4 C s 32 0.130134 2 O px Vector 20 Occ=2.000000D+00 E=-5.136887D-01 MO Center= -4.5D-01, -5.6D-01, -6.1D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.262520 2 O px 39 -0.211361 2 O s 40 0.202356 2 O px 32 0.179324 2 O px 124 -0.167860 5 O py 35 -0.137064 2 O s 7 -0.133529 1 C px 126 -0.131249 5 O s 153 -0.121520 6 N py 205 0.119798 8 H s Vector 21 Occ=2.000000D+00 E=-5.085627D-01 MO Center= -4.5D-01, -5.0D-01, 1.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.277820 2 O pz 42 0.246513 2 O pz 34 0.185694 2 O pz 96 -0.172490 4 C pz 125 -0.162312 5 O pz 129 -0.136237 5 O pz 9 0.129893 1 C pz 154 -0.122860 6 N pz 36 -0.117194 2 O px 92 -0.108773 4 C pz Vector 22 Occ=2.000000D+00 E=-4.304298D-01 MO Center= 2.3D-01, 3.0D-01, 7.7D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.219675 5 O pz 183 -0.200475 7 N pz 129 0.185349 5 O pz 154 -0.181524 6 N pz 38 0.167865 2 O pz 187 -0.164790 7 N pz 42 0.153621 2 O pz 158 -0.154266 6 N pz 121 0.147000 5 O pz 179 -0.129349 7 N pz Vector 23 Occ=2.000000D+00 E=-4.295990D-01 MO Center= 7.7D-01, -2.7D-01, 1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.249521 7 N s 181 0.236748 7 N px 184 0.208858 7 N s 185 0.199220 7 N px 177 0.166503 7 N px 182 -0.165412 7 N py 186 -0.147395 7 N py 123 0.143060 5 O px 6 -0.139166 1 C s 151 -0.122863 6 N s Vector 24 Occ=2.000000D+00 E=-3.982656D-01 MO Center= -5.2D-01, 5.8D-02, -7.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.323239 3 N pz 71 0.297106 3 N pz 63 0.207657 3 N pz 38 -0.177201 2 O pz 154 -0.174119 6 N pz 42 -0.166899 2 O pz 158 -0.160044 6 N pz 125 -0.127632 5 O pz 34 -0.118746 2 O pz 150 -0.112015 6 N pz Vector 25 Occ=2.000000D+00 E=-3.598163D-01 MO Center= -9.0D-02, 1.6D+00, -1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.362738 5 O px 127 0.329361 5 O px 119 0.246001 5 O px 184 -0.150782 7 N s 112 0.144164 4 C dxy 159 -0.141618 6 N s 66 0.127523 3 N py 182 0.112501 7 N py 153 -0.097265 6 N py 152 0.092091 6 N px Vector 26 Occ=2.000000D+00 E=-2.916006D-01 MO Center= 3.3D-01, 2.7D-01, 5.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.247301 6 N pz 154 0.238364 6 N pz 183 -0.229533 7 N pz 187 -0.226101 7 N pz 125 -0.210405 5 O pz 129 -0.195399 5 O pz 9 -0.165038 1 C pz 13 -0.155901 1 C pz 150 0.155687 6 N pz 179 -0.151335 7 N pz Vector 27 Occ=0.000000D+00 E=-1.090341D-02 MO Center= -8.5D-01, -2.0D+00, 2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.845937 4 C s 207 -1.628223 8 H s 188 1.514700 7 N s 14 -1.449381 1 C s 16 -1.448159 1 C py 72 1.263497 3 N s 217 -1.105533 9 H s 103 -0.622140 4 C py 73 -0.526480 3 N px 227 -0.467818 10 H s Vector 28 Occ=0.000000D+00 E= 6.902825D-03 MO Center= 1.8D-01, -6.7D-01, 1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.750454 8 H s 227 -1.400963 10 H s 217 -1.309301 9 H s 16 1.232731 1 C py 188 0.824640 7 N s 160 0.631161 6 N px 101 -0.623168 4 C s 161 0.488294 6 N py 226 -0.490278 10 H s 130 0.483563 5 O s Vector 29 Occ=0.000000D+00 E= 1.140315D-02 MO Center= 4.2D-01, 5.0D-01, 3.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -2.209808 10 H s 188 2.091252 7 N s 217 2.094324 9 H s 14 -1.686475 1 C s 101 1.525876 4 C s 160 1.503507 6 N px 159 -1.441651 6 N s 73 1.401982 3 N px 16 -0.973218 1 C py 161 0.755313 6 N py Vector 30 Occ=0.000000D+00 E= 4.144263D-02 MO Center= -2.7D-01, -3.2D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.536185 1 C pz 73 1.081437 3 N px 104 1.020000 4 C pz 160 0.725473 6 N px 75 -0.650659 3 N pz 216 0.645576 9 H s 72 0.581921 3 N s 101 -0.575530 4 C s 10 -0.513427 1 C s 16 0.406542 1 C py Vector 31 Occ=0.000000D+00 E= 5.067883D-02 MO Center= -1.5D-01, 7.7D-02, 2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.124557 1 C s 101 4.959983 4 C s 72 -3.426359 3 N s 188 -2.779145 7 N s 97 1.909111 4 C s 10 1.706186 1 C s 217 -1.658566 9 H s 227 -1.575747 10 H s 159 -1.496069 6 N s 130 -1.463516 5 O s Vector 32 Occ=0.000000D+00 E= 5.950067D-02 MO Center= -9.7D-01, 1.0D+00, -1.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -3.801601 4 C py 101 3.615901 4 C s 16 -3.210596 1 C py 159 -2.472505 6 N s 130 2.264512 5 O s 207 -2.054060 8 H s 72 -2.028446 3 N s 43 -1.993502 2 O s 15 -1.904803 1 C px 10 1.409840 1 C s Vector 33 Occ=0.000000D+00 E= 6.246259D-02 MO Center= 3.3D-01, -5.3D-01, 2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.130760 7 N s 15 -4.488466 1 C px 159 -2.697050 6 N s 72 -1.859382 3 N s 16 1.843523 1 C py 102 1.798653 4 C px 217 -1.430994 9 H s 74 1.298145 3 N py 130 -1.302118 5 O s 207 1.241754 8 H s Vector 34 Occ=0.000000D+00 E= 6.596307D-02 MO Center= 1.0D-01, -4.1D-01, -6.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.605068 4 C s 159 -1.837842 6 N s 72 -1.738020 3 N s 188 1.228814 7 N s 15 -1.180678 1 C px 14 0.926913 1 C s 217 -0.826200 9 H s 102 0.729168 4 C px 97 0.701883 4 C s 103 -0.694887 4 C py Vector 35 Occ=0.000000D+00 E= 8.278090D-02 MO Center= -3.2D-01, 4.3D-01, -6.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.013518 1 C pz 104 -1.557877 4 C pz 160 -0.894025 6 N px 159 0.719662 6 N s 191 -0.660250 7 N pz 100 0.515132 4 C pz 101 -0.472820 4 C s 226 0.461619 10 H s 73 -0.425417 3 N px 216 -0.423572 9 H s Vector 36 Occ=0.000000D+00 E= 9.070948D-02 MO Center= -3.0D-01, 8.8D-01, -1.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 2.018071 4 C pz 17 -1.191749 1 C pz 162 -0.791794 6 N pz 133 -0.676847 5 O pz 102 -0.592654 4 C px 191 0.561328 7 N pz 100 0.520227 4 C pz 75 -0.490996 3 N pz 159 0.358650 6 N s 13 0.303181 1 C pz Vector 37 Occ=0.000000D+00 E= 9.659838D-02 MO Center= 2.2D-02, -6.8D-01, 4.0D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.873514 7 N s 72 -6.666149 3 N s 14 -5.694845 1 C s 159 -4.853322 6 N s 16 4.134328 1 C py 101 4.137670 4 C s 103 -3.714216 4 C py 207 3.641122 8 H s 102 -3.001211 4 C px 43 2.877657 2 O s Vector 38 Occ=0.000000D+00 E= 1.085911D-01 MO Center= -1.3D-01, 8.2D-01, -1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.031787 6 N s 14 7.827929 1 C s 101 -6.998435 4 C s 102 -6.379817 4 C px 72 -3.420171 3 N s 227 3.111309 10 H s 217 -3.058960 9 H s 103 2.652436 4 C py 15 -2.525208 1 C px 43 -2.229716 2 O s Vector 39 Occ=0.000000D+00 E= 1.189520D-01 MO Center= 1.9D-02, -9.7D-01, 1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.846831 4 C s 14 -18.177278 1 C s 188 11.098256 7 N s 16 -10.690860 1 C py 159 -7.943630 6 N s 103 -7.882703 4 C py 207 -3.135606 8 H s 74 -2.977276 3 N py 190 2.475392 7 N py 43 -2.460665 2 O s Vector 40 Occ=0.000000D+00 E= 1.356284D-01 MO Center= -1.7D-01, 1.5D-01, -5.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.450002 1 C s 16 2.705707 1 C py 101 -2.523584 4 C s 72 -2.196541 3 N s 159 2.082643 6 N s 73 -1.766755 3 N px 97 1.631478 4 C s 217 -1.610677 9 H s 10 1.544633 1 C s 75 -1.470474 3 N pz Vector 41 Occ=0.000000D+00 E= 1.371940D-01 MO Center= -2.2D+00, 1.5D-01, -3.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.712440 1 C s 159 9.526903 6 N s 101 -7.896768 4 C s 16 7.432440 1 C py 188 -6.282279 7 N s 73 -5.242070 3 N px 217 -4.629239 9 H s 72 -4.529595 3 N s 103 3.610667 4 C py 190 -2.885450 7 N py Vector 42 Occ=0.000000D+00 E= 1.433836D-01 MO Center= 1.0D+00, 3.8D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -8.074603 7 N s 159 7.360922 6 N s 14 -5.998346 1 C s 161 -5.600792 6 N py 190 -4.165223 7 N py 101 3.308769 4 C s 160 -3.312666 6 N px 72 -2.808867 3 N s 227 2.265007 10 H s 16 2.104830 1 C py Vector 43 Occ=0.000000D+00 E= 1.533066D-01 MO Center= 1.7D+00, 6.0D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.277502 7 N s 159 -5.050666 6 N s 160 -4.627048 6 N px 73 -3.654867 3 N px 227 3.547944 10 H s 101 -3.459514 4 C s 190 3.357442 7 N py 216 -1.923583 9 H s 97 -1.827257 4 C s 226 1.782999 10 H s Vector 44 Occ=0.000000D+00 E= 1.732004D-01 MO Center= -3.9D-01, -1.2D+00, 7.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.107657 4 C s 16 -12.492481 1 C py 14 -9.919956 1 C s 159 -6.415806 6 N s 10 5.200055 1 C s 103 -5.173850 4 C py 188 4.495286 7 N s 207 -4.119329 8 H s 190 3.724435 7 N py 160 -2.621173 6 N px Vector 45 Occ=0.000000D+00 E= 1.828327D-01 MO Center= 2.9D-01, -6.0D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 4.796345 4 C s 97 -3.028316 4 C s 188 -2.910307 7 N s 15 -2.774785 1 C px 72 -2.688830 3 N s 103 -2.538509 4 C py 189 2.336624 7 N px 16 -2.258970 1 C py 43 -2.211147 2 O s 160 -2.170799 6 N px Vector 46 Occ=0.000000D+00 E= 1.983358D-01 MO Center= -1.8D-01, 2.4D-01, 1.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.587273 4 C s 72 -7.096362 3 N s 159 -5.491088 6 N s 16 -4.428307 1 C py 97 4.404423 4 C s 103 -3.136819 4 C py 14 -2.837567 1 C s 190 1.878082 7 N py 73 -1.650839 3 N px 75 -1.622263 3 N pz Vector 47 Occ=0.000000D+00 E= 2.005689D-01 MO Center= 2.0D-01, 2.6D-01, -9.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.670669 4 C s 159 -5.447954 6 N s 72 -4.749895 3 N s 16 -4.440253 1 C py 14 -3.504435 1 C s 103 -3.274058 4 C py 97 3.178936 4 C s 162 2.163580 6 N pz 75 1.434645 3 N pz 104 -1.309320 4 C pz Vector 48 Occ=0.000000D+00 E= 2.079728D-01 MO Center= 5.8D-01, -8.5D-01, 3.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.019357 4 C s 191 2.718759 7 N pz 162 -1.926549 6 N pz 16 -1.558255 1 C py 14 -1.090312 1 C s 17 -1.090238 1 C pz 72 -1.090560 3 N s 75 0.999246 3 N pz 103 -0.831981 4 C py 46 -0.692331 2 O pz Vector 49 Occ=0.000000D+00 E= 2.207281D-01 MO Center= 2.4D-01, -1.2D+00, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.137064 1 C s 72 -6.556384 3 N s 16 5.562679 1 C py 101 -4.509370 4 C s 188 -4.028947 7 N s 10 3.257823 1 C s 97 3.197311 4 C s 206 2.941360 8 H s 103 1.869463 4 C py 184 1.704955 7 N s Vector 50 Occ=0.000000D+00 E= 2.281645D-01 MO Center= -5.3D-01, 1.9D-01, -2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.831900 1 C s 16 6.294680 1 C py 74 5.572634 3 N py 15 -3.669162 1 C px 102 3.659842 4 C px 101 -3.619361 4 C s 72 -3.262346 3 N s 10 3.122810 1 C s 160 2.929764 6 N px 159 -2.810915 6 N s Vector 51 Occ=0.000000D+00 E= 2.419905D-01 MO Center= -1.6D-01, -4.2D-01, -2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.237847 6 N s 101 -11.888153 4 C s 14 8.420350 1 C s 72 -7.143162 3 N s 16 6.956985 1 C py 190 -5.504526 7 N py 74 4.391935 3 N py 15 -3.802865 1 C px 188 -3.691761 7 N s 226 -3.405607 10 H s Vector 52 Occ=0.000000D+00 E= 2.461869D-01 MO Center= -3.5D-01, -8.4D-01, 3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.865470 1 C s 101 -8.205648 4 C s 16 7.853885 1 C py 72 -6.564410 3 N s 10 5.816260 1 C s 161 5.129340 6 N py 188 3.643653 7 N s 73 -3.381093 3 N px 97 2.786846 4 C s 102 -2.265268 4 C px Vector 53 Occ=0.000000D+00 E= 2.504989D-01 MO Center= -4.2D-01, -1.1D+00, -4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.193339 6 N s 14 -4.447864 1 C s 188 -4.316961 7 N s 161 -3.642387 6 N py 16 -2.902981 1 C py 72 2.889324 3 N s 17 2.698706 1 C pz 101 2.059385 4 C s 10 -1.923195 1 C s 46 -1.699189 2 O pz Vector 54 Occ=0.000000D+00 E= 2.687474D-01 MO Center= -7.0D-02, 1.1D-02, -6.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.934795 7 N s 159 6.641092 6 N s 14 5.935592 1 C s 73 -4.390308 3 N px 216 -3.795954 9 H s 226 -3.384190 10 H s 10 3.221455 1 C s 74 2.974421 3 N py 97 2.265846 4 C s 160 1.815904 6 N px Vector 55 Occ=0.000000D+00 E= 2.807250D-01 MO Center= -3.1D-01, 2.6D-01, -9.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.413080 1 C s 101 -9.997487 4 C s 188 -8.436916 7 N s 73 5.388766 3 N px 216 5.025869 9 H s 74 4.679515 3 N py 72 -4.618625 3 N s 226 3.947739 10 H s 160 -3.432797 6 N px 43 -3.408982 2 O s Vector 56 Occ=0.000000D+00 E= 2.916151D-01 MO Center= 2.7D-01, -6.3D-02, 2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.375367 7 N s 72 -10.576658 3 N s 161 9.557213 6 N py 159 -7.659286 6 N s 216 5.463712 9 H s 101 -5.380714 4 C s 190 5.236970 7 N py 73 5.041413 3 N px 102 -4.917965 4 C px 14 3.900295 1 C s Vector 57 Occ=0.000000D+00 E= 3.024951D-01 MO Center= -6.0D-01, -5.0D-01, 8.5D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 13.221488 6 N s 188 -7.950450 7 N s 72 6.715019 3 N s 160 -3.990073 6 N px 101 -3.572912 4 C s 16 -3.446391 1 C py 45 -2.690591 2 O py 216 -2.662264 9 H s 206 -2.457486 8 H s 207 -2.253478 8 H s Vector 58 Occ=0.000000D+00 E= 3.159426D-01 MO Center= 1.3D-01, 3.8D-01, 4.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.145821 7 N s 159 17.028020 6 N s 190 -8.812491 7 N py 101 5.534917 4 C s 14 -4.073890 1 C s 206 -4.073047 8 H s 161 -3.467084 6 N py 103 -3.261356 4 C py 43 3.050017 2 O s 226 -2.868501 10 H s Vector 59 Occ=0.000000D+00 E= 3.198076D-01 MO Center= -3.4D-01, 1.7D+00, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 3.071895 4 C pz 133 -2.500252 5 O pz 17 -2.270030 1 C pz 159 -1.518564 6 N s 162 -1.300636 6 N pz 46 1.226800 2 O pz 188 1.181133 7 N s 191 1.044770 7 N pz 101 -1.012965 4 C s 190 0.972022 7 N py Vector 60 Occ=0.000000D+00 E= 3.314337D-01 MO Center= -3.5D-02, 3.7D-01, -3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -12.095356 4 C s 14 11.903329 1 C s 72 10.301475 3 N s 73 7.592151 3 N px 103 5.076098 4 C py 160 5.048324 6 N px 159 -4.801502 6 N s 161 4.531166 6 N py 188 -4.524237 7 N s 97 -3.842155 4 C s Vector 61 Occ=0.000000D+00 E= 3.382912D-01 MO Center= -3.2D-02, 1.3D+00, -9.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.433304 6 N s 188 -16.153090 7 N s 160 6.431215 6 N px 190 -5.797308 7 N py 73 4.900010 3 N px 14 4.828217 1 C s 101 -4.773707 4 C s 226 -4.720464 10 H s 161 -4.454496 6 N py 72 3.825958 3 N s Vector 62 Occ=0.000000D+00 E= 3.422166D-01 MO Center= 1.6D-01, 1.6D+00, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 36.133625 6 N s 188 -30.212854 7 N s 14 22.836111 1 C s 101 -22.437692 4 C s 103 11.047934 4 C py 16 9.572619 1 C py 190 -8.855565 7 N py 161 -8.726566 6 N py 97 -6.568938 4 C s 160 -5.725434 6 N px Vector 63 Occ=0.000000D+00 E= 3.637843D-01 MO Center= 7.4D-02, 4.8D-01, -3.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 22.272367 6 N s 101 -16.217526 4 C s 188 -15.970361 7 N s 14 15.017057 1 C s 16 12.325367 1 C py 72 -10.594645 3 N s 190 -8.498935 7 N py 161 -6.756468 6 N py 130 6.270062 5 O s 103 6.022538 4 C py Vector 64 Occ=0.000000D+00 E= 3.756876D-01 MO Center= -3.5D-01, -1.3D+00, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.336275 7 N s 43 -13.450903 2 O s 101 13.021150 4 C s 159 -12.808929 6 N s 16 -9.021060 1 C py 14 -6.879812 1 C s 97 5.848635 4 C s 161 5.166108 6 N py 160 4.529830 6 N px 190 4.154416 7 N py Vector 65 Occ=0.000000D+00 E= 3.805794D-01 MO Center= -2.7D-02, -3.2D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.451236 4 C s 16 -11.519298 1 C py 159 -11.042210 6 N s 188 9.838259 7 N s 14 -9.659689 1 C s 190 7.383983 7 N py 160 -6.749530 6 N px 103 -6.652027 4 C py 43 -5.099615 2 O s 226 4.858080 10 H s Vector 66 Occ=0.000000D+00 E= 3.995360D-01 MO Center= -5.7D-01, 1.2D+00, -1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.014898 5 O s 188 -9.103824 7 N s 74 -6.493290 3 N py 161 -5.044175 6 N py 97 -4.302608 4 C s 132 -4.254378 5 O py 159 4.210256 6 N s 43 -3.345735 2 O s 45 -2.825026 2 O py 190 -2.681858 7 N py Vector 67 Occ=0.000000D+00 E= 4.675879D-01 MO Center= -5.0D-01, -6.8D-02, 1.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.064829 6 N s 101 -7.088872 4 C s 216 -5.711345 9 H s 16 5.032199 1 C py 188 -4.796683 7 N s 14 4.392343 1 C s 73 -4.382742 3 N px 130 4.210246 5 O s 12 3.245867 1 C py 226 -3.155491 10 H s Vector 68 Occ=0.000000D+00 E= 5.017914D-01 MO Center= -3.8D-02, 5.5D-01, -3.7D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.495429 6 N s 97 -12.772540 4 C s 188 -12.166370 7 N s 101 -10.572995 4 C s 14 7.267516 1 C s 10 5.961943 1 C s 190 -5.129357 7 N py 130 4.989679 5 O s 161 -3.863962 6 N py 226 -3.777966 10 H s Vector 69 Occ=0.000000D+00 E= 5.229947D-01 MO Center= -2.1D-01, -4.2D-01, 6.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.001454 1 C s 159 5.976277 6 N s 97 -4.650149 4 C s 188 -3.542809 7 N s 206 -2.693682 8 H s 16 -2.488531 1 C py 11 -2.400027 1 C px 130 2.292199 5 O s 190 -2.193188 7 N py 43 -2.136585 2 O s Vector 70 Occ=0.000000D+00 E= 5.444537D-01 MO Center= -5.6D-02, -5.9D-01, 3.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.434498 1 C s 188 -5.633920 7 N s 43 -3.394931 2 O s 6 -2.751994 1 C s 97 2.372265 4 C s 160 2.371250 6 N px 101 2.340385 4 C s 14 2.030511 1 C s 45 -1.693010 2 O py 16 -1.604291 1 C py Vector 71 Occ=0.000000D+00 E= 5.561439D-01 MO Center= -1.5D-01, -3.7D-01, -2.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 17.567876 1 C s 97 12.103703 4 C s 72 -7.109147 3 N s 14 5.867543 1 C s 101 5.292643 4 C s 73 -4.695784 3 N px 6 -4.553653 1 C s 43 -3.830260 2 O s 184 -3.502559 7 N s 188 -3.492425 7 N s Vector 72 Occ=0.000000D+00 E= 5.805517D-01 MO Center= -3.0D-01, -1.4D+00, 3.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -12.494458 3 N s 10 11.790790 1 C s 14 10.022908 1 C s 16 6.156281 1 C py 68 -6.137382 3 N s 206 5.879754 8 H s 74 5.134253 3 N py 12 4.469798 1 C py 97 4.326739 4 C s 216 3.709283 9 H s Vector 73 Occ=0.000000D+00 E= 6.000058D-01 MO Center= -3.2D-01, 3.6D-02, -2.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.227004 6 N s 188 -2.102643 7 N s 10 2.085124 1 C s 14 1.611537 1 C s 100 1.563609 4 C pz 97 -1.554701 4 C s 101 -1.487577 4 C s 13 -1.351884 1 C pz 16 0.955940 1 C py 184 -0.890403 7 N s Vector 74 Occ=0.000000D+00 E= 6.069845D-01 MO Center= 4.8D-01, -1.0D-01, 1.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.853077 7 N s 72 8.119901 3 N s 14 -7.223596 1 C s 68 6.090046 3 N s 159 -5.945178 6 N s 101 5.061834 4 C s 190 4.943676 7 N py 130 -4.881655 5 O s 16 -4.830818 1 C py 99 4.588567 4 C py Vector 75 Occ=0.000000D+00 E= 6.232662D-01 MO Center= -1.9D-02, -4.1D-01, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.721827 4 C s 188 6.567508 7 N s 10 -5.439086 1 C s 159 -5.390946 6 N s 160 3.696070 6 N px 226 -2.964181 10 H s 161 2.396507 6 N py 101 2.286088 4 C s 14 -2.100338 1 C s 93 -1.941184 4 C s Vector 76 Occ=0.000000D+00 E= 6.323330D-01 MO Center= -5.6D-02, -2.5D-01, -4.7D-04, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.224099 4 C s 159 -7.701443 6 N s 99 -6.779618 4 C py 10 -6.662072 1 C s 188 6.267721 7 N s 72 -5.595285 3 N s 43 5.470543 2 O s 68 -5.432605 3 N s 155 -5.261582 6 N s 93 -4.139725 4 C s Vector 77 Occ=0.000000D+00 E= 6.532907D-01 MO Center= -2.4D-01, 6.5D-01, -3.5D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.981790 6 N s 97 -7.311101 4 C s 216 6.755593 9 H s 101 -6.274181 4 C s 73 5.757379 3 N px 102 -4.977623 4 C px 226 -4.785716 10 H s 72 -4.281130 3 N s 98 -4.155688 4 C px 161 4.124058 6 N py Vector 78 Occ=0.000000D+00 E= 6.617332D-01 MO Center= -3.8D-03, -2.4D-01, 1.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.182579 3 N s 97 -6.388606 4 C s 11 5.642257 1 C px 184 -4.215653 7 N s 216 -3.620798 9 H s 226 2.989494 10 H s 14 -2.760837 1 C s 188 -2.541606 7 N s 160 -2.504202 6 N px 159 -2.457910 6 N s Vector 79 Occ=0.000000D+00 E= 6.934630D-01 MO Center= -9.8D-02, -2.9D-01, -7.0D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.658705 6 N s 72 -2.992850 3 N s 98 -2.347666 4 C px 102 -1.982528 4 C px 161 1.512685 6 N py 101 -1.358764 4 C s 226 -1.354917 10 H s 14 1.256335 1 C s 74 -1.183524 3 N py 100 1.067230 4 C pz Vector 80 Occ=0.000000D+00 E= 7.181065D-01 MO Center= -4.7D-01, 6.0D-01, 4.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.475540 3 N s 98 4.192605 4 C px 155 -4.021967 6 N s 69 3.391321 3 N px 97 -3.376140 4 C s 184 -3.327152 7 N s 10 -3.261412 1 C s 73 3.135064 3 N px 159 -2.844164 6 N s 99 2.652763 4 C py Vector 81 Occ=0.000000D+00 E= 7.258433D-01 MO Center= -1.2D-01, 3.3D-01, -8.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 6.401624 3 N s 155 -3.671454 6 N s 73 3.516218 3 N px 101 -2.880896 4 C s 12 -2.863660 1 C py 216 2.633840 9 H s 159 -2.340743 6 N s 43 -2.040515 2 O s 69 1.960216 3 N px 184 -1.886067 7 N s Vector 82 Occ=0.000000D+00 E= 7.362697D-01 MO Center= -1.5D-01, 6.8D-01, -1.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.144309 4 C s 14 -11.720598 1 C s 97 8.078853 4 C s 130 -7.912168 5 O s 99 7.665442 4 C py 16 -5.366190 1 C py 103 -4.192342 4 C py 126 -3.769686 5 O s 132 3.650090 5 O py 10 3.137547 1 C s Vector 83 Occ=0.000000D+00 E= 7.400178D-01 MO Center= -6.9D-02, -7.2D-02, -6.8D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.885453 1 C s 97 4.719732 4 C s 12 -4.552720 1 C py 184 4.182154 7 N s 43 -4.150466 2 O s 98 -3.840005 4 C px 160 -3.545860 6 N px 10 3.076393 1 C s 70 -2.855522 3 N py 72 -2.774646 3 N s Vector 84 Occ=0.000000D+00 E= 7.702163D-01 MO Center= 1.3D-01, 5.4D-01, 1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.063215 6 N s 155 -4.400094 6 N s 101 -3.418588 4 C s 160 -2.707215 6 N px 188 2.192241 7 N s 68 -2.014664 3 N s 11 -1.661278 1 C px 151 1.595286 6 N s 43 -1.542857 2 O s 226 1.521540 10 H s Vector 85 Occ=0.000000D+00 E= 7.765209D-01 MO Center= 4.6D-01, 1.6D-01, -5.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.154233 6 N s 155 -6.038734 6 N s 101 -4.283190 4 C s 68 -3.853420 3 N s 72 -3.525801 3 N s 160 -3.108097 6 N px 73 -3.010490 3 N px 11 -2.563954 1 C px 98 -2.352179 4 C px 151 2.140419 6 N s Vector 86 Occ=0.000000D+00 E= 8.197284D-01 MO Center= 6.1D-01, 2.2D-02, 9.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.432948 4 C s 188 9.516144 7 N s 159 -7.379848 6 N s 10 6.502738 1 C s 43 -4.913225 2 O s 161 4.734273 6 N py 226 -3.883069 10 H s 68 -3.707553 3 N s 156 3.661644 6 N px 160 3.427660 6 N px Vector 87 Occ=0.000000D+00 E= 8.272596D-01 MO Center= -1.0D-01, 2.5D-01, 2.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.013296 3 N s 72 -8.768108 3 N s 160 -6.100156 6 N px 184 -5.604930 7 N s 97 -5.121956 4 C s 226 4.806664 10 H s 155 -4.600972 6 N s 73 -4.573908 3 N px 159 4.488190 6 N s 64 -3.203969 3 N s Vector 88 Occ=0.000000D+00 E= 8.331050D-01 MO Center= 1.9D-01, 4.5D-02, -2.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 6.040047 3 N s 184 5.419929 7 N s 10 -4.877306 1 C s 188 -4.517289 7 N s 73 3.931963 3 N px 68 -3.847363 3 N s 155 3.460436 6 N s 97 -3.214872 4 C s 216 2.415577 9 H s 160 2.239468 6 N px Vector 89 Occ=0.000000D+00 E= 8.436889D-01 MO Center= 7.3D-01, -4.6D-01, 1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -17.221750 7 N s 159 16.165245 6 N s 10 10.694275 1 C s 14 7.617946 1 C s 101 -6.143223 4 C s 68 -5.351094 3 N s 99 3.821389 4 C py 160 -3.775086 6 N px 130 -3.548522 5 O s 155 -3.409426 6 N s Vector 90 Occ=0.000000D+00 E= 8.562521D-01 MO Center= 7.0D-01, -1.9D-01, 2.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.235459 6 N s 188 -3.467834 7 N s 160 -2.953717 6 N px 155 -2.247476 6 N s 226 2.094612 10 H s 97 -2.063387 4 C s 10 2.017955 1 C s 12 1.996274 1 C py 73 -1.863676 3 N px 161 -1.769528 6 N py Vector 91 Occ=0.000000D+00 E= 8.612866D-01 MO Center= -4.5D-01, -6.0D-01, 6.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -15.931726 7 N s 159 15.048408 6 N s 101 -11.714638 4 C s 14 10.519144 1 C s 68 10.561053 3 N s 184 6.545900 7 N s 16 5.221395 1 C py 155 -5.227616 6 N s 10 -5.165592 1 C s 97 -5.005691 4 C s Vector 92 Occ=0.000000D+00 E= 8.706977D-01 MO Center= -3.5D-01, -9.9D-01, 1.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.374355 7 N s 68 1.366494 3 N s 159 1.292865 6 N s 14 1.262300 1 C s 69 1.032318 3 N px 26 1.003086 1 C dxz 188 -0.877753 7 N s 73 -0.811864 3 N px 101 -0.797118 4 C s 160 -0.790064 6 N px Vector 93 Occ=0.000000D+00 E= 9.217172D-01 MO Center= 9.4D-02, -5.7D-01, 2.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.313532 6 N s 159 -8.686836 6 N s 101 8.266802 4 C s 16 -7.190786 1 C py 43 -7.072545 2 O s 14 -6.598516 1 C s 97 -5.692773 4 C s 72 4.868395 3 N s 188 4.519642 7 N s 12 -4.250903 1 C py Vector 94 Occ=0.000000D+00 E= 9.394888D-01 MO Center= -2.4D-01, -1.1D-01, -1.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.983315 7 N s 10 -8.240619 1 C s 155 -6.706242 6 N s 11 -6.554152 1 C px 68 5.186919 3 N s 12 -4.312265 1 C py 185 -4.190582 7 N px 43 -4.082164 2 O s 188 -3.912158 7 N s 98 3.646411 4 C px Vector 95 Occ=0.000000D+00 E= 9.546804D-01 MO Center= 2.1D-01, -3.2D-01, 1.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.852117 7 N s 43 -3.306594 2 O s 16 -2.452069 1 C py 11 -2.333499 1 C px 97 -2.209253 4 C s 12 -2.057356 1 C py 72 2.050191 3 N s 188 -1.697506 7 N s 130 1.626460 5 O s 101 1.316653 4 C s Vector 96 Occ=0.000000D+00 E= 9.697482D-01 MO Center= 6.1D-01, -1.1D-01, 1.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.953465 6 N s 188 -17.160022 7 N s 155 -10.213979 6 N s 99 -7.884902 4 C py 10 7.343581 1 C s 14 7.262402 1 C s 130 6.870144 5 O s 101 -6.606701 4 C s 190 -6.515732 7 N py 68 -5.787349 3 N s Vector 97 Occ=0.000000D+00 E= 1.010829D+00 MO Center= -2.5D-01, -6.4D-01, 1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.494516 7 N s 10 -6.763414 1 C s 69 5.370110 3 N px 97 -4.352374 4 C s 11 -3.785740 1 C px 159 3.362540 6 N s 68 3.078546 3 N s 39 3.051891 2 O s 99 2.813718 4 C py 101 -2.594492 4 C s Vector 98 Occ=0.000000D+00 E= 1.030435D+00 MO Center= -7.6D-02, 1.4D-01, 1.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.895266 1 C s 184 -1.786364 7 N s 68 -1.594327 3 N s 39 -1.491668 2 O s 28 1.223422 1 C dyz 71 -1.179283 3 N pz 156 1.174540 6 N px 72 -1.011031 3 N s 158 -0.897747 6 N pz 40 -0.855763 2 O px Vector 99 Occ=0.000000D+00 E= 1.062929D+00 MO Center= -1.4D-02, 2.4D-01, -1.9D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -5.320206 4 C s 43 5.210115 2 O s 97 -5.209390 4 C s 99 4.978747 4 C py 126 -4.433775 5 O s 39 -4.040872 2 O s 155 3.732333 6 N s 16 3.277808 1 C py 93 3.147702 4 C s 14 3.023593 1 C s Vector 100 Occ=0.000000D+00 E= 1.071021D+00 MO Center= -6.0D-02, 6.6D-01, 5.4D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -5.983687 5 O s 99 5.684244 4 C py 43 -5.007969 2 O s 126 -3.139377 5 O s 128 3.090670 5 O py 160 -2.701170 6 N px 159 2.413197 6 N s 226 2.403067 10 H s 68 2.347296 3 N s 114 2.220504 4 C dyy Vector 101 Occ=0.000000D+00 E= 1.086832D+00 MO Center= -3.4D-01, -1.9D-02, -8.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.485352 7 N s 68 -4.896277 3 N s 188 4.773303 7 N s 97 4.631190 4 C s 159 -4.223100 6 N s 11 -4.134818 1 C px 156 3.895429 6 N px 99 -3.868004 4 C py 101 3.623644 4 C s 155 -3.374415 6 N s Vector 102 Occ=0.000000D+00 E= 1.098630D+00 MO Center= -6.8D-01, -7.2D-01, -1.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.113708 7 N s 101 6.897766 4 C s 184 6.328838 7 N s 159 -6.060409 6 N s 43 -5.723434 2 O s 14 -5.022222 1 C s 16 -4.985244 1 C py 11 -4.562783 1 C px 68 -2.949050 3 N s 97 2.961700 4 C s Vector 103 Occ=0.000000D+00 E= 1.113432D+00 MO Center= -5.4D-01, -4.1D-01, -7.1D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.534143 7 N s 10 -6.628147 1 C s 101 -5.845852 4 C s 14 4.878552 1 C s 97 4.074033 4 C s 16 4.026641 1 C py 69 4.030051 3 N px 188 -3.262490 7 N s 103 2.988474 4 C py 185 -2.534874 7 N px Vector 104 Occ=0.000000D+00 E= 1.152228D+00 MO Center= -8.4D-01, -1.5D+00, 9.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.937668 7 N s 42 1.926913 2 O pz 101 1.462705 4 C s 159 -1.411037 6 N s 184 -1.323566 7 N s 17 1.312536 1 C pz 14 -1.289159 1 C s 46 -1.242012 2 O pz 71 1.235893 3 N pz 39 1.083647 2 O s Vector 105 Occ=0.000000D+00 E= 1.180666D+00 MO Center= -5.6D-01, 3.5D-01, -6.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.188579 2 O s 184 -6.316828 7 N s 11 4.856750 1 C px 126 4.393892 5 O s 130 -3.282006 5 O s 72 3.098566 3 N s 155 3.076129 6 N s 43 -2.470518 2 O s 12 2.222410 1 C py 41 2.215576 2 O py Vector 106 Occ=0.000000D+00 E= 1.196882D+00 MO Center= -3.4D-01, 1.2D-01, -3.3D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.964861 4 C s 68 -13.077910 3 N s 155 -7.881853 6 N s 72 -5.704348 3 N s 184 5.248167 7 N s 11 -5.152261 1 C px 69 -5.133665 3 N px 99 -4.700022 4 C py 156 4.559902 6 N px 12 4.457268 1 C py Vector 107 Occ=0.000000D+00 E= 1.214784D+00 MO Center= -1.2D-01, 1.3D+00, 7.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.085235 1 C s 184 -4.683789 7 N s 97 -2.836992 4 C s 155 2.621876 6 N s 68 2.549215 3 N s 99 2.256476 4 C py 157 -2.175167 6 N py 11 2.084444 1 C px 129 1.570013 5 O pz 6 -1.488829 1 C s Vector 108 Occ=0.000000D+00 E= 1.224324D+00 MO Center= 3.8D-02, 8.3D-01, -2.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.027352 1 C s 184 -3.770872 7 N s 188 -2.822072 7 N s 157 -2.303479 6 N py 6 -2.232542 1 C s 29 -2.081448 1 C dzz 102 1.649163 4 C px 74 1.619329 3 N py 155 1.571072 6 N s 12 1.548901 1 C py Vector 109 Occ=0.000000D+00 E= 1.241581D+00 MO Center= 5.1D-02, 1.3D+00, -7.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.244305 7 N s 184 -3.089819 7 N s 157 -2.924894 6 N py 68 2.907907 3 N s 14 -2.864340 1 C s 101 2.713827 4 C s 126 -2.631428 5 O s 97 2.541103 4 C s 70 -2.122282 3 N py 159 -2.130197 6 N s Vector 110 Occ=0.000000D+00 E= 1.256453D+00 MO Center= 1.1D-01, 6.8D-01, -4.5D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.421756 1 C s 72 -2.176723 3 N s 101 2.148350 4 C s 157 -1.659589 6 N py 97 1.647352 4 C s 126 -1.604618 5 O s 127 -1.491450 5 O px 6 -1.446881 1 C s 155 -1.405352 6 N s 99 1.359881 4 C py Vector 111 Occ=0.000000D+00 E= 1.305572D+00 MO Center= -6.0D-01, -2.3D-02, -8.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.960778 2 O s 126 -8.940342 5 O s 97 8.756038 4 C s 159 -8.199010 6 N s 12 7.323374 1 C py 188 6.925501 7 N s 184 -5.875585 7 N s 68 -5.802208 3 N s 11 5.740789 1 C px 70 -4.954306 3 N py Vector 112 Occ=0.000000D+00 E= 1.326053D+00 MO Center= -1.9D-01, -1.2D-01, -1.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.799061 4 C s 12 -9.752645 1 C py 10 -9.376348 1 C s 39 -7.386927 2 O s 68 5.491762 3 N s 159 -5.498443 6 N s 70 -5.408927 3 N py 188 5.413644 7 N s 93 -3.740346 4 C s 72 3.221503 3 N s Vector 113 Occ=0.000000D+00 E= 1.346120D+00 MO Center= 2.6D-01, 6.6D-02, 1.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.013207 7 N s 10 9.868033 1 C s 157 7.263891 6 N py 159 6.268015 6 N s 99 -5.306465 4 C py 126 5.241326 5 O s 155 -4.269319 6 N s 68 -4.042291 3 N s 188 -3.990633 7 N s 72 -3.924480 3 N s Vector 114 Occ=0.000000D+00 E= 1.364196D+00 MO Center= 2.7D-01, 1.1D-01, 7.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.622218 4 C s 184 -3.229707 7 N s 98 3.075255 4 C px 157 -3.068674 6 N py 159 -3.053049 6 N s 12 2.888689 1 C py 69 -2.386420 3 N px 39 1.695070 2 O s 216 -1.675129 9 H s 68 -1.656382 3 N s Vector 115 Occ=0.000000D+00 E= 1.411536D+00 MO Center= -2.2D-01, -1.5D+00, 1.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.410400 1 C s 39 6.135472 2 O s 97 4.875926 4 C s 6 -4.671569 1 C s 101 3.950282 4 C s 27 -3.741321 1 C dyy 11 3.630170 1 C px 184 -3.635877 7 N s 24 -3.276588 1 C dxx 29 -3.078554 1 C dzz Vector 116 Occ=0.000000D+00 E= 1.424879D+00 MO Center= -6.8D-01, -1.5D-01, -9.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.695278 1 C s 99 5.014305 4 C py 68 4.390116 3 N s 126 -4.324229 5 O s 216 -3.763849 9 H s 72 3.475177 3 N s 159 -3.217093 6 N s 101 3.177148 4 C s 97 3.079576 4 C s 130 -2.857644 5 O s Vector 117 Occ=0.000000D+00 E= 1.434201D+00 MO Center= 7.5D-02, 7.0D-01, 1.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 9.527675 4 C py 126 -7.884749 5 O s 10 7.275983 1 C s 97 7.292735 4 C s 155 5.918009 6 N s 130 -5.399266 5 O s 69 5.021090 3 N px 68 4.638059 3 N s 184 -3.875437 7 N s 226 -3.850141 10 H s Vector 118 Occ=0.000000D+00 E= 1.456907D+00 MO Center= -2.8D-01, 3.1D-01, 2.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 7.423472 4 C py 126 -5.913135 5 O s 68 5.784727 3 N s 10 5.697300 1 C s 72 3.294844 3 N s 130 -2.979590 5 O s 188 -2.570264 7 N s 156 -2.203899 6 N px 161 -2.213514 6 N py 98 2.073821 4 C px Vector 119 Occ=0.000000D+00 E= 1.511976D+00 MO Center= -1.6D-01, 6.2D-01, -2.2D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.865105 5 O s 99 8.199597 4 C py 155 7.843297 6 N s 184 -7.723996 7 N s 97 -6.889368 4 C s 159 5.522247 6 N s 157 -3.788860 6 N py 72 3.739225 3 N s 93 2.877429 4 C s 114 2.875186 4 C dyy Vector 120 Occ=0.000000D+00 E= 1.530204D+00 MO Center= -2.9D-01, -3.7D-01, 4.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.099628 4 C s 10 7.159497 1 C s 98 -5.046831 4 C px 72 -4.503747 3 N s 155 4.383670 6 N s 156 -4.243946 6 N px 101 3.458707 4 C s 159 3.401125 6 N s 126 -3.175989 5 O s 130 -3.165292 5 O s Vector 121 Occ=0.000000D+00 E= 1.549413D+00 MO Center= 1.1D-02, 4.6D-01, 3.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.487761 6 N s 126 6.325978 5 O s 101 6.166080 4 C s 70 5.234574 3 N py 93 -4.793658 4 C s 14 -4.676986 1 C s 69 4.172198 3 N px 114 -3.956707 4 C dyy 188 3.884030 7 N s 111 -3.838949 4 C dxx Vector 122 Occ=0.000000D+00 E= 1.576801D+00 MO Center= -2.8D-01, -4.2D-01, 1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.647686 1 C s 14 5.649561 1 C s 72 -4.620888 3 N s 68 -3.994826 3 N s 101 -3.218182 4 C s 24 -2.892955 1 C dxx 97 2.643522 4 C s 43 -2.421993 2 O s 6 -2.358417 1 C s 70 -2.073783 3 N py Vector 123 Occ=0.000000D+00 E= 1.581451D+00 MO Center= -1.2D-01, 1.9D-01, -7.5D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.713490 4 C s 68 -10.720531 3 N s 99 -10.154343 4 C py 72 -8.287225 3 N s 10 7.431895 1 C s 126 7.321995 5 O s 155 -7.067233 6 N s 69 -6.539047 3 N px 159 -6.417980 6 N s 156 6.232993 6 N px Vector 124 Occ=0.000000D+00 E= 1.583997D+00 MO Center= 2.5D-01, -1.6D-02, -2.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -2.934086 6 N s 70 2.757759 3 N py 101 2.712856 4 C s 188 2.003967 7 N s 126 1.943196 5 O s 14 -1.889310 1 C s 11 -1.824151 1 C px 93 -1.658213 4 C s 200 1.453747 7 N dxz 26 1.442246 1 C dxz Vector 125 Occ=0.000000D+00 E= 1.608073D+00 MO Center= 1.0D-01, 3.6D-01, -5.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.326941 4 C s 99 -7.101612 4 C py 156 6.566270 6 N px 155 -6.092483 6 N s 126 5.939317 5 O s 188 5.329498 7 N s 10 -5.172266 1 C s 160 4.795063 6 N px 225 -4.683454 10 H s 159 -4.652214 6 N s Vector 126 Occ=0.000000D+00 E= 1.647428D+00 MO Center= 3.3D-03, -6.3D-02, 3.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.967631 3 N s 155 -5.826977 6 N s 184 -5.596564 7 N s 69 4.823307 3 N px 11 3.864292 1 C px 126 -3.858281 5 O s 156 3.662664 6 N px 215 3.085800 9 H s 64 -2.956645 3 N s 101 -2.954865 4 C s Vector 127 Occ=0.000000D+00 E= 1.717546D+00 MO Center= 6.2D-01, 1.4D-01, 1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.952571 7 N s 202 -1.559905 7 N dyz 99 -1.547690 4 C py 173 -1.527711 6 N dyz 126 1.459473 5 O s 157 1.305593 6 N py 171 -1.299307 6 N dxz 155 -1.289725 6 N s 68 -1.256532 3 N s 187 -1.256150 7 N pz Vector 128 Occ=0.000000D+00 E= 1.748037D+00 MO Center= -7.8D-02, 1.4D+00, -1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.316822 3 N s 12 -6.455102 1 C py 69 5.486155 3 N px 10 -4.523352 1 C s 184 4.016424 7 N s 72 3.827870 3 N s 155 3.764601 6 N s 39 -3.688825 2 O s 156 -3.696791 6 N px 97 -3.216200 4 C s Vector 129 Occ=0.000000D+00 E= 1.823646D+00 MO Center= 6.1D-02, 2.6D-01, 6.7D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.350257 3 N s 97 -7.437768 4 C s 159 4.812886 6 N s 10 -4.247720 1 C s 70 -3.867615 3 N py 98 -3.153806 4 C px 188 -3.007512 7 N s 155 2.924631 6 N s 101 -2.660174 4 C s 6 -2.400175 1 C s Vector 130 Occ=0.000000D+00 E= 1.849017D+00 MO Center= -5.2D-01, -3.5D-01, -2.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.771721 7 N s 97 1.437224 4 C s 155 -1.377353 6 N s 55 1.165241 2 O dxz 113 -1.157071 4 C dxz 142 1.040826 5 O dxz 159 -1.028421 6 N s 68 -0.922333 3 N s 101 0.845849 4 C s 188 0.841508 7 N s Vector 131 Occ=0.000000D+00 E= 1.872836D+00 MO Center= 1.4D-01, 1.5D-02, 4.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.602499 7 N s 10 -9.250974 1 C s 14 -5.414924 1 C s 68 5.136391 3 N s 11 -5.035910 1 C px 69 4.867460 3 N px 101 4.557365 4 C s 185 -4.144628 7 N px 97 -3.734805 4 C s 72 3.675354 3 N s Vector 132 Occ=0.000000D+00 E= 1.929673D+00 MO Center= 3.9D-01, -5.3D-01, 1.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.136618 7 N s 155 -8.628816 6 N s 186 5.737554 7 N py 157 4.945227 6 N py 97 4.716925 4 C s 99 -4.494371 4 C py 14 4.113720 1 C s 10 -3.875003 1 C s 180 -3.646765 7 N s 101 -3.456023 4 C s Vector 133 Occ=0.000000D+00 E= 1.954667D+00 MO Center= -2.2D-01, 1.9D-01, 2.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.721577 3 N s 155 5.714890 6 N s 87 -2.840220 3 N dzz 72 -2.632905 3 N s 97 -2.645749 4 C s 215 -2.534304 9 H s 12 -2.432122 1 C py 159 -2.331740 6 N s 64 -2.198336 3 N s 114 -2.005151 4 C dyy Vector 134 Occ=0.000000D+00 E= 2.005300D+00 MO Center= 2.2D-01, -2.9D-02, 3.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -9.560918 7 N s 155 8.846343 6 N s 11 5.125516 1 C px 185 4.334281 7 N px 98 -2.964875 4 C px 156 -2.659761 6 N px 188 -2.631930 7 N s 68 2.601723 3 N s 24 2.035549 1 C dxx 97 -1.906223 4 C s Vector 135 Occ=0.000000D+00 E= 2.016022D+00 MO Center= -1.3D-01, -1.8D-01, 2.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.714141 3 N s 159 3.433684 6 N s 188 -2.998043 7 N s 11 1.968533 1 C px 157 1.696276 6 N py 186 1.685993 7 N py 185 1.603273 7 N px 28 1.392385 1 C dyz 97 -1.247270 4 C s 113 1.246874 4 C dxz Vector 136 Occ=0.000000D+00 E= 2.027890D+00 MO Center= 2.0D-01, 2.7D-03, 6.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 15.421416 6 N s 159 -11.325819 6 N s 68 -7.658120 3 N s 188 6.664663 7 N s 184 -5.344439 7 N s 101 5.023039 4 C s 72 4.096533 3 N s 225 -3.739176 10 H s 14 -3.704675 1 C s 161 3.303516 6 N py Vector 137 Occ=0.000000D+00 E= 2.038919D+00 MO Center= -2.7D-01, -7.3D-01, 2.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.840327 6 N s 159 -6.352900 6 N s 188 3.621214 7 N s 101 2.319422 4 C s 160 2.108359 6 N px 161 2.095068 6 N py 225 -2.058352 10 H s 28 1.910304 1 C dyz 72 1.906861 3 N s 73 1.900441 3 N px Vector 138 Occ=0.000000D+00 E= 2.113980D+00 MO Center= 1.4D-01, -4.7D-01, 7.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.923523 3 N s 10 -4.883255 1 C s 99 4.671116 4 C py 155 3.975753 6 N s 157 -3.489758 6 N py 186 -2.897998 7 N py 130 -2.570452 5 O s 159 -2.580938 6 N s 201 -2.537536 7 N dyy 69 2.350701 3 N px Vector 139 Occ=0.000000D+00 E= 2.151273D+00 MO Center= -1.8D-02, 2.7D-01, 1.9D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.663208 9 H s 159 6.430610 6 N s 188 -5.716823 7 N s 114 5.512112 4 C dyy 72 5.273698 3 N s 225 5.097220 10 H s 39 -4.922274 2 O s 184 4.319437 7 N s 126 -4.179190 5 O s 82 -3.767131 3 N dxx Vector 140 Occ=0.000000D+00 E= 2.175031D+00 MO Center= -2.6D-01, -5.8D-01, 4.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.164919 2 O s 205 -4.760800 8 H s 184 4.524699 7 N s 114 3.770494 4 C dyy 25 -3.466031 1 C dxy 68 3.438349 3 N s 40 3.340590 2 O px 27 -3.152935 1 C dyy 225 2.829432 10 H s 155 -2.381882 6 N s Vector 141 Occ=0.000000D+00 E= 2.205508D+00 MO Center= 1.4D-01, -7.5D-01, 1.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.324138 7 N s 188 -7.200282 7 N s 155 -6.488696 6 N s 25 3.671106 1 C dxy 159 3.655498 6 N s 180 -3.641107 7 N s 68 -3.412679 3 N s 14 3.306055 1 C s 203 -2.921561 7 N dzz 126 2.674253 5 O s Vector 142 Occ=0.000000D+00 E= 2.227959D+00 MO Center= -1.3D-01, 1.5D+00, -1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 2.882522 4 C dyz 144 2.011184 5 O dyz 155 1.587779 6 N s 129 -1.317804 5 O pz 39 1.175015 2 O s 171 -0.870828 6 N dxz 12 0.741056 1 C py 26 0.721014 1 C dxz 188 -0.688848 7 N s 158 0.676199 6 N pz Vector 143 Occ=0.000000D+00 E= 2.241424D+00 MO Center= 3.8D-01, -2.1D-01, 9.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.773840 7 N s 184 -6.590147 7 N s 14 -3.432829 1 C s 215 3.201664 9 H s 130 -2.436889 5 O s 198 2.381902 7 N dxx 159 -2.227394 6 N s 12 -2.133365 1 C py 43 -2.132609 2 O s 203 2.132886 7 N dzz Vector 144 Occ=0.000000D+00 E= 2.370122D+00 MO Center= 1.6D-01, 3.9D-01, -2.2D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.163519 6 N s 225 -4.885136 10 H s 188 -4.829712 7 N s 72 -4.449055 3 N s 215 4.117639 9 H s 112 3.803380 4 C dxy 169 3.696707 6 N dxx 82 -3.530646 3 N dxx 155 -3.236365 6 N s 151 3.134840 6 N s Vector 145 Occ=0.000000D+00 E= 2.398301D+00 MO Center= -4.3D-01, -9.8D-01, 3.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 -5.687957 8 H s 39 5.584431 2 O s 159 -5.575136 6 N s 155 5.418534 6 N s 188 4.353405 7 N s 215 3.207378 9 H s 68 2.915306 3 N s 70 -2.746274 3 N py 99 2.632648 4 C py 10 -2.528362 1 C s Vector 146 Occ=0.000000D+00 E= 2.531086D+00 MO Center= -2.2D-01, -9.9D-01, 9.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.911648 2 O s 225 -4.086025 10 H s 12 4.052390 1 C py 41 3.369884 2 O py 156 2.814888 6 N px 27 -2.675472 1 C dyy 11 2.489239 1 C px 157 2.492925 6 N py 40 2.225452 2 O px 6 -2.188447 1 C s Vector 147 Occ=0.000000D+00 E= 2.606057D+00 MO Center= -4.6D-01, -1.1D+00, 6.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.441382 2 O s 25 -4.011145 1 C dxy 12 3.070617 1 C py 184 2.490948 7 N s 24 -2.387581 1 C dxx 68 -2.358626 3 N s 205 -2.104378 8 H s 41 2.044826 2 O py 14 1.849984 1 C s 6 -1.800245 1 C s Vector 148 Occ=0.000000D+00 E= 2.662283D+00 MO Center= 4.1D-02, 1.3D+00, -9.1D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.319810 4 C dxy 159 -3.336359 6 N s 188 2.586329 7 N s 25 2.527732 1 C dxy 155 2.373541 6 N s 126 2.229372 5 O s 14 -1.995950 1 C s 101 1.983391 4 C s 172 -1.840942 6 N dyy 39 -1.828165 2 O s Vector 149 Occ=0.000000D+00 E= 2.713706D+00 MO Center= -2.4D-01, 2.0D+00, -2.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.379699 5 O s 99 -7.595439 4 C py 128 -6.377371 5 O py 39 -5.401158 2 O s 184 4.871554 7 N s 93 -4.809971 4 C s 114 -4.247991 4 C dyy 12 -4.224775 1 C py 155 -4.215435 6 N s 97 -3.400278 4 C s Vector 150 Occ=0.000000D+00 E= 2.795470D+00 MO Center= -6.0D-01, -1.9D+00, 1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.757992 4 C s 68 -4.767777 3 N s 14 -4.668865 1 C s 16 -4.339558 1 C py 43 -3.355259 2 O s 39 3.219587 2 O s 10 2.953161 1 C s 188 2.687163 7 N s 72 2.491464 3 N s 159 -2.224429 6 N s Vector 151 Occ=0.000000D+00 E= 2.883429D+00 MO Center= -3.0D-01, -8.4D-01, 6.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.798475 1 C pz 5 -1.270625 1 C pz 73 -0.776634 3 N px 69 -0.771955 3 N px 13 -0.716407 1 C pz 215 -0.713943 9 H s 10 0.696245 1 C s 160 -0.687366 6 N px 216 -0.585881 9 H s 226 0.543985 10 H s Vector 152 Occ=0.000000D+00 E= 2.910827D+00 MO Center= -1.4D-01, 1.0D+00, -9.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.837716 4 C pz 92 -1.247106 4 C pz 100 -0.858818 4 C pz 101 0.843365 4 C s 160 -0.780680 6 N px 73 -0.752022 3 N px 14 -0.693010 1 C s 226 0.667854 10 H s 216 -0.614640 9 H s 159 -0.610417 6 N s Vector 153 Occ=0.000000D+00 E= 3.058781D+00 MO Center= 8.7D-04, 5.1D-01, -1.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.615021 3 N px 225 -4.630600 10 H s 215 4.539797 9 H s 184 4.168724 7 N s 159 -3.962394 6 N s 156 3.700299 6 N px 101 2.474056 4 C s 72 2.447910 3 N s 188 2.409670 7 N s 14 -2.394918 1 C s Vector 154 Occ=0.000000D+00 E= 3.192311D+00 MO Center= -5.6D-01, 5.2D-01, -1.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.479414 5 O s 39 5.470761 2 O s 43 -3.423098 2 O s 143 -2.129825 5 O dyy 99 -2.053423 4 C py 140 -2.019616 5 O dxx 145 -2.010848 5 O dzz 130 -1.868517 5 O s 184 -1.674254 7 N s 56 -1.649428 2 O dyy Vector 155 Occ=0.000000D+00 E= 3.226308D+00 MO Center= -5.1D-01, -1.5D-01, -3.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.175188 5 O s 39 -6.185192 2 O s 12 -2.812819 1 C py 159 2.623953 6 N s 188 -2.251750 7 N s 114 -2.086069 4 C dyy 69 2.018528 3 N px 72 1.994658 3 N s 53 1.836171 2 O dxx 101 -1.775567 4 C s Vector 156 Occ=0.000000D+00 E= 3.247581D+00 MO Center= -2.5D-01, 7.0D-02, -8.4D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.717681 5 O s 99 -2.875708 4 C py 39 -2.424003 2 O s 69 -2.229665 3 N px 72 -2.183398 3 N s 155 -2.191728 6 N s 184 2.033641 7 N s 68 -1.878120 3 N s 14 1.725312 1 C s 114 1.599725 4 C dyy Vector 157 Occ=0.000000D+00 E= 3.274420D+00 MO Center= -1.8D-01, 1.7D-01, -4.9D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.129734 5 O s 184 6.068678 7 N s 99 -5.357220 4 C py 39 -5.223188 2 O s 155 -4.557427 6 N s 68 -3.674674 3 N s 72 -3.547172 3 N s 69 -3.162495 3 N px 157 2.848718 6 N py 156 2.819148 6 N px Vector 158 Occ=0.000000D+00 E= 3.288042D+00 MO Center= -2.6D-01, 1.2D-01, -3.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.840886 3 N px 215 1.556656 9 H s 22 -1.158988 1 C dyz 107 -0.971424 4 C dxz 72 0.944850 3 N s 28 0.835166 1 C dyz 114 -0.738128 4 C dyy 20 -0.677832 1 C dxz 26 0.641271 1 C dxz 109 0.637571 4 C dyz Vector 159 Occ=0.000000D+00 E= 3.339117D+00 MO Center= -2.0D-01, 4.1D-01, -3.3D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.148367 7 N s 39 -2.104765 2 O s 11 -1.508784 1 C px 155 -1.448291 6 N s 107 1.309748 4 C dxz 99 -1.185121 4 C py 157 1.158997 6 N py 113 -1.151427 4 C dxz 126 1.127121 5 O s 10 -1.110496 1 C s Vector 160 Occ=0.000000D+00 E= 3.396962D+00 MO Center= -2.7D-01, 5.7D-01, -6.3D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.573517 4 C s 68 -3.558148 3 N s 155 -2.678668 6 N s 99 -2.532596 4 C py 184 2.066861 7 N s 159 -1.744996 6 N s 11 -1.575647 1 C px 10 -1.564757 1 C s 116 -1.478924 4 C dzz 95 1.394208 4 C py Vector 161 Occ=0.000000D+00 E= 3.442241D+00 MO Center= -1.7D-01, 4.7D-01, -3.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.483893 4 C dyz 115 -1.275971 4 C dyz 10 -1.053804 1 C s 22 0.988916 1 C dyz 28 -0.991736 1 C dyz 184 0.892302 7 N s 26 -0.839941 1 C dxz 20 0.607988 1 C dxz 155 -0.466898 6 N s 11 -0.423714 1 C px Vector 162 Occ=0.000000D+00 E= 3.452773D+00 MO Center= -1.0D-01, 4.2D-02, 1.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.616012 7 N s 155 4.583717 6 N s 126 -3.268767 5 O s 10 2.869231 1 C s 99 2.384135 4 C py 11 2.109734 1 C px 98 -2.059703 4 C px 112 1.848438 4 C dxy 114 1.672337 4 C dyy 25 1.590287 1 C dxy Vector 163 Occ=0.000000D+00 E= 3.469073D+00 MO Center= -3.2D-01, 2.2D-02, -2.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.758125 1 C s 97 2.580611 4 C s 39 2.255596 2 O s 156 2.047399 6 N px 225 -1.818708 10 H s 12 1.676585 1 C py 155 -1.419166 6 N s 72 -1.370699 3 N s 205 -1.221280 8 H s 29 -1.198332 1 C dzz Vector 164 Occ=0.000000D+00 E= 3.532768D+00 MO Center= -1.8D-01, 5.2D-01, -4.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.487811 3 N s 97 -2.694250 4 C s 94 2.348285 4 C px 98 1.874322 4 C px 112 -1.804688 4 C dxy 155 -1.701501 6 N s 70 1.608404 3 N py 69 1.569746 3 N px 225 1.558802 10 H s 99 1.545587 4 C py Vector 165 Occ=0.000000D+00 E= 3.553120D+00 MO Center= -4.7D-02, 1.6D-01, 8.7D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.983240 3 N s 155 3.528574 6 N s 68 3.313757 3 N s 69 3.302671 3 N px 126 -2.716367 5 O s 99 2.696694 4 C py 112 -2.644010 4 C dxy 10 -2.594501 1 C s 97 -2.589246 4 C s 215 2.541747 9 H s Vector 166 Occ=0.000000D+00 E= 3.606753D+00 MO Center= -1.2D-01, -2.8D-01, 3.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.192420 1 C s 97 -3.561033 4 C s 70 3.378649 3 N py 99 2.098443 4 C py 7 -1.650657 1 C px 184 1.636813 7 N s 12 1.625815 1 C py 215 1.615966 9 H s 25 -1.603760 1 C dxy 69 1.248875 3 N px Vector 167 Occ=0.000000D+00 E= 3.656915D+00 MO Center= -2.2D-01, -6.1D-01, 6.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.035046 2 O s 184 -5.925409 7 N s 159 4.589182 6 N s 10 4.434381 1 C s 188 -3.908374 7 N s 25 -3.750441 1 C dxy 155 3.702737 6 N s 12 3.534861 1 C py 126 -3.453144 5 O s 185 2.732308 7 N px Vector 168 Occ=0.000000D+00 E= 3.673879D+00 MO Center= 3.9D-01, 4.6D-01, 4.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.519783 1 C s 230 -0.687711 10 H pz 93 -0.661203 4 C s 72 0.639610 3 N s 154 -0.624065 6 N pz 216 -0.620518 9 H s 188 -0.616415 7 N s 6 -0.587511 1 C s 114 -0.583271 4 C dyy 184 -0.583946 7 N s Vector 169 Occ=0.000000D+00 E= 3.706251D+00 MO Center= -2.9D-01, 1.1D-01, -2.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.662069 1 C s 126 -3.614227 5 O s 68 2.068446 3 N s 95 2.056687 4 C py 39 -1.808818 2 O s 8 -1.702127 1 C py 188 -1.692991 7 N s 99 1.639761 4 C py 215 -1.641953 9 H s 114 1.484008 4 C dyy Vector 170 Occ=0.000000D+00 E= 3.757100D+00 MO Center= -2.9D-01, -2.6D+00, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.196540 8 H pz 213 -0.704357 8 H pz 26 0.527460 1 C dxz 25 0.330515 1 C dxy 46 0.307628 2 O pz 184 -0.304405 7 N s 28 -0.297852 1 C dyz 17 -0.287636 1 C pz 191 0.289067 7 N pz 215 -0.280611 9 H s Vector 171 Occ=0.000000D+00 E= 3.787411D+00 MO Center= -1.4D-01, 3.1D-01, -4.4D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.309469 4 C s 155 -2.204940 6 N s 99 -1.632975 4 C py 126 1.530580 5 O s 159 -1.500960 6 N s 156 1.482977 6 N px 25 1.264929 1 C dxy 184 1.225890 7 N s 39 -1.115758 2 O s 10 1.076753 1 C s Vector 172 Occ=0.000000D+00 E= 3.833967D+00 MO Center= -3.6D-01, -1.8D-02, -1.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.198028 3 N s 97 -4.239032 4 C s 99 4.229241 4 C py 69 3.895439 3 N px 126 -3.702001 5 O s 155 3.562670 6 N s 10 -3.533375 1 C s 72 3.333274 3 N s 156 -2.067647 6 N px 12 -1.910439 1 C py Vector 173 Occ=0.000000D+00 E= 3.936339D+00 MO Center= 4.5D-01, 4.3D-01, 3.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.402184 7 N s 97 2.718403 4 C s 39 -2.547219 2 O s 10 -2.268612 1 C s 12 -2.126493 1 C py 188 2.111493 7 N s 111 -1.773290 4 C dxx 93 -1.589762 4 C s 11 -1.484452 1 C px 226 -1.484083 10 H s Vector 174 Occ=0.000000D+00 E= 3.960859D+00 MO Center= 9.3D-01, -2.1D-01, 1.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.562131 4 C s 99 -1.585534 4 C py 184 1.540283 7 N s 155 -1.383037 6 N s 157 1.279800 6 N py 126 1.212008 5 O s 39 -1.098162 2 O s 183 -1.054363 7 N pz 93 -0.991246 4 C s 156 0.995630 6 N px Vector 175 Occ=0.000000D+00 E= 4.026296D+00 MO Center= -4.1D-01, -1.5D+00, 1.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.443023 3 N s 155 2.767782 6 N s 184 -2.765648 7 N s 12 -2.331833 1 C py 70 -2.285199 3 N py 99 2.039843 4 C py 11 1.936501 1 C px 69 1.759303 3 N px 39 -1.727300 2 O s 188 -1.437611 7 N s Vector 176 Occ=0.000000D+00 E= 4.050354D+00 MO Center= -4.3D-01, 2.0D-01, -2.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.947917 3 N s 216 1.443811 9 H s 69 1.373594 3 N px 73 1.346384 3 N px 25 1.338030 1 C dxy 39 -1.294521 2 O s 71 1.102853 3 N pz 97 -1.041535 4 C s 12 -1.011309 1 C py 99 0.973039 4 C py Vector 177 Occ=0.000000D+00 E= 4.078950D+00 MO Center= -2.7D-01, -3.2D-01, 2.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.576070 1 C dxy 68 -2.507796 3 N s 10 2.389136 1 C s 97 1.902004 4 C s 155 -1.665456 6 N s 72 -1.567880 3 N s 99 -1.557563 4 C py 157 1.389558 6 N py 156 1.363613 6 N px 226 -1.349179 10 H s Vector 178 Occ=0.000000D+00 E= 4.093036D+00 MO Center= 8.8D-01, 2.2D-01, 1.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.480345 6 N s 68 1.378419 3 N s 156 -1.343235 6 N px 158 -1.273321 6 N pz 99 1.243996 4 C py 97 -1.201404 4 C s 12 -1.185277 1 C py 98 -1.189260 4 C px 39 -1.124196 2 O s 154 1.091690 6 N pz Vector 179 Occ=0.000000D+00 E= 4.127712D+00 MO Center= 1.6D-01, 2.1D-01, 2.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.851387 7 N s 157 2.341259 6 N py 39 -2.109494 2 O s 12 -1.942229 1 C py 98 -1.882814 4 C px 215 1.451710 9 H s 68 1.421743 3 N s 25 1.368684 1 C dxy 82 -1.365806 3 N dxx 156 -1.361985 6 N px Vector 180 Occ=0.000000D+00 E= 4.177622D+00 MO Center= -5.5D-01, -1.1D+00, 6.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.172617 3 N s 99 3.895572 4 C py 184 -3.783449 7 N s 126 -3.245462 5 O s 159 3.154431 6 N s 155 3.119551 6 N s 97 -2.782588 4 C s 188 -2.646271 7 N s 72 2.074145 3 N s 11 1.835147 1 C px Vector 181 Occ=0.000000D+00 E= 4.213515D+00 MO Center= 3.9D-01, 1.3D-01, 7.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.850578 6 N s 68 3.356565 3 N s 114 -1.996282 4 C dyy 93 -1.984920 4 C s 101 1.908310 4 C s 69 1.821254 3 N px 111 -1.809319 4 C dxx 156 -1.796722 6 N px 27 -1.769761 1 C dyy 225 -1.663715 10 H s Vector 182 Occ=0.000000D+00 E= 4.308161D+00 MO Center= -3.4D-02, -5.0D-01, 8.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.540460 3 N s 97 -3.113111 4 C s 70 -2.609898 3 N py 11 2.540189 1 C px 39 2.313959 2 O s 69 2.297041 3 N px 72 1.998742 3 N s 10 -1.859842 1 C s 155 1.867208 6 N s 98 -1.847371 4 C px Vector 183 Occ=0.000000D+00 E= 4.331783D+00 MO Center= -3.0D-01, 2.7D-01, -2.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -4.642554 4 C s 68 4.489299 3 N s 114 -3.363423 4 C dyy 69 3.166751 3 N px 156 -3.121387 6 N px 155 2.742152 6 N s 99 2.716241 4 C py 184 1.965648 7 N s 11 -1.651386 1 C px 95 1.595933 4 C py Vector 184 Occ=0.000000D+00 E= 4.866167D+00 MO Center= 1.5D-01, -8.8D-02, 5.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.277039 3 N dyz 184 -0.959772 7 N s 86 -0.879990 3 N dyz 167 0.875712 6 N dyz 196 0.867012 7 N dyz 173 -0.762017 6 N dyz 194 0.745547 7 N dxz 202 -0.710134 7 N dyz 11 0.656336 1 C px 200 -0.584771 7 N dxz Vector 185 Occ=0.000000D+00 E= 4.903845D+00 MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.185933 6 N dxz 194 1.028343 7 N dxz 167 -0.989068 6 N dyz 184 -0.907542 7 N s 171 -0.877776 6 N dxz 155 -0.777622 6 N s 200 -0.752121 7 N dxz 173 0.681415 6 N dyz 69 -0.667499 3 N px 73 -0.587769 3 N px Vector 186 Occ=0.000000D+00 E= 4.908193D+00 MO Center= 6.0D-01, -5.8D-01, 1.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.293006 7 N s 6 3.063024 1 C s 24 2.474085 1 C dxx 68 1.977258 3 N s 10 -1.906726 1 C s 27 1.887964 1 C dyy 181 1.864958 7 N px 185 1.864852 7 N px 198 -1.660649 7 N dxx 7 1.633640 1 C px Vector 187 Occ=0.000000D+00 E= 4.947587D+00 MO Center= 5.7D-01, -5.9D-01, 1.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.548075 7 N dyz 202 -1.203752 7 N dyz 10 -1.140431 1 C s 80 -0.725937 3 N dyz 86 0.726183 3 N dyz 194 -0.726069 7 N dxz 6 0.559625 1 C s 155 -0.540179 6 N s 97 0.533255 4 C s 28 0.503626 1 C dyz Vector 188 Occ=0.000000D+00 E= 4.971165D+00 MO Center= 1.4D-01, 9.2D-02, 3.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.374504 4 C s 10 -2.534129 1 C s 155 -2.495071 6 N s 184 2.154771 7 N s 93 -1.445132 4 C s 66 1.294950 3 N py 95 1.213787 4 C py 83 1.156485 3 N dxy 157 1.071183 6 N py 43 1.062254 2 O s Vector 189 Occ=0.000000D+00 E= 5.006676D+00 MO Center= 2.6D-01, 3.0D-01, 4.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.442798 1 C s 167 1.226810 6 N dyz 97 -1.180112 4 C s 80 -1.087351 3 N dyz 173 -1.029441 6 N dyz 86 0.929781 3 N dyz 184 -0.751327 7 N s 225 -0.729242 10 H s 70 0.686375 3 N py 155 0.660726 6 N s Vector 190 Occ=0.000000D+00 E= 5.033009D+00 MO Center= -7.0D-01, -2.0D-02, -8.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.573818 3 N dxz 84 -1.496094 3 N dxz 69 -1.162278 3 N px 68 -1.138816 3 N s 184 -1.126098 7 N s 10 0.951884 1 C s 215 -0.809705 9 H s 115 -0.659609 4 C dyz 28 0.582534 1 C dyz 159 -0.566116 6 N s Vector 191 Occ=0.000000D+00 E= 5.068318D+00 MO Center= 5.1D-01, 9.8D-04, 1.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -1.673164 3 N s 10 1.570922 1 C s 184 -1.516569 7 N s 165 1.315600 6 N dxz 171 -1.198472 6 N dxz 200 0.935837 7 N dxz 194 -0.918649 7 N dxz 97 0.842017 4 C s 78 0.696464 3 N dxz 26 0.661248 1 C dxz Vector 192 Occ=0.000000D+00 E= 5.084333D+00 MO Center= 2.1D-01, 2.3D-01, 3.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.959850 3 N s 184 3.896727 7 N s 97 -2.510441 4 C s 188 -2.440857 7 N s 10 -2.364489 1 C s 159 2.331881 6 N s 157 2.309202 6 N py 186 1.833800 7 N py 126 1.568766 5 O s 155 -1.325374 6 N s Vector 193 Occ=0.000000D+00 E= 5.106157D+00 MO Center= -4.3D-01, -6.0D-01, 2.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.836840 6 N s 10 -1.407402 1 C s 184 1.088718 7 N s 188 1.073896 7 N s 38 -1.007464 2 O pz 215 -0.847588 9 H s 34 0.819244 2 O pz 25 -0.792256 1 C dxy 159 -0.768019 6 N s 65 -0.693011 3 N px Vector 194 Occ=0.000000D+00 E= 5.115832D+00 MO Center= -4.7D-01, -5.1D-01, -8.5D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.822427 1 C s 184 -1.729147 7 N s 155 -1.608525 6 N s 215 1.342937 9 H s 68 1.040971 3 N s 38 -0.942806 2 O pz 65 0.929382 3 N px 82 -0.929155 3 N dxx 6 -0.836237 1 C s 69 0.836240 3 N px Vector 195 Occ=0.000000D+00 E= 5.150521D+00 MO Center= 6.7D-01, 8.6D-02, 1.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.467536 3 N s 170 2.225418 6 N dxy 157 -1.921008 6 N py 155 -1.892093 6 N s 101 -1.788072 4 C s 126 -1.777459 5 O s 14 1.701101 1 C s 39 1.546221 2 O s 98 1.545791 4 C px 93 1.420925 4 C s Vector 196 Occ=0.000000D+00 E= 5.206475D+00 MO Center= -2.3D-01, 2.0D+00, -2.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.424041 5 O pz 121 -1.149038 5 O pz 184 -1.134150 7 N s 129 -0.853319 5 O pz 68 -0.665755 3 N s 12 0.531912 1 C py 170 0.507946 6 N dxy 126 -0.502864 5 O s 133 0.483936 5 O pz 6 0.466016 1 C s Vector 197 Occ=0.000000D+00 E= 5.214274D+00 MO Center= -1.1D-02, 1.9D-01, -6.3D-04, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.924818 7 N s 68 2.117119 3 N s 126 1.794371 5 O s 12 -1.726629 1 C py 83 -1.708905 3 N dxy 170 -1.649267 6 N dxy 185 -1.557241 7 N px 6 -1.394233 1 C s 99 -1.261340 4 C py 199 -1.236061 7 N dxy Vector 198 Occ=0.000000D+00 E= 5.268757D+00 MO Center= 8.0D-01, -3.4D-01, 1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -6.222057 7 N s 155 6.179401 6 N s 186 -2.546393 7 N py 39 1.908194 2 O s 159 -1.870992 6 N s 12 1.844828 1 C py 11 1.812947 1 C px 199 1.784228 7 N dxy 99 1.676054 4 C py 193 -1.439318 7 N dxy Vector 199 Occ=0.000000D+00 E= 5.307092D+00 MO Center= -3.0D-01, -3.0D-02, -2.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.693284 6 N s 188 3.579170 7 N s 101 3.509721 4 C s 14 -3.008549 1 C s 83 2.868437 3 N dxy 68 2.845244 3 N s 155 2.731326 6 N s 99 2.115142 4 C py 93 -2.052409 4 C s 97 1.857514 4 C s Vector 200 Occ=0.000000D+00 E= 5.338759D+00 MO Center= 4.1D-01, 2.1D-01, 7.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.780572 7 N s 155 1.720434 6 N s 99 1.693624 4 C py 126 -1.322974 5 O s 159 1.283046 6 N s 156 -1.091438 6 N px 85 -0.947698 3 N dyy 188 -0.950789 7 N s 112 0.909370 4 C dxy 130 -0.913170 5 O s Vector 201 Occ=0.000000D+00 E= 5.386183D+00 MO Center= -2.3D-01, 1.2D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.815487 7 N s 10 -1.424626 1 C s 159 -1.320761 6 N s 216 1.194667 9 H s 24 1.132577 1 C dxx 123 1.095850 5 O px 73 1.078140 3 N px 98 1.083103 4 C px 6 1.014796 1 C s 85 -1.009098 3 N dyy Vector 202 Occ=0.000000D+00 E= 5.575591D+00 MO Center= 8.1D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.422757 7 N s 155 -3.632906 6 N s 159 2.683079 6 N s 25 2.438802 1 C dxy 188 -2.397508 7 N s 180 -1.818380 7 N s 225 1.766429 10 H s 97 -1.666471 4 C s 101 -1.574039 4 C s 203 -1.431191 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.751155D+00 MO Center= 1.7D-01, 3.7D-01, 7.8D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.760480 7 N s 215 2.680402 9 H s 72 2.610174 3 N s 112 -2.318917 4 C dxy 159 -2.319188 6 N s 152 1.798034 6 N px 65 1.738791 3 N px 225 -1.709645 10 H s 69 1.661977 3 N px 68 -1.478332 3 N s Vector 204 Occ=0.000000D+00 E= 5.777420D+00 MO Center= 3.0D-01, 3.8D-01, 3.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.181758 6 N s 112 1.845870 4 C dxy 156 -1.708878 6 N px 184 -1.655886 7 N s 188 -1.488947 7 N s 97 -1.452181 4 C s 114 1.447539 4 C dyy 98 -1.437944 4 C px 126 -1.441188 5 O s 170 -1.422444 6 N dxy Vector 205 Occ=0.000000D+00 E= 5.817476D+00 MO Center= -6.1D-01, -1.1D+00, 4.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -1.783036 4 C s 68 1.770233 3 N s 69 1.668750 3 N px 12 -1.582972 1 C py 10 -1.517287 1 C s 36 1.484789 2 O px 184 1.484905 7 N s 112 -1.425141 4 C dxy 205 -1.362145 8 H s 25 -1.321344 1 C dxy Vector 206 Occ=0.000000D+00 E= 5.956625D+00 MO Center= -4.3D-01, -6.8D-01, 3.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.816866 6 N s 68 2.669577 3 N s 27 -2.270126 1 C dyy 114 -1.541605 4 C dyy 184 -1.377384 7 N s 7 1.366946 1 C px 82 1.344892 3 N dxx 156 -1.340536 6 N px 11 1.225677 1 C px 36 1.158255 2 O px Vector 207 Occ=0.000000D+00 E= 5.978202D+00 MO Center= 2.5D-01, 4.3D-01, 1.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.389221 3 N s 155 -3.285217 6 N s 215 -2.842205 9 H s 225 2.854201 10 H s 170 -1.929995 6 N dxy 82 1.687393 3 N dxx 169 -1.452496 6 N dxx 72 -1.343858 3 N s 226 1.303758 10 H s 221 -1.268753 9 H px Vector 208 Occ=0.000000D+00 E= 6.215289D+00 MO Center= -6.3D-01, -1.6D+00, 7.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.583677 1 C dxy 37 -1.993757 2 O py 8 -1.516725 1 C py 54 -1.345584 2 O dxy 27 1.228662 1 C dyy 101 -1.216685 4 C s 33 1.151493 2 O py 93 1.127017 4 C s 7 -1.076905 1 C px 184 -1.067082 7 N s Vector 209 Occ=0.000000D+00 E= 6.625791D+00 MO Center= -2.7D-01, 1.8D+00, -2.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.671396 4 C dyy 95 2.958896 4 C py 124 2.449429 5 O py 93 2.264526 4 C s 126 -1.814967 5 O s 143 -1.766405 5 O dyy 155 -1.685823 6 N s 25 -1.618838 1 C dxy 128 1.587245 5 O py 112 -1.385101 4 C dxy Vector 210 Occ=0.000000D+00 E= 6.841040D+00 MO Center= -4.0D-01, 1.8D+00, -2.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.711732 5 O dxz 142 -0.893758 5 O dxz 49 0.532398 2 O dxz 113 0.437552 4 C dxz 51 -0.398122 2 O dyz 138 0.388575 5 O dyz 55 -0.313188 2 O dxz 134 -0.268532 5 O dxx 57 0.236870 2 O dyz 139 0.230489 5 O dzz Vector 211 Occ=0.000000D+00 E= 6.864145D+00 MO Center= -8.6D-01, -1.6D+00, 3.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.542838 2 O dxz 55 -0.929083 2 O dxz 51 -0.717164 2 O dyz 136 -0.679078 5 O dxz 57 0.445748 2 O dyz 52 0.371300 2 O dzz 142 0.365705 5 O dxz 26 0.315963 1 C dxz 47 -0.303209 2 O dxx 48 0.298261 2 O dxy Vector 212 Occ=0.000000D+00 E= 6.909940D+00 MO Center= -3.1D-01, 2.3D+00, -2.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.490342 4 C dyy 126 -1.086125 5 O s 95 0.937557 4 C py 134 -0.929338 5 O dxx 139 0.854095 5 O dzz 112 -0.829724 4 C dxy 93 0.740648 4 C s 99 0.718475 4 C py 124 0.689187 5 O py 159 0.685377 6 N s Vector 213 Occ=0.000000D+00 E= 6.923488D+00 MO Center= -9.3D-01, -2.1D+00, 7.0D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.742140 2 O dyz 57 -1.155585 2 O dyz 49 0.883146 2 O dxz 28 -0.602850 1 C dyz 55 -0.572766 2 O dxz 26 -0.416047 1 C dxz 215 0.376544 9 H s 42 -0.340955 2 O pz 25 0.278635 1 C dxy 48 -0.242654 2 O dxy Vector 214 Occ=0.000000D+00 E= 7.087498D+00 MO Center= -3.2D-01, 2.3D+00, -2.6D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.905719 5 O dyz 144 -1.427585 5 O dyz 115 -0.995710 4 C dyz 129 0.544497 5 O pz 135 -0.348805 5 O dxy 136 -0.295227 5 O dxz 171 0.262615 6 N dxz 141 0.257384 5 O dxy 139 -0.254933 5 O dzz 84 -0.232450 3 N dxz Vector 215 Occ=0.000000D+00 E= 7.188254D+00 MO Center= -9.2D-01, -2.0D+00, 6.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.198425 2 O s 40 1.802201 2 O px 27 -1.571824 1 C dyy 205 -1.497932 8 H s 184 1.380175 7 N s 47 -1.061513 2 O dxx 159 -0.933894 6 N s 25 0.911848 1 C dxy 6 -0.900223 1 C s 58 -0.839653 2 O dzz Vector 216 Occ=0.000000D+00 E= 7.287516D+00 MO Center= -7.2D-01, -6.7D-01, -2.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.503654 2 O s 126 2.763761 5 O s 159 -1.642364 6 N s 24 -1.410564 1 C dxx 41 1.278973 2 O py 128 -1.277141 5 O py 6 -1.235913 1 C s 101 1.235017 4 C s 111 -1.230712 4 C dxx 114 -1.095186 4 C dyy Vector 217 Occ=0.000000D+00 E= 7.308914D+00 MO Center= -3.1D-01, 2.3D+00, -2.6D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.700027 4 C dxy 135 -1.793337 5 O dxy 141 1.716564 5 O dxy 127 -0.993338 5 O px 184 -0.834798 7 N s 39 -0.763377 2 O s 126 0.708741 5 O s 151 0.659417 6 N s 159 0.626056 6 N s 64 -0.622411 3 N s Vector 218 Occ=0.000000D+00 E= 7.347858D+00 MO Center= -5.6D-01, 4.9D-01, -1.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.098979 5 O s 39 -5.045122 2 O s 99 -2.851721 4 C py 114 -2.681601 4 C dyy 128 -2.577470 5 O py 12 -2.292745 1 C py 184 1.571650 7 N s 93 -1.487006 4 C s 111 -1.407200 4 C dxx 205 1.380237 8 H s Vector 219 Occ=0.000000D+00 E= 7.453408D+00 MO Center= -9.1D-01, -1.8D+00, 5.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.899987 5 O s 188 2.852224 7 N s 101 2.552108 4 C s 41 -2.515430 2 O py 159 -2.477964 6 N s 14 -2.216830 1 C s 54 -2.212450 2 O dxy 11 -2.153339 1 C px 39 -2.065111 2 O s 48 1.947753 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.776889D+00 MO Center= -2.9D-01, -7.7D-01, 6.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.115897 1 C s 6 5.587259 1 C s 97 3.427822 4 C s 18 -3.088475 1 C dxx 23 -3.091815 1 C dzz 21 -3.055530 1 C dyy 24 -2.962170 1 C dxx 27 -2.945390 1 C dyy 29 -2.896200 1 C dzz 2 -1.760373 1 C s Vector 221 Occ=0.000000D+00 E= 8.880639D+00 MO Center= -1.2D-01, 1.1D+00, -9.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.119288 4 C s 93 5.449041 4 C s 159 -3.503190 6 N s 114 -3.223715 4 C dyy 108 -3.069191 4 C dyy 188 3.056780 7 N s 110 -3.021158 4 C dzz 105 -2.989792 4 C dxx 116 -2.856508 4 C dzz 111 -2.793177 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.272612D+01 MO Center= 1.0D+00, -2.3D-01, 2.0D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.093043 7 N s 155 -5.787226 6 N s 188 -5.008805 7 N s 180 4.951142 7 N s 159 4.423197 6 N s 151 -3.810756 6 N s 14 2.733438 1 C s 197 -2.515792 7 N dzz 192 -2.502748 7 N dxx 195 -2.446355 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281130D+01 MO Center= -9.7D-01, 1.6D-01, -1.4D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.795474 3 N s 64 6.394967 3 N s 81 -3.272142 3 N dzz 79 -3.224764 3 N dyy 76 -3.196857 3 N dxx 82 -3.047512 3 N dxx 85 -2.960796 3 N dyy 87 -2.817371 3 N dzz 72 -1.927765 3 N s 60 -1.881232 3 N s Vector 224 Occ=0.000000D+00 E= 1.287689D+01 MO Center= 1.0D+00, 4.8D-02, 1.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.328394 6 N s 151 5.266512 6 N s 180 4.547353 7 N s 184 3.808265 7 N s 166 -2.570459 6 N dyy 168 -2.530440 6 N dzz 163 -2.488871 6 N dxx 172 -2.200592 6 N dyy 169 -2.134731 6 N dxx 174 -2.100677 6 N dzz Vector 225 Occ=0.000000D+00 E= 1.767192D+01 MO Center= -8.9D-01, -1.7D+00, 4.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.286393 2 O s 39 6.139902 2 O s 47 -3.152452 2 O dxx 50 -3.145506 2 O dyy 52 -3.160344 2 O dzz 43 -2.722143 2 O s 56 -2.666869 2 O dyy 53 -2.627891 2 O dxx 58 -2.639432 2 O dzz 122 2.565922 5 O s Vector 226 Occ=0.000000D+00 E= 1.778153D+01 MO Center= -3.8D-01, 1.9D+00, -2.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.118805 5 O s 122 7.024921 5 O s 137 -3.167351 5 O dyy 134 -3.146628 5 O dxx 139 -3.153761 5 O dzz 99 -3.086726 4 C py 39 -2.974442 2 O s 140 -2.814715 5 O dxx 145 -2.799412 5 O dzz 143 -2.650368 5 O dyy Vector 227 Occ=0.000000D+00 E= 3.578935D+01 MO Center= -1.2D-01, 9.4D-01, -8.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.665665 4 C s 93 4.851165 4 C s 89 -4.288137 4 C s 159 -4.044478 6 N s 188 3.577236 7 N s 111 -3.206344 4 C dxx 10 -3.166089 1 C s 114 -3.169462 4 C dyy 116 -3.167983 4 C dzz 110 -2.702778 4 C dzz Vector 228 Occ=0.000000D+00 E= 3.585668D+01 MO Center= -2.7D-01, -6.6D-01, 5.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.316195 1 C s 97 5.424051 4 C s 6 4.987199 1 C s 2 -4.298360 1 C s 29 -3.174248 1 C dzz 27 -3.045459 1 C dyy 24 -2.957115 1 C dxx 23 -2.710695 1 C dzz 18 -2.607736 1 C dxx 21 -2.588439 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.020316D+01 MO Center= 7.3D-01, -3.8D-01, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.961730 7 N s 180 4.318044 7 N s 188 -3.842494 7 N s 176 -3.602702 7 N s 68 3.189322 3 N s 155 2.981708 6 N s 151 2.496591 6 N s 201 -2.236491 7 N dyy 203 -2.176623 7 N dzz 175 2.145954 7 N s Vector 230 Occ=0.000000D+00 E= 5.116030D+01 MO Center= 8.7D-01, 1.2D-01, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.589682 6 N s 184 -6.680558 7 N s 188 5.233422 7 N s 159 -5.097735 6 N s 147 -3.482323 6 N s 151 3.449221 6 N s 68 3.321159 3 N s 101 2.750375 4 C s 14 -2.695547 1 C s 169 -2.681997 6 N dxx Vector 231 Occ=0.000000D+00 E= 5.133261D+01 MO Center= -5.4D-01, 2.4D-01, -8.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.540057 3 N s 64 4.275243 3 N s 60 -3.997315 3 N s 155 -3.586159 6 N s 159 3.457927 6 N s 82 -3.006609 3 N dxx 85 -2.836899 3 N dyy 72 -2.815245 3 N s 87 -2.646380 3 N dzz 81 -2.385797 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.707701D+01 MO Center= -6.2D-01, 2.2D-01, -1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.302488 5 O s 39 4.009261 2 O s 35 3.697149 2 O s 122 3.706647 5 O s 118 -3.132811 5 O s 31 -3.009334 2 O s 43 -2.202989 2 O s 117 1.960263 5 O s 30 1.881207 2 O s 140 -1.841740 5 O dxx Vector 233 Occ=0.000000D+00 E= 6.741132D+01 MO Center= -6.5D-01, 3.4D-02, -8.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.393263 5 O s 39 -5.436011 2 O s 35 -3.696512 2 O s 122 3.371918 5 O s 31 3.157393 2 O s 118 -3.023400 5 O s 99 -2.917135 4 C py 184 2.923029 7 N s 155 -2.601277 6 N s 101 -2.087105 4 C s center of mass -------------- x = -0.19580863 y = 0.10842459 z = 0.00501385 moments of inertia (a.u.) ------------------ 795.168797986039 -77.286244468678 -28.712165502456 -77.286244468678 253.164605248986 63.679676533284 -28.712165502456 63.679676533284 1027.393877555120 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.081029 5.048336 5.048336 -10.177701 1 0 1 0 -1.180796 -2.613361 -2.613361 4.045926 1 0 0 1 0.164338 -0.157846 -0.157846 0.480031 2 2 0 0 -25.410195 -81.450211 -81.450211 137.490227 2 1 1 0 2.099015 -19.850958 -19.850958 41.800932 2 1 0 1 -0.086906 -7.717869 -7.717869 15.348832 2 0 2 0 -33.534645 -221.274356 -221.274356 409.014067 2 0 1 1 0.387329 16.680894 16.680894 -32.974459 2 0 0 2 -30.244837 -17.856724 -17.856724 5.468611 Line search: step= 1.00 grad=-1.1D-03 hess= 2.3D-03 energy= -392.707666 mode=bracket new step= 0.25 predicted energy= -392.708978 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 17 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.29433246 -0.97371706 0.07706455 2 O 8.0000 -0.92898935 -2.14715243 0.10665296 3 N 7.0000 -0.99873883 0.16675275 -0.16088715 4 C 6.0000 -0.10120251 1.24295204 -0.10911134 5 O 8.0000 -0.33870320 2.41813242 -0.23757449 6 N 7.0000 1.08261213 0.60330567 0.13852478 7 N 7.0000 0.96280402 -0.77667258 0.24206993 8 H 1.0000 -0.27423119 -2.83283023 0.27279366 9 H 1.0000 -1.99777445 0.26552808 -0.20296505 10 H 1.0000 1.98756176 1.03394945 0.14108097 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.7318309235 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -10.3414364047 4.1641964786 0.9622664233 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 1834.5 Time prior to 1st pass: 1834.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7068724199 -6.95D+02 6.75D-04 1.47D-02 1841.6 d= 0,ls=0.0,diis 2 -392.7088687007 -2.00D-03 1.10D-04 6.02D-04 1848.5 d= 0,ls=0.0,diis 3 -392.7089347683 -6.61D-05 4.09D-05 3.50D-04 1855.4 d= 0,ls=0.0,diis 4 -392.7089661621 -3.14D-05 1.49D-05 2.45D-05 1862.4 d= 0,ls=0.0,diis 5 -392.7089687825 -2.62D-06 4.94D-06 2.91D-06 1869.3 d= 0,ls=0.0,diis 6 -392.7089690742 -2.92D-07 1.91D-06 4.65D-07 1876.1 Total DFT energy = -392.708969074191 One electron energy = -1134.560678003799 Coulomb energy = 488.943386656372 Exchange-Corr. energy = -49.823508650217 Nuclear repulsion energy = 302.731830923453 Numeric. integr. density = 51.999987468824 Total iterative time = 41.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970452D+01 MO Center= -9.3D-01, -2.1D+00, 1.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553998 2 O s 31 0.464393 2 O s 39 0.025193 2 O s Vector 2 Occ=2.000000D+00 E=-1.960262D+01 MO Center= -3.4D-01, 2.4D+00, -2.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553996 5 O s 118 0.464457 5 O s 126 0.029904 5 O s Vector 3 Occ=2.000000D+00 E=-1.482359D+01 MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560328 6 N s 147 0.458884 6 N s 155 0.039406 6 N s Vector 4 Occ=2.000000D+00 E=-1.481987D+01 MO Center= -1.0D+00, 1.7D-01, -1.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560310 3 N s 60 0.458893 3 N s 68 0.037990 3 N s Vector 5 Occ=2.000000D+00 E=-1.479251D+01 MO Center= 9.6D-01, -7.8D-01, 2.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560345 7 N s 176 0.458862 7 N s 184 0.041021 7 N s 188 -0.029063 7 N s Vector 6 Occ=2.000000D+00 E=-1.069552D+01 MO Center= -2.9D-01, -9.7D-01, 7.7D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566484 1 C s 2 0.453218 1 C s 10 0.069496 1 C s 6 0.028151 1 C s Vector 7 Occ=2.000000D+00 E=-1.069112D+01 MO Center= -1.0D-01, 1.2D+00, -1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566500 4 C s 89 0.453287 4 C s 97 0.068709 4 C s 93 0.026727 4 C s Vector 8 Occ=2.000000D+00 E=-1.260241D+00 MO Center= -4.7D-01, -1.3D+00, 9.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.404169 2 O s 39 0.248733 2 O s 6 0.212216 1 C s 64 0.154244 3 N s 180 0.142384 7 N s 31 -0.137913 2 O s 151 0.128425 6 N s 10 0.097148 1 C s 93 0.092361 4 C s 2 -0.088461 1 C s Vector 9 Occ=2.000000D+00 E=-1.209541D+00 MO Center= -1.3D-01, 1.5D-01, -2.1D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.274164 2 O s 151 -0.228097 6 N s 122 -0.226922 5 O s 93 -0.210433 4 C s 39 0.199378 2 O s 126 -0.173210 5 O s 64 -0.164016 3 N s 180 -0.128630 7 N s 97 -0.094804 4 C s 31 -0.093684 2 O s Vector 10 Occ=2.000000D+00 E=-1.147734D+00 MO Center= -2.9D-02, 1.2D+00, -8.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.395119 5 O s 126 0.263745 5 O s 180 -0.198943 7 N s 151 -0.164635 6 N s 118 -0.136093 5 O s 35 0.126849 2 O s 93 0.113301 4 C s 95 0.113833 4 C py 91 0.096579 4 C py 6 -0.090621 1 C s Vector 11 Occ=2.000000D+00 E=-1.048245D+00 MO Center= -3.3D-01, 1.2D-01, -3.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.418069 3 N s 151 -0.236017 6 N s 68 0.183964 3 N s 180 -0.174964 7 N s 60 -0.143812 3 N s 155 -0.122702 6 N s 184 -0.096705 7 N s 59 -0.092647 3 N s 147 0.083026 6 N s 7 -0.075093 1 C px Vector 12 Occ=2.000000D+00 E=-9.398753D-01 MO Center= 5.3D-01, 2.9D-03, 1.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.302578 6 N s 180 -0.297230 7 N s 6 -0.217036 1 C s 122 -0.139397 5 O s 155 0.139613 6 N s 93 0.135127 4 C s 184 -0.119611 7 N s 35 0.112226 2 O s 147 -0.101603 6 N s 176 0.100267 7 N s Vector 13 Occ=2.000000D+00 E=-7.757387D-01 MO Center= -2.1D-01, -3.9D-01, 2.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.212479 4 C s 37 -0.179611 2 O py 66 0.155403 3 N py 6 -0.139140 1 C s 152 -0.138816 6 N px 7 0.130431 1 C px 33 -0.120995 2 O py 41 -0.118072 2 O py 225 -0.115826 10 H s 151 -0.114768 6 N s Vector 14 Occ=2.000000D+00 E=-7.556660D-01 MO Center= -2.9D-01, -1.5D-01, 6.2D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.236216 1 C s 180 -0.168275 7 N s 65 0.158052 3 N px 93 0.153493 4 C s 215 -0.145518 9 H s 37 0.139225 2 O py 64 -0.139620 3 N s 152 -0.130571 6 N px 68 -0.113960 3 N s 94 0.112447 4 C px Vector 15 Occ=2.000000D+00 E=-6.627598D-01 MO Center= -2.9D-01, -4.3D-01, 2.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.197992 1 C py 66 -0.157648 3 N py 93 -0.150999 4 C s 182 0.146244 7 N py 153 -0.142317 6 N py 37 -0.131259 2 O py 4 0.128482 1 C py 65 0.128633 3 N px 126 0.123261 5 O s 122 0.118714 5 O s Vector 16 Occ=2.000000D+00 E=-6.344178D-01 MO Center= -1.1D-01, -6.5D-01, 7.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.213742 2 O py 153 -0.163111 6 N py 66 0.144545 3 N py 33 0.143714 2 O py 41 0.142526 2 O py 205 -0.134081 8 H s 8 -0.122190 1 C py 93 0.113286 4 C s 94 -0.111609 4 C px 149 -0.106954 6 N py Vector 17 Occ=2.000000D+00 E=-6.032788D-01 MO Center= -1.9D-02, 2.6D-01, -1.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.191360 6 N px 65 0.175051 3 N px 225 0.140578 10 H s 215 -0.135937 9 H s 94 -0.131819 4 C px 148 0.128784 6 N px 9 -0.122026 1 C pz 96 -0.119902 4 C pz 61 0.116852 3 N px 67 -0.102018 3 N pz Vector 18 Occ=2.000000D+00 E=-5.895400D-01 MO Center= -7.5D-02, 4.6D-02, 1.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.145334 6 N px 9 0.143825 1 C pz 67 0.141137 3 N pz 94 -0.141785 4 C px 65 0.132912 3 N px 38 0.131886 2 O pz 154 0.122282 6 N pz 42 0.113164 2 O pz 71 0.112579 3 N pz 183 0.110725 7 N pz Vector 19 Occ=2.000000D+00 E=-5.336265D-01 MO Center= -5.0D-01, 7.7D-01, -1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.265145 5 O s 124 0.253427 5 O py 36 0.220538 2 O px 122 0.207125 5 O s 120 0.179508 5 O py 95 -0.175748 4 C py 40 0.171238 2 O px 128 0.161447 5 O py 32 0.150380 2 O px 93 -0.145888 4 C s Vector 20 Occ=2.000000D+00 E=-5.128411D-01 MO Center= -4.4D-01, -3.8D-01, 2.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.216567 2 O px 38 -0.189431 2 O pz 40 0.172511 2 O px 42 -0.169383 2 O pz 32 0.147239 2 O px 39 -0.138288 2 O s 34 -0.126183 2 O pz 124 -0.125569 5 O py 125 0.125390 5 O pz 96 0.121268 4 C pz Vector 21 Occ=2.000000D+00 E=-5.102568D-01 MO Center= -4.2D-01, -3.7D-01, -1.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.232231 2 O pz 42 0.201023 2 O pz 36 0.164919 2 O px 34 0.155527 2 O pz 39 -0.150546 2 O s 124 -0.140240 5 O py 96 -0.135484 4 C pz 40 0.125297 2 O px 32 0.112859 2 O px 126 -0.111498 5 O s Vector 22 Occ=2.000000D+00 E=-4.298790D-01 MO Center= 2.3D-01, 3.8D-01, 5.1D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 183 -0.225934 7 N pz 125 0.215146 5 O pz 187 -0.186332 7 N pz 129 0.182229 5 O pz 154 -0.182653 6 N pz 38 0.154127 2 O pz 158 -0.154568 6 N pz 179 -0.146652 7 N pz 121 0.144043 5 O pz 42 0.141949 2 O pz Vector 23 Occ=2.000000D+00 E=-4.263197D-01 MO Center= 7.6D-01, -2.8D-01, 1.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.253707 7 N px 180 0.248571 7 N s 185 0.214494 7 N px 184 0.210237 7 N s 177 0.177887 7 N px 182 -0.172469 7 N py 186 -0.151351 7 N py 6 -0.138663 1 C s 151 -0.127863 6 N s 123 0.125792 5 O px Vector 24 Occ=2.000000D+00 E=-3.947433D-01 MO Center= -5.2D-01, 9.2D-02, -7.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.323775 3 N pz 71 0.299162 3 N pz 63 0.208202 3 N pz 38 -0.172927 2 O pz 154 -0.173125 6 N pz 42 -0.162649 2 O pz 158 -0.159628 6 N pz 125 -0.132305 5 O pz 34 -0.115692 2 O pz 129 -0.115157 5 O pz Vector 25 Occ=2.000000D+00 E=-3.573318D-01 MO Center= -1.2D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.362314 5 O px 127 0.329460 5 O px 119 0.245930 5 O px 184 -0.145566 7 N s 159 -0.143747 6 N s 112 0.142492 4 C dxy 66 0.128114 3 N py 182 0.108505 7 N py 153 -0.094427 6 N py 152 0.090336 6 N px Vector 26 Occ=2.000000D+00 E=-2.909730D-01 MO Center= 3.1D-01, 2.9D-01, 5.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.245884 6 N pz 154 0.236964 6 N pz 183 -0.227662 7 N pz 187 -0.224252 7 N pz 125 -0.213925 5 O pz 129 -0.198488 5 O pz 9 -0.164014 1 C pz 13 -0.155604 1 C pz 150 0.154767 6 N pz 179 -0.150019 7 N pz Vector 27 Occ=0.000000D+00 E=-1.154064D-02 MO Center= -6.9D-01, -2.3D+00, 2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.850158 4 C s 207 -1.714142 8 H s 188 1.551825 7 N s 16 -1.482074 1 C py 14 -1.439311 1 C s 72 1.239276 3 N s 217 -0.970376 9 H s 103 -0.612435 4 C py 227 -0.451213 10 H s 73 -0.434062 3 N px Vector 28 Occ=0.000000D+00 E= 6.585825D-03 MO Center= 2.8D-01, -4.0D-01, 9.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.601727 8 H s 227 -1.478960 10 H s 217 -1.317526 9 H s 16 1.071610 1 C py 188 0.972531 7 N s 160 0.691275 6 N px 161 0.517000 6 N py 226 -0.516565 10 H s 73 -0.477610 3 N px 130 0.454241 5 O s Vector 29 Occ=0.000000D+00 E= 1.167283D-02 MO Center= 2.0D-01, 4.5D-01, -9.7D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.154560 9 H s 227 -2.154249 10 H s 188 1.945802 7 N s 14 -1.611847 1 C s 101 1.543168 4 C s 160 1.487629 6 N px 73 1.432330 3 N px 159 -1.436631 6 N s 16 -0.955311 1 C py 102 0.703258 4 C px Vector 30 Occ=0.000000D+00 E= 4.119197D-02 MO Center= -2.6D-01, -3.9D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.596868 1 C pz 73 1.135993 3 N px 104 0.971047 4 C pz 72 0.736077 3 N s 160 0.738822 6 N px 216 0.668096 9 H s 75 -0.639000 3 N pz 101 -0.612265 4 C s 10 -0.489854 1 C s 226 -0.432411 10 H s Vector 31 Occ=0.000000D+00 E= 5.155910D-02 MO Center= -1.3D-01, -1.2D-02, 2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.341869 1 C s 101 5.004200 4 C s 72 -3.373840 3 N s 188 -3.142646 7 N s 97 1.873125 4 C s 10 1.801482 1 C s 217 -1.628847 9 H s 227 -1.599867 10 H s 159 -1.510404 6 N s 130 -1.409405 5 O s Vector 32 Occ=0.000000D+00 E= 5.990232D-02 MO Center= -1.1D+00, 9.3D-01, -1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -3.735493 4 C py 101 3.598089 4 C s 16 -3.056361 1 C py 159 -2.602021 6 N s 72 -2.306490 3 N s 130 2.199612 5 O s 15 -2.169655 1 C px 43 -2.078994 2 O s 207 -1.974233 8 H s 10 1.457623 1 C s Vector 33 Occ=0.000000D+00 E= 6.220385D-02 MO Center= 3.4D-01, -4.3D-01, 1.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.991799 7 N s 15 -4.404074 1 C px 159 -2.873766 6 N s 72 -2.286173 3 N s 16 1.999856 1 C py 101 1.838241 4 C s 102 1.743514 4 C px 217 -1.640125 9 H s 130 -1.451915 5 O s 74 1.274842 3 N py Vector 34 Occ=0.000000D+00 E= 6.957989D-02 MO Center= 2.1D-01, -4.0D-01, 2.1D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.763562 4 C s 14 0.702895 1 C s 13 -0.672024 1 C pz 72 -0.596483 3 N s 191 0.548952 7 N pz 187 0.369469 7 N pz 217 -0.336102 9 H s 104 -0.330998 4 C pz 159 -0.330454 6 N s 9 -0.324988 1 C pz Vector 35 Occ=0.000000D+00 E= 8.326613D-02 MO Center= -3.4D-01, 3.7D-01, -7.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.997646 1 C pz 104 -1.624114 4 C pz 159 0.917802 6 N s 160 -0.899183 6 N px 191 -0.714881 7 N pz 73 -0.568860 3 N px 101 -0.541339 4 C s 100 0.490345 4 C pz 188 -0.476828 7 N s 226 0.473559 10 H s Vector 36 Occ=0.000000D+00 E= 9.080726D-02 MO Center= -2.9D-01, 9.2D-01, -1.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.941687 4 C pz 17 -1.098036 1 C pz 162 -0.799795 6 N pz 159 0.676661 6 N s 133 -0.673272 5 O pz 191 0.566025 7 N pz 14 0.557119 1 C s 101 -0.555731 4 C s 100 0.528989 4 C pz 75 -0.514762 3 N pz Vector 37 Occ=0.000000D+00 E= 9.645538D-02 MO Center= 1.0D-02, -7.8D-01, 7.9D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.130130 7 N s 72 6.730772 3 N s 14 5.257288 1 C s 159 4.499559 6 N s 16 -4.445043 1 C py 101 -3.850164 4 C s 207 -3.711944 8 H s 103 3.500651 4 C py 43 -3.058380 2 O s 102 2.954008 4 C px Vector 38 Occ=0.000000D+00 E= 1.089822D-01 MO Center= -1.5D-01, 9.3D-01, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.509867 6 N s 14 8.372990 1 C s 101 -7.649590 4 C s 102 -6.476859 4 C px 72 -3.527219 3 N s 217 -3.107439 9 H s 227 3.096969 10 H s 103 3.016143 4 C py 188 -2.647286 7 N s 15 -2.417332 1 C px Vector 39 Occ=0.000000D+00 E= 1.179129D-01 MO Center= 9.3D-02, -9.9D-01, 1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.354835 4 C s 14 -17.537006 1 C s 188 11.916915 7 N s 16 -10.719454 1 C py 159 -8.610862 6 N s 103 -7.834521 4 C py 207 -3.242859 8 H s 74 -2.794094 3 N py 190 2.728614 7 N py 43 -2.627633 2 O s Vector 40 Occ=0.000000D+00 E= 1.362873D-01 MO Center= 5.0D-02, 1.5D-01, 1.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.191991 1 C s 75 -1.407356 3 N pz 72 -1.385309 3 N s 97 1.370204 4 C s 16 1.350237 1 C py 10 1.254856 1 C s 73 -1.092565 3 N px 159 1.044950 6 N s 217 -0.974046 9 H s 162 0.945821 6 N pz Vector 41 Occ=0.000000D+00 E= 1.394493D-01 MO Center= -2.4D+00, 2.2D-01, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.532404 1 C s 159 9.448938 6 N s 101 -7.603825 4 C s 16 7.249692 1 C py 188 -5.953998 7 N s 73 -5.736598 3 N px 217 -4.789629 9 H s 72 -4.359763 3 N s 103 3.501418 4 C py 10 2.768342 1 C s Vector 42 Occ=0.000000D+00 E= 1.441416D-01 MO Center= 1.0D+00, 4.0D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -8.063424 7 N s 159 7.483360 6 N s 14 -6.356381 1 C s 161 -5.442483 6 N py 190 -4.141571 7 N py 101 3.742636 4 C s 160 -3.456922 6 N px 72 -2.729178 3 N s 227 2.353468 10 H s 74 -1.827619 3 N py Vector 43 Occ=0.000000D+00 E= 1.535088D-01 MO Center= 1.7D+00, 5.5D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.537701 7 N s 159 -6.176398 6 N s 160 -4.469068 6 N px 190 3.858679 7 N py 227 3.502373 10 H s 73 -3.362495 3 N px 101 -3.237839 4 C s 161 2.306874 6 N py 97 -1.913535 4 C s 216 -1.755407 9 H s Vector 44 Occ=0.000000D+00 E= 1.730563D-01 MO Center= -3.6D-01, -1.2D+00, 6.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.824456 4 C s 16 -12.214926 1 C py 14 -9.625188 1 C s 159 -6.561416 6 N s 10 5.292705 1 C s 103 -5.144756 4 C py 188 4.645933 7 N s 207 -4.048331 8 H s 190 3.648345 7 N py 160 -2.542860 6 N px Vector 45 Occ=0.000000D+00 E= 1.852826D-01 MO Center= 3.6D-01, -5.4D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.686216 4 C s 97 -3.255458 4 C s 15 -2.633714 1 C px 188 -2.616660 7 N s 189 2.350920 7 N px 103 -2.312413 4 C py 72 -2.140523 3 N s 160 -2.068569 6 N px 190 -2.051600 7 N py 43 -1.991469 2 O s Vector 46 Occ=0.000000D+00 E= 1.995493D-01 MO Center= -1.7D-01, 4.3D-01, 8.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.439015 4 C s 72 -5.080541 3 N s 16 -3.422294 1 C py 159 -3.325692 6 N s 97 3.264057 4 C s 14 -2.408660 1 C s 103 -2.341833 4 C py 75 -2.008722 3 N pz 104 1.781498 4 C pz 162 -1.652196 6 N pz Vector 47 Occ=0.000000D+00 E= 2.011983D-01 MO Center= 9.9D-02, -5.4D-02, -8.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.731427 4 C s 159 -7.005064 6 N s 16 -6.185542 1 C py 72 -5.791927 3 N s 14 -5.525081 1 C s 103 -4.351862 4 C py 97 4.073312 4 C s 188 2.235951 7 N s 190 1.608355 7 N py 162 1.566131 6 N pz Vector 48 Occ=0.000000D+00 E= 2.076899D-01 MO Center= 6.4D-01, -8.1D-01, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.780581 7 N pz 162 -2.122966 6 N pz 14 -1.735371 1 C s 101 1.676040 4 C s 16 -1.411234 1 C py 17 -0.996344 1 C pz 75 0.895934 3 N pz 46 -0.671817 2 O pz 159 0.599661 6 N s 189 -0.581181 7 N px Vector 49 Occ=0.000000D+00 E= 2.180204D-01 MO Center= 1.6D-01, -1.1D+00, 1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.489296 1 C s 72 -8.605617 3 N s 16 5.789023 1 C py 188 -4.197468 7 N s 10 3.898225 1 C s 97 3.714478 4 C s 101 -3.324608 4 C s 206 2.989555 8 H s 159 -2.596058 6 N s 43 -1.888251 2 O s Vector 50 Occ=0.000000D+00 E= 2.295919D-01 MO Center= -5.1D-01, 9.6D-02, -3.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.619116 1 C s 16 5.510010 1 C py 74 5.386862 3 N py 15 -3.816358 1 C px 102 3.522236 4 C px 101 -3.331464 4 C s 190 -2.989738 7 N py 160 2.829099 6 N px 159 -2.545857 6 N s 161 -2.249572 6 N py Vector 51 Occ=0.000000D+00 E= 2.423422D-01 MO Center= -1.8D-01, -4.5D-01, -7.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.955983 6 N s 101 -11.247863 4 C s 14 8.536922 1 C s 72 -8.033012 3 N s 16 7.095387 1 C py 190 -6.074035 7 N py 188 -4.593406 7 N s 74 4.042018 3 N py 15 -3.664936 1 C px 43 -3.526009 2 O s Vector 52 Occ=0.000000D+00 E= 2.480143D-01 MO Center= -1.3D-01, -9.1D-01, 1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.747865 1 C s 16 8.172630 1 C py 101 -7.973805 4 C s 161 6.157974 6 N py 10 5.834547 1 C s 72 -5.796588 3 N s 188 5.824196 7 N s 159 -4.124036 6 N s 73 -3.066607 3 N px 97 2.759151 4 C s Vector 53 Occ=0.000000D+00 E= 2.503130D-01 MO Center= -6.2D-01, -1.2D+00, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.700350 6 N s 101 -2.668192 4 C s 17 2.515156 1 C pz 14 2.084858 1 C s 188 -2.020630 7 N s 46 -1.992397 2 O pz 16 1.657442 1 C py 190 -1.583211 7 N py 191 -1.562277 7 N pz 72 -1.466815 3 N s Vector 54 Occ=0.000000D+00 E= 2.701313D-01 MO Center= -7.6D-02, 2.2D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.967173 1 C s 159 6.531331 6 N s 188 -6.248784 7 N s 73 -4.648344 3 N px 216 -4.176659 9 H s 74 3.741196 3 N py 10 3.703078 1 C s 226 -3.611451 10 H s 101 -2.856412 4 C s 97 2.287509 4 C s Vector 55 Occ=0.000000D+00 E= 2.822671D-01 MO Center= -1.8D-02, 2.5D-01, -8.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -11.032731 7 N s 14 10.274955 1 C s 101 -8.919821 4 C s 226 4.533592 10 H s 74 4.155555 3 N py 73 4.071915 3 N px 43 -4.045990 2 O s 160 -4.050341 6 N px 216 3.765991 9 H s 161 -3.693509 6 N py Vector 56 Occ=0.000000D+00 E= 2.927577D-01 MO Center= -2.5D-02, 1.9D-02, 7.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.122874 7 N s 72 -11.488290 3 N s 161 8.840773 6 N py 159 -8.112880 6 N s 216 6.527342 9 H s 73 5.989518 3 N px 101 -5.241309 4 C s 190 4.797486 7 N py 102 -4.653495 4 C px 14 4.576396 1 C s Vector 57 Occ=0.000000D+00 E= 3.042284D-01 MO Center= -6.0D-01, -4.4D-01, 2.8D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.436117 6 N s 188 -6.435981 7 N s 72 5.546245 3 N s 101 -4.182998 4 C s 160 -3.761145 6 N px 16 -2.829135 1 C py 45 -2.669935 2 O py 206 -2.386114 8 H s 130 -2.270367 5 O s 189 2.199191 7 N px Vector 58 Occ=0.000000D+00 E= 3.173349D-01 MO Center= 2.4D-01, 3.9D-01, -1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.651120 7 N s 159 -15.161624 6 N s 190 8.606416 7 N py 101 -6.392597 4 C s 14 5.003512 1 C s 160 -3.982892 6 N px 206 3.780106 8 H s 103 3.524243 4 C py 161 3.522735 6 N py 73 -3.297544 3 N px Vector 59 Occ=0.000000D+00 E= 3.204783D-01 MO Center= -3.4D-01, 1.7D+00, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.190940 7 N s 159 -4.319869 6 N s 104 -3.094676 4 C pz 133 2.517598 5 O pz 17 2.232309 1 C pz 190 1.869962 7 N py 46 -1.280082 2 O pz 191 -1.286156 7 N pz 162 1.157022 6 N pz 160 -1.133364 6 N px Vector 60 Occ=0.000000D+00 E= 3.292510D-01 MO Center= -1.6D-01, 2.4D-01, -5.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -12.788811 4 C s 14 12.541749 1 C s 72 10.864298 3 N s 73 8.223211 3 N px 188 -7.530226 7 N s 160 5.924425 6 N px 103 5.783410 4 C py 97 -4.476552 4 C s 206 4.272953 8 H s 226 -4.260041 10 H s Vector 61 Occ=0.000000D+00 E= 3.382019D-01 MO Center= -8.1D-02, 1.5D+00, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 23.058515 6 N s 188 -18.733138 7 N s 190 -6.793471 7 N py 161 -6.435702 6 N py 14 5.861158 1 C s 101 -5.753864 4 C s 102 -4.262183 4 C px 160 4.133520 6 N px 226 -3.528578 10 H s 103 3.386186 4 C py Vector 62 Occ=0.000000D+00 E= 3.448299D-01 MO Center= 2.2D-01, 1.5D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 33.588622 6 N s 188 -28.479885 7 N s 14 20.179291 1 C s 101 -20.056046 4 C s 103 9.906187 4 C py 16 8.912967 1 C py 190 -8.060376 7 N py 161 -7.752767 6 N py 160 -6.423404 6 N px 97 -5.852608 4 C s Vector 63 Occ=0.000000D+00 E= 3.636364D-01 MO Center= 1.1D-01, 4.3D-01, -8.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 27.023412 6 N s 188 -21.979501 7 N s 101 -19.691869 4 C s 14 17.525836 1 C s 16 14.667172 1 C py 72 -10.839050 3 N s 190 -10.162080 7 N py 161 -8.212966 6 N py 103 7.406493 4 C py 130 6.727590 5 O s Vector 64 Occ=0.000000D+00 E= 3.761619D-01 MO Center= -3.6D-01, -1.1D+00, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -13.911484 7 N s 43 12.756161 2 O s 101 -9.094752 4 C s 159 7.879111 6 N s 16 5.918907 1 C py 97 -5.716913 4 C s 160 -5.196826 6 N px 74 4.038467 3 N py 161 -3.509590 6 N py 14 3.481428 1 C s Vector 65 Occ=0.000000D+00 E= 3.837616D-01 MO Center= -9.3D-02, -4.6D-01, 8.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.205861 4 C s 16 -10.590768 1 C py 159 -10.454029 6 N s 188 9.702740 7 N s 14 -8.144688 1 C s 190 6.847602 7 N py 103 -6.065599 4 C py 160 -5.987822 6 N px 43 -5.832308 2 O s 10 5.100873 1 C s Vector 66 Occ=0.000000D+00 E= 4.028367D-01 MO Center= -6.1D-01, 1.2D+00, -2.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.981110 5 O s 188 -9.735974 7 N s 74 -6.510795 3 N py 161 -5.112626 6 N py 159 4.589439 6 N s 97 -4.380104 4 C s 132 -4.210211 5 O py 45 -2.955411 2 O py 190 -2.923045 7 N py 43 -2.808137 2 O s Vector 67 Occ=0.000000D+00 E= 4.727603D-01 MO Center= -5.2D-01, -5.7D-02, -1.8D-03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.732500 6 N s 101 7.138513 4 C s 216 5.847257 9 H s 16 -4.892405 1 C py 73 4.259904 3 N px 188 4.060213 7 N s 130 -3.840483 5 O s 14 -3.728545 1 C s 12 -3.234430 1 C py 226 3.241568 10 H s Vector 68 Occ=0.000000D+00 E= 5.039605D-01 MO Center= 4.3D-02, 4.9D-01, -3.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.707318 6 N s 188 -13.079800 7 N s 97 -12.153364 4 C s 101 -10.551664 4 C s 14 7.907699 1 C s 10 7.162762 1 C s 190 -5.569878 7 N py 130 4.894043 5 O s 226 -4.037589 10 H s 161 -3.959642 6 N py Vector 69 Occ=0.000000D+00 E= 5.216707D-01 MO Center= -2.1D-01, -6.0D-01, 5.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.278063 6 N s 10 5.322617 1 C s 97 -4.717041 4 C s 188 -3.786673 7 N s 206 -3.361339 8 H s 16 -3.041540 1 C py 101 2.631095 4 C s 130 2.372372 5 O s 14 -2.285520 1 C s 190 -2.205790 7 N py Vector 70 Occ=0.000000D+00 E= 5.490226D-01 MO Center= -8.9D-02, -4.2D-01, 3.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.546981 1 C s 188 -5.760959 7 N s 43 -3.256240 2 O s 160 2.529869 6 N px 6 -2.420445 1 C s 14 2.333408 1 C s 72 1.962237 3 N s 159 1.798993 6 N s 97 1.619595 4 C s 13 1.511252 1 C pz Vector 71 Occ=0.000000D+00 E= 5.592190D-01 MO Center= -9.7D-02, -4.2D-01, -2.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 18.291885 1 C s 97 13.282597 4 C s 72 -7.149881 3 N s 14 5.969581 1 C s 101 5.800556 4 C s 73 -4.803781 3 N px 6 -4.722758 1 C s 184 -4.181167 7 N s 11 3.640409 1 C px 43 -3.623981 2 O s Vector 72 Occ=0.000000D+00 E= 5.792642D-01 MO Center= -3.0D-01, -1.3D+00, 3.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -11.697897 3 N s 10 10.688495 1 C s 14 8.979894 1 C s 68 -5.693236 3 N s 16 5.581140 1 C py 206 5.435661 8 H s 74 4.620409 3 N py 12 4.288701 1 C py 97 3.707432 4 C s 216 3.580809 9 H s Vector 73 Occ=0.000000D+00 E= 6.008507D-01 MO Center= -2.3D-01, 8.9D-02, -3.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.007587 1 C s 72 -4.186306 3 N s 188 -4.115264 7 N s 14 4.060687 1 C s 97 -2.983186 4 C s 159 2.733833 6 N s 68 -2.623697 3 N s 101 -2.410427 4 C s 16 2.252762 1 C py 190 -1.829747 7 N py Vector 74 Occ=0.000000D+00 E= 6.081145D-01 MO Center= 5.3D-01, -8.7D-02, 1.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.732963 7 N s 72 8.156489 3 N s 68 6.427667 3 N s 14 -6.237868 1 C s 16 -5.274822 1 C py 99 5.263543 4 C py 130 -4.962489 5 O s 190 4.881933 7 N py 159 -4.790619 6 N s 101 4.448817 4 C s Vector 75 Occ=0.000000D+00 E= 6.258682D-01 MO Center= -1.8D-01, -6.3D-01, 1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.302164 1 C s 97 -2.537025 4 C s 188 -2.531534 7 N s 160 -1.868840 6 N px 159 1.799319 6 N s 226 1.450821 10 H s 13 1.329805 1 C pz 6 -1.219065 1 C s 98 -0.953031 4 C px 14 0.943931 1 C s Vector 76 Occ=0.000000D+00 E= 6.313301D-01 MO Center= -3.9D-02, -3.2D-01, 1.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.619480 4 C s 159 -9.808984 6 N s 188 8.832170 7 N s 10 -8.022167 1 C s 99 -6.014621 4 C py 43 5.774749 2 O s 155 -4.973948 6 N s 160 4.996833 6 N px 68 -4.731845 3 N s 72 -4.751606 3 N s Vector 77 Occ=0.000000D+00 E= 6.555756D-01 MO Center= -2.7D-01, 6.6D-01, -8.9D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.569445 6 N s 216 7.243609 9 H s 72 -5.981460 3 N s 73 5.716912 3 N px 226 -5.353955 10 H s 102 -5.084679 4 C px 101 -4.617027 4 C s 97 -4.133187 4 C s 161 3.978206 6 N py 10 -3.943714 1 C s Vector 78 Occ=0.000000D+00 E= 6.636706D-01 MO Center= 4.9D-02, -2.1D-01, 1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.280843 4 C s 11 -6.236819 1 C px 72 -5.692189 3 N s 184 5.123125 7 N s 188 3.368107 7 N s 43 -3.107526 2 O s 93 -2.962117 4 C s 39 -2.685666 2 O s 189 -2.541951 7 N px 74 2.391716 3 N py Vector 79 Occ=0.000000D+00 E= 6.944009D-01 MO Center= -1.2D-01, -3.5D-01, -8.1D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.456311 6 N s 72 -2.869299 3 N s 98 -2.024518 4 C px 102 -1.896828 4 C px 226 -1.533512 10 H s 161 1.360803 6 N py 216 1.294004 9 H s 74 -1.231245 3 N py 100 1.130296 4 C pz 162 -0.899895 6 N pz Vector 80 Occ=0.000000D+00 E= 7.210165D-01 MO Center= -5.9D-01, 5.1D-01, -2.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.823431 3 N s 155 -5.021983 6 N s 101 -4.840624 4 C s 12 -4.007275 1 C py 73 3.962748 3 N px 98 3.855878 4 C px 69 3.551995 3 N px 159 -3.487232 6 N s 10 -3.396790 1 C s 97 -3.367122 4 C s Vector 81 Occ=0.000000D+00 E= 7.247767D-01 MO Center= 1.2D-01, 3.9D-01, -1.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.153301 1 C py 73 -2.142050 3 N px 155 2.075646 6 N s 101 1.964371 4 C s 216 -1.947647 9 H s 72 -1.910813 3 N s 159 1.693977 6 N s 43 1.540572 2 O s 190 -1.447665 7 N py 160 1.439332 6 N px Vector 82 Occ=0.000000D+00 E= 7.327148D-01 MO Center= -4.4D-02, -3.0D-01, 2.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.739208 1 C s 101 -10.944356 4 C s 99 -7.786179 4 C py 130 6.058736 5 O s 16 4.709762 1 C py 72 -4.719544 3 N s 184 4.681607 7 N s 126 3.433934 5 O s 97 -2.975004 4 C s 103 2.848545 4 C py Vector 83 Occ=0.000000D+00 E= 7.349118D-01 MO Center= -1.9D-01, 1.0D+00, -2.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.182573 4 C s 130 -5.355368 5 O s 101 5.183304 4 C s 98 -5.151696 4 C px 10 4.889061 1 C s 160 -4.042736 6 N px 72 -3.533102 3 N s 226 3.273146 10 H s 43 -3.034306 2 O s 99 2.918896 4 C py Vector 84 Occ=0.000000D+00 E= 7.705757D-01 MO Center= 2.0D-01, 4.9D-01, 1.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.343444 6 N s 155 -5.101940 6 N s 101 -4.610885 4 C s 160 -2.917596 6 N px 188 2.704738 7 N s 68 -2.533690 3 N s 11 -2.233074 1 C px 72 -1.874065 3 N s 151 1.812989 6 N s 43 -1.708094 2 O s Vector 85 Occ=0.000000D+00 E= 7.753717D-01 MO Center= 4.1D-01, 2.2D-01, -1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.088491 6 N s 155 -5.511314 6 N s 101 -4.165843 4 C s 72 -3.386700 3 N s 68 -3.325379 3 N s 160 -2.833849 6 N px 73 -2.812657 3 N px 11 -2.466930 1 C px 98 -1.973764 4 C px 151 1.938910 6 N s Vector 86 Occ=0.000000D+00 E= 8.206456D-01 MO Center= 6.1D-01, 7.4D-02, 6.9D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.219520 4 C s 188 9.454803 7 N s 159 -7.744640 6 N s 10 6.465020 1 C s 43 -5.285560 2 O s 68 -5.251566 3 N s 161 4.507371 6 N py 226 -3.976793 10 H s 160 3.899366 6 N px 156 3.485531 6 N px Vector 87 Occ=0.000000D+00 E= 8.286235D-01 MO Center= -1.6D-01, 1.6D-01, 3.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.446597 3 N s 72 -8.323918 3 N s 184 -5.834328 7 N s 97 -5.798097 4 C s 160 -5.776231 6 N px 159 5.196710 6 N s 155 -4.423537 6 N s 226 4.338516 10 H s 73 -4.180888 3 N px 101 -3.497169 4 C s Vector 88 Occ=0.000000D+00 E= 8.354536D-01 MO Center= 1.5D-01, -6.3D-03, -2.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.560213 1 C s 72 -6.355103 3 N s 184 -5.534918 7 N s 73 -4.386335 3 N px 68 4.296941 3 N s 155 -3.879602 6 N s 97 3.575425 4 C s 188 2.910290 7 N s 216 -2.843683 9 H s 14 2.679430 1 C s Vector 89 Occ=0.000000D+00 E= 8.434225D-01 MO Center= 7.4D-01, -5.3D-01, 5.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.864565 7 N s 159 17.433555 6 N s 10 9.627465 1 C s 14 8.469305 1 C s 101 -7.290512 4 C s 68 -5.091738 3 N s 99 3.860773 4 C py 160 -3.672011 6 N px 130 -3.380789 5 O s 155 -2.907236 6 N s Vector 90 Occ=0.000000D+00 E= 8.563924D-01 MO Center= 6.1D-01, -1.0D-01, 2.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.002644 6 N s 188 -4.041776 7 N s 155 -2.556050 6 N s 160 -2.461792 6 N px 10 1.934706 1 C s 101 -1.770664 4 C s 12 1.668971 1 C py 43 1.544029 2 O s 72 -1.510075 3 N s 97 -1.464267 4 C s Vector 91 Occ=0.000000D+00 E= 8.600343D-01 MO Center= -5.7D-01, -6.8D-01, 3.0D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -13.385142 7 N s 159 12.468914 6 N s 101 -10.289190 4 C s 68 10.037464 3 N s 14 9.339496 1 C s 184 6.848499 7 N s 10 -5.645344 1 C s 16 4.807726 1 C py 12 -4.325708 1 C py 155 -4.148587 6 N s Vector 92 Occ=0.000000D+00 E= 8.686887D-01 MO Center= -2.1D-01, -9.3D-01, 4.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.353459 1 C px 97 1.353699 4 C s 160 1.213196 6 N px 226 -1.214850 10 H s 73 1.163667 3 N px 69 -1.087317 3 N px 26 -1.077202 1 C dxz 101 -0.971898 4 C s 184 -0.953305 7 N s 16 0.823475 1 C py Vector 93 Occ=0.000000D+00 E= 9.219108D-01 MO Center= 1.7D-01, -5.0D-01, 1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.573182 6 N s 159 -10.007823 6 N s 101 8.922672 4 C s 16 -7.525517 1 C py 43 -7.470237 2 O s 14 -7.188445 1 C s 188 5.813806 7 N s 97 -5.578164 4 C s 184 -5.190296 7 N s 72 4.711516 3 N s Vector 94 Occ=0.000000D+00 E= 9.471428D-01 MO Center= -9.7D-02, -1.6D-01, -1.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.299756 7 N s 10 -8.465547 1 C s 11 -5.940801 1 C px 68 5.888682 3 N s 155 -5.436952 6 N s 12 -4.372227 1 C py 43 -3.931883 2 O s 185 -3.831189 7 N px 98 3.368835 4 C px 180 -3.048128 7 N s Vector 95 Occ=0.000000D+00 E= 9.573055D-01 MO Center= 1.4D-02, -1.4D-01, 1.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.130687 7 N s 155 -5.172741 6 N s 188 -4.980953 7 N s 43 -3.897128 2 O s 11 -3.817113 1 C px 159 3.414215 6 N s 12 -3.191935 1 C py 130 3.200911 5 O s 10 -2.794152 1 C s 161 -2.437667 6 N py Vector 96 Occ=0.000000D+00 E= 9.703630D-01 MO Center= 6.8D-01, -1.8D-01, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.755451 6 N s 188 -17.787284 7 N s 155 -10.266482 6 N s 14 7.582566 1 C s 99 -7.292152 4 C py 10 7.193341 1 C s 101 -7.192072 4 C s 190 -6.789019 7 N py 130 6.225607 5 O s 68 -5.737562 3 N s Vector 97 Occ=0.000000D+00 E= 1.009217D+00 MO Center= -3.2D-01, -6.5D-01, 9.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.339993 7 N s 10 6.697974 1 C s 69 -5.359936 3 N px 97 4.762871 4 C s 99 -3.846180 4 C py 68 -3.693922 3 N s 11 3.381760 1 C px 39 -3.260087 2 O s 155 -3.059613 6 N s 159 -2.581887 6 N s Vector 98 Occ=0.000000D+00 E= 1.031613D+00 MO Center= -5.9D-02, 1.2D-01, 3.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.098368 3 N s 97 -2.037338 4 C s 10 -1.415999 1 C s 71 1.258429 3 N pz 28 -1.227062 1 C dyz 99 1.180479 4 C py 39 1.174579 2 O s 156 -1.161735 6 N px 159 1.108260 6 N s 188 -0.939227 7 N s Vector 99 Occ=0.000000D+00 E= 1.063160D+00 MO Center= 2.9D-02, 1.0D-01, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.512184 2 O s 101 -5.132324 4 C s 126 -4.478880 5 O s 39 -4.332259 2 O s 97 -4.280271 4 C s 99 4.229660 4 C py 16 3.385602 1 C py 93 3.044925 4 C s 14 2.941196 1 C s 155 2.903475 6 N s Vector 100 Occ=0.000000D+00 E= 1.071848D+00 MO Center= -1.1D-01, 4.6D-01, 1.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.816518 5 O s 43 5.503358 2 O s 99 -5.457368 4 C py 188 -3.428463 7 N s 126 3.079843 5 O s 128 -2.965489 5 O py 160 2.660826 6 N px 12 2.454300 1 C py 226 -2.337869 10 H s 16 2.193653 1 C py Vector 101 Occ=0.000000D+00 E= 1.090613D+00 MO Center= -4.3D-01, 5.7D-02, -4.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.955084 7 N s 188 4.887064 7 N s 97 4.697485 4 C s 159 -4.428040 6 N s 101 4.235024 4 C s 68 -4.202852 3 N s 99 -3.962546 4 C py 11 -3.767761 1 C px 156 3.254228 6 N px 14 -2.854091 1 C s Vector 102 Occ=0.000000D+00 E= 1.101331D+00 MO Center= -6.7D-01, -7.0D-01, -7.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.186021 7 N s 101 6.682710 4 C s 159 -6.348441 6 N s 184 5.976516 7 N s 14 -5.060922 1 C s 43 -4.999153 2 O s 16 -4.742787 1 C py 11 -4.248579 1 C px 156 3.287185 6 N px 68 -3.199707 3 N s Vector 103 Occ=0.000000D+00 E= 1.112864D+00 MO Center= -5.0D-01, -3.7D-01, -3.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.998820 7 N s 10 -7.073436 1 C s 101 -5.173376 4 C s 69 4.443759 3 N px 97 4.350403 4 C s 14 4.275125 1 C s 16 3.628702 1 C py 188 -2.856326 7 N s 103 2.752075 4 C py 185 -2.737183 7 N px Vector 104 Occ=0.000000D+00 E= 1.152246D+00 MO Center= -7.5D-01, -1.3D+00, 1.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.852979 2 O pz 71 1.463543 3 N pz 10 -1.401469 1 C s 68 1.243641 3 N s 17 1.232119 1 C pz 46 -1.175580 2 O pz 115 1.001033 4 C dyz 100 -0.845705 4 C pz 39 0.836453 2 O s 72 0.812928 3 N s Vector 105 Occ=0.000000D+00 E= 1.181362D+00 MO Center= -4.6D-01, 7.6D-01, -8.9D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.336851 2 O s 184 -6.565049 7 N s 11 4.590997 1 C px 126 4.045417 5 O s 130 -3.732361 5 O s 12 3.431348 1 C py 14 2.231221 1 C s 155 2.142463 6 N s 226 -2.040336 10 H s 72 2.021165 3 N s Vector 106 Occ=0.000000D+00 E= 1.199357D+00 MO Center= -3.5D-01, -9.5D-02, -8.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.869931 4 C s 68 -12.382925 3 N s 155 -8.290311 6 N s 184 7.345605 7 N s 11 -6.309837 1 C px 72 -5.355338 3 N s 99 -5.086212 4 C py 69 -4.698166 3 N px 156 4.297085 6 N px 12 3.237809 1 C py Vector 107 Occ=0.000000D+00 E= 1.216267D+00 MO Center= -2.4D-02, 6.8D-01, 1.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.805240 1 C s 184 -4.636708 7 N s 157 -2.708236 6 N py 99 2.327032 4 C py 97 -2.151166 4 C s 188 -2.160948 7 N s 155 2.150182 6 N s 6 -2.056264 1 C s 29 -1.793785 1 C dzz 68 1.631868 3 N s Vector 108 Occ=0.000000D+00 E= 1.224786D+00 MO Center= -2.3D-01, 1.4D+00, -1.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.449029 1 C s 68 -4.304752 3 N s 97 4.019970 4 C s 72 -2.054036 3 N s 12 1.949109 1 C py 14 1.856355 1 C s 157 -1.800732 6 N py 156 1.649664 6 N px 129 -1.603625 5 O pz 6 -1.462055 1 C s Vector 109 Occ=0.000000D+00 E= 1.246274D+00 MO Center= 5.8D-02, 1.3D+00, -7.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -4.252612 7 N s 10 4.091746 1 C s 14 3.282887 1 C s 68 -3.182622 3 N s 159 2.952568 6 N s 126 2.845331 5 O s 101 -2.783187 4 C s 39 -2.637486 2 O s 184 2.560197 7 N s 157 2.303704 6 N py Vector 110 Occ=0.000000D+00 E= 1.258837D+00 MO Center= -1.6D-02, 7.2D-01, -5.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.327665 1 C s 72 -2.874450 3 N s 97 2.838486 4 C s 101 2.384959 4 C s 157 -2.168573 6 N py 155 -2.083225 6 N s 127 -1.713704 5 O px 6 -1.528023 1 C s 126 -1.528613 5 O s 29 -1.439523 1 C dzz Vector 111 Occ=0.000000D+00 E= 1.301750D+00 MO Center= -6.8D-01, -1.8D-02, -1.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.872821 4 C s 159 -8.883551 6 N s 39 8.644609 2 O s 126 -7.989383 5 O s 188 7.623042 7 N s 10 -5.878615 1 C s 70 -5.733035 3 N py 12 5.597582 1 C py 11 5.272437 1 C px 184 -5.160712 7 N s Vector 112 Occ=0.000000D+00 E= 1.326334D+00 MO Center= -1.2D-01, -2.4D-01, -1.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 11.205945 1 C py 39 9.345056 2 O s 97 -9.330123 4 C s 10 8.238632 1 C s 68 -6.108491 3 N s 70 4.624137 3 N py 188 -4.395239 7 N s 126 -4.179297 5 O s 159 4.070836 6 N s 93 3.655022 4 C s Vector 113 Occ=0.000000D+00 E= 1.347004D+00 MO Center= 3.1D-01, 1.2D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.595722 1 C s 184 9.958116 7 N s 159 7.426942 6 N s 157 6.976546 6 N py 126 5.379018 5 O s 99 -5.233198 4 C py 188 -4.997531 7 N s 155 -4.890350 6 N s 97 -4.532294 4 C s 68 -4.250929 3 N s Vector 114 Occ=0.000000D+00 E= 1.370373D+00 MO Center= 3.0D-01, 1.5D-01, 8.0D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.999043 4 C s 184 -4.968703 7 N s 157 -4.138017 6 N py 159 -3.973060 6 N s 98 3.750258 4 C px 12 3.365873 1 C py 69 -2.500781 3 N px 70 2.209435 3 N py 186 -2.047963 7 N py 39 1.949771 2 O s Vector 115 Occ=0.000000D+00 E= 1.416426D+00 MO Center= -2.1D-01, -1.5D+00, 1.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.212331 1 C s 39 6.347421 2 O s 97 4.648204 4 C s 6 -4.528463 1 C s 11 3.956681 1 C px 27 -3.583750 1 C dyy 101 3.594161 4 C s 184 -3.601654 7 N s 24 -3.198380 1 C dxx 29 -2.930232 1 C dzz Vector 116 Occ=0.000000D+00 E= 1.424920D+00 MO Center= -5.5D-01, -1.5D-01, -9.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.938132 1 C s 99 5.411628 4 C py 68 4.635537 3 N s 126 -4.461777 5 O s 97 4.268469 4 C s 101 3.579955 4 C s 130 -3.395108 5 O s 43 -3.225810 2 O s 216 -3.161661 9 H s 159 -2.953981 6 N s Vector 117 Occ=0.000000D+00 E= 1.435736D+00 MO Center= -6.2D-02, 6.3D-01, -1.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 8.209025 4 C py 97 7.750243 4 C s 126 -7.143925 5 O s 10 6.781211 1 C s 155 5.628544 6 N s 130 -4.682423 5 O s 184 -4.384902 7 N s 69 4.360946 3 N px 226 -3.990920 10 H s 216 3.786454 9 H s Vector 118 Occ=0.000000D+00 E= 1.459363D+00 MO Center= -2.5D-01, 2.9D-01, 2.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.320110 1 C s 99 6.827630 4 C py 68 5.267562 3 N s 126 -5.196847 5 O s 130 -2.860610 5 O s 72 2.697347 3 N s 188 -2.660176 7 N s 6 -2.528189 1 C s 161 -2.214431 6 N py 226 2.179744 10 H s Vector 119 Occ=0.000000D+00 E= 1.509919D+00 MO Center= -3.4D-01, 1.4D-01, -5.1D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.764419 5 O s 155 -8.876063 6 N s 99 -8.726243 4 C py 184 8.131557 7 N s 159 -6.887736 6 N s 98 3.982648 4 C px 156 3.445192 6 N px 10 -3.150907 1 C s 11 -2.986428 1 C px 12 -2.921532 1 C py Vector 120 Occ=0.000000D+00 E= 1.527310D+00 MO Center= 9.0D-02, 1.5D-01, 6.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.535136 4 C s 93 -4.585916 4 C s 72 -4.519126 3 N s 101 4.308881 4 C s 156 -3.874188 6 N px 114 -3.760562 4 C dyy 111 -3.556788 4 C dxx 10 3.323444 1 C s 98 -3.261607 4 C px 116 -3.205618 4 C dzz Vector 121 Occ=0.000000D+00 E= 1.559105D+00 MO Center= -2.1D-01, 5.0D-01, 9.2D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.965935 6 N s 126 6.664451 5 O s 70 5.490062 3 N py 101 5.218825 4 C s 188 5.047887 7 N s 11 -4.441706 1 C px 93 -4.375822 4 C s 97 4.258861 4 C s 39 -4.079689 2 O s 111 -3.652667 4 C dxx Vector 122 Occ=0.000000D+00 E= 1.579263D+00 MO Center= -1.6D-01, -4.4D-01, -1.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.528293 4 C s 10 11.803026 1 C s 68 -11.847787 3 N s 72 -9.633138 3 N s 99 -8.959431 4 C py 69 -7.170176 3 N px 155 -5.858269 6 N s 14 5.671269 1 C s 156 5.289838 6 N px 126 4.093781 5 O s Vector 123 Occ=0.000000D+00 E= 1.582305D+00 MO Center= -2.4D-01, 3.0D-01, -5.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.790373 4 C s 159 -6.283155 6 N s 126 5.678922 5 O s 188 5.395945 7 N s 101 5.119709 4 C s 70 4.758284 3 N py 99 -4.455338 4 C py 93 -4.047769 4 C s 14 -3.882471 1 C s 155 -3.726686 6 N s Vector 124 Occ=0.000000D+00 E= 1.585960D+00 MO Center= 2.6D-01, -2.4D-01, 7.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.457811 4 C s 99 -2.141214 4 C py 10 -2.011749 1 C s 155 -1.900029 6 N s 126 1.667744 5 O s 200 -1.670167 7 N dxz 156 1.518123 6 N px 157 1.468203 6 N py 160 1.428609 6 N px 226 -1.395732 10 H s Vector 125 Occ=0.000000D+00 E= 1.607049D+00 MO Center= 1.0D-01, 3.8D-01, -5.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.683462 4 C s 99 -7.244270 4 C py 156 6.947455 6 N px 155 -6.887848 6 N s 126 5.453705 5 O s 160 4.884280 6 N px 10 -4.695793 1 C s 188 4.714014 7 N s 226 -4.582954 10 H s 225 -4.550054 10 H s Vector 126 Occ=0.000000D+00 E= 1.642925D+00 MO Center= 6.0D-02, 2.8D-03, 2.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.814381 3 N s 155 -6.048653 6 N s 184 -5.793980 7 N s 69 4.973643 3 N px 11 3.807133 1 C px 126 -3.653253 5 O s 156 3.572489 6 N px 215 3.194655 9 H s 188 -3.016506 7 N s 99 2.949506 4 C py Vector 127 Occ=0.000000D+00 E= 1.719364D+00 MO Center= 6.0D-01, 1.1D-01, 9.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.697438 3 N s 202 1.531976 7 N dyz 97 -1.519281 4 C s 173 1.473765 6 N dyz 99 1.435465 4 C py 126 -1.399804 5 O s 155 1.379992 6 N s 171 1.355443 6 N dxz 70 -1.348476 3 N py 184 -1.278718 7 N s Vector 128 Occ=0.000000D+00 E= 1.744504D+00 MO Center= -1.5D-01, 1.4D+00, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.916835 3 N s 12 -6.294739 1 C py 69 5.303218 3 N px 10 -4.081953 1 C s 39 -4.065757 2 O s 184 4.073838 7 N s 72 3.422191 3 N s 156 -3.295697 6 N px 155 3.090203 6 N s 215 2.775055 9 H s Vector 129 Occ=0.000000D+00 E= 1.827698D+00 MO Center= 1.7D-01, 2.7D-01, 2.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.403759 3 N s 97 -7.997352 4 C s 10 -5.109652 1 C s 159 4.453579 6 N s 70 -3.213824 3 N py 155 3.139053 6 N s 98 -3.045243 4 C px 184 3.009176 7 N s 188 -2.600320 7 N s 69 2.557678 3 N px Vector 130 Occ=0.000000D+00 E= 1.850140D+00 MO Center= -5.0D-01, -2.5D-01, -8.8D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 -1.221721 4 C dxz 55 1.188523 2 O dxz 142 1.071357 5 O dxz 184 0.973878 7 N s 26 -0.820387 1 C dxz 68 -0.820521 3 N s 155 -0.814231 6 N s 97 0.763369 4 C s 57 -0.731862 2 O dyz 71 -0.655047 3 N pz Vector 131 Occ=0.000000D+00 E= 1.882109D+00 MO Center= 1.9D-02, 3.7D-02, 2.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.428683 7 N s 10 -9.275324 1 C s 14 -5.891566 1 C s 68 5.727612 3 N s 101 5.130506 4 C s 11 -4.980257 1 C px 69 4.957124 3 N px 185 -4.017020 7 N px 12 -3.854124 1 C py 72 3.780745 3 N s Vector 132 Occ=0.000000D+00 E= 1.935099D+00 MO Center= 2.9D-01, -4.7D-01, 1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.955291 7 N s 155 -8.378818 6 N s 186 5.772945 7 N py 68 -5.141531 3 N s 157 5.120539 6 N py 97 5.004209 4 C s 99 -4.648013 4 C py 10 -4.058837 1 C s 180 -3.600910 7 N s 14 3.412915 1 C s Vector 133 Occ=0.000000D+00 E= 1.955707D+00 MO Center= -1.4D-01, 1.2D-01, 2.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.415330 3 N s 155 3.845379 6 N s 184 3.599869 7 N s 12 -2.908527 1 C py 87 -2.839935 3 N dzz 72 -2.651556 3 N s 215 -2.273694 9 H s 97 -2.261156 4 C s 64 -2.231632 3 N s 27 -2.039251 1 C dyy Vector 134 Occ=0.000000D+00 E= 2.010861D+00 MO Center= 2.3D-01, -2.4D-02, 4.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -11.488136 7 N s 155 11.284287 6 N s 11 5.628950 1 C px 185 4.690630 7 N px 68 3.503668 3 N s 98 -3.165885 4 C px 156 -2.965466 6 N px 10 2.358345 1 C s 97 -2.277587 4 C s 24 2.218606 1 C dxx Vector 135 Occ=0.000000D+00 E= 2.021031D+00 MO Center= -1.4D-01, -1.0D-01, 9.1D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.167535 6 N s 159 -3.990657 6 N s 68 -2.992051 3 N s 188 2.572799 7 N s 184 -1.885225 7 N s 101 1.622240 4 C s 72 1.604063 3 N s 113 -1.530810 4 C dxz 186 -1.438528 7 N py 26 1.407171 1 C dxz Vector 136 Occ=0.000000D+00 E= 2.028665D+00 MO Center= 4.9D-01, 1.8D-01, 8.1D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.626860 6 N s 159 -13.325368 6 N s 188 7.994558 7 N s 68 -6.184143 3 N s 101 5.747292 4 C s 72 4.288420 3 N s 14 -4.073125 1 C s 225 -3.970639 10 H s 161 3.716524 6 N py 184 -3.262044 7 N s Vector 137 Occ=0.000000D+00 E= 2.047995D+00 MO Center= -5.6D-01, -1.1D+00, 3.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.220358 1 C dyz 155 1.796344 6 N s 57 1.714930 2 O dyz 26 1.510532 1 C dxz 84 -1.313751 3 N dxz 73 1.081535 3 N px 159 -1.075993 6 N s 160 1.066995 6 N px 115 -1.048887 4 C dyz 42 0.925684 2 O pz Vector 138 Occ=0.000000D+00 E= 2.110015D+00 MO Center= 1.7D-01, -3.8D-01, 6.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.921000 3 N s 10 -4.918968 1 C s 99 3.635773 4 C py 157 -3.259945 6 N py 186 -2.881735 7 N py 184 2.784060 7 N s 201 -2.652865 7 N dyy 185 -2.605704 7 N px 159 -2.481043 6 N s 188 2.258330 7 N s Vector 139 Occ=0.000000D+00 E= 2.148277D+00 MO Center= -4.8D-02, -2.7D-02, 3.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.593430 9 H s 159 5.653553 6 N s 39 -5.602609 2 O s 72 5.544062 3 N s 188 -5.509479 7 N s 225 4.503166 10 H s 114 4.338003 4 C dyy 82 -3.704305 3 N dxx 126 -3.615412 5 O s 184 3.486403 7 N s Vector 140 Occ=0.000000D+00 E= 2.174685D+00 MO Center= -1.9D-01, -4.5D-01, 8.3D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.830961 7 N s 39 5.459857 2 O s 114 4.558844 4 C dyy 205 -4.359581 8 H s 225 3.580948 10 H s 40 3.144635 2 O px 68 3.150991 3 N s 27 -2.913490 1 C dyy 155 -2.809784 6 N s 126 -2.785874 5 O s Vector 141 Occ=0.000000D+00 E= 2.208279D+00 MO Center= 2.1D-01, -7.4D-01, 1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.687133 7 N s 188 -8.163900 7 N s 155 -6.441000 6 N s 159 4.248274 6 N s 25 4.001087 1 C dxy 68 -4.016772 3 N s 180 -3.639709 7 N s 14 3.495020 1 C s 203 -3.006669 7 N dzz 198 -2.889374 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.229605D+00 MO Center= -1.5D-01, 1.4D+00, -4.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 3.062910 4 C dyz 144 1.995341 5 O dyz 155 1.841561 6 N s 225 -1.445665 10 H s 12 1.388840 1 C py 129 -1.254809 5 O pz 159 -1.150223 6 N s 43 1.033982 2 O s 114 -0.974501 4 C dyy 184 -0.906455 7 N s Vector 143 Occ=0.000000D+00 E= 2.242868D+00 MO Center= 3.2D-01, -1.2D-01, 8.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.442518 7 N s 184 -5.182966 7 N s 215 3.183029 9 H s 14 -3.039182 1 C s 130 -2.582412 5 O s 12 -2.440874 1 C py 43 -2.450859 2 O s 225 2.310157 10 H s 159 -2.253829 6 N s 99 2.153482 4 C py Vector 144 Occ=0.000000D+00 E= 2.376121D+00 MO Center= 7.3D-02, 3.9D-01, -1.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.580513 6 N s 225 -4.914036 10 H s 215 4.696226 9 H s 72 -4.273432 3 N s 188 -4.062256 7 N s 82 -3.765335 3 N dxx 112 3.655943 4 C dxy 155 -3.654306 6 N s 169 3.667301 6 N dxx 151 3.156098 6 N s Vector 145 Occ=0.000000D+00 E= 2.393946D+00 MO Center= -3.6D-01, -9.1D-01, 5.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.992757 6 N s 205 5.610241 8 H s 155 -5.471744 6 N s 39 -5.344319 2 O s 188 -4.560631 7 N s 68 -3.045079 3 N s 10 2.806326 1 C s 70 2.818229 3 N py 215 -2.647664 9 H s 69 -2.358698 3 N px Vector 146 Occ=0.000000D+00 E= 2.539266D+00 MO Center= -2.4D-01, -1.0D+00, 1.0D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.560530 2 O s 12 4.088827 1 C py 225 -3.743969 10 H s 41 3.442214 2 O py 11 2.623255 1 C px 156 2.598085 6 N px 27 -2.516979 1 C dyy 6 -2.414800 1 C s 157 2.417862 6 N py 40 2.357370 2 O px Vector 147 Occ=0.000000D+00 E= 2.596739D+00 MO Center= -4.3D-01, -1.2D+00, 7.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.187060 2 O s 25 -4.103423 1 C dxy 12 3.058724 1 C py 184 2.208824 7 N s 205 -2.198810 8 H s 14 2.160064 1 C s 41 2.045544 2 O py 24 -2.023889 1 C dxx 68 -1.845889 3 N s 6 -1.712007 1 C s Vector 148 Occ=0.000000D+00 E= 2.667128D+00 MO Center= 4.2D-02, 1.3D+00, -7.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.130540 4 C dxy 159 -3.687971 6 N s 188 2.965687 7 N s 25 2.942967 1 C dxy 126 2.584438 5 O s 14 -2.288622 1 C s 155 2.274785 6 N s 101 2.236086 4 C s 39 -1.985044 2 O s 172 -1.864620 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.713960D+00 MO Center= -2.6D-01, 1.9D+00, -1.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.070874 5 O s 99 -7.486462 4 C py 128 -6.246752 5 O py 39 -5.987880 2 O s 184 5.019251 7 N s 93 -4.639003 4 C s 12 -4.513978 1 C py 155 -4.487189 6 N s 114 -4.145389 4 C dyy 97 -3.379143 4 C s Vector 150 Occ=0.000000D+00 E= 2.806990D+00 MO Center= -6.3D-01, -1.9D+00, 1.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.586103 4 C s 68 -4.539169 3 N s 14 -4.438726 1 C s 16 -4.249629 1 C py 39 3.492261 2 O s 43 -3.504623 2 O s 188 2.945053 7 N s 10 2.770967 1 C s 72 2.541504 3 N s 159 -2.432467 6 N s Vector 151 Occ=0.000000D+00 E= 2.889714D+00 MO Center= -2.6D-01, -6.8D-01, 5.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.732105 1 C pz 5 -1.217016 1 C pz 73 -0.951808 3 N px 160 -0.875242 6 N px 69 -0.787103 3 N px 10 0.771190 1 C s 216 -0.752248 9 H s 226 0.711644 10 H s 215 -0.705009 9 H s 13 -0.690839 1 C pz Vector 152 Occ=0.000000D+00 E= 2.914316D+00 MO Center= -1.7D-01, 8.7D-01, -7.7D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.755590 4 C pz 92 -1.197143 4 C pz 100 -0.849422 4 C pz 9 -0.666090 1 C pz 39 0.654965 2 O s 73 -0.652159 3 N px 160 -0.635169 6 N px 144 0.617158 5 O dyz 216 -0.513344 9 H s 226 0.452493 10 H s Vector 153 Occ=0.000000D+00 E= 3.066912D+00 MO Center= -9.3D-02, 5.0D-01, -3.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.559521 3 N px 184 4.556022 7 N s 215 4.519153 9 H s 225 -4.386454 10 H s 159 -4.000983 6 N s 156 3.758910 6 N px 188 2.581558 7 N s 72 2.369733 3 N s 11 -2.245600 1 C px 101 2.243444 4 C s Vector 154 Occ=0.000000D+00 E= 3.196616D+00 MO Center= -5.6D-01, 6.2D-01, -9.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.466849 5 O s 39 5.103669 2 O s 43 -3.231836 2 O s 143 -2.193510 5 O dyy 99 -2.149543 4 C py 140 -2.067698 5 O dxx 145 -2.046146 5 O dzz 130 -1.896917 5 O s 184 -1.801799 7 N s 155 -1.725451 6 N s Vector 155 Occ=0.000000D+00 E= 3.226002D+00 MO Center= -4.5D-01, -1.4D-01, -2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.450251 5 O s 39 -5.706621 2 O s 12 -3.053010 1 C py 159 2.607842 6 N s 69 2.562780 3 N px 114 -2.541924 4 C dyy 72 2.521059 3 N s 156 -2.052682 6 N px 188 -1.973248 7 N s 93 -1.933807 4 C s Vector 156 Occ=0.000000D+00 E= 3.245944D+00 MO Center= -2.8D-01, 1.6D-01, -1.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.093448 5 O s 39 -4.165617 2 O s 99 -3.424013 4 C py 184 3.264379 7 N s 155 -2.788808 6 N s 72 -2.204262 3 N s 68 -2.029493 3 N s 69 -1.977421 3 N px 14 1.849276 1 C s 157 1.791539 6 N py Vector 157 Occ=0.000000D+00 E= 3.271615D+00 MO Center= -1.0D-01, -1.3D-02, 1.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.301302 5 O s 184 5.265420 7 N s 39 -4.399299 2 O s 99 -4.282800 4 C py 155 -3.739855 6 N s 68 -2.786816 3 N s 156 2.682054 6 N px 72 -2.574069 3 N s 157 2.486351 6 N py 225 -2.445645 10 H s Vector 158 Occ=0.000000D+00 E= 3.290941D+00 MO Center= -2.5D-01, 1.4D-01, -2.9D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 2.245688 3 N px 39 2.228550 2 O s 215 1.773742 9 H s 72 1.620246 3 N s 99 1.527468 4 C py 184 -1.357411 7 N s 155 1.337488 6 N s 126 -1.281881 5 O s 22 -1.238257 1 C dyz 114 -1.133328 4 C dyy Vector 159 Occ=0.000000D+00 E= 3.335961D+00 MO Center= -2.0D-01, 3.9D-01, -3.1D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.034038 7 N s 39 -1.748790 2 O s 11 -1.472131 1 C px 155 -1.410631 6 N s 107 1.326157 4 C dxz 10 -1.260808 1 C s 113 -1.138081 4 C dxz 99 -1.009844 4 C py 157 1.000221 6 N py 126 0.877076 5 O s Vector 160 Occ=0.000000D+00 E= 3.400838D+00 MO Center= -2.7D-01, 4.7D-01, -6.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.346819 4 C s 68 -3.823791 3 N s 155 -3.015933 6 N s 99 -2.984219 4 C py 184 2.756416 7 N s 10 -2.250883 1 C s 11 -1.903700 1 C px 159 -1.589296 6 N s 95 1.432688 4 C py 130 1.436722 5 O s Vector 161 Occ=0.000000D+00 E= 3.443518D+00 MO Center= -1.7D-01, 5.3D-01, -4.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.542123 4 C dyz 115 -1.394810 4 C dyz 28 -0.985464 1 C dyz 22 0.964903 1 C dyz 68 -0.834201 3 N s 26 -0.712957 1 C dxz 99 -0.709873 4 C py 106 -0.535130 4 C dxy 20 0.529985 1 C dxz 97 0.514638 4 C s Vector 162 Occ=0.000000D+00 E= 3.445841D+00 MO Center= -1.2D-01, -1.2D-01, 2.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.733719 7 N s 10 -4.254529 1 C s 126 3.635257 5 O s 155 -3.190565 6 N s 11 -2.062768 1 C px 99 -2.066869 4 C py 39 -1.970295 2 O s 159 1.914311 6 N s 101 -1.674235 4 C s 12 -1.581838 1 C py Vector 163 Occ=0.000000D+00 E= 3.464294D+00 MO Center= -2.6D-01, 2.5D-01, -3.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.696921 6 N s 97 -3.289095 4 C s 156 -2.501022 6 N px 10 -2.008939 1 C s 112 1.736606 4 C dxy 98 -1.719463 4 C px 225 1.657293 10 H s 39 -1.622698 2 O s 25 1.502042 1 C dxy 99 1.432187 4 C py Vector 164 Occ=0.000000D+00 E= 3.530548D+00 MO Center= -2.3D-01, 4.4D-01, -4.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.890923 3 N s 97 -2.786443 4 C s 112 -2.554345 4 C dxy 69 2.351148 3 N px 99 2.141482 4 C py 94 2.057724 4 C px 98 2.061712 4 C px 70 1.821786 3 N py 27 -1.653605 1 C dyy 39 1.543756 2 O s Vector 165 Occ=0.000000D+00 E= 3.569129D+00 MO Center= 1.1D-02, 1.8D-01, 1.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.789199 3 N s 155 3.783489 6 N s 69 3.120645 3 N px 10 -3.033836 1 C s 215 2.783363 9 H s 126 -2.635054 5 O s 68 2.528999 3 N s 99 2.213121 4 C py 112 -2.053823 4 C dxy 184 -1.985642 7 N s Vector 166 Occ=0.000000D+00 E= 3.616024D+00 MO Center= -1.5D-01, -3.1D-01, 3.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.343759 1 C s 97 -3.253534 4 C s 70 2.853513 3 N py 99 2.109896 4 C py 215 1.913206 9 H s 7 -1.604127 1 C px 12 1.602430 1 C py 184 1.481845 7 N s 69 1.364773 3 N px 25 -1.322519 1 C dxy Vector 167 Occ=0.000000D+00 E= 3.665348D+00 MO Center= -1.1D-01, -4.4D-01, 6.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -6.028006 7 N s 39 5.871376 2 O s 159 4.851523 6 N s 10 4.388783 1 C s 188 -4.281514 7 N s 126 -4.206418 5 O s 155 4.010376 6 N s 12 3.627455 1 C py 25 -3.630361 1 C dxy 185 2.753135 7 N px Vector 168 Occ=0.000000D+00 E= 3.675829D+00 MO Center= 3.3D-01, 3.4D-01, 3.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.761138 1 C s 184 -1.507045 7 N s 188 -1.388951 7 N s 159 1.012947 6 N s 155 0.945802 6 N s 216 -0.831978 9 H s 6 -0.810623 1 C s 99 0.740544 4 C py 39 0.720787 2 O s 12 0.706118 1 C py Vector 169 Occ=0.000000D+00 E= 3.694676D+00 MO Center= -3.4D-01, 5.6D-02, -3.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -2.953283 2 O s 10 2.911868 1 C s 126 -2.441785 5 O s 8 -1.903459 1 C py 95 1.770268 4 C py 215 -1.668912 9 H s 68 1.615058 3 N s 25 1.539401 1 C dxy 85 1.306050 3 N dyy 24 -1.203712 1 C dxx Vector 170 Occ=0.000000D+00 E= 3.756893D+00 MO Center= -3.0D-01, -2.6D+00, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.204314 8 H pz 213 -0.704008 8 H pz 26 0.592998 1 C dxz 69 -0.423205 3 N px 184 -0.352601 7 N s 215 -0.338230 9 H s 17 -0.324401 1 C pz 28 -0.325866 1 C dyz 46 0.323110 2 O pz 191 0.311459 7 N pz Vector 171 Occ=0.000000D+00 E= 3.790247D+00 MO Center= -5.8D-02, 3.1D-01, -7.2D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -2.499052 6 N s 97 2.447967 4 C s 99 -1.873032 4 C py 126 1.762773 5 O s 156 1.660720 6 N px 159 -1.550125 6 N s 68 -1.401723 3 N s 184 1.285376 7 N s 10 1.216832 1 C s 25 1.193028 1 C dxy Vector 172 Occ=0.000000D+00 E= 3.837848D+00 MO Center= -4.1D-01, 5.9D-02, -3.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.282172 3 N s 99 4.175271 4 C py 97 -3.926089 4 C s 69 3.732488 3 N px 126 -3.726253 5 O s 155 3.546903 6 N s 10 -3.238504 1 C s 72 3.186278 3 N s 12 -2.115849 1 C py 156 -2.098280 6 N px Vector 173 Occ=0.000000D+00 E= 3.926910D+00 MO Center= 3.1D-01, 3.7D-01, 2.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.609868 7 N s 97 2.928963 4 C s 39 -2.886308 2 O s 12 -2.306650 1 C py 10 -2.248377 1 C s 188 2.098135 7 N s 111 -1.822815 4 C dxx 93 -1.678339 4 C s 112 -1.663801 4 C dxy 226 -1.626976 10 H s Vector 174 Occ=0.000000D+00 E= 3.964587D+00 MO Center= 1.0D+00, -1.6D-01, 1.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.280841 4 C s 99 -1.745026 4 C py 155 -1.611650 6 N s 68 -1.295074 3 N s 126 1.267228 5 O s 156 1.242818 6 N px 69 -1.172475 3 N px 72 -1.120751 3 N s 183 -1.121125 7 N pz 157 1.036715 6 N py Vector 175 Occ=0.000000D+00 E= 4.035306D+00 MO Center= -3.7D-01, -1.7D+00, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.407404 3 N s 184 -3.063840 7 N s 155 2.685380 6 N s 99 2.071586 4 C py 11 2.016935 1 C px 70 -1.939523 3 N py 12 -1.903297 1 C py 188 -1.799977 7 N s 69 1.606718 3 N px 159 1.401622 6 N s Vector 176 Occ=0.000000D+00 E= 4.050488D+00 MO Center= -3.1D-01, 1.1D-01, -9.6D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.827805 1 C dxy 68 1.706054 3 N s 39 -1.618322 2 O s 216 1.507596 9 H s 73 1.407268 3 N px 69 1.260455 3 N px 12 -1.146752 1 C py 226 -1.083547 10 H s 71 0.974914 3 N pz 97 -0.908384 4 C s Vector 177 Occ=0.000000D+00 E= 4.077707D+00 MO Center= -4.4D-01, -1.1D-01, -2.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.320647 1 C s 25 2.303352 1 C dxy 68 -2.257960 3 N s 97 1.897334 4 C s 155 -1.551165 6 N s 72 -1.476868 3 N s 99 -1.458041 4 C py 69 -1.341531 3 N px 39 -1.304572 2 O s 157 1.247229 6 N py Vector 178 Occ=0.000000D+00 E= 4.099156D+00 MO Center= 8.1D-01, 1.7D-01, 1.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.691200 3 N s 155 1.600323 6 N s 156 -1.421771 6 N px 99 1.370949 4 C py 12 -1.358502 1 C py 98 -1.344113 4 C px 158 -1.264457 6 N pz 126 -1.245966 5 O s 39 -1.209465 2 O s 97 -1.094674 4 C s Vector 179 Occ=0.000000D+00 E= 4.127912D+00 MO Center= 2.1D-01, 1.0D-01, 3.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.369198 7 N s 157 2.619673 6 N py 39 -2.114347 2 O s 12 -1.962958 1 C py 98 -1.779110 4 C px 70 -1.384992 3 N py 186 1.353623 7 N py 188 1.264944 7 N s 82 -1.239181 3 N dxx 25 1.222376 1 C dxy Vector 180 Occ=0.000000D+00 E= 4.174310D+00 MO Center= -4.6D-01, -8.8D-01, 5.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.006722 3 N s 99 3.956274 4 C py 155 3.468257 6 N s 184 -3.399780 7 N s 159 3.202788 6 N s 126 -3.185415 5 O s 97 -3.052380 4 C s 188 -2.538401 7 N s 72 2.203049 3 N s 11 1.792561 1 C px Vector 181 Occ=0.000000D+00 E= 4.220488D+00 MO Center= 4.2D-01, 1.5D-01, 7.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.681690 6 N s 68 3.135839 3 N s 93 -2.067308 4 C s 184 2.047775 7 N s 114 -1.984650 4 C dyy 111 -1.929202 4 C dxx 101 1.898861 4 C s 159 -1.847114 6 N s 156 -1.785701 6 N px 69 1.741302 3 N px Vector 182 Occ=0.000000D+00 E= 4.311911D+00 MO Center= 1.8D-01, -2.8D-01, 8.6D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.649757 3 N s 97 -4.206957 4 C s 69 3.057988 3 N px 155 2.628896 6 N s 11 2.205999 1 C px 70 -2.206742 3 N py 10 -2.088672 1 C s 39 2.095676 2 O s 156 -2.073627 6 N px 99 2.029702 4 C py Vector 183 Occ=0.000000D+00 E= 4.321247D+00 MO Center= -5.6D-01, -2.1D-02, -4.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.999112 4 C s 68 -3.411696 3 N s 114 3.037473 4 C dyy 156 2.827273 6 N px 69 -2.505288 3 N px 99 -2.411174 4 C py 155 -2.376347 6 N s 184 -2.246329 7 N s 11 2.152802 1 C px 39 1.938306 2 O s Vector 184 Occ=0.000000D+00 E= 4.869141D+00 MO Center= 1.4D-01, -6.5D-02, 4.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.276437 3 N dyz 184 -1.157743 7 N s 167 0.910663 6 N dyz 86 -0.885844 3 N dyz 196 0.818427 7 N dyz 173 -0.788318 6 N dyz 11 0.735220 1 C px 194 0.722859 7 N dxz 202 -0.681875 7 N dyz 185 0.614425 7 N px Vector 185 Occ=0.000000D+00 E= 4.907196D+00 MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.164958 6 N dxz 167 -1.021604 6 N dyz 194 0.997741 7 N dxz 184 -0.884791 7 N s 171 -0.879632 6 N dxz 155 -0.859709 6 N s 200 -0.727196 7 N dxz 173 0.698729 6 N dyz 69 -0.676593 3 N px 73 -0.620139 3 N px Vector 186 Occ=0.000000D+00 E= 4.914472D+00 MO Center= 6.3D-01, -5.6D-01, 1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.568724 7 N s 6 -3.098092 1 C s 24 -2.505749 1 C dxx 27 -1.983088 1 C dyy 185 -1.922259 7 N px 68 -1.880501 3 N s 181 -1.854855 7 N px 7 -1.641454 1 C px 198 1.647756 7 N dxx 10 1.578400 1 C s Vector 187 Occ=0.000000D+00 E= 4.950563D+00 MO Center= 5.9D-01, -6.0D-01, 1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.529759 7 N dyz 10 -1.204442 1 C s 202 -1.192445 7 N dyz 194 -0.767651 7 N dxz 86 0.673994 3 N dyz 80 -0.652746 3 N dyz 6 0.609570 1 C s 155 -0.602437 6 N s 93 -0.546086 4 C s 184 0.522273 7 N s Vector 188 Occ=0.000000D+00 E= 4.971044D+00 MO Center= 2.0D-01, 7.7D-02, 4.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.065741 4 C s 10 -2.741430 1 C s 155 -2.508017 6 N s 184 2.137373 7 N s 93 -1.463062 4 C s 66 1.284220 3 N py 95 1.176535 4 C py 6 1.142911 1 C s 83 1.145233 3 N dxy 157 1.125973 6 N py Vector 189 Occ=0.000000D+00 E= 5.005495D+00 MO Center= 1.3D-01, 3.0D-01, 2.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.620906 1 C s 97 -1.383258 4 C s 167 1.110434 6 N dyz 80 -0.995873 3 N dyz 173 -0.926528 6 N dyz 155 0.836251 6 N s 86 0.818616 3 N dyz 184 -0.743411 7 N s 84 0.723287 3 N dxz 225 -0.724424 10 H s Vector 190 Occ=0.000000D+00 E= 5.036032D+00 MO Center= -7.2D-01, -9.4D-02, -8.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.511714 3 N s 78 -1.508419 3 N dxz 84 1.411492 3 N dxz 184 1.382957 7 N s 10 -1.235139 1 C s 69 1.179880 3 N px 80 0.731884 3 N dyz 215 0.682375 9 H s 86 -0.650571 3 N dyz 70 -0.601818 3 N py Vector 191 Occ=0.000000D+00 E= 5.071825D+00 MO Center= 5.7D-01, 3.0D-02, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.660275 3 N s 10 -1.467255 1 C s 165 -1.355987 6 N dxz 171 1.260070 6 N dxz 184 1.185383 7 N s 200 -0.969708 7 N dxz 194 0.950705 7 N dxz 97 -0.899544 4 C s 155 0.695829 6 N s 26 -0.646811 1 C dxz Vector 192 Occ=0.000000D+00 E= 5.090305D+00 MO Center= 1.5D-01, 2.8D-01, 2.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.929583 3 N s 184 3.637230 7 N s 97 -2.430853 4 C s 188 -2.432399 7 N s 159 2.259873 6 N s 157 2.248329 6 N py 10 -2.068471 1 C s 186 1.826817 7 N py 155 -1.593179 6 N s 126 1.522476 5 O s Vector 193 Occ=0.000000D+00 E= 5.109167D+00 MO Center= -6.7D-01, -1.2D+00, 5.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.238414 2 O pz 155 -1.090734 6 N s 34 -1.004210 2 O pz 10 0.943134 1 C s 184 -0.816596 7 N s 42 -0.802257 2 O pz 188 -0.729159 7 N s 78 0.666693 3 N dxz 84 -0.669164 3 N dxz 25 0.637260 1 C dxy Vector 194 Occ=0.000000D+00 E= 5.122207D+00 MO Center= -1.9D-01, 1.3D-01, -2.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.411598 7 N s 10 2.337617 1 C s 155 -1.764275 6 N s 215 1.707722 9 H s 65 1.165115 3 N px 82 -1.068487 3 N dxx 97 0.981317 4 C s 69 0.969729 3 N px 25 0.886377 1 C dxy 6 -0.874657 1 C s Vector 195 Occ=0.000000D+00 E= 5.154465D+00 MO Center= 6.5D-01, 9.5D-02, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.469901 3 N s 170 2.193375 6 N dxy 157 -1.935729 6 N py 155 -1.844611 6 N s 101 -1.755446 4 C s 126 -1.731664 5 O s 14 1.657640 1 C s 39 1.575404 2 O s 98 1.488979 4 C px 93 1.414803 4 C s Vector 196 Occ=0.000000D+00 E= 5.206089D+00 MO Center= -2.6D-01, 2.0D+00, -1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.435955 5 O pz 121 -1.160531 5 O pz 184 -0.950231 7 N s 129 -0.851050 5 O pz 68 -0.807769 3 N s 133 0.491720 5 O pz 155 0.487490 6 N s 6 0.465983 1 C s 104 -0.465765 4 C pz 171 0.455827 6 N dxz Vector 197 Occ=0.000000D+00 E= 5.227702D+00 MO Center= 1.1D-01, 1.5D-01, 1.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.505867 7 N s 126 1.950056 5 O s 68 1.915390 3 N s 12 -1.812462 1 C py 170 -1.795234 6 N dxy 185 -1.700561 7 N px 83 -1.672928 3 N dxy 99 -1.445646 4 C py 199 -1.450583 7 N dxy 6 -1.308530 1 C s Vector 198 Occ=0.000000D+00 E= 5.275133D+00 MO Center= 7.1D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.796078 6 N s 184 -5.804400 7 N s 186 -2.361737 7 N py 39 1.961609 2 O s 12 1.928118 1 C py 11 1.768902 1 C px 159 -1.747801 6 N s 199 1.617315 7 N dxy 193 -1.328624 7 N dxy 97 -1.241150 4 C s Vector 199 Occ=0.000000D+00 E= 5.293663D+00 MO Center= -4.9D-01, -3.1D-02, -6.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.759002 6 N s 188 -3.503593 7 N s 101 -3.298150 4 C s 68 -3.271970 3 N s 155 -3.074649 6 N s 83 -2.865443 3 N dxy 14 2.834280 1 C s 99 -2.046223 4 C py 93 2.013822 4 C s 16 1.597703 1 C py Vector 200 Occ=0.000000D+00 E= 5.327722D+00 MO Center= 6.2D-01, 1.9D-01, 1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.515315 6 N s 184 -2.252402 7 N s 99 1.927925 4 C py 126 -1.438178 5 O s 156 -1.254863 6 N px 130 -1.055663 5 O s 186 -1.053923 7 N py 170 -0.975081 6 N dxy 98 -0.966741 4 C px 164 0.926293 6 N dxy Vector 201 Occ=0.000000D+00 E= 5.390986D+00 MO Center= -3.1D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.169419 7 N s 10 -1.864422 1 C s 159 -1.605415 6 N s 14 -1.383589 1 C s 101 1.151852 4 C s 216 1.111757 9 H s 6 1.096493 1 C s 85 -1.095740 3 N dyy 98 1.081189 4 C px 123 1.075768 5 O px Vector 202 Occ=0.000000D+00 E= 5.590434D+00 MO Center= 8.0D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.593877 7 N s 155 -3.793050 6 N s 159 2.919738 6 N s 188 -2.626503 7 N s 25 2.611292 1 C dxy 180 -1.908957 7 N s 97 -1.778105 4 C s 101 -1.706212 4 C s 225 1.697663 10 H s 203 -1.475042 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.745978D+00 MO Center= 8.3D-02, 3.8D-01, -6.8D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.860270 7 N s 159 -2.653828 6 N s 215 2.530096 9 H s 72 2.481074 3 N s 112 -2.386106 4 C dxy 152 1.784163 6 N px 225 -1.777084 10 H s 65 1.745471 3 N px 69 1.538510 3 N px 68 -1.458080 3 N s Vector 204 Occ=0.000000D+00 E= 5.791050D+00 MO Center= 3.3D-01, 3.2D-01, 4.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -1.587097 6 N s 97 1.564171 4 C s 114 -1.557398 4 C dyy 156 1.461456 6 N px 126 1.381721 5 O s 170 1.354332 6 N dxy 112 -1.262324 4 C dxy 98 1.218350 4 C px 99 -1.184867 4 C py 153 -1.184154 6 N py Vector 205 Occ=0.000000D+00 E= 5.797860D+00 MO Center= -5.2D-01, -1.2D+00, 6.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.941102 3 N s 97 -1.727396 4 C s 12 -1.706674 1 C py 184 1.705084 7 N s 69 1.684805 3 N px 112 -1.634158 4 C dxy 10 -1.522934 1 C s 36 1.511609 2 O px 25 -1.309591 1 C dxy 72 1.297510 3 N s Vector 206 Occ=0.000000D+00 E= 5.960908D+00 MO Center= -1.1D-01, -5.5D-01, 6.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.611134 6 N s 27 -2.105865 1 C dyy 7 1.631516 1 C px 68 1.608113 3 N s 112 1.471492 4 C dxy 114 -1.419221 4 C dyy 11 1.398332 1 C px 170 1.383737 6 N dxy 184 -1.368264 7 N s 72 1.310138 3 N s Vector 207 Occ=0.000000D+00 E= 5.981298D+00 MO Center= -7.3D-02, 3.3D-01, -2.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.834289 3 N s 215 -3.004864 9 H s 225 2.721301 10 H s 155 -2.265577 6 N s 82 2.043595 3 N dxx 170 -1.628402 6 N dxy 156 -1.512811 6 N px 159 1.468795 6 N s 221 -1.403457 9 H px 169 -1.251088 6 N dxx Vector 208 Occ=0.000000D+00 E= 6.279525D+00 MO Center= -6.0D-01, -1.4D+00, 8.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.515491 1 C dxy 37 -1.999107 2 O py 8 -1.563274 1 C py 27 1.391103 1 C dyy 54 -1.365783 2 O dxy 93 1.234640 4 C s 7 -1.226651 1 C px 101 -1.184640 4 C s 155 -1.160024 6 N s 33 1.133545 2 O py Vector 209 Occ=0.000000D+00 E= 6.613689D+00 MO Center= -3.0D-01, 1.7D+00, -1.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.524214 4 C dyy 95 2.876054 4 C py 124 2.384827 5 O py 93 2.083841 4 C s 25 -1.776262 1 C dxy 143 -1.705649 5 O dyy 155 -1.672451 6 N s 126 -1.628018 5 O s 112 -1.536301 4 C dxy 128 1.483274 5 O py Vector 210 Occ=0.000000D+00 E= 6.841850D+00 MO Center= -4.3D-01, 1.7D+00, -1.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.684820 5 O dxz 142 -0.876808 5 O dxz 49 0.632122 2 O dxz 113 0.426799 4 C dxz 138 0.398293 5 O dyz 51 -0.381998 2 O dyz 55 -0.374396 2 O dxz 134 -0.266171 5 O dxx 139 0.237541 5 O dzz 57 0.230406 2 O dyz Vector 211 Occ=0.000000D+00 E= 6.863705D+00 MO Center= -8.3D-01, -1.4D+00, 5.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.612069 2 O dxz 55 -0.976710 2 O dxz 136 -0.737992 5 O dxz 51 -0.611393 2 O dyz 142 0.394776 5 O dxz 57 0.384029 2 O dyz 26 0.344049 1 C dxz 52 0.306362 2 O dzz 28 -0.284945 1 C dyz 48 0.261917 2 O dxy Vector 212 Occ=0.000000D+00 E= 6.910128D+00 MO Center= -3.4D-01, 2.3D+00, -2.3D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.408269 4 C dyy 126 -0.994997 5 O s 134 -0.918743 5 O dxx 95 0.885111 4 C py 112 -0.866972 4 C dxy 139 0.862221 5 O dzz 99 0.679722 4 C py 93 0.674101 4 C s 124 0.655293 5 O py 159 0.654911 6 N s Vector 213 Occ=0.000000D+00 E= 6.931146D+00 MO Center= -9.1D-01, -2.0D+00, 9.9D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.788988 2 O dyz 57 -1.209233 2 O dyz 49 0.773358 2 O dxz 28 -0.622312 1 C dyz 55 -0.510544 2 O dxz 26 -0.455706 1 C dxz 42 -0.342102 2 O pz 215 0.339134 9 H s 84 0.230720 3 N dxz 69 0.227183 3 N px Vector 214 Occ=0.000000D+00 E= 7.088068D+00 MO Center= -3.4D-01, 2.4D+00, -2.3D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.921277 5 O dyz 144 -1.427822 5 O dyz 115 -1.029449 4 C dyz 129 0.531499 5 O pz 135 -0.343683 5 O dxy 136 -0.336303 5 O dxz 171 0.267212 6 N dxz 141 0.261883 5 O dxy 142 0.251519 5 O dxz 84 -0.235703 3 N dxz Vector 215 Occ=0.000000D+00 E= 7.181062D+00 MO Center= -9.1D-01, -2.0D+00, 9.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.518835 2 O s 40 1.881539 2 O px 27 -1.638601 1 C dyy 205 -1.591617 8 H s 184 1.399615 7 N s 47 -1.066425 2 O dxx 6 -1.011240 1 C s 25 1.009268 1 C dxy 159 -0.943869 6 N s 58 -0.939069 2 O dzz Vector 216 Occ=0.000000D+00 E= 7.294161D+00 MO Center= -7.0D-01, -4.5D-01, -2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.140190 2 O s 126 3.079736 5 O s 41 1.472550 2 O py 159 -1.466561 6 N s 128 -1.431951 5 O py 24 -1.365203 1 C dxx 114 -1.278571 4 C dyy 111 -1.254267 4 C dxx 6 -1.165699 1 C s 25 -1.126619 1 C dxy Vector 217 Occ=0.000000D+00 E= 7.308064D+00 MO Center= -3.3D-01, 2.4D+00, -2.3D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.642276 4 C dxy 135 -1.795291 5 O dxy 141 1.709268 5 O dxy 127 -0.988274 5 O px 184 -0.859225 7 N s 151 0.671062 6 N s 111 -0.645461 4 C dxx 159 0.613685 6 N s 64 -0.596288 3 N s 169 0.572648 6 N dxx Vector 218 Occ=0.000000D+00 E= 7.359778D+00 MO Center= -6.0D-01, 2.5D-01, -7.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.979119 5 O s 39 5.449831 2 O s 99 2.820148 4 C py 114 2.677181 4 C dyy 128 2.548108 5 O py 12 2.521306 1 C py 184 -1.674703 7 N s 93 1.504291 4 C s 24 -1.443723 1 C dxx 6 -1.346920 1 C s Vector 219 Occ=0.000000D+00 E= 7.446508D+00 MO Center= -8.9D-01, -1.8D+00, 7.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.166123 7 N s 126 2.851642 5 O s 159 -2.724436 6 N s 101 2.575519 4 C s 41 -2.459573 2 O py 54 -2.268718 2 O dxy 11 -2.227215 1 C px 14 -2.216599 1 C s 184 2.086889 7 N s 48 1.975014 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.781134D+00 MO Center= -2.8D-01, -7.8D-01, 6.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.154159 1 C s 6 5.568569 1 C s 97 3.507910 4 C s 18 -3.078672 1 C dxx 23 -3.079820 1 C dzz 21 -3.043944 1 C dyy 24 -2.956091 1 C dxx 27 -2.934823 1 C dyy 29 -2.889716 1 C dzz 93 1.776103 4 C s Vector 221 Occ=0.000000D+00 E= 8.874786D+00 MO Center= -1.3D-01, 1.1D+00, -9.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.050100 4 C s 93 5.451572 4 C s 159 -3.570454 6 N s 114 -3.203358 4 C dyy 188 3.097407 7 N s 108 -3.056536 4 C dyy 110 -3.015658 4 C dzz 105 -2.986587 4 C dxx 116 -2.843118 4 C dzz 111 -2.786753 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273074D+01 MO Center= 1.0D+00, -2.1D-01, 2.0D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.174920 7 N s 155 -5.947105 6 N s 188 -5.028669 7 N s 180 4.903806 7 N s 159 4.484001 6 N s 151 -3.858891 6 N s 14 2.725490 1 C s 197 -2.499330 7 N dzz 192 -2.486226 7 N dxx 195 -2.426840 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281170D+01 MO Center= -9.5D-01, 1.6D-01, -1.6D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.631828 3 N s 64 6.403309 3 N s 81 -3.262482 3 N dzz 79 -3.215397 3 N dyy 76 -3.186897 3 N dxx 82 -3.028897 3 N dxx 85 -2.939586 3 N dyy 87 -2.793854 3 N dzz 72 -2.018005 3 N s 60 -1.875872 3 N s Vector 224 Occ=0.000000D+00 E= 1.287987D+01 MO Center= 1.0D+00, 3.8D-02, 1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.249024 6 N s 151 5.206977 6 N s 180 4.592410 7 N s 184 3.870382 7 N s 166 -2.538431 6 N dyy 168 -2.495221 6 N dzz 163 -2.454536 6 N dxx 172 -2.161124 6 N dyy 195 -2.123959 7 N dyy 169 -2.091103 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.767180D+01 MO Center= -8.6D-01, -1.6D+00, 6.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.171110 2 O s 39 6.117636 2 O s 47 -3.110604 2 O dxx 50 -3.102517 2 O dyy 52 -3.117758 2 O dzz 122 2.835253 5 O s 56 -2.635658 2 O dyy 43 -2.610138 2 O s 53 -2.602660 2 O dxx 58 -2.613311 2 O dzz Vector 226 Occ=0.000000D+00 E= 1.777535D+01 MO Center= -4.2D-01, 1.8D+00, -1.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.958243 5 O s 122 6.930867 5 O s 39 -3.259094 2 O s 137 -3.123985 5 O dyy 134 -3.102959 5 O dxx 139 -3.109730 5 O dzz 99 -3.013697 4 C py 140 -2.772087 5 O dxx 145 -2.758521 5 O dzz 155 -2.688698 6 N s Vector 227 Occ=0.000000D+00 E= 3.578622D+01 MO Center= -1.1D-01, 1.1D+00, -9.9D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.342036 4 C s 93 5.075137 4 C s 89 -4.490919 4 C s 159 -4.033265 6 N s 111 -3.342105 4 C dxx 116 -3.335195 4 C dzz 188 3.314254 7 N s 114 -3.259587 4 C dyy 110 -2.829261 4 C dzz 105 -2.738458 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.587055D+01 MO Center= -2.8D-01, -8.6D-01, 6.8D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.724331 1 C s 6 5.242216 1 C s 2 -4.502584 1 C s 97 3.765748 4 C s 29 -3.307641 1 C dzz 27 -3.213564 1 C dyy 24 -3.130579 1 C dxx 23 -2.839656 1 C dzz 18 -2.723957 1 C dxx 21 -2.709290 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.023610D+01 MO Center= 7.2D-01, -3.5D-01, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.898701 7 N s 180 4.263380 7 N s 188 -3.726356 7 N s 176 -3.544388 7 N s 68 3.223762 3 N s 155 3.121859 6 N s 151 2.605901 6 N s 201 -2.201718 7 N dyy 203 -2.139336 7 N dzz 175 2.110134 7 N s Vector 230 Occ=0.000000D+00 E= 5.117612D+01 MO Center= 7.7D-01, 5.5D-02, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.270396 6 N s 184 -6.947154 7 N s 188 5.279169 7 N s 159 -4.919124 6 N s 68 3.830719 3 N s 147 -3.252718 6 N s 151 3.180664 6 N s 180 -2.743491 7 N s 101 2.665732 4 C s 176 2.662178 7 N s Vector 231 Occ=0.000000D+00 E= 5.131707D+01 MO Center= -4.4D-01, 2.7D-01, -8.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.115550 3 N s 155 -4.287583 6 N s 64 4.171017 3 N s 60 -3.874681 3 N s 159 3.860175 6 N s 82 -2.900847 3 N dxx 72 -2.848843 3 N s 85 -2.737940 3 N dyy 87 -2.548827 3 N dzz 151 -2.502489 6 N s Vector 232 Occ=0.000000D+00 E= 6.706844D+01 MO Center= -5.8D-01, 6.2D-01, -1.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.727224 5 O s 122 3.984053 5 O s 39 3.589322 2 O s 118 -3.376095 5 O s 35 3.356284 2 O s 31 -2.731136 2 O s 117 2.112881 5 O s 43 -1.988486 2 O s 140 -1.987817 5 O dxx 145 -1.984625 5 O dzz Vector 233 Occ=0.000000D+00 E= 6.741767D+01 MO Center= -7.1D-01, -3.5D-01, -3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.858830 2 O s 126 -5.862037 5 O s 35 3.981948 2 O s 31 -3.403929 2 O s 184 -3.071237 7 N s 122 -3.047079 5 O s 118 2.744454 5 O s 99 2.715114 4 C py 155 2.555209 6 N s 30 2.119063 2 O s center of mass -------------- x = -0.19927532 y = 0.11087322 z = 0.01516122 moments of inertia (a.u.) ------------------ 795.946226494512 -71.497272998788 -28.131685379131 -71.497272998788 249.970381648373 64.105596800546 -28.131685379131 64.105596800546 1025.342682073838 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.046512 5.147462 5.147462 -10.341436 1 0 1 0 -1.290350 -2.727273 -2.727273 4.164196 1 0 0 1 0.120561 -0.420853 -0.420853 0.962266 2 2 0 0 -25.456443 -80.748990 -80.748990 136.041537 2 1 1 0 2.257247 -18.232303 -18.232303 38.721853 2 1 0 1 -0.071786 -7.532216 -7.532216 14.992645 2 0 2 0 -33.162971 -221.469278 -221.469278 409.775585 2 0 1 1 0.359731 16.770141 16.770141 -33.180552 2 0 0 2 -30.225083 -17.810148 -17.810148 5.395213 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.556208 -1.840058 0.145631 -0.000030 0.001985 0.000413 2 O -1.755535 -4.057530 0.201545 -0.000333 -0.002189 0.000115 3 N -1.887343 0.315117 -0.304033 0.000908 -0.001159 -0.001730 4 C -0.191245 2.348839 -0.206191 -0.001917 -0.000105 -0.001312 5 O -0.640056 4.569608 -0.448951 0.000301 -0.000300 0.001026 6 N 2.045840 1.140082 0.261774 0.001431 0.001153 0.000593 7 N 1.819436 -1.467698 0.457446 0.000977 -0.000427 0.000851 8 H -0.518222 -5.353273 0.515505 -0.000925 0.001159 -0.000377 9 H -3.775246 0.501775 -0.383548 -0.000170 0.000378 0.000881 10 H 3.755947 1.953881 0.266604 -0.000243 -0.000495 -0.000460 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 14.32 | ---------------------------------------- | WALL | 0.01 | 14.34 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 17 -392.70896907 -1.3D-04 0.00151 0.00046 0.00916 0.02393 1900.6 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33440 0.00149 2 Stretch 1 3 1.36143 -0.00058 3 Stretch 1 7 1.28314 0.00106 4 Stretch 2 8 0.96253 -0.00151 5 Stretch 3 4 1.40230 -0.00026 6 Stretch 3 9 1.00479 0.00017 7 Stretch 4 5 1.20580 -0.00046 8 Stretch 4 6 1.36817 0.00081 9 Stretch 6 7 1.38903 0.00021 10 Stretch 6 10 1.00219 -0.00043 11 Bend 1 2 8 107.86248 -0.00013 12 Bend 1 3 4 107.77508 0.00039 13 Bend 1 3 9 127.16486 -0.00011 14 Bend 1 7 6 103.14888 -0.00050 15 Bend 2 1 3 119.63324 -0.00050 16 Bend 2 1 7 126.73854 0.00021 17 Bend 3 1 7 113.62526 0.00029 18 Bend 3 4 5 128.16741 0.00010 19 Bend 3 4 6 101.63552 0.00023 20 Bend 4 3 9 124.22761 -0.00034 21 Bend 4 6 7 113.78674 -0.00041 22 Bend 4 6 10 125.51139 0.00032 23 Bend 5 4 6 130.19229 -0.00033 24 Bend 7 6 10 120.30431 0.00009 25 Torsion 1 3 4 5 -178.20168 0.00030 26 Torsion 1 3 4 6 1.06137 0.00011 27 Torsion 1 7 6 4 -0.90020 0.00008 28 Torsion 1 7 6 10 -174.05347 0.00006 29 Torsion 2 1 3 4 178.77978 -0.00006 30 Torsion 2 1 3 9 8.96255 0.00027 31 Torsion 2 1 7 6 -179.00742 -0.00002 32 Torsion 3 1 2 8 179.16878 -0.00007 33 Torsion 3 1 7 6 1.62571 0.00000 34 Torsion 3 4 6 7 -0.12300 -0.00011 35 Torsion 3 4 6 10 172.61294 -0.00010 36 Torsion 4 3 1 7 -1.80393 -0.00008 37 Torsion 5 4 3 9 -8.01239 0.00000 38 Torsion 5 4 6 7 179.11851 -0.00029 39 Torsion 5 4 6 10 -8.14555 -0.00028 40 Torsion 6 4 3 9 171.25066 -0.00018 41 Torsion 7 1 2 8 -0.16388 -0.00005 42 Torsion 7 1 3 9 -171.62116 0.00026 Restricting large step in mode 1 eval= 2.2D-04 step= 1.0D+00 new= 3.0D-01 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 1901.8 Time prior to 1st pass: 1901.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7078165757 -6.95D+02 5.31D-04 7.89D-03 1908.8 d= 0,ls=0.0,diis 2 -392.7089280459 -1.11D-03 8.81D-05 1.95D-04 1915.8 d= 0,ls=0.0,diis 3 -392.7089745775 -4.65D-05 1.69D-05 2.17D-05 1922.6 d= 0,ls=0.0,diis 4 -392.7089763356 -1.76D-06 8.72D-06 1.14D-05 1929.6 d= 0,ls=0.0,diis 5 -392.7089774500 -1.11D-06 2.71D-06 5.86D-07 1936.5 d= 0,ls=0.0,diis 6 -392.7089775160 -6.60D-08 1.08D-06 6.94D-08 1943.5 Total DFT energy = -392.708977516037 One electron energy = -1134.579747447448 Coulomb energy = 488.955770871062 Exchange-Corr. energy = -49.823264258899 Nuclear repulsion energy = 302.738263319249 Numeric. integr. density = 51.999986792295 Total iterative time = 41.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970469D+01 MO Center= -9.2D-01, -2.2D+00, 7.8D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553998 2 O s 31 0.464393 2 O s 39 0.025257 2 O s Vector 2 Occ=2.000000D+00 E=-1.960239D+01 MO Center= -3.4D-01, 2.4D+00, -2.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553996 5 O s 118 0.464457 5 O s 126 0.029877 5 O s Vector 3 Occ=2.000000D+00 E=-1.482358D+01 MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560328 6 N s 147 0.458883 6 N s 155 0.039492 6 N s Vector 4 Occ=2.000000D+00 E=-1.481973D+01 MO Center= -1.0D+00, 1.7D-01, -1.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560311 3 N s 60 0.458891 3 N s 68 0.038045 3 N s Vector 5 Occ=2.000000D+00 E=-1.479220D+01 MO Center= 9.6D-01, -7.8D-01, 2.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560345 7 N s 176 0.458862 7 N s 184 0.041045 7 N s 188 -0.029049 7 N s Vector 6 Occ=2.000000D+00 E=-1.069540D+01 MO Center= -2.9D-01, -9.8D-01, 6.7D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566484 1 C s 2 0.453219 1 C s 10 0.069612 1 C s 6 0.028119 1 C s Vector 7 Occ=2.000000D+00 E=-1.069099D+01 MO Center= -1.0D-01, 1.2D+00, -1.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566501 4 C s 89 0.453286 4 C s 97 0.068661 4 C s 93 0.026724 4 C s Vector 8 Occ=2.000000D+00 E=-1.260480D+00 MO Center= -4.7D-01, -1.4D+00, 8.1D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.405241 2 O s 39 0.249926 2 O s 6 0.212145 1 C s 64 0.153389 3 N s 180 0.142315 7 N s 31 -0.138303 2 O s 151 0.127884 6 N s 10 0.097943 1 C s 93 0.091244 4 C s 30 -0.089028 2 O s Vector 9 Occ=2.000000D+00 E=-1.209488D+00 MO Center= -1.2D-01, 1.5D-01, -2.9D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.272965 2 O s 151 -0.229805 6 N s 122 -0.225353 5 O s 93 -0.210179 4 C s 39 0.198357 2 O s 126 -0.172615 5 O s 64 -0.165018 3 N s 180 -0.130441 7 N s 97 -0.095387 4 C s 31 -0.093256 2 O s Vector 10 Occ=2.000000D+00 E=-1.147495D+00 MO Center= -3.0D-02, 1.2D+00, -7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.396095 5 O s 126 0.264056 5 O s 180 -0.198830 7 N s 151 -0.164026 6 N s 118 -0.136420 5 O s 35 0.125703 2 O s 93 0.114499 4 C s 95 0.113828 4 C py 91 0.096565 4 C py 6 -0.089917 1 C s Vector 11 Occ=2.000000D+00 E=-1.047768D+00 MO Center= -3.3D-01, 1.2D-01, -3.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.418946 3 N s 151 -0.235230 6 N s 68 0.183771 3 N s 180 -0.174150 7 N s 60 -0.143995 3 N s 155 -0.123254 6 N s 184 -0.096987 7 N s 59 -0.092766 3 N s 147 0.082829 6 N s 7 -0.074961 1 C px Vector 12 Occ=2.000000D+00 E=-9.398775D-01 MO Center= 5.3D-01, 2.2D-03, 9.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.302322 6 N s 180 -0.297050 7 N s 6 -0.217053 1 C s 122 -0.139540 5 O s 155 0.139439 6 N s 93 0.135393 4 C s 184 -0.119692 7 N s 35 0.112447 2 O s 147 -0.101517 6 N s 176 0.100225 7 N s Vector 13 Occ=2.000000D+00 E=-7.756641D-01 MO Center= -2.0D-01, -4.0D-01, 2.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.212024 4 C s 37 -0.179324 2 O py 66 0.154933 3 N py 6 -0.138436 1 C s 152 -0.138969 6 N px 7 0.130131 1 C px 33 -0.120783 2 O py 41 -0.117874 2 O py 225 -0.115953 10 H s 151 -0.114942 6 N s Vector 14 Occ=2.000000D+00 E=-7.557261D-01 MO Center= -2.9D-01, -1.6D-01, 3.2D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.236453 1 C s 180 -0.167940 7 N s 65 0.157478 3 N px 93 0.153849 4 C s 215 -0.145252 9 H s 37 0.140022 2 O py 64 -0.139325 3 N s 152 -0.130400 6 N px 68 -0.114148 3 N s 153 0.113621 6 N py Vector 15 Occ=2.000000D+00 E=-6.628752D-01 MO Center= -2.9D-01, -4.3D-01, 2.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.199045 1 C py 66 -0.158604 3 N py 93 -0.150732 4 C s 182 0.146322 7 N py 153 -0.141481 6 N py 37 -0.130043 2 O py 4 0.129084 1 C py 65 0.128003 3 N px 126 0.123330 5 O s 215 -0.119166 9 H s Vector 16 Occ=2.000000D+00 E=-6.348100D-01 MO Center= -1.2D-01, -6.4D-01, 6.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.210464 2 O py 153 -0.164219 6 N py 66 0.145002 3 N py 33 0.141468 2 O py 41 0.140100 2 O py 205 -0.133449 8 H s 8 -0.123617 1 C py 94 -0.113741 4 C px 93 0.112438 4 C s 149 -0.107668 6 N py Vector 17 Occ=2.000000D+00 E=-6.017963D-01 MO Center= 1.5D-02, 2.5D-01, -9.4D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.193979 6 N px 65 0.174859 3 N px 225 0.145203 10 H s 148 0.130495 6 N px 215 -0.130928 9 H s 94 -0.126843 4 C px 9 -0.123207 1 C pz 96 -0.118759 4 C pz 61 0.116607 3 N px 67 -0.100245 3 N pz Vector 18 Occ=2.000000D+00 E=-5.908866D-01 MO Center= -9.8D-02, 3.9D-02, 6.5D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.145350 4 C px 9 0.143880 1 C pz 152 0.143700 6 N px 67 0.140460 3 N pz 65 0.132853 3 N px 38 0.131376 2 O pz 154 0.121721 6 N pz 42 0.112283 2 O pz 71 0.111576 3 N pz 183 0.110473 7 N pz Vector 19 Occ=2.000000D+00 E=-5.334641D-01 MO Center= -4.9D-01, 7.8D-01, -1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.264900 5 O s 124 0.253030 5 O py 36 0.216932 2 O px 122 0.207229 5 O s 120 0.179206 5 O py 95 -0.176409 4 C py 40 0.168599 2 O px 128 0.161335 5 O py 32 0.147920 2 O px 93 -0.146044 4 C s Vector 20 Occ=2.000000D+00 E=-5.135546D-01 MO Center= -4.0D-01, -2.7D-01, -2.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.250873 2 O pz 42 0.215539 2 O pz 34 0.168055 2 O pz 96 -0.149758 4 C pz 124 -0.136890 5 O py 39 -0.134250 2 O s 36 0.119817 2 O px 126 -0.114504 5 O s 125 -0.105294 5 O pz 154 -0.099259 6 N pz Vector 21 Occ=2.000000D+00 E=-5.091967D-01 MO Center= -4.6D-01, -4.9D-01, 2.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.249492 2 O px 40 0.200672 2 O px 32 0.169489 2 O px 38 -0.155315 2 O pz 39 -0.152629 2 O s 42 -0.142089 2 O pz 124 -0.130519 5 O py 125 0.113055 5 O pz 96 0.105224 4 C pz 126 -0.104948 5 O s Vector 22 Occ=2.000000D+00 E=-4.297238D-01 MO Center= 2.1D-01, 4.0D-01, 2.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.222269 5 O pz 183 -0.222705 7 N pz 129 0.188451 5 O pz 154 -0.183912 6 N pz 187 -0.183107 7 N pz 38 0.156076 2 O pz 158 -0.155485 6 N pz 121 0.148821 5 O pz 179 -0.144264 7 N pz 42 0.143004 2 O pz Vector 23 Occ=2.000000D+00 E=-4.259816D-01 MO Center= 7.8D-01, -3.0D-01, 1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.254406 7 N px 180 0.252814 7 N s 185 0.215716 7 N px 184 0.212007 7 N s 177 0.178561 7 N px 182 -0.173721 7 N py 186 -0.152435 7 N py 6 -0.140766 1 C s 123 0.132572 5 O px 151 -0.128838 6 N s Vector 24 Occ=2.000000D+00 E=-3.943792D-01 MO Center= -5.2D-01, 9.8D-02, -7.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.324303 3 N pz 71 0.298972 3 N pz 63 0.208458 3 N pz 154 -0.173881 6 N pz 38 -0.170610 2 O pz 42 -0.160579 2 O pz 158 -0.160089 6 N pz 125 -0.132347 5 O pz 129 -0.114822 5 O pz 34 -0.114130 2 O pz Vector 25 Occ=2.000000D+00 E=-3.570805D-01 MO Center= -1.2D-01, 1.6D+00, -1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.362176 5 O px 127 0.329368 5 O px 119 0.245846 5 O px 184 -0.146915 7 N s 159 -0.146089 6 N s 112 0.142732 4 C dxy 66 0.127923 3 N py 182 0.108604 7 N py 153 -0.094391 6 N py 152 0.090314 6 N px Vector 26 Occ=2.000000D+00 E=-2.907944D-01 MO Center= 3.1D-01, 2.9D-01, 5.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.245746 6 N pz 154 0.236848 6 N pz 183 -0.228183 7 N pz 187 -0.224469 7 N pz 125 -0.214432 5 O pz 129 -0.198945 5 O pz 9 -0.164359 1 C pz 13 -0.156098 1 C pz 150 0.154704 6 N pz 179 -0.150326 7 N pz Vector 27 Occ=0.000000D+00 E=-1.174536D-02 MO Center= -7.0D-01, -2.3D+00, 3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.833154 4 C s 207 -1.717185 8 H s 188 1.536753 7 N s 16 -1.473208 1 C py 14 -1.418514 1 C s 72 1.218634 3 N s 217 -0.964746 9 H s 103 -0.607381 4 C py 73 -0.445786 3 N px 227 -0.436483 10 H s Vector 28 Occ=0.000000D+00 E= 6.565235D-03 MO Center= 2.6D-01, -3.7D-01, 1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.583531 8 H s 227 -1.480316 10 H s 217 -1.328635 9 H s 16 1.051897 1 C py 188 0.992457 7 N s 160 0.691527 6 N px 161 0.520720 6 N py 226 -0.515647 10 H s 73 -0.487434 3 N px 130 0.452641 5 O s Vector 29 Occ=0.000000D+00 E= 1.172197D-02 MO Center= 2.0D-01, 4.5D-01, -1.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.165456 9 H s 227 -2.159230 10 H s 188 1.939376 7 N s 14 -1.595199 1 C s 101 1.514644 4 C s 160 1.503295 6 N px 73 1.469322 3 N px 159 -1.434169 6 N s 16 -0.942528 1 C py 216 0.725090 9 H s Vector 30 Occ=0.000000D+00 E= 4.134881D-02 MO Center= -2.7D-01, -4.1D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.560287 1 C pz 73 0.959842 3 N px 104 0.955869 4 C pz 160 0.776791 6 N px 101 -0.720610 4 C s 16 0.706806 1 C py 75 -0.654186 3 N pz 216 0.563419 9 H s 10 -0.468358 1 C s 226 -0.446666 10 H s Vector 31 Occ=0.000000D+00 E= 5.143158D-02 MO Center= -1.1D-01, -3.3D-02, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.338957 1 C s 101 5.007405 4 C s 72 -3.408490 3 N s 188 -3.138430 7 N s 97 1.885847 4 C s 10 1.833200 1 C s 217 -1.641914 9 H s 227 -1.581964 10 H s 159 -1.482055 6 N s 73 -1.379955 3 N px Vector 32 Occ=0.000000D+00 E= 5.990561D-02 MO Center= -1.1D+00, 8.9D-01, -1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -3.666099 4 C py 101 3.508701 4 C s 16 -2.956269 1 C py 159 -2.620529 6 N s 15 -2.310275 1 C px 72 -2.321434 3 N s 130 2.181307 5 O s 43 -2.060425 2 O s 207 -1.906088 8 H s 10 1.409062 1 C s Vector 33 Occ=0.000000D+00 E= 6.221459D-02 MO Center= 3.9D-01, -3.8D-01, 1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.933533 7 N s 15 -4.336132 1 C px 159 -2.771350 6 N s 72 -2.236752 3 N s 16 2.089928 1 C py 101 1.748852 4 C s 102 1.714430 4 C px 217 -1.638256 9 H s 130 -1.529108 5 O s 207 1.298125 8 H s Vector 34 Occ=0.000000D+00 E= 6.981616D-02 MO Center= 2.0D-01, -4.1D-01, 1.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.061906 1 C s 101 0.948391 4 C s 72 -0.871311 3 N s 13 -0.669859 1 C pz 159 -0.598638 6 N s 191 0.543209 7 N pz 43 -0.377880 2 O s 187 0.368790 7 N pz 217 -0.363759 9 H s 97 0.335311 4 C s Vector 35 Occ=0.000000D+00 E= 8.359523D-02 MO Center= -3.5D-01, 3.6D-01, -4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.965089 1 C pz 104 -1.715268 4 C pz 101 -1.236900 4 C s 159 0.817149 6 N s 14 0.810204 1 C s 160 -0.773980 6 N px 191 -0.735297 7 N pz 16 0.665539 1 C py 100 0.482283 4 C pz 72 -0.452555 3 N s Vector 36 Occ=0.000000D+00 E= 9.096006D-02 MO Center= -2.6D-01, 8.8D-01, -1.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.867106 4 C pz 16 -1.132478 1 C py 72 1.012263 3 N s 188 -0.914752 7 N s 17 -0.868889 1 C pz 159 0.854115 6 N s 162 -0.772261 6 N pz 14 0.696438 1 C s 207 -0.695443 8 H s 103 0.688401 4 C py Vector 37 Occ=0.000000D+00 E= 9.658678D-02 MO Center= -1.2D-02, -7.3D-01, 1.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.015340 7 N s 72 6.654760 3 N s 14 5.153089 1 C s 159 4.444244 6 N s 16 -4.348194 1 C py 101 -3.819047 4 C s 207 -3.656974 8 H s 103 3.429415 4 C py 43 -3.009798 2 O s 102 2.962667 4 C px Vector 38 Occ=0.000000D+00 E= 1.089888D-01 MO Center= -1.6D-01, 9.4D-01, -9.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.465344 6 N s 14 8.287683 1 C s 101 -7.612248 4 C s 102 -6.496663 4 C px 72 -3.476192 3 N s 217 -3.080215 9 H s 227 3.094437 10 H s 103 2.992961 4 C py 188 -2.602214 7 N s 15 -2.416229 1 C px Vector 39 Occ=0.000000D+00 E= 1.177269D-01 MO Center= 8.3D-02, -9.7D-01, 1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.226578 4 C s 14 -17.447055 1 C s 188 12.007623 7 N s 16 -10.606143 1 C py 159 -8.670940 6 N s 103 -7.828321 4 C py 207 -3.198489 8 H s 74 -2.786998 3 N py 190 2.750832 7 N py 161 2.637173 6 N py Vector 40 Occ=0.000000D+00 E= 1.362870D-01 MO Center= 5.0D-02, 1.3D-01, -4.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.252854 1 C s 16 2.177558 1 C py 101 -2.026695 4 C s 72 -1.639117 3 N s 159 1.623790 6 N s 75 -1.399430 3 N pz 97 1.237207 4 C s 10 1.128563 1 C s 217 -1.061314 9 H s 188 -0.988445 7 N s Vector 41 Occ=0.000000D+00 E= 1.390881D-01 MO Center= -2.4D+00, 2.1D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.502428 6 N s 14 9.137404 1 C s 101 -7.249269 4 C s 16 7.073314 1 C py 73 -6.028446 3 N px 188 -5.972035 7 N s 217 -4.825050 9 H s 72 -4.476192 3 N s 103 3.370352 4 C py 160 -2.938944 6 N px Vector 42 Occ=0.000000D+00 E= 1.442249D-01 MO Center= 1.0D+00, 4.3D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.845277 7 N s 159 -7.221200 6 N s 14 6.612314 1 C s 161 5.366848 6 N py 190 4.016942 7 N py 101 -3.907515 4 C s 160 3.489575 6 N px 72 2.605634 3 N s 227 -2.406430 10 H s 74 1.842018 3 N py Vector 43 Occ=0.000000D+00 E= 1.534181D-01 MO Center= 1.7D+00, 5.4D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.758522 7 N s 159 -6.398976 6 N s 160 -4.405376 6 N px 190 3.973290 7 N py 227 3.469664 10 H s 101 -3.439551 4 C s 73 -3.320166 3 N px 161 2.434913 6 N py 97 -1.883095 4 C s 216 -1.780764 9 H s Vector 44 Occ=0.000000D+00 E= 1.726604D-01 MO Center= -3.6D-01, -1.2D+00, -6.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.935533 4 C s 16 -12.239664 1 C py 14 -9.708242 1 C s 159 -6.747552 6 N s 10 5.207616 1 C s 103 -5.209483 4 C py 188 4.763390 7 N s 207 -4.023263 8 H s 190 3.685365 7 N py 160 -2.546360 6 N px Vector 45 Occ=0.000000D+00 E= 1.855158D-01 MO Center= 3.7D-01, -5.4D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -3.548687 4 C s 97 3.305925 4 C s 15 2.636214 1 C px 188 2.636964 7 N s 189 -2.370361 7 N px 103 2.278799 4 C py 160 2.089624 6 N px 190 2.071840 7 N py 72 2.024559 3 N s 43 1.954937 2 O s Vector 46 Occ=0.000000D+00 E= 1.991210D-01 MO Center= 1.6D-01, 5.7D-02, -8.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.446750 4 C s 14 -5.694557 1 C s 16 -4.620491 1 C py 159 -4.368369 6 N s 103 -3.240084 4 C py 97 2.624652 4 C s 72 -2.467592 3 N s 162 1.912893 6 N pz 74 -1.608389 3 N py 75 1.596380 3 N pz Vector 47 Occ=0.000000D+00 E= 2.011468D-01 MO Center= -2.4D-01, 2.1D-01, 1.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.337538 4 C s 72 -7.497533 3 N s 159 -6.116993 6 N s 16 -5.399469 1 C py 97 4.440565 4 C s 103 -3.755883 4 C py 14 -3.413230 1 C s 188 1.976017 7 N s 190 1.933478 7 N py 73 -1.847872 3 N px Vector 48 Occ=0.000000D+00 E= 2.075990D-01 MO Center= 6.7D-01, -7.9D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.790847 7 N pz 162 -2.210936 6 N pz 14 -1.128481 1 C s 17 -1.024430 1 C pz 16 -0.886006 1 C py 159 0.882919 6 N s 75 0.803895 3 N pz 46 -0.714278 2 O pz 189 -0.679601 7 N px 187 -0.577026 7 N pz Vector 49 Occ=0.000000D+00 E= 2.181027D-01 MO Center= 1.3D-01, -1.0D+00, -9.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.238118 1 C s 72 -8.511528 3 N s 16 5.681378 1 C py 188 -4.134503 7 N s 10 3.822313 1 C s 97 3.724932 4 C s 101 -2.950816 4 C s 206 2.915709 8 H s 159 -2.863506 6 N s 184 1.901996 7 N s Vector 50 Occ=0.000000D+00 E= 2.296779D-01 MO Center= -5.0D-01, 7.7D-02, -4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.533998 1 C s 16 5.500815 1 C py 74 5.475241 3 N py 15 -3.858391 1 C px 102 3.488501 4 C px 101 -3.415055 4 C s 190 -3.074360 7 N py 160 2.889262 6 N px 159 -2.304761 6 N s 161 -2.243645 6 N py Vector 51 Occ=0.000000D+00 E= 2.418373D-01 MO Center= -2.1D-01, -5.1D-01, -9.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 15.721124 6 N s 101 -10.192688 4 C s 72 -7.625741 3 N s 14 7.515138 1 C s 16 6.364828 1 C py 190 -5.614717 7 N py 188 -3.847641 7 N s 74 3.791774 3 N py 226 -3.466133 10 H s 15 -3.431205 1 C px Vector 52 Occ=0.000000D+00 E= 2.482485D-01 MO Center= -9.5D-02, -9.3D-01, 7.4D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.200715 1 C s 16 7.880472 1 C py 101 -7.515297 4 C s 161 6.321046 6 N py 188 6.161262 7 N s 10 5.664962 1 C s 72 -5.489802 3 N s 159 -4.735866 6 N s 73 -2.956153 3 N px 15 2.739487 1 C px Vector 53 Occ=0.000000D+00 E= 2.510389D-01 MO Center= -6.1D-01, -1.1D+00, 3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.022377 6 N s 101 -5.514930 4 C s 14 5.021583 1 C s 16 3.901434 1 C py 188 -3.680167 7 N s 190 -2.996790 7 N py 72 -2.962126 3 N s 17 2.172358 1 C pz 46 -2.015442 2 O pz 43 -1.622902 2 O s Vector 54 Occ=0.000000D+00 E= 2.703548D-01 MO Center= -4.7D-02, 2.4D-01, -7.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.965934 1 C s 159 6.357589 6 N s 188 -6.043465 7 N s 73 -4.639315 3 N px 216 -4.164200 9 H s 10 3.730749 1 C s 226 -3.748910 10 H s 74 3.655150 3 N py 101 -2.847230 4 C s 97 2.374398 4 C s Vector 55 Occ=0.000000D+00 E= 2.823837D-01 MO Center= -2.3D-02, 2.5D-01, -7.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -10.855923 7 N s 14 10.336411 1 C s 101 -8.974157 4 C s 226 4.533691 10 H s 74 4.216482 3 N py 160 -4.121268 6 N px 43 -4.004193 2 O s 73 4.015817 3 N px 216 3.749047 9 H s 161 -3.596377 6 N py Vector 56 Occ=0.000000D+00 E= 2.930633D-01 MO Center= -3.2D-02, -2.0D-02, -1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.098320 7 N s 72 -11.860214 3 N s 159 -9.073876 6 N s 161 8.871578 6 N py 216 6.403697 9 H s 73 5.774888 3 N px 190 5.035085 7 N py 101 -4.829067 4 C s 102 -4.623029 4 C px 14 4.221022 1 C s Vector 57 Occ=0.000000D+00 E= 3.036518D-01 MO Center= -5.6D-01, -4.1D-01, -6.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.493895 6 N s 188 -6.179993 7 N s 72 4.683895 3 N s 101 -4.406265 4 C s 160 -3.755911 6 N px 45 -2.616746 2 O py 16 -2.514519 1 C py 206 -2.458092 8 H s 189 2.330018 7 N px 130 -2.212514 5 O s Vector 58 Occ=0.000000D+00 E= 3.167513D-01 MO Center= 1.0D-01, 5.5D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 16.344692 7 N s 159 -14.325703 6 N s 190 8.123490 7 N py 101 -6.870141 4 C s 14 5.495488 1 C s 206 3.988887 8 H s 103 3.790643 4 C py 161 3.650386 6 N py 43 -3.312744 2 O s 97 -3.321897 4 C s Vector 59 Occ=0.000000D+00 E= 3.211020D-01 MO Center= -2.9D-01, 1.6D+00, 2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.388472 7 N s 159 -6.850698 6 N s 190 3.450349 7 N py 104 -3.086487 4 C pz 133 2.438185 5 O pz 17 2.124036 1 C pz 160 -1.712986 6 N px 73 -1.577425 3 N px 206 1.579356 8 H s 226 1.483850 10 H s Vector 60 Occ=0.000000D+00 E= 3.311849D-01 MO Center= -1.1D-01, 2.7D-01, 3.7D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -12.518690 4 C s 14 12.414288 1 C s 72 10.062429 3 N s 188 -9.689891 7 N s 73 8.447711 3 N px 160 5.568240 6 N px 103 5.453532 4 C py 226 -4.204337 10 H s 97 -4.180784 4 C s 216 4.156554 9 H s Vector 61 Occ=0.000000D+00 E= 3.386117D-01 MO Center= -9.5D-02, 1.5D+00, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 25.566339 6 N s 188 -21.715820 7 N s 14 8.346834 1 C s 101 -8.242079 4 C s 190 -7.511201 7 N py 161 -6.704322 6 N py 103 4.509522 4 C py 160 4.293034 6 N px 102 -4.223411 4 C px 226 -3.898911 10 H s Vector 62 Occ=0.000000D+00 E= 3.451753D-01 MO Center= 2.1D-01, 1.5D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 31.184397 6 N s 188 -25.967368 7 N s 14 18.925677 1 C s 101 -18.894738 4 C s 103 9.424432 4 C py 16 8.500782 1 C py 161 -7.302969 6 N py 190 -7.201546 7 N py 160 -6.976248 6 N px 97 -5.514517 4 C s Vector 63 Occ=0.000000D+00 E= 3.637441D-01 MO Center= 9.1D-02, 3.8D-01, -4.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 28.092847 6 N s 188 -22.752410 7 N s 101 -20.412222 4 C s 14 17.990815 1 C s 16 15.240199 1 C py 72 -11.083360 3 N s 190 -10.514357 7 N py 161 -8.676830 6 N py 103 7.788288 4 C py 130 6.923545 5 O s Vector 64 Occ=0.000000D+00 E= 3.759665D-01 MO Center= -3.8D-01, -1.1D+00, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -13.560289 7 N s 43 12.656232 2 O s 101 -8.828658 4 C s 159 7.369662 6 N s 16 5.739087 1 C py 97 -5.713947 4 C s 160 -5.053413 6 N px 74 4.018832 3 N py 161 -3.370763 6 N py 14 3.242200 1 C s Vector 65 Occ=0.000000D+00 E= 3.839279D-01 MO Center= -8.4D-02, -3.9D-01, 7.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.308253 4 C s 16 -9.742539 1 C py 159 -8.204695 6 N s 188 8.075931 7 N s 14 -7.393312 1 C s 160 -6.394374 6 N px 190 6.068554 7 N py 103 -5.701733 4 C py 43 -5.387732 2 O s 10 5.355386 1 C s Vector 66 Occ=0.000000D+00 E= 4.031327D-01 MO Center= -6.1D-01, 1.2D+00, -1.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.946909 5 O s 188 -9.341139 7 N s 74 -6.498455 3 N py 161 -4.913088 6 N py 97 -4.345958 4 C s 132 -4.199337 5 O py 159 4.054196 6 N s 43 -3.002900 2 O s 45 -2.907082 2 O py 190 -2.765361 7 N py Vector 67 Occ=0.000000D+00 E= 4.749028D-01 MO Center= -5.0D-01, -4.6D-02, -2.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.496413 6 N s 101 -7.336171 4 C s 216 -6.150214 9 H s 16 4.940044 1 C py 73 -4.740421 3 N px 188 -4.234842 7 N s 130 3.963857 5 O s 14 3.732236 1 C s 12 3.308603 1 C py 226 -3.174686 10 H s Vector 68 Occ=0.000000D+00 E= 5.038759D-01 MO Center= 5.0D-02, 4.2D-01, -4.6D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.128147 6 N s 188 -12.816636 7 N s 97 -11.713622 4 C s 101 -10.153771 4 C s 14 7.751856 1 C s 10 7.190125 1 C s 190 -5.404525 7 N py 130 4.640752 5 O s 161 -3.892406 6 N py 226 -3.886947 10 H s Vector 69 Occ=0.000000D+00 E= 5.210230D-01 MO Center= -2.5D-01, -6.6D-01, 8.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.342162 6 N s 10 5.434001 1 C s 97 -5.008267 4 C s 188 -3.993182 7 N s 206 -3.352866 8 H s 16 -3.081074 1 C py 130 2.497629 5 O s 101 2.386394 4 C s 43 -2.361950 2 O s 190 -2.249734 7 N py Vector 70 Occ=0.000000D+00 E= 5.451921D-01 MO Center= -1.4D-01, -3.0D-01, 1.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -6.050107 7 N s 10 5.604254 1 C s 159 3.676977 6 N s 72 3.031903 3 N s 43 -2.470589 2 O s 14 2.062937 1 C s 160 1.994862 6 N px 190 -1.694923 7 N py 6 -1.609995 1 C s 13 1.587167 1 C pz Vector 71 Occ=0.000000D+00 E= 5.587111D-01 MO Center= -2.8D-02, -5.1D-01, -6.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 19.260915 1 C s 97 13.650878 4 C s 72 -6.695570 3 N s 101 6.134459 4 C s 14 5.993370 1 C s 6 -5.005222 1 C s 73 -4.752926 3 N px 184 -4.231983 7 N s 43 -4.024577 2 O s 188 -3.805463 7 N s Vector 72 Occ=0.000000D+00 E= 5.792382D-01 MO Center= -2.7D-01, -1.3D+00, 1.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -11.520826 3 N s 10 11.390624 1 C s 14 9.034028 1 C s 68 -5.660644 3 N s 16 5.530501 1 C py 206 5.359089 8 H s 74 4.686915 3 N py 12 4.271932 1 C py 216 3.612118 9 H s 6 -3.212759 1 C s Vector 73 Occ=0.000000D+00 E= 6.021615D-01 MO Center= -2.3D-01, 6.4D-03, -1.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.742101 7 N s 159 -4.237095 6 N s 97 3.341510 4 C s 206 1.804661 8 H s 190 1.785022 7 N py 161 1.667902 6 N py 130 -1.606705 5 O s 100 -1.589311 4 C pz 13 1.362504 1 C pz 226 -1.223022 10 H s Vector 74 Occ=0.000000D+00 E= 6.072049D-01 MO Center= 4.5D-01, -3.1D-02, 1.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.701475 3 N s 188 7.905828 7 N s 14 -7.234053 1 C s 68 7.052685 3 N s 16 -5.825653 1 C py 99 5.527289 4 C py 130 -4.728537 5 O s 190 4.642108 7 N py 101 4.465712 4 C s 226 -4.304714 10 H s Vector 75 Occ=0.000000D+00 E= 6.255172D-01 MO Center= -3.8D-02, -4.6D-01, 2.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.549311 4 C s 188 7.504841 7 N s 159 -7.455370 6 N s 10 -5.884645 1 C s 160 4.200600 6 N px 101 3.137568 4 C s 43 2.959949 2 O s 93 -2.713737 4 C s 99 -2.629810 4 C py 226 -2.501939 10 H s Vector 76 Occ=0.000000D+00 E= 6.345567D-01 MO Center= -1.3D-01, -3.8D-01, -3.0D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.308115 4 C s 159 -7.214496 6 N s 10 -6.384099 1 C s 188 6.113458 7 N s 99 -5.216704 4 C py 43 4.848176 2 O s 155 -4.349137 6 N s 68 -4.300705 3 N s 72 -3.618904 3 N s 93 -3.549371 4 C s Vector 77 Occ=0.000000D+00 E= 6.571815D-01 MO Center= -2.5D-01, 7.0D-01, -1.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.120913 6 N s 216 7.285597 9 H s 72 -5.831041 3 N s 73 5.781762 3 N px 226 -5.535993 10 H s 102 -5.194038 4 C px 101 -4.693926 4 C s 10 -4.486087 1 C s 97 -4.023467 4 C s 161 3.976712 6 N py Vector 78 Occ=0.000000D+00 E= 6.636470D-01 MO Center= 7.3D-02, -2.2D-01, 1.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.234281 4 C s 11 -6.228203 1 C px 72 -5.456958 3 N s 184 5.070974 7 N s 188 3.174817 7 N s 43 -3.052186 2 O s 93 -2.941228 4 C s 39 -2.750727 2 O s 189 -2.598130 7 N px 98 2.490505 4 C px Vector 79 Occ=0.000000D+00 E= 6.935483D-01 MO Center= -1.6D-01, -4.4D-01, 1.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.443257 3 N s 98 2.165546 4 C px 159 -1.946076 6 N s 102 1.851168 4 C px 14 -1.705364 1 C s 161 -1.642120 6 N py 226 1.177582 10 H s 10 -1.135727 1 C s 100 -1.139455 4 C pz 162 0.949356 6 N pz Vector 80 Occ=0.000000D+00 E= 7.214985D-01 MO Center= -4.2D-01, 6.1D-01, 1.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.988323 3 N s 155 -4.541759 6 N s 12 -3.536587 1 C py 101 -3.513673 4 C s 73 3.466526 3 N px 69 3.414297 3 N px 98 3.339767 4 C px 184 -3.162520 7 N s 97 -2.832064 4 C s 10 -2.797980 1 C s Vector 81 Occ=0.000000D+00 E= 7.235676D-01 MO Center= -3.6D-02, 6.2D-02, -2.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.395906 4 C s 14 -4.096609 1 C s 72 -3.271797 3 N s 12 3.254405 1 C py 155 2.844680 6 N s 159 2.848304 6 N s 73 -2.756315 3 N px 216 -2.362001 9 H s 190 -2.189984 7 N py 43 2.140248 2 O s Vector 82 Occ=0.000000D+00 E= 7.332216D-01 MO Center= -1.1D-01, 8.2D-01, -6.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -11.449458 4 C s 14 10.602660 1 C s 130 8.008941 5 O s 99 -7.812825 4 C py 97 -7.269045 4 C s 16 5.294899 1 C py 126 3.853342 5 O s 103 3.660647 4 C py 132 -3.637889 5 O py 10 -3.342352 1 C s Vector 83 Occ=0.000000D+00 E= 7.352680D-01 MO Center= -1.2D-01, 1.5D-01, -1.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -5.851043 3 N s 14 5.563034 1 C s 97 5.246188 4 C s 184 4.833183 7 N s 98 -4.751148 4 C px 10 3.808490 1 C s 12 -3.319459 1 C py 160 -3.318072 6 N px 43 -3.244514 2 O s 155 2.882583 6 N s Vector 84 Occ=0.000000D+00 E= 7.724781D-01 MO Center= 1.5D-01, 5.2D-01, 1.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.287151 6 N s 155 -4.149188 6 N s 101 -3.150742 4 C s 160 -2.770276 6 N px 188 2.321807 7 N s 68 -1.914306 3 N s 11 -1.706539 1 C px 226 1.556135 10 H s 151 1.548123 6 N s 72 -1.454254 3 N s Vector 85 Occ=0.000000D+00 E= 7.744392D-01 MO Center= 4.6D-01, 2.0D-01, -8.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.591051 6 N s 155 -6.038908 6 N s 101 -5.095717 4 C s 68 -3.813091 3 N s 72 -3.606429 3 N s 73 -3.015938 3 N px 11 -2.966269 1 C px 160 -2.930265 6 N px 151 2.094030 6 N s 188 2.101437 7 N s Vector 86 Occ=0.000000D+00 E= 8.191950D-01 MO Center= 5.3D-01, -5.1D-02, 8.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.783080 4 C s 188 8.243228 7 N s 159 -6.758865 6 N s 10 5.650921 1 C s 43 -5.007730 2 O s 161 4.124119 6 N py 226 -3.525704 10 H s 156 3.350304 6 N px 160 3.280652 6 N px 68 -3.146991 3 N s Vector 87 Occ=0.000000D+00 E= 8.290138D-01 MO Center= -1.9D-01, 1.3D-01, 3.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.026120 3 N s 97 -8.037111 4 C s 72 -7.687972 3 N s 159 6.636085 6 N s 160 -5.733937 6 N px 188 -4.458822 7 N s 226 4.461243 10 H s 101 -4.229322 4 C s 184 -4.234579 7 N s 155 -3.484671 6 N s Vector 88 Occ=0.000000D+00 E= 8.376332D-01 MO Center= 8.8D-02, 8.3D-02, -2.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.611680 3 N s 184 7.031189 7 N s 10 -6.071075 1 C s 188 -6.049786 7 N s 73 5.232093 3 N px 68 -5.025812 3 N s 155 4.274962 6 N s 97 -3.867187 4 C s 216 3.349358 9 H s 160 2.920991 6 N px Vector 89 Occ=0.000000D+00 E= 8.433886D-01 MO Center= 7.9D-01, -5.3D-01, 9.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.859781 7 N s 159 18.017286 6 N s 10 10.037839 1 C s 14 9.169244 1 C s 101 -7.807292 4 C s 160 -4.209943 6 N px 99 3.649717 4 C py 68 -3.579452 3 N s 155 -3.595703 6 N s 130 -3.253790 5 O s Vector 90 Occ=0.000000D+00 E= 8.576822D-01 MO Center= 7.0D-01, -1.5D-01, 2.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.985740 6 N s 188 -5.044037 7 N s 160 -2.847719 6 N px 155 -2.658451 6 N s 101 -2.574683 4 C s 97 -2.526493 4 C s 72 -2.033562 3 N s 14 2.002384 1 C s 161 -1.844148 6 N py 226 1.690133 10 H s Vector 91 Occ=0.000000D+00 E= 8.610221D-01 MO Center= -4.1D-01, -5.6D-01, 1.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.487331 7 N s 159 -9.966450 6 N s 101 8.415642 4 C s 14 -7.457955 1 C s 68 -7.306978 3 N s 184 -5.802074 7 N s 10 4.776927 1 C s 16 -3.973845 1 C py 190 3.772879 7 N py 73 -3.624599 3 N px Vector 92 Occ=0.000000D+00 E= 8.706539D-01 MO Center= -3.5D-01, -9.5D-01, -8.3D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.440412 3 N s 159 4.784761 6 N s 101 -4.623864 4 C s 14 4.303403 1 C s 188 -4.128046 7 N s 184 3.543194 7 N s 10 -3.128961 1 C s 155 -3.044072 6 N s 16 2.722211 1 C py 12 -2.255970 1 C py Vector 93 Occ=0.000000D+00 E= 9.211516D-01 MO Center= 1.2D-01, -5.2D-01, 1.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.429679 6 N s 159 -10.069642 6 N s 101 8.603112 4 C s 43 -7.593086 2 O s 16 -7.300579 1 C py 14 -6.922489 1 C s 97 -5.844510 4 C s 188 5.784811 7 N s 72 4.870067 3 N s 12 -4.776288 1 C py Vector 94 Occ=0.000000D+00 E= 9.459788D-01 MO Center= -1.3D-01, -1.1D-01, -1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.420205 7 N s 10 -9.048912 1 C s 155 -6.673305 6 N s 11 -6.149001 1 C px 68 6.030392 3 N s 12 -4.260685 1 C py 185 -4.114573 7 N px 98 3.756435 4 C px 43 -3.663492 2 O s 188 -3.427909 7 N s Vector 95 Occ=0.000000D+00 E= 9.589776D-01 MO Center= 6.4D-02, -1.6D-01, 1.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.143611 7 N s 188 -5.256400 7 N s 155 -4.367762 6 N s 43 -4.054051 2 O s 159 3.540377 6 N s 11 -3.365211 1 C px 12 -3.372691 1 C py 130 3.257823 5 O s 97 -2.481622 4 C s 161 -2.449988 6 N py Vector 96 Occ=0.000000D+00 E= 9.709336D-01 MO Center= 7.0D-01, -2.0D-01, 8.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.681886 6 N s 188 -17.576616 7 N s 155 -10.304770 6 N s 14 7.528316 1 C s 10 7.470867 1 C s 99 -7.301213 4 C py 101 -7.108328 4 C s 190 -6.712212 7 N py 130 6.147235 5 O s 68 -5.833917 3 N s Vector 97 Occ=0.000000D+00 E= 1.009126D+00 MO Center= -3.4D-01, -7.3D-01, 7.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.340631 7 N s 10 6.902443 1 C s 69 -5.394313 3 N px 97 5.256727 4 C s 68 -4.212970 3 N s 99 -4.025164 4 C py 39 -3.444679 2 O s 11 3.301131 1 C px 155 -3.216238 6 N s 159 -2.863574 6 N s Vector 98 Occ=0.000000D+00 E= 1.029417D+00 MO Center= -5.6D-02, 1.8D-01, 2.9D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.327328 1 C dyz 71 -1.117013 3 N pz 43 1.081400 2 O s 158 -1.040789 6 N pz 156 1.026694 6 N px 184 1.023324 7 N s 69 0.992189 3 N px 115 0.851813 4 C dyz 68 -0.736016 3 N s 100 0.695952 4 C pz Vector 99 Occ=0.000000D+00 E= 1.063492D+00 MO Center= -7.8D-03, 9.7D-02, 5.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.878670 2 O s 101 -5.413178 4 C s 97 -4.791898 4 C s 126 -4.416239 5 O s 99 4.368991 4 C py 39 -4.240000 2 O s 16 3.565059 1 C py 155 3.206304 6 N s 93 3.064866 4 C s 14 3.024148 1 C s Vector 100 Occ=0.000000D+00 E= 1.071886D+00 MO Center= -1.0D-01, 5.7D-01, 3.2D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -5.809850 5 O s 99 5.534041 4 C py 43 -4.962859 2 O s 126 -3.333813 5 O s 188 3.335182 7 N s 128 3.075240 5 O py 160 -2.772575 6 N px 69 2.375244 3 N px 226 2.314990 10 H s 12 -2.303246 1 C py Vector 101 Occ=0.000000D+00 E= 1.090731D+00 MO Center= -3.5D-01, -3.9D-02, -9.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.781687 7 N s 68 -4.767990 3 N s 97 4.668799 4 C s 188 4.669515 7 N s 159 -4.496304 6 N s 156 4.156511 6 N px 99 -3.958442 4 C py 11 -3.398681 1 C px 101 3.222467 4 C s 155 -2.937436 6 N s Vector 102 Occ=0.000000D+00 E= 1.102351D+00 MO Center= -7.6D-01, -8.0D-01, -1.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.360078 7 N s 101 7.399119 4 C s 159 -6.315479 6 N s 43 -5.816841 2 O s 14 -5.585694 1 C s 16 -5.413252 1 C py 184 5.324277 7 N s 11 -4.151523 1 C px 103 -3.117979 4 C py 68 -2.714262 3 N s Vector 103 Occ=0.000000D+00 E= 1.113406D+00 MO Center= -4.4D-01, -2.6D-01, -5.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.386398 7 N s 10 -7.228198 1 C s 69 4.734173 3 N px 101 -4.559433 4 C s 97 4.353460 4 C s 14 3.800193 1 C s 16 3.156998 1 C py 185 -2.861247 7 N px 11 -2.663622 1 C px 215 2.597033 9 H s Vector 104 Occ=0.000000D+00 E= 1.152613D+00 MO Center= -7.4D-01, -1.3D+00, 5.4D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.908169 2 O pz 71 1.324559 3 N pz 46 -1.205980 2 O pz 17 1.187754 1 C pz 115 0.989554 4 C dyz 100 -0.836005 4 C pz 39 0.775198 2 O s 26 0.755364 1 C dxz 188 0.709030 7 N s 104 -0.621764 4 C pz Vector 105 Occ=0.000000D+00 E= 1.181310D+00 MO Center= -4.7D-01, 7.3D-01, -6.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.333622 2 O s 184 -6.681201 7 N s 11 4.706293 1 C px 126 4.076060 5 O s 130 -3.731838 5 O s 12 3.431309 1 C py 155 2.228368 6 N s 14 2.200536 1 C s 72 2.051957 3 N s 226 -2.051967 10 H s Vector 106 Occ=0.000000D+00 E= 1.199931D+00 MO Center= -3.4D-01, -9.1D-02, -5.5D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.871749 4 C s 68 -12.311485 3 N s 155 -8.373407 6 N s 184 7.598174 7 N s 11 -6.378600 1 C px 99 -5.311139 4 C py 72 -5.240981 3 N s 69 -4.709911 3 N px 156 4.226102 6 N px 12 3.099964 1 C py Vector 107 Occ=0.000000D+00 E= 1.216866D+00 MO Center= -3.6D-02, 7.7D-01, 1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.692006 1 C s 184 -4.086506 7 N s 157 -2.705087 6 N py 188 -1.923129 7 N s 6 -1.913414 1 C s 99 1.892537 4 C py 29 -1.696141 1 C dzz 74 1.618477 3 N py 155 1.553525 6 N s 130 -1.461867 5 O s Vector 108 Occ=0.000000D+00 E= 1.224377D+00 MO Center= -2.2D-01, 1.3D+00, -1.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.852252 1 C s 68 -4.244002 3 N s 97 3.867440 4 C s 12 2.047605 1 C py 72 -1.954547 3 N s 157 -1.840930 6 N py 14 1.783777 1 C s 156 1.683095 6 N px 6 -1.553498 1 C s 129 -1.560268 5 O pz Vector 109 Occ=0.000000D+00 E= 1.248200D+00 MO Center= 6.5D-02, 1.3D+00, -6.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -4.021474 7 N s 10 3.691394 1 C s 68 -3.113488 3 N s 14 3.094871 1 C s 159 2.777808 6 N s 101 -2.701837 4 C s 184 2.707473 7 N s 126 2.682855 5 O s 157 2.523585 6 N py 39 -2.424807 2 O s Vector 110 Occ=0.000000D+00 E= 1.257144D+00 MO Center= 6.6D-03, 7.3D-01, -5.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.137866 1 C s 97 3.281063 4 C s 72 -2.959301 3 N s 101 2.472087 4 C s 155 -2.207009 6 N s 157 -2.055003 6 N py 126 -1.900304 5 O s 127 -1.694348 5 O px 12 1.654080 1 C py 6 -1.538218 1 C s Vector 111 Occ=0.000000D+00 E= 1.304209D+00 MO Center= -6.2D-01, -5.5D-02, -1.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.945191 2 O s 126 -8.799530 5 O s 97 8.672981 4 C s 159 -8.579852 6 N s 188 7.273810 7 N s 12 7.061688 1 C py 184 -5.698279 7 N s 11 5.584247 1 C px 10 -5.511018 1 C s 68 -5.354915 3 N s Vector 112 Occ=0.000000D+00 E= 1.330580D+00 MO Center= -1.1D-01, -1.7D-01, -1.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.738835 4 C s 10 -10.565659 1 C s 12 -10.025307 1 C py 39 -7.760830 2 O s 159 -6.772629 6 N s 188 6.479853 7 N s 68 6.085029 3 N s 70 -5.214894 3 N py 72 3.973638 3 N s 93 -3.618098 4 C s Vector 113 Occ=0.000000D+00 E= 1.349527D+00 MO Center= 2.3D-01, 9.6D-02, 8.0D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.840656 7 N s 10 8.335856 1 C s 157 6.796757 6 N py 159 6.214003 6 N s 126 5.265053 5 O s 99 -5.189593 4 C py 155 -4.147917 6 N s 188 -3.665164 7 N s 98 -3.315377 4 C px 186 3.314914 7 N py Vector 114 Occ=0.000000D+00 E= 1.371776D+00 MO Center= 3.1D-01, 9.4D-02, 7.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.258723 7 N s 97 4.025114 4 C s 12 3.887123 1 C py 157 -3.527630 6 N py 98 3.302091 4 C px 159 -3.067193 6 N s 69 -2.397454 3 N px 39 2.383539 2 O s 70 2.158499 3 N py 126 -2.009128 5 O s Vector 115 Occ=0.000000D+00 E= 1.412601D+00 MO Center= -2.6D-01, -1.3D+00, 9.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.144297 1 C s 39 6.090564 2 O s 184 -4.204100 7 N s 11 3.765802 1 C px 99 -3.405375 4 C py 6 -3.323539 1 C s 97 3.016382 4 C s 126 2.847932 5 O s 188 -2.586205 7 N s 206 -2.598042 8 H s Vector 116 Occ=0.000000D+00 E= 1.426527D+00 MO Center= -3.3D-01, -4.0D-01, -3.6D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.438468 1 C s 97 6.325372 4 C s 101 4.621518 4 C s 6 -4.455764 1 C s 99 4.350162 4 C py 68 4.266962 3 N s 27 -3.847864 1 C dyy 159 -3.858774 6 N s 126 -3.721791 5 O s 43 -3.596558 2 O s Vector 117 Occ=0.000000D+00 E= 1.436647D+00 MO Center= -2.1D-01, 5.9D-01, -3.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 7.741137 4 C py 97 6.930259 4 C s 126 -6.546021 5 O s 10 5.905194 1 C s 155 5.548649 6 N s 69 4.390612 3 N px 130 -4.380671 5 O s 216 4.348626 9 H s 184 -4.195074 7 N s 226 -4.027275 10 H s Vector 118 Occ=0.000000D+00 E= 1.458453D+00 MO Center= -3.3D-01, 3.9D-01, -4.6D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 8.501772 4 C py 126 -6.799317 5 O s 10 5.784745 1 C s 68 5.765243 3 N s 130 -3.518648 5 O s 156 -3.162869 6 N px 72 3.066370 3 N s 155 3.017481 6 N s 216 -2.427312 9 H s 188 -2.363094 7 N s Vector 119 Occ=0.000000D+00 E= 1.505698D+00 MO Center= -3.0D-01, 1.9D-01, -3.3D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.268177 5 O s 155 -8.741196 6 N s 99 -8.207073 4 C py 184 7.773929 7 N s 159 -6.680876 6 N s 98 4.276286 4 C px 156 3.281882 6 N px 11 -2.816150 1 C px 12 -2.687604 1 C py 128 -2.696564 5 O py Vector 120 Occ=0.000000D+00 E= 1.528603D+00 MO Center= 1.3D-01, 2.1D-01, 6.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.578167 4 C s 72 -4.800166 3 N s 93 -4.687275 4 C s 101 4.369443 4 C s 114 -3.843876 4 C dyy 156 -3.770065 6 N px 111 -3.619542 4 C dxx 157 3.405612 6 N py 10 3.316553 1 C s 98 -3.314540 4 C px Vector 121 Occ=0.000000D+00 E= 1.562521D+00 MO Center= -2.2D-01, 3.6D-01, -3.0D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.635571 6 N s 126 -6.959821 5 O s 70 -6.511072 3 N py 101 -5.685981 4 C s 188 -5.485791 7 N s 11 4.732338 1 C px 93 4.565582 4 C s 39 4.325712 2 O s 14 3.842287 1 C s 111 3.760986 4 C dxx Vector 122 Occ=0.000000D+00 E= 1.576685D+00 MO Center= -4.6D-02, 3.6D-01, -1.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.149636 4 C s 10 8.530264 1 C s 68 -8.319734 3 N s 72 -7.005205 3 N s 99 -6.446313 4 C py 69 -5.618034 3 N px 159 -4.549889 6 N s 126 4.307456 5 O s 73 -4.271471 3 N px 188 4.053476 7 N s Vector 123 Occ=0.000000D+00 E= 1.577402D+00 MO Center= -2.8D-01, -2.6D-01, 1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.449652 1 C s 14 4.995921 1 C s 101 -3.421837 4 C s 24 -2.903378 1 C dxx 72 -2.884841 3 N s 70 -2.762922 3 N py 43 -2.536874 2 O s 6 -2.383120 1 C s 159 2.345570 6 N s 126 -2.329205 5 O s Vector 124 Occ=0.000000D+00 E= 1.587777D+00 MO Center= 1.9D-01, -3.5D-01, 5.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.742528 4 C s 68 -8.906180 3 N s 99 -8.404807 4 C py 155 -6.990367 6 N s 72 -6.318418 3 N s 156 6.020268 6 N px 69 -5.611594 3 N px 10 5.378437 1 C s 126 4.309553 5 O s 14 3.399104 1 C s Vector 125 Occ=0.000000D+00 E= 1.605534D+00 MO Center= 1.1D-01, 3.5D-01, -4.4D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.512003 4 C s 99 -6.648453 4 C py 155 -6.325349 6 N s 156 6.334195 6 N px 126 5.678338 5 O s 10 -5.359085 1 C s 188 5.110988 7 N s 159 -5.026415 6 N s 160 4.468183 6 N px 225 -4.305553 10 H s Vector 126 Occ=0.000000D+00 E= 1.646221D+00 MO Center= 4.8D-02, 9.1D-03, 2.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.307204 3 N s 184 -5.888645 7 N s 155 -5.656706 6 N s 69 5.154835 3 N px 11 4.036224 1 C px 126 -3.944418 5 O s 99 3.338271 4 C py 156 3.338254 6 N px 188 -3.294889 7 N s 215 3.186990 9 H s Vector 127 Occ=0.000000D+00 E= 1.719973D+00 MO Center= 6.1D-01, 1.1D-01, 9.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.569115 3 N s 99 1.575970 4 C py 184 -1.567327 7 N s 202 1.552508 7 N dyz 97 -1.521173 4 C s 126 -1.502583 5 O s 173 1.498070 6 N dyz 155 1.342092 6 N s 171 1.336143 6 N dxz 70 -1.272823 3 N py Vector 128 Occ=0.000000D+00 E= 1.745044D+00 MO Center= -1.5D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.158567 3 N s 12 -6.372469 1 C py 69 5.471298 3 N px 10 -4.161196 1 C s 39 -4.092280 2 O s 184 4.003131 7 N s 72 3.534332 3 N s 156 -3.297132 6 N px 155 3.021125 6 N s 215 2.851568 9 H s Vector 129 Occ=0.000000D+00 E= 1.828042D+00 MO Center= 1.7D-01, 2.8D-01, 2.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.395621 3 N s 97 -7.929944 4 C s 10 -5.136553 1 C s 159 4.431583 6 N s 70 -3.274325 3 N py 98 -3.045560 4 C px 155 3.018651 6 N s 184 2.966937 7 N s 69 2.585510 3 N px 188 -2.540537 7 N s Vector 130 Occ=0.000000D+00 E= 1.848582D+00 MO Center= -5.2D-01, -2.7D-01, -1.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.588697 7 N s 155 1.543772 6 N s 97 -1.328750 4 C s 113 1.170248 4 C dxz 55 -1.098995 2 O dxz 142 -1.066617 5 O dxz 159 0.991070 6 N s 101 -0.921986 4 C s 188 -0.812591 7 N s 26 0.764474 1 C dxz Vector 131 Occ=0.000000D+00 E= 1.884356D+00 MO Center= 2.4D-02, 3.5D-02, 2.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.157327 7 N s 10 -9.508261 1 C s 68 6.205924 3 N s 14 -5.843999 1 C s 69 5.143497 3 N px 101 4.934112 4 C s 11 -4.897719 1 C px 12 -3.992716 1 C py 185 -3.970414 7 N px 72 3.926737 3 N s Vector 132 Occ=0.000000D+00 E= 1.935552D+00 MO Center= 3.3D-01, -5.0D-01, 1.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.299006 7 N s 155 -8.405113 6 N s 186 5.919776 7 N py 157 5.197618 6 N py 97 4.534148 4 C s 99 -4.411459 4 C py 10 -4.378337 1 C s 68 -4.204428 3 N s 180 -3.634137 7 N s 14 3.426331 1 C s Vector 133 Occ=0.000000D+00 E= 1.956878D+00 MO Center= -1.3D-01, 1.3D-01, 1.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.278466 3 N s 155 4.617497 6 N s 87 -2.819864 3 N dzz 184 2.830828 7 N s 12 -2.731673 1 C py 72 -2.592677 3 N s 97 -2.356844 4 C s 215 -2.256750 9 H s 64 -2.209005 3 N s 27 -2.017988 1 C dyy Vector 134 Occ=0.000000D+00 E= 2.010082D+00 MO Center= 1.5D-01, 5.4D-02, 1.2D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -10.617576 7 N s 155 10.508402 6 N s 11 4.998022 1 C px 185 4.175397 7 N px 68 3.395848 3 N s 98 -2.735484 4 C px 156 -2.721502 6 N px 101 2.104784 4 C s 97 -2.086662 4 C s 99 1.974871 4 C py Vector 135 Occ=0.000000D+00 E= 2.021597D+00 MO Center= -5.0D-02, -1.7D-01, 4.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.483040 6 N s 184 -3.192950 7 N s 188 -3.002337 7 N s 11 2.742437 1 C px 68 2.605784 3 N s 185 2.399370 7 N px 157 1.768116 6 N py 186 1.644974 7 N py 98 -1.430373 4 C px 156 -1.371470 6 N px Vector 136 Occ=0.000000D+00 E= 2.031429D+00 MO Center= 4.0D-01, 1.9D-01, 6.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 17.304081 6 N s 159 -13.161392 6 N s 188 7.656845 7 N s 68 -6.896537 3 N s 101 5.795150 4 C s 72 4.722048 3 N s 184 -4.451426 7 N s 14 -4.292086 1 C s 225 -3.998871 10 H s 161 3.645380 6 N py Vector 137 Occ=0.000000D+00 E= 2.050313D+00 MO Center= -5.0D-01, -1.0D+00, 9.4D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.239580 6 N s 159 -2.887995 6 N s 28 2.283092 1 C dyz 184 1.995308 7 N s 57 1.671399 2 O dyz 188 1.625072 7 N s 73 1.418996 3 N px 26 1.354872 1 C dxz 160 1.350509 6 N px 84 -1.303869 3 N dxz Vector 138 Occ=0.000000D+00 E= 2.113497D+00 MO Center= 1.5D-01, -4.0D-01, 6.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.576546 3 N s 10 -4.724442 1 C s 99 3.628226 4 C py 157 -3.172094 6 N py 186 -2.905437 7 N py 159 -2.869864 6 N s 184 2.740484 7 N s 201 -2.677872 7 N dyy 155 2.559880 6 N s 185 -2.539187 7 N px Vector 139 Occ=0.000000D+00 E= 2.145355D+00 MO Center= -3.3D-02, 9.5D-04, 2.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.669364 9 H s 72 5.711589 3 N s 39 -5.531835 2 O s 159 5.433968 6 N s 188 -5.282085 7 N s 225 4.559254 10 H s 114 4.475226 4 C dyy 126 -3.750448 5 O s 82 -3.730655 3 N dxx 184 3.598550 7 N s Vector 140 Occ=0.000000D+00 E= 2.173889D+00 MO Center= -2.0D-01, -4.8D-01, 4.6D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.571821 2 O s 184 5.574466 7 N s 114 4.457254 4 C dyy 205 -4.411201 8 H s 225 3.467120 10 H s 68 3.312398 3 N s 40 3.134933 2 O px 27 -2.975823 1 C dyy 126 -2.723640 5 O s 25 -2.645641 1 C dxy Vector 141 Occ=0.000000D+00 E= 2.208812D+00 MO Center= 2.2D-01, -7.4D-01, 1.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.611554 7 N s 188 -8.225428 7 N s 155 -6.437716 6 N s 159 4.338614 6 N s 25 4.046569 1 C dxy 68 -3.979461 3 N s 180 -3.621416 7 N s 14 3.442486 1 C s 203 -2.982921 7 N dzz 198 -2.891625 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.228884D+00 MO Center= -1.6D-01, 1.5D+00, -5.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 3.002304 4 C dyz 184 -2.424211 7 N s 144 2.038927 5 O dyz 155 1.935800 6 N s 159 -1.351279 6 N s 129 -1.295293 5 O pz 188 1.089778 7 N s 101 1.046169 4 C s 225 -0.983464 10 H s 12 0.950292 1 C py Vector 143 Occ=0.000000D+00 E= 2.243734D+00 MO Center= 3.4D-01, -1.6D-01, 9.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.518824 7 N s 184 -5.183429 7 N s 215 3.208316 9 H s 14 -3.073009 1 C s 130 -2.598133 5 O s 12 -2.584039 1 C py 43 -2.536567 2 O s 225 2.533400 10 H s 99 2.203720 4 C py 198 2.196433 7 N dxx Vector 144 Occ=0.000000D+00 E= 2.380931D+00 MO Center= 1.2D-01, 5.0D-01, -2.8D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.423179 6 N s 225 -4.779148 10 H s 188 -4.578262 7 N s 215 4.372827 9 H s 155 -4.334009 6 N s 72 -4.166073 3 N s 112 3.799471 4 C dxy 169 3.818115 6 N dxx 82 -3.522449 3 N dxx 151 3.337925 6 N s Vector 145 Occ=0.000000D+00 E= 2.395531D+00 MO Center= -4.2D-01, -1.0D+00, 3.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 5.559790 8 H s 159 4.937196 6 N s 155 -4.905672 6 N s 39 -4.652643 2 O s 188 -3.780309 7 N s 215 -3.445826 9 H s 68 -3.195884 3 N s 70 2.848139 3 N py 69 -2.751665 3 N px 10 2.374853 1 C s Vector 146 Occ=0.000000D+00 E= 2.542261D+00 MO Center= -2.4D-01, -1.0D+00, 8.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.609288 2 O s 12 4.034658 1 C py 225 -3.804609 10 H s 41 3.405609 2 O py 156 2.631791 6 N px 11 2.585929 1 C px 157 2.476092 6 N py 27 -2.463468 1 C dyy 6 -2.429609 1 C s 40 2.357304 2 O px Vector 147 Occ=0.000000D+00 E= 2.596051D+00 MO Center= -4.2D-01, -1.2D+00, 7.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.207834 2 O s 25 -4.114016 1 C dxy 12 3.080330 1 C py 14 2.213467 1 C s 205 -2.202308 8 H s 184 2.174770 7 N s 41 2.087394 2 O py 24 -2.004745 1 C dxx 68 -1.775220 3 N s 6 -1.722305 1 C s Vector 148 Occ=0.000000D+00 E= 2.667669D+00 MO Center= 4.2D-02, 1.3D+00, -7.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.121497 4 C dxy 159 -3.688625 6 N s 25 2.935979 1 C dxy 188 2.948123 7 N s 126 2.572744 5 O s 14 -2.290879 1 C s 155 2.275556 6 N s 101 2.234548 4 C s 39 -1.973937 2 O s 172 -1.867444 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.714316D+00 MO Center= -2.6D-01, 1.9D+00, -1.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.047902 5 O s 99 -7.449239 4 C py 128 -6.244142 5 O py 39 -6.088817 2 O s 184 4.986973 7 N s 93 -4.626789 4 C s 12 -4.575640 1 C py 155 -4.481761 6 N s 114 -4.135300 4 C dyy 97 -3.421131 4 C s Vector 150 Occ=0.000000D+00 E= 2.806173D+00 MO Center= -6.3D-01, -1.8D+00, 1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.492339 4 C s 68 -4.489792 3 N s 14 -4.308241 1 C s 16 -4.131857 1 C py 39 3.514327 2 O s 43 -3.437757 2 O s 188 2.950669 7 N s 10 2.836675 1 C s 159 -2.451468 6 N s 72 2.404068 3 N s Vector 151 Occ=0.000000D+00 E= 2.889559D+00 MO Center= -2.5D-01, -6.0D-01, 4.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.700714 1 C pz 5 -1.195419 1 C pz 73 -0.924232 3 N px 160 -0.895033 6 N px 10 0.805515 1 C s 216 -0.740161 9 H s 226 0.735406 10 H s 96 0.724449 4 C pz 13 -0.673457 1 C pz 69 -0.600595 3 N px Vector 152 Occ=0.000000D+00 E= 2.912940D+00 MO Center= -1.8D-01, 7.9D-01, -7.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.722113 4 C pz 92 -1.174347 4 C pz 100 -0.817078 4 C pz 9 -0.755596 1 C pz 144 0.618380 5 O dyz 160 -0.606222 6 N px 68 0.586383 3 N s 5 0.509788 1 C pz 101 -0.442921 4 C s 226 0.437607 10 H s Vector 153 Occ=0.000000D+00 E= 3.072009D+00 MO Center= -4.2D-03, 5.2D-01, -2.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.686628 3 N px 184 4.693554 7 N s 215 4.616632 9 H s 225 -4.498216 10 H s 159 -4.005263 6 N s 156 3.850682 6 N px 188 2.570841 7 N s 11 -2.314267 1 C px 72 2.309225 3 N s 14 -2.114010 1 C s Vector 154 Occ=0.000000D+00 E= 3.196559D+00 MO Center= -5.7D-01, 5.8D-01, -1.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.368606 5 O s 39 5.240527 2 O s 43 -3.240284 2 O s 143 -2.180411 5 O dyy 99 -2.140424 4 C py 140 -2.050026 5 O dxx 145 -2.033660 5 O dzz 130 -1.870875 5 O s 184 -1.794208 7 N s 155 -1.729939 6 N s Vector 155 Occ=0.000000D+00 E= 3.228367D+00 MO Center= -5.4D-01, -1.4D-01, -4.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.613041 5 O s 39 -6.499143 2 O s 12 -3.186843 1 C py 159 2.600297 6 N s 69 2.152229 3 N px 114 -2.130732 4 C dyy 188 -2.132754 7 N s 72 2.006466 3 N s 53 1.890055 2 O dxx 99 -1.878830 4 C py Vector 156 Occ=0.000000D+00 E= 3.248597D+00 MO Center= -2.4D-01, 2.1D-02, -4.0D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.939475 5 O s 39 -2.568059 2 O s 99 -2.415288 4 C py 69 -2.330640 3 N px 72 -2.174826 3 N s 155 -1.932666 6 N s 68 -1.871675 3 N s 114 1.613781 4 C dyy 184 1.618385 7 N s 215 -1.579730 9 H s Vector 157 Occ=0.000000D+00 E= 3.272129D+00 MO Center= -1.9D-01, 1.4D-01, -3.8D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.270290 7 N s 126 -5.157916 5 O s 39 4.802618 2 O s 99 4.595121 4 C py 155 3.960825 6 N s 72 3.505204 3 N s 69 3.305040 3 N px 68 2.870454 3 N s 114 -2.617129 4 C dyy 157 -2.624316 6 N py Vector 158 Occ=0.000000D+00 E= 3.285888D+00 MO Center= -2.0D-01, 1.1D-01, -2.8D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.962032 5 O s 184 1.926580 7 N s 156 1.342170 6 N px 225 -1.297461 10 H s 99 -1.272810 4 C py 22 -1.203504 1 C dyz 155 -1.112149 6 N s 68 -0.990622 3 N s 107 -0.980775 4 C dxz 11 -0.858753 1 C px Vector 159 Occ=0.000000D+00 E= 3.336882D+00 MO Center= -1.8D-01, 4.1D-01, -3.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.317808 7 N s 39 -2.108860 2 O s 155 -1.925022 6 N s 99 -1.672141 4 C py 68 -1.588060 3 N s 11 -1.574340 1 C px 126 1.540055 5 O s 157 1.387044 6 N py 107 1.310864 4 C dxz 156 1.184418 6 N px Vector 160 Occ=0.000000D+00 E= 3.400260D+00 MO Center= -2.8D-01, 4.5D-01, -5.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.361562 4 C s 68 -3.864968 3 N s 155 -3.209068 6 N s 99 -3.145452 4 C py 184 2.952913 7 N s 10 -2.327833 1 C s 11 -1.990618 1 C px 159 -1.536420 6 N s 130 1.488307 5 O s 95 1.445885 4 C py Vector 161 Occ=0.000000D+00 E= 3.441541D+00 MO Center= -1.8D-01, 5.1D-01, -3.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.492540 4 C dyz 115 -1.326141 4 C dyz 22 0.891764 1 C dyz 28 -0.860405 1 C dyz 26 -0.761313 1 C dxz 112 0.644194 4 C dxy 106 -0.588389 4 C dxy 20 0.564322 1 C dxz 155 0.514814 6 N s 25 0.480042 1 C dxy Vector 162 Occ=0.000000D+00 E= 3.445138D+00 MO Center= -1.2D-01, -1.3D-01, 1.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.593897 7 N s 10 4.405390 1 C s 126 -3.527708 5 O s 155 2.849702 6 N s 39 2.097611 2 O s 11 2.003183 1 C px 159 -1.986257 6 N s 99 1.797422 4 C py 12 1.736244 1 C py 101 1.686027 4 C s Vector 163 Occ=0.000000D+00 E= 3.464910D+00 MO Center= -2.4D-01, 2.7D-01, -4.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.800167 6 N s 97 -3.125853 4 C s 156 -2.505296 6 N px 98 -1.791057 4 C px 112 1.727046 4 C dxy 10 -1.672432 1 C s 225 1.636256 10 H s 99 1.602163 4 C py 25 1.473093 1 C dxy 126 -1.428643 5 O s Vector 164 Occ=0.000000D+00 E= 3.530842D+00 MO Center= -2.3D-01, 4.7D-01, -5.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.863003 3 N s 97 -2.702234 4 C s 112 -2.527165 4 C dxy 69 2.359463 3 N px 94 2.114174 4 C px 99 2.082810 4 C py 98 2.069935 4 C px 70 1.765225 3 N py 27 -1.608654 1 C dyy 39 1.471179 2 O s Vector 165 Occ=0.000000D+00 E= 3.571239D+00 MO Center= 6.9D-03, 1.6D-01, 9.7D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.936193 3 N s 155 3.814631 6 N s 69 3.273277 3 N px 10 -3.079357 1 C s 215 2.845959 9 H s 68 2.709345 3 N s 126 -2.669958 5 O s 99 2.324009 4 C py 112 -2.134221 4 C dxy 184 -1.947583 7 N s Vector 166 Occ=0.000000D+00 E= 3.616271D+00 MO Center= -1.5D-01, -3.0D-01, 3.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.311035 1 C s 97 -3.433910 4 C s 70 2.952676 3 N py 99 2.183219 4 C py 215 1.910983 9 H s 12 1.588888 1 C py 7 -1.536929 1 C px 184 1.443278 7 N s 69 1.407780 3 N px 25 -1.315347 1 C dxy Vector 167 Occ=0.000000D+00 E= 3.664440D+00 MO Center= 1.1D-01, -1.7D-01, 6.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.138117 2 O s 184 -5.084072 7 N s 159 4.025443 6 N s 126 -3.517897 5 O s 188 -3.363903 7 N s 155 3.288112 6 N s 25 -3.173850 1 C dxy 12 3.050269 1 C py 10 2.946337 1 C s 185 2.360836 7 N px Vector 168 Occ=0.000000D+00 E= 3.677020D+00 MO Center= 5.9D-02, 6.0D-02, 1.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.553754 1 C s 184 -3.672150 7 N s 188 -2.980523 7 N s 159 2.922654 6 N s 39 2.608024 2 O s 126 -2.473727 5 O s 155 2.306932 6 N s 12 2.100380 1 C py 185 1.580504 7 N px 99 1.564700 4 C py Vector 169 Occ=0.000000D+00 E= 3.698143D+00 MO Center= -3.2D-01, 3.0D-02, -4.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.154402 2 O s 10 -2.683931 1 C s 126 2.146939 5 O s 8 1.974007 1 C py 95 -1.659208 4 C py 25 -1.630187 1 C dxy 215 1.566218 9 H s 68 -1.552444 3 N s 97 -1.400313 4 C s 85 -1.294485 3 N dyy Vector 170 Occ=0.000000D+00 E= 3.758585D+00 MO Center= -2.9D-01, -2.6D+00, 2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.169956 8 H pz 159 -0.876421 6 N s 188 0.761149 7 N s 213 -0.700628 8 H pz 25 0.661387 1 C dxy 39 -0.660694 2 O s 12 -0.548471 1 C py 190 0.528810 7 N py 26 0.459498 1 C dxz 16 -0.403060 1 C py Vector 171 Occ=0.000000D+00 E= 3.791164D+00 MO Center= -1.9D-01, 3.5D-01, -2.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -1.990075 6 N s 97 1.901048 4 C s 159 -1.393996 6 N s 99 -1.373586 4 C py 156 1.286329 6 N px 126 1.242599 5 O s 184 1.187434 7 N s 25 1.048827 1 C dxy 68 -0.890766 3 N s 10 0.809595 1 C s Vector 172 Occ=0.000000D+00 E= 3.833310D+00 MO Center= -2.8D-01, 3.1D-02, -2.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.588612 3 N s 99 4.580326 4 C py 97 -4.507893 4 C s 69 4.067263 3 N px 126 -4.033673 5 O s 155 3.984650 6 N s 10 -3.576377 1 C s 72 3.338820 3 N s 156 -2.353286 6 N px 12 -2.248287 1 C py Vector 173 Occ=0.000000D+00 E= 3.926447D+00 MO Center= 3.2D-01, 3.7D-01, 2.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.546885 7 N s 97 2.865365 4 C s 39 -2.835475 2 O s 12 -2.250441 1 C py 10 -2.206102 1 C s 188 2.034401 7 N s 111 -1.829666 4 C dxx 112 -1.670202 4 C dxy 93 -1.659911 4 C s 226 -1.636452 10 H s Vector 174 Occ=0.000000D+00 E= 3.964091D+00 MO Center= 1.0D+00, -1.7D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.218508 4 C s 99 -1.689592 4 C py 155 -1.529150 6 N s 126 1.288888 5 O s 156 1.228679 6 N px 68 -1.216594 3 N s 183 -1.119525 7 N pz 72 -1.071269 3 N s 69 -1.026382 3 N px 157 1.010017 6 N py Vector 175 Occ=0.000000D+00 E= 4.035118D+00 MO Center= -3.5D-01, -1.6D+00, 1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.597143 3 N s 184 -3.049187 7 N s 155 2.835435 6 N s 99 2.226101 4 C py 12 -2.013135 1 C py 11 1.995645 1 C px 70 -1.927993 3 N py 69 1.813872 3 N px 188 -1.801275 7 N s 97 -1.566042 4 C s Vector 176 Occ=0.000000D+00 E= 4.052329D+00 MO Center= -4.2D-01, 7.1D-02, -2.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.695784 1 C dxy 39 -1.386329 2 O s 68 1.340843 3 N s 216 1.344150 9 H s 73 1.270192 3 N px 71 1.075284 3 N pz 69 1.066478 3 N px 12 -0.999986 1 C py 226 -0.954264 10 H s 67 -0.826142 3 N pz Vector 177 Occ=0.000000D+00 E= 4.070363D+00 MO Center= -4.2D-01, -1.3D-01, -1.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.319510 1 C dxy 10 1.942157 1 C s 68 -1.751375 3 N s 97 1.702996 4 C s 39 -1.499249 2 O s 155 -1.461212 6 N s 72 -1.318687 3 N s 226 -1.320204 10 H s 99 -1.309163 4 C py 14 1.243363 1 C s Vector 178 Occ=0.000000D+00 E= 4.099456D+00 MO Center= 8.0D-01, 1.4D-01, 1.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.594750 3 N s 155 1.539692 6 N s 156 -1.399612 6 N px 12 -1.367632 1 C py 98 -1.327074 4 C px 99 1.286597 4 C py 158 -1.250017 6 N pz 39 -1.210864 2 O s 126 -1.163347 5 O s 154 1.071667 6 N pz Vector 179 Occ=0.000000D+00 E= 4.127394D+00 MO Center= 2.7D-01, 1.6D-01, 3.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.186422 7 N s 157 2.639704 6 N py 39 -2.154650 2 O s 12 -1.933651 1 C py 98 -1.849363 4 C px 70 -1.472409 3 N py 186 1.376142 7 N py 25 1.308397 1 C dxy 82 -1.230711 3 N dxx 215 1.138786 9 H s Vector 180 Occ=0.000000D+00 E= 4.172200D+00 MO Center= -4.5D-01, -9.5D-01, 7.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 3.818566 4 C py 68 3.783399 3 N s 184 -3.474913 7 N s 155 3.338825 6 N s 159 3.203418 6 N s 126 -3.132561 5 O s 97 -2.921387 4 C s 188 -2.522699 7 N s 72 2.104909 3 N s 11 1.871311 1 C px Vector 181 Occ=0.000000D+00 E= 4.219947D+00 MO Center= 4.5D-01, 1.6D-01, 7.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.807183 6 N s 68 3.265859 3 N s 93 -2.063642 4 C s 184 2.066005 7 N s 114 -2.014785 4 C dyy 111 -1.911988 4 C dxx 69 1.869639 3 N px 101 1.866851 4 C s 156 -1.874790 6 N px 159 -1.802839 6 N s Vector 182 Occ=0.000000D+00 E= 4.312881D+00 MO Center= -2.8D-02, -4.5D-01, 7.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.052661 3 N s 97 -3.539425 4 C s 69 2.741540 3 N px 70 -2.506105 3 N py 11 2.445183 1 C px 39 2.313445 2 O s 155 2.248010 6 N s 10 -2.103612 1 C s 72 1.952344 3 N s 98 -1.882705 4 C px Vector 183 Occ=0.000000D+00 E= 4.322895D+00 MO Center= -3.9D-01, 2.0D-01, -3.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.691530 4 C s 68 -4.113436 3 N s 114 3.161245 4 C dyy 156 3.097461 6 N px 69 -3.015601 3 N px 99 -2.753599 4 C py 155 -2.759127 6 N s 184 -2.104606 7 N s 11 1.817661 1 C px 39 1.606140 2 O s Vector 184 Occ=0.000000D+00 E= 4.868774D+00 MO Center= 1.1D-01, -5.4D-02, 3.8D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.302848 3 N dyz 184 -0.976256 7 N s 167 0.909492 6 N dyz 86 -0.897981 3 N dyz 196 0.827501 7 N dyz 173 -0.782938 6 N dyz 194 0.729084 7 N dxz 202 -0.695207 7 N dyz 11 0.647453 1 C px 200 -0.566461 7 N dxz Vector 185 Occ=0.000000D+00 E= 4.906181D+00 MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.168467 6 N dxz 184 -1.115404 7 N s 167 -1.019014 6 N dyz 194 1.005002 7 N dxz 171 -0.874107 6 N dxz 155 -0.780618 6 N s 200 -0.754300 7 N dxz 173 0.697158 6 N dyz 6 0.627951 1 C s 98 0.613214 4 C px Vector 186 Occ=0.000000D+00 E= 4.914285D+00 MO Center= 6.4D-01, -5.7D-01, 1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.548685 7 N s 6 -3.117779 1 C s 24 -2.518711 1 C dxx 27 -2.014203 1 C dyy 185 -1.940489 7 N px 68 -1.861792 3 N s 181 -1.867974 7 N px 198 1.660478 7 N dxx 7 -1.650206 1 C px 10 1.583842 1 C s Vector 187 Occ=0.000000D+00 E= 4.951043D+00 MO Center= 6.4D-01, -6.3D-01, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.583715 7 N dyz 202 -1.218474 7 N dyz 10 -0.877165 1 C s 194 -0.786261 7 N dxz 80 -0.647539 3 N dyz 86 0.638845 3 N dyz 200 0.543821 7 N dxz 28 0.532819 1 C dyz 68 0.505845 3 N s 187 -0.465885 7 N pz Vector 188 Occ=0.000000D+00 E= 4.973646D+00 MO Center= 1.3D-01, 9.7D-02, 2.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.170644 4 C s 10 2.947152 1 C s 155 2.607300 6 N s 184 -2.373618 7 N s 93 1.523709 4 C s 66 -1.330484 3 N py 95 -1.227082 4 C py 157 -1.190861 6 N py 83 -1.158202 3 N dxy 6 -1.136552 1 C s Vector 189 Occ=0.000000D+00 E= 5.001550D+00 MO Center= 1.7D-01, 2.9D-01, 2.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.555448 1 C s 167 1.164308 6 N dyz 97 -1.097901 4 C s 80 -0.989428 3 N dyz 173 -0.956590 6 N dyz 86 0.821323 3 N dyz 84 0.697969 3 N dxz 78 -0.690974 3 N dxz 225 -0.662786 10 H s 165 0.658858 6 N dxz Vector 190 Occ=0.000000D+00 E= 5.032506D+00 MO Center= -7.3D-01, -7.5D-02, -8.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.529918 3 N dxz 84 -1.412872 3 N dxz 184 -1.174072 7 N s 10 1.124326 1 C s 68 -1.065665 3 N s 69 -0.895916 3 N px 80 -0.693669 3 N dyz 86 0.611850 3 N dyz 39 -0.583809 2 O s 159 -0.585917 6 N s Vector 191 Occ=0.000000D+00 E= 5.072334D+00 MO Center= 6.0D-01, 2.2D-02, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.360593 6 N dxz 171 -1.268663 6 N dxz 10 1.218003 1 C s 68 -1.098652 3 N s 184 -1.028560 7 N s 200 0.998222 7 N dxz 194 -0.987075 7 N dxz 26 0.674534 1 C dxz 155 -0.631277 6 N s 97 0.600746 4 C s Vector 192 Occ=0.000000D+00 E= 5.091048D+00 MO Center= 1.5D-01, 3.4D-01, 1.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.189350 3 N s 184 3.709148 7 N s 97 -2.609383 4 C s 188 -2.386403 7 N s 157 2.260688 6 N py 10 -2.222525 1 C s 159 2.190853 6 N s 186 1.850107 7 N py 126 1.533320 5 O s 155 -1.442256 6 N s Vector 193 Occ=0.000000D+00 E= 5.109215D+00 MO Center= -6.8D-01, -1.3D+00, 4.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.251427 2 O pz 155 -1.219063 6 N s 34 -1.015483 2 O pz 10 0.936053 1 C s 42 -0.803452 2 O pz 188 -0.740629 7 N s 84 -0.712292 3 N dxz 78 0.695537 3 N dxz 184 -0.645433 7 N s 25 0.565706 1 C dxy Vector 194 Occ=0.000000D+00 E= 5.121866D+00 MO Center= -1.8D-01, 1.8D-01, -2.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.509457 7 N s 10 2.398868 1 C s 155 -1.732912 6 N s 215 1.664212 9 H s 65 1.170444 3 N px 82 -1.082312 3 N dxx 25 0.965287 1 C dxy 69 0.942042 3 N px 6 -0.879531 1 C s 97 0.841888 4 C s Vector 195 Occ=0.000000D+00 E= 5.154295D+00 MO Center= 6.6D-01, 1.2D-01, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.464666 3 N s 170 2.194138 6 N dxy 157 -1.968169 6 N py 155 -1.883915 6 N s 101 -1.750377 4 C s 126 -1.754054 5 O s 14 1.666186 1 C s 39 1.558043 2 O s 98 1.506228 4 C px 93 1.398320 4 C s Vector 196 Occ=0.000000D+00 E= 5.206275D+00 MO Center= -2.7D-01, 2.1D+00, -1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.449381 5 O pz 121 -1.171807 5 O pz 129 -0.856674 5 O pz 184 -0.841030 7 N s 68 -0.799248 3 N s 133 0.497664 5 O pz 171 0.475333 6 N dxz 104 -0.469320 4 C pz 155 0.468361 6 N s 84 -0.404404 3 N dxz Vector 197 Occ=0.000000D+00 E= 5.228190D+00 MO Center= 1.3D-01, 1.2D-01, 2.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.570916 7 N s 68 1.982799 3 N s 126 1.978263 5 O s 12 -1.874285 1 C py 170 -1.851608 6 N dxy 185 -1.731769 7 N px 83 -1.657290 3 N dxy 199 -1.482513 7 N dxy 99 -1.424294 4 C py 6 -1.346766 1 C s Vector 198 Occ=0.000000D+00 E= 5.276176D+00 MO Center= 7.1D-01, -2.0D-01, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.842039 6 N s 184 -5.790822 7 N s 186 -2.387311 7 N py 39 1.957676 2 O s 12 1.933142 1 C py 159 -1.819259 6 N s 11 1.720012 1 C px 199 1.611626 7 N dxy 193 -1.327780 7 N dxy 185 1.206490 7 N px Vector 199 Occ=0.000000D+00 E= 5.297044D+00 MO Center= -4.6D-01, -4.2D-02, -5.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.704975 6 N s 188 -3.487934 7 N s 101 -3.297782 4 C s 68 -3.182973 3 N s 155 -3.052160 6 N s 83 -2.903094 3 N dxy 14 2.831054 1 C s 99 -2.104936 4 C py 93 2.009486 4 C s 186 1.598563 7 N py Vector 200 Occ=0.000000D+00 E= 5.327444D+00 MO Center= 5.8D-01, 2.0D-01, 9.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.413058 6 N s 184 -2.220864 7 N s 99 1.880855 4 C py 126 -1.431829 5 O s 156 -1.245084 6 N px 130 -1.020308 5 O s 98 -1.000276 4 C px 186 -0.984556 7 N py 170 -0.961300 6 N dxy 112 0.933350 4 C dxy Vector 201 Occ=0.000000D+00 E= 5.392372D+00 MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.115803 7 N s 10 1.960272 1 C s 159 1.579468 6 N s 14 1.377766 1 C s 216 -1.181293 9 H s 101 -1.115890 4 C s 6 -1.106618 1 C s 85 1.105954 3 N dyy 98 -1.073547 4 C px 123 -1.077446 5 O px Vector 202 Occ=0.000000D+00 E= 5.591901D+00 MO Center= 7.9D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.588035 7 N s 155 -3.802818 6 N s 159 2.942824 6 N s 188 -2.653523 7 N s 25 2.638928 1 C dxy 180 -1.912309 7 N s 97 -1.763485 4 C s 101 -1.720238 4 C s 225 1.683005 10 H s 203 -1.473810 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.750165D+00 MO Center= 1.9D-02, 3.0D-01, -6.5D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.725400 7 N s 159 -2.590926 6 N s 215 2.437100 9 H s 72 2.418929 3 N s 112 -2.324520 4 C dxy 65 1.753375 3 N px 225 -1.724038 10 H s 152 1.712586 6 N px 69 1.465929 3 N px 68 -1.428043 3 N s Vector 204 Occ=0.000000D+00 E= 5.792566D+00 MO Center= 2.6D-01, 1.9D-01, 4.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.021394 4 C s 114 -1.654555 4 C dyy 126 1.426749 5 O s 156 1.407714 6 N px 99 -1.383969 4 C py 12 1.174724 1 C py 82 1.155914 3 N dxx 159 -1.161459 6 N s 226 -1.108331 10 H s 160 1.090097 6 N px Vector 205 Occ=0.000000D+00 E= 5.796203D+00 MO Center= -3.6D-01, -9.5D-01, 6.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.139692 7 N s 112 -2.082480 4 C dxy 68 1.932386 3 N s 69 1.651598 3 N px 10 -1.557122 1 C s 12 -1.521127 1 C py 25 -1.476040 1 C dxy 159 -1.422589 6 N s 72 1.415357 3 N s 36 1.398591 2 O px Vector 206 Occ=0.000000D+00 E= 5.960784D+00 MO Center= -1.4D-01, -5.7D-01, 5.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.584098 6 N s 27 -2.126796 1 C dyy 68 1.710913 3 N s 7 1.627991 1 C px 112 1.457975 4 C dxy 11 1.418846 1 C px 114 -1.402088 4 C dyy 184 -1.400866 7 N s 72 1.329626 3 N s 170 1.329108 6 N dxy Vector 207 Occ=0.000000D+00 E= 5.992168D+00 MO Center= -7.9D-02, 3.3D-01, -2.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.701381 3 N s 215 -3.249170 9 H s 225 2.817516 10 H s 155 -2.449542 6 N s 82 2.138783 3 N dxx 170 -1.718934 6 N dxy 159 1.572391 6 N s 156 -1.512854 6 N px 221 -1.490621 9 H px 72 -1.422401 3 N s Vector 208 Occ=0.000000D+00 E= 6.282306D+00 MO Center= -5.9D-01, -1.4D+00, 7.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.503833 1 C dxy 37 -1.992877 2 O py 8 -1.573305 1 C py 27 1.425778 1 C dyy 54 -1.327053 2 O dxy 93 1.243369 4 C s 7 -1.227279 1 C px 155 -1.196594 6 N s 101 -1.174204 4 C s 33 1.129421 2 O py Vector 209 Occ=0.000000D+00 E= 6.612800D+00 MO Center= -3.0D-01, 1.7D+00, -1.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.518284 4 C dyy 95 2.874766 4 C py 124 2.382899 5 O py 93 2.075721 4 C s 25 -1.766925 1 C dxy 143 -1.703571 5 O dyy 155 -1.664868 6 N s 126 -1.622888 5 O s 112 -1.543062 4 C dxy 128 1.479386 5 O py Vector 210 Occ=0.000000D+00 E= 6.842347D+00 MO Center= -4.2D-01, 1.8D+00, -1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.716966 5 O dxz 142 -0.893660 5 O dxz 49 0.537951 2 O dxz 113 0.437226 4 C dxz 138 0.400179 5 O dyz 51 -0.344455 2 O dyz 55 -0.314915 2 O dxz 134 -0.257938 5 O dxx 139 0.228746 5 O dzz 144 -0.211651 5 O dyz Vector 211 Occ=0.000000D+00 E= 6.865213D+00 MO Center= -8.4D-01, -1.6D+00, 3.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.538489 2 O dxz 55 -0.926668 2 O dxz 136 -0.678273 5 O dxz 51 -0.574983 2 O dyz 52 0.430173 2 O dzz 142 0.363973 5 O dxz 48 0.356926 2 O dxy 57 0.355494 2 O dyz 47 -0.350165 2 O dxx 25 0.309463 1 C dxy Vector 212 Occ=0.000000D+00 E= 6.910346D+00 MO Center= -3.4D-01, 2.4D+00, -2.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.413625 4 C dyy 126 -0.995267 5 O s 134 -0.924657 5 O dxx 95 0.883797 4 C py 112 -0.871655 4 C dxy 139 0.869790 5 O dzz 99 0.678610 4 C py 93 0.674435 4 C s 124 0.655858 5 O py 159 0.645885 6 N s Vector 213 Occ=0.000000D+00 E= 6.932003D+00 MO Center= -9.1D-01, -2.1D+00, 7.2D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.770767 2 O dyz 57 -1.195607 2 O dyz 49 0.803235 2 O dxz 28 -0.619081 1 C dyz 55 -0.533776 2 O dxz 26 -0.434163 1 C dxz 42 -0.345265 2 O pz 48 -0.276746 2 O dxy 68 -0.271880 3 N s 215 0.263436 9 H s Vector 214 Occ=0.000000D+00 E= 7.087879D+00 MO Center= -3.4D-01, 2.4D+00, -2.1D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.927215 5 O dyz 144 -1.431510 5 O dyz 115 -1.035643 4 C dyz 129 0.530767 5 O pz 136 -0.342878 5 O dxz 135 -0.328559 5 O dxy 171 0.265527 6 N dxz 142 0.256354 5 O dxz 141 0.251119 5 O dxy 84 -0.238189 3 N dxz Vector 215 Occ=0.000000D+00 E= 7.179171D+00 MO Center= -9.0D-01, -2.0D+00, 7.1D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.531689 2 O s 40 1.865343 2 O px 27 -1.647719 1 C dyy 205 -1.593791 8 H s 184 1.420213 7 N s 25 1.028294 1 C dxy 47 -1.029376 2 O dxx 6 -1.013903 1 C s 159 -0.944104 6 N s 58 -0.906002 2 O dzz Vector 216 Occ=0.000000D+00 E= 7.294155D+00 MO Center= -6.9D-01, -4.4D-01, -3.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.149515 2 O s 126 3.081077 5 O s 41 1.480781 2 O py 159 -1.473007 6 N s 128 -1.436638 5 O py 24 -1.367123 1 C dxx 114 -1.282628 4 C dyy 111 -1.258959 4 C dxx 6 -1.165492 1 C s 25 -1.122177 1 C dxy Vector 217 Occ=0.000000D+00 E= 7.308334D+00 MO Center= -3.3D-01, 2.4D+00, -2.2D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.648110 4 C dxy 135 -1.803467 5 O dxy 141 1.717071 5 O dxy 127 -0.993374 5 O px 184 -0.896449 7 N s 151 0.673443 6 N s 159 0.649588 6 N s 111 -0.635408 4 C dxx 64 -0.591323 3 N s 39 -0.569100 2 O s Vector 218 Occ=0.000000D+00 E= 7.360109D+00 MO Center= -6.0D-01, 2.3D-01, -7.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.938218 5 O s 39 5.419105 2 O s 99 2.767837 4 C py 114 2.670931 4 C dyy 128 2.538436 5 O py 12 2.517527 1 C py 184 -1.666750 7 N s 93 1.493493 4 C s 24 -1.450548 1 C dxx 6 -1.334470 1 C s Vector 219 Occ=0.000000D+00 E= 7.444132D+00 MO Center= -8.9D-01, -1.8D+00, 5.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.135961 7 N s 126 2.915243 5 O s 159 -2.685031 6 N s 101 2.554021 4 C s 41 -2.468766 2 O py 54 -2.237884 2 O dxy 11 -2.223268 1 C px 14 -2.197355 1 C s 184 2.065217 7 N s 48 1.937623 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.781988D+00 MO Center= -2.8D-01, -7.8D-01, 5.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.187147 1 C s 6 5.571675 1 C s 97 3.518062 4 C s 18 -3.080690 1 C dxx 23 -3.081617 1 C dzz 21 -3.046273 1 C dyy 24 -2.958386 1 C dxx 27 -2.935099 1 C dyy 29 -2.893797 1 C dzz 2 -1.755265 1 C s Vector 221 Occ=0.000000D+00 E= 8.874368D+00 MO Center= -1.3D-01, 1.1D+00, -9.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.051975 4 C s 93 5.456525 4 C s 159 -3.567979 6 N s 114 -3.204640 4 C dyy 188 3.094337 7 N s 108 -3.058458 4 C dyy 110 -3.018287 4 C dzz 105 -2.988968 4 C dxx 116 -2.844431 4 C dzz 111 -2.790591 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273106D+01 MO Center= 1.0D+00, -2.1D-01, 1.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.176528 7 N s 155 -5.946973 6 N s 188 -5.028055 7 N s 180 4.912684 7 N s 159 4.480821 6 N s 151 -3.851520 6 N s 14 2.728521 1 C s 197 -2.502786 7 N dzz 192 -2.489519 7 N dxx 195 -2.429894 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281383D+01 MO Center= -9.6D-01, 1.6D-01, -1.5D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.660157 3 N s 64 6.407863 3 N s 81 -3.269195 3 N dzz 79 -3.221977 3 N dyy 76 -3.193112 3 N dxx 82 -3.042840 3 N dxx 85 -2.949511 3 N dyy 87 -2.802975 3 N dzz 72 -2.002903 3 N s 60 -1.879527 3 N s Vector 224 Occ=0.000000D+00 E= 1.288157D+01 MO Center= 1.0D+00, 3.7D-02, 1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.278086 6 N s 151 5.213790 6 N s 180 4.598161 7 N s 184 3.900269 7 N s 166 -2.544084 6 N dyy 168 -2.500332 6 N dzz 163 -2.459536 6 N dxx 172 -2.168997 6 N dyy 195 -2.127786 7 N dyy 169 -2.098684 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.767210D+01 MO Center= -8.6D-01, -1.6D+00, 3.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.166255 2 O s 39 6.131499 2 O s 47 -3.109985 2 O dxx 50 -3.101937 2 O dyy 52 -3.116016 2 O dzz 122 2.841069 5 O s 56 -2.635429 2 O dyy 58 -2.613630 2 O dzz 43 -2.594402 2 O s 53 -2.603767 2 O dxx Vector 226 Occ=0.000000D+00 E= 1.777519D+01 MO Center= -4.2D-01, 1.8D+00, -1.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.950357 5 O s 122 6.929306 5 O s 39 -3.262440 2 O s 137 -3.122939 5 O dyy 134 -3.101887 5 O dxx 139 -3.108659 5 O dzz 99 -3.012619 4 C py 140 -2.770649 5 O dxx 145 -2.757234 5 O dzz 155 -2.698012 6 N s Vector 227 Occ=0.000000D+00 E= 3.578966D+01 MO Center= -1.1D-01, 1.1D+00, -9.4D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.337318 4 C s 93 5.078223 4 C s 89 -4.493219 4 C s 159 -4.025668 6 N s 111 -3.347282 4 C dxx 116 -3.336664 4 C dzz 188 3.308592 7 N s 114 -3.256466 4 C dyy 110 -2.831368 4 C dzz 105 -2.739420 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.587221D+01 MO Center= -2.8D-01, -8.6D-01, 5.9D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.755493 1 C s 6 5.241300 1 C s 2 -4.504729 1 C s 97 3.778621 4 C s 29 -3.314974 1 C dzz 27 -3.211920 1 C dyy 24 -3.135063 1 C dxx 23 -2.841238 1 C dzz 18 -2.725185 1 C dxx 21 -2.710451 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.024175D+01 MO Center= 7.2D-01, -3.5D-01, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.916035 7 N s 180 4.259859 7 N s 188 -3.723111 7 N s 176 -3.543141 7 N s 68 3.261092 3 N s 155 3.124605 6 N s 151 2.596072 6 N s 201 -2.202497 7 N dyy 203 -2.140605 7 N dzz 175 2.109214 7 N s Vector 230 Occ=0.000000D+00 E= 5.117656D+01 MO Center= 7.8D-01, 5.7D-02, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.304507 6 N s 184 -6.927500 7 N s 188 5.292162 7 N s 159 -4.948240 6 N s 68 3.800670 3 N s 147 -3.264388 6 N s 151 3.192715 6 N s 180 -2.741780 7 N s 101 2.679939 4 C s 14 -2.650485 1 C s Vector 231 Occ=0.000000D+00 E= 5.133303D+01 MO Center= -4.4D-01, 2.7D-01, -7.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.135913 3 N s 155 -4.269035 6 N s 64 4.164122 3 N s 60 -3.878025 3 N s 159 3.840267 6 N s 82 -2.921380 3 N dxx 72 -2.849278 3 N s 85 -2.745753 3 N dyy 87 -2.555285 3 N dzz 151 -2.494782 6 N s Vector 232 Occ=0.000000D+00 E= 6.706708D+01 MO Center= -5.8D-01, 6.3D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.732646 5 O s 122 3.989221 5 O s 39 3.595870 2 O s 118 -3.380489 5 O s 35 3.347119 2 O s 31 -2.725504 2 O s 117 2.115672 5 O s 140 -1.990211 5 O dxx 145 -1.987091 5 O dzz 43 -1.966614 2 O s Vector 233 Occ=0.000000D+00 E= 6.741599D+01 MO Center= -7.0D-01, -3.5D-01, -4.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.872490 2 O s 126 -5.847138 5 O s 35 3.985905 2 O s 31 -3.408381 2 O s 184 -3.062496 7 N s 122 -3.041093 5 O s 118 2.738746 5 O s 99 2.706000 4 C py 155 2.557892 6 N s 30 2.121864 2 O s center of mass -------------- x = -0.19733520 y = 0.11073536 z = 0.00741696 moments of inertia (a.u.) ------------------ 796.532497795719 -70.372768744645 -27.838524347144 -70.372768744645 248.314223587809 57.542999749852 -27.838524347144 57.542999749852 1026.909216908839 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.055317 5.097480 5.097480 -10.250278 1 0 1 0 -1.296441 -2.727111 -2.727111 4.157781 1 0 0 1 0.152954 -0.223282 -0.223282 0.599518 2 2 0 0 -25.457761 -80.649891 -80.649891 135.842021 2 1 1 0 2.338792 -17.939202 -17.939202 38.217196 2 1 0 1 -0.021736 -7.477192 -7.477192 14.932648 2 0 2 0 -33.218767 -221.960574 -221.960574 410.702381 2 0 1 1 -0.001673 15.084552 15.084552 -30.170776 2 0 0 2 -30.132911 -17.456869 -17.456869 4.780828 Line search: step= 1.00 grad=-1.1D-04 hess= 1.0D-04 energy= -392.708978 mode=downhill new step= 0.54 predicted energy= -392.708999 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 18 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.29385537 -0.97482870 0.07152103 2 O 8.0000 -0.92565731 -2.14880118 0.09107102 3 N 7.0000 -0.99919701 0.16804809 -0.15567176 4 C 6.0000 -0.10127343 1.24389783 -0.10579761 5 O 8.0000 -0.33929763 2.41970867 -0.22955960 6 N 7.0000 1.08258010 0.60275244 0.13684640 7 N 7.0000 0.96362189 -0.77736359 0.23180935 8 H 1.0000 -0.27776790 -2.83173367 0.29679527 9 H 1.0000 -1.99783105 0.26460220 -0.20927468 10 H 1.0000 1.98768361 1.03396603 0.13990939 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.7349034354 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -10.2976699817 4.1622496867 0.7648661680 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 1947.2 Time prior to 1st pass: 1947.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7087545002 -6.95D+02 2.44D-04 1.66D-03 1954.2 d= 0,ls=0.0,diis 2 -392.7089883156 -2.34D-04 4.04D-05 4.00D-05 1961.3 d= 0,ls=0.0,diis 3 -392.7089982104 -9.89D-06 7.59D-06 2.04D-06 1968.1 d= 0,ls=0.0,diis 4 -392.7089984284 -2.18D-07 3.38D-06 1.86D-06 1975.0 Total DFT energy = -392.708998428363 One electron energy = -1134.569371130968 Coulomb energy = 488.948680686561 Exchange-Corr. energy = -49.823211419352 Nuclear repulsion energy = 302.734903435396 Numeric. integr. density = 51.999986971946 Total iterative time = 27.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970466D+01 MO Center= -9.3D-01, -2.1D+00, 9.1D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553998 2 O s 31 0.464393 2 O s 39 0.025228 2 O s Vector 2 Occ=2.000000D+00 E=-1.960251D+01 MO Center= -3.4D-01, 2.4D+00, -2.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553996 5 O s 118 0.464457 5 O s 126 0.029892 5 O s Vector 3 Occ=2.000000D+00 E=-1.482354D+01 MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560328 6 N s 147 0.458883 6 N s 155 0.039457 6 N s Vector 4 Occ=2.000000D+00 E=-1.481980D+01 MO Center= -1.0D+00, 1.7D-01, -1.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560310 3 N s 60 0.458892 3 N s 68 0.038030 3 N s Vector 5 Occ=2.000000D+00 E=-1.479228D+01 MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560345 7 N s 176 0.458862 7 N s 184 0.041033 7 N s 188 -0.029060 7 N s Vector 6 Occ=2.000000D+00 E=-1.069547D+01 MO Center= -2.9D-01, -9.7D-01, 7.2D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566484 1 C s 2 0.453218 1 C s 10 0.069572 1 C s 6 0.028133 1 C s Vector 7 Occ=2.000000D+00 E=-1.069104D+01 MO Center= -1.0D-01, 1.2D+00, -1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566501 4 C s 89 0.453286 4 C s 97 0.068688 4 C s 93 0.026724 4 C s Vector 8 Occ=2.000000D+00 E=-1.260387D+00 MO Center= -4.7D-01, -1.4D+00, 8.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.404878 2 O s 39 0.249478 2 O s 6 0.212160 1 C s 64 0.153722 3 N s 180 0.142263 7 N s 31 -0.138167 2 O s 151 0.128026 6 N s 10 0.097579 1 C s 93 0.091675 4 C s 2 -0.088505 1 C s Vector 9 Occ=2.000000D+00 E=-1.209509D+00 MO Center= -1.2D-01, 1.6D-01, -2.6D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.273357 2 O s 151 -0.229038 6 N s 122 -0.226121 5 O s 93 -0.210331 4 C s 39 0.198713 2 O s 126 -0.172941 5 O s 64 -0.164665 3 N s 180 -0.129643 7 N s 97 -0.095178 4 C s 31 -0.093397 2 O s Vector 10 Occ=2.000000D+00 E=-1.147597D+00 MO Center= -3.0D-02, 1.2D+00, -8.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.395639 5 O s 126 0.263903 5 O s 180 -0.198878 7 N s 151 -0.164310 6 N s 118 -0.136266 5 O s 35 0.126227 2 O s 93 0.113919 4 C s 95 0.113841 4 C py 91 0.096578 4 C py 6 -0.090279 1 C s Vector 11 Occ=2.000000D+00 E=-1.047979D+00 MO Center= -3.3D-01, 1.2D-01, -3.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.418517 3 N s 151 -0.235622 6 N s 68 0.183869 3 N s 180 -0.174562 7 N s 60 -0.143904 3 N s 155 -0.123025 6 N s 184 -0.096879 7 N s 59 -0.092706 3 N s 147 0.082931 6 N s 7 -0.075036 1 C px Vector 12 Occ=2.000000D+00 E=-9.398621D-01 MO Center= 5.3D-01, 2.5D-03, 9.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.302445 6 N s 180 -0.297118 7 N s 6 -0.217062 1 C s 122 -0.139474 5 O s 155 0.139483 6 N s 93 0.135267 4 C s 184 -0.119612 7 N s 35 0.112363 2 O s 147 -0.101557 6 N s 176 0.100240 7 N s Vector 13 Occ=2.000000D+00 E=-7.757190D-01 MO Center= -2.1D-01, -4.0D-01, 2.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.212060 4 C s 37 -0.179616 2 O py 66 0.155217 3 N py 6 -0.138951 1 C s 152 -0.138751 6 N px 7 0.130319 1 C px 33 -0.120990 2 O py 41 -0.118068 2 O py 225 -0.115810 10 H s 151 -0.114856 6 N s Vector 14 Occ=2.000000D+00 E=-7.556947D-01 MO Center= -2.9D-01, -1.5D-01, 4.5D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.236183 1 C s 180 -0.168065 7 N s 65 0.157864 3 N px 93 0.153908 4 C s 215 -0.145485 9 H s 37 0.139505 2 O py 64 -0.139503 3 N s 152 -0.130600 6 N px 68 -0.114070 3 N s 153 0.113232 6 N py Vector 15 Occ=2.000000D+00 E=-6.628133D-01 MO Center= -2.9D-01, -4.3D-01, 2.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.198568 1 C py 66 -0.158068 3 N py 93 -0.150830 4 C s 182 0.146338 7 N py 153 -0.141953 6 N py 37 -0.130600 2 O py 4 0.128809 1 C py 65 0.128276 3 N px 126 0.123300 5 O s 122 0.118608 5 O s Vector 16 Occ=2.000000D+00 E=-6.346016D-01 MO Center= -1.1D-01, -6.4D-01, 6.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.212274 2 O py 153 -0.163701 6 N py 66 0.145042 3 N py 33 0.142702 2 O py 41 0.141451 2 O py 205 -0.133698 8 H s 8 -0.123311 1 C py 93 0.113014 4 C s 94 -0.112931 4 C px 149 -0.107333 6 N py Vector 17 Occ=2.000000D+00 E=-6.024896D-01 MO Center= -9.7D-04, 2.6D-01, -1.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.192675 6 N px 65 0.174810 3 N px 225 0.143032 10 H s 215 -0.133165 9 H s 148 0.129645 6 N px 94 -0.128927 4 C px 9 -0.123019 1 C pz 96 -0.119382 4 C pz 61 0.116632 3 N px 67 -0.101260 3 N pz Vector 18 Occ=2.000000D+00 E=-5.902739D-01 MO Center= -8.8D-02, 4.3D-02, 9.5D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.144627 6 N px 9 0.143887 1 C pz 94 -0.143833 4 C px 67 0.140725 3 N pz 65 0.133042 3 N px 38 0.131712 2 O pz 154 0.121927 6 N pz 42 0.112786 2 O pz 71 0.112023 3 N pz 183 0.110551 7 N pz Vector 19 Occ=2.000000D+00 E=-5.335411D-01 MO Center= -5.0D-01, 7.8D-01, -1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.265359 5 O s 124 0.253514 5 O py 36 0.218599 2 O px 122 0.207421 5 O s 120 0.179558 5 O py 95 -0.176281 4 C py 40 0.169835 2 O px 128 0.161566 5 O py 32 0.149055 2 O px 93 -0.146215 4 C s Vector 20 Occ=2.000000D+00 E=-5.121055D-01 MO Center= -4.1D-01, -3.5D-01, -1.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.266823 2 O pz 42 0.231043 2 O pz 34 0.178601 2 O pz 96 -0.159325 4 C pz 39 -0.117620 2 O s 125 -0.117489 5 O pz 124 -0.116549 5 O py 154 -0.106669 6 N pz 36 0.103023 2 O px 129 -0.101793 5 O pz Vector 21 Occ=2.000000D+00 E=-5.108813D-01 MO Center= -4.5D-01, -4.1D-01, 2.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.254503 2 O px 40 0.202690 2 O px 32 0.173081 2 O px 39 -0.166686 2 O s 124 -0.147948 5 O py 38 -0.131560 2 O pz 42 -0.120518 2 O pz 126 -0.121093 5 O s 95 0.113454 4 C py 35 -0.109090 2 O s Vector 22 Occ=2.000000D+00 E=-4.297658D-01 MO Center= 2.2D-01, 3.9D-01, 3.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 183 -0.224428 7 N pz 125 0.219537 5 O pz 129 0.186054 5 O pz 187 -0.184796 7 N pz 154 -0.183660 6 N pz 38 0.155658 2 O pz 158 -0.155328 6 N pz 121 0.146988 5 O pz 179 -0.145509 7 N pz 42 0.142966 2 O pz Vector 23 Occ=2.000000D+00 E=-4.261358D-01 MO Center= 7.7D-01, -2.9D-01, 1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.254405 7 N px 180 0.251490 7 N s 185 0.215533 7 N px 184 0.211372 7 N s 177 0.178481 7 N px 182 -0.173489 7 N py 186 -0.152287 7 N py 6 -0.140067 1 C s 123 0.129730 5 O px 151 -0.128668 6 N s Vector 24 Occ=2.000000D+00 E=-3.945230D-01 MO Center= -5.2D-01, 9.6D-02, -7.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.324116 3 N pz 71 0.299125 3 N pz 63 0.208369 3 N pz 154 -0.173488 6 N pz 38 -0.171764 2 O pz 42 -0.161613 2 O pz 158 -0.159847 6 N pz 125 -0.132393 5 O pz 34 -0.114905 2 O pz 129 -0.115026 5 O pz Vector 25 Occ=2.000000D+00 E=-3.571971D-01 MO Center= -1.2D-01, 1.6D+00, -1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.362246 5 O px 127 0.329421 5 O px 119 0.245891 5 O px 184 -0.146229 7 N s 159 -0.144664 6 N s 112 0.142628 4 C dxy 66 0.127982 3 N py 182 0.108589 7 N py 153 -0.094431 6 N py 152 0.090320 6 N px Vector 26 Occ=2.000000D+00 E=-2.908553D-01 MO Center= 3.1D-01, 2.9D-01, 5.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.245821 6 N pz 154 0.236910 6 N pz 183 -0.227975 7 N pz 187 -0.224396 7 N pz 125 -0.214172 5 O pz 129 -0.198712 5 O pz 9 -0.164191 1 C pz 13 -0.155871 1 C pz 150 0.154739 6 N pz 179 -0.150206 7 N pz Vector 27 Occ=0.000000D+00 E=-1.163894D-02 MO Center= -7.0D-01, -2.3D+00, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.842865 4 C s 207 -1.716036 8 H s 188 1.543877 7 N s 16 -1.477730 1 C py 14 -1.428920 1 C s 72 1.228123 3 N s 217 -0.967799 9 H s 103 -0.610316 4 C py 73 -0.441418 3 N px 227 -0.443598 10 H s Vector 28 Occ=0.000000D+00 E= 6.579356D-03 MO Center= 2.7D-01, -3.9D-01, 1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.592401 8 H s 227 -1.480247 10 H s 217 -1.322992 9 H s 16 1.061686 1 C py 188 0.983052 7 N s 160 0.691888 6 N px 161 0.518966 6 N py 226 -0.516310 10 H s 73 -0.482494 3 N px 130 0.453520 5 O s Vector 29 Occ=0.000000D+00 E= 1.170184D-02 MO Center= 2.0D-01, 4.5D-01, -5.9D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.161027 9 H s 227 -2.156778 10 H s 188 1.942642 7 N s 14 -1.602572 1 C s 101 1.529156 4 C s 160 1.496209 6 N px 73 1.453094 3 N px 159 -1.437322 6 N s 16 -0.949581 1 C py 216 0.715311 9 H s Vector 30 Occ=0.000000D+00 E= 4.129081D-02 MO Center= -2.7D-01, -4.0D-01, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.577077 1 C pz 73 1.046185 3 N px 104 0.962447 4 C pz 160 0.761182 6 N px 101 -0.677242 4 C s 75 -0.647043 3 N pz 216 0.614692 9 H s 16 0.546508 1 C py 72 0.542492 3 N s 10 -0.481336 1 C s Vector 31 Occ=0.000000D+00 E= 5.150038D-02 MO Center= -1.2D-01, -2.2D-02, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.341886 1 C s 101 5.005895 4 C s 72 -3.394155 3 N s 188 -3.139043 7 N s 97 1.881959 4 C s 10 1.818925 1 C s 217 -1.636687 9 H s 227 -1.590587 10 H s 159 -1.495024 6 N s 130 -1.397139 5 O s Vector 32 Occ=0.000000D+00 E= 5.991082D-02 MO Center= -1.1D+00, 9.1D-01, -1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -3.699836 4 C py 101 3.558955 4 C s 16 -3.004393 1 C py 159 -2.623338 6 N s 72 -2.318100 3 N s 15 -2.250415 1 C px 130 2.187543 5 O s 43 -2.074533 2 O s 207 -1.938699 8 H s 10 1.432952 1 C s Vector 33 Occ=0.000000D+00 E= 6.221303D-02 MO Center= 3.7D-01, -4.0D-01, 1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.965894 7 N s 15 -4.365817 1 C px 159 -2.818106 6 N s 72 -2.255391 3 N s 16 2.053667 1 C py 101 1.784336 4 C s 102 1.726802 4 C px 217 -1.638262 9 H s 130 -1.497364 5 O s 207 1.277389 8 H s Vector 34 Occ=0.000000D+00 E= 6.976565D-02 MO Center= 2.1D-01, -4.0D-01, 1.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.896527 1 C s 101 0.864087 4 C s 72 -0.744185 3 N s 13 -0.671600 1 C pz 191 0.546993 7 N pz 159 -0.476278 6 N s 187 0.369451 7 N pz 217 -0.350114 9 H s 9 -0.324265 1 C pz 97 0.323154 4 C s Vector 35 Occ=0.000000D+00 E= 8.349146D-02 MO Center= -3.5D-01, 3.7D-01, -6.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.981346 1 C pz 104 -1.673064 4 C pz 101 -0.913326 4 C s 159 0.861090 6 N s 160 -0.833495 6 N px 191 -0.726189 7 N pz 14 0.498505 1 C s 100 0.486791 4 C pz 73 -0.482389 3 N px 188 -0.452960 7 N s Vector 36 Occ=0.000000D+00 E= 9.092342D-02 MO Center= -2.7D-01, 9.1D-01, -1.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.907017 4 C pz 17 -0.978504 1 C pz 162 -0.786582 6 N pz 159 0.780812 6 N s 16 -0.750133 1 C py 188 -0.694388 7 N s 133 -0.668554 5 O pz 72 0.639468 3 N s 14 0.630437 1 C s 103 0.603068 4 C py Vector 37 Occ=0.000000D+00 E= 9.650390D-02 MO Center= -2.7D-04, -7.6D-01, 1.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.071118 7 N s 72 6.706228 3 N s 14 5.183959 1 C s 159 4.463501 6 N s 16 -4.417991 1 C py 101 -3.803792 4 C s 207 -3.693141 8 H s 103 3.455402 4 C py 43 -3.044061 2 O s 102 2.963342 4 C px Vector 38 Occ=0.000000D+00 E= 1.089876D-01 MO Center= -1.6D-01, 9.4D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.492442 6 N s 14 8.336537 1 C s 101 -7.645387 4 C s 102 -6.484693 4 C px 72 -3.492316 3 N s 217 -3.088345 9 H s 227 3.095238 10 H s 103 3.011201 4 C py 188 -2.634548 7 N s 15 -2.413734 1 C px Vector 39 Occ=0.000000D+00 E= 1.177895D-01 MO Center= 8.7D-02, -9.8D-01, 1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.285827 4 C s 14 -17.485273 1 C s 188 11.950479 7 N s 16 -10.654262 1 C py 159 -8.620789 6 N s 103 -7.830826 4 C py 207 -3.218453 8 H s 74 -2.795045 3 N py 190 2.734071 7 N py 161 2.620911 6 N py Vector 40 Occ=0.000000D+00 E= 1.363065D-01 MO Center= 4.5D-02, 1.4D-01, -1.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.818827 1 C s 16 1.838798 1 C py 72 -1.549926 3 N s 101 -1.445774 4 C s 75 -1.407071 3 N pz 159 1.408529 6 N s 97 1.306341 4 C s 10 1.202473 1 C s 217 -1.046510 9 H s 73 -1.037123 3 N px Vector 41 Occ=0.000000D+00 E= 1.392429D-01 MO Center= -2.4D+00, 2.1D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.494108 6 N s 14 9.313341 1 C s 101 -7.421300 4 C s 16 7.161424 1 C py 188 -5.977151 7 N s 73 -5.893685 3 N px 217 -4.806244 9 H s 72 -4.427828 3 N s 103 3.432647 4 C py 160 -2.830654 6 N px Vector 42 Occ=0.000000D+00 E= 1.441794D-01 MO Center= 1.0D+00, 4.2D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.952856 7 N s 159 7.344749 6 N s 14 -6.481499 1 C s 161 -5.400299 6 N py 190 -4.077792 7 N py 101 3.810770 4 C s 160 -3.469093 6 N px 72 -2.663468 3 N s 227 2.380324 10 H s 74 -1.833138 3 N py Vector 43 Occ=0.000000D+00 E= 1.534520D-01 MO Center= 1.7D+00, 5.4D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.655555 7 N s 159 -6.295669 6 N s 160 -4.437056 6 N px 190 3.920426 7 N py 227 3.485791 10 H s 73 -3.344144 3 N px 101 -3.326222 4 C s 161 2.371396 6 N py 97 -1.895254 4 C s 216 -1.772419 9 H s Vector 44 Occ=0.000000D+00 E= 1.728949D-01 MO Center= -3.7D-01, -1.2D+00, -4.8D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.884925 4 C s 16 -12.232225 1 C py 14 -9.668000 1 C s 159 -6.673516 6 N s 10 5.258426 1 C s 103 -5.179621 4 C py 188 4.714474 7 N s 207 -4.039421 8 H s 190 3.673770 7 N py 160 -2.545183 6 N px Vector 45 Occ=0.000000D+00 E= 1.853931D-01 MO Center= 3.6D-01, -5.4D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -3.607310 4 C s 97 3.285387 4 C s 15 2.635816 1 C px 188 2.615774 7 N s 189 -2.363706 7 N px 103 2.294937 4 C py 72 2.083372 3 N s 160 2.082755 6 N px 190 2.055214 7 N py 43 1.976369 2 O s Vector 46 Occ=0.000000D+00 E= 1.999632D-01 MO Center= 7.6D-02, 3.9D-01, -5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.789882 4 C s 14 -3.496874 1 C s 159 -2.502307 6 N s 16 -2.480944 1 C py 162 2.203273 6 N pz 75 2.069772 3 N pz 104 -1.779258 4 C pz 103 -1.761078 4 C py 10 -1.086389 1 C s 97 0.923553 4 C s Vector 47 Occ=0.000000D+00 E= 2.005942D-01 MO Center= -1.6D-01, -5.8D-02, 6.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.467582 4 C s 72 -7.742521 3 N s 159 -7.190667 6 N s 16 -6.689592 1 C py 14 -5.353420 1 C s 97 5.093952 4 C s 103 -4.648627 4 C py 188 2.288013 7 N s 73 -2.077581 3 N px 190 2.024702 7 N py Vector 48 Occ=0.000000D+00 E= 2.076699D-01 MO Center= 6.6D-01, -8.0D-01, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.794168 7 N pz 162 -2.188424 6 N pz 14 -1.396435 1 C s 16 -1.108022 1 C py 17 -1.011111 1 C pz 101 0.994638 4 C s 75 0.830019 3 N pz 159 0.784756 6 N s 46 -0.689425 2 O pz 189 -0.632912 7 N px Vector 49 Occ=0.000000D+00 E= 2.180403D-01 MO Center= 1.5D-01, -1.0D+00, -3.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.396952 1 C s 72 -8.599127 3 N s 16 5.729029 1 C py 188 -4.158005 7 N s 10 3.867086 1 C s 97 3.731459 4 C s 101 -3.114899 4 C s 206 2.958648 8 H s 159 -2.765192 6 N s 43 -1.892113 2 O s Vector 50 Occ=0.000000D+00 E= 2.296286D-01 MO Center= -5.1D-01, 8.7D-02, -4.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.570658 1 C s 16 5.504572 1 C py 74 5.432660 3 N py 15 -3.840534 1 C px 102 3.507026 4 C px 101 -3.369824 4 C s 190 -3.035320 7 N py 160 2.860113 6 N px 159 -2.418551 6 N s 161 -2.252891 6 N py Vector 51 Occ=0.000000D+00 E= 2.420714D-01 MO Center= -2.0D-01, -4.8D-01, -8.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.317779 6 N s 101 -10.729719 4 C s 14 8.051727 1 C s 72 -7.832868 3 N s 16 6.734691 1 C py 190 -5.843697 7 N py 188 -4.225161 7 N s 74 3.924269 3 N py 15 -3.546332 1 C px 226 -3.494638 10 H s Vector 52 Occ=0.000000D+00 E= 2.481485D-01 MO Center= -1.1D-01, -9.2D-01, 4.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.499470 1 C s 16 8.043110 1 C py 101 -7.766576 4 C s 161 6.248812 6 N py 188 5.988926 7 N s 10 5.752324 1 C s 72 -5.644833 3 N s 159 -4.433305 6 N s 73 -2.990248 3 N px 97 2.745207 4 C s Vector 53 Occ=0.000000D+00 E= 2.506750D-01 MO Center= -6.2D-01, -1.1D+00, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.573361 6 N s 101 -4.359408 4 C s 14 3.844070 1 C s 16 2.991523 1 C py 188 -2.921589 7 N s 190 -2.381453 7 N py 72 -2.367342 3 N s 17 2.322793 1 C pz 46 -2.007986 2 O pz 191 -1.527756 7 N pz Vector 54 Occ=0.000000D+00 E= 2.702623D-01 MO Center= -6.0D-02, 2.3D-01, -9.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.986329 1 C s 159 6.450865 6 N s 188 -6.151501 7 N s 73 -4.640109 3 N px 216 -4.166414 9 H s 10 3.723307 1 C s 74 3.700468 3 N py 226 -3.686523 10 H s 101 -2.871026 4 C s 97 2.332584 4 C s Vector 55 Occ=0.000000D+00 E= 2.823405D-01 MO Center= -1.7D-02, 2.5D-01, -7.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -10.992248 7 N s 14 10.300321 1 C s 101 -8.940670 4 C s 226 4.544177 10 H s 74 4.185962 3 N py 160 -4.096502 6 N px 43 -4.027153 2 O s 73 4.029425 3 N px 216 3.743319 9 H s 161 -3.672549 6 N py Vector 56 Occ=0.000000D+00 E= 2.929489D-01 MO Center= -3.1D-02, -2.9D-03, -2.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.594497 7 N s 72 -11.724507 3 N s 161 8.843191 6 N py 159 -8.562141 6 N s 216 6.471189 9 H s 73 5.879240 3 N px 101 -5.061770 4 C s 190 4.906335 7 N py 102 -4.643030 4 C px 14 4.425427 1 C s Vector 57 Occ=0.000000D+00 E= 3.039782D-01 MO Center= -5.8D-01, -4.3D-01, -2.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.337277 6 N s 188 -6.181631 7 N s 72 5.176465 3 N s 101 -4.290754 4 C s 160 -3.769971 6 N px 16 -2.711692 1 C py 45 -2.629859 2 O py 206 -2.389895 8 H s 189 2.269854 7 N px 130 -2.251034 5 O s Vector 58 Occ=0.000000D+00 E= 3.172318D-01 MO Center= 1.6D-01, 4.9D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.291629 7 N s 159 -14.644405 6 N s 190 8.300518 7 N py 101 -6.780427 4 C s 14 5.422401 1 C s 206 3.909252 8 H s 103 3.746845 4 C py 161 3.548415 6 N py 160 -3.327547 6 N px 97 -3.235109 4 C s Vector 59 Occ=0.000000D+00 E= 3.207904D-01 MO Center= -3.0D-01, 1.6D+00, -1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.577589 7 N s 159 -6.151511 6 N s 104 -3.091471 4 C pz 190 2.990112 7 N py 133 2.477375 5 O pz 17 2.139199 1 C pz 160 -1.623426 6 N px 73 -1.515228 3 N px 226 1.409259 10 H s 191 -1.364780 7 N pz Vector 60 Occ=0.000000D+00 E= 3.304002D-01 MO Center= -1.3D-01, 2.6D-01, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -12.868843 4 C s 14 12.700148 1 C s 72 10.409492 3 N s 188 -8.864395 7 N s 73 8.391610 3 N px 160 5.757459 6 N px 103 5.705009 4 C py 97 -4.376556 4 C s 226 -4.253890 10 H s 216 4.006029 9 H s Vector 61 Occ=0.000000D+00 E= 3.384099D-01 MO Center= -8.9D-02, 1.5D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 24.362743 6 N s 188 -20.275915 7 N s 14 7.158742 1 C s 190 -7.162892 7 N py 101 -7.053678 4 C s 161 -6.575777 6 N py 102 -4.249712 4 C px 160 4.226357 6 N px 103 3.975539 4 C py 226 -3.727931 10 H s Vector 62 Occ=0.000000D+00 E= 3.450506D-01 MO Center= 2.2D-01, 1.4D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 32.368184 6 N s 188 -27.159777 7 N s 14 19.391981 1 C s 101 -19.306314 4 C s 103 9.595053 4 C py 16 8.630100 1 C py 190 -7.616132 7 N py 161 -7.528151 6 N py 160 -6.758106 6 N px 97 -5.647136 4 C s Vector 63 Occ=0.000000D+00 E= 3.637487D-01 MO Center= 9.8D-02, 4.1D-01, -2.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 27.705974 6 N s 188 -22.453558 7 N s 101 -20.034362 4 C s 14 17.754413 1 C s 16 14.951388 1 C py 72 -11.033793 3 N s 190 -10.364902 7 N py 161 -8.489231 6 N py 103 7.592474 4 C py 130 6.805322 5 O s Vector 64 Occ=0.000000D+00 E= 3.760715D-01 MO Center= -3.7D-01, -1.1D+00, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -13.743622 7 N s 43 12.711852 2 O s 101 -9.017031 4 C s 159 7.611136 6 N s 16 5.868813 1 C py 97 -5.719712 4 C s 160 -5.086935 6 N px 74 4.027335 3 N py 161 -3.440874 6 N py 14 3.397848 1 C s Vector 65 Occ=0.000000D+00 E= 3.840027D-01 MO Center= -8.2D-02, -4.2D-01, 8.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.760309 4 C s 16 -10.190908 1 C py 159 -9.508906 6 N s 188 8.954850 7 N s 14 -7.793388 1 C s 190 6.515680 7 N py 160 -6.186488 6 N px 103 -5.897878 4 C py 43 -5.609100 2 O s 10 5.186896 1 C s Vector 66 Occ=0.000000D+00 E= 4.031126D-01 MO Center= -6.2D-01, 1.2D+00, -1.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.988429 5 O s 188 -9.667866 7 N s 74 -6.525606 3 N py 161 -5.062493 6 N py 159 4.486351 6 N s 97 -4.341307 4 C s 132 -4.223032 5 O py 45 -2.968170 2 O py 190 -2.924068 7 N py 43 -2.872444 2 O s Vector 67 Occ=0.000000D+00 E= 4.739559D-01 MO Center= -5.1D-01, -5.2D-02, -1.2D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.179356 6 N s 101 -7.265268 4 C s 216 -6.015480 9 H s 16 4.938737 1 C py 73 -4.526617 3 N px 188 -4.180365 7 N s 130 3.911154 5 O s 14 3.744486 1 C s 12 3.274681 1 C py 226 -3.208106 10 H s Vector 68 Occ=0.000000D+00 E= 5.039257D-01 MO Center= 4.7D-02, 4.6D-01, -4.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.392668 6 N s 188 -12.916431 7 N s 97 -11.949784 4 C s 101 -10.345106 4 C s 14 7.823626 1 C s 10 7.178338 1 C s 190 -5.472378 7 N py 130 4.760282 5 O s 226 -3.960671 10 H s 161 -3.913870 6 N py Vector 69 Occ=0.000000D+00 E= 5.213799D-01 MO Center= -2.3D-01, -6.3D-01, 7.6D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.284385 6 N s 10 5.370462 1 C s 97 -4.809000 4 C s 188 -3.883213 7 N s 206 -3.367705 8 H s 16 -3.070728 1 C py 101 2.552224 4 C s 130 2.433716 5 O s 43 -2.238141 2 O s 14 -2.225919 1 C s Vector 70 Occ=0.000000D+00 E= 5.469715D-01 MO Center= -1.3D-01, -3.5D-01, 2.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.735129 1 C s 188 -5.875861 7 N s 159 2.819328 6 N s 43 -2.802236 2 O s 72 2.648611 3 N s 160 2.219458 6 N px 14 2.086327 1 C s 6 -1.930285 1 C s 13 1.561635 1 C pz 190 -1.480347 7 N py Vector 71 Occ=0.000000D+00 E= 5.590168D-01 MO Center= -4.9D-02, -4.8D-01, -1.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 18.985908 1 C s 97 13.569887 4 C s 72 -6.917291 3 N s 101 6.059513 4 C s 14 6.016447 1 C s 6 -4.926746 1 C s 73 -4.766797 3 N px 184 -4.226448 7 N s 43 -3.902173 2 O s 11 3.661565 1 C px Vector 72 Occ=0.000000D+00 E= 5.801403D-01 MO Center= -2.9D-01, -1.3D+00, 2.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -11.927802 3 N s 10 11.267258 1 C s 14 9.299301 1 C s 68 -5.810556 3 N s 16 5.712467 1 C py 206 5.580541 8 H s 74 4.819124 3 N py 12 4.378178 1 C py 216 3.692668 9 H s 97 3.195244 4 C s Vector 73 Occ=0.000000D+00 E= 6.004942D-01 MO Center= -2.5D-01, 9.8D-02, -2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.068264 7 N s 159 -3.457466 6 N s 97 3.208912 4 C s 10 -2.536483 1 C s 100 -1.641809 4 C pz 190 1.575644 7 N py 14 -1.424398 1 C s 13 1.354662 1 C pz 161 1.311213 6 N py 101 1.197422 4 C s Vector 74 Occ=0.000000D+00 E= 6.075585D-01 MO Center= 5.2D-01, -5.8D-02, 1.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.008095 3 N s 188 8.547659 7 N s 14 -6.843910 1 C s 68 6.812597 3 N s 16 -5.603801 1 C py 99 5.429511 4 C py 130 -4.912927 5 O s 190 4.847435 7 N py 101 4.541470 4 C s 226 -4.437747 10 H s Vector 75 Occ=0.000000D+00 E= 6.260086D-01 MO Center= -9.7D-02, -5.3D-01, 2.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.992493 4 C s 188 5.862211 7 N s 159 -5.584370 6 N s 10 -5.158614 1 C s 160 3.479617 6 N px 43 2.341129 2 O s 226 -2.159911 10 H s 101 2.101268 4 C s 93 -2.045875 4 C s 99 -1.974626 4 C py Vector 76 Occ=0.000000D+00 E= 6.326808D-01 MO Center= -9.5D-02, -3.7D-01, 9.3D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.876324 4 C s 159 -8.452542 6 N s 188 7.356170 7 N s 10 -6.987064 1 C s 99 -5.595234 4 C py 43 5.280718 2 O s 155 -4.611128 6 N s 68 -4.521250 3 N s 72 -4.240257 3 N s 160 4.105739 6 N px Vector 77 Occ=0.000000D+00 E= 6.564670D-01 MO Center= -2.6D-01, 6.8D-01, -9.6D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.889105 6 N s 216 7.270492 9 H s 72 -5.894098 3 N s 73 5.756486 3 N px 226 -5.459632 10 H s 102 -5.141869 4 C px 101 -4.664099 4 C s 10 -4.264659 1 C s 97 -4.059586 4 C s 161 3.968490 6 N py Vector 78 Occ=0.000000D+00 E= 6.636236D-01 MO Center= 6.3D-02, -2.2D-01, 1.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.273544 4 C s 11 -6.244734 1 C px 72 -5.549679 3 N s 184 5.108605 7 N s 188 3.256577 7 N s 43 -3.070600 2 O s 93 -2.955362 4 C s 39 -2.729620 2 O s 189 -2.576922 7 N px 98 2.451505 4 C px Vector 79 Occ=0.000000D+00 E= 6.939744D-01 MO Center= -1.4D-01, -3.9D-01, 1.2D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.765539 3 N s 159 -2.677195 6 N s 98 2.121794 4 C px 102 1.890284 4 C px 161 -1.518815 6 N py 226 1.353562 10 H s 100 -1.140964 4 C pz 216 -1.076936 9 H s 74 1.015980 3 N py 14 -0.997933 1 C s Vector 80 Occ=0.000000D+00 E= 7.212308D-01 MO Center= -5.2D-01, 5.6D-01, -5.7D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.540652 3 N s 155 -4.877346 6 N s 101 -4.327072 4 C s 12 -3.860097 1 C py 73 3.803696 3 N px 98 3.625076 4 C px 69 3.521978 3 N px 10 -3.158898 1 C s 97 -3.149485 4 C s 184 -3.076675 7 N s Vector 81 Occ=0.000000D+00 E= 7.242050D-01 MO Center= 5.8D-02, 2.0D-01, -1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.939746 4 C s 14 -3.048097 1 C s 12 2.688917 1 C py 73 -2.357928 3 N px 155 2.328563 6 N s 159 2.287218 6 N s 72 -2.158576 3 N s 216 -2.116772 9 H s 190 -1.854490 7 N py 43 1.835330 2 O s Vector 82 Occ=0.000000D+00 E= 7.329986D-01 MO Center= -6.6D-02, 2.4D-01, -9.4D-03, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.261251 1 C s 101 -11.697287 4 C s 99 -8.217117 4 C py 130 7.402533 5 O s 97 -5.317095 4 C s 16 5.287511 1 C py 126 3.841111 5 O s 184 3.674243 7 N s 103 3.399444 4 C py 72 -3.200897 3 N s Vector 83 Occ=0.000000D+00 E= 7.349087D-01 MO Center= -1.7D-01, 6.3D-01, -2.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.090829 4 C s 98 -5.235899 4 C px 72 -4.984505 3 N s 10 4.592351 1 C s 160 -3.901943 6 N px 184 3.884287 7 N s 130 -3.361319 5 O s 43 -3.308705 2 O s 12 -3.238385 1 C py 155 2.941990 6 N s Vector 84 Occ=0.000000D+00 E= 7.716300D-01 MO Center= 1.9D-01, 5.0D-01, 1.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.027320 6 N s 155 -4.745742 6 N s 101 -3.959094 4 C s 160 -2.912781 6 N px 188 2.560722 7 N s 68 -2.302301 3 N s 11 -2.030328 1 C px 72 -1.741355 3 N s 151 1.724770 6 N s 73 -1.566193 3 N px Vector 85 Occ=0.000000D+00 E= 7.748807D-01 MO Center= 4.2D-01, 2.2D-01, -9.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.229395 6 N s 155 -5.688133 6 N s 101 -4.604165 4 C s 68 -3.547751 3 N s 72 -3.470791 3 N s 73 -2.887266 3 N px 160 -2.804105 6 N px 11 -2.695994 1 C px 98 -1.998523 4 C px 151 1.981245 6 N s Vector 86 Occ=0.000000D+00 E= 8.199911D-01 MO Center= 5.8D-01, 1.3D-02, 7.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.530119 4 C s 188 8.867893 7 N s 159 -7.273822 6 N s 10 6.081015 1 C s 43 -5.141937 2 O s 161 4.329109 6 N py 68 -4.223686 3 N s 226 -3.759595 10 H s 160 3.595664 6 N px 156 3.430758 6 N px Vector 87 Occ=0.000000D+00 E= 8.290027D-01 MO Center= -1.8D-01, 1.4D-01, 3.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.370126 3 N s 72 -8.005110 3 N s 97 -6.998887 4 C s 159 5.924943 6 N s 160 -5.750090 6 N px 184 -4.951635 7 N s 226 4.406109 10 H s 155 -3.928647 6 N s 101 -3.904862 4 C s 73 -3.670894 3 N px Vector 88 Occ=0.000000D+00 E= 8.367518D-01 MO Center= 1.2D-01, 5.6D-02, -2.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -7.064866 3 N s 10 6.580753 1 C s 184 -6.413489 7 N s 73 -4.937288 3 N px 68 4.553319 3 N s 188 4.420158 7 N s 155 -4.205767 6 N s 97 3.794493 4 C s 216 -3.194983 9 H s 160 -2.838223 6 N px Vector 89 Occ=0.000000D+00 E= 8.434282D-01 MO Center= 7.7D-01, -5.4D-01, 6.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -19.089570 7 N s 159 17.871637 6 N s 10 9.685291 1 C s 14 8.897856 1 C s 101 -7.643008 4 C s 68 -4.264750 3 N s 160 -3.918024 6 N px 99 3.784500 4 C py 130 -3.313392 5 O s 155 -3.205264 6 N s Vector 90 Occ=0.000000D+00 E= 8.571951D-01 MO Center= 6.7D-01, -1.3D-01, 2.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.124713 6 N s 188 -5.252057 7 N s 155 -2.729702 6 N s 160 -2.668009 6 N px 101 -2.643276 4 C s 97 -2.292708 4 C s 14 2.028246 1 C s 72 -1.789496 3 N s 161 -1.793186 6 N py 43 1.514662 2 O s Vector 91 Occ=0.000000D+00 E= 8.611521D-01 MO Center= -5.1D-01, -6.1D-01, 1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.189725 7 N s 159 -10.960688 6 N s 101 9.513123 4 C s 68 -8.898292 3 N s 14 -8.533961 1 C s 184 -6.370610 7 N s 10 5.404880 1 C s 16 -4.629804 1 C py 12 4.161852 1 C py 190 4.051136 7 N py Vector 92 Occ=0.000000D+00 E= 8.690466D-01 MO Center= -3.0D-01, -9.6D-01, -2.7D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.676276 3 N s 159 2.725920 6 N s 184 2.552074 7 N s 14 2.354332 1 C s 101 -2.337278 4 C s 10 -2.162739 1 C s 188 -2.158956 7 N s 12 -1.489398 1 C py 155 -1.426792 6 N s 72 -1.278547 3 N s Vector 93 Occ=0.000000D+00 E= 9.212642D-01 MO Center= 1.5D-01, -5.1D-01, 1.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.546215 6 N s 159 -10.115637 6 N s 101 8.793840 4 C s 43 -7.595868 2 O s 16 -7.458226 1 C py 14 -7.072220 1 C s 188 5.830424 7 N s 97 -5.783973 4 C s 72 4.852350 3 N s 12 -4.636427 1 C py Vector 94 Occ=0.000000D+00 E= 9.464440D-01 MO Center= -1.2D-01, -1.3D-01, -1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.026229 7 N s 10 -8.857341 1 C s 155 -6.188885 6 N s 11 -6.095382 1 C px 68 5.990613 3 N s 12 -4.305406 1 C py 185 -4.022784 7 N px 43 -3.766823 2 O s 98 3.615872 4 C px 180 -3.194648 7 N s Vector 95 Occ=0.000000D+00 E= 9.582431D-01 MO Center= 4.6D-02, -1.5D-01, 1.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.508819 7 N s 188 -5.108628 7 N s 155 -4.699012 6 N s 43 -3.947280 2 O s 11 -3.542090 1 C px 159 3.473004 6 N s 12 -3.253919 1 C py 130 3.215252 5 O s 161 -2.437620 6 N py 97 -2.404137 4 C s Vector 96 Occ=0.000000D+00 E= 9.706911D-01 MO Center= 6.9D-01, -1.8D-01, 9.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.713843 6 N s 188 -17.682734 7 N s 155 -10.288373 6 N s 14 7.535025 1 C s 10 7.366983 1 C s 99 -7.308439 4 C py 101 -7.128025 4 C s 190 -6.748734 7 N py 130 6.197061 5 O s 68 -5.793578 3 N s Vector 97 Occ=0.000000D+00 E= 1.009445D+00 MO Center= -3.3D-01, -7.2D-01, 8.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.403075 7 N s 10 6.847695 1 C s 69 -5.418301 3 N px 97 5.048229 4 C s 68 -3.985632 3 N s 99 -3.923628 4 C py 39 -3.388321 2 O s 11 3.344374 1 C px 155 -3.130862 6 N s 159 -2.838527 6 N s Vector 98 Occ=0.000000D+00 E= 1.030080D+00 MO Center= -4.8D-02, 1.7D-01, 3.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -1.401301 3 N s 28 1.297243 1 C dyz 71 -1.200161 3 N pz 97 1.171500 4 C s 156 1.108103 6 N px 158 -0.993695 6 N pz 115 0.837965 4 C dyz 99 -0.783860 4 C py 43 0.741492 2 O s 100 0.719328 4 C pz Vector 99 Occ=0.000000D+00 E= 1.063647D+00 MO Center= 1.6D-02, 1.1D-01, 3.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.734201 2 O s 101 -5.328994 4 C s 97 -4.552777 4 C s 126 -4.487170 5 O s 99 4.336783 4 C py 39 -4.291329 2 O s 16 3.514921 1 C py 93 3.082858 4 C s 155 3.062506 6 N s 14 3.023280 1 C s Vector 100 Occ=0.000000D+00 E= 1.071839D+00 MO Center= -1.1D-01, 5.1D-01, 2.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.801842 5 O s 99 -5.456896 4 C py 43 5.274250 2 O s 188 -3.424805 7 N s 126 3.187953 5 O s 128 -3.013236 5 O py 160 2.714272 6 N px 12 2.392019 1 C py 226 -2.328918 10 H s 69 -2.285860 3 N px Vector 101 Occ=0.000000D+00 E= 1.090544D+00 MO Center= -3.9D-01, 9.9D-03, -7.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.826819 7 N s 188 4.721040 7 N s 97 4.677552 4 C s 68 -4.519249 3 N s 159 -4.432515 6 N s 99 -3.970314 4 C py 156 3.740381 6 N px 101 3.660953 4 C s 11 -3.541631 1 C px 155 -2.880911 6 N s Vector 102 Occ=0.000000D+00 E= 1.101872D+00 MO Center= -7.2D-01, -7.6D-01, -9.4D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.314503 7 N s 101 7.116976 4 C s 159 -6.361423 6 N s 184 5.639655 7 N s 43 -5.459787 2 O s 14 -5.380595 1 C s 16 -5.133360 1 C py 11 -4.214305 1 C px 103 -3.019745 4 C py 68 -2.981518 3 N s Vector 103 Occ=0.000000D+00 E= 1.113265D+00 MO Center= -4.6D-01, -3.0D-01, -4.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.274058 7 N s 10 -7.190355 1 C s 101 -4.817870 4 C s 69 4.615557 3 N px 97 4.374074 4 C s 14 3.993794 1 C s 16 3.359502 1 C py 185 -2.825596 7 N px 103 2.600927 4 C py 11 -2.569778 1 C px Vector 104 Occ=0.000000D+00 E= 1.152370D+00 MO Center= -7.5D-01, -1.3D+00, 7.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.883307 2 O pz 71 1.387940 3 N pz 17 1.208078 1 C pz 46 -1.192285 2 O pz 115 0.992956 4 C dyz 100 -0.839898 4 C pz 39 0.796692 2 O s 68 0.757340 3 N s 26 0.739821 1 C dxz 10 -0.688068 1 C s Vector 105 Occ=0.000000D+00 E= 1.181373D+00 MO Center= -4.7D-01, 7.4D-01, -7.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.333823 2 O s 184 -6.625195 7 N s 11 4.664347 1 C px 126 4.080267 5 O s 130 -3.730946 5 O s 12 3.404916 1 C py 14 2.213839 1 C s 155 2.214830 6 N s 72 2.064884 3 N s 226 -2.044116 10 H s Vector 106 Occ=0.000000D+00 E= 1.199478D+00 MO Center= -3.5D-01, -8.7D-02, -6.7D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.910404 4 C s 68 -12.385616 3 N s 155 -8.360903 6 N s 184 7.434139 7 N s 11 -6.332453 1 C px 72 -5.337391 3 N s 99 -5.209859 4 C py 69 -4.736025 3 N px 156 4.275609 6 N px 12 3.209361 1 C py Vector 107 Occ=0.000000D+00 E= 1.216636D+00 MO Center= -3.0D-02, 7.4D-01, 1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.706276 1 C s 184 -4.365885 7 N s 157 -2.698429 6 N py 99 2.101354 4 C py 188 -2.024518 7 N s 6 -1.972419 1 C s 155 1.861264 6 N s 29 -1.733889 1 C dzz 97 -1.645383 4 C s 74 1.578739 3 N py Vector 108 Occ=0.000000D+00 E= 1.224576D+00 MO Center= -2.2D-01, 1.3D+00, -1.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.703539 1 C s 68 -4.218590 3 N s 97 3.874728 4 C s 12 1.996772 1 C py 72 -1.980210 3 N s 14 1.827666 1 C s 157 -1.832168 6 N py 156 1.651117 6 N px 129 -1.575954 5 O pz 6 -1.521564 1 C s Vector 109 Occ=0.000000D+00 E= 1.247355D+00 MO Center= 6.5D-02, 1.3D+00, -6.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -4.111328 7 N s 10 3.875992 1 C s 14 3.168362 1 C s 68 -3.159228 3 N s 159 2.854509 6 N s 126 2.741999 5 O s 101 -2.722705 4 C s 184 2.649676 7 N s 39 -2.513981 2 O s 157 2.422100 6 N py Vector 110 Occ=0.000000D+00 E= 1.257944D+00 MO Center= -4.9D-03, 7.3D-01, -5.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.217520 1 C s 97 3.070325 4 C s 72 -2.914223 3 N s 101 2.441794 4 C s 155 -2.121525 6 N s 157 -2.127923 6 N py 126 -1.735931 5 O s 127 -1.708307 5 O px 6 -1.539810 1 C s 12 1.547246 1 C py Vector 111 Occ=0.000000D+00 E= 1.303433D+00 MO Center= -6.5D-01, -4.0D-02, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.439813 2 O s 97 9.243051 4 C s 159 -8.764274 6 N s 126 -8.535341 5 O s 188 7.471529 7 N s 12 6.490479 1 C py 10 -5.717049 1 C s 184 -5.522058 7 N s 11 5.468517 1 C px 70 -5.363330 3 N py Vector 112 Occ=0.000000D+00 E= 1.328779D+00 MO Center= -1.2D-01, -2.0D-01, -1.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -10.772066 4 C s 12 10.589709 1 C py 10 9.520110 1 C s 39 8.471804 2 O s 68 -6.053038 3 N s 159 5.582882 6 N s 188 -5.581403 7 N s 70 5.027440 3 N py 72 -3.681648 3 N s 93 3.654709 4 C s Vector 113 Occ=0.000000D+00 E= 1.348396D+00 MO Center= 2.8D-01, 1.2D-01, 9.5D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.947050 7 N s 10 9.458920 1 C s 157 6.922188 6 N py 159 6.840952 6 N s 126 5.299699 5 O s 99 -5.212894 4 C py 155 -4.531843 6 N s 188 -4.321742 7 N s 68 -3.653547 3 N s 72 -3.481975 3 N s Vector 114 Occ=0.000000D+00 E= 1.371229D+00 MO Center= 3.1D-01, 1.2D-01, 7.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.616066 7 N s 97 4.427135 4 C s 157 -3.826264 6 N py 12 3.705208 1 C py 98 3.542056 4 C px 159 -3.469132 6 N s 69 -2.479012 3 N px 39 2.218531 2 O s 70 2.222092 3 N py 186 -1.927572 7 N py Vector 115 Occ=0.000000D+00 E= 1.415090D+00 MO Center= -2.5D-01, -1.4D+00, 1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.503538 1 C s 39 6.366627 2 O s 184 -3.955519 7 N s 11 3.894022 1 C px 6 -3.873669 1 C s 97 3.665355 4 C s 99 -3.395535 4 C py 27 -2.997911 1 C dyy 24 -2.868645 1 C dxx 126 2.856637 5 O s Vector 116 Occ=0.000000D+00 E= 1.425480D+00 MO Center= -4.2D-01, -2.9D-01, -6.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.789790 1 C s 97 5.595395 4 C s 99 4.636455 4 C py 68 4.410927 3 N s 101 4.308034 4 C s 126 -3.899241 5 O s 6 -3.807820 1 C s 159 -3.566741 6 N s 43 -3.509811 2 O s 27 -3.344124 1 C dyy Vector 117 Occ=0.000000D+00 E= 1.436200D+00 MO Center= -1.4D-01, 6.1D-01, -2.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 7.936123 4 C py 97 7.333466 4 C s 126 -6.802566 5 O s 10 6.375821 1 C s 155 5.566464 6 N s 130 -4.516368 5 O s 69 4.367416 3 N px 184 -4.294738 7 N s 216 4.093450 9 H s 226 -4.020586 10 H s Vector 118 Occ=0.000000D+00 E= 1.458850D+00 MO Center= -2.9D-01, 3.6D-01, 6.4D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 7.856189 4 C py 10 6.522333 1 C s 126 -6.164646 5 O s 68 5.595106 3 N s 130 -3.270339 5 O s 72 2.919825 3 N s 156 -2.737065 6 N px 188 -2.509495 7 N s 155 2.436289 6 N s 161 -2.271127 6 N py Vector 119 Occ=0.000000D+00 E= 1.507622D+00 MO Center= -3.2D-01, 1.7D-01, -4.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.474115 5 O s 155 -8.819440 6 N s 99 -8.430052 4 C py 184 7.964660 7 N s 159 -6.760123 6 N s 98 4.130952 4 C px 156 3.342091 6 N px 11 -2.881695 1 C px 12 -2.801087 1 C py 128 -2.753310 5 O py Vector 120 Occ=0.000000D+00 E= 1.528231D+00 MO Center= 1.1D-01, 1.8D-01, 6.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.666013 4 C s 72 -4.732152 3 N s 93 -4.678785 4 C s 101 4.404053 4 C s 114 -3.825252 4 C dyy 156 -3.833838 6 N px 111 -3.628904 4 C dxx 10 3.381497 1 C s 98 -3.332366 4 C px 157 3.299658 6 N py Vector 121 Occ=0.000000D+00 E= 1.561242D+00 MO Center= -2.2D-01, 4.1D-01, 8.8D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.300952 6 N s 126 6.775771 5 O s 70 5.986776 3 N py 101 5.333743 4 C s 188 5.244720 7 N s 11 -4.597578 1 C px 93 -4.368814 4 C s 39 -4.233009 2 O s 97 3.619189 4 C s 111 -3.618270 4 C dxx Vector 122 Occ=0.000000D+00 E= 1.578872D+00 MO Center= -6.9D-02, 3.8D-01, -1.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.712550 4 C s 68 -9.198183 3 N s 10 8.245323 1 C s 99 -7.789328 4 C py 72 -7.516527 3 N s 69 -5.989694 3 N px 159 -5.562666 6 N s 126 5.497283 5 O s 155 -5.150690 6 N s 188 5.005142 7 N s Vector 123 Occ=0.000000D+00 E= 1.579477D+00 MO Center= -3.1D-01, -3.7D-01, 1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.725930 1 C s 14 5.950662 1 C s 101 -3.983999 4 C s 72 -3.938122 3 N s 68 -3.665443 3 N s 24 -3.495236 1 C dxx 70 -3.405127 3 N py 6 -2.828271 1 C s 159 2.641054 6 N s 98 -2.360183 4 C px Vector 124 Occ=0.000000D+00 E= 1.585496D+00 MO Center= 2.3D-01, -3.4D-01, 5.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.204101 4 C s 68 -7.178414 3 N s 99 -6.718784 4 C py 155 -5.387474 6 N s 72 -4.931000 3 N s 156 4.634328 6 N px 69 -4.569254 3 N px 10 4.116159 1 C s 126 3.346933 5 O s 14 2.594616 1 C s Vector 125 Occ=0.000000D+00 E= 1.605862D+00 MO Center= 1.2D-01, 3.9D-01, -4.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.402350 4 C s 99 -7.158899 4 C py 155 -6.818486 6 N s 156 6.817331 6 N px 126 5.716981 5 O s 188 5.038446 7 N s 10 -4.987951 1 C s 159 -4.803495 6 N s 160 4.740005 6 N px 225 -4.529661 10 H s Vector 126 Occ=0.000000D+00 E= 1.644718D+00 MO Center= 5.3D-02, 5.6D-03, 2.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.111611 3 N s 184 -5.866254 7 N s 155 -5.825762 6 N s 69 5.089827 3 N px 11 3.941281 1 C px 126 -3.839617 5 O s 156 3.434974 6 N px 99 3.191463 4 C py 188 -3.200224 7 N s 215 3.201013 9 H s Vector 127 Occ=0.000000D+00 E= 1.719686D+00 MO Center= 6.0D-01, 1.1D-01, 9.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.637575 3 N s 202 1.543190 7 N dyz 97 -1.525217 4 C s 99 1.516143 4 C py 173 1.487452 6 N dyz 126 -1.457405 5 O s 184 -1.432508 7 N s 155 1.361622 6 N s 171 1.345773 6 N dxz 70 -1.307660 3 N py Vector 128 Occ=0.000000D+00 E= 1.744840D+00 MO Center= -1.5D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.047018 3 N s 12 -6.339563 1 C py 69 5.396775 3 N px 10 -4.122043 1 C s 39 -4.086925 2 O s 184 4.043725 7 N s 72 3.480188 3 N s 156 -3.298224 6 N px 155 3.054670 6 N s 215 2.816892 9 H s Vector 129 Occ=0.000000D+00 E= 1.827995D+00 MO Center= 1.7D-01, 2.8D-01, 2.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.371715 3 N s 97 -7.969975 4 C s 10 -5.119136 1 C s 159 4.482658 6 N s 70 -3.255182 3 N py 155 3.094925 6 N s 98 -3.057870 4 C px 184 2.962751 7 N s 188 -2.592652 7 N s 69 2.557645 3 N px Vector 130 Occ=0.000000D+00 E= 1.849341D+00 MO Center= -5.1D-01, -2.5D-01, -1.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.357427 7 N s 113 -1.204200 4 C dxz 155 -1.208865 6 N s 55 1.146950 2 O dxz 142 1.077519 5 O dxz 97 1.054208 4 C s 26 -0.795583 1 C dxz 57 -0.707828 2 O dyz 71 -0.649542 3 N pz 173 0.606727 6 N dyz Vector 131 Occ=0.000000D+00 E= 1.883345D+00 MO Center= 1.9D-02, 3.7D-02, 2.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.295273 7 N s 10 -9.414743 1 C s 68 6.045368 3 N s 14 -5.880614 1 C s 69 5.077244 3 N px 101 5.034774 4 C s 11 -4.921743 1 C px 185 -3.988878 7 N px 12 -3.942793 1 C py 72 3.873104 3 N s Vector 132 Occ=0.000000D+00 E= 1.935422D+00 MO Center= 3.1D-01, -4.9D-01, 1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.149061 7 N s 155 -8.394175 6 N s 186 5.852714 7 N py 157 5.164446 6 N py 97 4.762758 4 C s 68 -4.652061 3 N s 99 -4.530857 4 C py 10 -4.228539 1 C s 180 -3.620971 7 N s 14 3.416210 1 C s Vector 133 Occ=0.000000D+00 E= 1.956333D+00 MO Center= -1.4D-01, 1.3D-01, 2.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.353051 3 N s 155 4.261353 6 N s 184 3.168160 7 N s 87 -2.831858 3 N dzz 12 -2.809508 1 C py 72 -2.626303 3 N s 97 -2.311760 4 C s 215 -2.267272 9 H s 64 -2.221028 3 N s 27 -2.026921 1 C dyy Vector 134 Occ=0.000000D+00 E= 2.010890D+00 MO Center= 2.1D-01, 7.5D-03, 2.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -11.296247 7 N s 155 11.053459 6 N s 11 5.416574 1 C px 185 4.530185 7 N px 68 3.307416 3 N s 98 -3.014544 4 C px 156 -2.865023 6 N px 10 2.234254 1 C s 101 2.189966 4 C s 97 -2.168153 4 C s Vector 135 Occ=0.000000D+00 E= 2.021308D+00 MO Center= -1.1D-01, -1.3D-01, 2.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.608366 6 N s 188 -2.763623 7 N s 68 2.744460 3 N s 11 1.682115 1 C px 186 1.546234 7 N py 155 -1.536285 6 N s 185 1.483595 7 N px 157 1.469752 6 N py 113 1.372495 4 C dxz 72 -1.334180 3 N s Vector 136 Occ=0.000000D+00 E= 2.030258D+00 MO Center= 4.4D-01, 1.9D-01, 7.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 17.071682 6 N s 159 -13.308413 6 N s 188 7.857320 7 N s 68 -6.578977 3 N s 101 5.798093 4 C s 72 4.548371 3 N s 14 -4.206843 1 C s 225 -4.000267 10 H s 184 -3.934135 7 N s 161 3.696845 6 N py Vector 137 Occ=0.000000D+00 E= 2.049188D+00 MO Center= -5.3D-01, -1.1D+00, 1.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.592069 6 N s 28 2.263706 1 C dyz 159 -2.089600 6 N s 57 1.699583 2 O dyz 184 1.514599 7 N s 26 1.434844 1 C dxz 84 -1.314212 3 N dxz 73 1.263671 3 N px 160 1.221727 6 N px 188 1.068247 7 N s Vector 138 Occ=0.000000D+00 E= 2.111649D+00 MO Center= 1.6D-01, -3.9D-01, 6.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.790694 3 N s 10 -4.837982 1 C s 99 3.634514 4 C py 157 -3.233566 6 N py 186 -2.904147 7 N py 184 2.776449 7 N s 159 -2.718203 6 N s 201 -2.671868 7 N dyy 185 -2.594065 7 N px 155 2.399417 6 N s Vector 139 Occ=0.000000D+00 E= 2.146672D+00 MO Center= -3.9D-02, -1.1D-02, 2.6D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.639574 9 H s 72 5.646181 3 N s 39 -5.556081 2 O s 159 5.533514 6 N s 188 -5.387850 7 N s 225 4.537148 10 H s 114 4.408897 4 C dyy 82 -3.723311 3 N dxx 126 -3.692978 5 O s 184 3.543956 7 N s Vector 140 Occ=0.000000D+00 E= 2.174206D+00 MO Center= -1.9D-01, -4.6D-01, 6.0D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.701150 7 N s 39 5.515802 2 O s 114 4.509209 4 C dyy 205 -4.381122 8 H s 225 3.521854 10 H s 68 3.241892 3 N s 40 3.139291 2 O px 27 -2.951069 1 C dyy 126 -2.753473 5 O s 155 -2.714804 6 N s Vector 141 Occ=0.000000D+00 E= 2.208551D+00 MO Center= 2.2D-01, -7.4D-01, 1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.652519 7 N s 188 -8.172244 7 N s 155 -6.438980 6 N s 159 4.269251 6 N s 25 4.022416 1 C dxy 68 -3.980762 3 N s 180 -3.633553 7 N s 14 3.476590 1 C s 203 -2.995470 7 N dzz 198 -2.889997 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.229166D+00 MO Center= -1.6D-01, 1.5D+00, -5.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 3.036812 4 C dyz 144 2.025666 5 O dyz 155 1.890405 6 N s 184 -1.746240 7 N s 129 -1.281702 5 O pz 159 -1.262562 6 N s 225 -1.189682 10 H s 12 1.146017 1 C py 43 0.885599 2 O s 171 -0.879971 6 N dxz Vector 143 Occ=0.000000D+00 E= 2.243299D+00 MO Center= 3.4D-01, -1.5D-01, 9.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.537018 7 N s 184 -5.228689 7 N s 215 3.204248 9 H s 14 -3.072097 1 C s 130 -2.598701 5 O s 12 -2.526866 1 C py 43 -2.504378 2 O s 225 2.445100 10 H s 159 -2.239251 6 N s 99 2.190978 4 C py Vector 144 Occ=0.000000D+00 E= 2.378917D+00 MO Center= 1.0D-01, 4.6D-01, -7.3D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.055222 6 N s 225 -4.853204 10 H s 215 4.544766 9 H s 188 -4.350201 7 N s 72 -4.223803 3 N s 155 -4.026964 6 N s 112 3.743803 4 C dxy 169 3.757384 6 N dxx 82 -3.650661 3 N dxx 151 3.261666 6 N s Vector 145 Occ=0.000000D+00 E= 2.395320D+00 MO Center= -4.0D-01, -9.7D-01, 4.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 5.612873 8 H s 159 5.453563 6 N s 155 -5.177381 6 N s 39 -5.010353 2 O s 188 -4.161775 7 N s 68 -3.151067 3 N s 215 -3.077776 9 H s 70 2.850637 3 N py 10 2.604362 1 C s 69 -2.575943 3 N px Vector 146 Occ=0.000000D+00 E= 2.541072D+00 MO Center= -2.4D-01, -1.0D+00, 9.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.598201 2 O s 12 4.060837 1 C py 225 -3.776737 10 H s 41 3.424288 2 O py 11 2.604956 1 C px 156 2.615994 6 N px 27 -2.488690 1 C dyy 157 2.448085 6 N py 6 -2.425385 1 C s 40 2.361783 2 O px Vector 147 Occ=0.000000D+00 E= 2.596241D+00 MO Center= -4.2D-01, -1.2D+00, 7.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.178816 2 O s 25 -4.110867 1 C dxy 12 3.067178 1 C py 14 2.186290 1 C s 184 2.193395 7 N s 205 -2.195185 8 H s 41 2.066364 2 O py 24 -2.006976 1 C dxx 68 -1.807018 3 N s 6 -1.712552 1 C s Vector 148 Occ=0.000000D+00 E= 2.667429D+00 MO Center= 4.3D-02, 1.3D+00, -7.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.125334 4 C dxy 159 -3.699375 6 N s 188 2.964361 7 N s 25 2.943906 1 C dxy 126 2.585466 5 O s 14 -2.288478 1 C s 155 2.276925 6 N s 101 2.235255 4 C s 39 -1.989446 2 O s 172 -1.867328 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.714181D+00 MO Center= -2.6D-01, 1.9D+00, -1.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.056438 5 O s 99 -7.467292 4 C py 128 -6.244279 5 O py 39 -6.053160 2 O s 184 4.999481 7 N s 93 -4.631818 4 C s 12 -4.548137 1 C py 155 -4.487809 6 N s 114 -4.140138 4 C dyy 97 -3.399574 4 C s Vector 150 Occ=0.000000D+00 E= 2.807126D+00 MO Center= -6.3D-01, -1.8D+00, 1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.555361 4 C s 68 -4.533185 3 N s 14 -4.386680 1 C s 16 -4.200608 1 C py 39 3.517336 2 O s 43 -3.475615 2 O s 188 2.945607 7 N s 10 2.807901 1 C s 72 2.484007 3 N s 159 -2.442036 6 N s Vector 151 Occ=0.000000D+00 E= 2.889601D+00 MO Center= -2.6D-01, -6.5D-01, 4.6D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.719563 1 C pz 5 -1.208321 1 C pz 73 -0.944433 3 N px 160 -0.883107 6 N px 10 0.804007 1 C s 216 -0.753211 9 H s 226 0.722930 10 H s 69 -0.693306 3 N px 13 -0.684250 1 C pz 96 0.676038 4 C pz Vector 152 Occ=0.000000D+00 E= 2.913204D+00 MO Center= -1.7D-01, 8.4D-01, -7.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.741509 4 C pz 92 -1.187972 4 C pz 100 -0.832320 4 C pz 9 -0.706069 1 C pz 160 -0.625474 6 N px 144 0.618217 5 O dyz 73 -0.535821 3 N px 5 0.475741 1 C pz 226 0.449892 10 H s 115 0.419494 4 C dyz Vector 153 Occ=0.000000D+00 E= 3.069808D+00 MO Center= -4.3D-02, 5.1D-01, -3.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.631079 3 N px 184 4.637386 7 N s 215 4.573074 9 H s 225 -4.449776 10 H s 159 -4.000587 6 N s 156 3.810954 6 N px 188 2.572234 7 N s 72 2.337934 3 N s 11 -2.285569 1 C px 101 2.176812 4 C s Vector 154 Occ=0.000000D+00 E= 3.196592D+00 MO Center= -5.7D-01, 6.0D-01, -9.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.407404 5 O s 39 5.178780 2 O s 43 -3.236166 2 O s 143 -2.186421 5 O dyy 99 -2.146115 4 C py 140 -2.057688 5 O dxx 145 -2.039162 5 O dzz 130 -1.880661 5 O s 184 -1.797338 7 N s 155 -1.729463 6 N s Vector 155 Occ=0.000000D+00 E= 3.227478D+00 MO Center= -5.1D-01, -1.4D-01, -3.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.173577 5 O s 39 -6.183958 2 O s 12 -3.150711 1 C py 159 2.606573 6 N s 69 2.345251 3 N px 114 -2.311937 4 C dyy 72 2.232206 3 N s 188 -2.066769 7 N s 93 -1.903420 4 C s 53 1.842795 2 O dxx Vector 156 Occ=0.000000D+00 E= 3.247200D+00 MO Center= -2.5D-01, 7.2D-02, -7.0D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.856232 5 O s 39 -3.228742 2 O s 99 -2.844541 4 C py 184 2.326814 7 N s 155 -2.296189 6 N s 72 -2.193545 3 N s 69 -2.177669 3 N px 68 -1.936822 3 N s 14 1.684872 1 C s 114 1.585526 4 C dyy Vector 157 Occ=0.000000D+00 E= 3.272971D+00 MO Center= -1.3D-01, 1.1D-01, 3.3D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.574015 5 O s 184 5.601649 7 N s 39 -4.859961 2 O s 99 -4.721793 4 C py 155 -4.092765 6 N s 72 -3.223330 3 N s 68 -3.049143 3 N s 69 -2.794513 3 N px 156 2.745666 6 N px 157 2.718452 6 N py Vector 158 Occ=0.000000D+00 E= 3.286863D+00 MO Center= -2.4D-01, 8.0D-02, -2.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.604347 3 N px 215 1.411064 9 H s 22 -1.283335 1 C dyz 107 -1.000260 4 C dxz 39 0.948026 2 O s 28 0.911067 1 C dyz 72 0.864140 3 N s 114 -0.655313 4 C dyy 113 0.616371 4 C dxz 109 0.587503 4 C dyz Vector 159 Occ=0.000000D+00 E= 3.336113D+00 MO Center= -1.9D-01, 4.2D-01, -3.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.197340 7 N s 39 -1.953255 2 O s 155 -1.691048 6 N s 11 -1.533833 1 C px 99 -1.369877 4 C py 107 1.331184 4 C dxz 126 1.239004 5 O s 68 -1.225453 3 N s 157 1.212480 6 N py 113 -1.157003 4 C dxz Vector 160 Occ=0.000000D+00 E= 3.400591D+00 MO Center= -2.8D-01, 4.6D-01, -6.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.358760 4 C s 68 -3.849990 3 N s 155 -3.121952 6 N s 99 -3.071791 4 C py 184 2.861952 7 N s 10 -2.287886 1 C s 11 -1.949165 1 C px 159 -1.557405 6 N s 130 1.465469 5 O s 95 1.439515 4 C py Vector 161 Occ=0.000000D+00 E= 3.442482D+00 MO Center= -1.7D-01, 5.2D-01, -3.9D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.516442 4 C dyz 115 -1.361128 4 C dyz 22 0.927317 1 C dyz 28 -0.917469 1 C dyz 26 -0.734614 1 C dxz 112 0.594305 4 C dxy 106 -0.572339 4 C dxy 20 0.544648 1 C dxz 68 -0.541385 3 N s 99 -0.467676 4 C py Vector 162 Occ=0.000000D+00 E= 3.445526D+00 MO Center= -1.2D-01, -1.2D-01, 2.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.662522 7 N s 10 4.347350 1 C s 126 -3.578385 5 O s 155 3.001284 6 N s 39 2.044773 2 O s 11 2.034149 1 C px 159 -1.957996 6 N s 99 1.923364 4 C py 101 1.680779 4 C s 12 1.669856 1 C py Vector 163 Occ=0.000000D+00 E= 3.464613D+00 MO Center= -2.5D-01, 2.6D-01, -4.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.768600 6 N s 97 -3.218569 4 C s 156 -2.514436 6 N px 10 -1.834188 1 C s 98 -1.763457 4 C px 112 1.732531 4 C dxy 225 1.656315 10 H s 99 1.541287 4 C py 25 1.490851 1 C dxy 39 -1.490150 2 O s Vector 164 Occ=0.000000D+00 E= 3.530753D+00 MO Center= -2.3D-01, 4.5D-01, -4.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.875166 3 N s 97 -2.736969 4 C s 112 -2.538393 4 C dxy 69 2.354466 3 N px 99 2.108191 4 C py 94 2.091040 4 C px 98 2.066812 4 C px 70 1.789756 3 N py 27 -1.628524 1 C dyy 39 1.504605 2 O s Vector 165 Occ=0.000000D+00 E= 3.570406D+00 MO Center= 8.4D-03, 1.7D-01, 1.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.872125 3 N s 155 3.808894 6 N s 69 3.206498 3 N px 10 -3.050402 1 C s 215 2.819291 9 H s 126 -2.659018 5 O s 68 2.629380 3 N s 99 2.281382 4 C py 112 -2.100387 4 C dxy 184 -1.972450 7 N s Vector 166 Occ=0.000000D+00 E= 3.616470D+00 MO Center= -1.5D-01, -3.1D-01, 3.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.323552 1 C s 97 -3.339148 4 C s 70 2.905005 3 N py 99 2.145806 4 C py 215 1.915570 9 H s 7 -1.578642 1 C px 12 1.582397 1 C py 184 1.490164 7 N s 69 1.399618 3 N px 25 -1.299165 1 C dxy Vector 167 Occ=0.000000D+00 E= 3.665546D+00 MO Center= 2.7D-02, -2.7D-01, 6.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.530141 7 N s 39 5.496885 2 O s 159 4.469936 6 N s 126 -3.898538 5 O s 188 -3.824552 7 N s 10 3.654668 1 C s 155 3.628515 6 N s 25 -3.421302 1 C dxy 12 3.364867 1 C py 185 2.547126 7 N px Vector 168 Occ=0.000000D+00 E= 3.676069D+00 MO Center= 1.6D-01, 1.7D-01, 2.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.921663 1 C s 184 -2.876478 7 N s 188 -2.416450 7 N s 159 2.224437 6 N s 39 1.940259 2 O s 155 1.825987 6 N s 126 -1.813883 5 O s 12 1.592717 1 C py 99 1.279858 4 C py 185 1.220356 7 N px Vector 169 Occ=0.000000D+00 E= 3.696760D+00 MO Center= -3.3D-01, 4.3D-02, -4.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.104220 2 O s 10 -2.752651 1 C s 126 2.256556 5 O s 8 1.957558 1 C py 95 -1.705742 4 C py 25 -1.617166 1 C dxy 215 1.616479 9 H s 68 -1.585898 3 N s 97 -1.324467 4 C s 85 -1.306577 3 N dyy Vector 170 Occ=0.000000D+00 E= 3.757221D+00 MO Center= -2.9D-01, -2.6D+00, 2.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.190875 8 H pz 213 -0.704148 8 H pz 26 0.524243 1 C dxz 25 0.436399 1 C dxy 159 -0.434595 6 N s 188 0.397024 7 N s 39 -0.348750 2 O s 215 -0.349562 9 H s 69 -0.332677 3 N px 46 0.311532 2 O pz Vector 171 Occ=0.000000D+00 E= 3.790791D+00 MO Center= -1.3D-01, 3.4D-01, -1.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -2.251801 6 N s 97 2.189566 4 C s 99 -1.632825 4 C py 126 1.504568 5 O s 156 1.476489 6 N px 159 -1.455778 6 N s 184 1.226138 7 N s 68 -1.160525 3 N s 25 1.116899 1 C dxy 10 1.030356 1 C s Vector 172 Occ=0.000000D+00 E= 3.835157D+00 MO Center= -3.4D-01, 4.3D-02, -2.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.450380 3 N s 99 4.396752 4 C py 97 -4.242347 4 C s 69 3.916322 3 N px 126 -3.894452 5 O s 155 3.783800 6 N s 10 -3.420828 1 C s 72 3.266343 3 N s 156 -2.237204 6 N px 12 -2.190672 1 C py Vector 173 Occ=0.000000D+00 E= 3.926730D+00 MO Center= 3.2D-01, 3.7D-01, 2.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.574126 7 N s 97 2.892802 4 C s 39 -2.864316 2 O s 12 -2.278573 1 C py 10 -2.226947 1 C s 188 2.059327 7 N s 111 -1.827089 4 C dxx 93 -1.668324 4 C s 112 -1.667557 4 C dxy 226 -1.631657 10 H s Vector 174 Occ=0.000000D+00 E= 3.964289D+00 MO Center= 1.0D+00, -1.6D-01, 1.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.250154 4 C s 99 -1.717081 4 C py 155 -1.567370 6 N s 126 1.279067 5 O s 68 -1.254955 3 N s 156 1.234847 6 N px 183 -1.120564 7 N pz 69 -1.099179 3 N px 72 -1.100218 3 N s 157 1.020539 6 N py Vector 175 Occ=0.000000D+00 E= 4.035301D+00 MO Center= -3.6D-01, -1.6D+00, 1.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.508600 3 N s 184 -3.045720 7 N s 155 2.763919 6 N s 99 2.152492 4 C py 11 2.002180 1 C px 12 -1.964999 1 C py 70 -1.941354 3 N py 188 -1.798565 7 N s 69 1.722062 3 N px 97 -1.478763 4 C s Vector 176 Occ=0.000000D+00 E= 4.051548D+00 MO Center= -3.6D-01, 8.8D-02, -1.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.774137 1 C dxy 39 -1.511903 2 O s 68 1.509856 3 N s 216 1.431444 9 H s 73 1.346064 3 N px 69 1.162391 3 N px 12 -1.077317 1 C py 71 1.024424 3 N pz 226 -1.025987 10 H s 97 -0.863507 4 C s Vector 177 Occ=0.000000D+00 E= 4.073753D+00 MO Center= -4.4D-01, -1.2D-01, -2.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.302012 1 C dxy 10 2.125446 1 C s 68 -2.031198 3 N s 97 1.819937 4 C s 155 -1.530255 6 N s 72 -1.411169 3 N s 99 -1.405778 4 C py 39 -1.395210 2 O s 226 -1.271608 10 H s 14 1.232843 1 C s Vector 178 Occ=0.000000D+00 E= 4.099345D+00 MO Center= 8.0D-01, 1.6D-01, 1.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.629045 3 N s 155 1.561998 6 N s 156 -1.407056 6 N px 12 -1.363241 1 C py 98 -1.336911 4 C px 99 1.319957 4 C py 158 -1.256586 6 N pz 39 -1.213957 2 O s 126 -1.199040 5 O s 154 1.073311 6 N pz Vector 179 Occ=0.000000D+00 E= 4.127598D+00 MO Center= 2.5D-01, 1.4D-01, 3.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.280886 7 N s 157 2.634131 6 N py 39 -2.139458 2 O s 12 -1.947588 1 C py 98 -1.815012 4 C px 70 -1.430514 3 N py 186 1.366777 7 N py 25 1.271947 1 C dxy 82 -1.233731 3 N dxx 188 1.182539 7 N s Vector 180 Occ=0.000000D+00 E= 4.173099D+00 MO Center= -4.5D-01, -9.2D-01, 6.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.896178 3 N s 99 3.888774 4 C py 184 -3.454624 7 N s 155 3.411615 6 N s 159 3.222480 6 N s 126 -3.163934 5 O s 97 -2.983122 4 C s 188 -2.546700 7 N s 72 2.146252 3 N s 11 1.846998 1 C px Vector 181 Occ=0.000000D+00 E= 4.220213D+00 MO Center= 4.4D-01, 1.6D-01, 7.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.742913 6 N s 68 3.198243 3 N s 93 -2.067223 4 C s 184 2.067279 7 N s 114 -1.999597 4 C dyy 111 -1.921946 4 C dxx 101 1.883359 4 C s 156 -1.831073 6 N px 159 -1.831444 6 N s 69 1.809265 3 N px Vector 182 Occ=0.000000D+00 E= 4.312898D+00 MO Center= 1.1D-01, -3.4D-01, 8.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.442367 3 N s 97 -3.976361 4 C s 69 2.970112 3 N px 155 2.505154 6 N s 70 -2.333787 3 N py 11 2.297851 1 C px 39 2.181946 2 O s 10 -2.122408 1 C s 72 1.956101 3 N s 156 -1.907737 6 N px Vector 183 Occ=0.000000D+00 E= 4.322380D+00 MO Center= -5.1D-01, 6.5D-02, -4.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.287249 4 C s 68 -3.688207 3 N s 114 3.090176 4 C dyy 156 2.932848 6 N px 69 -2.713377 3 N px 99 -2.557132 4 C py 155 -2.524132 6 N s 184 -2.198745 7 N s 11 2.042927 1 C px 39 1.825838 2 O s Vector 184 Occ=0.000000D+00 E= 4.868928D+00 MO Center= 1.3D-01, -5.8D-02, 4.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.291615 3 N dyz 184 -1.060600 7 N s 167 0.910397 6 N dyz 86 -0.893004 3 N dyz 196 0.823368 7 N dyz 173 -0.785455 6 N dyz 194 0.726367 7 N dxz 11 0.688908 1 C px 202 -0.689355 7 N dyz 200 -0.576731 7 N dxz Vector 185 Occ=0.000000D+00 E= 4.906663D+00 MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.167473 6 N dxz 167 -1.021893 6 N dyz 184 -1.013472 7 N s 194 1.002250 7 N dxz 171 -0.877111 6 N dxz 155 -0.819351 6 N s 200 -0.742795 7 N dxz 173 0.699117 6 N dyz 69 -0.640976 3 N px 98 0.590760 4 C px Vector 186 Occ=0.000000D+00 E= 4.914441D+00 MO Center= 6.3D-01, -5.7D-01, 1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.559714 7 N s 6 -3.112719 1 C s 24 -2.516057 1 C dxx 27 -2.002138 1 C dyy 185 -1.933937 7 N px 68 -1.875812 3 N s 181 -1.864058 7 N px 198 1.656774 7 N dxx 7 -1.647719 1 C px 10 1.586032 1 C s Vector 187 Occ=0.000000D+00 E= 4.950863D+00 MO Center= 6.2D-01, -6.2D-01, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.561960 7 N dyz 202 -1.208074 7 N dyz 10 -1.020966 1 C s 194 -0.778958 7 N dxz 86 0.654301 3 N dyz 80 -0.650338 3 N dyz 200 0.532568 7 N dxz 28 0.526563 1 C dyz 6 0.504033 1 C s 68 0.506243 3 N s Vector 188 Occ=0.000000D+00 E= 4.972545D+00 MO Center= 1.6D-01, 9.3D-02, 3.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.124864 4 C s 10 2.847709 1 C s 155 2.564549 6 N s 184 -2.263305 7 N s 93 1.495211 4 C s 66 -1.308923 3 N py 95 -1.203605 4 C py 157 -1.161019 6 N py 83 -1.151859 3 N dxy 6 -1.138728 1 C s Vector 189 Occ=0.000000D+00 E= 5.003283D+00 MO Center= 1.5D-01, 2.9D-01, 2.6D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.600102 1 C s 97 -1.248512 4 C s 167 1.136455 6 N dyz 80 -0.989210 3 N dyz 173 -0.939962 6 N dyz 86 0.816163 3 N dyz 155 0.740857 6 N s 84 0.714471 3 N dxz 78 -0.707763 3 N dxz 225 -0.692329 10 H s Vector 190 Occ=0.000000D+00 E= 5.033968D+00 MO Center= -7.2D-01, -8.5D-02, -8.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.518295 3 N dxz 84 -1.409841 3 N dxz 68 -1.269113 3 N s 184 -1.271058 7 N s 10 1.183201 1 C s 69 -1.029584 3 N px 80 -0.712647 3 N dyz 86 0.630164 3 N dyz 215 -0.616289 9 H s 70 0.547575 3 N py Vector 191 Occ=0.000000D+00 E= 5.072053D+00 MO Center= 5.9D-01, 2.4D-02, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.360391 6 N dxz 68 -1.351212 3 N s 10 1.330881 1 C s 171 -1.266658 6 N dxz 184 -1.094016 7 N s 200 0.985421 7 N dxz 194 -0.971164 7 N dxz 97 0.734983 4 C s 26 0.661272 1 C dxz 155 -0.664309 6 N s Vector 192 Occ=0.000000D+00 E= 5.090733D+00 MO Center= 1.5D-01, 3.1D-01, 1.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.091244 3 N s 184 3.676957 7 N s 97 -2.536866 4 C s 188 -2.407765 7 N s 157 2.254660 6 N py 159 2.223409 6 N s 10 -2.159599 1 C s 186 1.840589 7 N py 126 1.527407 5 O s 155 -1.503645 6 N s Vector 193 Occ=0.000000D+00 E= 5.109099D+00 MO Center= -6.8D-01, -1.3D+00, 5.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.249671 2 O pz 155 -1.153622 6 N s 34 -1.013761 2 O pz 10 0.920753 1 C s 42 -0.805393 2 O pz 188 -0.737052 7 N s 84 -0.698069 3 N dxz 184 -0.700120 7 N s 78 0.687755 3 N dxz 25 0.596319 1 C dxy Vector 194 Occ=0.000000D+00 E= 5.122043D+00 MO Center= -1.8D-01, 1.7D-01, -2.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.476127 7 N s 10 2.385048 1 C s 155 -1.752891 6 N s 215 1.685930 9 H s 65 1.170382 3 N px 82 -1.078184 3 N dxx 69 0.953154 3 N px 25 0.934653 1 C dxy 97 0.906363 4 C s 6 -0.879383 1 C s Vector 195 Occ=0.000000D+00 E= 5.154458D+00 MO Center= 6.5D-01, 1.1D-01, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.468874 3 N s 170 2.194407 6 N dxy 157 -1.954447 6 N py 155 -1.865345 6 N s 101 -1.757887 4 C s 126 -1.745252 5 O s 14 1.667153 1 C s 39 1.569837 2 O s 98 1.498130 4 C px 93 1.406113 4 C s Vector 196 Occ=0.000000D+00 E= 5.206164D+00 MO Center= -2.7D-01, 2.1D+00, -1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.443515 5 O pz 121 -1.166881 5 O pz 184 -0.892152 7 N s 129 -0.854320 5 O pz 68 -0.805978 3 N s 133 0.495149 5 O pz 155 0.477158 6 N s 104 -0.467907 4 C pz 171 0.466568 6 N dxz 6 0.428275 1 C s Vector 197 Occ=0.000000D+00 E= 5.227853D+00 MO Center= 1.2D-01, 1.3D-01, 2.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.544424 7 N s 68 1.963725 3 N s 126 1.967420 5 O s 12 -1.850617 1 C py 170 -1.829615 6 N dxy 185 -1.721298 7 N px 83 -1.656762 3 N dxy 199 -1.469291 7 N dxy 99 -1.429770 4 C py 6 -1.331732 1 C s Vector 198 Occ=0.000000D+00 E= 5.275737D+00 MO Center= 7.1D-01, -2.0D-01, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.816318 6 N s 184 -5.792080 7 N s 186 -2.373327 7 N py 39 1.957989 2 O s 12 1.929030 1 C py 159 -1.780965 6 N s 11 1.742789 1 C px 199 1.612160 7 N dxy 193 -1.327298 7 N dxy 97 -1.218873 4 C s Vector 199 Occ=0.000000D+00 E= 5.295462D+00 MO Center= -4.8D-01, -3.5D-02, -5.6D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.733459 6 N s 188 -3.496568 7 N s 101 -3.300503 4 C s 68 -3.226774 3 N s 155 -3.072582 6 N s 83 -2.892323 3 N dxy 14 2.837396 1 C s 99 -2.083283 4 C py 93 2.010374 4 C s 16 1.594203 1 C py Vector 200 Occ=0.000000D+00 E= 5.327653D+00 MO Center= 6.0D-01, 2.0D-01, 9.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.461347 6 N s 184 -2.232119 7 N s 99 1.906358 4 C py 126 -1.436328 5 O s 156 -1.250543 6 N px 130 -1.038987 5 O s 186 -1.018601 7 N py 98 -0.984088 4 C px 170 -0.968739 6 N dxy 112 0.918413 4 C dxy Vector 201 Occ=0.000000D+00 E= 5.391808D+00 MO Center= -3.1D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.140600 7 N s 10 -1.916896 1 C s 159 -1.593064 6 N s 14 -1.378225 1 C s 216 1.151113 9 H s 101 1.130767 4 C s 6 1.101763 1 C s 85 -1.102869 3 N dyy 98 1.076452 4 C px 123 1.076753 5 O px Vector 202 Occ=0.000000D+00 E= 5.591239D+00 MO Center= 7.9D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.592651 7 N s 155 -3.800497 6 N s 159 2.931278 6 N s 188 -2.639990 7 N s 25 2.626537 1 C dxy 180 -1.910739 7 N s 97 -1.768474 4 C s 101 -1.712476 4 C s 225 1.690054 10 H s 203 -1.474378 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.748519D+00 MO Center= 5.1D-02, 3.4D-01, -6.7D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.793450 7 N s 159 -2.620751 6 N s 215 2.482842 9 H s 72 2.454436 3 N s 112 -2.358639 4 C dxy 65 1.751317 3 N px 152 1.747733 6 N px 225 -1.746901 10 H s 69 1.504838 3 N px 68 -1.434324 3 N s Vector 204 Occ=0.000000D+00 E= 5.791997D+00 MO Center= 3.1D-01, 2.9D-01, 4.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.781303 4 C s 114 -1.620643 4 C dyy 156 1.452362 6 N px 126 1.414250 5 O s 159 -1.416922 6 N s 99 -1.281284 4 C py 170 1.253718 6 N dxy 153 -1.146199 6 N py 225 -1.128576 10 H s 98 1.113087 4 C px Vector 205 Occ=0.000000D+00 E= 5.796934D+00 MO Center= -4.5D-01, -1.1D+00, 6.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.968328 3 N s 184 1.938681 7 N s 112 -1.871562 4 C dxy 69 1.708420 3 N px 12 -1.655946 1 C py 10 -1.573538 1 C s 97 -1.555755 4 C s 36 1.473426 2 O px 25 -1.392206 1 C dxy 72 1.389505 3 N s Vector 206 Occ=0.000000D+00 E= 5.960850D+00 MO Center= -1.3D-01, -5.6D-01, 6.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.595180 6 N s 27 -2.119488 1 C dyy 68 1.671733 3 N s 7 1.628548 1 C px 112 1.462716 4 C dxy 11 1.408406 1 C px 114 -1.410706 4 C dyy 184 -1.385390 7 N s 170 1.352038 6 N dxy 72 1.322650 3 N s Vector 207 Occ=0.000000D+00 E= 5.987298D+00 MO Center= -7.6D-02, 3.3D-01, -2.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.760028 3 N s 215 -3.142023 9 H s 225 2.776173 10 H s 155 -2.371623 6 N s 82 2.096653 3 N dxx 170 -1.680677 6 N dxy 159 1.526103 6 N s 156 -1.511354 6 N px 221 -1.452153 9 H px 72 -1.295726 3 N s Vector 208 Occ=0.000000D+00 E= 6.281459D+00 MO Center= -5.9D-01, -1.4D+00, 7.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.512319 1 C dxy 37 -1.995685 2 O py 8 -1.569046 1 C py 27 1.410126 1 C dyy 54 -1.346530 2 O dxy 93 1.240086 4 C s 7 -1.228162 1 C px 101 -1.181130 4 C s 155 -1.180054 6 N s 33 1.131192 2 O py Vector 209 Occ=0.000000D+00 E= 6.613290D+00 MO Center= -3.0D-01, 1.7D+00, -1.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.521066 4 C dyy 95 2.875238 4 C py 124 2.383612 5 O py 93 2.078976 4 C s 25 -1.773784 1 C dxy 143 -1.704400 5 O dyy 155 -1.668317 6 N s 126 -1.625368 5 O s 112 -1.539467 4 C dxy 128 1.481202 5 O py Vector 210 Occ=0.000000D+00 E= 6.841974D+00 MO Center= -4.3D-01, 1.7D+00, -1.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.694093 5 O dxz 142 -0.881526 5 O dxz 49 0.600379 2 O dxz 113 0.429506 4 C dxz 138 0.398055 5 O dyz 51 -0.369130 2 O dyz 55 -0.353610 2 O dxz 134 -0.260783 5 O dxx 139 0.231863 5 O dzz 57 0.220705 2 O dyz Vector 211 Occ=0.000000D+00 E= 6.863991D+00 MO Center= -8.3D-01, -1.5D+00, 4.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.570711 2 O dxz 55 -0.948503 2 O dxz 136 -0.725752 5 O dxz 51 -0.587742 2 O dyz 142 0.388634 5 O dxz 52 0.372073 2 O dzz 57 0.366711 2 O dyz 26 0.311221 1 C dxz 48 0.311900 2 O dxy 47 -0.302091 2 O dxx Vector 212 Occ=0.000000D+00 E= 6.910265D+00 MO Center= -3.4D-01, 2.4D+00, -2.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.412587 4 C dyy 126 -0.996347 5 O s 134 -0.922212 5 O dxx 95 0.885240 4 C py 112 -0.870034 4 C dxy 139 0.866572 5 O dzz 99 0.680016 4 C py 93 0.674934 4 C s 124 0.656200 5 O py 159 0.652252 6 N s Vector 213 Occ=0.000000D+00 E= 6.931302D+00 MO Center= -9.1D-01, -2.1D+00, 8.5D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.781226 2 O dyz 57 -1.203090 2 O dyz 49 0.787162 2 O dxz 28 -0.620697 1 C dyz 55 -0.521236 2 O dxz 26 -0.444746 1 C dxz 42 -0.343240 2 O pz 215 0.299407 9 H s 48 -0.236471 2 O dxy 84 0.236459 3 N dxz Vector 214 Occ=0.000000D+00 E= 7.087934D+00 MO Center= -3.4D-01, 2.4D+00, -2.2D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.924654 5 O dyz 144 -1.429913 5 O dyz 115 -1.032835 4 C dyz 129 0.531079 5 O pz 136 -0.339769 5 O dxz 135 -0.335464 5 O dxy 171 0.266279 6 N dxz 141 0.256009 5 O dxy 142 0.254066 5 O dxz 84 -0.236783 3 N dxz Vector 215 Occ=0.000000D+00 E= 7.180460D+00 MO Center= -9.0D-01, -2.0D+00, 8.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.530510 2 O s 40 1.875560 2 O px 27 -1.644890 1 C dyy 205 -1.594446 8 H s 184 1.413704 7 N s 47 -1.047758 2 O dxx 25 1.020029 1 C dxy 6 -1.014500 1 C s 159 -0.948777 6 N s 58 -0.923658 2 O dzz Vector 216 Occ=0.000000D+00 E= 7.294228D+00 MO Center= -7.0D-01, -4.4D-01, -2.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.135427 2 O s 126 3.086806 5 O s 41 1.477845 2 O py 159 -1.463959 6 N s 128 -1.437217 5 O py 24 -1.364090 1 C dxx 114 -1.282574 4 C dyy 111 -1.258668 4 C dxx 6 -1.162932 1 C s 25 -1.124769 1 C dxy Vector 217 Occ=0.000000D+00 E= 7.308217D+00 MO Center= -3.3D-01, 2.4D+00, -2.2D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.645613 4 C dxy 135 -1.800330 5 O dxy 141 1.714140 5 O dxy 127 -0.991517 5 O px 184 -0.881454 7 N s 151 0.672348 6 N s 111 -0.638911 4 C dxx 159 0.633728 6 N s 64 -0.593602 3 N s 169 0.570652 6 N dxx Vector 218 Occ=0.000000D+00 E= 7.360083D+00 MO Center= -6.0D-01, 2.4D-01, -7.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.956371 5 O s 39 5.442502 2 O s 99 2.791401 4 C py 114 2.673021 4 C dyy 128 2.542460 5 O py 12 2.522561 1 C py 184 -1.667532 7 N s 93 1.498119 4 C s 24 -1.450763 1 C dxx 6 -1.343289 1 C s Vector 219 Occ=0.000000D+00 E= 7.445430D+00 MO Center= -8.9D-01, -1.8D+00, 6.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.159266 7 N s 126 2.883707 5 O s 159 -2.712646 6 N s 101 2.569002 4 C s 41 -2.464288 2 O py 54 -2.254044 2 O dxy 11 -2.228601 1 C px 14 -2.209382 1 C s 184 2.080605 7 N s 48 1.956200 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.781607D+00 MO Center= -2.8D-01, -7.8D-01, 5.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.173593 1 C s 6 5.570492 1 C s 97 3.513307 4 C s 18 -3.079819 1 C dxx 23 -3.080849 1 C dzz 21 -3.045252 1 C dyy 24 -2.957268 1 C dxx 27 -2.934848 1 C dyy 29 -2.892040 1 C dzz 93 1.766876 4 C s Vector 221 Occ=0.000000D+00 E= 8.874584D+00 MO Center= -1.3D-01, 1.1D+00, -9.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.052230 4 C s 93 5.454238 4 C s 159 -3.568598 6 N s 114 -3.204159 4 C dyy 188 3.095772 7 N s 108 -3.057640 4 C dyy 110 -3.017138 4 C dzz 105 -2.987937 4 C dxx 116 -2.843989 4 C dzz 111 -2.788933 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273096D+01 MO Center= 1.0D+00, -2.1D-01, 1.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.176224 7 N s 155 -5.947663 6 N s 188 -5.029226 7 N s 180 4.908407 7 N s 159 4.483606 6 N s 151 -3.855136 6 N s 14 2.725688 1 C s 197 -2.501134 7 N dzz 192 -2.487945 7 N dxx 195 -2.428439 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281299D+01 MO Center= -9.6D-01, 1.6D-01, -1.5D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.648834 3 N s 64 6.405027 3 N s 81 -3.266183 3 N dzz 79 -3.218999 3 N dyy 76 -3.190279 3 N dxx 82 -3.037166 3 N dxx 85 -2.945600 3 N dyy 87 -2.799188 3 N dzz 72 -2.011370 3 N s 60 -1.877868 3 N s Vector 224 Occ=0.000000D+00 E= 1.288088D+01 MO Center= 1.0D+00, 3.8D-02, 1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.265408 6 N s 151 5.210142 6 N s 180 4.595815 7 N s 184 3.887064 7 N s 166 -2.541328 6 N dyy 168 -2.497814 6 N dzz 163 -2.457085 6 N dxx 172 -2.165353 6 N dyy 195 -2.126215 7 N dyy 169 -2.095074 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.767194D+01 MO Center= -8.6D-01, -1.6D+00, 4.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.168203 2 O s 39 6.124976 2 O s 47 -3.110157 2 O dxx 50 -3.102088 2 O dyy 52 -3.116732 2 O dzz 122 2.839071 5 O s 56 -2.635516 2 O dyy 43 -2.601956 2 O s 53 -2.603169 2 O dxx 58 -2.613426 2 O dzz Vector 226 Occ=0.000000D+00 E= 1.777532D+01 MO Center= -4.2D-01, 1.8D+00, -1.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.954847 5 O s 122 6.929578 5 O s 39 -3.262489 2 O s 137 -3.123325 5 O dyy 134 -3.102274 5 O dxx 139 -3.109049 5 O dzz 99 -3.014448 4 C py 140 -2.771350 5 O dxx 145 -2.757866 5 O dzz 155 -2.694889 6 N s Vector 227 Occ=0.000000D+00 E= 3.578829D+01 MO Center= -1.1D-01, 1.1D+00, -9.6D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.341021 4 C s 93 5.076872 4 C s 89 -4.492361 4 C s 159 -4.029804 6 N s 111 -3.345248 4 C dxx 116 -3.336283 4 C dzz 188 3.312015 7 N s 114 -3.257966 4 C dyy 110 -2.830536 4 C dzz 105 -2.739103 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.587174D+01 MO Center= -2.8D-01, -8.6D-01, 6.3D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.743807 1 C s 6 5.242011 1 C s 2 -4.503957 1 C s 97 3.771309 4 C s 29 -3.311912 1 C dzz 27 -3.212660 1 C dyy 24 -3.133239 1 C dxx 23 -2.840665 1 C dzz 18 -2.724752 1 C dxx 21 -2.710045 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.023955D+01 MO Center= 7.2D-01, -3.5D-01, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.908688 7 N s 180 4.261901 7 N s 188 -3.726699 7 N s 176 -3.544120 7 N s 68 3.244405 3 N s 155 3.124568 6 N s 151 2.600450 6 N s 201 -2.202530 7 N dyy 203 -2.140355 7 N dzz 175 2.109869 7 N s Vector 230 Occ=0.000000D+00 E= 5.117649D+01 MO Center= 7.8D-01, 5.7D-02, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.296472 6 N s 184 -6.935580 7 N s 188 5.288678 7 N s 159 -4.941542 6 N s 68 3.804938 3 N s 147 -3.262802 6 N s 151 3.191246 6 N s 180 -2.740776 7 N s 101 2.673713 4 C s 176 2.659827 7 N s Vector 231 Occ=0.000000D+00 E= 5.132648D+01 MO Center= -4.4D-01, 2.7D-01, -8.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.134767 3 N s 155 -4.265831 6 N s 64 4.169485 3 N s 60 -3.879361 3 N s 159 3.845805 6 N s 82 -2.914824 3 N dxx 72 -2.851172 3 N s 85 -2.744890 3 N dyy 87 -2.554630 3 N dzz 151 -2.492898 6 N s Vector 232 Occ=0.000000D+00 E= 6.706773D+01 MO Center= -5.8D-01, 6.2D-01, -1.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.729081 5 O s 122 3.986085 5 O s 39 3.593745 2 O s 118 -3.377822 5 O s 35 3.352323 2 O s 31 -2.728905 2 O s 117 2.113983 5 O s 140 -1.988730 5 O dxx 43 -1.978020 2 O s 145 -1.985586 5 O dzz Vector 233 Occ=0.000000D+00 E= 6.741706D+01 MO Center= -7.0D-01, -3.5D-01, -3.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.866278 2 O s 126 -5.856472 5 O s 35 3.983187 2 O s 31 -3.405703 2 O s 184 -3.066645 7 N s 122 -3.044633 5 O s 118 2.742198 5 O s 99 2.712247 4 C py 155 2.558587 6 N s 30 2.120174 2 O s center of mass -------------- x = -0.19834467 y = 0.11083122 z = 0.01094689 moments of inertia (a.u.) ------------------ 796.262974413888 -70.915703507222 -27.977152656216 -70.915703507222 249.061108280516 60.553176563365 -27.977152656216 60.553176563365 1026.222089673431 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.050952 5.123359 5.123359 -10.297670 1 0 1 0 -1.293902 -2.728076 -2.728076 4.162250 1 0 0 1 0.138292 -0.313287 -0.313287 0.764866 2 2 0 0 -25.456683 -80.698763 -80.698763 135.940844 2 1 1 0 2.297966 -18.079713 -18.079713 38.457392 2 1 0 1 -0.044068 -7.503660 -7.503660 14.963253 2 0 2 0 -33.192782 -221.741285 -221.741285 410.289788 2 0 1 1 0.163694 15.857934 15.857934 -31.552175 2 0 0 2 -30.176280 -17.613086 -17.613086 5.049892 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.555306 -1.842159 0.135155 -0.000413 0.000627 0.001110 2 O -1.749239 -4.060645 0.172099 -0.000140 -0.000842 -0.000751 3 N -1.888209 0.317565 -0.294177 0.000987 -0.000441 -0.001377 4 C -0.191379 2.350626 -0.199928 -0.001523 -0.000068 -0.001551 5 O -0.641180 4.572586 -0.433805 0.000154 -0.000007 0.001077 6 N 2.045780 1.139037 0.258602 0.000898 0.000657 0.000592 7 N 1.820981 -1.469004 0.438056 0.000577 -0.000191 0.000384 8 H -0.524905 -5.351201 0.560862 -0.000396 0.000325 0.000236 9 H -3.775353 0.500026 -0.395472 -0.000195 0.000238 0.000724 10 H 3.756177 1.953912 0.264390 0.000051 -0.000298 -0.000444 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 14.87 | ---------------------------------------- | WALL | 0.01 | 14.89 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 18 -392.70899843 -2.9D-05 0.00073 0.00026 0.01163 0.04462 2000.0 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33333 0.00070 2 Stretch 1 3 1.36209 -0.00010 3 Stretch 1 7 1.28294 0.00067 4 Stretch 2 8 0.96358 -0.00044 5 Stretch 3 4 1.40221 -0.00025 6 Stretch 3 9 1.00472 0.00018 7 Stretch 4 5 1.20603 -0.00015 8 Stretch 4 6 1.36801 0.00073 9 Stretch 6 7 1.38848 0.00021 10 Stretch 6 10 1.00258 -0.00008 11 Bend 1 2 8 107.97252 0.00004 12 Bend 1 3 4 107.83242 0.00037 13 Bend 1 3 9 127.17365 -0.00015 14 Bend 1 7 6 103.20395 -0.00026 15 Bend 2 1 3 119.72547 -0.00025 16 Bend 2 1 7 126.73658 0.00018 17 Bend 3 1 7 113.53158 0.00007 18 Bend 3 4 5 128.16977 0.00013 19 Bend 3 4 6 101.58838 0.00008 20 Bend 4 3 9 124.37767 -0.00026 21 Bend 4 6 7 113.81811 -0.00025 22 Bend 4 6 10 125.46538 0.00022 23 Bend 5 4 6 130.23490 -0.00021 24 Bend 7 6 10 120.30797 0.00004 25 Torsion 1 3 4 5 -178.36031 0.00031 26 Torsion 1 3 4 6 0.75132 0.00010 27 Torsion 1 7 6 4 -1.12270 0.00005 28 Torsion 1 7 6 10 -174.17915 0.00003 29 Torsion 2 1 3 4 179.26121 0.00001 30 Torsion 2 1 3 9 8.01924 0.00029 31 Torsion 2 1 7 6 -179.30405 -0.00008 32 Torsion 3 1 2 8 -177.89388 0.00010 33 Torsion 3 1 7 6 1.62514 0.00002 34 Torsion 3 4 6 7 0.20954 -0.00009 35 Torsion 3 4 6 10 172.84721 -0.00008 36 Torsion 4 3 1 7 -1.59626 -0.00009 37 Torsion 5 4 3 9 -6.81338 0.00005 38 Torsion 5 4 6 7 179.29466 -0.00030 39 Torsion 5 4 6 10 -8.06768 -0.00030 40 Torsion 6 4 3 9 172.29825 -0.00016 41 Torsion 7 1 2 8 3.08713 0.00021 42 Torsion 7 1 3 9 -172.83823 0.00019 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 2001.3 Time prior to 1st pass: 2001.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7086592815 -6.95D+02 3.54D-04 2.21D-03 2008.0 d= 0,ls=0.0,diis 2 -392.7089869073 -3.28D-04 4.64D-05 6.03D-05 2015.0 d= 0,ls=0.0,diis 3 -392.7090008839 -1.40D-05 1.13D-05 1.55D-05 2021.9 d= 0,ls=0.0,diis 4 -392.7090022137 -1.33D-06 5.77D-06 4.24D-06 2028.9 d= 0,ls=0.0,diis 5 -392.7090026725 -4.59D-07 1.67D-06 3.08D-07 2035.8 Total DFT energy = -392.709002672458 One electron energy = -1134.591109240230 Coulomb energy = 488.962471627675 Exchange-Corr. energy = -49.823088839511 Nuclear repulsion energy = 302.742723779607 Numeric. integr. density = 51.999986155952 Total iterative time = 34.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970487D+01 MO Center= -9.2D-01, -2.1D+00, 1.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553998 2 O s 31 0.464394 2 O s 39 0.025295 2 O s Vector 2 Occ=2.000000D+00 E=-1.960251D+01 MO Center= -3.4D-01, 2.4D+00, -2.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553996 5 O s 118 0.464457 5 O s 126 0.029917 5 O s Vector 3 Occ=2.000000D+00 E=-1.482352D+01 MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560328 6 N s 147 0.458883 6 N s 155 0.039533 6 N s Vector 4 Occ=2.000000D+00 E=-1.481949D+01 MO Center= -1.0D+00, 1.7D-01, -1.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560312 3 N s 60 0.458892 3 N s 68 0.038024 3 N s Vector 5 Occ=2.000000D+00 E=-1.479190D+01 MO Center= 9.6D-01, -7.8D-01, 2.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560345 7 N s 176 0.458862 7 N s 184 0.040963 7 N s 188 -0.029102 7 N s Vector 6 Occ=2.000000D+00 E=-1.069523D+01 MO Center= -3.0D-01, -9.7D-01, 8.5D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566484 1 C s 2 0.453220 1 C s 10 0.069677 1 C s 6 0.028103 1 C s Vector 7 Occ=2.000000D+00 E=-1.069095D+01 MO Center= -9.9D-02, 1.2D+00, -1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566500 4 C s 89 0.453287 4 C s 97 0.068649 4 C s 93 0.026731 4 C s Vector 8 Occ=2.000000D+00 E=-1.260502D+00 MO Center= -4.7D-01, -1.4D+00, 9.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.405914 2 O s 39 0.250120 2 O s 6 0.212178 1 C s 64 0.152197 3 N s 180 0.142132 7 N s 31 -0.138510 2 O s 151 0.127644 6 N s 10 0.097682 1 C s 93 0.090836 4 C s 30 -0.089161 2 O s Vector 9 Occ=2.000000D+00 E=-1.209567D+00 MO Center= -1.2D-01, 1.7D-01, -3.3D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.271407 2 O s 151 -0.229669 6 N s 122 -0.227731 5 O s 93 -0.211070 4 C s 39 0.197280 2 O s 126 -0.174054 5 O s 64 -0.164248 3 N s 180 -0.129772 7 N s 97 -0.095419 4 C s 31 -0.092709 2 O s Vector 10 Occ=2.000000D+00 E=-1.147849D+00 MO Center= -2.6D-02, 1.2D+00, -8.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.394852 5 O s 126 0.262964 5 O s 180 -0.199340 7 N s 151 -0.165963 6 N s 118 -0.135988 5 O s 35 0.126803 2 O s 95 0.113831 4 C py 93 0.113154 4 C s 91 0.096602 4 C py 6 -0.089706 1 C s Vector 11 Occ=2.000000D+00 E=-1.047273D+00 MO Center= -3.4D-01, 1.2D-01, -3.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.419416 3 N s 151 -0.234982 6 N s 68 0.184206 3 N s 180 -0.173232 7 N s 60 -0.144141 3 N s 155 -0.123233 6 N s 184 -0.096417 7 N s 59 -0.092858 3 N s 147 0.082768 6 N s 6 0.074962 1 C s Vector 12 Occ=2.000000D+00 E=-9.398920D-01 MO Center= 5.3D-01, 1.4D-03, 1.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.301457 6 N s 180 -0.297848 7 N s 6 -0.216475 1 C s 122 -0.139236 5 O s 155 0.138877 6 N s 93 0.135815 4 C s 184 -0.119929 7 N s 35 0.113076 2 O s 147 -0.101236 6 N s 176 0.100491 7 N s Vector 13 Occ=2.000000D+00 E=-7.753135D-01 MO Center= -2.0D-01, -3.8D-01, 3.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.213765 4 C s 37 -0.178222 2 O py 66 0.153252 3 N py 152 -0.140833 6 N px 6 -0.135498 1 C s 7 0.129650 1 C px 33 -0.119978 2 O py 41 -0.117331 2 O py 225 -0.116847 10 H s 151 -0.114995 6 N s Vector 14 Occ=2.000000D+00 E=-7.554926D-01 MO Center= -3.0D-01, -1.8D-01, 1.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.238680 1 C s 180 -0.167386 7 N s 65 0.155189 3 N px 93 0.151772 4 C s 37 0.143751 2 O py 215 -0.143558 9 H s 64 -0.139308 3 N s 152 -0.128475 6 N px 153 0.114324 6 N py 68 -0.113262 3 N s Vector 15 Occ=2.000000D+00 E=-6.626760D-01 MO Center= -3.0D-01, -4.3D-01, 3.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.197930 1 C py 66 -0.157993 3 N py 93 -0.149379 4 C s 182 0.146380 7 N py 153 -0.141758 6 N py 37 -0.129187 2 O py 4 0.128318 1 C py 65 0.128341 3 N px 126 0.122701 5 O s 215 -0.119896 9 H s Vector 16 Occ=2.000000D+00 E=-6.349628D-01 MO Center= -1.2D-01, -6.4D-01, 7.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.213274 2 O py 153 -0.163010 6 N py 66 0.146235 3 N py 33 0.143317 2 O py 41 0.142121 2 O py 205 -0.133119 8 H s 8 -0.124087 1 C py 94 -0.114458 4 C px 93 0.113006 4 C s 149 -0.106864 6 N py Vector 17 Occ=2.000000D+00 E=-6.019737D-01 MO Center= -1.2D-02, 2.5D-01, -6.1D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.190880 6 N px 65 0.174618 3 N px 225 0.141090 10 H s 215 -0.132128 9 H s 94 -0.128563 4 C px 148 0.128359 6 N px 9 -0.124807 1 C pz 96 -0.119344 4 C pz 61 0.116459 3 N px 67 -0.101555 3 N pz Vector 18 Occ=2.000000D+00 E=-5.902533D-01 MO Center= -7.4D-02, 5.6D-02, 1.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.147374 6 N px 94 -0.143472 4 C px 9 0.142674 1 C pz 67 0.139529 3 N pz 65 0.133831 3 N px 38 0.131152 2 O pz 154 0.121544 6 N pz 42 0.112422 2 O pz 71 0.110802 3 N pz 183 0.109884 7 N pz Vector 19 Occ=2.000000D+00 E=-5.336653D-01 MO Center= -4.9D-01, 8.2D-01, -1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.267563 5 O s 124 0.255415 5 O py 36 0.217295 2 O px 122 0.208987 5 O s 120 0.180911 5 O py 95 -0.176874 4 C py 40 0.169027 2 O px 128 0.162743 5 O py 32 0.148135 2 O px 93 -0.147721 4 C s Vector 20 Occ=2.000000D+00 E=-5.122664D-01 MO Center= -4.2D-01, -4.6D-01, 2.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.269093 2 O pz 42 0.237816 2 O pz 34 0.179572 2 O pz 96 -0.167336 4 C pz 125 -0.153302 5 O pz 154 -0.132732 6 N pz 36 -0.130987 2 O px 129 -0.128846 5 O pz 9 0.119894 1 C pz 158 -0.112605 6 N pz Vector 21 Occ=2.000000D+00 E=-5.108004D-01 MO Center= -4.4D-01, -3.3D-01, -1.3D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.242073 2 O px 39 -0.194914 2 O s 40 0.187577 2 O px 124 -0.178580 5 O py 32 0.165175 2 O px 126 -0.145070 5 O s 38 0.130800 2 O pz 120 -0.126878 5 O py 7 -0.126239 1 C px 35 -0.124939 2 O s Vector 22 Occ=2.000000D+00 E=-4.296638D-01 MO Center= 2.0D-01, 4.1D-01, 2.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.224230 5 O pz 183 -0.220822 7 N pz 129 0.189900 5 O pz 154 -0.183636 6 N pz 187 -0.181729 7 N pz 38 0.159229 2 O pz 158 -0.155170 6 N pz 121 0.150145 5 O pz 42 0.146221 2 O pz 179 -0.142951 7 N pz Vector 23 Occ=2.000000D+00 E=-4.258217D-01 MO Center= 7.8D-01, -3.0D-01, 1.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.252599 7 N s 181 0.253639 7 N px 185 0.214754 7 N px 184 0.212740 7 N s 177 0.178068 7 N px 182 -0.173231 7 N py 186 -0.152721 7 N py 6 -0.141023 1 C s 123 0.134710 5 O px 151 -0.128913 6 N s Vector 24 Occ=2.000000D+00 E=-3.941972D-01 MO Center= -5.2D-01, 9.7D-02, -6.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.324682 3 N pz 71 0.299928 3 N pz 63 0.208745 3 N pz 154 -0.173751 6 N pz 38 -0.172081 2 O pz 42 -0.161803 2 O pz 158 -0.160028 6 N pz 125 -0.131956 5 O pz 34 -0.115113 2 O pz 129 -0.114606 5 O pz Vector 25 Occ=2.000000D+00 E=-3.572843D-01 MO Center= -1.1D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.362203 5 O px 127 0.329330 5 O px 119 0.245843 5 O px 184 -0.146910 7 N s 159 -0.144171 6 N s 112 0.142854 4 C dxy 66 0.128450 3 N py 182 0.108587 7 N py 153 -0.094458 6 N py 152 0.089989 6 N px Vector 26 Occ=2.000000D+00 E=-2.906546D-01 MO Center= 3.1D-01, 2.8D-01, 5.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.245212 6 N pz 154 0.236214 6 N pz 183 -0.228567 7 N pz 187 -0.225098 7 N pz 125 -0.213734 5 O pz 129 -0.198269 5 O pz 9 -0.164121 1 C pz 13 -0.155818 1 C pz 150 0.154298 6 N pz 179 -0.150578 7 N pz Vector 27 Occ=0.000000D+00 E=-1.170963D-02 MO Center= -6.8D-01, -2.3D+00, 2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.827099 4 C s 207 -1.717250 8 H s 188 1.515343 7 N s 16 -1.470903 1 C py 14 -1.413546 1 C s 72 1.232474 3 N s 217 -0.957943 9 H s 103 -0.603339 4 C py 73 -0.446820 3 N px 227 -0.443267 10 H s Vector 28 Occ=0.000000D+00 E= 6.585170D-03 MO Center= 2.5D-01, -3.9D-01, 8.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.589824 8 H s 227 -1.471135 10 H s 217 -1.338985 9 H s 16 1.065226 1 C py 188 0.995281 7 N s 160 0.685720 6 N px 161 0.517917 6 N py 226 -0.512142 10 H s 73 -0.492052 3 N px 130 0.455035 5 O s Vector 29 Occ=0.000000D+00 E= 1.168530D-02 MO Center= 2.2D-01, 4.5D-01, -1.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.160186 9 H s 227 -2.164878 10 H s 188 1.940753 7 N s 14 -1.597122 1 C s 101 1.529232 4 C s 160 1.506282 6 N px 73 1.467542 3 N px 159 -1.449234 6 N s 16 -0.951619 1 C py 216 0.722913 9 H s Vector 30 Occ=0.000000D+00 E= 4.143152D-02 MO Center= -2.7D-01, -3.9D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.599460 1 C pz 104 0.977151 4 C pz 73 0.961759 3 N px 160 0.723426 6 N px 75 -0.649769 3 N pz 72 0.607448 3 N s 216 0.548473 9 H s 10 -0.426994 1 C s 191 -0.420702 7 N pz 226 -0.416522 10 H s Vector 31 Occ=0.000000D+00 E= 5.147073D-02 MO Center= -1.2D-01, -1.3D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.331615 1 C s 101 4.984095 4 C s 72 -3.391895 3 N s 188 -3.117809 7 N s 97 1.894258 4 C s 10 1.815652 1 C s 217 -1.641818 9 H s 227 -1.588875 10 H s 159 -1.489480 6 N s 130 -1.401806 5 O s Vector 32 Occ=0.000000D+00 E= 5.977961D-02 MO Center= -1.2D+00, 8.5D-01, -1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -3.670019 4 C py 101 3.621106 4 C s 16 -2.973545 1 C py 159 -2.692562 6 N s 72 -2.352790 3 N s 15 -2.334602 1 C px 130 2.140921 5 O s 43 -2.090198 2 O s 207 -1.909459 8 H s 10 1.428631 1 C s Vector 33 Occ=0.000000D+00 E= 6.226984D-02 MO Center= 4.0D-01, -3.5D-01, 1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.982085 7 N s 15 -4.312894 1 C px 159 -2.776323 6 N s 72 -2.120862 3 N s 16 2.072264 1 C py 101 1.715885 4 C s 102 1.696398 4 C px 217 -1.606421 9 H s 130 -1.559104 5 O s 103 1.311248 4 C py Vector 34 Occ=0.000000D+00 E= 7.021953D-02 MO Center= 2.0D-01, -4.0D-01, 1.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.259988 4 C s 72 -0.817057 3 N s 14 0.773956 1 C s 159 -0.679876 6 N s 13 -0.674507 1 C pz 191 0.542355 7 N pz 217 -0.389016 9 H s 97 0.370804 4 C s 187 0.368125 7 N pz 9 -0.323445 1 C pz Vector 35 Occ=0.000000D+00 E= 8.363170D-02 MO Center= -3.5D-01, 3.6D-01, -6.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.054851 1 C pz 104 -1.706165 4 C pz 160 -0.935621 6 N px 159 0.801524 6 N s 191 -0.745297 7 N pz 101 -0.559336 4 C s 226 0.496934 10 H s 73 -0.459901 3 N px 100 0.462103 4 C pz 188 -0.413260 7 N s Vector 36 Occ=0.000000D+00 E= 9.119596D-02 MO Center= -2.7D-01, 9.4D-01, -1.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.866545 4 C pz 17 -1.015570 1 C pz 14 0.852452 1 C s 162 -0.780430 6 N pz 159 0.746091 6 N s 133 -0.663577 5 O pz 101 -0.617643 4 C s 188 -0.613806 7 N s 100 0.556074 4 C pz 103 0.554077 4 C py Vector 37 Occ=0.000000D+00 E= 9.640519D-02 MO Center= 1.4D-02, -8.2D-01, 8.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.084295 7 N s 72 6.737210 3 N s 14 5.074030 1 C s 16 -4.515420 1 C py 159 4.462520 6 N s 207 -3.725938 8 H s 101 -3.625249 4 C s 103 3.407002 4 C py 43 -3.074064 2 O s 102 2.939005 4 C px Vector 38 Occ=0.000000D+00 E= 1.089366D-01 MO Center= -1.6D-01, 9.3D-01, -1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.473182 6 N s 14 8.381470 1 C s 101 -7.701026 4 C s 102 -6.447250 4 C px 72 -3.420967 3 N s 227 3.086886 10 H s 103 3.050646 4 C py 217 -3.048384 9 H s 188 -2.664435 7 N s 15 -2.370772 1 C px Vector 39 Occ=0.000000D+00 E= 1.175288D-01 MO Center= 8.2D-02, -9.6D-01, 1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.077880 4 C s 14 -17.295603 1 C s 188 11.886592 7 N s 16 -10.493961 1 C py 159 -8.515607 6 N s 103 -7.767242 4 C py 207 -3.168147 8 H s 74 -2.785391 3 N py 190 2.698593 7 N py 161 2.602652 6 N py Vector 40 Occ=0.000000D+00 E= 1.365484D-01 MO Center= 1.8D-01, 1.6D-01, 1.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 -1.323897 3 N pz 14 1.235081 1 C s 97 1.113272 4 C s 162 0.985404 6 N pz 10 0.754207 1 C s 72 -0.600676 3 N s 191 0.552170 7 N pz 160 0.518146 6 N px 68 -0.452271 3 N s 227 -0.435934 10 H s Vector 41 Occ=0.000000D+00 E= 1.389330D-01 MO Center= -2.5D+00, 1.6D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.073966 6 N s 14 9.420363 1 C s 16 7.597302 1 C py 101 -7.539322 4 C s 188 -6.451177 7 N s 73 -6.024808 3 N px 217 -4.925853 9 H s 72 -4.843359 3 N s 103 3.498000 4 C py 190 -3.024674 7 N py Vector 42 Occ=0.000000D+00 E= 1.443634D-01 MO Center= 1.0D+00, 4.5D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.651077 7 N s 159 -6.887048 6 N s 14 6.844738 1 C s 161 5.246167 6 N py 101 -4.145598 4 C s 190 3.927977 7 N py 160 3.386668 6 N px 72 2.512363 3 N s 227 -2.370278 10 H s 74 1.861364 3 N py Vector 43 Occ=0.000000D+00 E= 1.534030D-01 MO Center= 1.7D+00, 5.4D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.730274 7 N s 159 -6.343897 6 N s 160 -4.447274 6 N px 190 3.968452 7 N py 227 3.474782 10 H s 73 -3.429494 3 N px 101 -3.250575 4 C s 161 2.388425 6 N py 97 -1.852804 4 C s 216 -1.825586 9 H s Vector 44 Occ=0.000000D+00 E= 1.726031D-01 MO Center= -3.9D-01, -1.2D+00, 9.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.946610 4 C s 16 -12.252189 1 C py 14 -9.677660 1 C s 159 -6.600494 6 N s 10 5.287679 1 C s 103 -5.151447 4 C py 188 4.649371 7 N s 207 -4.025126 8 H s 190 3.677479 7 N py 160 -2.560283 6 N px Vector 45 Occ=0.000000D+00 E= 1.856213D-01 MO Center= 3.7D-01, -5.2D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.364599 4 C s 101 -3.300087 4 C s 15 2.642911 1 C px 188 2.533577 7 N s 189 -2.388693 7 N px 103 2.218945 4 C py 160 2.103235 6 N px 190 2.051349 7 N py 72 1.997113 3 N s 43 1.940569 2 O s Vector 46 Occ=0.000000D+00 E= 1.996047D-01 MO Center= -2.0D-01, 2.4D-01, 1.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.390487 4 C s 72 -5.558795 3 N s 16 -4.770412 1 C py 159 -4.674341 6 N s 14 -4.059077 1 C s 97 3.716541 4 C s 103 -3.192986 4 C py 75 -1.713812 3 N pz 74 -1.678248 3 N py 73 -1.652768 3 N px Vector 47 Occ=0.000000D+00 E= 2.010787D-01 MO Center= 1.5D-01, 1.1D-01, -9.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.388740 4 C s 159 -6.063794 6 N s 16 -5.238266 1 C py 72 -4.790749 3 N s 14 -4.705275 1 C s 103 -3.793725 4 C py 97 3.426515 4 C s 162 1.941903 6 N pz 188 1.946539 7 N s 75 1.355932 3 N pz Vector 48 Occ=0.000000D+00 E= 2.078435D-01 MO Center= 6.3D-01, -8.2D-01, 1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.768717 7 N pz 101 2.323677 4 C s 162 -2.092169 6 N pz 14 -1.801771 1 C s 16 -1.623376 1 C py 17 -0.986962 1 C pz 75 0.905204 3 N pz 46 -0.688631 2 O pz 103 -0.649446 4 C py 189 -0.617010 7 N px Vector 49 Occ=0.000000D+00 E= 2.178162D-01 MO Center= 1.4D-01, -1.0D+00, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.730472 1 C s 72 -9.051270 3 N s 16 5.802889 1 C py 10 4.149032 1 C s 188 -4.131794 7 N s 97 3.889919 4 C s 101 -2.967838 4 C s 206 2.938674 8 H s 159 -2.889619 6 N s 43 -1.920997 2 O s Vector 50 Occ=0.000000D+00 E= 2.297016D-01 MO Center= -5.0D-01, 1.1D-01, -2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.184267 1 C s 74 5.343088 3 N py 16 5.315651 1 C py 15 -3.800094 1 C px 102 3.533290 4 C px 101 -3.127607 4 C s 190 -2.997381 7 N py 160 2.789647 6 N px 159 -2.471782 6 N s 161 -2.309928 6 N py Vector 51 Occ=0.000000D+00 E= 2.425909D-01 MO Center= -1.8D-01, -4.4D-01, -4.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.181175 6 N s 101 -11.152647 4 C s 14 8.447744 1 C s 72 -8.032930 3 N s 16 7.061060 1 C py 190 -6.140767 7 N py 188 -4.710958 7 N s 74 4.197501 3 N py 15 -3.800227 1 C px 43 -3.518350 2 O s Vector 52 Occ=0.000000D+00 E= 2.483362D-01 MO Center= -2.4D-01, -9.4D-01, 3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.593452 1 C s 101 -8.376981 4 C s 16 8.178205 1 C py 72 -5.788859 3 N s 10 5.724842 1 C s 161 5.620431 6 N py 188 5.188872 7 N s 73 -3.004275 3 N px 159 -2.714586 6 N s 97 2.508799 4 C s Vector 53 Occ=0.000000D+00 E= 2.503523D-01 MO Center= -5.0D-01, -1.2D+00, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.893038 6 N s 188 -3.645327 7 N s 161 -2.860516 6 N py 17 2.702314 1 C pz 46 -1.869749 2 O pz 14 -1.826758 1 C s 191 -1.509416 7 N pz 15 -1.457564 1 C px 190 -1.454722 7 N py 75 -1.251223 3 N pz Vector 54 Occ=0.000000D+00 E= 2.706195D-01 MO Center= -4.7D-02, 2.4D-01, -7.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.889932 1 C s 159 6.349152 6 N s 188 -6.112831 7 N s 73 -4.631621 3 N px 216 -4.170344 9 H s 226 -3.741059 10 H s 10 3.686230 1 C s 74 3.605139 3 N py 101 -2.772264 4 C s 97 2.372125 4 C s Vector 55 Occ=0.000000D+00 E= 2.823910D-01 MO Center= -3.7D-02, 2.6D-01, -8.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -10.763214 7 N s 14 10.353225 1 C s 101 -8.991230 4 C s 226 4.494388 10 H s 74 4.205630 3 N py 160 -4.137114 6 N px 73 4.067428 3 N px 43 -3.977003 2 O s 216 3.804170 9 H s 161 -3.509023 6 N py Vector 56 Occ=0.000000D+00 E= 2.930877D-01 MO Center= -1.9D-02, -1.5D-02, 1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.034818 7 N s 72 -11.973850 3 N s 161 8.901418 6 N py 159 -8.623019 6 N s 216 6.394987 9 H s 73 5.740323 3 N px 101 -4.912068 4 C s 190 4.919352 7 N py 102 -4.689859 4 C px 14 4.221412 1 C s Vector 57 Occ=0.000000D+00 E= 3.036263D-01 MO Center= -5.8D-01, -4.3D-01, 1.9D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.028516 6 N s 188 -5.999886 7 N s 72 5.368137 3 N s 101 -4.409708 4 C s 160 -3.677559 6 N px 16 -2.738904 1 C py 45 -2.575928 2 O py 189 2.296910 7 N px 206 -2.241610 8 H s 130 -2.200777 5 O s Vector 58 Occ=0.000000D+00 E= 3.178755D-01 MO Center= 1.8D-01, 4.3D-01, -4.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.941219 7 N s 159 -15.393904 6 N s 190 8.687756 7 N py 101 -7.212944 4 C s 14 5.879831 1 C s 206 4.136299 8 H s 103 3.920224 4 C py 161 3.720803 6 N py 160 -3.436967 6 N px 97 -3.402891 4 C s Vector 59 Occ=0.000000D+00 E= 3.205232D-01 MO Center= -3.5D-01, 1.7D+00, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.803386 7 N s 159 -4.303359 6 N s 104 -3.100655 4 C pz 133 2.520623 5 O pz 17 2.285257 1 C pz 190 1.846446 7 N py 46 -1.326959 2 O pz 191 -1.275714 7 N pz 162 1.188869 6 N pz 161 0.973875 6 N py Vector 60 Occ=0.000000D+00 E= 3.315805D-01 MO Center= -1.2D-01, 3.4D-01, -4.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -13.201731 4 C s 14 13.070956 1 C s 72 9.791287 3 N s 188 -9.120363 7 N s 73 8.574087 3 N px 103 5.800335 4 C py 160 5.640232 6 N px 97 -4.377658 4 C s 216 4.267740 9 H s 226 -4.194376 10 H s Vector 61 Occ=0.000000D+00 E= 3.386789D-01 MO Center= -9.7D-02, 1.5D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 25.398108 6 N s 188 -21.403713 7 N s 14 8.172484 1 C s 101 -8.085051 4 C s 190 -7.452249 7 N py 161 -6.658766 6 N py 103 4.433600 4 C py 160 4.304831 6 N px 102 -4.229859 4 C px 226 -3.911363 10 H s Vector 62 Occ=0.000000D+00 E= 3.451604D-01 MO Center= 2.2D-01, 1.4D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 31.859884 6 N s 188 -26.478111 7 N s 14 18.510918 1 C s 101 -18.416520 4 C s 103 9.196561 4 C py 16 8.252494 1 C py 161 -7.434260 6 N py 190 -7.419241 7 N py 160 -7.064453 6 N px 97 -5.434592 4 C s Vector 63 Occ=0.000000D+00 E= 3.637553D-01 MO Center= 8.4D-02, 3.8D-01, 1.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 27.985288 6 N s 188 -22.730663 7 N s 101 -20.091157 4 C s 14 17.761990 1 C s 16 15.114559 1 C py 72 -11.254901 3 N s 190 -10.484864 7 N py 161 -8.609094 6 N py 103 7.606042 4 C py 130 6.862728 5 O s Vector 64 Occ=0.000000D+00 E= 3.757995D-01 MO Center= -3.3D-01, -1.0D+00, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -12.818754 7 N s 43 12.286537 2 O s 101 -7.777981 4 C s 159 6.579274 6 N s 97 -5.694718 4 C s 160 -5.387850 6 N px 16 4.963040 1 C py 74 3.976499 3 N py 189 3.281153 7 N px 226 3.181558 10 H s Vector 65 Occ=0.000000D+00 E= 3.853780D-01 MO Center= -1.3D-01, -5.3D-01, 8.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.264250 4 C s 16 -10.503809 1 C py 159 -9.957946 6 N s 188 9.671271 7 N s 14 -7.944056 1 C s 190 6.595682 7 N py 43 -6.398807 2 O s 103 -5.931057 4 C py 160 -5.879999 6 N px 10 5.251165 1 C s Vector 66 Occ=0.000000D+00 E= 4.032479D-01 MO Center= -6.2D-01, 1.2D+00, -1.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.026740 5 O s 188 -10.045125 7 N s 74 -6.441269 3 N py 161 -5.147849 6 N py 159 4.861388 6 N s 97 -4.387097 4 C s 132 -4.255498 5 O py 101 -3.169836 4 C s 190 -3.131165 7 N py 45 -2.993452 2 O py Vector 67 Occ=0.000000D+00 E= 4.747353D-01 MO Center= -5.2D-01, -5.8D-02, -1.9D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.337370 6 N s 101 -7.314125 4 C s 216 -6.071154 9 H s 16 4.907274 1 C py 73 -4.589829 3 N px 188 -4.184379 7 N s 130 3.980104 5 O s 14 3.718105 1 C s 12 3.313571 1 C py 226 -3.204717 10 H s Vector 68 Occ=0.000000D+00 E= 5.039076D-01 MO Center= 3.8D-02, 4.2D-01, -3.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.218913 6 N s 188 -12.951635 7 N s 97 -11.770316 4 C s 101 -10.251880 4 C s 14 7.860881 1 C s 10 7.288149 1 C s 190 -5.440503 7 N py 130 4.633899 5 O s 161 -3.948991 6 N py 74 3.870074 3 N py Vector 69 Occ=0.000000D+00 E= 5.206292D-01 MO Center= -2.0D-01, -6.1D-01, 6.8D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.737697 6 N s 10 5.343373 1 C s 97 -4.771461 4 C s 188 -4.164697 7 N s 206 -3.453971 8 H s 16 -2.982145 1 C py 130 2.556028 5 O s 101 2.355904 4 C s 190 -2.330572 7 N py 14 -2.179224 1 C s Vector 70 Occ=0.000000D+00 E= 5.471618D-01 MO Center= -1.7D-01, -2.7D-01, 1.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -5.544877 7 N s 10 5.406310 1 C s 159 3.193785 6 N s 72 2.945142 3 N s 43 -2.527462 2 O s 160 1.960845 6 N px 97 -1.785795 4 C s 190 -1.635804 7 N py 6 -1.614370 1 C s 13 1.529470 1 C pz Vector 71 Occ=0.000000D+00 E= 5.588358D-01 MO Center= -7.3D-03, -5.6D-01, -3.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 19.076056 1 C s 97 13.572559 4 C s 72 -6.241903 3 N s 101 6.096230 4 C s 14 5.900855 1 C s 6 -4.938799 1 C s 73 -4.760794 3 N px 184 -4.315313 7 N s 43 -4.052234 2 O s 188 -3.942650 7 N s Vector 72 Occ=0.000000D+00 E= 5.789601D-01 MO Center= -3.0D-01, -1.3D+00, 3.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -11.903311 3 N s 10 11.373336 1 C s 14 9.048390 1 C s 68 -5.686203 3 N s 16 5.447600 1 C py 206 5.469419 8 H s 74 4.658598 3 N py 12 4.339786 1 C py 97 3.896958 4 C s 216 3.584422 9 H s Vector 73 Occ=0.000000D+00 E= 6.005934D-01 MO Center= -2.5D-01, 7.4D-02, -3.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.579106 1 C s 188 -4.359374 7 N s 14 3.756686 1 C s 72 -3.363303 3 N s 159 3.117616 6 N s 97 -2.647626 4 C s 101 -2.312213 4 C s 68 -2.166014 3 N s 16 2.143897 1 C py 190 -1.876110 7 N py Vector 74 Occ=0.000000D+00 E= 6.079669D-01 MO Center= 5.4D-01, -6.1D-02, 1.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.726515 3 N s 188 8.493002 7 N s 68 6.821535 3 N s 14 -6.363888 1 C s 99 5.482892 4 C py 16 -5.392336 1 C py 130 -4.949601 5 O s 190 4.851523 7 N py 226 -4.479839 10 H s 159 -4.420950 6 N s Vector 75 Occ=0.000000D+00 E= 6.273339D-01 MO Center= -1.4D-01, -5.9D-01, 1.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.596912 4 C s 10 -4.010706 1 C s 188 4.013995 7 N s 159 -3.866929 6 N s 160 2.632900 6 N px 43 1.681434 2 O s 226 -1.591792 10 H s 101 1.445257 4 C s 93 -1.429605 4 C s 155 -1.426012 6 N s Vector 76 Occ=0.000000D+00 E= 6.319815D-01 MO Center= -6.2D-02, -3.7D-01, 7.0D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.804912 4 C s 159 -9.313991 6 N s 188 8.414277 7 N s 10 -7.674502 1 C s 99 -5.801262 4 C py 43 5.522812 2 O s 155 -4.757383 6 N s 160 4.721741 6 N px 68 -4.563419 3 N s 72 -4.442224 3 N s Vector 77 Occ=0.000000D+00 E= 6.562831D-01 MO Center= -2.7D-01, 7.4D-01, -8.7D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.922013 6 N s 216 7.276043 9 H s 73 5.842046 3 N px 72 -5.744463 3 N s 226 -5.408695 10 H s 102 -5.206872 4 C px 97 -4.894657 4 C s 101 -4.874269 4 C s 161 4.119143 6 N py 10 -4.026459 1 C s Vector 78 Occ=0.000000D+00 E= 6.639980D-01 MO Center= 4.6D-02, -2.3D-01, 1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.170766 4 C s 72 -6.191368 3 N s 11 -6.078783 1 C px 184 4.923121 7 N s 188 3.105188 7 N s 93 -2.923523 4 C s 43 -2.888633 2 O s 39 -2.599082 2 O s 189 -2.583558 7 N px 160 2.364565 6 N px Vector 79 Occ=0.000000D+00 E= 6.936829D-01 MO Center= -1.3D-01, -4.0D-01, 2.7D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.098900 6 N s 72 2.979993 3 N s 98 2.019189 4 C px 102 1.800228 4 C px 226 1.368883 10 H s 161 -1.334432 6 N py 100 -1.169033 4 C pz 74 1.089592 3 N py 216 -1.041021 9 H s 162 0.951401 6 N pz Vector 80 Occ=0.000000D+00 E= 7.220407D-01 MO Center= -5.6D-01, 5.3D-01, -2.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.636459 3 N s 155 -5.156493 6 N s 101 -4.618419 4 C s 12 -4.114579 1 C py 73 4.057134 3 N px 98 3.659220 4 C px 69 3.592613 3 N px 159 -3.226171 6 N s 10 -3.193777 1 C s 184 -3.182688 7 N s Vector 81 Occ=0.000000D+00 E= 7.245099D-01 MO Center= 1.2D-01, 3.4D-01, 6.6D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.670257 4 C s 12 2.331658 1 C py 14 -2.112246 1 C s 155 1.869042 6 N s 73 -1.784529 3 N px 159 1.760660 6 N s 216 -1.696628 9 H s 43 1.649066 2 O s 190 -1.563399 7 N py 160 1.473145 6 N px Vector 82 Occ=0.000000D+00 E= 7.320417D-01 MO Center= -1.7D-02, -3.3D-01, 3.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.351421 1 C s 101 -10.273224 4 C s 99 -7.387473 4 C py 130 5.501086 5 O s 72 -4.895401 3 N s 184 4.773218 7 N s 16 4.387507 1 C py 126 3.221415 5 O s 161 2.645815 6 N py 68 -2.561179 3 N s Vector 83 Occ=0.000000D+00 E= 7.350958D-01 MO Center= -2.2D-01, 1.1D+00, -2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.667859 4 C s 101 6.530076 4 C s 130 -5.988611 5 O s 98 -5.205476 4 C px 10 5.084324 1 C s 160 -3.978251 6 N px 99 3.678642 4 C py 72 -3.485225 3 N s 226 3.312798 10 H s 16 -3.143067 1 C py Vector 84 Occ=0.000000D+00 E= 7.715758D-01 MO Center= 1.9D-01, 5.1D-01, 1.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.188305 6 N s 155 -4.440584 6 N s 101 -4.030406 4 C s 160 -2.785593 6 N px 68 -2.531102 3 N s 188 2.433168 7 N s 11 -2.136314 1 C px 72 -1.812473 3 N s 151 1.649936 6 N s 73 -1.599078 3 N px Vector 85 Occ=0.000000D+00 E= 7.752683D-01 MO Center= 4.1D-01, 2.0D-01, -9.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.028899 6 N s 155 -5.776595 6 N s 101 -4.370150 4 C s 68 -3.358933 3 N s 72 -3.322118 3 N s 73 -2.913621 3 N px 160 -2.823986 6 N px 11 -2.646343 1 C px 151 1.998065 6 N s 216 -1.980011 9 H s Vector 86 Occ=0.000000D+00 E= 8.205951D-01 MO Center= 5.9D-01, 1.2D-01, 8.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.004100 4 C s 188 9.600147 7 N s 159 -8.591759 6 N s 68 -7.152803 3 N s 10 6.435758 1 C s 43 -5.861738 2 O s 160 4.948678 6 N px 161 4.879248 6 N py 226 -4.743366 10 H s 156 3.483113 6 N px Vector 87 Occ=0.000000D+00 E= 8.297788D-01 MO Center= -9.2D-02, 1.7D-02, 3.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.971662 3 N s 72 -6.856200 3 N s 184 -4.397617 7 N s 160 -4.367239 6 N px 155 -3.868716 6 N s 159 3.579536 6 N s 73 -3.560187 3 N px 97 -3.268166 4 C s 226 3.146354 10 H s 101 -2.814786 4 C s Vector 88 Occ=0.000000D+00 E= 8.356131D-01 MO Center= 7.9D-03, 2.9D-02, -3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -8.086832 3 N s 68 7.594056 3 N s 184 -6.605876 7 N s 73 -4.976463 3 N px 10 4.763967 1 C s 188 4.690895 7 N s 155 -4.666025 6 N s 160 -3.202183 6 N px 216 -3.075829 9 H s 97 2.588481 4 C s Vector 89 Occ=0.000000D+00 E= 8.433571D-01 MO Center= 7.6D-01, -5.0D-01, 1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.096571 7 N s 159 17.278848 6 N s 10 10.352884 1 C s 14 8.791986 1 C s 101 -7.331345 4 C s 68 -4.100725 3 N s 160 -3.986505 6 N px 99 3.630292 4 C py 155 -3.419835 6 N s 130 -3.381248 5 O s Vector 90 Occ=0.000000D+00 E= 8.578444D-01 MO Center= 6.5D-01, -1.4D-01, 1.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.881197 6 N s 188 -8.399153 7 N s 101 -4.314091 4 C s 14 3.597506 1 C s 155 -3.468693 6 N s 97 -3.243195 4 C s 160 -2.693977 6 N px 161 -2.414614 6 N py 68 2.158600 3 N s 43 1.585041 2 O s Vector 91 Occ=0.000000D+00 E= 8.604209D-01 MO Center= -5.4D-01, -6.3D-01, 9.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.784473 7 N s 159 -10.328984 6 N s 68 -9.569411 3 N s 101 9.377407 4 C s 14 -8.450889 1 C s 184 -7.011459 7 N s 10 6.417492 1 C s 16 -4.641827 1 C py 12 4.576817 1 C py 190 3.960165 7 N py Vector 92 Occ=0.000000D+00 E= 8.691736D-01 MO Center= -2.7D-01, -9.1D-01, 7.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.706534 7 N s 101 1.247733 4 C s 73 -1.225549 3 N px 159 -1.143376 6 N s 11 -1.112536 1 C px 26 1.090831 1 C dxz 226 1.045972 10 H s 160 -0.993319 6 N px 14 -0.871662 1 C s 190 0.831619 7 N py Vector 93 Occ=0.000000D+00 E= 9.223913D-01 MO Center= 1.7D-01, -4.9D-01, 1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.824369 6 N s 159 -10.240036 6 N s 101 8.874636 4 C s 16 -7.486667 1 C py 43 -7.388634 2 O s 14 -7.189394 1 C s 188 5.921777 7 N s 97 -5.792683 4 C s 184 -5.368708 7 N s 72 4.808722 3 N s Vector 94 Occ=0.000000D+00 E= 9.468125D-01 MO Center= -1.6D-01, -1.3D-01, -1.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.036473 7 N s 10 -8.424229 1 C s 155 -6.254814 6 N s 11 -6.015937 1 C px 68 5.827074 3 N s 12 -4.703433 1 C py 43 -4.211471 2 O s 188 -3.883077 7 N s 185 -3.799304 7 N px 98 3.508922 4 C px Vector 95 Occ=0.000000D+00 E= 9.584099D-01 MO Center= 4.4D-02, -1.8D-01, 1.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.847770 7 N s 188 -4.025190 7 N s 155 -3.860345 6 N s 43 -3.701886 2 O s 11 -3.435576 1 C px 12 -2.989327 1 C py 130 2.771770 5 O s 10 -2.591946 1 C s 97 -2.566911 4 C s 159 2.446341 6 N s Vector 96 Occ=0.000000D+00 E= 9.707148D-01 MO Center= 6.8D-01, -1.6D-01, 1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.817765 6 N s 188 -17.769297 7 N s 155 -10.341255 6 N s 10 7.770046 1 C s 99 -7.449511 4 C py 14 7.291878 1 C s 101 -6.839415 4 C s 190 -6.724464 7 N py 130 6.303885 5 O s 68 -5.946334 3 N s Vector 97 Occ=0.000000D+00 E= 1.009192D+00 MO Center= -3.2D-01, -7.0D-01, 8.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.635660 7 N s 10 7.032626 1 C s 69 -5.522230 3 N px 97 5.127399 4 C s 68 -4.049832 3 N s 99 -3.933600 4 C py 39 -3.431328 2 O s 11 3.368820 1 C px 155 -3.113310 6 N s 159 -2.937237 6 N s Vector 98 Occ=0.000000D+00 E= 1.030551D+00 MO Center= -5.5D-02, 1.5D-01, 3.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.870901 3 N s 97 -1.539412 4 C s 28 -1.284454 1 C dyz 156 -1.258379 6 N px 71 1.248794 3 N pz 159 1.057006 6 N s 99 1.037237 4 C py 158 0.962163 6 N pz 10 -0.888996 1 C s 39 0.840523 2 O s Vector 99 Occ=0.000000D+00 E= 1.063576D+00 MO Center= 2.5D-02, 1.8D-01, 1.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.461843 2 O s 101 -5.259006 4 C s 126 -4.702165 5 O s 99 4.612054 4 C py 97 -4.442277 4 C s 39 -4.264458 2 O s 16 3.424494 1 C py 93 3.182452 4 C s 14 3.072553 1 C s 155 3.069654 6 N s Vector 100 Occ=0.000000D+00 E= 1.071961D+00 MO Center= -1.1D-01, 4.4D-01, 2.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.744263 5 O s 43 5.634282 2 O s 99 -5.283909 4 C py 188 -3.667058 7 N s 126 2.937810 5 O s 128 -2.894528 5 O py 160 2.586518 6 N px 12 2.541548 1 C py 16 2.325282 1 C py 69 -2.315230 3 N px Vector 101 Occ=0.000000D+00 E= 1.089949D+00 MO Center= -3.8D-01, 7.7D-02, -8.0D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.720955 7 N s 97 4.198265 4 C s 188 4.191325 7 N s 159 -4.163228 6 N s 68 -3.760706 3 N s 99 -3.569929 4 C py 11 -3.415684 1 C px 101 3.306714 4 C s 156 3.297486 6 N px 155 -2.463730 6 N s Vector 102 Occ=0.000000D+00 E= 1.100997D+00 MO Center= -7.2D-01, -8.0D-01, -8.6D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.470524 7 N s 101 7.109979 4 C s 159 -6.506105 6 N s 184 5.902080 7 N s 43 -5.495650 2 O s 14 -5.256216 1 C s 16 -5.042117 1 C py 11 -4.358991 1 C px 68 -3.498127 3 N s 156 3.340516 6 N px Vector 103 Occ=0.000000D+00 E= 1.114295D+00 MO Center= -4.6D-01, -3.2D-01, -4.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.053313 7 N s 10 -7.099092 1 C s 101 -5.041588 4 C s 69 4.550071 3 N px 97 4.243056 4 C s 14 4.184808 1 C s 16 3.531239 1 C py 185 -2.772621 7 N px 188 -2.707006 7 N s 103 2.669998 4 C py Vector 104 Occ=0.000000D+00 E= 1.152093D+00 MO Center= -7.5D-01, -1.3D+00, 1.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.867853 2 O pz 71 1.377254 3 N pz 17 1.256623 1 C pz 46 -1.181476 2 O pz 188 0.990359 7 N s 115 0.979609 4 C dyz 100 -0.840210 4 C pz 39 0.811850 2 O s 26 0.722165 1 C dxz 10 -0.710317 1 C s Vector 105 Occ=0.000000D+00 E= 1.181442D+00 MO Center= -4.6D-01, 7.2D-01, -7.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.234965 2 O s 184 -6.687389 7 N s 11 4.658763 1 C px 126 4.141932 5 O s 130 -3.720302 5 O s 12 3.395836 1 C py 155 2.256843 6 N s 14 2.195377 1 C s 72 2.028904 3 N s 226 -2.022819 10 H s Vector 106 Occ=0.000000D+00 E= 1.198765D+00 MO Center= -3.5D-01, -7.9D-02, -6.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.113640 4 C s 68 -12.450078 3 N s 155 -8.434528 6 N s 184 7.345544 7 N s 11 -6.259509 1 C px 72 -5.308131 3 N s 99 -5.216109 4 C py 69 -4.745142 3 N px 156 4.327308 6 N px 12 3.315168 1 C py Vector 107 Occ=0.000000D+00 E= 1.216095D+00 MO Center= -3.4D-02, 7.6D-01, 1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.692367 1 C s 184 -4.516276 7 N s 157 -2.704336 6 N py 99 2.156773 4 C py 155 1.976126 6 N s 6 -1.959631 1 C s 188 -1.939397 7 N s 29 -1.710381 1 C dzz 97 -1.678908 4 C s 74 1.501071 3 N py Vector 108 Occ=0.000000D+00 E= 1.224916D+00 MO Center= -2.1D-01, 1.3D+00, -2.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.882192 1 C s 68 -4.096656 3 N s 97 3.618869 4 C s 14 2.025273 1 C s 72 -1.919241 3 N s 12 1.894408 1 C py 157 -1.796918 6 N py 156 1.607027 6 N px 188 -1.577522 7 N s 129 -1.545798 5 O pz Vector 109 Occ=0.000000D+00 E= 1.246634D+00 MO Center= 1.1D-01, 1.2D+00, -5.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.840675 7 N s 10 3.619784 1 C s 14 2.901640 1 C s 68 -2.802151 3 N s 184 2.672521 7 N s 159 2.614149 6 N s 126 2.518454 5 O s 101 -2.483401 4 C s 157 2.439510 6 N py 39 -2.262648 2 O s Vector 110 Occ=0.000000D+00 E= 1.258581D+00 MO Center= -2.9D-02, 7.6D-01, -6.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.893248 1 C s 97 2.939122 4 C s 72 -2.775785 3 N s 101 2.670411 4 C s 157 -2.179763 6 N py 126 -1.994564 5 O s 155 -1.847761 6 N s 127 -1.761256 5 O px 12 1.660782 1 C py 6 -1.608637 1 C s Vector 111 Occ=0.000000D+00 E= 1.304530D+00 MO Center= -6.2D-01, -6.3D-02, -9.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.943820 2 O s 97 8.942726 4 C s 159 -8.915925 6 N s 126 -8.842424 5 O s 188 7.548102 7 N s 12 7.047098 1 C py 10 -5.829053 1 C s 184 -5.803704 7 N s 11 5.583312 1 C px 68 -5.347688 3 N s Vector 112 Occ=0.000000D+00 E= 1.331271D+00 MO Center= -1.2D-01, -1.7D-01, 2.3D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.533598 4 C s 10 -10.377501 1 C s 12 -10.166162 1 C py 39 -7.944758 2 O s 159 -6.619819 6 N s 188 6.388829 7 N s 68 6.193453 3 N s 70 -5.200981 3 N py 72 3.916935 3 N s 93 -3.622661 4 C s Vector 113 Occ=0.000000D+00 E= 1.350096D+00 MO Center= 2.2D-01, 1.1D-01, 8.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.630709 7 N s 10 8.260433 1 C s 157 6.637874 6 N py 159 5.858171 6 N s 126 5.215807 5 O s 99 -5.118008 4 C py 155 -4.163428 6 N s 188 -3.417623 7 N s 186 3.240178 7 N py 98 -3.175812 4 C px Vector 114 Occ=0.000000D+00 E= 1.373066D+00 MO Center= 3.2D-01, 1.1D-01, 8.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.737354 7 N s 97 -4.113884 4 C s 157 3.920329 6 N py 98 -3.653262 4 C px 12 -3.494565 1 C py 159 3.308082 6 N s 69 2.272059 3 N px 70 -2.235741 3 N py 39 -2.111492 2 O s 186 1.937108 7 N py Vector 115 Occ=0.000000D+00 E= 1.415576D+00 MO Center= -2.2D-01, -1.5D+00, 1.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.322030 1 C s 39 6.581615 2 O s 97 5.049726 4 C s 6 -4.559385 1 C s 11 4.135091 1 C px 184 -3.888467 7 N s 101 3.643772 4 C s 27 -3.614040 1 C dyy 24 -3.165359 1 C dxx 29 -2.939991 1 C dzz Vector 116 Occ=0.000000D+00 E= 1.427424D+00 MO Center= -4.7D-01, -1.3D-01, -9.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.778197 1 C s 99 5.473239 4 C py 126 -4.751242 5 O s 97 4.570594 4 C s 68 4.135916 3 N s 101 3.418460 4 C s 130 -3.362615 5 O s 43 -3.231921 2 O s 216 -3.000096 9 H s 6 -2.860341 1 C s Vector 117 Occ=0.000000D+00 E= 1.436677D+00 MO Center= -1.4D-01, 6.2D-01, -2.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 8.264873 4 C py 97 7.102709 4 C s 126 -7.034685 5 O s 10 6.307253 1 C s 155 5.769199 6 N s 130 -4.630237 5 O s 69 4.449742 3 N px 184 -4.280463 7 N s 216 4.136789 9 H s 226 -3.960005 10 H s Vector 118 Occ=0.000000D+00 E= 1.455512D+00 MO Center= -3.1D-01, 2.9D-01, 2.2D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.120169 1 C s 99 6.833197 4 C py 68 5.385017 3 N s 126 -5.235775 5 O s 72 3.094788 3 N s 130 -2.919776 5 O s 216 -2.560737 9 H s 6 -2.341703 1 C s 226 2.323765 10 H s 156 -2.224698 6 N px Vector 119 Occ=0.000000D+00 E= 1.508170D+00 MO Center= -3.3D-01, 1.3D-01, -4.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.668329 5 O s 155 -8.927000 6 N s 99 -8.677477 4 C py 184 8.060971 7 N s 159 -6.908374 6 N s 98 4.095125 4 C px 156 3.499944 6 N px 11 -2.952764 1 C px 130 2.815081 5 O s 128 -2.800097 5 O py Vector 120 Occ=0.000000D+00 E= 1.525879D+00 MO Center= 1.0D-01, 1.2D-01, 7.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.888781 4 C s 93 -4.310897 4 C s 72 -4.125662 3 N s 156 -4.047556 6 N px 101 4.023677 4 C s 114 -3.573767 4 C dyy 10 3.394551 1 C s 111 -3.312277 4 C dxx 98 -3.256737 4 C px 157 3.137972 6 N py Vector 121 Occ=0.000000D+00 E= 1.559478D+00 MO Center= -1.5D-01, 5.3D-01, 2.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.293243 6 N s 126 7.035554 5 O s 101 5.678065 4 C s 70 5.645040 3 N py 188 5.216303 7 N s 97 4.796186 4 C s 93 -4.719002 4 C s 11 -4.535276 1 C px 39 -4.204912 2 O s 111 -3.887157 4 C dxx Vector 122 Occ=0.000000D+00 E= 1.577875D+00 MO Center= -3.5D-01, 1.1D-01, 9.6D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.954487 4 C s 159 -5.345213 6 N s 101 4.737064 4 C s 126 4.684228 5 O s 188 4.594384 7 N s 14 -4.367900 1 C s 70 4.257332 3 N py 93 -3.509617 4 C s 98 3.245877 4 C px 99 -3.256005 4 C py Vector 123 Occ=0.000000D+00 E= 1.581006D+00 MO Center= -1.5D-01, -2.1D-01, -3.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.959392 4 C s 10 11.843054 1 C s 68 -11.802318 3 N s 72 -9.723505 3 N s 99 -8.966839 4 C py 69 -7.321114 3 N px 155 -5.786544 6 N s 156 5.232981 6 N px 14 5.042133 1 C s 126 4.449512 5 O s Vector 124 Occ=0.000000D+00 E= 1.585137D+00 MO Center= 2.9D-01, -2.4D-01, 4.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.458871 4 C s 68 -3.313681 3 N s 99 -3.325993 4 C py 155 -2.907550 6 N s 156 2.329589 6 N px 69 -2.273145 3 N px 72 -1.976854 3 N s 226 -1.668891 10 H s 200 -1.607220 7 N dxz 160 1.555445 6 N px Vector 125 Occ=0.000000D+00 E= 1.605024D+00 MO Center= 1.2D-01, 4.0D-01, -5.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.166869 4 C s 99 -7.538653 4 C py 155 -7.003792 6 N s 156 6.958802 6 N px 126 6.008606 5 O s 188 5.151005 7 N s 159 -4.871973 6 N s 160 4.861274 6 N px 10 -4.748091 1 C s 225 -4.655508 10 H s Vector 126 Occ=0.000000D+00 E= 1.644340D+00 MO Center= 6.2D-02, 1.9D-02, 3.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.985491 3 N s 155 -5.979986 6 N s 184 -5.808259 7 N s 69 5.039602 3 N px 11 3.854238 1 C px 126 -3.794539 5 O s 156 3.603586 6 N px 101 -3.172914 4 C s 188 -3.145600 7 N s 215 3.146232 9 H s Vector 127 Occ=0.000000D+00 E= 1.719984D+00 MO Center= 6.1D-01, 1.1D-01, 1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 1.549137 7 N dyz 97 -1.494959 4 C s 99 1.500496 4 C py 155 1.493056 6 N s 173 1.484205 6 N dyz 184 -1.478930 7 N s 68 1.404528 3 N s 126 -1.402786 5 O s 171 1.356373 6 N dxz 187 1.282596 7 N pz Vector 128 Occ=0.000000D+00 E= 1.744654D+00 MO Center= -1.5D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.153301 3 N s 12 -6.404847 1 C py 69 5.452251 3 N px 10 -4.140223 1 C s 39 -4.132401 2 O s 184 4.030654 7 N s 72 3.545771 3 N s 156 -3.322416 6 N px 155 3.083901 6 N s 215 2.842521 9 H s Vector 129 Occ=0.000000D+00 E= 1.827779D+00 MO Center= 1.6D-01, 2.7D-01, 2.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.481680 3 N s 97 -8.055767 4 C s 10 -5.151791 1 C s 159 4.524035 6 N s 70 -3.276111 3 N py 155 3.141751 6 N s 98 -3.048418 4 C px 184 2.918122 7 N s 188 -2.618339 7 N s 69 2.591446 3 N px Vector 130 Occ=0.000000D+00 E= 1.849187D+00 MO Center= -5.0D-01, -2.4D-01, -1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.253224 4 C s 113 -1.202749 4 C dxz 55 1.182645 2 O dxz 155 -1.130990 6 N s 142 1.076993 5 O dxz 184 0.967016 7 N s 68 -0.955999 3 N s 26 -0.785236 1 C dxz 57 -0.734502 2 O dyz 71 -0.684599 3 N pz Vector 131 Occ=0.000000D+00 E= 1.883148D+00 MO Center= 1.0D-02, 3.5D-02, 3.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.460131 7 N s 10 -9.445266 1 C s 68 6.015907 3 N s 14 -5.813833 1 C s 69 5.087946 3 N px 11 -4.958777 1 C px 101 4.941686 4 C s 185 -4.039807 7 N px 12 -3.970217 1 C py 72 3.887099 3 N s Vector 132 Occ=0.000000D+00 E= 1.935895D+00 MO Center= 3.1D-01, -4.9D-01, 1.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.028028 7 N s 155 -8.342878 6 N s 186 5.884721 7 N py 157 5.166229 6 N py 97 4.428623 4 C s 99 -4.336427 4 C py 10 -4.269618 1 C s 68 -4.198694 3 N s 180 -3.597859 7 N s 188 -3.528989 7 N s Vector 133 Occ=0.000000D+00 E= 1.956383D+00 MO Center= -1.3D-01, 1.3D-01, 2.7D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.137114 3 N s 155 4.461986 6 N s 184 2.908896 7 N s 87 -2.788997 3 N dzz 12 -2.732854 1 C py 72 -2.630291 3 N s 215 -2.253860 9 H s 97 -2.237497 4 C s 64 -2.188266 3 N s 27 -2.025169 1 C dyy Vector 134 Occ=0.000000D+00 E= 2.011468D+00 MO Center= 2.2D-01, -3.1D-02, 5.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -11.267816 7 N s 155 10.654630 6 N s 11 5.594456 1 C px 185 4.718983 7 N px 68 4.000475 3 N s 98 -3.083741 4 C px 156 -3.056310 6 N px 97 -2.394461 4 C s 10 2.207888 1 C s 24 2.191518 1 C dxx Vector 135 Occ=0.000000D+00 E= 2.022643D+00 MO Center= -1.5D-01, -7.3D-02, 6.7D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.560959 6 N s 155 3.396068 6 N s 68 -2.875642 3 N s 188 2.389124 7 N s 113 -1.549863 4 C dxz 26 1.504901 1 C dxz 72 1.422970 3 N s 101 1.385275 4 C s 86 -1.361690 3 N dyz 186 -1.318574 7 N py Vector 136 Occ=0.000000D+00 E= 2.030387D+00 MO Center= 3.9D-01, 1.4D-01, 7.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.920953 6 N s 159 -13.017300 6 N s 188 7.613906 7 N s 68 -6.483053 3 N s 101 5.565069 4 C s 72 4.609243 3 N s 14 -4.089469 1 C s 184 -4.049733 7 N s 225 -3.890623 10 H s 161 3.583476 6 N py Vector 137 Occ=0.000000D+00 E= 2.050777D+00 MO Center= -4.9D-01, -1.0D+00, 3.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.681825 6 N s 159 -3.247450 6 N s 28 2.301156 1 C dyz 188 1.767293 7 N s 184 1.698695 7 N s 57 1.675543 2 O dyz 160 1.509280 6 N px 73 1.456133 3 N px 84 -1.341853 3 N dxz 26 1.301014 1 C dxz Vector 138 Occ=0.000000D+00 E= 2.111888D+00 MO Center= 1.7D-01, -4.0D-01, 7.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.870088 3 N s 10 -4.946265 1 C s 99 3.613172 4 C py 157 -3.293128 6 N py 186 -2.953031 7 N py 184 2.909590 7 N s 159 -2.866163 6 N s 185 -2.695578 7 N px 201 -2.699828 7 N dyy 155 2.488084 6 N s Vector 139 Occ=0.000000D+00 E= 2.145071D+00 MO Center= -9.7D-03, 5.9D-02, 1.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.673410 9 H s 72 5.699482 3 N s 159 5.516539 6 N s 39 -5.293772 2 O s 188 -5.315273 7 N s 225 4.689069 10 H s 114 4.599850 4 C dyy 126 -3.874802 5 O s 82 -3.788524 3 N dxx 184 3.686200 7 N s Vector 140 Occ=0.000000D+00 E= 2.174389D+00 MO Center= -2.1D-01, -5.0D-01, 1.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.669733 2 O s 184 5.401927 7 N s 205 -4.436713 8 H s 114 4.342651 4 C dyy 68 3.389148 3 N s 225 3.351692 10 H s 40 3.191550 2 O px 27 -3.051932 1 C dyy 25 -2.807939 1 C dxy 155 -2.627486 6 N s Vector 141 Occ=0.000000D+00 E= 2.210402D+00 MO Center= 2.1D-01, -7.6D-01, 1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.672782 7 N s 188 -8.206476 7 N s 155 -6.524407 6 N s 159 4.296920 6 N s 25 3.938666 1 C dxy 68 -3.880791 3 N s 180 -3.635167 7 N s 14 3.524094 1 C s 203 -2.996306 7 N dzz 198 -2.907831 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.228704D+00 MO Center= -1.5D-01, 1.5D+00, -7.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 3.026621 4 C dyz 144 2.036846 5 O dyz 184 -1.709904 7 N s 155 1.683321 6 N s 159 -1.392636 6 N s 129 -1.296405 5 O pz 225 -1.056818 10 H s 12 0.985308 1 C py 171 -0.900656 6 N dxz 188 0.863831 7 N s Vector 143 Occ=0.000000D+00 E= 2.244045D+00 MO Center= 3.4D-01, -1.8D-01, 9.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.681808 7 N s 184 -5.165965 7 N s 215 3.131761 9 H s 14 -3.077180 1 C s 130 -2.601499 5 O s 12 -2.542771 1 C py 43 -2.534483 2 O s 225 2.451035 10 H s 159 -2.406116 6 N s 198 2.203089 7 N dxx Vector 144 Occ=0.000000D+00 E= 2.380614D+00 MO Center= 9.9D-02, 4.8D-01, -3.8D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.075167 6 N s 225 -4.828512 10 H s 215 4.534292 9 H s 188 -4.307140 7 N s 72 -4.147310 3 N s 155 -4.015243 6 N s 112 3.778584 4 C dxy 169 3.769639 6 N dxx 82 -3.634909 3 N dxx 151 3.277574 6 N s Vector 145 Occ=0.000000D+00 E= 2.395508D+00 MO Center= -4.1D-01, -9.8D-01, 4.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 5.571039 8 H s 159 5.398232 6 N s 155 -5.163983 6 N s 39 -4.876626 2 O s 188 -4.092247 7 N s 215 -3.146185 9 H s 68 -3.126635 3 N s 70 2.827612 3 N py 69 -2.615937 3 N px 10 2.569143 1 C s Vector 146 Occ=0.000000D+00 E= 2.544241D+00 MO Center= -2.4D-01, -1.0D+00, 9.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.626470 2 O s 12 4.042193 1 C py 225 -3.759590 10 H s 41 3.417014 2 O py 156 2.624889 6 N px 11 2.553471 1 C px 27 -2.492187 1 C dyy 157 2.475244 6 N py 6 -2.441297 1 C s 40 2.365111 2 O px Vector 147 Occ=0.000000D+00 E= 2.596215D+00 MO Center= -4.3D-01, -1.2D+00, 8.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.187360 2 O s 25 -4.125332 1 C dxy 12 3.101808 1 C py 184 2.233259 7 N s 14 2.178713 1 C s 205 -2.173491 8 H s 41 2.098907 2 O py 24 -1.949588 1 C dxx 68 -1.811546 3 N s 6 -1.706556 1 C s Vector 148 Occ=0.000000D+00 E= 2.668305D+00 MO Center= 4.4D-02, 1.3D+00, -7.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.113184 4 C dxy 159 -3.763920 6 N s 188 3.002778 7 N s 25 2.962891 1 C dxy 126 2.690917 5 O s 14 -2.320154 1 C s 101 2.269063 4 C s 155 2.274691 6 N s 39 -1.980917 2 O s 172 -1.860719 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.714888D+00 MO Center= -2.5D-01, 1.9D+00, -1.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.022964 5 O s 99 -7.424586 4 C py 128 -6.223865 5 O py 39 -6.139852 2 O s 184 4.931872 7 N s 93 -4.621483 4 C s 12 -4.574507 1 C py 155 -4.520334 6 N s 114 -4.117099 4 C dyy 97 -3.442784 4 C s Vector 150 Occ=0.000000D+00 E= 2.806515D+00 MO Center= -6.3D-01, -1.8D+00, 1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.514647 4 C s 68 -4.532550 3 N s 14 -4.357263 1 C s 16 -4.182638 1 C py 43 -3.459651 2 O s 39 3.385174 2 O s 188 2.846613 7 N s 10 2.816711 1 C s 72 2.463008 3 N s 126 2.467711 5 O s Vector 151 Occ=0.000000D+00 E= 2.888652D+00 MO Center= -2.6D-01, -6.5D-01, 5.6D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.721635 1 C pz 5 -1.211912 1 C pz 160 -0.884725 6 N px 73 -0.858258 3 N px 226 0.717451 10 H s 216 -0.668288 9 H s 96 0.664743 4 C pz 13 -0.661395 1 C pz 10 0.637052 1 C s 69 -0.548943 3 N px Vector 152 Occ=0.000000D+00 E= 2.913187D+00 MO Center= -1.7D-01, 8.4D-01, -7.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.743355 4 C pz 92 -1.188118 4 C pz 100 -0.833961 4 C pz 9 -0.699171 1 C pz 160 -0.667704 6 N px 144 0.616426 5 O dyz 73 -0.558891 3 N px 226 0.494818 10 H s 5 0.471573 1 C pz 216 -0.445229 9 H s Vector 153 Occ=0.000000D+00 E= 3.070815D+00 MO Center= 4.7D-03, 5.2D-01, -2.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.654252 3 N px 184 4.653034 7 N s 215 4.583003 9 H s 225 -4.507826 10 H s 159 -4.025223 6 N s 156 3.850821 6 N px 188 2.563460 7 N s 72 2.333785 3 N s 11 -2.299130 1 C px 101 2.201955 4 C s Vector 154 Occ=0.000000D+00 E= 3.195896D+00 MO Center= -5.8D-01, 5.2D-01, -9.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.259178 5 O s 39 5.362976 2 O s 43 -3.289141 2 O s 143 -2.155697 5 O dyy 99 -2.101414 4 C py 140 -2.021930 5 O dxx 145 -2.007404 5 O dzz 130 -1.855357 5 O s 184 -1.822118 7 N s 56 -1.713881 2 O dyy Vector 155 Occ=0.000000D+00 E= 3.227195D+00 MO Center= -5.2D-01, -9.2D-02, -3.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.641663 5 O s 39 -6.408294 2 O s 12 -3.161365 1 C py 159 2.669336 6 N s 188 -2.181606 7 N s 114 -2.129571 4 C dyy 69 2.097799 3 N px 72 2.011044 3 N s 53 1.863507 2 O dxx 93 -1.849495 4 C s Vector 156 Occ=0.000000D+00 E= 3.246051D+00 MO Center= -2.5D-01, 4.7D-02, -2.5D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.258821 5 O s 99 -2.639392 4 C py 39 -2.624613 2 O s 69 -2.382089 3 N px 72 -2.334950 3 N s 155 -2.141435 6 N s 184 2.020228 7 N s 68 -1.785028 3 N s 114 1.764571 4 C dyy 14 1.615092 1 C s Vector 157 Occ=0.000000D+00 E= 3.276651D+00 MO Center= -1.7D-01, 1.2D-01, 4.8D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.430030 5 O s 184 5.454418 7 N s 39 -4.942920 2 O s 99 -4.775804 4 C py 155 -4.181188 6 N s 72 -3.440887 3 N s 68 -3.236576 3 N s 69 -3.136277 3 N px 157 2.712050 6 N py 156 2.679388 6 N px Vector 158 Occ=0.000000D+00 E= 3.286669D+00 MO Center= -2.4D-01, 9.7D-02, -2.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.414610 3 N px 22 -1.260531 1 C dyz 215 1.261370 9 H s 126 1.032895 5 O s 107 -1.007950 4 C dxz 28 0.879504 1 C dyz 184 0.763396 7 N s 225 -0.741121 10 H s 156 0.694437 6 N px 113 0.614567 4 C dxz Vector 159 Occ=0.000000D+00 E= 3.334884D+00 MO Center= -1.9D-01, 4.3D-01, -3.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.275719 7 N s 39 -1.985035 2 O s 155 -1.683290 6 N s 11 -1.469882 1 C px 99 -1.431477 4 C py 126 1.362535 5 O s 107 1.327077 4 C dxz 157 1.222673 6 N py 10 -1.141825 1 C s 113 -1.141761 4 C dxz Vector 160 Occ=0.000000D+00 E= 3.399329D+00 MO Center= -2.8D-01, 4.6D-01, -5.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.376698 4 C s 68 -3.764663 3 N s 155 -3.218725 6 N s 99 -3.094503 4 C py 184 2.888840 7 N s 10 -2.294845 1 C s 11 -1.961071 1 C px 159 -1.490541 6 N s 130 1.455833 5 O s 95 1.433528 4 C py Vector 161 Occ=0.000000D+00 E= 3.442248D+00 MO Center= -1.7D-01, 5.0D-01, -3.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.489370 4 C dyz 115 -1.289250 4 C dyz 184 1.262568 7 N s 10 -1.114543 1 C s 126 1.017874 5 O s 28 -0.948744 1 C dyz 22 0.942550 1 C dyz 99 -0.840483 4 C py 26 -0.793148 1 C dxz 11 -0.614501 1 C px Vector 162 Occ=0.000000D+00 E= 3.446230D+00 MO Center= -1.2D-01, -1.1D-01, 2.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.489559 7 N s 10 -4.070176 1 C s 126 3.501481 5 O s 155 -3.107082 6 N s 159 2.044702 6 N s 11 -1.955622 1 C px 39 -1.942063 2 O s 99 -1.795554 4 C py 101 -1.680957 4 C s 12 -1.599819 1 C py Vector 163 Occ=0.000000D+00 E= 3.464509D+00 MO Center= -2.6D-01, 2.5D-01, -3.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.621333 6 N s 97 -3.236394 4 C s 156 -2.498600 6 N px 10 -2.016511 1 C s 112 1.690243 4 C dxy 98 -1.678792 4 C px 225 1.679385 10 H s 39 -1.510050 2 O s 25 1.479411 1 C dxy 99 1.427354 4 C py Vector 164 Occ=0.000000D+00 E= 3.530435D+00 MO Center= -2.2D-01, 4.8D-01, -4.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.909004 3 N s 97 -2.792029 4 C s 112 -2.522253 4 C dxy 69 2.351860 3 N px 94 2.120546 4 C px 98 2.070470 4 C px 99 2.061187 4 C py 70 1.744730 3 N py 27 -1.601516 1 C dyy 72 1.444283 3 N s Vector 165 Occ=0.000000D+00 E= 3.570459D+00 MO Center= 7.3D-03, 1.9D-01, 1.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.920049 3 N s 155 3.746381 6 N s 69 3.256390 3 N px 10 -3.065410 1 C s 215 2.866936 9 H s 68 2.629560 3 N s 126 -2.624785 5 O s 99 2.282962 4 C py 112 -2.167182 4 C dxy 225 -1.973335 10 H s Vector 166 Occ=0.000000D+00 E= 3.617080D+00 MO Center= -1.5D-01, -3.4D-01, 4.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.229861 1 C s 97 -3.274645 4 C s 70 2.921649 3 N py 99 2.101195 4 C py 215 1.943416 9 H s 184 1.742260 7 N s 7 -1.645155 1 C px 69 1.489189 3 N px 12 1.480589 1 C py 29 -1.328328 1 C dzz Vector 167 Occ=0.000000D+00 E= 3.666106D+00 MO Center= 8.4D-02, -1.4D-01, 6.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.251224 2 O s 184 -5.103080 7 N s 159 4.248639 6 N s 126 -3.830513 5 O s 188 -3.641268 7 N s 10 3.448321 1 C s 155 3.463672 6 N s 25 -3.314918 1 C dxy 12 3.249288 1 C py 185 2.367875 7 N px Vector 168 Occ=0.000000D+00 E= 3.675561D+00 MO Center= 7.5D-02, 9.0D-02, 2.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.379848 1 C s 184 -3.355463 7 N s 188 -2.790989 7 N s 159 2.645847 6 N s 126 -2.280479 5 O s 39 2.243813 2 O s 155 2.145264 6 N s 12 1.884374 1 C py 99 1.465127 4 C py 185 1.443120 7 N px Vector 169 Occ=0.000000D+00 E= 3.697725D+00 MO Center= -3.2D-01, 1.5D-02, -3.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.371462 2 O s 10 -2.503189 1 C s 8 2.051685 1 C py 126 1.970349 5 O s 25 -1.782926 1 C dxy 95 -1.605889 4 C py 68 -1.579932 3 N s 215 1.561405 9 H s 97 -1.451599 4 C s 85 -1.297443 3 N dyy Vector 170 Occ=0.000000D+00 E= 3.755870D+00 MO Center= -2.9D-01, -2.7D+00, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.203144 8 H pz 213 -0.706901 8 H pz 26 0.573035 1 C dxz 69 -0.405355 3 N px 184 -0.385713 7 N s 215 -0.346938 9 H s 46 0.322350 2 O pz 17 -0.320540 1 C pz 28 -0.312566 1 C dyz 191 0.307822 7 N pz Vector 171 Occ=0.000000D+00 E= 3.791181D+00 MO Center= -1.5D-01, 3.6D-01, -2.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -2.040228 6 N s 97 1.983601 4 C s 159 -1.440040 6 N s 99 -1.424039 4 C py 156 1.327806 6 N px 126 1.286899 5 O s 184 1.197625 7 N s 25 1.072766 1 C dxy 68 -0.906613 3 N s 39 -0.798842 2 O s Vector 172 Occ=0.000000D+00 E= 3.835399D+00 MO Center= -2.9D-01, 4.0D-02, -1.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.611436 3 N s 99 4.562041 4 C py 97 -4.454421 4 C s 69 4.061725 3 N px 126 -4.014854 5 O s 155 3.975756 6 N s 10 -3.593270 1 C s 72 3.403320 3 N s 156 -2.333907 6 N px 12 -2.279061 1 C py Vector 173 Occ=0.000000D+00 E= 3.926187D+00 MO Center= 3.4D-01, 3.6D-01, 2.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.419488 7 N s 97 2.807306 4 C s 39 -2.790971 2 O s 12 -2.243739 1 C py 10 -2.210874 1 C s 188 2.005207 7 N s 111 -1.814241 4 C dxx 68 1.678306 3 N s 93 -1.632661 4 C s 112 -1.620673 4 C dxy Vector 174 Occ=0.000000D+00 E= 3.963354D+00 MO Center= 9.8D-01, -2.1D-01, 1.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.228814 4 C s 99 -1.652689 4 C py 155 -1.502989 6 N s 126 1.248649 5 O s 156 1.204179 6 N px 183 -1.099567 7 N pz 72 -1.030099 3 N s 157 1.014213 6 N py 68 -0.993120 3 N s 69 -0.959679 3 N px Vector 175 Occ=0.000000D+00 E= 4.033213D+00 MO Center= -3.5D-01, -1.7D+00, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.343549 3 N s 184 -3.133656 7 N s 155 2.846793 6 N s 99 2.138295 4 C py 11 1.996425 1 C px 70 -1.958039 3 N py 12 -1.878637 1 C py 188 -1.795328 7 N s 69 1.629285 3 N px 97 -1.478118 4 C s Vector 176 Occ=0.000000D+00 E= 4.051398D+00 MO Center= -4.0D-01, 1.7D-01, -2.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.811949 3 N s 39 -1.689138 2 O s 25 1.679541 1 C dxy 216 1.486145 9 H s 73 1.402774 3 N px 12 -1.259568 1 C py 69 1.190397 3 N px 71 1.089159 3 N pz 226 -1.023452 10 H s 97 -0.836720 4 C s Vector 177 Occ=0.000000D+00 E= 4.071285D+00 MO Center= -4.3D-01, -1.4D-01, -1.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.311300 1 C dxy 10 1.989809 1 C s 68 -1.891147 3 N s 97 1.736014 4 C s 155 -1.467092 6 N s 99 -1.313506 4 C py 39 -1.300329 2 O s 226 -1.304642 10 H s 72 -1.266793 3 N s 156 1.222993 6 N px Vector 178 Occ=0.000000D+00 E= 4.099899D+00 MO Center= 7.9D-01, 1.5D-01, 1.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -1.545610 3 N s 155 -1.517481 6 N s 12 1.423244 1 C py 156 1.399723 6 N px 98 1.355931 4 C px 39 1.323033 2 O s 99 -1.275854 4 C py 158 1.258428 6 N pz 126 1.161359 5 O s 97 1.070272 4 C s Vector 179 Occ=0.000000D+00 E= 4.125883D+00 MO Center= 2.8D-01, 1.1D-01, 3.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.326878 7 N s 157 2.668924 6 N py 39 -2.128218 2 O s 12 -1.846534 1 C py 98 -1.761287 4 C px 70 -1.394663 3 N py 186 1.368151 7 N py 188 1.263185 7 N s 25 1.228434 1 C dxy 82 -1.196723 3 N dxx Vector 180 Occ=0.000000D+00 E= 4.171685D+00 MO Center= -4.2D-01, -9.1D-01, 6.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.966393 3 N s 99 3.906738 4 C py 155 3.462036 6 N s 184 -3.439410 7 N s 159 3.318037 6 N s 126 -3.207886 5 O s 97 -3.007224 4 C s 188 -2.585031 7 N s 72 2.145681 3 N s 11 1.901162 1 C px Vector 181 Occ=0.000000D+00 E= 4.220240D+00 MO Center= 4.3D-01, 1.6D-01, 7.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.823549 6 N s 68 3.298148 3 N s 184 2.141796 7 N s 93 -2.077092 4 C s 114 -2.014721 4 C dyy 69 1.906854 3 N px 111 -1.912910 4 C dxx 156 -1.901013 6 N px 101 1.876406 4 C s 159 -1.825262 6 N s Vector 182 Occ=0.000000D+00 E= 4.312874D+00 MO Center= -6.7D-02, -4.7D-01, 7.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.880142 3 N s 97 -3.414989 4 C s 69 2.614518 3 N px 70 -2.560227 3 N py 11 2.507795 1 C px 39 2.381229 2 O s 155 2.129912 6 N s 10 -2.053668 1 C s 72 1.982392 3 N s 98 -1.868508 4 C px Vector 183 Occ=0.000000D+00 E= 4.322717D+00 MO Center= -3.4D-01, 2.5D-01, -3.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.809524 4 C s 68 -4.239480 3 N s 114 3.179581 4 C dyy 156 3.144496 6 N px 69 -3.097200 3 N px 155 -2.831476 6 N s 99 -2.803930 4 C py 184 -2.055498 7 N s 11 1.735100 1 C px 39 1.543744 2 O s Vector 184 Occ=0.000000D+00 E= 4.868865D+00 MO Center= 1.1D-01, -5.3D-02, 4.7D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.301788 3 N dyz 184 -0.917870 7 N s 167 0.903369 6 N dyz 86 -0.891877 3 N dyz 196 0.817641 7 N dyz 173 -0.780438 6 N dyz 194 0.720621 7 N dxz 202 -0.685132 7 N dyz 11 0.600310 1 C px 200 -0.569101 7 N dxz Vector 185 Occ=0.000000D+00 E= 4.906730D+00 MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.164762 6 N dxz 184 -1.093216 7 N s 194 1.015287 7 N dxz 167 -1.008985 6 N dyz 171 -0.877430 6 N dxz 155 -0.793910 6 N s 200 -0.754036 7 N dxz 173 0.691361 6 N dyz 69 -0.617670 3 N px 98 0.603518 4 C px Vector 186 Occ=0.000000D+00 E= 4.913745D+00 MO Center= 6.3D-01, -5.7D-01, 1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.565445 7 N s 6 -3.109412 1 C s 24 -2.510684 1 C dxx 27 -2.008823 1 C dyy 185 -1.937295 7 N px 68 -1.858520 3 N s 181 -1.862723 7 N px 7 -1.653294 1 C px 198 1.657380 7 N dxx 10 1.574644 1 C s Vector 187 Occ=0.000000D+00 E= 4.951189D+00 MO Center= 6.3D-01, -6.3D-01, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.572979 7 N dyz 202 -1.213627 7 N dyz 10 -0.958384 1 C s 194 -0.776922 7 N dxz 80 -0.645251 3 N dyz 86 0.643698 3 N dyz 28 0.533789 1 C dyz 200 0.532811 7 N dxz 68 0.478567 3 N s 6 0.473399 1 C s Vector 188 Occ=0.000000D+00 E= 4.974131D+00 MO Center= 1.3D-01, 9.5D-02, 3.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.157970 4 C s 10 2.897400 1 C s 155 2.583410 6 N s 184 -2.328156 7 N s 93 1.501801 4 C s 66 -1.324333 3 N py 95 -1.220579 4 C py 157 -1.175095 6 N py 83 -1.146554 3 N dxy 186 -1.116509 7 N py Vector 189 Occ=0.000000D+00 E= 5.001856D+00 MO Center= 1.7D-01, 3.0D-01, 3.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.581292 1 C s 167 1.163449 6 N dyz 97 -1.148683 4 C s 80 -1.000092 3 N dyz 173 -0.967244 6 N dyz 86 0.822151 3 N dyz 84 0.689330 3 N dxz 225 -0.692537 10 H s 78 -0.678516 3 N dxz 155 0.662990 6 N s Vector 190 Occ=0.000000D+00 E= 5.031786D+00 MO Center= -7.3D-01, -7.5D-02, -8.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.528772 3 N dxz 84 -1.408821 3 N dxz 184 -1.217094 7 N s 68 -1.164413 3 N s 10 1.137779 1 C s 69 -0.941709 3 N px 80 -0.681450 3 N dyz 86 0.598404 3 N dyz 215 -0.563895 9 H s 28 0.537689 1 C dyz Vector 191 Occ=0.000000D+00 E= 5.073028D+00 MO Center= 5.9D-01, 3.2D-02, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.367440 6 N dxz 68 -1.272342 3 N s 171 -1.278558 6 N dxz 10 1.233622 1 C s 200 0.997002 7 N dxz 194 -0.982118 7 N dxz 184 -0.935908 7 N s 155 -0.689799 6 N s 26 0.664052 1 C dxz 97 0.647097 4 C s Vector 192 Occ=0.000000D+00 E= 5.091319D+00 MO Center= 1.4D-01, 3.2D-01, 2.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.111110 3 N s 184 3.690677 7 N s 97 -2.530033 4 C s 188 -2.427874 7 N s 157 2.262201 6 N py 159 2.252532 6 N s 10 -2.167188 1 C s 186 1.859197 7 N py 126 1.522031 5 O s 155 -1.527013 6 N s Vector 193 Occ=0.000000D+00 E= 5.108681D+00 MO Center= -6.9D-01, -1.3D+00, 5.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.265829 2 O pz 155 -1.073553 6 N s 34 -1.026971 2 O pz 42 -0.817252 2 O pz 10 0.798009 1 C s 188 -0.713845 7 N s 84 -0.696839 3 N dxz 78 0.683312 3 N dxz 184 -0.629725 7 N s 25 0.589291 1 C dxy Vector 194 Occ=0.000000D+00 E= 5.122163D+00 MO Center= -1.8D-01, 1.5D-01, -1.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.605908 7 N s 10 2.488891 1 C s 155 -1.712077 6 N s 215 1.683210 9 H s 65 1.192890 3 N px 82 -1.047762 3 N dxx 97 1.003220 4 C s 25 0.959945 1 C dxy 69 0.879170 3 N px 6 -0.856696 1 C s Vector 195 Occ=0.000000D+00 E= 5.154273D+00 MO Center= 6.5D-01, 1.2D-01, 1.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.501263 3 N s 170 2.192738 6 N dxy 157 -1.975365 6 N py 155 -1.901345 6 N s 126 -1.761456 5 O s 101 -1.748575 4 C s 14 1.667669 1 C s 39 1.544043 2 O s 98 1.524707 4 C px 93 1.400442 4 C s Vector 196 Occ=0.000000D+00 E= 5.206032D+00 MO Center= -2.6D-01, 2.0D+00, -2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.436661 5 O pz 121 -1.161074 5 O pz 184 -1.015286 7 N s 68 -0.868224 3 N s 129 -0.853900 5 O pz 133 0.494240 5 O pz 104 -0.468178 4 C pz 12 0.456845 1 C py 6 0.451523 1 C s 171 0.453738 6 N dxz Vector 197 Occ=0.000000D+00 E= 5.227626D+00 MO Center= 1.4D-01, 1.5D-01, 2.8D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.489558 7 N s 68 2.033699 3 N s 126 1.946603 5 O s 12 -1.838717 1 C py 170 -1.830207 6 N dxy 185 -1.733621 7 N px 83 -1.588777 3 N dxy 199 -1.474794 7 N dxy 99 -1.367260 4 C py 6 -1.334091 1 C s Vector 198 Occ=0.000000D+00 E= 5.275902D+00 MO Center= 7.0D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.818944 6 N s 184 -5.744617 7 N s 186 -2.364482 7 N py 39 1.960794 2 O s 12 1.918573 1 C py 159 -1.783960 6 N s 11 1.724457 1 C px 199 1.598818 7 N dxy 193 -1.320396 7 N dxy 97 -1.208053 4 C s Vector 199 Occ=0.000000D+00 E= 5.298342D+00 MO Center= -4.3D-01, -3.8D-02, -4.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.697998 6 N s 188 -3.480617 7 N s 101 -3.305824 4 C s 155 -3.170068 6 N s 68 -3.093961 3 N s 83 -2.920731 3 N dxy 14 2.843530 1 C s 99 -2.157896 4 C py 93 1.997818 4 C s 186 1.650182 7 N py Vector 200 Occ=0.000000D+00 E= 5.327562D+00 MO Center= 5.5D-01, 2.1D-01, 9.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.371834 6 N s 184 -2.220098 7 N s 99 1.843966 4 C py 126 -1.424852 5 O s 156 -1.241705 6 N px 98 -1.017381 4 C px 130 -0.996568 5 O s 159 0.989139 6 N s 112 0.947966 4 C dxy 170 -0.948922 6 N dxy Vector 201 Occ=0.000000D+00 E= 5.392127D+00 MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.082071 7 N s 10 1.922379 1 C s 159 1.548502 6 N s 14 1.313428 1 C s 216 -1.189104 9 H s 6 -1.110112 1 C s 85 1.108839 3 N dyy 123 -1.078214 5 O px 24 -1.070452 1 C dxx 73 -1.065840 3 N px Vector 202 Occ=0.000000D+00 E= 5.591522D+00 MO Center= 7.8D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.567094 7 N s 155 -3.806363 6 N s 159 2.937915 6 N s 25 2.660183 1 C dxy 188 -2.659361 7 N s 180 -1.911599 7 N s 97 -1.749851 4 C s 101 -1.706787 4 C s 225 1.668437 10 H s 203 -1.472571 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.749717D+00 MO Center= 1.8D-03, 3.0D-01, -4.3D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.660085 7 N s 159 -2.636754 6 N s 72 2.417860 3 N s 215 2.425497 9 H s 112 -2.322608 4 C dxy 65 1.758120 3 N px 225 -1.763946 10 H s 152 1.717035 6 N px 68 -1.448184 3 N s 69 1.449821 3 N px Vector 204 Occ=0.000000D+00 E= 5.792010D+00 MO Center= 1.6D-01, -1.2D-03, 4.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.241359 4 C s 114 -1.617694 4 C dyy 99 -1.474150 4 C py 12 1.460735 1 C py 126 1.402217 5 O s 156 1.319676 6 N px 82 1.233312 3 N dxx 215 -1.201858 9 H s 69 -1.167775 3 N px 226 -1.144230 10 H s Vector 205 Occ=0.000000D+00 E= 5.795552D+00 MO Center= -2.3D-01, -7.5D-01, 7.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.199443 7 N s 112 2.166496 4 C dxy 68 -1.805419 3 N s 159 1.600462 6 N s 25 1.493086 1 C dxy 83 -1.487285 3 N dxy 69 -1.448866 3 N px 10 1.399228 1 C s 94 -1.376119 4 C px 170 -1.319478 6 N dxy Vector 206 Occ=0.000000D+00 E= 5.960193D+00 MO Center= -1.5D-01, -5.7D-01, 6.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.587023 6 N s 27 -2.131219 1 C dyy 68 1.746533 3 N s 7 1.601869 1 C px 112 1.442576 4 C dxy 11 1.430745 1 C px 184 -1.430416 7 N s 114 -1.405812 4 C dyy 72 1.332509 3 N s 170 1.314969 6 N dxy Vector 207 Occ=0.000000D+00 E= 5.991457D+00 MO Center= -8.0D-02, 3.3D-01, -1.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.709124 3 N s 215 -3.222438 9 H s 225 2.811392 10 H s 155 -2.464170 6 N s 82 2.125604 3 N dxx 170 -1.706685 6 N dxy 159 1.550454 6 N s 156 -1.499002 6 N px 221 -1.481020 9 H px 72 -1.392666 3 N s Vector 208 Occ=0.000000D+00 E= 6.285423D+00 MO Center= -5.9D-01, -1.4D+00, 8.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.520264 1 C dxy 37 -1.998127 2 O py 8 -1.585365 1 C py 27 1.457195 1 C dyy 54 -1.343524 2 O dxy 7 -1.247869 1 C px 93 1.248039 4 C s 155 -1.229705 6 N s 101 -1.176307 4 C s 33 1.132067 2 O py Vector 209 Occ=0.000000D+00 E= 6.614671D+00 MO Center= -3.0D-01, 1.7D+00, -1.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.512638 4 C dyy 95 2.880236 4 C py 124 2.383974 5 O py 93 2.091891 4 C s 25 -1.763499 1 C dxy 143 -1.704419 5 O dyy 155 -1.661449 6 N s 126 -1.643899 5 O s 112 -1.523925 4 C dxy 128 1.487423 5 O py Vector 210 Occ=0.000000D+00 E= 6.841746D+00 MO Center= -4.3D-01, 1.7D+00, -1.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.682494 5 O dxz 142 -0.875398 5 O dxz 49 0.642566 2 O dxz 113 0.425860 4 C dxz 138 0.397037 5 O dyz 51 -0.390541 2 O dyz 55 -0.379841 2 O dxz 134 -0.257351 5 O dxx 57 0.234696 2 O dyz 139 0.225908 5 O dzz Vector 211 Occ=0.000000D+00 E= 6.863522D+00 MO Center= -8.2D-01, -1.4D+00, 4.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.597231 2 O dxz 55 -0.966619 2 O dxz 136 -0.755506 5 O dxz 51 -0.606210 2 O dyz 142 0.404356 5 O dxz 57 0.379442 2 O dyz 26 0.336699 1 C dxz 52 0.318561 2 O dzz 28 -0.285428 1 C dyz 47 -0.262393 2 O dxx Vector 212 Occ=0.000000D+00 E= 6.910322D+00 MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.416980 4 C dyy 126 -1.002915 5 O s 134 -0.925689 5 O dxx 95 0.884424 4 C py 112 -0.865938 4 C dxy 139 0.868427 5 O dzz 93 0.681148 4 C s 99 0.680038 4 C py 124 0.656355 5 O py 159 0.650953 6 N s Vector 213 Occ=0.000000D+00 E= 6.931947D+00 MO Center= -9.1D-01, -2.1D+00, 9.2D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.796868 2 O dyz 57 -1.216641 2 O dyz 49 0.779190 2 O dxz 28 -0.632708 1 C dyz 55 -0.514736 2 O dxz 26 -0.449042 1 C dxz 42 -0.348362 2 O pz 215 0.305178 9 H s 84 0.237008 3 N dxz 48 -0.213425 2 O dxy Vector 214 Occ=0.000000D+00 E= 7.088088D+00 MO Center= -3.4D-01, 2.4D+00, -2.3D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.918770 5 O dyz 144 -1.425907 5 O dyz 115 -1.034388 4 C dyz 129 0.530983 5 O pz 135 -0.339300 5 O dxy 136 -0.333350 5 O dxz 171 0.268245 6 N dxz 141 0.258688 5 O dxy 142 0.249469 5 O dxz 84 -0.237510 3 N dxz Vector 215 Occ=0.000000D+00 E= 7.181547D+00 MO Center= -9.0D-01, -2.0D+00, 9.1D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.570043 2 O s 40 1.893548 2 O px 27 -1.653584 1 C dyy 205 -1.599560 8 H s 184 1.427314 7 N s 47 -1.057574 2 O dxx 25 1.051732 1 C dxy 6 -1.029569 1 C s 159 -0.967247 6 N s 58 -0.948121 2 O dzz Vector 216 Occ=0.000000D+00 E= 7.293725D+00 MO Center= -6.9D-01, -4.4D-01, -2.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.128011 2 O s 126 3.082486 5 O s 41 1.479678 2 O py 159 -1.449478 6 N s 128 -1.430157 5 O py 24 -1.359031 1 C dxx 114 -1.275265 4 C dyy 111 -1.261127 4 C dxx 6 -1.151073 1 C s 25 -1.136780 1 C dxy Vector 217 Occ=0.000000D+00 E= 7.308414D+00 MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.644576 4 C dxy 135 -1.800153 5 O dxy 141 1.714999 5 O dxy 127 -0.992551 5 O px 184 -0.898001 7 N s 151 0.679993 6 N s 111 -0.642489 4 C dxx 159 0.644856 6 N s 64 -0.587835 3 N s 169 0.571430 6 N dxx Vector 218 Occ=0.000000D+00 E= 7.358754D+00 MO Center= -6.0D-01, 2.1D-01, -7.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.907486 5 O s 39 5.398449 2 O s 99 2.732744 4 C py 114 2.652641 4 C dyy 128 2.522043 5 O py 12 2.500989 1 C py 184 -1.599382 7 N s 93 1.476038 4 C s 24 -1.453482 1 C dxx 111 1.329626 4 C dxx Vector 219 Occ=0.000000D+00 E= 7.442777D+00 MO Center= -8.9D-01, -1.7D+00, 6.8D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.164285 7 N s 126 2.971361 5 O s 159 -2.733460 6 N s 101 2.575260 4 C s 41 -2.496137 2 O py 54 -2.273975 2 O dxy 11 -2.235113 1 C px 14 -2.219643 1 C s 184 2.075924 7 N s 48 1.964045 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.782576D+00 MO Center= -2.8D-01, -7.9D-01, 6.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.206868 1 C s 6 5.583166 1 C s 97 3.468747 4 C s 18 -3.085660 1 C dxx 23 -3.086861 1 C dzz 21 -3.051880 1 C dyy 24 -2.959181 1 C dxx 27 -2.941481 1 C dyy 29 -2.898197 1 C dzz 2 -1.758269 1 C s Vector 221 Occ=0.000000D+00 E= 8.875126D+00 MO Center= -1.2D-01, 1.1D+00, -9.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.073623 4 C s 93 5.465551 4 C s 159 -3.567183 6 N s 114 -3.208532 4 C dyy 188 3.081441 7 N s 108 -3.063692 4 C dyy 110 -3.023062 4 C dzz 105 -2.993678 4 C dxx 116 -2.850233 4 C dzz 111 -2.794610 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273120D+01 MO Center= 1.0D+00, -2.1D-01, 2.0D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.171245 7 N s 155 -5.952550 6 N s 188 -5.029240 7 N s 180 4.908896 7 N s 159 4.480320 6 N s 151 -3.855526 6 N s 14 2.697494 1 C s 197 -2.501253 7 N dzz 192 -2.487990 7 N dxx 195 -2.428448 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281387D+01 MO Center= -9.6D-01, 1.6D-01, -1.4D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.644735 3 N s 64 6.403905 3 N s 81 -3.266402 3 N dzz 79 -3.219746 3 N dyy 76 -3.190380 3 N dxx 82 -3.041207 3 N dxx 85 -2.945653 3 N dyy 87 -2.800561 3 N dzz 72 -2.012106 3 N s 60 -1.878044 3 N s Vector 224 Occ=0.000000D+00 E= 1.288186D+01 MO Center= 1.0D+00, 3.6D-02, 1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.277172 6 N s 151 5.206588 6 N s 180 4.599464 7 N s 184 3.887681 7 N s 166 -2.540644 6 N dyy 168 -2.496903 6 N dzz 163 -2.456079 6 N dxx 172 -2.165849 6 N dyy 195 -2.127710 7 N dyy 169 -2.094970 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.767175D+01 MO Center= -8.6D-01, -1.6D+00, 5.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.173939 2 O s 39 6.150799 2 O s 47 -3.113702 2 O dxx 50 -3.106056 2 O dyy 52 -3.120526 2 O dzz 122 2.817259 5 O s 56 -2.639174 2 O dyy 58 -2.618361 2 O dzz 43 -2.596843 2 O s 53 -2.608261 2 O dxx Vector 226 Occ=0.000000D+00 E= 1.777550D+01 MO Center= -4.1D-01, 1.8D+00, -2.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.967351 5 O s 122 6.938076 5 O s 39 -3.247336 2 O s 137 -3.127041 5 O dyy 134 -3.106039 5 O dxx 139 -3.112851 5 O dzz 99 -3.011811 4 C py 140 -2.774801 5 O dxx 145 -2.760940 5 O dzz 155 -2.706989 6 N s Vector 227 Occ=0.000000D+00 E= 3.579010D+01 MO Center= -1.0D-01, 1.1D+00, -9.7D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.301583 4 C s 93 5.069074 4 C s 89 -4.483420 4 C s 159 -4.046276 6 N s 111 -3.340532 4 C dxx 116 -3.327387 4 C dzz 188 3.332944 7 N s 114 -3.250997 4 C dyy 110 -2.824782 4 C dzz 105 -2.733434 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.587226D+01 MO Center= -2.9D-01, -8.5D-01, 7.5D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.752698 1 C s 6 5.226679 1 C s 2 -4.494939 1 C s 97 3.884430 4 C s 29 -3.308981 1 C dzz 27 -3.203467 1 C dyy 24 -3.129697 1 C dxx 23 -2.835079 1 C dzz 18 -2.719635 1 C dxx 21 -2.704726 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.024527D+01 MO Center= 7.1D-01, -3.5D-01, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.907907 7 N s 180 4.265078 7 N s 188 -3.744444 7 N s 176 -3.545726 7 N s 68 3.264851 3 N s 155 3.131583 6 N s 151 2.594302 6 N s 201 -2.204028 7 N dyy 203 -2.141532 7 N dzz 175 2.110662 7 N s Vector 230 Occ=0.000000D+00 E= 5.117574D+01 MO Center= 7.6D-01, 5.2D-02, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.253831 6 N s 184 -6.929259 7 N s 188 5.266311 7 N s 159 -4.887082 6 N s 68 3.895601 3 N s 147 -3.234263 6 N s 151 3.159080 6 N s 180 -2.747668 7 N s 176 2.663056 7 N s 101 2.621498 4 C s Vector 231 Occ=0.000000D+00 E= 5.132981D+01 MO Center= -4.3D-01, 2.8D-01, -6.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.075799 3 N s 155 -4.364778 6 N s 64 4.141754 3 N s 159 3.912347 6 N s 60 -3.855813 3 N s 82 -2.904843 3 N dxx 72 -2.846889 3 N s 85 -2.727848 3 N dyy 87 -2.539920 3 N dzz 151 -2.539313 6 N s Vector 232 Occ=0.000000D+00 E= 6.706780D+01 MO Center= -5.8D-01, 5.8D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.682314 5 O s 122 3.958648 5 O s 39 3.657433 2 O s 35 3.384956 2 O s 118 -3.353693 5 O s 31 -2.758648 2 O s 117 2.098880 5 O s 43 -1.989350 2 O s 140 -1.973959 5 O dxx 145 -1.970705 5 O dzz Vector 233 Occ=0.000000D+00 E= 6.741510D+01 MO Center= -7.0D-01, -3.1D-01, -3.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.911667 5 O s 39 5.845771 2 O s 35 3.951205 2 O s 31 -3.381289 2 O s 122 -3.079825 5 O s 184 -3.044003 7 N s 118 2.771955 5 O s 99 2.719194 4 C py 155 2.578131 6 N s 30 2.105008 2 O s center of mass -------------- x = -0.20004451 y = 0.11239215 z = 0.01655107 moments of inertia (a.u.) ------------------ 797.222956533248 -71.436637463752 -27.715038129600 -71.436637463752 249.047228935418 64.299552050005 -27.715038129600 64.299552050005 1025.945085738110 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.047239 5.164266 5.164266 -10.375771 1 0 1 0 -1.299044 -2.766867 -2.766867 4.234691 1 0 0 1 0.121276 -0.451386 -0.451386 1.024047 2 2 0 0 -25.445175 -80.553623 -80.553623 135.662072 2 1 1 0 2.245467 -18.188522 -18.188522 38.622511 2 1 0 1 -0.039582 -7.415839 -7.415839 14.792097 2 0 2 0 -33.137810 -221.824798 -221.824798 410.511786 2 0 1 1 0.343519 16.808633 16.808633 -33.273746 2 0 0 2 -30.216133 -17.777416 -17.777416 5.338698 Line search: step= 1.00 grad=-5.7D-05 hess= 5.3D-05 energy= -392.709003 mode=accept new step= 1.00 predicted energy= -392.709003 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 19 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.29951671 -0.97390553 0.08472512 2 O 8.0000 -0.92485027 -2.14885189 0.10009326 3 N 7.0000 -1.00165864 0.17195489 -0.14644276 4 C 6.0000 -0.09902213 1.24614755 -0.10872483 5 O 8.0000 -0.33549311 2.42032065 -0.24354530 6 N 7.0000 1.08042847 0.60164970 0.14000037 7 N 7.0000 0.95880852 -0.77707752 0.23951183 8 H 1.0000 -0.26704957 -2.83596303 0.27214445 9 H 1.0000 -1.99978715 0.26564098 -0.20959404 10 H 1.0000 1.98714652 1.03033233 0.13948071 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.7427237796 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -10.3757708314 4.2346905156 1.0240474756 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 2039.5 Time prior to 1st pass: 2039.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7090027052 -6.95D+02 9.40D-07 3.79D-08 2046.4 d= 0,ls=0.0,diis 2 -392.7090027046 5.94D-10 4.67D-07 5.62D-08 2053.3 Total DFT energy = -392.709002704575 One electron energy = -1134.591179093758 Coulomb energy = 488.962592961041 Exchange-Corr. energy = -49.823140351465 Nuclear repulsion energy = 302.742723779607 Numeric. integr. density = 51.999986156419 Total iterative time = 13.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970485D+01 MO Center= -9.2D-01, -2.1D+00, 1.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553998 2 O s 31 0.464394 2 O s 39 0.025295 2 O s Vector 2 Occ=2.000000D+00 E=-1.960251D+01 MO Center= -3.4D-01, 2.4D+00, -2.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553996 5 O s 118 0.464457 5 O s 126 0.029917 5 O s Vector 3 Occ=2.000000D+00 E=-1.482353D+01 MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560328 6 N s 147 0.458883 6 N s 155 0.039533 6 N s Vector 4 Occ=2.000000D+00 E=-1.481948D+01 MO Center= -1.0D+00, 1.7D-01, -1.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560312 3 N s 60 0.458892 3 N s 68 0.038024 3 N s Vector 5 Occ=2.000000D+00 E=-1.479186D+01 MO Center= 9.6D-01, -7.8D-01, 2.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560345 7 N s 176 0.458862 7 N s 184 0.040963 7 N s 188 -0.029102 7 N s Vector 6 Occ=2.000000D+00 E=-1.069525D+01 MO Center= -3.0D-01, -9.7D-01, 8.5D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566484 1 C s 2 0.453220 1 C s 10 0.069677 1 C s 6 0.028103 1 C s Vector 7 Occ=2.000000D+00 E=-1.069097D+01 MO Center= -9.9D-02, 1.2D+00, -1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566500 4 C s 89 0.453287 4 C s 97 0.068649 4 C s 93 0.026731 4 C s Vector 8 Occ=2.000000D+00 E=-1.260499D+00 MO Center= -4.7D-01, -1.4D+00, 9.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.405903 2 O s 39 0.250111 2 O s 6 0.212181 1 C s 64 0.152203 3 N s 180 0.142129 7 N s 31 -0.138506 2 O s 151 0.127652 6 N s 10 0.097683 1 C s 93 0.090847 4 C s 30 -0.089159 2 O s Vector 9 Occ=2.000000D+00 E=-1.209568D+00 MO Center= -1.2D-01, 1.7D-01, -3.3D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.271414 2 O s 151 -0.229661 6 N s 122 -0.227743 5 O s 93 -0.211077 4 C s 39 0.197284 2 O s 126 -0.174062 5 O s 64 -0.164239 3 N s 180 -0.129750 7 N s 97 -0.095420 4 C s 31 -0.092712 2 O s Vector 10 Occ=2.000000D+00 E=-1.147849D+00 MO Center= -2.6D-02, 1.2D+00, -8.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.394843 5 O s 126 0.262956 5 O s 180 -0.199333 7 N s 151 -0.165976 6 N s 118 -0.135985 5 O s 35 0.126811 2 O s 95 0.113835 4 C py 93 0.113142 4 C s 91 0.096605 4 C py 6 -0.089710 1 C s Vector 11 Occ=2.000000D+00 E=-1.047270D+00 MO Center= -3.4D-01, 1.2D-01, -3.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.419409 3 N s 151 -0.235002 6 N s 68 0.184203 3 N s 180 -0.173222 7 N s 60 -0.144138 3 N s 155 -0.123241 6 N s 184 -0.096415 7 N s 59 -0.092857 3 N s 147 0.082774 6 N s 6 0.074967 1 C s Vector 12 Occ=2.000000D+00 E=-9.398913D-01 MO Center= 5.3D-01, 1.4D-03, 1.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.301438 6 N s 180 -0.297855 7 N s 6 -0.216479 1 C s 122 -0.139238 5 O s 155 0.138869 6 N s 93 0.135819 4 C s 184 -0.119933 7 N s 35 0.113076 2 O s 147 -0.101230 6 N s 176 0.100494 7 N s Vector 13 Occ=2.000000D+00 E=-7.753148D-01 MO Center= -2.0D-01, -3.8D-01, 3.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.213761 4 C s 37 -0.178223 2 O py 66 0.153254 3 N py 152 -0.140833 6 N px 6 -0.135509 1 C s 7 0.129653 1 C px 33 -0.119979 2 O py 41 -0.117331 2 O py 225 -0.116848 10 H s 151 -0.114997 6 N s Vector 14 Occ=2.000000D+00 E=-7.554893D-01 MO Center= -3.0D-01, -1.8D-01, 1.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.238673 1 C s 180 -0.167378 7 N s 65 0.155183 3 N px 93 0.151782 4 C s 37 0.143746 2 O py 215 -0.143555 9 H s 64 -0.139315 3 N s 152 -0.128488 6 N px 153 0.114326 6 N py 68 -0.113265 3 N s Vector 15 Occ=2.000000D+00 E=-6.626730D-01 MO Center= -3.0D-01, -4.3D-01, 3.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.197940 1 C py 66 -0.158005 3 N py 93 -0.149385 4 C s 182 0.146368 7 N py 153 -0.141743 6 N py 37 -0.129201 2 O py 4 0.128325 1 C py 65 0.128339 3 N px 126 0.122707 5 O s 215 -0.119895 9 H s Vector 16 Occ=2.000000D+00 E=-6.349608D-01 MO Center= -1.2D-01, -6.4D-01, 7.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.213263 2 O py 153 -0.163024 6 N py 66 0.146220 3 N py 33 0.143310 2 O py 41 0.142113 2 O py 205 -0.133119 8 H s 8 -0.124075 1 C py 94 -0.114459 4 C px 93 0.112992 4 C s 149 -0.106873 6 N py Vector 17 Occ=2.000000D+00 E=-6.019741D-01 MO Center= -1.2D-02, 2.5D-01, -6.1D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.190889 6 N px 65 0.174633 3 N px 225 0.141098 10 H s 215 -0.132140 9 H s 94 -0.128570 4 C px 148 0.128365 6 N px 9 -0.124794 1 C pz 96 -0.119344 4 C pz 61 0.116469 3 N px 67 -0.101544 3 N pz Vector 18 Occ=2.000000D+00 E=-5.902533D-01 MO Center= -7.4D-02, 5.6D-02, 1.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.147356 6 N px 94 -0.143465 4 C px 9 0.142681 1 C pz 67 0.139537 3 N pz 65 0.133822 3 N px 38 0.131152 2 O pz 154 0.121554 6 N pz 42 0.112422 2 O pz 71 0.110809 3 N pz 183 0.109884 7 N pz Vector 19 Occ=2.000000D+00 E=-5.336643D-01 MO Center= -4.9D-01, 8.2D-01, -1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.267585 5 O s 124 0.255437 5 O py 36 0.217260 2 O px 122 0.209007 5 O s 120 0.180927 5 O py 95 -0.176892 4 C py 40 0.169001 2 O px 128 0.162758 5 O py 32 0.148111 2 O px 93 -0.147732 4 C s Vector 20 Occ=2.000000D+00 E=-5.122656D-01 MO Center= -4.2D-01, -4.6D-01, 2.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.269223 2 O pz 42 0.237928 2 O pz 34 0.179659 2 O pz 96 -0.167415 4 C pz 125 -0.153337 5 O pz 154 -0.132762 6 N pz 36 -0.130745 2 O px 129 -0.128880 5 O pz 9 0.119928 1 C pz 158 -0.112632 6 N pz Vector 21 Occ=2.000000D+00 E=-5.107976D-01 MO Center= -4.4D-01, -3.3D-01, -1.3D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.242234 2 O px 39 -0.194992 2 O s 40 0.187710 2 O px 124 -0.178604 5 O py 32 0.165284 2 O px 126 -0.145088 5 O s 38 0.130519 2 O pz 7 -0.126270 1 C px 120 -0.126896 5 O py 35 -0.124993 2 O s Vector 22 Occ=2.000000D+00 E=-4.296601D-01 MO Center= 2.0D-01, 4.1D-01, 2.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.224235 5 O pz 183 -0.220807 7 N pz 129 0.189905 5 O pz 154 -0.183649 6 N pz 187 -0.181718 7 N pz 38 0.159232 2 O pz 158 -0.155183 6 N pz 121 0.150149 5 O pz 42 0.146224 2 O pz 179 -0.142941 7 N pz Vector 23 Occ=2.000000D+00 E=-4.258093D-01 MO Center= 7.8D-01, -3.0D-01, 1.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.252599 7 N s 181 0.253629 7 N px 185 0.214750 7 N px 184 0.212739 7 N s 177 0.178061 7 N px 182 -0.173220 7 N py 186 -0.152714 7 N py 6 -0.141026 1 C s 123 0.134736 5 O px 151 -0.128919 6 N s Vector 24 Occ=2.000000D+00 E=-3.941947D-01 MO Center= -5.2D-01, 9.7D-02, -6.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.324681 3 N pz 71 0.299929 3 N pz 63 0.208744 3 N pz 154 -0.173755 6 N pz 38 -0.172088 2 O pz 42 -0.161811 2 O pz 158 -0.160031 6 N pz 125 -0.131942 5 O pz 34 -0.115118 2 O pz 129 -0.114594 5 O pz Vector 25 Occ=2.000000D+00 E=-3.572822D-01 MO Center= -1.1D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.362193 5 O px 127 0.329322 5 O px 119 0.245836 5 O px 184 -0.146929 7 N s 159 -0.144172 6 N s 112 0.142852 4 C dxy 66 0.128451 3 N py 182 0.108597 7 N py 153 -0.094464 6 N py 152 0.089987 6 N px Vector 26 Occ=2.000000D+00 E=-2.906521D-01 MO Center= 3.1D-01, 2.8D-01, 5.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.245197 6 N pz 154 0.236199 6 N pz 183 -0.228573 7 N pz 187 -0.225107 7 N pz 125 -0.213733 5 O pz 129 -0.198269 5 O pz 9 -0.164124 1 C pz 13 -0.155820 1 C pz 150 0.154288 6 N pz 179 -0.150582 7 N pz Vector 27 Occ=0.000000D+00 E=-1.170960D-02 MO Center= -6.8D-01, -2.3D+00, 2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.827102 4 C s 207 -1.717341 8 H s 188 1.515297 7 N s 16 -1.470981 1 C py 14 -1.413546 1 C s 72 1.232492 3 N s 217 -0.957834 9 H s 103 -0.603350 4 C py 73 -0.446784 3 N px 227 -0.443260 10 H s Vector 28 Occ=0.000000D+00 E= 6.585065D-03 MO Center= 2.5D-01, -3.9D-01, 8.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.589666 8 H s 227 -1.471437 10 H s 217 -1.338706 9 H s 16 1.065019 1 C py 188 0.995646 7 N s 160 0.685918 6 N px 161 0.518035 6 N py 226 -0.512247 10 H s 73 -0.491880 3 N px 130 0.455048 5 O s Vector 29 Occ=0.000000D+00 E= 1.168599D-02 MO Center= 2.1D-01, 4.5D-01, -1.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.160415 9 H s 227 -2.164662 10 H s 188 1.940475 7 N s 14 -1.596976 1 C s 101 1.529266 4 C s 160 1.506184 6 N px 73 1.467648 3 N px 159 -1.449252 6 N s 16 -0.951739 1 C py 216 0.722981 9 H s Vector 30 Occ=0.000000D+00 E= 4.143109D-02 MO Center= -2.7D-01, -3.9D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.599419 1 C pz 104 0.977201 4 C pz 73 0.961710 3 N px 160 0.723442 6 N px 75 -0.649776 3 N pz 72 0.607374 3 N s 216 0.548462 9 H s 10 -0.426975 1 C s 191 -0.420687 7 N pz 226 -0.416517 10 H s Vector 31 Occ=0.000000D+00 E= 5.147049D-02 MO Center= -1.2D-01, -1.3D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.331543 1 C s 101 4.984165 4 C s 72 -3.391957 3 N s 188 -3.117823 7 N s 97 1.894299 4 C s 10 1.815635 1 C s 217 -1.641889 9 H s 227 -1.588887 10 H s 159 -1.489407 6 N s 130 -1.401889 5 O s Vector 32 Occ=0.000000D+00 E= 5.977985D-02 MO Center= -1.2D+00, 8.5D-01, -1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -3.670325 4 C py 101 3.620839 4 C s 16 -2.973922 1 C py 159 -2.692050 6 N s 72 -2.352480 3 N s 15 -2.333707 1 C px 130 2.141205 5 O s 43 -2.090090 2 O s 207 -1.909740 8 H s 10 1.428843 1 C s Vector 33 Occ=0.000000D+00 E= 6.227006D-02 MO Center= 4.0D-01, -3.5D-01, 1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.982504 7 N s 15 -4.313388 1 C px 159 -2.776940 6 N s 72 -2.121143 3 N s 16 2.071526 1 C py 101 1.716679 4 C s 102 1.696708 4 C px 217 -1.606514 9 H s 130 -1.558651 5 O s 103 1.310481 4 C py Vector 34 Occ=0.000000D+00 E= 7.022148D-02 MO Center= 2.0D-01, -4.0D-01, 1.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.259660 4 C s 72 -0.817043 3 N s 14 0.773936 1 C s 159 -0.679644 6 N s 13 -0.674437 1 C pz 191 0.542286 7 N pz 217 -0.389002 9 H s 97 0.370755 4 C s 187 0.368108 7 N pz 9 -0.323414 1 C pz Vector 35 Occ=0.000000D+00 E= 8.363052D-02 MO Center= -3.5D-01, 3.6D-01, -6.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.054750 1 C pz 104 -1.705770 4 C pz 160 -0.935625 6 N px 159 0.801656 6 N s 191 -0.745353 7 N pz 101 -0.559555 4 C s 226 0.496914 10 H s 73 -0.459881 3 N px 100 0.462134 4 C pz 188 -0.413141 7 N s Vector 36 Occ=0.000000D+00 E= 9.119304D-02 MO Center= -2.7D-01, 9.4D-01, -1.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.866890 4 C pz 17 -1.015947 1 C pz 14 0.851719 1 C s 162 -0.780459 6 N pz 159 0.745508 6 N s 133 -0.663627 5 O pz 101 -0.616980 4 C s 188 -0.613177 7 N s 100 0.555977 4 C pz 103 0.553718 4 C py Vector 37 Occ=0.000000D+00 E= 9.640511D-02 MO Center= 1.4D-02, -8.2D-01, 8.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.083986 7 N s 72 6.737181 3 N s 14 5.073935 1 C s 16 -4.515687 1 C py 159 4.462190 6 N s 207 -3.726049 8 H s 101 -3.624950 4 C s 103 3.406862 4 C py 43 -3.074145 2 O s 102 2.938937 4 C px Vector 38 Occ=0.000000D+00 E= 1.089365D-01 MO Center= -1.6D-01, 9.3D-01, -1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.473495 6 N s 14 8.382003 1 C s 101 -7.701526 4 C s 102 -6.447190 4 C px 72 -3.421106 3 N s 227 3.086903 10 H s 103 3.050878 4 C py 217 -3.048396 9 H s 188 -2.664865 7 N s 15 -2.370762 1 C px Vector 39 Occ=0.000000D+00 E= 1.175282D-01 MO Center= 8.2D-02, -9.6D-01, 1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.078131 4 C s 14 -17.295889 1 C s 188 11.886922 7 N s 16 -10.494252 1 C py 159 -8.515975 6 N s 103 -7.767378 4 C py 207 -3.168249 8 H s 74 -2.785458 3 N py 190 2.698746 7 N py 161 2.602862 6 N py Vector 40 Occ=0.000000D+00 E= 1.365492D-01 MO Center= 1.8D-01, 1.6D-01, 1.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 -1.323788 3 N pz 14 1.234035 1 C s 97 1.113086 4 C s 162 0.985497 6 N pz 10 0.753799 1 C s 72 -0.599938 3 N s 191 0.552097 7 N pz 160 0.518646 6 N px 68 -0.452165 3 N s 227 -0.436104 10 H s Vector 41 Occ=0.000000D+00 E= 1.389355D-01 MO Center= -2.5D+00, 1.6D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.074606 6 N s 14 9.419384 1 C s 16 7.597325 1 C py 101 -7.538357 4 C s 188 -6.451719 7 N s 73 -6.024987 3 N px 217 -4.925941 9 H s 72 -4.843739 3 N s 103 3.497655 4 C py 190 -3.025130 7 N py Vector 42 Occ=0.000000D+00 E= 1.443636D-01 MO Center= 1.0D+00, 4.5D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.650055 7 N s 159 -6.885624 6 N s 14 6.845857 1 C s 161 5.245850 6 N py 101 -4.146548 4 C s 190 3.927395 7 N py 160 3.386805 6 N px 72 2.511932 3 N s 227 -2.370468 10 H s 74 1.861347 3 N py Vector 43 Occ=0.000000D+00 E= 1.534031D-01 MO Center= 1.7D+00, 5.4D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.731298 7 N s 159 -6.344650 6 N s 160 -4.447018 6 N px 190 3.968831 7 N py 227 3.474602 10 H s 73 -3.429551 3 N px 101 -3.250472 4 C s 161 2.388925 6 N py 97 -1.852635 4 C s 216 -1.825628 9 H s Vector 44 Occ=0.000000D+00 E= 1.726031D-01 MO Center= -3.9D-01, -1.2D+00, 9.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.946607 4 C s 16 -12.252196 1 C py 14 -9.677455 1 C s 159 -6.600590 6 N s 10 5.287720 1 C s 103 -5.151407 4 C py 188 4.649498 7 N s 207 -4.025126 8 H s 190 3.677595 7 N py 160 -2.560156 6 N px Vector 45 Occ=0.000000D+00 E= 1.856221D-01 MO Center= 3.7D-01, -5.2D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.364569 4 C s 101 -3.300667 4 C s 15 2.642981 1 C px 188 2.533259 7 N s 189 -2.388640 7 N px 103 2.219115 4 C py 160 2.103093 6 N px 190 2.051275 7 N py 72 1.997223 3 N s 43 1.940624 2 O s Vector 46 Occ=0.000000D+00 E= 1.996041D-01 MO Center= -2.0D-01, 2.4D-01, 1.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.389392 4 C s 72 -5.558400 3 N s 16 -4.769764 1 C py 159 -4.674117 6 N s 14 -4.058724 1 C s 97 3.716409 4 C s 103 -3.192563 4 C py 75 -1.713902 3 N pz 74 -1.678190 3 N py 73 -1.652742 3 N px Vector 47 Occ=0.000000D+00 E= 2.010788D-01 MO Center= 1.5D-01, 1.1D-01, -9.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.389861 4 C s 159 -6.064062 6 N s 16 -5.238751 1 C py 72 -4.790954 3 N s 14 -4.706002 1 C s 103 -3.794006 4 C py 97 3.426762 4 C s 162 1.941894 6 N pz 188 1.946795 7 N s 75 1.355761 3 N pz Vector 48 Occ=0.000000D+00 E= 2.078445D-01 MO Center= 6.3D-01, -8.2D-01, 1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.768617 7 N pz 101 2.324139 4 C s 162 -2.092030 6 N pz 14 -1.802410 1 C s 16 -1.623755 1 C py 17 -0.986848 1 C pz 75 0.905255 3 N pz 46 -0.688708 2 O pz 103 -0.649611 4 C py 189 -0.617101 7 N px Vector 49 Occ=0.000000D+00 E= 2.178163D-01 MO Center= 1.4D-01, -1.0D+00, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.731355 1 C s 72 -9.051625 3 N s 16 5.803485 1 C py 10 4.149337 1 C s 188 -4.131687 7 N s 97 3.889803 4 C s 101 -2.968295 4 C s 206 2.938667 8 H s 159 -2.889877 6 N s 43 -1.920961 2 O s Vector 50 Occ=0.000000D+00 E= 2.297036D-01 MO Center= -5.0D-01, 1.1D-01, -2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.182338 1 C s 74 5.342684 3 N py 16 5.314825 1 C py 15 -3.799795 1 C px 102 3.533346 4 C px 101 -3.126665 4 C s 190 -2.997207 7 N py 160 2.789618 6 N px 159 -2.472403 6 N s 161 -2.309889 6 N py Vector 51 Occ=0.000000D+00 E= 2.425907D-01 MO Center= -1.8D-01, -4.4D-01, -4.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.181839 6 N s 101 -11.152671 4 C s 14 8.447821 1 C s 72 -8.032717 3 N s 16 7.061089 1 C py 190 -6.141080 7 N py 188 -4.711579 7 N s 74 4.197772 3 N py 15 -3.800446 1 C px 43 -3.518201 2 O s Vector 52 Occ=0.000000D+00 E= 2.483354D-01 MO Center= -2.4D-01, -9.4D-01, 3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.592855 1 C s 101 -8.376759 4 C s 16 8.177929 1 C py 72 -5.788725 3 N s 10 5.724563 1 C s 161 5.619946 6 N py 188 5.188202 7 N s 73 -3.003958 3 N px 159 -2.713664 6 N s 97 2.508472 4 C s Vector 53 Occ=0.000000D+00 E= 2.503532D-01 MO Center= -5.0D-01, -1.2D+00, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.892176 6 N s 188 -3.645866 7 N s 161 -2.861252 6 N py 17 2.702379 1 C pz 46 -1.869628 2 O pz 14 -1.828513 1 C s 191 -1.509437 7 N pz 15 -1.457667 1 C px 190 -1.454404 7 N py 75 -1.251185 3 N pz Vector 54 Occ=0.000000D+00 E= 2.706206D-01 MO Center= -4.7D-02, 2.4D-01, -7.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.890102 1 C s 159 6.348453 6 N s 188 -6.112242 7 N s 73 -4.631435 3 N px 216 -4.170132 9 H s 226 -3.741176 10 H s 10 3.686297 1 C s 74 3.605088 3 N py 101 -2.772132 4 C s 97 2.372313 4 C s Vector 55 Occ=0.000000D+00 E= 2.823904D-01 MO Center= -3.7D-02, 2.6D-01, -8.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -10.762776 7 N s 14 10.353357 1 C s 101 -8.991131 4 C s 226 4.494473 10 H s 74 4.205785 3 N py 160 -4.137155 6 N px 73 4.067137 3 N px 43 -3.976926 2 O s 216 3.804078 9 H s 161 -3.509098 6 N py Vector 56 Occ=0.000000D+00 E= 2.930884D-01 MO Center= -1.9D-02, -1.5D-02, 1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.033852 7 N s 72 -11.974200 3 N s 161 8.900858 6 N py 159 -8.622062 6 N s 216 6.395224 9 H s 73 5.740487 3 N px 101 -4.912066 4 C s 190 4.918792 7 N py 102 -4.689865 4 C px 14 4.221424 1 C s Vector 57 Occ=0.000000D+00 E= 3.036268D-01 MO Center= -5.8D-01, -4.3D-01, 1.9D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.027729 6 N s 188 -5.999435 7 N s 72 5.367567 3 N s 101 -4.410117 4 C s 160 -3.677705 6 N px 16 -2.738654 1 C py 45 -2.575775 2 O py 189 2.297084 7 N px 206 -2.241408 8 H s 130 -2.200676 5 O s Vector 58 Occ=0.000000D+00 E= 3.178763D-01 MO Center= 1.8D-01, 4.3D-01, -4.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.940029 7 N s 159 -15.393437 6 N s 190 8.687562 7 N py 101 -7.214047 4 C s 14 5.881097 1 C s 206 4.136534 8 H s 103 3.920642 4 C py 161 3.721064 6 N py 160 -3.436393 6 N px 97 -3.403170 4 C s Vector 59 Occ=0.000000D+00 E= 3.205226D-01 MO Center= -3.5D-01, 1.7D+00, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.806802 7 N s 159 -4.306397 6 N s 104 -3.100642 4 C pz 133 2.520597 5 O pz 17 2.285223 1 C pz 190 1.848096 7 N py 46 -1.326982 2 O pz 191 -1.275823 7 N pz 162 1.188726 6 N pz 161 0.974687 6 N py Vector 60 Occ=0.000000D+00 E= 3.315809D-01 MO Center= -1.2D-01, 3.4D-01, -4.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -13.199429 4 C s 14 13.068868 1 C s 72 9.790768 3 N s 188 -9.117209 7 N s 73 8.574035 3 N px 103 5.799081 4 C py 160 5.640256 6 N px 97 -4.376461 4 C s 216 4.267937 9 H s 226 -4.194082 10 H s Vector 61 Occ=0.000000D+00 E= 3.386780D-01 MO Center= -9.7D-02, 1.5D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 25.400360 6 N s 188 -21.407476 7 N s 14 8.175801 1 C s 101 -8.088385 4 C s 190 -7.452837 7 N py 161 -6.659074 6 N py 103 4.435187 4 C py 160 4.305110 6 N px 102 -4.229473 4 C px 226 -3.911741 10 H s Vector 62 Occ=0.000000D+00 E= 3.451597D-01 MO Center= 2.2D-01, 1.4D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 31.859667 6 N s 188 -26.478474 7 N s 14 18.511800 1 C s 101 -18.417599 4 C s 103 9.196896 4 C py 16 8.253235 1 C py 161 -7.434183 6 N py 190 -7.419305 7 N py 160 -7.064488 6 N px 97 -5.434679 4 C s Vector 63 Occ=0.000000D+00 E= 3.637535D-01 MO Center= 8.4D-02, 3.8D-01, 1.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 27.984614 6 N s 188 -22.730237 7 N s 101 -20.090636 4 C s 14 17.761044 1 C s 16 15.114764 1 C py 72 -11.255019 3 N s 190 -10.484942 7 N py 161 -8.609191 6 N py 103 7.605725 4 C py 130 6.863010 5 O s Vector 64 Occ=0.000000D+00 E= 3.757992D-01 MO Center= -3.3D-01, -1.0D+00, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -12.818138 7 N s 43 12.285982 2 O s 101 -7.776892 4 C s 159 6.577861 6 N s 97 -5.694814 4 C s 160 -5.387795 6 N px 16 4.962073 1 C py 74 3.976358 3 N py 189 3.281315 7 N px 226 3.181635 10 H s Vector 65 Occ=0.000000D+00 E= 3.853790D-01 MO Center= -1.3D-01, -5.3D-01, 8.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.263693 4 C s 16 -10.503341 1 C py 159 -9.957015 6 N s 188 9.670517 7 N s 14 -7.943447 1 C s 190 6.595196 7 N py 43 -6.399137 2 O s 103 -5.930749 4 C py 160 -5.879739 6 N px 10 5.251244 1 C s Vector 66 Occ=0.000000D+00 E= 4.032473D-01 MO Center= -6.2D-01, 1.2D+00, -1.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.026722 5 O s 188 -10.044475 7 N s 74 -6.441272 3 N py 161 -5.147624 6 N py 159 4.860569 6 N s 97 -4.386878 4 C s 132 -4.255502 5 O py 101 -3.169674 4 C s 190 -3.130988 7 N py 45 -2.993507 2 O py Vector 67 Occ=0.000000D+00 E= 4.747364D-01 MO Center= -5.2D-01, -5.8D-02, -1.9D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.337966 6 N s 101 -7.314454 4 C s 216 -6.071062 9 H s 16 4.907267 1 C py 73 -4.589677 3 N px 188 -4.184909 7 N s 130 3.980339 5 O s 14 3.718339 1 C s 12 3.313568 1 C py 226 -3.204828 10 H s Vector 68 Occ=0.000000D+00 E= 5.039073D-01 MO Center= 3.8D-02, 4.2D-01, -3.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.219027 6 N s 188 -12.951621 7 N s 97 -11.770391 4 C s 101 -10.251537 4 C s 14 7.860608 1 C s 10 7.288274 1 C s 190 -5.440637 7 N py 130 4.633798 5 O s 161 -3.949114 6 N py 74 3.870200 3 N py Vector 69 Occ=0.000000D+00 E= 5.206288D-01 MO Center= -2.0D-01, -6.1D-01, 6.8D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.736881 6 N s 10 5.342808 1 C s 97 -4.770866 4 C s 188 -4.164046 7 N s 206 -3.454271 8 H s 16 -2.982667 1 C py 130 2.555813 5 O s 101 2.356779 4 C s 190 -2.330205 7 N py 14 -2.180048 1 C s Vector 70 Occ=0.000000D+00 E= 5.471599D-01 MO Center= -1.7D-01, -2.7D-01, 1.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -5.545362 7 N s 10 5.406915 1 C s 159 3.194145 6 N s 72 2.944666 3 N s 43 -2.527513 2 O s 160 1.960967 6 N px 97 -1.785746 4 C s 190 -1.636040 7 N py 6 -1.614517 1 C s 13 1.529466 1 C pz Vector 71 Occ=0.000000D+00 E= 5.588365D-01 MO Center= -7.3D-03, -5.6D-01, -3.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 19.076369 1 C s 97 13.572755 4 C s 72 -6.242347 3 N s 101 6.096098 4 C s 14 5.901229 1 C s 6 -4.938860 1 C s 73 -4.760929 3 N px 184 -4.315259 7 N s 43 -4.052231 2 O s 188 -3.942706 7 N s Vector 72 Occ=0.000000D+00 E= 5.789604D-01 MO Center= -3.0D-01, -1.3D+00, 3.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -11.902964 3 N s 10 11.372628 1 C s 14 9.047835 1 C s 68 -5.685934 3 N s 16 5.447298 1 C py 206 5.469344 8 H s 74 4.658521 3 N py 12 4.339676 1 C py 97 3.896627 4 C s 216 3.584385 9 H s Vector 73 Occ=0.000000D+00 E= 6.005906D-01 MO Center= -2.5D-01, 7.4D-02, -3.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.579191 1 C s 188 -4.358449 7 N s 14 3.756518 1 C s 72 -3.363179 3 N s 159 3.116994 6 N s 97 -2.647074 4 C s 101 -2.311880 4 C s 68 -2.165675 3 N s 16 2.143674 1 C py 190 -1.875704 7 N py Vector 74 Occ=0.000000D+00 E= 6.079662D-01 MO Center= 5.4D-01, -6.1D-02, 1.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.726992 3 N s 188 8.492783 7 N s 68 6.821855 3 N s 14 -6.364038 1 C s 99 5.483185 4 C py 16 -5.392532 1 C py 130 -4.949735 5 O s 190 4.851493 7 N py 226 -4.480104 10 H s 159 -4.420471 6 N s Vector 75 Occ=0.000000D+00 E= 6.273334D-01 MO Center= -1.4D-01, -5.9D-01, 1.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.598842 4 C s 10 -4.011468 1 C s 188 4.015009 7 N s 159 -3.868110 6 N s 160 2.633500 6 N px 43 1.681960 2 O s 226 -1.592034 10 H s 101 1.445776 4 C s 93 -1.430115 4 C s 155 -1.426520 6 N s Vector 76 Occ=0.000000D+00 E= 6.319801D-01 MO Center= -6.2D-02, -3.7D-01, 7.0D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.804520 4 C s 159 -9.313755 6 N s 188 8.414332 7 N s 10 -7.674235 1 C s 99 -5.800888 4 C py 43 5.522526 2 O s 155 -4.757083 6 N s 160 4.721583 6 N px 68 -4.563195 3 N s 72 -4.442240 3 N s Vector 77 Occ=0.000000D+00 E= 6.562829D-01 MO Center= -2.7D-01, 7.4D-01, -8.7D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.922225 6 N s 216 7.275854 9 H s 73 5.841812 3 N px 72 -5.744601 3 N s 226 -5.408369 10 H s 102 -5.206975 4 C px 97 -4.895190 4 C s 101 -4.874447 4 C s 161 4.119219 6 N py 10 -4.026204 1 C s Vector 78 Occ=0.000000D+00 E= 6.639996D-01 MO Center= 4.6D-02, -2.3D-01, 1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.170412 4 C s 72 -6.191720 3 N s 11 -6.078530 1 C px 184 4.922756 7 N s 188 3.105233 7 N s 93 -2.923430 4 C s 43 -2.888426 2 O s 39 -2.598983 2 O s 189 -2.583578 7 N px 160 2.364721 6 N px Vector 79 Occ=0.000000D+00 E= 6.936807D-01 MO Center= -1.3D-01, -4.0D-01, 2.7D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.098767 6 N s 72 2.979787 3 N s 98 2.019136 4 C px 102 1.800173 4 C px 226 1.368820 10 H s 161 -1.334405 6 N py 100 -1.169002 4 C pz 74 1.089590 3 N py 216 -1.040972 9 H s 162 0.951405 6 N pz Vector 80 Occ=0.000000D+00 E= 7.220406D-01 MO Center= -5.6D-01, 5.3D-01, -2.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.635715 3 N s 155 -5.156312 6 N s 101 -4.617912 4 C s 12 -4.114894 1 C py 73 4.056857 3 N px 98 3.658596 4 C px 69 3.592596 3 N px 159 -3.226189 6 N s 10 -3.193099 1 C s 184 -3.182428 7 N s Vector 81 Occ=0.000000D+00 E= 7.245093D-01 MO Center= 1.2D-01, 3.4D-01, 6.7D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.668393 4 C s 12 2.331402 1 C py 14 -2.110711 1 C s 155 1.868649 6 N s 73 -1.784121 3 N px 159 1.760456 6 N s 216 -1.696385 9 H s 43 1.648940 2 O s 190 -1.563237 7 N py 160 1.473436 6 N px Vector 82 Occ=0.000000D+00 E= 7.320418D-01 MO Center= -1.7D-02, -3.3D-01, 3.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.352247 1 C s 101 -10.274794 4 C s 99 -7.388421 4 C py 130 5.502380 5 O s 72 -4.894788 3 N s 184 4.773022 7 N s 16 4.388172 1 C py 126 3.221945 5 O s 161 2.645537 6 N py 68 -2.561117 3 N s Vector 83 Occ=0.000000D+00 E= 7.350931D-01 MO Center= -2.2D-01, 1.1D+00, -2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.667442 4 C s 101 6.528796 4 C s 130 -5.987227 5 O s 98 -5.206178 4 C px 10 5.084761 1 C s 160 -3.978374 6 N px 99 3.676843 4 C py 72 -3.487831 3 N s 226 3.312691 10 H s 16 -3.141864 1 C py Vector 84 Occ=0.000000D+00 E= 7.715747D-01 MO Center= 1.9D-01, 5.1D-01, 1.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.185562 6 N s 155 -4.438694 6 N s 101 -4.029012 4 C s 160 -2.784617 6 N px 68 -2.529896 3 N s 188 2.432000 7 N s 11 -2.135382 1 C px 72 -1.811209 3 N s 151 1.649285 6 N s 73 -1.598129 3 N px Vector 85 Occ=0.000000D+00 E= 7.752688D-01 MO Center= 4.1D-01, 2.0D-01, -9.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.031762 6 N s 155 -5.778483 6 N s 101 -4.371811 4 C s 68 -3.359744 3 N s 72 -3.322744 3 N s 73 -2.914358 3 N px 160 -2.825157 6 N px 11 -2.647071 1 C px 151 1.998746 6 N s 216 -1.980557 9 H s Vector 86 Occ=0.000000D+00 E= 8.205942D-01 MO Center= 5.9D-01, 1.2D-01, 8.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.004665 4 C s 188 9.599790 7 N s 159 -8.591931 6 N s 68 -7.154108 3 N s 10 6.436488 1 C s 43 -5.862118 2 O s 160 4.949093 6 N px 161 4.879523 6 N py 226 -4.743732 10 H s 156 3.482983 6 N px Vector 87 Occ=0.000000D+00 E= 8.297807D-01 MO Center= -9.2D-02, 1.7D-02, 3.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.971233 3 N s 72 -6.856165 3 N s 184 -4.397629 7 N s 160 -4.366600 6 N px 155 -3.869199 6 N s 73 -3.560427 3 N px 159 3.578206 6 N s 97 -3.265921 4 C s 226 3.145654 10 H s 101 -2.814504 4 C s Vector 88 Occ=0.000000D+00 E= 8.356155D-01 MO Center= 7.9D-03, 2.9D-02, -3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -8.086511 3 N s 68 7.594317 3 N s 184 -6.605214 7 N s 73 -4.976108 3 N px 10 4.763254 1 C s 188 4.690297 7 N s 155 -4.666030 6 N s 160 -3.202088 6 N px 216 -3.075592 9 H s 97 2.588019 4 C s Vector 89 Occ=0.000000D+00 E= 8.433601D-01 MO Center= 7.6D-01, -5.0D-01, 1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.096792 7 N s 159 17.278739 6 N s 10 10.352550 1 C s 14 8.791983 1 C s 101 -7.331294 4 C s 68 -4.100068 3 N s 160 -3.986772 6 N px 99 3.630596 4 C py 155 -3.419870 6 N s 130 -3.381368 5 O s Vector 90 Occ=0.000000D+00 E= 8.578488D-01 MO Center= 6.5D-01, -1.4D-01, 1.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.883796 6 N s 188 -8.402397 7 N s 101 -4.316742 4 C s 14 3.599823 1 C s 155 -3.469507 6 N s 97 -3.243900 4 C s 160 -2.693164 6 N px 161 -2.415102 6 N py 68 2.160956 3 N s 43 1.585067 2 O s Vector 91 Occ=0.000000D+00 E= 8.604233D-01 MO Center= -5.4D-01, -6.3D-01, 9.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.782136 7 N s 159 -10.326171 6 N s 68 -9.568503 3 N s 101 9.375823 4 C s 14 -8.449630 1 C s 184 -7.011388 7 N s 10 6.417546 1 C s 16 -4.641176 1 C py 12 4.577048 1 C py 190 3.959642 7 N py Vector 92 Occ=0.000000D+00 E= 8.691747D-01 MO Center= -2.7D-01, -9.1D-01, 7.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.707241 7 N s 101 1.248228 4 C s 73 -1.225919 3 N px 159 -1.143880 6 N s 11 -1.112760 1 C px 26 1.090859 1 C dxz 226 1.046167 10 H s 160 -0.993526 6 N px 14 -0.872132 1 C s 190 0.831866 7 N py Vector 93 Occ=0.000000D+00 E= 9.223921D-01 MO Center= 1.7D-01, -4.9D-01, 1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.823961 6 N s 159 -10.239562 6 N s 101 8.874455 4 C s 16 -7.486756 1 C py 43 -7.388800 2 O s 14 -7.189167 1 C s 188 5.921302 7 N s 97 -5.792847 4 C s 184 -5.368565 7 N s 72 4.808693 3 N s Vector 94 Occ=0.000000D+00 E= 9.468149D-01 MO Center= -1.6D-01, -1.3D-01, -1.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.036841 7 N s 10 -8.424588 1 C s 155 -6.254837 6 N s 11 -6.016085 1 C px 68 5.827271 3 N s 12 -4.703299 1 C py 43 -4.211336 2 O s 188 -3.882953 7 N s 185 -3.799482 7 N px 98 3.509064 4 C px Vector 95 Occ=0.000000D+00 E= 9.584129D-01 MO Center= 4.4D-02, -1.8D-01, 1.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.847204 7 N s 188 -4.025125 7 N s 155 -3.860177 6 N s 43 -3.701696 2 O s 11 -3.435357 1 C px 12 -2.989097 1 C py 130 2.771635 5 O s 10 -2.591533 1 C s 97 -2.566748 4 C s 159 2.446293 6 N s Vector 96 Occ=0.000000D+00 E= 9.707173D-01 MO Center= 6.8D-01, -1.6D-01, 1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.817490 6 N s 188 -17.769206 7 N s 155 -10.341557 6 N s 10 7.770122 1 C s 99 -7.449549 4 C py 14 7.291838 1 C s 101 -6.839306 4 C s 190 -6.724410 7 N py 130 6.303875 5 O s 68 -5.946447 3 N s Vector 97 Occ=0.000000D+00 E= 1.009193D+00 MO Center= -3.2D-01, -7.0D-01, 8.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.635605 7 N s 10 7.032363 1 C s 69 -5.522197 3 N px 97 5.127406 4 C s 68 -4.049659 3 N s 99 -3.933534 4 C py 39 -3.431268 2 O s 11 3.368708 1 C px 155 -3.113271 6 N s 159 -2.937525 6 N s Vector 98 Occ=0.000000D+00 E= 1.030550D+00 MO Center= -5.5D-02, 1.5D-01, 3.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.870843 3 N s 97 -1.539345 4 C s 28 -1.284456 1 C dyz 156 -1.258322 6 N px 71 1.248772 3 N pz 159 1.056988 6 N s 99 1.037204 4 C py 158 0.962132 6 N pz 10 -0.889052 1 C s 39 0.840545 2 O s Vector 99 Occ=0.000000D+00 E= 1.063576D+00 MO Center= 2.5D-02, 1.8D-01, 1.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.461865 2 O s 101 -5.259097 4 C s 126 -4.702287 5 O s 99 4.612307 4 C py 97 -4.442558 4 C s 39 -4.264475 2 O s 16 3.424517 1 C py 93 3.182556 4 C s 14 3.072612 1 C s 155 3.069748 6 N s Vector 100 Occ=0.000000D+00 E= 1.071961D+00 MO Center= -1.1D-01, 4.4D-01, 2.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.744173 5 O s 43 5.634242 2 O s 99 -5.283739 4 C py 188 -3.667148 7 N s 126 2.937772 5 O s 128 -2.894510 5 O py 160 2.586444 6 N px 12 2.541571 1 C py 16 2.325208 1 C py 69 -2.315313 3 N px Vector 101 Occ=0.000000D+00 E= 1.089950D+00 MO Center= -3.8D-01, 7.7D-02, -8.0D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.721205 7 N s 97 4.198377 4 C s 188 4.191597 7 N s 159 -4.163591 6 N s 68 -3.760937 3 N s 99 -3.570069 4 C py 11 -3.415778 1 C px 101 3.306765 4 C s 156 3.297822 6 N px 155 -2.463737 6 N s Vector 102 Occ=0.000000D+00 E= 1.100998D+00 MO Center= -7.2D-01, -8.0D-01, -8.6D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.470496 7 N s 101 7.109875 4 C s 159 -6.505994 6 N s 184 5.901854 7 N s 43 -5.495656 2 O s 14 -5.256121 1 C s 16 -5.042062 1 C py 11 -4.358895 1 C px 68 -3.498028 3 N s 156 3.340371 6 N px Vector 103 Occ=0.000000D+00 E= 1.114295D+00 MO Center= -4.6D-01, -3.2D-01, -4.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.053428 7 N s 10 -7.099284 1 C s 101 -5.041536 4 C s 69 4.550111 3 N px 97 4.243014 4 C s 14 4.184684 1 C s 16 3.531179 1 C py 185 -2.772672 7 N px 188 -2.706882 7 N s 103 2.669937 4 C py Vector 104 Occ=0.000000D+00 E= 1.152095D+00 MO Center= -7.5D-01, -1.3D+00, 1.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.867870 2 O pz 71 1.377228 3 N pz 17 1.256623 1 C pz 46 -1.181487 2 O pz 188 0.990190 7 N s 115 0.979553 4 C dyz 100 -0.840205 4 C pz 39 0.811958 2 O s 26 0.722154 1 C dxz 10 -0.710290 1 C s Vector 105 Occ=0.000000D+00 E= 1.181443D+00 MO Center= -4.6D-01, 7.2D-01, -7.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.234837 2 O s 184 -6.687300 7 N s 11 4.658619 1 C px 126 4.141882 5 O s 130 -3.720349 5 O s 12 3.395900 1 C py 155 2.256699 6 N s 14 2.195555 1 C s 72 2.028751 3 N s 226 -2.022828 10 H s Vector 106 Occ=0.000000D+00 E= 1.198765D+00 MO Center= -3.5D-01, -7.9D-02, -6.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.113733 4 C s 68 -12.450097 3 N s 155 -8.434578 6 N s 184 7.345805 7 N s 11 -6.259590 1 C px 72 -5.308138 3 N s 99 -5.216170 4 C py 69 -4.745153 3 N px 156 4.327310 6 N px 12 3.315068 1 C py Vector 107 Occ=0.000000D+00 E= 1.216095D+00 MO Center= -3.4D-02, 7.6D-01, 1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.692207 1 C s 184 -4.515814 7 N s 157 -2.704232 6 N py 99 2.156424 4 C py 155 1.975689 6 N s 6 -1.959516 1 C s 188 -1.939410 7 N s 29 -1.710298 1 C dzz 97 -1.678662 4 C s 74 1.501080 3 N py Vector 108 Occ=0.000000D+00 E= 1.224917D+00 MO Center= -2.1D-01, 1.3D+00, -2.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.882596 1 C s 68 -4.096563 3 N s 97 3.618628 4 C s 14 2.025404 1 C s 72 -1.919151 3 N s 12 1.894501 1 C py 157 -1.797032 6 N py 156 1.607009 6 N px 188 -1.577770 7 N s 129 -1.545756 5 O pz Vector 109 Occ=0.000000D+00 E= 1.246635D+00 MO Center= 1.1D-01, 1.2D+00, -5.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.840819 7 N s 10 3.619469 1 C s 14 2.901701 1 C s 68 -2.802038 3 N s 184 2.672676 7 N s 159 2.614248 6 N s 126 2.518639 5 O s 101 -2.483601 4 C s 157 2.439764 6 N py 39 -2.262774 2 O s Vector 110 Occ=0.000000D+00 E= 1.258582D+00 MO Center= -2.9D-02, 7.6D-01, -6.4D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.893943 1 C s 97 2.938946 4 C s 72 -2.775891 3 N s 101 2.670264 4 C s 157 -2.179664 6 N py 126 -1.994410 5 O s 155 -1.847847 6 N s 127 -1.761148 5 O px 12 1.660902 1 C py 6 -1.608735 1 C s Vector 111 Occ=0.000000D+00 E= 1.304530D+00 MO Center= -6.2D-01, -6.3D-02, -9.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.943712 2 O s 97 8.942950 4 C s 159 -8.916206 6 N s 126 -8.842527 5 O s 188 7.548318 7 N s 12 7.047029 1 C py 10 -5.829132 1 C s 184 -5.804029 7 N s 11 5.583364 1 C px 68 -5.347496 3 N s Vector 112 Occ=0.000000D+00 E= 1.331271D+00 MO Center= -1.2D-01, -1.7D-01, 2.3D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.533795 4 C s 10 -10.377737 1 C s 12 -10.166046 1 C py 39 -7.944746 2 O s 159 -6.620037 6 N s 188 6.388882 7 N s 68 6.193741 3 N s 70 -5.200768 3 N py 72 3.917066 3 N s 93 -3.622663 4 C s Vector 113 Occ=0.000000D+00 E= 1.350097D+00 MO Center= 2.2D-01, 1.1D-01, 8.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.630680 7 N s 10 8.259583 1 C s 157 6.637845 6 N py 159 5.857886 6 N s 126 5.215780 5 O s 99 -5.118076 4 C py 155 -4.163126 6 N s 188 -3.417179 7 N s 186 3.240221 7 N py 98 -3.176180 4 C px Vector 114 Occ=0.000000D+00 E= 1.373068D+00 MO Center= 3.2D-01, 1.1D-01, 8.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.736888 7 N s 97 -4.113841 4 C s 157 3.919944 6 N py 98 -3.653133 4 C px 12 -3.494557 1 C py 159 3.307926 6 N s 69 2.272064 3 N px 70 -2.235667 3 N py 39 -2.111590 2 O s 186 1.936951 7 N py Vector 115 Occ=0.000000D+00 E= 1.415576D+00 MO Center= -2.2D-01, -1.5D+00, 1.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.321616 1 C s 39 6.581541 2 O s 97 5.049406 4 C s 6 -4.559215 1 C s 11 4.135107 1 C px 184 -3.888419 7 N s 101 3.643735 4 C s 27 -3.613900 1 C dyy 24 -3.165253 1 C dxx 29 -2.939878 1 C dzz Vector 116 Occ=0.000000D+00 E= 1.427426D+00 MO Center= -4.7D-01, -1.3D-01, -9.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.780112 1 C s 99 5.475417 4 C py 126 -4.753028 5 O s 97 4.572512 4 C s 68 4.136932 3 N s 101 3.419173 4 C s 130 -3.363858 5 O s 43 -3.232628 2 O s 216 -2.999008 9 H s 6 -2.861065 1 C s Vector 117 Occ=0.000000D+00 E= 1.436678D+00 MO Center= -1.4D-01, 6.2D-01, -2.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 8.263728 4 C py 97 7.101940 4 C s 126 -7.033683 5 O s 10 6.305941 1 C s 155 5.768667 6 N s 130 -4.629514 5 O s 69 4.449252 3 N px 184 -4.280795 7 N s 216 4.137300 9 H s 226 -3.959986 10 H s Vector 118 Occ=0.000000D+00 E= 1.455512D+00 MO Center= -3.1D-01, 2.9D-01, 2.2D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.119592 1 C s 99 6.832216 4 C py 68 5.384766 3 N s 126 -5.234764 5 O s 72 3.094778 3 N s 130 -2.919329 5 O s 216 -2.560851 9 H s 6 -2.341577 1 C s 226 2.324059 10 H s 156 -2.224551 6 N px Vector 119 Occ=0.000000D+00 E= 1.508170D+00 MO Center= -3.3D-01, 1.3D-01, -4.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.668550 5 O s 155 -8.927145 6 N s 99 -8.677786 4 C py 184 8.061217 7 N s 159 -6.908223 6 N s 98 4.095065 4 C px 156 3.500109 6 N px 11 -2.952766 1 C px 130 2.815221 5 O s 128 -2.800154 5 O py Vector 120 Occ=0.000000D+00 E= 1.525878D+00 MO Center= 1.0D-01, 1.2D-01, 7.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.889186 4 C s 93 -4.311185 4 C s 72 -4.125949 3 N s 156 -4.047438 6 N px 101 4.023948 4 C s 114 -3.573991 4 C dyy 10 3.394428 1 C s 111 -3.312508 4 C dxx 98 -3.256595 4 C px 157 3.138091 6 N py Vector 121 Occ=0.000000D+00 E= 1.559478D+00 MO Center= -1.5D-01, 5.3D-01, 2.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.293622 6 N s 126 7.036087 5 O s 101 5.677827 4 C s 70 5.645026 3 N py 188 5.216736 7 N s 97 4.797541 4 C s 93 -4.719064 4 C s 11 -4.535649 1 C px 39 -4.205146 2 O s 111 -3.887196 4 C dxx Vector 122 Occ=0.000000D+00 E= 1.577875D+00 MO Center= -3.5D-01, 1.1D-01, 9.5D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.960067 4 C s 159 -5.346768 6 N s 101 4.737317 4 C s 126 4.685844 5 O s 188 4.595914 7 N s 14 -4.366418 1 C s 70 4.257635 3 N py 93 -3.510480 4 C s 98 3.246250 4 C px 99 -3.259026 4 C py Vector 123 Occ=0.000000D+00 E= 1.581007D+00 MO Center= -1.5D-01, -2.2D-01, -3.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.955097 4 C s 10 11.844056 1 C s 68 -11.801199 3 N s 72 -9.722700 3 N s 99 -8.964724 4 C py 69 -7.320404 3 N px 155 -5.784678 6 N s 156 5.231556 6 N px 14 5.043807 1 C s 126 4.446856 5 O s Vector 124 Occ=0.000000D+00 E= 1.585141D+00 MO Center= 2.9D-01, -2.4D-01, 4.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.464003 4 C s 68 -3.316679 3 N s 99 -3.328800 4 C py 155 -2.909555 6 N s 156 2.331471 6 N px 69 -2.275237 3 N px 72 -1.979018 3 N s 226 -1.669376 10 H s 200 -1.607235 7 N dxz 160 1.556087 6 N px Vector 125 Occ=0.000000D+00 E= 1.605023D+00 MO Center= 1.2D-01, 4.0D-01, -5.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.166255 4 C s 99 -7.538395 4 C py 155 -7.003601 6 N s 156 6.958627 6 N px 126 6.008391 5 O s 188 5.150808 7 N s 159 -4.871790 6 N s 160 4.861145 6 N px 10 -4.748103 1 C s 225 -4.655366 10 H s Vector 126 Occ=0.000000D+00 E= 1.644342D+00 MO Center= 6.2D-02, 1.9D-02, 3.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.985388 3 N s 155 -5.980200 6 N s 184 -5.808050 7 N s 69 5.039595 3 N px 11 3.854171 1 C px 126 -3.794475 5 O s 156 3.603595 6 N px 101 -3.172971 4 C s 188 -3.145653 7 N s 215 3.146260 9 H s Vector 127 Occ=0.000000D+00 E= 1.719986D+00 MO Center= 6.1D-01, 1.1D-01, 1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 1.549142 7 N dyz 97 -1.494864 4 C s 99 1.500443 4 C py 155 1.492990 6 N s 173 1.484193 6 N dyz 184 -1.478864 7 N s 68 1.404577 3 N s 126 -1.402714 5 O s 171 1.356352 6 N dxz 187 1.282598 7 N pz Vector 128 Occ=0.000000D+00 E= 1.744654D+00 MO Center= -1.5D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.153126 3 N s 12 -6.404777 1 C py 69 5.452189 3 N px 10 -4.140078 1 C s 39 -4.132410 2 O s 184 4.030509 7 N s 72 3.545688 3 N s 156 -3.322330 6 N px 155 3.083737 6 N s 215 2.842514 9 H s Vector 129 Occ=0.000000D+00 E= 1.827781D+00 MO Center= 1.6D-01, 2.7D-01, 2.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.481590 3 N s 97 -8.055726 4 C s 10 -5.151764 1 C s 159 4.524092 6 N s 70 -3.276150 3 N py 155 3.141828 6 N s 98 -3.048479 4 C px 184 2.918256 7 N s 188 -2.618445 7 N s 69 2.591504 3 N px Vector 130 Occ=0.000000D+00 E= 1.849188D+00 MO Center= -5.0D-01, -2.4D-01, -1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.253181 4 C s 113 -1.202767 4 C dxz 55 1.182640 2 O dxz 155 -1.130920 6 N s 142 1.077001 5 O dxz 184 0.966962 7 N s 68 -0.955989 3 N s 26 -0.785224 1 C dxz 57 -0.734496 2 O dyz 71 -0.684593 3 N pz Vector 131 Occ=0.000000D+00 E= 1.883151D+00 MO Center= 1.0D-02, 3.5D-02, 3.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.459109 7 N s 10 -9.444918 1 C s 68 6.015960 3 N s 14 -5.813947 1 C s 69 5.087859 3 N px 11 -4.958501 1 C px 101 4.941813 4 C s 185 -4.039553 7 N px 12 -3.970042 1 C py 72 3.887088 3 N s Vector 132 Occ=0.000000D+00 E= 1.935901D+00 MO Center= 3.1D-01, -4.9D-01, 1.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.028194 7 N s 155 -8.342447 6 N s 186 5.884748 7 N py 157 5.166257 6 N py 97 4.428380 4 C s 99 -4.336219 4 C py 10 -4.269885 1 C s 68 -4.198486 3 N s 180 -3.597893 7 N s 188 -3.528832 7 N s Vector 133 Occ=0.000000D+00 E= 1.956386D+00 MO Center= -1.3D-01, 1.3D-01, 2.7D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.136927 3 N s 155 4.462722 6 N s 184 2.908808 7 N s 87 -2.788942 3 N dzz 12 -2.732892 1 C py 72 -2.630035 3 N s 215 -2.253757 9 H s 97 -2.237481 4 C s 64 -2.188225 3 N s 27 -2.025226 1 C dyy Vector 134 Occ=0.000000D+00 E= 2.011471D+00 MO Center= 2.2D-01, -3.0D-02, 5.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -11.268523 7 N s 155 10.655789 6 N s 11 5.594577 1 C px 185 4.719041 7 N px 68 4.000213 3 N s 98 -3.083727 4 C px 156 -3.056201 6 N px 97 -2.394313 4 C s 10 2.208114 1 C s 24 2.191548 1 C dxx Vector 135 Occ=0.000000D+00 E= 2.022645D+00 MO Center= -1.5D-01, -7.3D-02, 6.7D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.561409 6 N s 155 3.396531 6 N s 68 -2.876087 3 N s 188 2.389415 7 N s 113 -1.549820 4 C dxz 26 1.504916 1 C dxz 72 1.423180 3 N s 101 1.385443 4 C s 86 -1.361667 3 N dyz 186 -1.318667 7 N py Vector 136 Occ=0.000000D+00 E= 2.030387D+00 MO Center= 3.9D-01, 1.4D-01, 7.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.920094 6 N s 159 -13.017115 6 N s 188 7.613946 7 N s 68 -6.483790 3 N s 101 5.564861 4 C s 72 4.609270 3 N s 14 -4.089384 1 C s 184 -4.049341 7 N s 225 -3.890526 10 H s 161 3.583443 6 N py Vector 137 Occ=0.000000D+00 E= 2.050780D+00 MO Center= -4.9D-01, -1.0D+00, 3.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.681509 6 N s 159 -3.247240 6 N s 28 2.301158 1 C dyz 188 1.767241 7 N s 184 1.698657 7 N s 57 1.675541 2 O dyz 160 1.509230 6 N px 73 1.456090 3 N px 84 -1.341872 3 N dxz 26 1.300994 1 C dxz Vector 138 Occ=0.000000D+00 E= 2.111892D+00 MO Center= 1.7D-01, -4.0D-01, 7.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.869787 3 N s 10 -4.946211 1 C s 99 3.613187 4 C py 157 -3.293121 6 N py 186 -2.953127 7 N py 184 2.909414 7 N s 159 -2.866473 6 N s 185 -2.695648 7 N px 201 -2.699802 7 N dyy 155 2.488277 6 N s Vector 139 Occ=0.000000D+00 E= 2.145074D+00 MO Center= -9.8D-03, 6.0D-02, 1.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.673459 9 H s 72 5.699362 3 N s 159 5.516314 6 N s 39 -5.293564 2 O s 188 -5.314613 7 N s 225 4.689424 10 H s 114 4.600170 4 C dyy 126 -3.875104 5 O s 82 -3.788672 3 N dxx 184 3.685387 7 N s Vector 140 Occ=0.000000D+00 E= 2.174391D+00 MO Center= -2.1D-01, -5.0D-01, 1.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.669999 2 O s 184 5.401908 7 N s 205 -4.436845 8 H s 114 4.342417 4 C dyy 68 3.389522 3 N s 225 3.351559 10 H s 40 3.191663 2 O px 27 -3.052044 1 C dyy 25 -2.808030 1 C dxy 155 -2.627535 6 N s Vector 141 Occ=0.000000D+00 E= 2.210409D+00 MO Center= 2.1D-01, -7.6D-01, 1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.672268 7 N s 188 -8.205357 7 N s 155 -6.524611 6 N s 159 4.296695 6 N s 25 3.938881 1 C dxy 68 -3.880821 3 N s 180 -3.635028 7 N s 14 3.523602 1 C s 203 -2.996094 7 N dzz 198 -2.907586 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.228702D+00 MO Center= -1.5D-01, 1.5D+00, -7.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 3.026631 4 C dyz 144 2.036839 5 O dyz 184 -1.709357 7 N s 155 1.683240 6 N s 159 -1.392477 6 N s 129 -1.296396 5 O pz 225 -1.056906 10 H s 12 0.985340 1 C py 171 -0.900653 6 N dxz 188 0.863376 7 N s Vector 143 Occ=0.000000D+00 E= 2.244050D+00 MO Center= 3.4D-01, -1.8D-01, 9.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.683062 7 N s 184 -5.168200 7 N s 215 3.131812 9 H s 14 -3.077643 1 C s 130 -2.601441 5 O s 12 -2.542441 1 C py 43 -2.534228 2 O s 225 2.450902 10 H s 159 -2.406809 6 N s 198 2.203558 7 N dxx Vector 144 Occ=0.000000D+00 E= 2.380615D+00 MO Center= 9.9D-02, 4.8D-01, -3.8D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.075628 6 N s 225 -4.828504 10 H s 215 4.534128 9 H s 188 -4.307626 7 N s 72 -4.147211 3 N s 155 -4.015609 6 N s 112 3.778622 4 C dxy 169 3.769713 6 N dxx 82 -3.634785 3 N dxx 151 3.277670 6 N s Vector 145 Occ=0.000000D+00 E= 2.395510D+00 MO Center= -4.1D-01, -9.8D-01, 4.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 5.571057 8 H s 159 5.397790 6 N s 155 -5.163740 6 N s 39 -4.876402 2 O s 188 -4.091875 7 N s 215 -3.146448 9 H s 68 -3.126784 3 N s 70 2.827564 3 N py 69 -2.616052 3 N px 10 2.568962 1 C s Vector 146 Occ=0.000000D+00 E= 2.544243D+00 MO Center= -2.4D-01, -1.0D+00, 9.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.626595 2 O s 12 4.042222 1 C py 225 -3.759555 10 H s 41 3.417029 2 O py 156 2.624856 6 N px 11 2.553453 1 C px 27 -2.492177 1 C dyy 157 2.475252 6 N py 6 -2.441335 1 C s 40 2.365130 2 O px Vector 147 Occ=0.000000D+00 E= 2.596215D+00 MO Center= -4.3D-01, -1.2D+00, 8.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.187108 2 O s 25 -4.125325 1 C dxy 12 3.101724 1 C py 184 2.233284 7 N s 14 2.178762 1 C s 205 -2.173463 8 H s 41 2.098868 2 O py 24 -1.949515 1 C dxx 68 -1.811458 3 N s 6 -1.706502 1 C s Vector 148 Occ=0.000000D+00 E= 2.668304D+00 MO Center= 4.4D-02, 1.3D+00, -7.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.113165 4 C dxy 159 -3.763922 6 N s 188 3.002795 7 N s 25 2.962950 1 C dxy 126 2.691066 5 O s 14 -2.320181 1 C s 101 2.269074 4 C s 155 2.274620 6 N s 39 -1.980902 2 O s 172 -1.860703 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.714887D+00 MO Center= -2.5D-01, 1.9D+00, -1.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.022915 5 O s 99 -7.424561 4 C py 128 -6.223837 5 O py 39 -6.139938 2 O s 184 4.931885 7 N s 93 -4.621469 4 C s 12 -4.574521 1 C py 155 -4.520350 6 N s 114 -4.117101 4 C dyy 97 -3.442790 4 C s Vector 150 Occ=0.000000D+00 E= 2.806514D+00 MO Center= -6.3D-01, -1.8D+00, 1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.514615 4 C s 68 -4.532582 3 N s 14 -4.357233 1 C s 16 -4.182609 1 C py 43 -3.459633 2 O s 39 3.385135 2 O s 188 2.846591 7 N s 10 2.816685 1 C s 72 2.462981 3 N s 126 2.467854 5 O s Vector 151 Occ=0.000000D+00 E= 2.888644D+00 MO Center= -2.6D-01, -6.5D-01, 5.6D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.721592 1 C pz 5 -1.211880 1 C pz 160 -0.884768 6 N px 73 -0.858306 3 N px 226 0.717483 10 H s 216 -0.668329 9 H s 96 0.664862 4 C pz 13 -0.661371 1 C pz 10 0.637110 1 C s 69 -0.548939 3 N px Vector 152 Occ=0.000000D+00 E= 2.913175D+00 MO Center= -1.7D-01, 8.4D-01, -7.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.743315 4 C pz 92 -1.188085 4 C pz 100 -0.833940 4 C pz 9 -0.699287 1 C pz 160 -0.667643 6 N px 144 0.616434 5 O dyz 73 -0.558832 3 N px 226 0.494768 10 H s 5 0.471653 1 C pz 216 -0.445184 9 H s Vector 153 Occ=0.000000D+00 E= 3.070815D+00 MO Center= 4.8D-03, 5.2D-01, -2.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.654105 3 N px 184 4.653094 7 N s 215 4.582905 9 H s 225 -4.507868 10 H s 159 -4.025262 6 N s 156 3.850914 6 N px 188 2.563486 7 N s 72 2.333654 3 N s 11 -2.299155 1 C px 101 2.201961 4 C s Vector 154 Occ=0.000000D+00 E= 3.195897D+00 MO Center= -5.8D-01, 5.2D-01, -9.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.259454 5 O s 39 5.362716 2 O s 43 -3.289092 2 O s 143 -2.155749 5 O dyy 99 -2.101503 4 C py 140 -2.021988 5 O dxx 145 -2.007459 5 O dzz 130 -1.855408 5 O s 184 -1.822032 7 N s 56 -1.713816 2 O dyy Vector 155 Occ=0.000000D+00 E= 3.227195D+00 MO Center= -5.2D-01, -9.2D-02, -3.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.641221 5 O s 39 -6.408325 2 O s 12 -3.161352 1 C py 159 2.669261 6 N s 188 -2.181609 7 N s 114 -2.129621 4 C dyy 69 2.097933 3 N px 72 2.011149 3 N s 53 1.863544 2 O dxx 93 -1.849501 4 C s Vector 156 Occ=0.000000D+00 E= 3.246048D+00 MO Center= -2.5D-01, 4.7D-02, -2.5D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.258774 5 O s 99 -2.639114 4 C py 39 -2.624462 2 O s 69 -2.381816 3 N px 72 -2.334631 3 N s 155 -2.141150 6 N s 184 2.019840 7 N s 68 -1.784731 3 N s 114 1.764294 4 C dyy 14 1.615021 1 C s Vector 157 Occ=0.000000D+00 E= 3.276651D+00 MO Center= -1.7D-01, 1.2D-01, 4.8D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.430185 5 O s 184 5.454489 7 N s 39 -4.943159 2 O s 99 -4.775892 4 C py 155 -4.181228 6 N s 72 -3.441031 3 N s 68 -3.236583 3 N s 69 -3.136446 3 N px 157 2.712126 6 N py 156 2.679352 6 N px Vector 158 Occ=0.000000D+00 E= 3.286661D+00 MO Center= -2.4D-01, 9.7D-02, -2.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.414730 3 N px 22 -1.260472 1 C dyz 215 1.261462 9 H s 126 1.033022 5 O s 107 -1.007955 4 C dxz 28 0.879475 1 C dyz 184 0.763372 7 N s 225 -0.741093 10 H s 156 0.694395 6 N px 113 0.614589 4 C dxz Vector 159 Occ=0.000000D+00 E= 3.334875D+00 MO Center= -1.9D-01, 4.3D-01, -3.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.275839 7 N s 39 -1.985173 2 O s 155 -1.683363 6 N s 11 -1.469920 1 C px 99 -1.431557 4 C py 126 1.362689 5 O s 107 1.327034 4 C dxz 157 1.222744 6 N py 10 -1.141804 1 C s 113 -1.141744 4 C dxz Vector 160 Occ=0.000000D+00 E= 3.399323D+00 MO Center= -2.8D-01, 4.6D-01, -5.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.376856 4 C s 68 -3.764751 3 N s 155 -3.218873 6 N s 99 -3.094582 4 C py 184 2.888930 7 N s 10 -2.294779 1 C s 11 -1.961108 1 C px 159 -1.490528 6 N s 130 1.455855 5 O s 95 1.433532 4 C py Vector 161 Occ=0.000000D+00 E= 3.442239D+00 MO Center= -1.7D-01, 5.0D-01, -3.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.489472 4 C dyz 115 -1.289412 4 C dyz 184 1.261236 7 N s 10 -1.113175 1 C s 126 1.016804 5 O s 28 -0.948815 1 C dyz 22 0.942630 1 C dyz 99 -0.839992 4 C py 26 -0.793087 1 C dxz 11 -0.613922 1 C px Vector 162 Occ=0.000000D+00 E= 3.446228D+00 MO Center= -1.2D-01, -1.1D-01, 2.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.490062 7 N s 10 -4.070417 1 C s 126 3.501863 5 O s 155 -3.107344 6 N s 159 2.044768 6 N s 11 -1.955852 1 C px 39 -1.942150 2 O s 99 -1.795675 4 C py 101 -1.681022 4 C s 12 -1.599945 1 C py Vector 163 Occ=0.000000D+00 E= 3.464504D+00 MO Center= -2.6D-01, 2.5D-01, -3.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.621208 6 N s 97 -3.236146 4 C s 156 -2.498601 6 N px 10 -2.016717 1 C s 112 1.690278 4 C dxy 98 -1.678754 4 C px 225 1.679404 10 H s 39 -1.510073 2 O s 25 1.479267 1 C dxy 99 1.427181 4 C py Vector 164 Occ=0.000000D+00 E= 3.530427D+00 MO Center= -2.2D-01, 4.8D-01, -4.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.908957 3 N s 97 -2.791998 4 C s 112 -2.522199 4 C dxy 69 2.351820 3 N px 94 2.120539 4 C px 98 2.070418 4 C px 99 2.061263 4 C py 70 1.744753 3 N py 27 -1.601530 1 C dyy 72 1.444279 3 N s Vector 165 Occ=0.000000D+00 E= 3.570454D+00 MO Center= 7.3D-03, 1.9D-01, 1.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.920121 3 N s 155 3.746426 6 N s 69 3.256512 3 N px 10 -3.065413 1 C s 215 2.867015 9 H s 68 2.629710 3 N s 126 -2.624809 5 O s 99 2.283063 4 C py 112 -2.167228 4 C dxy 225 -1.973345 10 H s Vector 166 Occ=0.000000D+00 E= 3.617077D+00 MO Center= -1.5D-01, -3.4D-01, 4.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.230387 1 C s 97 -3.274677 4 C s 70 2.921728 3 N py 99 2.101386 4 C py 215 1.943269 9 H s 184 1.741712 7 N s 7 -1.645029 1 C px 69 1.489007 3 N px 12 1.480901 1 C py 29 -1.328397 1 C dzz Vector 167 Occ=0.000000D+00 E= 3.666103D+00 MO Center= 8.4D-02, -1.4D-01, 6.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.251649 2 O s 184 -5.103710 7 N s 159 4.249047 6 N s 126 -3.830789 5 O s 188 -3.641612 7 N s 10 3.448605 1 C s 155 3.463999 6 N s 25 -3.315095 1 C dxy 12 3.249472 1 C py 185 2.368163 7 N px Vector 168 Occ=0.000000D+00 E= 3.675561D+00 MO Center= 7.5D-02, 9.0D-02, 2.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.379388 1 C s 184 -3.354709 7 N s 188 -2.790445 7 N s 159 2.645189 6 N s 126 -2.279994 5 O s 39 2.242733 2 O s 155 2.144635 6 N s 12 1.883799 1 C py 99 1.464751 4 C py 185 1.442785 7 N px Vector 169 Occ=0.000000D+00 E= 3.697723D+00 MO Center= -3.2D-01, 1.5D-02, -3.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.371584 2 O s 10 -2.502983 1 C s 8 2.051740 1 C py 126 1.970274 5 O s 25 -1.782938 1 C dxy 95 -1.605885 4 C py 68 -1.579899 3 N s 215 1.561371 9 H s 97 -1.451613 4 C s 85 -1.297421 3 N dyy Vector 170 Occ=0.000000D+00 E= 3.755861D+00 MO Center= -2.9D-01, -2.7D+00, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.203142 8 H pz 213 -0.706903 8 H pz 26 0.573055 1 C dxz 69 -0.405354 3 N px 184 -0.385850 7 N s 215 -0.346931 9 H s 46 0.322349 2 O pz 17 -0.320531 1 C pz 28 -0.312561 1 C dyz 191 0.307818 7 N pz Vector 171 Occ=0.000000D+00 E= 3.791184D+00 MO Center= -1.5D-01, 3.6D-01, -2.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -2.040540 6 N s 97 1.983988 4 C s 159 -1.440021 6 N s 99 -1.424461 4 C py 156 1.328002 6 N px 126 1.287297 5 O s 184 1.197485 7 N s 25 1.072740 1 C dxy 68 -0.907183 3 N s 39 -0.798643 2 O s Vector 172 Occ=0.000000D+00 E= 3.835397D+00 MO Center= -2.9D-01, 4.0D-02, -1.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.611397 3 N s 99 4.561972 4 C py 97 -4.454273 4 C s 69 4.061719 3 N px 126 -4.014761 5 O s 155 3.975640 6 N s 10 -3.593176 1 C s 72 3.403331 3 N s 156 -2.333822 6 N px 12 -2.279090 1 C py Vector 173 Occ=0.000000D+00 E= 3.926184D+00 MO Center= 3.4D-01, 3.6D-01, 2.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.419605 7 N s 97 2.807518 4 C s 39 -2.790940 2 O s 12 -2.243703 1 C py 10 -2.210859 1 C s 188 2.005240 7 N s 111 -1.814290 4 C dxx 68 1.678133 3 N s 93 -1.632717 4 C s 112 -1.620704 4 C dxy Vector 174 Occ=0.000000D+00 E= 3.963364D+00 MO Center= 9.8D-01, -2.1D-01, 1.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.228498 4 C s 99 -1.652601 4 C py 155 -1.502806 6 N s 126 1.248595 5 O s 156 1.204073 6 N px 183 -1.099493 7 N pz 72 -1.030114 3 N s 157 1.014037 6 N py 68 -0.993028 3 N s 69 -0.959679 3 N px Vector 175 Occ=0.000000D+00 E= 4.033210D+00 MO Center= -3.5D-01, -1.7D+00, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.343909 3 N s 184 -3.133865 7 N s 155 2.847068 6 N s 99 2.138627 4 C py 11 1.996438 1 C px 70 -1.957974 3 N py 12 -1.878707 1 C py 188 -1.795452 7 N s 69 1.629479 3 N px 97 -1.478523 4 C s Vector 176 Occ=0.000000D+00 E= 4.051404D+00 MO Center= -4.0D-01, 1.7D-01, -2.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.811183 3 N s 39 -1.689453 2 O s 25 1.680187 1 C dxy 216 1.486264 9 H s 73 1.402820 3 N px 12 -1.259439 1 C py 69 1.189970 3 N px 71 1.088886 3 N pz 226 -1.023872 10 H s 97 -0.836064 4 C s Vector 177 Occ=0.000000D+00 E= 4.071288D+00 MO Center= -4.3D-01, -1.4D-01, -1.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.310920 1 C dxy 10 1.989758 1 C s 68 -1.891103 3 N s 97 1.736031 4 C s 155 -1.466895 6 N s 99 -1.313476 4 C py 39 -1.300119 2 O s 226 -1.304404 10 H s 72 -1.266860 3 N s 156 1.222696 6 N px Vector 178 Occ=0.000000D+00 E= 4.099904D+00 MO Center= 7.9D-01, 1.5D-01, 1.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -1.545559 3 N s 155 -1.517386 6 N s 12 1.423261 1 C py 156 1.399704 6 N px 98 1.355935 4 C px 39 1.323092 2 O s 99 -1.275800 4 C py 158 1.258384 6 N pz 126 1.161298 5 O s 97 1.070303 4 C s Vector 179 Occ=0.000000D+00 E= 4.125885D+00 MO Center= 2.8D-01, 1.1D-01, 3.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.326863 7 N s 157 2.668827 6 N py 39 -2.128163 2 O s 12 -1.846548 1 C py 98 -1.761237 4 C px 70 -1.394601 3 N py 186 1.368106 7 N py 188 1.263168 7 N s 25 1.228232 1 C dxy 82 -1.196705 3 N dxx Vector 180 Occ=0.000000D+00 E= 4.171685D+00 MO Center= -4.2D-01, -9.1D-01, 6.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.966335 3 N s 99 3.906702 4 C py 155 3.461982 6 N s 184 -3.439354 7 N s 159 3.318105 6 N s 126 -3.207872 5 O s 97 -3.007262 4 C s 188 -2.585020 7 N s 72 2.145750 3 N s 11 1.901202 1 C px Vector 181 Occ=0.000000D+00 E= 4.220243D+00 MO Center= 4.3D-01, 1.6D-01, 7.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.823684 6 N s 68 3.298378 3 N s 184 2.141773 7 N s 93 -2.077104 4 C s 114 -2.014814 4 C dyy 69 1.906981 3 N px 111 -1.912888 4 C dxx 156 -1.901107 6 N px 101 1.876372 4 C s 159 -1.825179 6 N s Vector 182 Occ=0.000000D+00 E= 4.312877D+00 MO Center= -6.7D-02, -4.7D-01, 7.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.880772 3 N s 97 -3.415806 4 C s 69 2.615033 3 N px 70 -2.559974 3 N py 11 2.507443 1 C px 39 2.380967 2 O s 155 2.130264 6 N s 10 -2.053908 1 C s 72 1.982383 3 N s 98 -1.868478 4 C px Vector 183 Occ=0.000000D+00 E= 4.322720D+00 MO Center= -3.4D-01, 2.5D-01, -3.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.808869 4 C s 68 -4.238673 3 N s 114 3.179481 4 C dyy 156 3.144138 6 N px 69 -3.096696 3 N px 155 -2.830985 6 N s 99 -2.803599 4 C py 184 -2.055606 7 N s 11 1.735551 1 C px 39 1.544106 2 O s Vector 184 Occ=0.000000D+00 E= 4.868876D+00 MO Center= 1.1D-01, -5.3D-02, 4.7D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.301841 3 N dyz 184 -0.917510 7 N s 167 0.903638 6 N dyz 86 -0.891927 3 N dyz 196 0.817453 7 N dyz 173 -0.780612 6 N dyz 194 0.720409 7 N dxz 202 -0.685041 7 N dyz 11 0.600185 1 C px 200 -0.568935 7 N dxz Vector 185 Occ=0.000000D+00 E= 4.906735D+00 MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.164818 6 N dxz 184 -1.093625 7 N s 194 1.015338 7 N dxz 167 -1.008828 6 N dyz 171 -0.877508 6 N dxz 155 -0.793828 6 N s 200 -0.754069 7 N dxz 173 0.691227 6 N dyz 69 -0.617666 3 N px 98 0.603527 4 C px Vector 186 Occ=0.000000D+00 E= 4.913764D+00 MO Center= 6.3D-01, -5.7D-01, 1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.565301 7 N s 6 -3.109382 1 C s 24 -2.510647 1 C dxx 27 -2.008816 1 C dyy 185 -1.937233 7 N px 68 -1.858610 3 N s 181 -1.862709 7 N px 7 -1.653269 1 C px 198 1.657368 7 N dxx 10 1.574699 1 C s Vector 187 Occ=0.000000D+00 E= 4.951211D+00 MO Center= 6.3D-01, -6.3D-01, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.572966 7 N dyz 202 -1.213672 7 N dyz 10 -0.958782 1 C s 194 -0.776782 7 N dxz 80 -0.645299 3 N dyz 86 0.643783 3 N dyz 28 0.533746 1 C dyz 200 0.532689 7 N dxz 68 0.478453 3 N s 6 0.473483 1 C s Vector 188 Occ=0.000000D+00 E= 4.974136D+00 MO Center= 1.3D-01, 9.5D-02, 3.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.157985 4 C s 10 2.896969 1 C s 155 2.583352 6 N s 184 -2.327732 7 N s 93 1.501703 4 C s 66 -1.324260 3 N py 95 -1.220516 4 C py 157 -1.174929 6 N py 83 -1.146503 3 N dxy 186 -1.116341 7 N py Vector 189 Occ=0.000000D+00 E= 5.001859D+00 MO Center= 1.7D-01, 3.0D-01, 3.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.581437 1 C s 167 1.163406 6 N dyz 97 -1.148920 4 C s 80 -1.000041 3 N dyz 173 -0.967196 6 N dyz 86 0.822081 3 N dyz 84 0.689283 3 N dxz 225 -0.692647 10 H s 78 -0.678451 3 N dxz 155 0.663040 6 N s Vector 190 Occ=0.000000D+00 E= 5.031795D+00 MO Center= -7.3D-01, -7.5D-02, -8.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.528786 3 N dxz 84 -1.408826 3 N dxz 184 -1.216988 7 N s 68 -1.164347 3 N s 10 1.137707 1 C s 69 -0.941737 3 N px 80 -0.681423 3 N dyz 86 0.598378 3 N dyz 215 -0.563948 9 H s 28 0.537696 1 C dyz Vector 191 Occ=0.000000D+00 E= 5.073034D+00 MO Center= 5.9D-01, 3.2D-02, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.367320 6 N dxz 68 -1.272238 3 N s 171 -1.278471 6 N dxz 10 1.233507 1 C s 200 0.997118 7 N dxz 194 -0.982269 7 N dxz 184 -0.935786 7 N s 155 -0.689725 6 N s 26 0.664136 1 C dxz 97 0.647003 4 C s Vector 192 Occ=0.000000D+00 E= 5.091325D+00 MO Center= 1.4D-01, 3.2D-01, 2.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.111323 3 N s 184 3.690619 7 N s 97 -2.529816 4 C s 188 -2.427907 7 N s 157 2.262120 6 N py 159 2.252529 6 N s 10 -2.167293 1 C s 186 1.859157 7 N py 126 1.521873 5 O s 155 -1.527206 6 N s Vector 193 Occ=0.000000D+00 E= 5.108689D+00 MO Center= -6.9D-01, -1.3D+00, 5.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.265790 2 O pz 155 -1.073761 6 N s 34 -1.026941 2 O pz 42 -0.817225 2 O pz 10 0.798357 1 C s 188 -0.713727 7 N s 84 -0.696817 3 N dxz 78 0.683276 3 N dxz 184 -0.630111 7 N s 25 0.589340 1 C dxy Vector 194 Occ=0.000000D+00 E= 5.122170D+00 MO Center= -1.8D-01, 1.5D-01, -1.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.605732 7 N s 10 2.488847 1 C s 155 -1.712247 6 N s 215 1.683216 9 H s 65 1.192830 3 N px 82 -1.047796 3 N dxx 97 1.003170 4 C s 25 0.959855 1 C dxy 69 0.879205 3 N px 6 -0.856758 1 C s Vector 195 Occ=0.000000D+00 E= 5.154278D+00 MO Center= 6.5D-01, 1.2D-01, 1.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.500733 3 N s 170 2.192968 6 N dxy 157 -1.975439 6 N py 155 -1.901264 6 N s 126 -1.761578 5 O s 101 -1.748773 4 C s 14 1.667804 1 C s 39 1.544048 2 O s 98 1.524603 4 C px 93 1.400640 4 C s Vector 196 Occ=0.000000D+00 E= 5.206035D+00 MO Center= -2.6D-01, 2.0D+00, -2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.436691 5 O pz 121 -1.161099 5 O pz 184 -1.014776 7 N s 68 -0.868189 3 N s 129 -0.853911 5 O pz 133 0.494251 5 O pz 104 -0.468184 4 C pz 12 0.456636 1 C py 171 0.453761 6 N dxz 6 0.451435 1 C s Vector 197 Occ=0.000000D+00 E= 5.227635D+00 MO Center= 1.4D-01, 1.5D-01, 2.8D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.488922 7 N s 68 2.034124 3 N s 126 1.946332 5 O s 12 -1.838448 1 C py 170 -1.829966 6 N dxy 185 -1.733633 7 N px 83 -1.588868 3 N dxy 199 -1.474547 7 N dxy 99 -1.366978 4 C py 6 -1.334191 1 C s Vector 198 Occ=0.000000D+00 E= 5.275914D+00 MO Center= 7.0D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.818438 6 N s 184 -5.745004 7 N s 186 -2.364363 7 N py 39 1.960781 2 O s 12 1.918790 1 C py 159 -1.783749 6 N s 11 1.724728 1 C px 199 1.598967 7 N dxy 193 -1.320460 7 N dxy 97 -1.208079 4 C s Vector 199 Occ=0.000000D+00 E= 5.298352D+00 MO Center= -4.3D-01, -3.8D-02, -4.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.698222 6 N s 188 -3.480740 7 N s 101 -3.305757 4 C s 155 -3.170532 6 N s 68 -3.094070 3 N s 83 -2.920699 3 N dxy 14 2.843435 1 C s 99 -2.158043 4 C py 93 1.997729 4 C s 186 1.650463 7 N py Vector 200 Occ=0.000000D+00 E= 5.327565D+00 MO Center= 5.5D-01, 2.1D-01, 9.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.372473 6 N s 184 -2.220862 7 N s 99 1.844133 4 C py 126 -1.425014 5 O s 156 -1.241759 6 N px 98 -1.017431 4 C px 130 -0.996623 5 O s 159 0.988874 6 N s 112 0.947860 4 C dxy 170 -0.948718 6 N dxy Vector 201 Occ=0.000000D+00 E= 5.392131D+00 MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.082048 7 N s 10 1.922384 1 C s 159 1.548447 6 N s 14 1.313436 1 C s 216 -1.189109 9 H s 6 -1.110124 1 C s 85 1.108905 3 N dyy 123 -1.078207 5 O px 24 -1.070467 1 C dxx 73 -1.065842 3 N px Vector 202 Occ=0.000000D+00 E= 5.591535D+00 MO Center= 7.8D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.567063 7 N s 155 -3.806349 6 N s 159 2.937952 6 N s 25 2.660196 1 C dxy 188 -2.659368 7 N s 180 -1.911568 7 N s 97 -1.749860 4 C s 101 -1.706797 4 C s 225 1.668466 10 H s 203 -1.472558 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.749720D+00 MO Center= 1.9D-03, 3.0D-01, -4.3D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.660380 7 N s 159 -2.636824 6 N s 72 2.417965 3 N s 215 2.425584 9 H s 112 -2.322811 4 C dxy 65 1.758098 3 N px 225 -1.763906 10 H s 152 1.717122 6 N px 68 -1.448012 3 N s 69 1.449956 3 N px Vector 204 Occ=0.000000D+00 E= 5.792014D+00 MO Center= 1.6D-01, -1.4D-03, 4.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.241504 4 C s 114 -1.617668 4 C dyy 99 -1.474203 4 C py 12 1.460910 1 C py 126 1.402188 5 O s 156 1.319648 6 N px 82 1.233282 3 N dxx 215 -1.201835 9 H s 69 -1.167936 3 N px 226 -1.144233 10 H s Vector 205 Occ=0.000000D+00 E= 5.795557D+00 MO Center= -2.3D-01, -7.5D-01, 7.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.199311 7 N s 112 2.166326 4 C dxy 68 -1.805370 3 N s 159 1.600333 6 N s 25 1.493169 1 C dxy 83 -1.487295 3 N dxy 69 -1.448545 3 N px 10 1.398973 1 C s 94 -1.376053 4 C px 170 -1.319520 6 N dxy Vector 206 Occ=0.000000D+00 E= 5.960200D+00 MO Center= -1.5D-01, -5.7D-01, 6.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.587236 6 N s 27 -2.131137 1 C dyy 68 1.746148 3 N s 7 1.601948 1 C px 112 1.442569 4 C dxy 11 1.430706 1 C px 184 -1.430225 7 N s 114 -1.405756 4 C dyy 72 1.332712 3 N s 170 1.315132 6 N dxy Vector 207 Occ=0.000000D+00 E= 5.991460D+00 MO Center= -8.0D-02, 3.3D-01, -1.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.709307 3 N s 215 -3.222454 9 H s 225 2.811289 10 H s 155 -2.463779 6 N s 82 2.125710 3 N dxx 170 -1.706540 6 N dxy 159 1.550438 6 N s 156 -1.499102 6 N px 221 -1.481056 9 H px 72 -1.392571 3 N s Vector 208 Occ=0.000000D+00 E= 6.285430D+00 MO Center= -5.9D-01, -1.4D+00, 8.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.520247 1 C dxy 37 -1.998120 2 O py 8 -1.585351 1 C py 27 1.457197 1 C dyy 54 -1.343516 2 O dxy 7 -1.247874 1 C px 93 1.248057 4 C s 155 -1.229715 6 N s 101 -1.176309 4 C s 33 1.132065 2 O py Vector 209 Occ=0.000000D+00 E= 6.614672D+00 MO Center= -3.0D-01, 1.7D+00, -1.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.512625 4 C dyy 95 2.880229 4 C py 124 2.383969 5 O py 93 2.091881 4 C s 25 -1.763521 1 C dxy 143 -1.704413 5 O dyy 155 -1.661438 6 N s 126 -1.643884 5 O s 112 -1.523927 4 C dxy 128 1.487413 5 O py Vector 210 Occ=0.000000D+00 E= 6.841749D+00 MO Center= -4.3D-01, 1.7D+00, -1.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.682593 5 O dxz 142 -0.875450 5 O dxz 49 0.642360 2 O dxz 113 0.425892 4 C dxz 138 0.397054 5 O dyz 51 -0.390455 2 O dyz 55 -0.379716 2 O dxz 134 -0.257363 5 O dxx 57 0.234641 2 O dyz 139 0.225920 5 O dzz Vector 211 Occ=0.000000D+00 E= 6.863531D+00 MO Center= -8.2D-01, -1.4D+00, 4.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.597311 2 O dxz 55 -0.966665 2 O dxz 136 -0.755289 5 O dxz 51 -0.606272 2 O dyz 142 0.404243 5 O dxz 57 0.379479 2 O dyz 26 0.336712 1 C dxz 52 0.318578 2 O dzz 28 -0.285436 1 C dyz 47 -0.262404 2 O dxx Vector 212 Occ=0.000000D+00 E= 6.910324D+00 MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.416977 4 C dyy 126 -1.002914 5 O s 134 -0.925690 5 O dxx 95 0.884420 4 C py 112 -0.865937 4 C dxy 139 0.868426 5 O dzz 93 0.681146 4 C s 99 0.680037 4 C py 124 0.656352 5 O py 159 0.650951 6 N s Vector 213 Occ=0.000000D+00 E= 6.931956D+00 MO Center= -9.1D-01, -2.1D+00, 9.2D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.796864 2 O dyz 57 -1.216636 2 O dyz 49 0.779193 2 O dxz 28 -0.632704 1 C dyz 55 -0.514736 2 O dxz 26 -0.449038 1 C dxz 42 -0.348360 2 O pz 215 0.305181 9 H s 84 0.237010 3 N dxz 48 -0.213426 2 O dxy Vector 214 Occ=0.000000D+00 E= 7.088090D+00 MO Center= -3.4D-01, 2.4D+00, -2.3D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.918768 5 O dyz 144 -1.425906 5 O dyz 115 -1.034389 4 C dyz 129 0.530982 5 O pz 135 -0.339291 5 O dxy 136 -0.333347 5 O dxz 171 0.268244 6 N dxz 141 0.258680 5 O dxy 142 0.249468 5 O dxz 84 -0.237508 3 N dxz Vector 215 Occ=0.000000D+00 E= 7.181556D+00 MO Center= -9.0D-01, -2.0D+00, 9.1D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.570034 2 O s 40 1.893542 2 O px 27 -1.653579 1 C dyy 205 -1.599557 8 H s 184 1.427331 7 N s 47 -1.057571 2 O dxx 25 1.051731 1 C dxy 6 -1.029568 1 C s 159 -0.967267 6 N s 58 -0.948122 2 O dzz Vector 216 Occ=0.000000D+00 E= 7.293731D+00 MO Center= -6.9D-01, -4.4D-01, -2.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.127628 2 O s 126 3.082874 5 O s 41 1.479588 2 O py 159 -1.449559 6 N s 128 -1.430328 5 O py 24 -1.358942 1 C dxx 114 -1.275430 4 C dyy 111 -1.261232 4 C dxx 6 -1.150972 1 C s 25 -1.136706 1 C dxy Vector 217 Occ=0.000000D+00 E= 7.308415D+00 MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.644579 4 C dxy 135 -1.800168 5 O dxy 141 1.715014 5 O dxy 127 -0.992563 5 O px 184 -0.898034 7 N s 151 0.679987 6 N s 111 -0.642451 4 C dxx 159 0.644897 6 N s 64 -0.587836 3 N s 169 0.571421 6 N dxx Vector 218 Occ=0.000000D+00 E= 7.358759D+00 MO Center= -6.0D-01, 2.1D-01, -7.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.907372 5 O s 39 5.398683 2 O s 99 2.732721 4 C py 114 2.652592 4 C dyy 128 2.521988 5 O py 12 2.501076 1 C py 184 -1.599366 7 N s 93 1.476004 4 C s 24 -1.453562 1 C dxx 111 1.329582 4 C dxx Vector 219 Occ=0.000000D+00 E= 7.442786D+00 MO Center= -8.9D-01, -1.7D+00, 6.8D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.164269 7 N s 126 2.971198 5 O s 159 -2.733417 6 N s 101 2.575221 4 C s 41 -2.496133 2 O py 54 -2.273986 2 O dxy 11 -2.235091 1 C px 14 -2.219617 1 C s 184 2.075876 7 N s 48 1.964058 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.782566D+00 MO Center= -2.8D-01, -7.9D-01, 6.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.206822 1 C s 6 5.583129 1 C s 97 3.468916 4 C s 18 -3.085643 1 C dxx 23 -3.086841 1 C dzz 21 -3.051861 1 C dyy 24 -2.959163 1 C dxx 27 -2.941460 1 C dyy 29 -2.898181 1 C dzz 2 -1.758257 1 C s Vector 221 Occ=0.000000D+00 E= 8.875112D+00 MO Center= -1.2D-01, 1.1D+00, -9.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.073552 4 C s 93 5.465518 4 C s 159 -3.567190 6 N s 114 -3.208516 4 C dyy 188 3.081469 7 N s 108 -3.063673 4 C dyy 110 -3.023042 4 C dzz 105 -2.993658 4 C dxx 116 -2.850212 4 C dzz 111 -2.794590 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273121D+01 MO Center= 1.0D+00, -2.1D-01, 2.0D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.170763 7 N s 155 -5.953164 6 N s 188 -5.029081 7 N s 180 4.908343 7 N s 159 4.480518 6 N s 151 -3.856141 6 N s 14 2.697466 1 C s 197 -2.501006 7 N dzz 192 -2.487744 7 N dxx 195 -2.428193 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281388D+01 MO Center= -9.6D-01, 1.6D-01, -1.4D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.644760 3 N s 64 6.403904 3 N s 81 -3.266403 3 N dzz 79 -3.219746 3 N dyy 76 -3.190381 3 N dxx 82 -3.041208 3 N dxx 85 -2.945656 3 N dyy 87 -2.800563 3 N dzz 72 -2.012082 3 N s 60 -1.878044 3 N s Vector 224 Occ=0.000000D+00 E= 1.288187D+01 MO Center= 1.0D+00, 3.6D-02, 1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.276488 6 N s 151 5.206149 6 N s 180 4.600037 7 N s 184 3.888521 7 N s 166 -2.540414 6 N dyy 168 -2.496662 6 N dzz 163 -2.455842 6 N dxx 172 -2.165618 6 N dyy 195 -2.127993 7 N dyy 169 -2.094730 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.767176D+01 MO Center= -8.6D-01, -1.6D+00, 5.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.173866 2 O s 39 6.150711 2 O s 47 -3.113669 2 O dxx 50 -3.106023 2 O dyy 52 -3.120493 2 O dzz 122 2.817452 5 O s 56 -2.639145 2 O dyy 58 -2.618331 2 O dzz 43 -2.596823 2 O s 53 -2.608232 2 O dxx Vector 226 Occ=0.000000D+00 E= 1.777551D+01 MO Center= -4.1D-01, 1.8D+00, -2.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.967293 5 O s 122 6.937998 5 O s 39 -3.247508 2 O s 137 -3.127008 5 O dyy 134 -3.106006 5 O dxx 139 -3.112818 5 O dzz 99 -3.011807 4 C py 140 -2.774775 5 O dxx 145 -2.760913 5 O dzz 155 -2.706986 6 N s Vector 227 Occ=0.000000D+00 E= 3.579009D+01 MO Center= -1.0D-01, 1.1D+00, -9.7D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.301649 4 C s 93 5.069094 4 C s 89 -4.483438 4 C s 159 -4.046263 6 N s 111 -3.340545 4 C dxx 116 -3.327403 4 C dzz 188 3.332907 7 N s 114 -3.251005 4 C dyy 110 -2.824794 4 C dzz 105 -2.733445 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.587224D+01 MO Center= -2.9D-01, -8.5D-01, 7.5D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.752726 1 C s 6 5.226704 1 C s 2 -4.494957 1 C s 97 3.884249 4 C s 29 -3.308991 1 C dzz 27 -3.203484 1 C dyy 24 -3.129711 1 C dxx 23 -2.835091 1 C dzz 18 -2.719646 1 C dxx 21 -2.704737 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.024530D+01 MO Center= 7.1D-01, -3.5D-01, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.907769 7 N s 180 4.265024 7 N s 188 -3.744334 7 N s 176 -3.545675 7 N s 68 3.264906 3 N s 155 3.131740 6 N s 151 2.594372 6 N s 201 -2.203990 7 N dyy 203 -2.141495 7 N dzz 175 2.110632 7 N s Vector 230 Occ=0.000000D+00 E= 5.117575D+01 MO Center= 7.6D-01, 5.2D-02, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.254029 6 N s 184 -6.929344 7 N s 188 5.266475 7 N s 159 -4.887331 6 N s 68 3.895114 3 N s 147 -3.234361 6 N s 151 3.159181 6 N s 180 -2.747702 7 N s 176 2.663100 7 N s 101 2.621606 4 C s Vector 231 Occ=0.000000D+00 E= 5.132982D+01 MO Center= -4.3D-01, 2.8D-01, -6.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.076041 3 N s 155 -4.364336 6 N s 64 4.141861 3 N s 159 3.912058 6 N s 60 -3.855917 3 N s 82 -2.904920 3 N dxx 72 -2.846895 3 N s 85 -2.727925 3 N dyy 87 -2.539991 3 N dzz 151 -2.539117 6 N s Vector 232 Occ=0.000000D+00 E= 6.706781D+01 MO Center= -5.8D-01, 5.8D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.682415 5 O s 122 3.958700 5 O s 39 3.657333 2 O s 35 3.384888 2 O s 118 -3.353741 5 O s 31 -2.758590 2 O s 117 2.098909 5 O s 43 -1.989315 2 O s 140 -1.973989 5 O dxx 145 -1.970735 5 O dzz Vector 233 Occ=0.000000D+00 E= 6.741511D+01 MO Center= -7.0D-01, -3.1D-01, -3.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.911569 5 O s 39 5.845833 2 O s 35 3.951262 2 O s 31 -3.381336 2 O s 122 -3.079757 5 O s 184 -3.044008 7 N s 118 2.771897 5 O s 99 2.719163 4 C py 155 2.578103 6 N s 30 2.105038 2 O s center of mass -------------- x = -0.20004451 y = 0.11239215 z = 0.01655107 moments of inertia (a.u.) ------------------ 797.222956533248 -71.436637463752 -27.715038129600 -71.436637463752 249.047228935418 64.299552050005 -27.715038129600 64.299552050005 1025.945085738110 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.047215 5.164278 5.164278 -10.375771 1 0 1 0 -1.299084 -2.766887 -2.766887 4.234691 1 0 0 1 0.121285 -0.451381 -0.451381 1.024047 2 2 0 0 -25.444938 -80.553505 -80.553505 135.662072 2 1 1 0 2.245328 -18.188591 -18.188591 38.622511 2 1 0 1 -0.039518 -7.415807 -7.415807 14.792097 2 0 2 0 -33.137916 -221.824851 -221.824851 410.511786 2 0 1 1 0.343431 16.808589 16.808589 -33.273746 2 0 0 2 -30.216205 -17.777452 -17.777452 5.338698 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.566005 -1.840415 0.160107 -0.002080 -0.001937 0.002500 2 O -1.747714 -4.060741 0.189149 -0.000305 0.002442 -0.001290 3 N -1.892860 0.324948 -0.276737 0.000936 0.001526 -0.001691 4 C -0.187125 2.354877 -0.205460 0.000249 0.001844 -0.001985 5 O -0.633990 4.573743 -0.460234 -0.000131 -0.001055 0.001131 6 N 2.041714 1.136953 0.264562 -0.000742 -0.000180 0.000706 7 N 1.811885 -1.468464 0.452612 0.000280 -0.000037 -0.000217 8 H -0.504651 -5.359193 0.514278 0.001595 -0.002152 0.000474 9 H -3.779050 0.501989 -0.396075 -0.000085 -0.000332 0.000749 10 H 3.755162 1.947046 0.263580 0.000282 -0.000117 -0.000377 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 15.57 | ---------------------------------------- | WALL | 0.01 | 15.59 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 19 -392.70900270 -4.3D-06 0.00271 0.00055 0.01325 0.04681 2079.7 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33108 -0.00088 2 Stretch 1 3 1.36361 0.00096 3 Stretch 1 7 1.28300 0.00002 4 Stretch 2 8 0.96666 0.00271 5 Stretch 3 4 1.40359 0.00005 6 Stretch 3 9 1.00450 0.00001 7 Stretch 4 5 1.20531 -0.00113 8 Stretch 4 6 1.36687 0.00021 9 Stretch 6 7 1.38765 0.00033 10 Stretch 6 10 1.00295 0.00020 11 Bend 1 2 8 108.04712 0.00032 12 Bend 1 3 4 107.90349 0.00024 13 Bend 1 3 9 126.91835 -0.00036 14 Bend 1 7 6 103.28135 0.00013 15 Bend 2 1 3 120.11908 0.00066 16 Bend 2 1 7 126.49724 -0.00018 17 Bend 3 1 7 113.36263 -0.00049 18 Bend 3 4 5 128.05166 -0.00002 19 Bend 3 4 6 101.47526 -0.00022 20 Bend 4 3 9 124.70293 0.00010 21 Bend 4 6 7 113.94764 0.00034 22 Bend 4 6 10 125.34235 -0.00011 23 Bend 5 4 6 130.46428 0.00024 24 Bend 7 6 10 120.26133 -0.00023 25 Torsion 1 3 4 5 -178.61713 0.00032 26 Torsion 1 3 4 6 0.38551 0.00006 27 Torsion 1 7 6 4 -1.53318 -0.00009 28 Torsion 1 7 6 10 -174.24942 -0.00005 29 Torsion 2 1 3 4 -179.88378 0.00022 30 Torsion 2 1 3 9 7.78212 0.00041 31 Torsion 2 1 7 6 -179.91498 -0.00024 32 Torsion 3 1 2 8 179.65847 -0.00019 33 Torsion 3 1 7 6 1.76658 0.00011 34 Torsion 3 4 6 7 0.69165 0.00001 35 Torsion 3 4 6 10 172.97652 -0.00004 36 Torsion 4 3 1 7 -1.44654 -0.00012 37 Torsion 5 4 3 9 -6.07087 0.00009 38 Torsion 5 4 6 7 179.65935 -0.00026 39 Torsion 5 4 6 10 -8.05577 -0.00031 40 Torsion 6 4 3 9 172.93177 -0.00017 41 Torsion 7 1 2 8 1.44316 0.00020 42 Torsion 7 1 3 9 -173.78063 0.00007 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 2081.0 Time prior to 1st pass: 2081.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7089670357 -6.95D+02 1.46D-04 3.84D-04 2087.9 d= 0,ls=0.0,diis 2 -392.7090219308 -5.49D-05 1.92D-05 1.00D-05 2094.6 d= 0,ls=0.0,diis 3 -392.7090242112 -2.28D-06 4.58D-06 2.51D-06 2101.3 d= 0,ls=0.0,diis 4 -392.7090244190 -2.08D-07 2.38D-06 7.42D-07 2107.9 Total DFT energy = -392.709024418990 One electron energy = -1134.658216925108 Coulomb energy = 488.995361454497 Exchange-Corr. energy = -49.824438117197 Nuclear repulsion energy = 302.778269168818 Numeric. integr. density = 51.999986484109 Total iterative time = 27.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970467D+01 MO Center= -9.2D-01, -2.1D+00, 9.5D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553998 2 O s 31 0.464393 2 O s 39 0.025259 2 O s Vector 2 Occ=2.000000D+00 E=-1.960255D+01 MO Center= -3.4D-01, 2.4D+00, -2.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553996 5 O s 118 0.464457 5 O s 126 0.029929 5 O s Vector 3 Occ=2.000000D+00 E=-1.482360D+01 MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560328 6 N s 147 0.458883 6 N s 155 0.039542 6 N s Vector 4 Occ=2.000000D+00 E=-1.481957D+01 MO Center= -1.0D+00, 1.7D-01, -1.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560311 3 N s 60 0.458891 3 N s 68 0.038047 3 N s Vector 5 Occ=2.000000D+00 E=-1.479206D+01 MO Center= 9.6D-01, -7.8D-01, 2.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560345 7 N s 176 0.458862 7 N s 184 0.040988 7 N s 188 -0.029097 7 N s Vector 6 Occ=2.000000D+00 E=-1.069530D+01 MO Center= -3.0D-01, -9.7D-01, 7.9D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566484 1 C s 2 0.453219 1 C s 10 0.069655 1 C s 6 0.028119 1 C s Vector 7 Occ=2.000000D+00 E=-1.069092D+01 MO Center= -1.0D-01, 1.2D+00, -1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566500 4 C s 89 0.453287 4 C s 97 0.068679 4 C s 93 0.026729 4 C s Vector 8 Occ=2.000000D+00 E=-1.260501D+00 MO Center= -4.7D-01, -1.4D+00, 9.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.404866 2 O s 39 0.249489 2 O s 6 0.212181 1 C s 64 0.153229 3 N s 180 0.142514 7 N s 31 -0.138165 2 O s 151 0.128420 6 N s 10 0.097809 1 C s 93 0.091534 4 C s 2 -0.088556 1 C s Vector 9 Occ=2.000000D+00 E=-1.209703D+00 MO Center= -1.2D-01, 1.6D-01, -2.8D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.273070 2 O s 151 -0.229388 6 N s 122 -0.226694 5 O s 93 -0.210443 4 C s 39 0.198368 2 O s 126 -0.173474 5 O s 64 -0.164054 3 N s 180 -0.129538 7 N s 97 -0.095299 4 C s 31 -0.093289 2 O s Vector 10 Occ=2.000000D+00 E=-1.147927D+00 MO Center= -2.8D-02, 1.2D+00, -8.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.395325 5 O s 126 0.263397 5 O s 180 -0.198967 7 N s 151 -0.165230 6 N s 118 -0.136157 5 O s 35 0.126532 2 O s 93 0.113679 4 C s 95 0.113814 4 C py 91 0.096604 4 C py 6 -0.089779 1 C s Vector 11 Occ=2.000000D+00 E=-1.047709D+00 MO Center= -3.3D-01, 1.2D-01, -3.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.419057 3 N s 151 -0.235303 6 N s 68 0.184017 3 N s 180 -0.173520 7 N s 60 -0.144048 3 N s 155 -0.123215 6 N s 184 -0.096604 7 N s 59 -0.092800 3 N s 147 0.082868 6 N s 6 0.075038 1 C s Vector 12 Occ=2.000000D+00 E=-9.399449D-01 MO Center= 5.3D-01, 1.9D-03, 1.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.301578 6 N s 180 -0.297744 7 N s 6 -0.216641 1 C s 122 -0.139365 5 O s 155 0.138974 6 N s 93 0.135690 4 C s 184 -0.119907 7 N s 35 0.112676 2 O s 147 -0.101276 6 N s 176 0.100453 7 N s Vector 13 Occ=2.000000D+00 E=-7.755415D-01 MO Center= -2.0D-01, -3.9D-01, 3.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.213269 4 C s 37 -0.178485 2 O py 66 0.153948 3 N py 152 -0.140368 6 N px 6 -0.136531 1 C s 7 0.129893 1 C px 33 -0.120191 2 O py 41 -0.117443 2 O py 225 -0.116674 10 H s 151 -0.114952 6 N s Vector 14 Occ=2.000000D+00 E=-7.557448D-01 MO Center= -3.0D-01, -1.7D-01, 8.2D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.237948 1 C s 180 -0.167659 7 N s 65 0.156106 3 N px 93 0.152110 4 C s 215 -0.144306 9 H s 37 0.142060 2 O py 64 -0.139431 3 N s 152 -0.129134 6 N px 68 -0.113632 3 N s 153 0.114031 6 N py Vector 15 Occ=2.000000D+00 E=-6.628517D-01 MO Center= -2.9D-01, -4.3D-01, 2.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.198116 1 C py 66 -0.157785 3 N py 93 -0.149876 4 C s 182 0.146488 7 N py 153 -0.142066 6 N py 37 -0.129696 2 O py 4 0.128475 1 C py 65 0.128599 3 N px 126 0.122989 5 O s 215 -0.119841 9 H s Vector 16 Occ=2.000000D+00 E=-6.348557D-01 MO Center= -1.2D-01, -6.4D-01, 7.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.213069 2 O py 153 -0.163148 6 N py 66 0.145679 3 N py 33 0.143213 2 O py 41 0.141963 2 O py 205 -0.133536 8 H s 8 -0.124073 1 C py 93 0.113315 4 C s 94 -0.113401 4 C px 149 -0.106964 6 N py Vector 17 Occ=2.000000D+00 E=-6.021260D-01 MO Center= -7.6D-03, 2.5D-01, -7.7D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.191501 6 N px 65 0.174616 3 N px 225 0.141715 10 H s 215 -0.132134 9 H s 94 -0.128720 4 C px 148 0.128800 6 N px 9 -0.124166 1 C pz 96 -0.119354 4 C pz 61 0.116458 3 N px 67 -0.101561 3 N pz Vector 18 Occ=2.000000D+00 E=-5.904635D-01 MO Center= -8.0D-02, 5.4D-02, 1.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.146209 6 N px 94 -0.143999 4 C px 9 0.143034 1 C pz 67 0.139976 3 N pz 65 0.133601 3 N px 38 0.130805 2 O pz 154 0.121950 6 N pz 42 0.112071 2 O pz 71 0.111242 3 N pz 183 0.110145 7 N pz Vector 19 Occ=2.000000D+00 E=-5.336454D-01 MO Center= -4.9D-01, 8.1D-01, -1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.266958 5 O s 124 0.254794 5 O py 36 0.217331 2 O px 122 0.208569 5 O s 120 0.180482 5 O py 95 -0.176907 4 C py 40 0.168926 2 O px 128 0.162326 5 O py 32 0.148181 2 O px 93 -0.147208 4 C s Vector 20 Occ=2.000000D+00 E=-5.119730D-01 MO Center= -4.1D-01, -4.5D-01, 9.2D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.298560 2 O pz 42 0.261490 2 O pz 34 0.199508 2 O pz 96 -0.182219 4 C pz 125 -0.150783 5 O pz 154 -0.133171 6 N pz 129 -0.128483 5 O pz 9 0.116391 1 C pz 92 -0.114921 4 C pz 158 -0.113260 6 N pz Vector 21 Occ=2.000000D+00 E=-5.111368D-01 MO Center= -4.5D-01, -3.3D-01, 1.8D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.274885 2 O px 40 0.215657 2 O px 39 -0.202523 2 O s 32 0.187272 2 O px 124 -0.182647 5 O py 126 -0.149364 5 O s 35 -0.130708 2 O s 120 -0.129917 5 O py 122 -0.130543 5 O s 95 0.128354 4 C py Vector 22 Occ=2.000000D+00 E=-4.297718D-01 MO Center= 2.1D-01, 4.0D-01, 3.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.223061 5 O pz 183 -0.222043 7 N pz 129 0.188936 5 O pz 154 -0.183824 6 N pz 187 -0.182739 7 N pz 38 0.158112 2 O pz 158 -0.155314 6 N pz 121 0.149359 5 O pz 42 0.145159 2 O pz 179 -0.143807 7 N pz Vector 23 Occ=2.000000D+00 E=-4.259811D-01 MO Center= 7.8D-01, -3.0D-01, 1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.254181 7 N px 180 0.252649 7 N s 185 0.215277 7 N px 184 0.212506 7 N s 177 0.178406 7 N px 182 -0.173501 7 N py 186 -0.152705 7 N py 6 -0.140961 1 C s 123 0.133062 5 O px 151 -0.128976 6 N s Vector 24 Occ=2.000000D+00 E=-3.944203D-01 MO Center= -5.2D-01, 9.4D-02, -7.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.324469 3 N pz 71 0.299497 3 N pz 63 0.208586 3 N pz 154 -0.173632 6 N pz 38 -0.172337 2 O pz 42 -0.162056 2 O pz 158 -0.159897 6 N pz 125 -0.131890 5 O pz 34 -0.115286 2 O pz 129 -0.114576 5 O pz Vector 25 Occ=2.000000D+00 E=-3.573188D-01 MO Center= -1.1D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.362210 5 O px 127 0.329349 5 O px 119 0.245854 5 O px 184 -0.146610 7 N s 159 -0.144232 6 N s 112 0.142804 4 C dxy 66 0.128326 3 N py 182 0.108479 7 N py 153 -0.094347 6 N py 152 0.090091 6 N px Vector 26 Occ=2.000000D+00 E=-2.907125D-01 MO Center= 3.1D-01, 2.9D-01, 5.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.245307 6 N pz 154 0.236370 6 N pz 183 -0.228511 7 N pz 187 -0.225009 7 N pz 125 -0.213907 5 O pz 129 -0.198452 5 O pz 9 -0.164128 1 C pz 13 -0.155804 1 C pz 150 0.154387 6 N pz 179 -0.150544 7 N pz Vector 27 Occ=0.000000D+00 E=-1.162708D-02 MO Center= -6.9D-01, -2.3D+00, 2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.835535 4 C s 207 -1.716480 8 H s 188 1.531286 7 N s 16 -1.475209 1 C py 14 -1.421580 1 C s 72 1.233411 3 N s 217 -0.964699 9 H s 103 -0.606906 4 C py 73 -0.446852 3 N px 227 -0.445862 10 H s Vector 28 Occ=0.000000D+00 E= 6.601496D-03 MO Center= 2.7D-01, -3.9D-01, 9.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.593913 8 H s 227 -1.479697 10 H s 217 -1.325680 9 H s 16 1.064865 1 C py 188 0.995118 7 N s 160 0.691860 6 N px 161 0.520453 6 N py 226 -0.515475 10 H s 73 -0.484327 3 N px 130 0.454786 5 O s Vector 29 Occ=0.000000D+00 E= 1.169217D-02 MO Center= 2.0D-01, 4.5D-01, -9.6D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.165468 9 H s 227 -2.158970 10 H s 188 1.941025 7 N s 14 -1.602582 1 C s 101 1.533625 4 C s 160 1.502444 6 N px 73 1.466219 3 N px 159 -1.449125 6 N s 16 -0.954990 1 C py 216 0.722726 9 H s Vector 30 Occ=0.000000D+00 E= 4.140007D-02 MO Center= -2.7D-01, -3.9D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.588015 1 C pz 73 0.976947 3 N px 104 0.971602 4 C pz 160 0.734730 6 N px 75 -0.650489 3 N pz 216 0.563910 9 H s 72 0.555094 3 N s 101 -0.487150 4 C s 10 -0.441078 1 C s 16 0.425939 1 C py Vector 31 Occ=0.000000D+00 E= 5.149148D-02 MO Center= -1.2D-01, -1.6D-02, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.338251 1 C s 101 4.999364 4 C s 72 -3.400012 3 N s 188 -3.122455 7 N s 97 1.891341 4 C s 10 1.821356 1 C s 217 -1.643611 9 H s 227 -1.589564 10 H s 159 -1.493149 6 N s 130 -1.401714 5 O s Vector 32 Occ=0.000000D+00 E= 5.983843D-02 MO Center= -1.1D+00, 8.8D-01, -1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -3.684361 4 C py 101 3.601388 4 C s 16 -2.985408 1 C py 159 -2.672296 6 N s 72 -2.341266 3 N s 15 -2.305723 1 C px 130 2.160053 5 O s 43 -2.081885 2 O s 207 -1.920375 8 H s 10 1.429537 1 C s Vector 33 Occ=0.000000D+00 E= 6.224812D-02 MO Center= 3.9D-01, -3.7D-01, 1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.974009 7 N s 15 -4.333726 1 C px 159 -2.791260 6 N s 72 -2.169273 3 N s 16 2.063665 1 C py 101 1.742990 4 C s 102 1.711398 4 C px 217 -1.617351 9 H s 130 -1.535702 5 O s 207 1.301586 8 H s Vector 34 Occ=0.000000D+00 E= 7.008634D-02 MO Center= 2.0D-01, -4.0D-01, 2.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.107339 4 C s 14 0.800786 1 C s 72 -0.786014 3 N s 13 -0.674118 1 C pz 159 -0.609499 6 N s 191 0.544578 7 N pz 187 0.369049 7 N pz 217 -0.368807 9 H s 97 0.346846 4 C s 9 -0.324140 1 C pz Vector 35 Occ=0.000000D+00 E= 8.361782D-02 MO Center= -3.5D-01, 3.6D-01, -6.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.031598 1 C pz 104 -1.702025 4 C pz 160 -0.881227 6 N px 159 0.792219 6 N s 191 -0.740390 7 N pz 101 -0.691800 4 C s 100 0.470986 4 C pz 226 0.468036 10 H s 73 -0.454566 3 N px 75 -0.410338 3 N pz Vector 36 Occ=0.000000D+00 E= 9.116883D-02 MO Center= -2.7D-01, 9.3D-01, -1.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.879501 4 C pz 17 -0.991388 1 C pz 162 -0.782411 6 N pz 159 0.731660 6 N s 14 0.703484 1 C s 133 -0.665451 5 O pz 188 -0.622669 7 N s 100 0.549935 4 C pz 103 0.543051 4 C py 191 0.542745 7 N pz Vector 37 Occ=0.000000D+00 E= 9.646870D-02 MO Center= 9.8D-03, -7.9D-01, 9.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.123259 7 N s 72 6.724015 3 N s 14 5.166612 1 C s 159 4.505600 6 N s 16 -4.463280 1 C py 101 -3.746064 4 C s 207 -3.712394 8 H s 103 3.447022 4 C py 43 -3.060115 2 O s 102 2.949670 4 C px Vector 38 Occ=0.000000D+00 E= 1.089469D-01 MO Center= -1.6D-01, 9.4D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.502685 6 N s 14 8.395326 1 C s 101 -7.720164 4 C s 102 -6.464866 4 C px 72 -3.458275 3 N s 227 3.093043 10 H s 103 3.049463 4 C py 217 -3.063769 9 H s 188 -2.671466 7 N s 15 -2.388455 1 C px Vector 39 Occ=0.000000D+00 E= 1.177537D-01 MO Center= 8.4D-02, -9.8D-01, 1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.162725 4 C s 14 -17.370381 1 C s 188 11.908029 7 N s 16 -10.587902 1 C py 159 -8.548989 6 N s 103 -7.785842 4 C py 207 -3.204188 8 H s 74 -2.788371 3 N py 190 2.716056 7 N py 161 2.611335 6 N py Vector 40 Occ=0.000000D+00 E= 1.364610D-01 MO Center= 1.4D-01, 1.6D-01, 5.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.947571 1 C s 75 -1.363212 3 N pz 97 1.189217 4 C s 16 1.061652 1 C py 72 -1.013540 3 N s 162 0.972692 6 N pz 10 0.935152 1 C s 101 -0.696874 4 C s 217 -0.652170 9 H s 73 -0.570821 3 N px Vector 41 Occ=0.000000D+00 E= 1.390221D-01 MO Center= -2.5D+00, 1.8D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.873804 6 N s 14 9.383493 1 C s 101 -7.498450 4 C s 16 7.434482 1 C py 188 -6.272375 7 N s 73 -6.014906 3 N px 217 -4.897390 9 H s 72 -4.712797 3 N s 103 3.470860 4 C py 10 2.913653 1 C s Vector 42 Occ=0.000000D+00 E= 1.443018D-01 MO Center= 1.0D+00, 4.4D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.760348 7 N s 159 -7.060433 6 N s 14 6.723075 1 C s 161 5.307105 6 N py 101 -4.021590 4 C s 190 3.979345 7 N py 160 3.433510 6 N px 72 2.573219 3 N s 227 -2.384504 10 H s 74 1.851912 3 N py Vector 43 Occ=0.000000D+00 E= 1.534084D-01 MO Center= 1.7D+00, 5.4D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.748899 7 N s 159 -6.378315 6 N s 160 -4.432855 6 N px 190 3.972302 7 N py 227 3.474432 10 H s 73 -3.385435 3 N px 101 -3.265772 4 C s 161 2.401149 6 N py 97 -1.870183 4 C s 216 -1.803639 9 H s Vector 44 Occ=0.000000D+00 E= 1.727671D-01 MO Center= -3.8D-01, -1.2D+00, 5.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.915110 4 C s 16 -12.246167 1 C py 14 -9.658429 1 C s 159 -6.652243 6 N s 10 5.277944 1 C s 103 -5.160420 4 C py 188 4.693349 7 N s 207 -4.037858 8 H s 190 3.684249 7 N py 160 -2.547005 6 N px Vector 45 Occ=0.000000D+00 E= 1.855318D-01 MO Center= 3.7D-01, -5.3D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -3.485922 4 C s 97 3.329530 4 C s 15 2.640345 1 C px 188 2.532053 7 N s 189 -2.379724 7 N px 103 2.270865 4 C py 160 2.095310 6 N px 72 2.042222 3 N s 190 2.036349 7 N py 43 1.964832 2 O s Vector 46 Occ=0.000000D+00 E= 2.000279D-01 MO Center= -1.9D-01, 4.2D-01, 9.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.522057 4 C s 72 -5.052472 3 N s 159 -3.628608 6 N s 16 -3.558777 1 C py 97 3.102885 4 C s 14 -2.476936 1 C s 103 -2.383939 4 C py 75 -1.992622 3 N pz 104 1.783432 4 C pz 162 -1.617808 6 N pz Vector 47 Occ=0.000000D+00 E= 2.007427D-01 MO Center= 1.2D-01, -5.3D-02, -8.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.627608 4 C s 159 -6.725558 6 N s 16 -6.104080 1 C py 14 -5.658110 1 C s 72 -5.618388 3 N s 103 -4.341763 4 C py 97 4.088802 4 C s 188 2.108191 7 N s 74 -1.652857 3 N py 162 1.594232 6 N pz Vector 48 Occ=0.000000D+00 E= 2.077813D-01 MO Center= 6.5D-01, -8.1D-01, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.784903 7 N pz 162 -2.141011 6 N pz 101 1.768220 4 C s 14 -1.576554 1 C s 16 -1.380461 1 C py 17 -1.001267 1 C pz 75 0.864748 3 N pz 46 -0.690106 2 O pz 189 -0.624336 7 N px 159 0.583694 6 N s Vector 49 Occ=0.000000D+00 E= 2.180461D-01 MO Center= 1.4D-01, -1.0D+00, 8.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.683219 1 C s 72 -8.833036 3 N s 16 5.851443 1 C py 188 -4.145022 7 N s 10 4.054814 1 C s 97 3.804668 4 C s 101 -3.165032 4 C s 206 2.959902 8 H s 159 -2.821217 6 N s 43 -1.900630 2 O s Vector 50 Occ=0.000000D+00 E= 2.296732D-01 MO Center= -5.0D-01, 1.0D-01, -3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.253959 1 C s 16 5.355609 1 C py 74 5.368505 3 N py 15 -3.817039 1 C px 102 3.527160 4 C px 101 -3.186548 4 C s 190 -3.018362 7 N py 160 2.815760 6 N px 159 -2.452614 6 N s 161 -2.300048 6 N py Vector 51 Occ=0.000000D+00 E= 2.424053D-01 MO Center= -1.8D-01, -4.6D-01, -5.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.909864 6 N s 101 -10.981549 4 C s 14 8.249747 1 C s 72 -7.919185 3 N s 16 6.914047 1 C py 190 -6.052830 7 N py 188 -4.593191 7 N s 74 4.110402 3 N py 15 -3.739537 1 C px 43 -3.479635 2 O s Vector 52 Occ=0.000000D+00 E= 2.483408D-01 MO Center= -1.8D-01, -9.2D-01, 2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.957246 1 C s 101 -8.498756 4 C s 16 8.428233 1 C py 72 -5.992119 3 N s 161 5.919811 6 N py 10 5.863639 1 C s 188 5.492565 7 N s 159 -3.136061 6 N s 73 -3.011245 3 N px 97 2.653882 4 C s Vector 53 Occ=0.000000D+00 E= 2.504035D-01 MO Center= -5.6D-01, -1.2D+00, -3.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.673340 6 N s 188 -3.367876 7 N s 17 2.591754 1 C pz 161 -2.239210 6 N py 46 -1.952187 2 O pz 190 -1.870473 7 N py 101 -1.713104 4 C s 191 -1.540744 7 N pz 15 -1.399420 1 C px 75 -1.327625 3 N pz Vector 54 Occ=0.000000D+00 E= 2.704939D-01 MO Center= -5.3D-02, 2.4D-01, -7.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.956542 1 C s 159 6.391764 6 N s 188 -6.133145 7 N s 73 -4.626474 3 N px 216 -4.162094 9 H s 10 3.716404 1 C s 226 -3.722616 10 H s 74 3.666764 3 N py 101 -2.830389 4 C s 97 2.359215 4 C s Vector 55 Occ=0.000000D+00 E= 2.823966D-01 MO Center= -3.0D-02, 2.5D-01, -7.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -10.856051 7 N s 14 10.318201 1 C s 101 -8.962047 4 C s 226 4.523089 10 H s 74 4.185350 3 N py 160 -4.132771 6 N px 73 4.070038 3 N px 43 -3.992206 2 O s 216 3.800507 9 H s 161 -3.579967 6 N py Vector 56 Occ=0.000000D+00 E= 2.931141D-01 MO Center= -1.9D-02, -1.4D-02, 1.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.886899 7 N s 72 -11.909066 3 N s 161 8.882305 6 N py 159 -8.547872 6 N s 216 6.406050 9 H s 73 5.760530 3 N px 101 -4.982147 4 C s 190 4.912597 7 N py 102 -4.688015 4 C px 14 4.290627 1 C s Vector 57 Occ=0.000000D+00 E= 3.038839D-01 MO Center= -5.8D-01, -4.3D-01, 3.2D-04, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.280677 6 N s 188 -6.205646 7 N s 72 5.323529 3 N s 101 -4.313150 4 C s 160 -3.720500 6 N px 16 -2.753140 1 C py 45 -2.611017 2 O py 206 -2.331773 8 H s 189 2.271610 7 N px 130 -2.235329 5 O s Vector 58 Occ=0.000000D+00 E= 3.177363D-01 MO Center= 1.7D-01, 4.4D-01, -8.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.757932 7 N s 159 -15.180667 6 N s 190 8.572538 7 N py 101 -7.039665 4 C s 14 5.700390 1 C s 206 4.074575 8 H s 103 3.849195 4 C py 161 3.684086 6 N py 160 -3.358034 6 N px 97 -3.336429 4 C s Vector 59 Occ=0.000000D+00 E= 3.206118D-01 MO Center= -3.4D-01, 1.7D+00, -6.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.755727 7 N s 159 -4.917815 6 N s 104 -3.114769 4 C pz 133 2.514723 5 O pz 190 2.271471 7 N py 17 2.235972 1 C pz 46 -1.330202 2 O pz 191 -1.313201 7 N pz 162 1.157571 6 N pz 160 -1.086226 6 N px Vector 60 Occ=0.000000D+00 E= 3.313706D-01 MO Center= -1.2D-01, 3.3D-01, -3.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -13.281042 4 C s 14 13.139022 1 C s 72 9.916943 3 N s 188 -9.315151 7 N s 73 8.480253 3 N px 103 5.844691 4 C py 160 5.581406 6 N px 97 -4.418945 4 C s 216 4.174115 9 H s 226 -4.191945 10 H s Vector 61 Occ=0.000000D+00 E= 3.386213D-01 MO Center= -9.2D-02, 1.5D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 25.381489 6 N s 188 -21.361855 7 N s 14 8.051152 1 C s 101 -7.961002 4 C s 190 -7.466635 7 N py 161 -6.691748 6 N py 103 4.375437 4 C py 160 4.293286 6 N px 102 -4.241994 4 C px 226 -3.883266 10 H s Vector 62 Occ=0.000000D+00 E= 3.452206D-01 MO Center= 2.1D-01, 1.4D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 31.869049 6 N s 188 -26.446533 7 N s 14 18.675931 1 C s 101 -18.580224 4 C s 103 9.275111 4 C py 16 8.357309 1 C py 161 -7.462219 6 N py 190 -7.428331 7 N py 160 -7.035188 6 N px 97 -5.445596 4 C s Vector 63 Occ=0.000000D+00 E= 3.637949D-01 MO Center= 8.7D-02, 3.9D-01, -7.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 27.796345 6 N s 188 -22.501917 7 N s 101 -20.032575 4 C s 14 17.729424 1 C s 16 15.033906 1 C py 72 -11.203993 3 N s 190 -10.399554 7 N py 161 -8.552588 6 N py 103 7.592006 4 C py 130 6.859108 5 O s Vector 64 Occ=0.000000D+00 E= 3.759557D-01 MO Center= -3.4D-01, -1.1D+00, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -13.277193 7 N s 43 12.463386 2 O s 101 -8.337434 4 C s 159 7.106855 6 N s 97 -5.724664 4 C s 16 5.366352 1 C py 160 -5.294689 6 N px 74 3.997535 3 N py 161 -3.243384 6 N py 189 3.196671 7 N px Vector 65 Occ=0.000000D+00 E= 3.848764D-01 MO Center= -1.1D-01, -4.9D-01, 8.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.101071 4 C s 16 -10.409291 1 C py 159 -9.771112 6 N s 188 9.437230 7 N s 14 -7.906450 1 C s 190 6.579806 7 N py 43 -6.105283 2 O s 160 -6.045831 6 N px 103 -5.923639 4 C py 10 5.238243 1 C s Vector 66 Occ=0.000000D+00 E= 4.032839D-01 MO Center= -6.2D-01, 1.2D+00, -1.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.013131 5 O s 188 -9.885622 7 N s 74 -6.488491 3 N py 161 -5.101817 6 N py 159 4.698932 6 N s 97 -4.370531 4 C s 132 -4.241404 5 O py 190 -3.041980 7 N py 45 -2.983802 2 O py 101 -2.988957 4 C s Vector 67 Occ=0.000000D+00 E= 4.746084D-01 MO Center= -5.1D-01, -5.4D-02, -6.6D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.374475 6 N s 101 -7.356321 4 C s 216 -6.079826 9 H s 16 4.947368 1 C py 73 -4.610229 3 N px 188 -4.220226 7 N s 130 3.964494 5 O s 14 3.775152 1 C s 12 3.305971 1 C py 226 -3.205303 10 H s Vector 68 Occ=0.000000D+00 E= 5.041056D-01 MO Center= 4.0D-02, 4.4D-01, -3.6D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.283038 6 N s 188 -12.951794 7 N s 97 -11.853923 4 C s 101 -10.281502 4 C s 14 7.849440 1 C s 10 7.260617 1 C s 190 -5.455634 7 N py 130 4.682676 5 O s 161 -3.934920 6 N py 226 -3.899791 10 H s Vector 69 Occ=0.000000D+00 E= 5.212603D-01 MO Center= -2.1D-01, -6.1D-01, 7.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.512724 6 N s 10 5.380745 1 C s 97 -4.766167 4 C s 188 -4.028623 7 N s 206 -3.406097 8 H s 16 -3.018606 1 C py 130 2.486474 5 O s 101 2.451407 4 C s 190 -2.281985 7 N py 14 -2.188483 1 C s Vector 70 Occ=0.000000D+00 E= 5.468058D-01 MO Center= -1.6D-01, -2.8D-01, 1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.646103 1 C s 188 -5.632284 7 N s 159 3.114488 6 N s 72 2.856702 3 N s 43 -2.560198 2 O s 160 2.024953 6 N px 14 1.712628 1 C s 6 -1.663666 1 C s 190 -1.601078 7 N py 13 1.545852 1 C pz Vector 71 Occ=0.000000D+00 E= 5.588684D-01 MO Center= -1.6D-02, -5.4D-01, -6.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 19.150814 1 C s 97 13.588980 4 C s 72 -6.461899 3 N s 101 6.083493 4 C s 14 5.982289 1 C s 6 -4.965276 1 C s 73 -4.761127 3 N px 184 -4.284669 7 N s 43 -4.032951 2 O s 188 -3.860271 7 N s Vector 72 Occ=0.000000D+00 E= 5.797935D-01 MO Center= -3.0D-01, -1.3D+00, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -12.070148 3 N s 10 11.399277 1 C s 14 9.269624 1 C s 68 -5.822205 3 N s 16 5.650604 1 C py 206 5.566433 8 H s 74 4.764248 3 N py 12 4.418000 1 C py 216 3.656139 9 H s 97 3.617838 4 C s Vector 73 Occ=0.000000D+00 E= 6.004671D-01 MO Center= -2.5D-01, 9.2D-02, -2.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.206026 7 N s 10 -3.518927 1 C s 159 -3.309628 6 N s 97 2.815118 4 C s 14 -2.643041 1 C s 72 2.163262 3 N s 101 1.814555 4 C s 190 1.733763 7 N py 100 -1.677708 4 C pz 68 1.620631 3 N s Vector 74 Occ=0.000000D+00 E= 6.077389D-01 MO Center= 5.3D-01, -5.7D-02, 1.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.847761 3 N s 188 8.569079 7 N s 68 6.805531 3 N s 14 -6.582886 1 C s 16 -5.473186 1 C py 99 5.452508 4 C py 130 -4.947897 5 O s 190 4.855231 7 N py 226 -4.481942 10 H s 159 -4.447811 6 N s Vector 75 Occ=0.000000D+00 E= 6.268791D-01 MO Center= -1.2D-01, -5.6D-01, 2.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.007013 4 C s 188 5.046643 7 N s 159 -4.881232 6 N s 10 -4.610601 1 C s 160 3.103076 6 N px 43 2.070088 2 O s 226 -1.882598 10 H s 101 1.858736 4 C s 93 -1.793074 4 C s 155 -1.727974 6 N s Vector 76 Occ=0.000000D+00 E= 6.323355D-01 MO Center= -7.8D-02, -3.8D-01, 3.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.307879 4 C s 159 -8.843840 6 N s 188 7.858663 7 N s 10 -7.334853 1 C s 99 -5.719987 4 C py 43 5.401237 2 O s 155 -4.694902 6 N s 68 -4.550815 3 N s 160 4.422130 6 N px 72 -4.357897 3 N s Vector 77 Occ=0.000000D+00 E= 6.565492D-01 MO Center= -2.6D-01, 7.2D-01, -9.0D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.910426 6 N s 216 7.275717 9 H s 72 -5.805871 3 N s 73 5.807559 3 N px 226 -5.443930 10 H s 102 -5.202310 4 C px 101 -4.786648 4 C s 97 -4.537844 4 C s 10 -4.147185 1 C s 161 4.093066 6 N py Vector 78 Occ=0.000000D+00 E= 6.636998D-01 MO Center= 5.7D-02, -2.3D-01, 1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.178021 4 C s 11 -6.140885 1 C px 72 -5.927564 3 N s 184 4.980364 7 N s 188 3.140901 7 N s 43 -2.948198 2 O s 93 -2.927031 4 C s 39 -2.653046 2 O s 189 -2.586768 7 N px 74 2.293385 3 N py Vector 79 Occ=0.000000D+00 E= 6.938342D-01 MO Center= -1.4D-01, -4.0D-01, 2.5D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.306256 3 N s 159 -2.901837 6 N s 98 2.050695 4 C px 102 1.824583 4 C px 161 -1.401559 6 N py 226 1.340418 10 H s 100 -1.161303 4 C pz 216 -1.044322 9 H s 74 1.035286 3 N py 162 0.947319 6 N pz Vector 80 Occ=0.000000D+00 E= 7.217852D-01 MO Center= -5.4D-01, 5.6D-01, -9.8D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.588835 3 N s 155 -5.008365 6 N s 101 -4.320087 4 C s 12 -3.903974 1 C py 73 3.913575 3 N px 98 3.666665 4 C px 69 3.557485 3 N px 184 -3.207518 7 N s 10 -3.172667 1 C s 97 -3.077111 4 C s Vector 81 Occ=0.000000D+00 E= 7.246101D-01 MO Center= 9.0D-02, 2.8D-01, -7.9D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.347315 4 C s 12 2.629959 1 C py 14 -2.505786 1 C s 155 2.232733 6 N s 73 -2.125541 3 N px 159 2.080777 6 N s 72 -2.046015 3 N s 216 -1.927828 9 H s 43 1.837725 2 O s 190 -1.752157 7 N py Vector 82 Occ=0.000000D+00 E= 7.327082D-01 MO Center= -2.7D-02, -1.8D-01, 2.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.547621 1 C s 101 -11.004951 4 C s 99 -7.767413 4 C py 130 6.234828 5 O s 16 4.756814 1 C py 184 4.452731 7 N s 72 -4.291778 3 N s 126 3.474098 5 O s 97 -3.354851 4 C s 103 2.920424 4 C py Vector 83 Occ=0.000000D+00 E= 7.350875D-01 MO Center= -2.1D-01, 1.0D+00, -2.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.295809 4 C s 98 -5.298942 4 C px 130 -5.220956 5 O s 101 5.063976 4 C s 10 5.002972 1 C s 72 -4.024660 3 N s 160 -4.033601 6 N px 226 3.234015 10 H s 43 -2.987604 2 O s 155 2.909980 6 N s Vector 84 Occ=0.000000D+00 E= 7.715991D-01 MO Center= 1.8D-01, 5.0D-01, 1.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.012957 6 N s 155 -4.490976 6 N s 101 -3.896276 4 C s 160 -2.798240 6 N px 188 2.466720 7 N s 68 -2.413127 3 N s 11 -2.066268 1 C px 72 -1.718173 3 N s 151 1.656238 6 N s 73 -1.558551 3 N px Vector 85 Occ=0.000000D+00 E= 7.750947D-01 MO Center= 4.2D-01, 2.0D-01, -9.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.165060 6 N s 155 -5.768850 6 N s 101 -4.508048 4 C s 68 -3.470092 3 N s 72 -3.415490 3 N s 73 -2.924403 3 N px 160 -2.836462 6 N px 11 -2.704674 1 C px 151 2.003019 6 N s 98 -1.973504 4 C px Vector 86 Occ=0.000000D+00 E= 8.206155D-01 MO Center= 6.0D-01, 7.2D-02, 7.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.563597 4 C s 188 9.474813 7 N s 159 -8.203567 6 N s 10 6.353217 1 C s 68 -6.067667 3 N s 43 -5.621674 2 O s 161 4.718249 6 N py 160 4.460439 6 N px 226 -4.392554 10 H s 156 3.496147 6 N px Vector 87 Occ=0.000000D+00 E= 8.294883D-01 MO Center= -1.4D-01, 6.6D-02, 3.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.607409 3 N s 72 -7.405628 3 N s 160 -4.977599 6 N px 97 -4.887205 4 C s 159 4.606375 6 N s 184 -4.595969 7 N s 155 -3.922613 6 N s 226 3.699078 10 H s 73 -3.613466 3 N px 101 -3.323712 4 C s Vector 88 Occ=0.000000D+00 E= 8.362544D-01 MO Center= 5.4D-02, 3.8D-02, -3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.752678 3 N s 184 6.585853 7 N s 68 -6.519020 3 N s 10 -5.277456 1 C s 73 4.957914 3 N px 188 -4.892260 7 N s 155 4.451754 6 N s 216 3.106237 9 H s 160 3.037170 6 N px 97 -3.016793 4 C s Vector 89 Occ=0.000000D+00 E= 8.435153D-01 MO Center= 7.7D-01, -5.2D-01, 1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.472393 7 N s 159 17.596664 6 N s 10 10.222162 1 C s 14 8.909501 1 C s 101 -7.497263 4 C s 68 -4.042379 3 N s 160 -4.028676 6 N px 99 3.657940 4 C py 155 -3.443726 6 N s 130 -3.353017 5 O s Vector 90 Occ=0.000000D+00 E= 8.576369D-01 MO Center= 6.6D-01, -1.3D-01, 1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.586023 6 N s 188 -6.908468 7 N s 101 -3.499135 4 C s 155 -3.115430 6 N s 14 2.837066 1 C s 97 -2.808807 4 C s 160 -2.706525 6 N px 161 -2.127092 6 N py 72 -1.662168 3 N s 43 1.551633 2 O s Vector 91 Occ=0.000000D+00 E= 8.609785D-01 MO Center= -5.4D-01, -6.3D-01, 9.9D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.214749 7 N s 159 -10.824456 6 N s 101 9.646413 4 C s 68 -9.469493 3 N s 14 -8.648723 1 C s 184 -6.930452 7 N s 10 6.177862 1 C s 16 -4.747414 1 C py 12 4.492595 1 C py 190 4.100843 7 N py Vector 92 Occ=0.000000D+00 E= 8.689699D-01 MO Center= -2.8D-01, -9.4D-01, 3.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.669530 3 N s 26 1.073255 1 C dxz 184 1.073247 7 N s 69 0.945726 3 N px 72 -0.940807 3 N s 10 -0.927015 1 C s 97 -0.832297 4 C s 160 -0.795116 6 N px 73 -0.759074 3 N px 213 -0.722188 8 H pz Vector 93 Occ=0.000000D+00 E= 9.219350D-01 MO Center= 1.6D-01, -4.9D-01, 1.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.752221 6 N s 159 -10.236565 6 N s 101 8.869659 4 C s 16 -7.492485 1 C py 43 -7.478441 2 O s 14 -7.174951 1 C s 188 5.911965 7 N s 97 -5.818120 4 C s 184 -4.988934 7 N s 72 4.862489 3 N s Vector 94 Occ=0.000000D+00 E= 9.468560D-01 MO Center= -1.5D-01, -1.3D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.076062 7 N s 10 -8.675479 1 C s 155 -6.241916 6 N s 11 -6.062727 1 C px 68 5.932533 3 N s 12 -4.542576 1 C py 43 -4.022078 2 O s 185 -3.909428 7 N px 98 3.573202 4 C px 188 -3.564034 7 N s Vector 95 Occ=0.000000D+00 E= 9.583616D-01 MO Center= 4.8D-02, -1.7D-01, 1.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.123594 7 N s 188 -4.485211 7 N s 155 -4.161976 6 N s 43 -3.819764 2 O s 11 -3.482049 1 C px 12 -3.115797 1 C py 130 2.944953 5 O s 159 2.873855 6 N s 97 -2.517059 4 C s 10 -2.501853 1 C s Vector 96 Occ=0.000000D+00 E= 9.707401D-01 MO Center= 6.8D-01, -1.7D-01, 1.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.793635 6 N s 188 -17.756327 7 N s 155 -10.358914 6 N s 10 7.616128 1 C s 14 7.396957 1 C s 99 -7.417519 4 C py 101 -6.959800 4 C s 190 -6.737954 7 N py 130 6.286532 5 O s 68 -5.861188 3 N s Vector 97 Occ=0.000000D+00 E= 1.009369D+00 MO Center= -3.2D-01, -7.1D-01, 8.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.529347 7 N s 10 6.943614 1 C s 69 -5.489583 3 N px 97 5.089416 4 C s 68 -4.023684 3 N s 99 -3.921977 4 C py 39 -3.409058 2 O s 11 3.335753 1 C px 155 -3.094535 6 N s 159 -2.983990 6 N s Vector 98 Occ=0.000000D+00 E= 1.030434D+00 MO Center= -5.2D-02, 1.6D-01, 3.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.601892 3 N s 28 -1.294116 1 C dyz 97 -1.290810 4 C s 71 1.224346 3 N pz 156 -1.194952 6 N px 158 0.980517 6 N pz 99 0.877323 4 C py 115 -0.826074 4 C dyz 159 0.810665 6 N s 39 0.779507 2 O s Vector 99 Occ=0.000000D+00 E= 1.063580D+00 MO Center= 2.2D-02, 1.6D-01, 2.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.557794 2 O s 101 -5.294647 4 C s 126 -4.623022 5 O s 97 -4.527829 4 C s 99 4.524129 4 C py 39 -4.266149 2 O s 16 3.458173 1 C py 93 3.149738 4 C s 155 3.077653 6 N s 14 3.055533 1 C s Vector 100 Occ=0.000000D+00 E= 1.071965D+00 MO Center= -1.1D-01, 4.7D-01, 2.3D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.784630 5 O s 43 5.489981 2 O s 99 -5.377970 4 C py 188 -3.563660 7 N s 126 3.055018 5 O s 128 -2.952687 5 O py 160 2.650920 6 N px 12 2.478978 1 C py 226 -2.329537 10 H s 69 -2.297937 3 N px Vector 101 Occ=0.000000D+00 E= 1.090278D+00 MO Center= -3.9D-01, 4.2D-02, -7.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.738393 7 N s 188 4.405580 7 N s 97 4.379342 4 C s 159 -4.248308 6 N s 68 -4.085920 3 N s 99 -3.686795 4 C py 156 3.499157 6 N px 11 -3.454165 1 C px 101 3.400233 4 C s 155 -2.640817 6 N s Vector 102 Occ=0.000000D+00 E= 1.101340D+00 MO Center= -7.3D-01, -7.9D-01, -8.9D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.457517 7 N s 101 7.195500 4 C s 159 -6.500537 6 N s 184 5.768487 7 N s 43 -5.516141 2 O s 14 -5.367021 1 C s 16 -5.123916 1 C py 11 -4.305993 1 C px 68 -3.343811 3 N s 156 3.173543 6 N px Vector 103 Occ=0.000000D+00 E= 1.113904D+00 MO Center= -4.6D-01, -3.0D-01, -4.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.190633 7 N s 10 -7.140874 1 C s 101 -4.890228 4 C s 69 4.594511 3 N px 97 4.362915 4 C s 14 4.069377 1 C s 16 3.428517 1 C py 185 -2.816742 7 N px 103 2.614179 4 C py 188 -2.562401 7 N s Vector 104 Occ=0.000000D+00 E= 1.152293D+00 MO Center= -7.5D-01, -1.3D+00, 9.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.875198 2 O pz 71 1.378683 3 N pz 17 1.236537 1 C pz 46 -1.185504 2 O pz 115 0.984401 4 C dyz 188 0.848089 7 N s 100 -0.839562 4 C pz 39 0.785848 2 O s 26 0.733250 1 C dxz 10 -0.649590 1 C s Vector 105 Occ=0.000000D+00 E= 1.181507D+00 MO Center= -4.7D-01, 7.3D-01, -7.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.275069 2 O s 184 -6.633605 7 N s 11 4.645758 1 C px 126 4.122211 5 O s 130 -3.710398 5 O s 12 3.402822 1 C py 155 2.219693 6 N s 14 2.204115 1 C s 72 2.048915 3 N s 226 -2.040307 10 H s Vector 106 Occ=0.000000D+00 E= 1.199335D+00 MO Center= -3.5D-01, -9.5D-02, -6.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.089870 4 C s 68 -12.496299 3 N s 155 -8.461884 6 N s 184 7.415580 7 N s 11 -6.327697 1 C px 72 -5.385205 3 N s 99 -5.230593 4 C py 69 -4.763236 3 N px 156 4.320858 6 N px 12 3.297567 1 C py Vector 107 Occ=0.000000D+00 E= 1.216268D+00 MO Center= -4.0D-02, 7.9D-01, 1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.567391 1 C s 184 -4.398363 7 N s 157 -2.667916 6 N py 99 2.080199 4 C py 6 -1.929220 1 C s 188 -1.935689 7 N s 155 1.876681 6 N s 29 -1.685497 1 C dzz 97 -1.581038 4 C s 74 1.506207 3 N py Vector 108 Occ=0.000000D+00 E= 1.224726D+00 MO Center= -2.0D-01, 1.3D+00, -2.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.016918 1 C s 68 -4.000348 3 N s 97 3.496919 4 C s 12 1.921877 1 C py 14 1.926533 1 C s 72 -1.874449 3 N s 157 -1.848841 6 N py 156 1.578933 6 N px 6 -1.568616 1 C s 74 1.536565 3 N py Vector 109 Occ=0.000000D+00 E= 1.246982D+00 MO Center= 9.1D-02, 1.2D+00, -5.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.917017 7 N s 10 3.622470 1 C s 14 3.000900 1 C s 68 -2.928270 3 N s 184 2.701622 7 N s 159 2.687386 6 N s 101 -2.589156 4 C s 126 2.593252 5 O s 157 2.454454 6 N py 39 -2.352865 2 O s Vector 110 Occ=0.000000D+00 E= 1.258384D+00 MO Center= -1.9D-02, 7.5D-01, -6.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.959397 1 C s 97 3.004997 4 C s 72 -2.805684 3 N s 101 2.594237 4 C s 157 -2.147726 6 N py 155 -1.930075 6 N s 126 -1.916026 5 O s 127 -1.737475 5 O px 12 1.629820 1 C py 6 -1.584403 1 C s Vector 111 Occ=0.000000D+00 E= 1.304317D+00 MO Center= -6.3D-01, -5.5D-02, -1.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.823557 2 O s 97 8.985500 4 C s 159 -8.859884 6 N s 126 -8.780277 5 O s 188 7.518534 7 N s 12 6.908769 1 C py 10 -5.802559 1 C s 184 -5.758106 7 N s 11 5.574837 1 C px 68 -5.295500 3 N s Vector 112 Occ=0.000000D+00 E= 1.330596D+00 MO Center= -1.2D-01, -1.8D-01, -4.5D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.372848 4 C s 10 -10.278685 1 C s 12 -10.279194 1 C py 39 -8.063265 2 O s 159 -6.419229 6 N s 68 6.199792 3 N s 188 6.230489 7 N s 70 -5.158019 3 N py 72 3.918160 3 N s 93 -3.634946 4 C s Vector 113 Occ=0.000000D+00 E= 1.349911D+00 MO Center= 2.4D-01, 1.1D-01, 8.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.691566 7 N s 10 8.523440 1 C s 157 6.690557 6 N py 159 6.070075 6 N s 126 5.216175 5 O s 99 -5.133483 4 C py 155 -4.248177 6 N s 188 -3.617210 7 N s 186 3.246493 7 N py 68 -3.139937 3 N s Vector 114 Occ=0.000000D+00 E= 1.372527D+00 MO Center= 3.2D-01, 1.1D-01, 8.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.786560 7 N s 97 -4.165447 4 C s 157 3.943658 6 N py 12 -3.634814 1 C py 98 -3.626455 4 C px 159 3.383566 6 N s 69 2.351524 3 N px 70 -2.256828 3 N py 39 -2.178910 2 O s 186 1.966760 7 N py Vector 115 Occ=0.000000D+00 E= 1.415926D+00 MO Center= -2.2D-01, -1.5D+00, 1.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.806372 1 C s 39 6.533671 2 O s 97 4.662459 4 C s 6 -4.362704 1 C s 11 4.058802 1 C px 184 -3.972073 7 N s 27 -3.437194 1 C dyy 101 3.391856 4 C s 24 -3.093993 1 C dxx 99 -2.940644 4 C py Vector 116 Occ=0.000000D+00 E= 1.426731D+00 MO Center= -4.5D-01, -1.8D-01, -8.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.647700 1 C s 99 5.161469 4 C py 97 5.046213 4 C s 126 -4.452288 5 O s 68 4.173778 3 N s 101 3.775423 4 C s 43 -3.337621 2 O s 130 -3.292887 5 O s 6 -3.243722 1 C s 216 -3.062343 9 H s Vector 117 Occ=0.000000D+00 E= 1.436609D+00 MO Center= -1.4D-01, 6.2D-01, -2.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 8.196904 4 C py 97 7.126664 4 C s 126 -6.989761 5 O s 10 6.236065 1 C s 155 5.744906 6 N s 130 -4.605044 5 O s 69 4.446868 3 N px 184 -4.279466 7 N s 216 4.145573 9 H s 226 -3.977919 10 H s Vector 118 Occ=0.000000D+00 E= 1.457006D+00 MO Center= -3.1D-01, 3.2D-01, 1.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 7.301024 4 C py 10 6.782419 1 C s 126 -5.662395 5 O s 68 5.471532 3 N s 130 -3.084145 5 O s 72 3.058518 3 N s 216 -2.502652 9 H s 156 -2.475328 6 N px 226 2.306226 10 H s 188 -2.251051 7 N s Vector 119 Occ=0.000000D+00 E= 1.508169D+00 MO Center= -3.2D-01, 1.7D-01, -4.1D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.565091 5 O s 155 -8.827491 6 N s 99 -8.503856 4 C py 184 8.064419 7 N s 159 -6.825703 6 N s 98 4.050742 4 C px 156 3.331885 6 N px 11 -2.906460 1 C px 12 -2.820359 1 C py 128 -2.779938 5 O py Vector 120 Occ=0.000000D+00 E= 1.527122D+00 MO Center= 9.7D-02, 1.2D-01, 7.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.215136 4 C s 93 -4.446610 4 C s 72 -4.375916 3 N s 101 4.198104 4 C s 156 -4.034569 6 N px 114 -3.650952 4 C dyy 10 3.526067 1 C s 111 -3.446298 4 C dxx 98 -3.378644 4 C px 157 3.155688 6 N py Vector 121 Occ=0.000000D+00 E= 1.560356D+00 MO Center= -1.8D-01, 4.7D-01, 2.1D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.323607 6 N s 126 6.968161 5 O s 70 5.789637 3 N py 101 5.527312 4 C s 188 5.252538 7 N s 11 -4.570959 1 C px 93 -4.574750 4 C s 97 4.320203 4 C s 39 -4.216974 2 O s 111 -3.774675 4 C dxx Vector 122 Occ=0.000000D+00 E= 1.578224D+00 MO Center= -3.5D-01, 1.8D-01, -9.9D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.064894 4 C s 159 -5.424130 6 N s 126 4.959669 5 O s 101 4.775764 4 C s 188 4.713826 7 N s 70 4.183403 3 N py 14 -3.989200 1 C s 99 -3.828857 4 C py 93 -3.687119 4 C s 155 -3.265930 6 N s Vector 123 Occ=0.000000D+00 E= 1.580648D+00 MO Center= -1.0D-01, -2.1D-01, -1.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.169440 4 C s 10 11.653748 1 C s 68 -10.869852 3 N s 72 -9.181808 3 N s 99 -7.985770 4 C py 69 -6.599527 3 N px 14 5.026018 1 C s 155 -5.009434 6 N s 156 4.552962 6 N px 126 3.872098 5 O s Vector 124 Occ=0.000000D+00 E= 1.585272D+00 MO Center= 2.6D-01, -3.0D-01, 4.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.525658 4 C s 68 -5.390101 3 N s 99 -5.117239 4 C py 155 -4.225418 6 N s 69 -3.564972 3 N px 72 -3.560521 3 N s 156 3.555044 6 N px 10 2.752062 1 C s 126 2.272106 5 O s 14 2.099323 1 C s Vector 125 Occ=0.000000D+00 E= 1.605203D+00 MO Center= 1.2D-01, 4.0D-01, -4.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.934527 4 C s 99 -7.422382 4 C py 155 -6.912265 6 N s 156 6.912587 6 N px 126 5.971762 5 O s 188 5.197050 7 N s 159 -4.954220 6 N s 10 -4.891102 1 C s 160 4.832251 6 N px 225 -4.636106 10 H s Vector 126 Occ=0.000000D+00 E= 1.644734D+00 MO Center= 6.0D-02, 9.5D-03, 3.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.058374 3 N s 155 -5.948124 6 N s 184 -5.822515 7 N s 69 5.059761 3 N px 11 3.898519 1 C px 126 -3.782005 5 O s 156 3.562236 6 N px 188 -3.160312 7 N s 215 3.159883 9 H s 101 -3.092108 4 C s Vector 127 Occ=0.000000D+00 E= 1.719863D+00 MO Center= 6.1D-01, 1.1D-01, 9.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 1.548472 7 N dyz 99 1.504057 4 C py 173 1.486758 6 N dyz 68 1.476888 3 N s 97 -1.480767 4 C s 184 -1.456034 7 N s 155 1.445027 6 N s 126 -1.407890 5 O s 171 1.353323 6 N dxz 187 1.277821 7 N pz Vector 128 Occ=0.000000D+00 E= 1.744969D+00 MO Center= -1.5D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.106731 3 N s 12 -6.381700 1 C py 69 5.438319 3 N px 10 -4.136485 1 C s 39 -4.127678 2 O s 184 4.040040 7 N s 72 3.519207 3 N s 156 -3.312803 6 N px 155 3.064421 6 N s 215 2.836283 9 H s Vector 129 Occ=0.000000D+00 E= 1.827951D+00 MO Center= 1.7D-01, 2.8D-01, 2.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.440789 3 N s 97 -8.017822 4 C s 10 -5.164033 1 C s 159 4.506364 6 N s 70 -3.267337 3 N py 155 3.098613 6 N s 98 -3.044756 4 C px 184 2.978020 7 N s 69 2.591359 3 N px 188 -2.599838 7 N s Vector 130 Occ=0.000000D+00 E= 1.849422D+00 MO Center= -5.0D-01, -2.5D-01, -1.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.249503 4 C s 155 -1.210849 6 N s 113 -1.200347 4 C dxz 55 1.168240 2 O dxz 184 1.106587 7 N s 142 1.076739 5 O dxz 68 -0.809283 3 N s 26 -0.780083 1 C dxz 57 -0.724261 2 O dyz 71 -0.674301 3 N pz Vector 131 Occ=0.000000D+00 E= 1.883564D+00 MO Center= 1.0D-02, 3.6D-02, 2.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.379104 7 N s 10 -9.460076 1 C s 68 6.100603 3 N s 14 -5.850611 1 C s 69 5.108190 3 N px 101 4.981653 4 C s 11 -4.934483 1 C px 185 -4.013839 7 N px 12 -3.979865 1 C py 72 3.892293 3 N s Vector 132 Occ=0.000000D+00 E= 1.935870D+00 MO Center= 3.1D-01, -4.9D-01, 1.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.125722 7 N s 155 -8.402612 6 N s 186 5.885349 7 N py 157 5.177487 6 N py 97 4.553285 4 C s 99 -4.421988 4 C py 68 -4.375891 3 N s 10 -4.300983 1 C s 180 -3.612949 7 N s 14 3.440083 1 C s Vector 133 Occ=0.000000D+00 E= 1.956625D+00 MO Center= -1.3D-01, 1.3D-01, 2.5D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.214072 3 N s 155 4.412881 6 N s 184 3.012249 7 N s 87 -2.803375 3 N dzz 12 -2.763392 1 C py 72 -2.633418 3 N s 97 -2.262090 4 C s 215 -2.262603 9 H s 64 -2.196672 3 N s 27 -2.034019 1 C dyy Vector 134 Occ=0.000000D+00 E= 2.011577D+00 MO Center= 2.2D-01, -1.7D-02, 4.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -11.312255 7 N s 155 10.816027 6 N s 11 5.542206 1 C px 185 4.666003 7 N px 68 3.701232 3 N s 98 -3.071484 4 C px 156 -2.987979 6 N px 97 -2.314126 4 C s 10 2.227020 1 C s 24 2.159829 1 C dxx Vector 135 Occ=0.000000D+00 E= 2.022235D+00 MO Center= -1.4D-01, -1.0D-01, 1.6D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.552101 6 N s 68 2.791262 3 N s 188 -2.538851 7 N s 155 -2.502118 6 N s 113 1.478770 4 C dxz 26 -1.428869 1 C dxz 186 1.418188 7 N py 72 -1.370300 3 N s 86 1.327862 3 N dyz 157 1.244552 6 N py Vector 136 Occ=0.000000D+00 E= 2.030806D+00 MO Center= 4.0D-01, 1.6D-01, 7.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 17.013471 6 N s 159 -13.162387 6 N s 188 7.723150 7 N s 68 -6.566382 3 N s 101 5.676929 4 C s 72 4.619322 3 N s 14 -4.163035 1 C s 184 -4.016879 7 N s 225 -3.944514 10 H s 161 3.634795 6 N py Vector 137 Occ=0.000000D+00 E= 2.050171D+00 MO Center= -5.1D-01, -1.0D+00, 2.9D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.377057 6 N s 159 -2.917674 6 N s 28 2.286011 1 C dyz 57 1.687269 2 O dyz 184 1.634590 7 N s 188 1.575094 7 N s 160 1.425656 6 N px 73 1.403237 3 N px 26 1.357148 1 C dxz 84 -1.332687 3 N dxz Vector 138 Occ=0.000000D+00 E= 2.112101D+00 MO Center= 1.6D-01, -4.0D-01, 7.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.851351 3 N s 10 -4.895531 1 C s 99 3.630474 4 C py 157 -3.272655 6 N py 186 -2.939196 7 N py 159 -2.819379 6 N s 184 2.824736 7 N s 201 -2.690381 7 N dyy 185 -2.646137 7 N px 155 2.501668 6 N s Vector 139 Occ=0.000000D+00 E= 2.145580D+00 MO Center= -2.1D-02, 3.1D-02, 2.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.673171 9 H s 72 5.694434 3 N s 159 5.502140 6 N s 39 -5.417886 2 O s 188 -5.320630 7 N s 225 4.635973 10 H s 114 4.519160 4 C dyy 126 -3.802191 5 O s 82 -3.765985 3 N dxx 184 3.638989 7 N s Vector 140 Occ=0.000000D+00 E= 2.174516D+00 MO Center= -2.1D-01, -4.8D-01, 1.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.603699 2 O s 184 5.526278 7 N s 114 4.435838 4 C dyy 205 -4.432861 8 H s 225 3.448603 10 H s 68 3.317937 3 N s 40 3.173424 2 O px 27 -3.009183 1 C dyy 25 -2.743286 1 C dxy 126 -2.682272 5 O s Vector 141 Occ=0.000000D+00 E= 2.209617D+00 MO Center= 2.2D-01, -7.5D-01, 1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.684969 7 N s 188 -8.211689 7 N s 155 -6.481653 6 N s 159 4.286715 6 N s 25 3.974069 1 C dxy 68 -3.912170 3 N s 180 -3.640432 7 N s 14 3.507562 1 C s 203 -3.001197 7 N dzz 198 -2.906968 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.228662D+00 MO Center= -1.6D-01, 1.5D+00, -6.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 3.020353 4 C dyz 144 2.035521 5 O dyz 155 1.752075 6 N s 184 -1.676614 7 N s 129 -1.295468 5 O pz 159 -1.270024 6 N s 225 -1.033480 10 H s 12 1.004771 1 C py 171 -0.898074 6 N dxz 101 0.773147 4 C s Vector 143 Occ=0.000000D+00 E= 2.243940D+00 MO Center= 3.4D-01, -1.7D-01, 9.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.636786 7 N s 184 -5.175517 7 N s 215 3.157053 9 H s 14 -3.075637 1 C s 130 -2.610570 5 O s 12 -2.537437 1 C py 43 -2.523821 2 O s 225 2.444488 10 H s 159 -2.359505 6 N s 198 2.196029 7 N dxx Vector 144 Occ=0.000000D+00 E= 2.380517D+00 MO Center= 1.0D-01, 4.7D-01, -4.7D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.110580 6 N s 225 -4.831373 10 H s 215 4.527931 9 H s 188 -4.354713 7 N s 72 -4.169945 3 N s 155 -4.063911 6 N s 112 3.774723 4 C dxy 169 3.771606 6 N dxx 82 -3.629887 3 N dxx 151 3.283903 6 N s Vector 145 Occ=0.000000D+00 E= 2.396006D+00 MO Center= -4.1D-01, -9.8D-01, 4.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 5.598854 8 H s 159 5.381620 6 N s 155 -5.148316 6 N s 39 -4.917598 2 O s 188 -4.085814 7 N s 68 -3.153351 3 N s 215 -3.158327 9 H s 70 2.848745 3 N py 69 -2.623195 3 N px 10 2.573589 1 C s Vector 146 Occ=0.000000D+00 E= 2.543396D+00 MO Center= -2.4D-01, -1.0D+00, 9.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.630645 2 O s 12 4.049333 1 C py 225 -3.789292 10 H s 41 3.420727 2 O py 156 2.637757 6 N px 11 2.567370 1 C px 27 -2.491582 1 C dyy 157 2.475776 6 N py 6 -2.439877 1 C s 40 2.367068 2 O px Vector 147 Occ=0.000000D+00 E= 2.596712D+00 MO Center= -4.2D-01, -1.2D+00, 7.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.161747 2 O s 25 -4.128442 1 C dxy 12 3.079745 1 C py 184 2.214792 7 N s 14 2.179843 1 C s 205 -2.184161 8 H s 41 2.075917 2 O py 24 -1.970645 1 C dxx 68 -1.808742 3 N s 6 -1.703375 1 C s Vector 148 Occ=0.000000D+00 E= 2.668209D+00 MO Center= 4.3D-02, 1.3D+00, -7.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.120732 4 C dxy 159 -3.746442 6 N s 188 2.992612 7 N s 25 2.952560 1 C dxy 126 2.666986 5 O s 14 -2.313071 1 C s 101 2.260481 4 C s 155 2.270072 6 N s 39 -1.999239 2 O s 172 -1.861920 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.714854D+00 MO Center= -2.5D-01, 1.9D+00, -1.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.049041 5 O s 99 -7.445453 4 C py 128 -6.235218 5 O py 39 -6.094280 2 O s 184 4.977739 7 N s 93 -4.634609 4 C s 12 -4.566669 1 C py 155 -4.517532 6 N s 114 -4.128787 4 C dyy 97 -3.423694 4 C s Vector 150 Occ=0.000000D+00 E= 2.807212D+00 MO Center= -6.3D-01, -1.8D+00, 1.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.543850 4 C s 68 -4.537295 3 N s 14 -4.377578 1 C s 16 -4.197534 1 C py 39 3.462063 2 O s 43 -3.463777 2 O s 188 2.891716 7 N s 10 2.828182 1 C s 72 2.476368 3 N s 126 2.390743 5 O s Vector 151 Occ=0.000000D+00 E= 2.888915D+00 MO Center= -2.6D-01, -6.5D-01, 5.2D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.720259 1 C pz 5 -1.210174 1 C pz 73 -0.884512 3 N px 160 -0.878567 6 N px 226 0.716921 10 H s 10 0.696549 1 C s 216 -0.696088 9 H s 96 0.672279 4 C pz 13 -0.668551 1 C pz 69 -0.591722 3 N px Vector 152 Occ=0.000000D+00 E= 2.912943D+00 MO Center= -1.7D-01, 8.4D-01, -7.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.741962 4 C pz 92 -1.187254 4 C pz 100 -0.829112 4 C pz 9 -0.704879 1 C pz 160 -0.645211 6 N px 144 0.616065 5 O dyz 73 -0.535701 3 N px 5 0.475426 1 C pz 226 0.477554 10 H s 115 0.427161 4 C dyz Vector 153 Occ=0.000000D+00 E= 3.071432D+00 MO Center= -1.2D-02, 5.2D-01, -2.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.663563 3 N px 184 4.680378 7 N s 215 4.593184 9 H s 225 -4.493085 10 H s 159 -4.013018 6 N s 156 3.846221 6 N px 188 2.564975 7 N s 72 2.336684 3 N s 11 -2.307523 1 C px 101 2.182599 4 C s Vector 154 Occ=0.000000D+00 E= 3.196384D+00 MO Center= -5.7D-01, 5.6D-01, -1.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.349607 5 O s 39 5.271253 2 O s 43 -3.265230 2 O s 143 -2.173637 5 O dyy 99 -2.140203 4 C py 140 -2.042155 5 O dxx 145 -2.026562 5 O dzz 130 -1.861174 5 O s 184 -1.788521 7 N s 155 -1.728488 6 N s Vector 155 Occ=0.000000D+00 E= 3.227801D+00 MO Center= -5.2D-01, -1.2D-01, -3.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.526885 5 O s 39 -6.388505 2 O s 12 -3.175263 1 C py 159 2.630020 6 N s 69 2.181807 3 N px 114 -2.176849 4 C dyy 188 -2.140730 7 N s 72 2.071132 3 N s 53 1.871111 2 O dxx 93 -1.871479 4 C s Vector 156 Occ=0.000000D+00 E= 3.246860D+00 MO Center= -2.5D-01, 3.7D-02, -2.0D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.356632 5 O s 39 -2.729629 2 O s 99 -2.621262 4 C py 69 -2.259457 3 N px 72 -2.231809 3 N s 155 -2.120128 6 N s 184 2.009241 7 N s 68 -1.793336 3 N s 114 1.651026 4 C dyy 14 1.606408 1 C s Vector 157 Occ=0.000000D+00 E= 3.275348D+00 MO Center= -1.5D-01, 1.4D-01, 1.7D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.552037 7 N s 126 5.496506 5 O s 39 -4.942457 2 O s 99 -4.790427 4 C py 155 -4.187294 6 N s 72 -3.440668 3 N s 68 -3.189068 3 N s 69 -3.072372 3 N px 157 2.754767 6 N py 156 2.739847 6 N px Vector 158 Occ=0.000000D+00 E= 3.286292D+00 MO Center= -2.4D-01, 8.7D-02, -2.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.463236 3 N px 215 1.304629 9 H s 22 -1.274004 1 C dyz 107 -1.003332 4 C dxz 28 0.889014 1 C dyz 126 0.703918 5 O s 225 -0.685103 10 H s 72 0.676587 3 N s 156 0.635197 6 N px 113 0.611711 4 C dxz Vector 159 Occ=0.000000D+00 E= 3.335107D+00 MO Center= -1.9D-01, 4.3D-01, -3.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.245664 7 N s 39 -1.976741 2 O s 155 -1.705610 6 N s 11 -1.491047 1 C px 99 -1.429902 4 C py 107 1.329338 4 C dxz 126 1.335397 5 O s 157 1.236450 6 N py 113 -1.150457 4 C dxz 68 -1.095578 3 N s Vector 160 Occ=0.000000D+00 E= 3.400203D+00 MO Center= -2.8D-01, 4.6D-01, -5.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.372953 4 C s 68 -3.820715 3 N s 155 -3.217994 6 N s 99 -3.120709 4 C py 184 2.922326 7 N s 10 -2.298200 1 C s 11 -1.976363 1 C px 159 -1.527823 6 N s 130 1.475427 5 O s 95 1.441253 4 C py Vector 161 Occ=0.000000D+00 E= 3.442185D+00 MO Center= -1.7D-01, 5.1D-01, -3.6D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.506965 4 C dyz 115 -1.316581 4 C dyz 184 0.973772 7 N s 22 0.944368 1 C dyz 28 -0.945103 1 C dyz 10 -0.912159 1 C s 26 -0.791978 1 C dxz 126 0.777075 5 O s 99 -0.698052 4 C py 20 0.587683 1 C dxz Vector 162 Occ=0.000000D+00 E= 3.446187D+00 MO Center= -1.2D-01, -1.1D-01, 2.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.553839 7 N s 10 4.151231 1 C s 126 -3.542582 5 O s 155 3.117027 6 N s 159 -2.028948 6 N s 11 1.973688 1 C px 39 1.936598 2 O s 99 1.840483 4 C py 101 1.696237 4 C s 12 1.606702 1 C py Vector 163 Occ=0.000000D+00 E= 3.464691D+00 MO Center= -2.6D-01, 2.5D-01, -3.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.617697 6 N s 97 -3.230285 4 C s 156 -2.493886 6 N px 10 -2.016308 1 C s 98 -1.691173 4 C px 112 1.688875 4 C dxy 225 1.671922 10 H s 39 -1.542740 2 O s 25 1.468112 1 C dxy 99 1.421987 4 C py Vector 164 Occ=0.000000D+00 E= 3.530863D+00 MO Center= -2.2D-01, 4.7D-01, -4.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.909161 3 N s 97 -2.788325 4 C s 112 -2.542250 4 C dxy 69 2.376632 3 N px 94 2.101614 4 C px 99 2.094784 4 C py 98 2.067585 4 C px 70 1.760071 3 N py 27 -1.617247 1 C dyy 72 1.486717 3 N s Vector 165 Occ=0.000000D+00 E= 3.570970D+00 MO Center= 9.8D-03, 1.8D-01, 1.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.898107 3 N s 155 3.786155 6 N s 69 3.228405 3 N px 10 -3.067425 1 C s 215 2.848978 9 H s 126 -2.635428 5 O s 68 2.609975 3 N s 99 2.269187 4 C py 112 -2.121135 4 C dxy 225 -1.971744 10 H s Vector 166 Occ=0.000000D+00 E= 3.617135D+00 MO Center= -1.5D-01, -3.2D-01, 3.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.253304 1 C s 97 -3.306345 4 C s 70 2.906690 3 N py 99 2.131080 4 C py 215 1.953155 9 H s 184 1.643608 7 N s 7 -1.616823 1 C px 12 1.506498 1 C py 69 1.478884 3 N px 29 -1.318853 1 C dzz Vector 167 Occ=0.000000D+00 E= 3.665870D+00 MO Center= 6.8D-02, -1.8D-01, 6.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.323489 2 O s 184 -5.242220 7 N s 159 4.319259 6 N s 126 -3.839468 5 O s 188 -3.692706 7 N s 10 3.525845 1 C s 155 3.503427 6 N s 25 -3.350646 1 C dxy 12 3.292859 1 C py 185 2.424519 7 N px Vector 168 Occ=0.000000D+00 E= 3.675896D+00 MO Center= 1.0D-01, 1.2D-01, 2.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.224363 1 C s 184 -3.251742 7 N s 188 -2.687844 7 N s 159 2.551582 6 N s 39 2.231429 2 O s 126 -2.132810 5 O s 155 2.078690 6 N s 12 1.830686 1 C py 99 1.415692 4 C py 185 1.390645 7 N px Vector 169 Occ=0.000000D+00 E= 3.698089D+00 MO Center= -3.2D-01, 2.4D-02, -3.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.256035 2 O s 10 -2.660199 1 C s 126 2.094862 5 O s 8 2.014055 1 C py 25 -1.715808 1 C dxy 95 -1.646821 4 C py 215 1.602102 9 H s 68 -1.583474 3 N s 97 -1.426635 4 C s 85 -1.313235 3 N dyy Vector 170 Occ=0.000000D+00 E= 3.756600D+00 MO Center= -2.9D-01, -2.6D+00, 2.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.198336 8 H pz 213 -0.705857 8 H pz 26 0.551706 1 C dxz 69 -0.369383 3 N px 215 -0.347641 9 H s 46 0.317143 2 O pz 25 0.308735 1 C dxy 17 -0.306505 1 C pz 191 0.299196 7 N pz 57 0.293428 2 O dyz Vector 171 Occ=0.000000D+00 E= 3.791101D+00 MO Center= -1.6D-01, 3.5D-01, -2.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -2.083868 6 N s 97 2.018975 4 C s 99 -1.473497 4 C py 159 -1.430091 6 N s 156 1.356739 6 N px 126 1.344790 5 O s 184 1.210806 7 N s 25 1.076186 1 C dxy 68 -0.958836 3 N s 10 0.829145 1 C s Vector 172 Occ=0.000000D+00 E= 3.835160D+00 MO Center= -3.0D-01, 3.6D-02, -1.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.574388 3 N s 99 4.532070 4 C py 97 -4.426558 4 C s 69 4.032319 3 N px 126 -3.995890 5 O s 155 3.948811 6 N s 10 -3.560085 1 C s 72 3.361300 3 N s 156 -2.328225 6 N px 12 -2.258096 1 C py Vector 173 Occ=0.000000D+00 E= 3.926837D+00 MO Center= 3.3D-01, 3.7D-01, 2.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.498115 7 N s 97 2.843969 4 C s 39 -2.821074 2 O s 12 -2.257147 1 C py 10 -2.221946 1 C s 188 2.026597 7 N s 111 -1.819190 4 C dxx 93 -1.648698 4 C s 68 1.638713 3 N s 112 -1.643353 4 C dxy Vector 174 Occ=0.000000D+00 E= 3.963517D+00 MO Center= 1.0D+00, -1.8D-01, 1.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.240792 4 C s 99 -1.680563 4 C py 155 -1.530179 6 N s 126 1.266924 5 O s 156 1.216872 6 N px 183 -1.107214 7 N pz 68 -1.096804 3 N s 72 -1.050689 3 N s 157 1.017448 6 N py 69 -1.002472 3 N px Vector 175 Occ=0.000000D+00 E= 4.034814D+00 MO Center= -3.5D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.424927 3 N s 184 -3.115218 7 N s 155 2.823904 6 N s 99 2.150610 4 C py 11 2.009410 1 C px 70 -1.955918 3 N py 12 -1.917214 1 C py 188 -1.803328 7 N s 69 1.668758 3 N px 97 -1.477171 4 C s Vector 176 Occ=0.000000D+00 E= 4.051879D+00 MO Center= -4.1D-01, 1.5D-01, -2.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.745281 3 N s 25 1.667617 1 C dxy 39 -1.581611 2 O s 216 1.447968 9 H s 73 1.372573 3 N px 69 1.194553 3 N px 12 -1.185512 1 C py 71 1.091915 3 N pz 226 -0.995951 10 H s 97 -0.883773 4 C s Vector 177 Occ=0.000000D+00 E= 4.072088D+00 MO Center= -4.1D-01, -1.4D-01, -1.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.342360 1 C dxy 10 2.026444 1 C s 68 -1.907877 3 N s 97 1.730580 4 C s 155 -1.499435 6 N s 39 -1.361887 2 O s 99 -1.329391 4 C py 226 -1.317503 10 H s 72 -1.293055 3 N s 156 1.232604 6 N px Vector 178 Occ=0.000000D+00 E= 4.099776D+00 MO Center= 8.0D-01, 1.5D-01, 1.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.568898 3 N s 155 1.521566 6 N s 12 -1.383056 1 C py 156 -1.386947 6 N px 98 -1.332814 4 C px 99 1.273416 4 C py 39 -1.264197 2 O s 158 -1.257680 6 N pz 126 -1.151444 5 O s 154 1.069846 6 N pz Vector 179 Occ=0.000000D+00 E= 4.126784D+00 MO Center= 2.7D-01, 1.3D-01, 3.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.280064 7 N s 157 2.666341 6 N py 39 -2.142571 2 O s 12 -1.901002 1 C py 98 -1.811109 4 C px 70 -1.435271 3 N py 186 1.376736 7 N py 25 1.270245 1 C dxy 82 -1.220006 3 N dxx 188 1.216791 7 N s Vector 180 Occ=0.000000D+00 E= 4.172994D+00 MO Center= -4.4D-01, -9.2D-01, 6.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.900857 3 N s 99 3.882629 4 C py 184 -3.463074 7 N s 155 3.424711 6 N s 159 3.280196 6 N s 126 -3.177450 5 O s 97 -2.980243 4 C s 188 -2.575523 7 N s 72 2.136880 3 N s 11 1.875205 1 C px Vector 181 Occ=0.000000D+00 E= 4.220556D+00 MO Center= 4.4D-01, 1.6D-01, 7.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.814306 6 N s 68 3.284297 3 N s 184 2.119666 7 N s 93 -2.076560 4 C s 114 -2.013704 4 C dyy 111 -1.920047 4 C dxx 69 1.883348 3 N px 156 -1.888588 6 N px 101 1.876054 4 C s 159 -1.821150 6 N s Vector 182 Occ=0.000000D+00 E= 4.313621D+00 MO Center= 1.0D-02, -4.2D-01, 7.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.156364 3 N s 97 -3.675756 4 C s 69 2.790117 3 N px 70 -2.473732 3 N py 11 2.427236 1 C px 39 2.301186 2 O s 155 2.312443 6 N s 10 -2.095153 1 C s 72 1.985006 3 N s 98 -1.876508 4 C px Vector 183 Occ=0.000000D+00 E= 4.323146D+00 MO Center= -4.2D-01, 1.7D-01, -3.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.599326 4 C s 68 -4.000085 3 N s 114 3.144299 4 C dyy 156 3.059774 6 N px 69 -2.937015 3 N px 99 -2.701265 4 C py 155 -2.698586 6 N s 184 -2.120634 7 N s 11 1.876032 1 C px 39 1.670406 2 O s Vector 184 Occ=0.000000D+00 E= 4.868874D+00 MO Center= 1.1D-01, -5.3D-02, 4.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.301431 3 N dyz 184 -0.935466 7 N s 167 0.907217 6 N dyz 86 -0.894474 3 N dyz 196 0.821151 7 N dyz 173 -0.782562 6 N dyz 194 0.723487 7 N dxz 202 -0.688676 7 N dyz 11 0.615931 1 C px 200 -0.568341 7 N dxz Vector 185 Occ=0.000000D+00 E= 4.906465D+00 MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.167444 6 N dxz 184 -1.022295 7 N s 167 -1.012674 6 N dyz 194 1.012044 7 N dxz 171 -0.878192 6 N dxz 155 -0.794030 6 N s 200 -0.746176 7 N dxz 173 0.693071 6 N dyz 69 -0.620450 3 N px 98 0.585543 4 C px Vector 186 Occ=0.000000D+00 E= 4.914249D+00 MO Center= 6.3D-01, -5.7D-01, 1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.588316 7 N s 6 -3.122570 1 C s 24 -2.523680 1 C dxx 27 -2.015533 1 C dyy 185 -1.945345 7 N px 68 -1.862367 3 N s 181 -1.870690 7 N px 7 -1.659278 1 C px 198 1.661953 7 N dxx 10 1.571629 1 C s Vector 187 Occ=0.000000D+00 E= 4.951062D+00 MO Center= 6.3D-01, -6.3D-01, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.573285 7 N dyz 202 -1.213357 7 N dyz 10 -0.935702 1 C s 194 -0.781311 7 N dxz 80 -0.646088 3 N dyz 86 0.642980 3 N dyz 200 0.536670 7 N dxz 28 0.532264 1 C dyz 68 0.494148 3 N s 187 -0.465700 7 N pz Vector 188 Occ=0.000000D+00 E= 4.974017D+00 MO Center= 1.4D-01, 9.8D-02, 3.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.135218 4 C s 10 2.893837 1 C s 155 2.576791 6 N s 184 -2.300896 7 N s 93 1.504737 4 C s 66 -1.320457 3 N py 95 -1.216517 4 C py 157 -1.171089 6 N py 83 -1.152662 3 N dxy 6 -1.130545 1 C s Vector 189 Occ=0.000000D+00 E= 5.002100D+00 MO Center= 1.6D-01, 2.9D-01, 3.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.606678 1 C s 97 -1.195675 4 C s 167 1.151885 6 N dyz 80 -0.989521 3 N dyz 173 -0.955053 6 N dyz 86 0.813314 3 N dyz 155 0.706488 6 N s 84 0.700812 3 N dxz 78 -0.691750 3 N dxz 225 -0.688538 10 H s Vector 190 Occ=0.000000D+00 E= 5.032354D+00 MO Center= -7.3D-01, -7.6D-02, -8.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.525900 3 N dxz 84 -1.408783 3 N dxz 184 -1.205408 7 N s 68 -1.175560 3 N s 10 1.140934 1 C s 69 -0.955759 3 N px 80 -0.693939 3 N dyz 86 0.611257 3 N dyz 215 -0.576823 9 H s 28 0.539428 1 C dyz Vector 191 Occ=0.000000D+00 E= 5.072606D+00 MO Center= 5.9D-01, 2.8D-02, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.364953 6 N dxz 171 -1.275166 6 N dxz 68 -1.262720 3 N s 10 1.244738 1 C s 200 0.996701 7 N dxz 184 -0.980323 7 N s 194 -0.982409 7 N dxz 26 0.666992 1 C dxz 155 -0.663383 6 N s 97 0.650708 4 C s Vector 192 Occ=0.000000D+00 E= 5.091214D+00 MO Center= 1.5D-01, 3.3D-01, 1.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.121832 3 N s 184 3.685810 7 N s 97 -2.539965 4 C s 188 -2.426336 7 N s 157 2.265679 6 N py 159 2.244453 6 N s 10 -2.161094 1 C s 186 1.858043 7 N py 126 1.531200 5 O s 155 -1.520834 6 N s Vector 193 Occ=0.000000D+00 E= 5.108983D+00 MO Center= -7.0D-01, -1.3D+00, 5.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.267781 2 O pz 155 -1.077072 6 N s 34 -1.028538 2 O pz 10 0.846219 1 C s 42 -0.817454 2 O pz 84 -0.703702 3 N dxz 188 -0.698463 7 N s 78 0.690455 3 N dxz 184 -0.659417 7 N s 25 0.576122 1 C dxy Vector 194 Occ=0.000000D+00 E= 5.122240D+00 MO Center= -1.7D-01, 1.7D-01, -2.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.592329 7 N s 10 2.478463 1 C s 155 -1.731905 6 N s 215 1.687692 9 H s 65 1.189009 3 N px 82 -1.063365 3 N dxx 97 0.968423 4 C s 25 0.960849 1 C dxy 69 0.899346 3 N px 6 -0.869127 1 C s Vector 195 Occ=0.000000D+00 E= 5.154533D+00 MO Center= 6.5D-01, 1.2D-01, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.502227 3 N s 170 2.195688 6 N dxy 157 -1.965469 6 N py 155 -1.900686 6 N s 101 -1.753689 4 C s 126 -1.756998 5 O s 14 1.666600 1 C s 39 1.554030 2 O s 98 1.516157 4 C px 93 1.403220 4 C s Vector 196 Occ=0.000000D+00 E= 5.206171D+00 MO Center= -2.7D-01, 2.1D+00, -1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.444531 5 O pz 121 -1.167529 5 O pz 184 -0.916665 7 N s 129 -0.857027 5 O pz 68 -0.787440 3 N s 133 0.495982 5 O pz 104 -0.468962 4 C pz 171 0.461348 6 N dxz 155 0.449041 6 N s 6 0.414159 1 C s Vector 197 Occ=0.000000D+00 E= 5.227788D+00 MO Center= 1.4D-01, 1.3D-01, 2.8D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.535143 7 N s 68 2.024367 3 N s 126 1.956671 5 O s 12 -1.851899 1 C py 170 -1.837297 6 N dxy 185 -1.740548 7 N px 83 -1.613843 3 N dxy 199 -1.479955 7 N dxy 99 -1.386722 4 C py 6 -1.337990 1 C s Vector 198 Occ=0.000000D+00 E= 5.276112D+00 MO Center= 7.0D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.805469 6 N s 184 -5.744256 7 N s 186 -2.361103 7 N py 39 1.956080 2 O s 12 1.921314 1 C py 159 -1.769094 6 N s 11 1.732214 1 C px 199 1.602334 7 N dxy 193 -1.321987 7 N dxy 97 -1.221304 4 C s Vector 199 Occ=0.000000D+00 E= 5.297113D+00 MO Center= -4.4D-01, -3.8D-02, -4.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.717967 6 N s 188 -3.491240 7 N s 101 -3.311367 4 C s 155 -3.168666 6 N s 68 -3.143056 3 N s 83 -2.910009 3 N dxy 14 2.846214 1 C s 99 -2.145904 4 C py 93 2.002700 4 C s 186 1.643783 7 N py Vector 200 Occ=0.000000D+00 E= 5.327538D+00 MO Center= 5.6D-01, 2.0D-01, 9.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.408053 6 N s 184 -2.241607 7 N s 99 1.866180 4 C py 126 -1.433020 5 O s 156 -1.245839 6 N px 98 -1.009454 4 C px 130 -1.011382 5 O s 186 -0.976321 7 N py 170 -0.953383 6 N dxy 112 0.943608 4 C dxy Vector 201 Occ=0.000000D+00 E= 5.392575D+00 MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.108051 7 N s 10 1.934944 1 C s 159 1.571694 6 N s 14 1.345563 1 C s 216 -1.180771 9 H s 6 -1.109085 1 C s 85 1.108342 3 N dyy 101 -1.084206 4 C s 123 -1.077107 5 O px 24 -1.069070 1 C dxx Vector 202 Occ=0.000000D+00 E= 5.592196D+00 MO Center= 7.9D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.575646 7 N s 155 -3.806758 6 N s 159 2.947334 6 N s 25 2.647919 1 C dxy 188 -2.660008 7 N s 180 -1.909977 7 N s 97 -1.762221 4 C s 101 -1.711494 4 C s 225 1.682237 10 H s 203 -1.472150 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.750364D+00 MO Center= 2.1D-02, 3.2D-01, -5.2D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.722284 7 N s 159 -2.627118 6 N s 72 2.438812 3 N s 215 2.449565 9 H s 112 -2.343429 4 C dxy 65 1.756311 3 N px 225 -1.752654 10 H s 152 1.730813 6 N px 69 1.477263 3 N px 68 -1.431821 3 N s Vector 204 Occ=0.000000D+00 E= 5.792776D+00 MO Center= 2.6D-01, 1.9D-01, 4.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.020298 4 C s 114 -1.644358 4 C dyy 126 1.432427 5 O s 156 1.404776 6 N px 99 -1.393939 4 C py 12 1.180583 1 C py 82 1.160959 3 N dxx 159 -1.130052 6 N s 226 -1.115957 10 H s 160 1.096879 6 N px Vector 205 Occ=0.000000D+00 E= 5.797413D+00 MO Center= -3.6D-01, -9.6D-01, 6.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.121054 7 N s 112 -2.063059 4 C dxy 68 1.936120 3 N s 69 1.627622 3 N px 10 -1.535427 1 C s 12 -1.502230 1 C py 25 -1.457402 1 C dxy 36 1.415259 2 O px 159 -1.407530 6 N s 72 1.395710 3 N s Vector 206 Occ=0.000000D+00 E= 5.961382D+00 MO Center= -1.4D-01, -5.7D-01, 6.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.595431 6 N s 27 -2.130392 1 C dyy 68 1.719227 3 N s 7 1.615421 1 C px 112 1.452016 4 C dxy 11 1.418073 1 C px 114 -1.409996 4 C dyy 184 -1.409220 7 N s 72 1.333911 3 N s 170 1.329112 6 N dxy Vector 207 Occ=0.000000D+00 E= 5.991351D+00 MO Center= -7.8D-02, 3.3D-01, -2.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.730602 3 N s 215 -3.213389 9 H s 225 2.811993 10 H s 155 -2.424034 6 N s 82 2.122664 3 N dxx 170 -1.704654 6 N dxy 159 1.556605 6 N s 156 -1.516118 6 N px 221 -1.477558 9 H px 72 -1.375417 3 N s Vector 208 Occ=0.000000D+00 E= 6.283909D+00 MO Center= -5.9D-01, -1.4D+00, 8.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.518239 1 C dxy 37 -1.998530 2 O py 8 -1.577700 1 C py 27 1.436203 1 C dyy 54 -1.347503 2 O dxy 7 -1.237971 1 C px 93 1.243708 4 C s 155 -1.208859 6 N s 101 -1.178142 4 C s 33 1.132205 2 O py Vector 209 Occ=0.000000D+00 E= 6.615031D+00 MO Center= -3.0D-01, 1.7D+00, -1.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.520251 4 C dyy 95 2.879807 4 C py 124 2.384565 5 O py 93 2.090569 4 C s 25 -1.769499 1 C dxy 143 -1.705266 5 O dyy 155 -1.669223 6 N s 126 -1.642023 5 O s 112 -1.534771 4 C dxy 128 1.487841 5 O py Vector 210 Occ=0.000000D+00 E= 6.841861D+00 MO Center= -4.3D-01, 1.7D+00, -1.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.690173 5 O dxz 142 -0.879541 5 O dxz 49 0.618729 2 O dxz 113 0.428143 4 C dxz 138 0.398720 5 O dyz 51 -0.379950 2 O dyz 55 -0.365155 2 O dxz 134 -0.258495 5 O dxx 57 0.227763 2 O dyz 139 0.227182 5 O dzz Vector 211 Occ=0.000000D+00 E= 6.863873D+00 MO Center= -8.3D-01, -1.4D+00, 4.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.587080 2 O dxz 55 -0.959636 2 O dxz 136 -0.737318 5 O dxz 51 -0.601133 2 O dyz 142 0.394868 5 O dxz 57 0.375756 2 O dyz 52 0.343592 2 O dzz 26 0.325468 1 C dxz 28 -0.281144 1 C dyz 47 -0.281129 2 O dxx Vector 212 Occ=0.000000D+00 E= 6.910384D+00 MO Center= -3.4D-01, 2.4D+00, -2.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.420088 4 C dyy 126 -1.003709 5 O s 134 -0.924558 5 O dxx 95 0.887554 4 C py 112 -0.871075 4 C dxy 139 0.867612 5 O dzz 93 0.681267 4 C s 99 0.679240 4 C py 124 0.658440 5 O py 159 0.653616 6 N s Vector 213 Occ=0.000000D+00 E= 6.931522D+00 MO Center= -9.1D-01, -2.1D+00, 8.9D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.790715 2 O dyz 57 -1.210852 2 O dyz 49 0.784160 2 O dxz 28 -0.628030 1 C dyz 55 -0.518291 2 O dxz 26 -0.445832 1 C dxz 42 -0.346157 2 O pz 215 0.297810 9 H s 84 0.237771 3 N dxz 48 -0.224829 2 O dxy Vector 214 Occ=0.000000D+00 E= 7.087996D+00 MO Center= -3.4D-01, 2.4D+00, -2.3D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.920052 5 O dyz 144 -1.427135 5 O dyz 115 -1.030643 4 C dyz 129 0.531411 5 O pz 135 -0.337118 5 O dxy 136 -0.335225 5 O dxz 171 0.268235 6 N dxz 141 0.256502 5 O dxy 142 0.250918 5 O dxz 84 -0.236129 3 N dxz Vector 215 Occ=0.000000D+00 E= 7.181472D+00 MO Center= -9.0D-01, -2.0D+00, 8.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.548905 2 O s 40 1.885817 2 O px 27 -1.650774 1 C dyy 205 -1.597399 8 H s 184 1.424529 7 N s 47 -1.053547 2 O dxx 25 1.038756 1 C dxy 6 -1.022250 1 C s 159 -0.960955 6 N s 58 -0.935690 2 O dzz Vector 216 Occ=0.000000D+00 E= 7.294016D+00 MO Center= -6.9D-01, -4.3D-01, -2.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.122145 2 O s 126 3.099128 5 O s 41 1.476581 2 O py 159 -1.460769 6 N s 128 -1.438590 5 O py 24 -1.357248 1 C dxx 114 -1.282717 4 C dyy 111 -1.264308 4 C dxx 6 -1.153941 1 C s 25 -1.128614 1 C dxy Vector 217 Occ=0.000000D+00 E= 7.308470D+00 MO Center= -3.3D-01, 2.4D+00, -2.3D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.645737 4 C dxy 135 -1.799866 5 O dxy 141 1.714875 5 O dxy 127 -0.992964 5 O px 184 -0.893891 7 N s 151 0.678902 6 N s 111 -0.643064 4 C dxx 159 0.642293 6 N s 64 -0.589041 3 N s 169 0.571370 6 N dxx Vector 218 Occ=0.000000D+00 E= 7.359655D+00 MO Center= -6.0D-01, 2.2D-01, -7.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.936515 5 O s 39 5.441643 2 O s 99 2.761845 4 C py 114 2.661745 4 C dyy 12 2.526386 1 C py 128 2.532186 5 O py 184 -1.640721 7 N s 93 1.488044 4 C s 24 -1.455750 1 C dxx 6 -1.339834 1 C s Vector 219 Occ=0.000000D+00 E= 7.444426D+00 MO Center= -8.9D-01, -1.8D+00, 6.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.162917 7 N s 126 2.913182 5 O s 159 -2.725334 6 N s 101 2.573195 4 C s 41 -2.478687 2 O py 54 -2.264032 2 O dxy 11 -2.227296 1 C px 14 -2.216300 1 C s 184 2.073512 7 N s 48 1.961970 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.782188D+00 MO Center= -2.8D-01, -7.8D-01, 6.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.197499 1 C s 6 5.577604 1 C s 97 3.488251 4 C s 18 -3.083299 1 C dxx 23 -3.084447 1 C dzz 21 -3.049191 1 C dyy 24 -2.959145 1 C dxx 27 -2.938500 1 C dyy 29 -2.896192 1 C dzz 2 -1.756861 1 C s Vector 221 Occ=0.000000D+00 E= 8.875196D+00 MO Center= -1.2D-01, 1.1D+00, -9.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.066259 4 C s 93 5.460647 4 C s 159 -3.571358 6 N s 114 -3.206714 4 C dyy 188 3.088767 7 N s 108 -3.061232 4 C dyy 110 -3.020557 4 C dzz 105 -2.991260 4 C dxx 116 -2.847915 4 C dzz 111 -2.792471 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273126D+01 MO Center= 1.0D+00, -2.1D-01, 2.0D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.178186 7 N s 155 -5.953559 6 N s 188 -5.032132 7 N s 180 4.910777 7 N s 159 4.482816 6 N s 151 -3.851557 6 N s 14 2.710700 1 C s 197 -2.502346 7 N dzz 192 -2.489090 7 N dxx 195 -2.429535 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281377D+01 MO Center= -9.6D-01, 1.6D-01, -1.4D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.650012 3 N s 64 6.403466 3 N s 81 -3.266636 3 N dzz 79 -3.219704 3 N dyy 76 -3.190606 3 N dxx 82 -3.041027 3 N dxx 85 -2.946817 3 N dyy 87 -2.801003 3 N dzz 72 -2.012506 3 N s 60 -1.878132 3 N s Vector 224 Occ=0.000000D+00 E= 1.288163D+01 MO Center= 1.0D+00, 3.7D-02, 1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.280205 6 N s 151 5.208842 6 N s 180 4.596626 7 N s 184 3.883817 7 N s 166 -2.541973 6 N dyy 168 -2.498317 6 N dzz 163 -2.457487 6 N dxx 172 -2.167583 6 N dyy 195 -2.126401 7 N dyy 169 -2.096596 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.767207D+01 MO Center= -8.6D-01, -1.6D+00, 5.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.172945 2 O s 39 6.139807 2 O s 47 -3.112731 2 O dxx 50 -3.104919 2 O dyy 52 -3.119531 2 O dzz 122 2.823124 5 O s 56 -2.638090 2 O dyy 58 -2.616666 2 O dzz 43 -2.600401 2 O s 53 -2.606454 2 O dxx Vector 226 Occ=0.000000D+00 E= 1.777574D+01 MO Center= -4.2D-01, 1.8D+00, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.968759 5 O s 122 6.935049 5 O s 39 -3.250636 2 O s 137 -3.126053 5 O dyy 134 -3.105020 5 O dxx 139 -3.111821 5 O dzz 99 -3.017733 4 C py 140 -2.774288 5 O dxx 145 -2.760581 5 O dzz 155 -2.708952 6 N s Vector 227 Occ=0.000000D+00 E= 3.579017D+01 MO Center= -1.0D-01, 1.1D+00, -9.7D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.334101 4 C s 93 5.076760 4 C s 89 -4.491195 4 C s 159 -4.040509 6 N s 111 -3.345588 4 C dxx 116 -3.334746 4 C dzz 188 3.316708 7 N s 114 -3.255802 4 C dyy 110 -2.829739 4 C dzz 105 -2.738241 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.587326D+01 MO Center= -2.8D-01, -8.6D-01, 7.0D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.759467 1 C s 6 5.238543 1 C s 2 -4.502779 1 C s 97 3.797838 4 C s 29 -3.312962 1 C dzz 27 -3.210272 1 C dyy 24 -3.135055 1 C dxx 23 -2.840069 1 C dzz 18 -2.724150 1 C dxx 21 -2.709253 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.024421D+01 MO Center= 7.2D-01, -3.5D-01, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.912562 7 N s 180 4.266560 7 N s 188 -3.744849 7 N s 176 -3.547404 7 N s 68 3.256692 3 N s 155 3.126156 6 N s 151 2.593981 6 N s 201 -2.204853 7 N dyy 203 -2.142644 7 N dzz 175 2.111685 7 N s Vector 230 Occ=0.000000D+00 E= 5.117756D+01 MO Center= 7.6D-01, 5.4D-02, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.276115 6 N s 184 -6.929666 7 N s 188 5.272087 7 N s 159 -4.905891 6 N s 68 3.872199 3 N s 147 -3.245362 6 N s 151 3.170680 6 N s 180 -2.741708 7 N s 176 2.659240 7 N s 101 2.640279 4 C s Vector 231 Occ=0.000000D+00 E= 5.133140D+01 MO Center= -4.3D-01, 2.8D-01, -7.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.098377 3 N s 155 -4.337651 6 N s 64 4.149995 3 N s 159 3.900781 6 N s 60 -3.863858 3 N s 82 -2.909611 3 N dxx 72 -2.852405 3 N s 85 -2.734607 3 N dyy 87 -2.545668 3 N dzz 151 -2.523147 6 N s Vector 232 Occ=0.000000D+00 E= 6.706949D+01 MO Center= -5.8D-01, 6.0D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.703084 5 O s 122 3.967815 5 O s 39 3.633127 2 O s 35 3.374206 2 O s 118 -3.362175 5 O s 31 -2.748468 2 O s 117 2.104143 5 O s 43 -1.987019 2 O s 140 -1.979570 5 O dxx 145 -1.976374 5 O dzz Vector 233 Occ=0.000000D+00 E= 6.741740D+01 MO Center= -7.0D-01, -3.2D-01, -4.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.896749 5 O s 39 5.850781 2 O s 35 3.962872 2 O s 31 -3.389847 2 O s 122 -3.067254 5 O s 184 -3.055535 7 N s 118 2.761776 5 O s 99 2.721399 4 C py 155 2.578116 6 N s 30 2.110289 2 O s center of mass -------------- x = -0.19932185 y = 0.11139166 z = 0.01392920 moments of inertia (a.u.) ------------------ 796.607512157750 -71.189894180912 -27.768664021587 -71.189894180912 249.005615129473 62.722182194461 -27.768664021587 62.722182194461 1025.859507481639 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.048437 5.147072 5.147072 -10.342580 1 0 1 0 -1.293901 -2.740968 -2.740968 4.188035 1 0 0 1 0.130248 -0.385997 -0.385997 0.902242 2 2 0 0 -25.449644 -80.607435 -80.607435 135.765227 2 1 1 0 2.265733 -18.136451 -18.136451 38.538636 2 1 0 1 -0.035993 -7.438525 -7.438525 14.841057 2 0 2 0 -33.168120 -221.741590 -221.741590 410.315059 2 0 1 1 0.271030 16.410690 16.410690 -32.550349 2 0 0 2 -30.195929 -17.699213 -17.699213 5.202497 Line search: step= 1.00 grad=-3.5D-05 hess= 1.4D-05 energy= -392.709024 mode=downhill new step= 1.29 predicted energy= -392.709026 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 20 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.29654064 -0.97413366 0.07756534 2 O 8.0000 -0.92507065 -2.14913283 0.09404529 3 N 7.0000 -1.00046819 0.16956139 -0.14913109 4 C 6.0000 -0.09990113 1.24474807 -0.10626760 5 O 8.0000 -0.33771162 2.41916177 -0.23775270 6 N 7.0000 1.08134667 0.60183270 0.13813632 7 N 7.0000 0.96160808 -0.77717387 0.23439039 8 H 1.0000 -0.27270425 -2.83259952 0.28575571 9 H 1.0000 -1.99846604 0.26579552 -0.20957579 10 H 1.0000 1.98691368 1.03218855 0.14048293 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.7888153639 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -10.3325669874 4.1741101218 0.8665516476 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 2111.7 Time prior to 1st pass: 2111.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7090207779 -6.95D+02 4.30D-05 3.35D-05 2118.6 d= 0,ls=0.0,diis 2 -392.7090256006 -4.82D-06 6.14D-06 1.06D-06 2125.4 d= 0,ls=0.0,diis 3 -392.7090257654 -1.65D-07 2.09D-06 8.59D-07 2132.3 Total DFT energy = -392.709025765434 One electron energy = -1134.676157363261 Coulomb energy = 489.003136813334 Exchange-Corr. energy = -49.824820579415 Nuclear repulsion energy = 302.788815363908 Numeric. integr. density = 51.999986583693 Total iterative time = 20.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970459D+01 MO Center= -9.2D-01, -2.1D+00, 9.4D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553998 2 O s 31 0.464393 2 O s 39 0.025248 2 O s Vector 2 Occ=2.000000D+00 E=-1.960244D+01 MO Center= -3.4D-01, 2.4D+00, -2.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553996 5 O s 118 0.464456 5 O s 126 0.029934 5 O s Vector 3 Occ=2.000000D+00 E=-1.482363D+01 MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560328 6 N s 147 0.458883 6 N s 155 0.039544 6 N s Vector 4 Occ=2.000000D+00 E=-1.481963D+01 MO Center= -1.0D+00, 1.7D-01, -1.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560311 3 N s 60 0.458891 3 N s 68 0.038052 3 N s Vector 5 Occ=2.000000D+00 E=-1.479206D+01 MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560345 7 N s 176 0.458862 7 N s 184 0.040997 7 N s 188 -0.029096 7 N s Vector 6 Occ=2.000000D+00 E=-1.069533D+01 MO Center= -3.0D-01, -9.7D-01, 7.8D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566484 1 C s 2 0.453219 1 C s 10 0.069647 1 C s 6 0.028124 1 C s Vector 7 Occ=2.000000D+00 E=-1.069096D+01 MO Center= -1.0D-01, 1.2D+00, -1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566500 4 C s 89 0.453287 4 C s 97 0.068687 4 C s 93 0.026729 4 C s Vector 8 Occ=2.000000D+00 E=-1.260501D+00 MO Center= -4.7D-01, -1.4D+00, 8.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.404528 2 O s 39 0.249287 2 O s 6 0.212196 1 C s 64 0.153566 3 N s 180 0.142627 7 N s 31 -0.138054 2 O s 151 0.128664 6 N s 10 0.097851 1 C s 93 0.091756 4 C s 2 -0.088548 1 C s Vector 9 Occ=2.000000D+00 E=-1.209738D+00 MO Center= -1.2D-01, 1.6D-01, -2.7D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.273603 2 O s 151 -0.229326 6 N s 122 -0.226299 5 O s 93 -0.210255 4 C s 39 0.198714 2 O s 126 -0.173242 5 O s 64 -0.164022 3 N s 180 -0.129471 7 N s 97 -0.095252 4 C s 31 -0.093475 2 O s Vector 10 Occ=2.000000D+00 E=-1.147927D+00 MO Center= -2.8D-02, 1.2D+00, -8.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.395485 5 O s 126 0.263539 5 O s 180 -0.198830 7 N s 151 -0.164975 6 N s 118 -0.136216 5 O s 35 0.126420 2 O s 93 0.113887 4 C s 95 0.113815 4 C py 91 0.096609 4 C py 6 -0.089792 1 C s Vector 11 Occ=2.000000D+00 E=-1.047852D+00 MO Center= -3.3D-01, 1.2D-01, -3.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.418947 3 N s 151 -0.235416 6 N s 68 0.183952 3 N s 180 -0.173598 7 N s 60 -0.144019 3 N s 155 -0.123218 6 N s 184 -0.096667 7 N s 59 -0.092782 3 N s 147 0.082903 6 N s 6 0.075039 1 C s Vector 12 Occ=2.000000D+00 E=-9.399585D-01 MO Center= 5.3D-01, 2.1D-03, 9.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.301598 6 N s 180 -0.297720 7 N s 6 -0.216690 1 C s 122 -0.139414 5 O s 155 0.138991 6 N s 93 0.135650 4 C s 184 -0.119896 7 N s 35 0.112565 2 O s 147 -0.101282 6 N s 176 0.100444 7 N s Vector 13 Occ=2.000000D+00 E=-7.756145D-01 MO Center= -2.0D-01, -3.9D-01, 3.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.213167 4 C s 37 -0.178496 2 O py 66 0.154149 3 N py 152 -0.140262 6 N px 6 -0.136773 1 C s 7 0.129949 1 C px 33 -0.120209 2 O py 41 -0.117436 2 O py 225 -0.116640 10 H s 151 -0.114951 6 N s Vector 14 Occ=2.000000D+00 E=-7.558290D-01 MO Center= -3.0D-01, -1.6D-01, 7.5D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.237769 1 C s 180 -0.167755 7 N s 65 0.156372 3 N px 93 0.152132 4 C s 215 -0.144520 9 H s 37 0.141594 2 O py 64 -0.139440 3 N s 152 -0.129283 6 N px 68 -0.113725 3 N s 153 0.113936 6 N py Vector 15 Occ=2.000000D+00 E=-6.629048D-01 MO Center= -2.9D-01, -4.3D-01, 2.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.198182 1 C py 66 -0.157720 3 N py 93 -0.150019 4 C s 182 0.146513 7 N py 153 -0.142159 6 N py 37 -0.129871 2 O py 4 0.128529 1 C py 65 0.128677 3 N px 126 0.123053 5 O s 215 -0.119820 9 H s Vector 16 Occ=2.000000D+00 E=-6.348254D-01 MO Center= -1.2D-01, -6.4D-01, 7.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.213003 2 O py 153 -0.163190 6 N py 66 0.145511 3 N py 33 0.143178 2 O py 41 0.141910 2 O py 205 -0.133666 8 H s 8 -0.124055 1 C py 93 0.113367 4 C s 94 -0.113108 4 C px 149 -0.106993 6 N py Vector 17 Occ=2.000000D+00 E=-6.021817D-01 MO Center= -6.0D-03, 2.5D-01, -8.1D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.191740 6 N px 65 0.174643 3 N px 225 0.141945 10 H s 215 -0.132150 9 H s 94 -0.128803 4 C px 148 0.128968 6 N px 9 -0.123929 1 C pz 96 -0.119331 4 C pz 61 0.116475 3 N px 67 -0.101531 3 N pz Vector 18 Occ=2.000000D+00 E=-5.905331D-01 MO Center= -8.2D-02, 5.3D-02, 1.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.145820 6 N px 94 -0.144109 4 C px 9 0.143172 1 C pz 67 0.140153 3 N pz 65 0.133466 3 N px 38 0.130703 2 O pz 154 0.122091 6 N pz 42 0.111969 2 O pz 71 0.111409 3 N pz 183 0.110238 7 N pz Vector 19 Occ=2.000000D+00 E=-5.336143D-01 MO Center= -5.0D-01, 8.0D-01, -1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.266705 5 O s 124 0.254476 5 O py 36 0.217503 2 O px 122 0.208371 5 O s 120 0.180259 5 O py 95 -0.176824 4 C py 40 0.169024 2 O px 128 0.162115 5 O py 32 0.148305 2 O px 93 -0.147030 4 C s Vector 20 Occ=2.000000D+00 E=-5.119976D-01 MO Center= -4.1D-01, -4.2D-01, -5.8D-04, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.292932 2 O pz 42 0.255494 2 O pz 34 0.195865 2 O pz 96 -0.177248 4 C pz 125 -0.140239 5 O pz 154 -0.125293 6 N pz 129 -0.120261 5 O pz 92 -0.111887 4 C pz 9 0.107281 1 C pz 158 -0.106616 6 N pz Vector 21 Occ=2.000000D+00 E=-5.111039D-01 MO Center= -4.5D-01, -3.6D-01, 1.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.272944 2 O px 40 0.215301 2 O px 39 -0.192874 2 O s 32 0.185824 2 O px 124 -0.172412 5 O py 126 -0.141363 5 O s 95 0.125685 4 C py 35 -0.124968 2 O s 122 -0.124891 5 O s 120 -0.122702 5 O py Vector 22 Occ=2.000000D+00 E=-4.297915D-01 MO Center= 2.1D-01, 4.0D-01, 3.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.222630 5 O pz 183 -0.222393 7 N pz 129 0.188582 5 O pz 154 -0.183894 6 N pz 187 -0.183031 7 N pz 38 0.157689 2 O pz 158 -0.155373 6 N pz 121 0.149068 5 O pz 42 0.144761 2 O pz 179 -0.144053 7 N pz Vector 23 Occ=2.000000D+00 E=-4.260094D-01 MO Center= 7.8D-01, -3.0D-01, 1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.254313 7 N px 180 0.252637 7 N s 185 0.215412 7 N px 184 0.212430 7 N s 177 0.178486 7 N px 182 -0.173566 7 N py 186 -0.152684 7 N py 6 -0.140925 1 C s 123 0.132507 5 O px 151 -0.128970 6 N s Vector 24 Occ=2.000000D+00 E=-3.944954D-01 MO Center= -5.2D-01, 9.3D-02, -7.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.324371 3 N pz 71 0.299338 3 N pz 63 0.208516 3 N pz 154 -0.173566 6 N pz 38 -0.172455 2 O pz 42 -0.162172 2 O pz 158 -0.159831 6 N pz 125 -0.131923 5 O pz 34 -0.115365 2 O pz 129 -0.114613 5 O pz Vector 25 Occ=2.000000D+00 E=-3.573003D-01 MO Center= -1.2D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.362222 5 O px 127 0.329372 5 O px 119 0.245862 5 O px 184 -0.146497 7 N s 159 -0.144271 6 N s 112 0.142800 4 C dxy 66 0.128280 3 N py 182 0.108431 7 N py 153 -0.094307 6 N py 152 0.090111 6 N px Vector 26 Occ=2.000000D+00 E=-2.907203D-01 MO Center= 3.1D-01, 2.9D-01, 5.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.245327 6 N pz 154 0.236406 6 N pz 183 -0.228482 7 N pz 187 -0.224974 7 N pz 125 -0.213974 5 O pz 129 -0.198526 5 O pz 9 -0.164134 1 C pz 13 -0.155805 1 C pz 150 0.154407 6 N pz 179 -0.150526 7 N pz Vector 27 Occ=0.000000D+00 E=-1.160217D-02 MO Center= -6.9D-01, -2.3D+00, 2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.837856 4 C s 207 -1.715452 8 H s 188 1.536478 7 N s 16 -1.475868 1 C py 14 -1.424665 1 C s 72 1.233602 3 N s 217 -0.967321 9 H s 103 -0.607991 4 C py 73 -0.447083 3 N px 227 -0.446601 10 H s Vector 28 Occ=0.000000D+00 E= 6.607350D-03 MO Center= 2.8D-01, -3.9D-01, 9.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.595981 8 H s 227 -1.481246 10 H s 217 -1.322361 9 H s 16 1.066625 1 C py 188 0.992195 7 N s 160 0.692945 6 N px 161 0.520605 6 N py 226 -0.516196 10 H s 73 -0.482389 3 N px 130 0.454994 5 O s Vector 29 Occ=0.000000D+00 E= 1.169104D-02 MO Center= 1.9D-01, 4.5D-01, -8.8D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.166466 9 H s 227 -2.157969 10 H s 188 1.941197 7 N s 14 -1.604185 1 C s 101 1.534374 4 C s 160 1.501782 6 N px 73 1.465777 3 N px 159 -1.448671 6 N s 16 -0.955504 1 C py 216 0.722616 9 H s Vector 30 Occ=0.000000D+00 E= 4.138236D-02 MO Center= -2.7D-01, -3.9D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.585062 1 C pz 73 0.981035 3 N px 104 0.969866 4 C pz 160 0.738055 6 N px 75 -0.650681 3 N pz 216 0.568319 9 H s 72 0.539456 3 N s 101 -0.521382 4 C s 16 0.455733 1 C py 10 -0.444727 1 C s Vector 31 Occ=0.000000D+00 E= 5.149100D-02 MO Center= -1.2D-01, -1.7D-02, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.340129 1 C s 101 5.004942 4 C s 72 -3.402589 3 N s 188 -3.121709 7 N s 97 1.891141 4 C s 10 1.823025 1 C s 217 -1.644266 9 H s 227 -1.589941 10 H s 159 -1.496248 6 N s 130 -1.401564 5 O s Vector 32 Occ=0.000000D+00 E= 5.985290D-02 MO Center= -1.1D+00, 8.8D-01, -1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -3.688811 4 C py 101 3.596368 4 C s 16 -2.989884 1 C py 159 -2.666706 6 N s 72 -2.337030 3 N s 15 -2.297300 1 C px 130 2.165697 5 O s 43 -2.079756 2 O s 207 -1.923936 8 H s 10 1.429489 1 C s Vector 33 Occ=0.000000D+00 E= 6.224252D-02 MO Center= 3.9D-01, -3.7D-01, 1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.970824 7 N s 15 -4.340012 1 C px 159 -2.794004 6 N s 72 -2.183485 3 N s 16 2.062120 1 C py 101 1.748970 4 C s 102 1.715702 4 C px 217 -1.620263 9 H s 130 -1.528522 5 O s 207 1.297741 8 H s Vector 34 Occ=0.000000D+00 E= 7.004190D-02 MO Center= 2.0D-01, -4.0D-01, 2.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.061385 4 C s 14 0.808075 1 C s 72 -0.776097 3 N s 13 -0.673959 1 C pz 159 -0.588273 6 N s 191 0.545089 7 N pz 187 0.369310 7 N pz 217 -0.362640 9 H s 97 0.339640 4 C s 9 -0.324332 1 C pz Vector 35 Occ=0.000000D+00 E= 8.360147D-02 MO Center= -3.5D-01, 3.6D-01, -6.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.024749 1 C pz 104 -1.701106 4 C pz 160 -0.865309 6 N px 159 0.789395 6 N s 191 -0.739068 7 N pz 101 -0.731603 4 C s 100 0.473346 4 C pz 226 0.459528 10 H s 73 -0.452906 3 N px 75 -0.412359 3 N pz Vector 36 Occ=0.000000D+00 E= 9.115519D-02 MO Center= -2.7D-01, 9.2D-01, -1.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.882561 4 C pz 17 -0.983366 1 C pz 162 -0.782920 6 N pz 159 0.725980 6 N s 133 -0.665871 5 O pz 14 0.657808 1 C s 188 -0.623738 7 N s 100 0.548339 4 C pz 191 0.541787 7 N pz 103 0.538575 4 C py Vector 37 Occ=0.000000D+00 E= 9.649139D-02 MO Center= 8.4D-03, -7.8D-01, 1.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.134935 7 N s 72 6.719556 3 N s 14 5.195158 1 C s 159 4.514882 6 N s 16 -4.446021 1 C py 101 -3.781966 4 C s 207 -3.707435 8 H s 103 3.458953 4 C py 43 -3.054848 2 O s 102 2.954335 4 C px Vector 38 Occ=0.000000D+00 E= 1.089498D-01 MO Center= -1.5D-01, 9.4D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.506590 6 N s 14 8.392875 1 C s 101 -7.717865 4 C s 102 -6.470330 4 C px 72 -3.467321 3 N s 227 3.095123 10 H s 217 -3.068396 9 H s 103 3.046342 4 C py 188 -2.668266 7 N s 15 -2.393468 1 C px Vector 39 Occ=0.000000D+00 E= 1.178208D-01 MO Center= 8.5D-02, -9.8D-01, 1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.193349 4 C s 14 -17.397381 1 C s 188 11.913297 7 N s 16 -10.617991 1 C py 159 -8.560814 6 N s 103 -7.792837 4 C py 207 -3.215043 8 H s 74 -2.789891 3 N py 190 2.721122 7 N py 43 -2.603728 2 O s Vector 40 Occ=0.000000D+00 E= 1.364255D-01 MO Center= 1.2D-01, 1.5D-01, 3.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.141944 1 C s 75 -1.372875 3 N pz 16 1.231420 1 C py 97 1.208957 4 C s 72 -1.124927 3 N s 10 0.983729 1 C s 162 0.967943 6 N pz 101 -0.872273 4 C s 217 -0.735119 9 H s 73 -0.663328 3 N px Vector 41 Occ=0.000000D+00 E= 1.390359D-01 MO Center= -2.5D+00, 1.9D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.801365 6 N s 14 9.371681 1 C s 101 -7.484406 4 C s 16 7.380271 1 C py 188 -6.208571 7 N s 73 -6.008719 3 N px 217 -4.886107 9 H s 72 -4.669373 3 N s 103 3.461432 4 C py 160 -2.920515 6 N px Vector 42 Occ=0.000000D+00 E= 1.442784D-01 MO Center= 1.0D+00, 4.4D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.795686 7 N s 159 -7.115380 6 N s 14 6.685688 1 C s 161 5.326351 6 N py 101 -3.984813 4 C s 190 3.995280 7 N py 160 3.448576 6 N px 72 2.590090 3 N s 227 -2.388280 10 H s 74 1.849441 3 N py Vector 43 Occ=0.000000D+00 E= 1.534066D-01 MO Center= 1.7D+00, 5.4D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.754887 7 N s 159 -6.389826 6 N s 160 -4.429442 6 N px 190 3.973467 7 N py 227 3.474641 10 H s 73 -3.372347 3 N px 101 -3.265533 4 C s 161 2.404115 6 N py 97 -1.875652 4 C s 216 -1.797192 9 H s Vector 44 Occ=0.000000D+00 E= 1.727989D-01 MO Center= -3.8D-01, -1.2D+00, 3.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.910422 4 C s 16 -12.244725 1 C py 14 -9.655190 1 C s 159 -6.665258 6 N s 10 5.272978 1 C s 103 -5.163625 4 C py 188 4.702446 7 N s 207 -4.040400 8 H s 190 3.684600 7 N py 160 -2.542925 6 N px Vector 45 Occ=0.000000D+00 E= 1.855060D-01 MO Center= 3.7D-01, -5.3D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -3.537498 4 C s 97 3.318675 4 C s 15 2.639147 1 C px 188 2.533225 7 N s 189 -2.376564 7 N px 103 2.284809 4 C py 160 2.092329 6 N px 72 2.053987 3 N s 190 2.032907 7 N py 43 1.971305 2 O s Vector 46 Occ=0.000000D+00 E= 2.001053D-01 MO Center= -1.6D-01, 5.0D-01, 7.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 7.062357 4 C s 72 -4.312852 3 N s 159 -2.648518 6 N s 16 -2.573643 1 C py 97 2.489816 4 C s 75 -2.129768 3 N pz 104 1.886889 4 C pz 162 -1.839883 6 N pz 103 -1.704053 4 C py 14 -1.422397 1 C s Vector 47 Occ=0.000000D+00 E= 2.006665D-01 MO Center= 8.6D-02, -1.4D-01, -6.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.888327 4 C s 159 -7.163463 6 N s 16 -6.564631 1 C py 72 -6.291812 3 N s 14 -6.001110 1 C s 103 -4.644916 4 C py 97 4.517110 4 C s 188 2.232266 7 N s 74 -1.842268 3 N py 73 -1.662513 3 N px Vector 48 Occ=0.000000D+00 E= 2.077657D-01 MO Center= 6.5D-01, -8.1D-01, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.788672 7 N pz 162 -2.152267 6 N pz 101 1.600194 4 C s 14 -1.506540 1 C s 16 -1.306829 1 C py 17 -1.006535 1 C pz 75 0.855782 3 N pz 46 -0.690947 2 O pz 189 -0.625867 7 N px 159 0.615526 6 N s Vector 49 Occ=0.000000D+00 E= 2.181226D-01 MO Center= 1.4D-01, -1.1D+00, 6.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.662666 1 C s 72 -8.761592 3 N s 16 5.865797 1 C py 188 -4.147139 7 N s 10 4.024535 1 C s 97 3.777513 4 C s 101 -3.223545 4 C s 206 2.964425 8 H s 159 -2.799122 6 N s 43 -1.892270 2 O s Vector 50 Occ=0.000000D+00 E= 2.296598D-01 MO Center= -5.0D-01, 9.9D-02, -3.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.271932 1 C s 16 5.366514 1 C py 74 5.376373 3 N py 15 -3.822478 1 C px 102 3.524366 4 C px 101 -3.204767 4 C s 190 -3.026802 7 N py 160 2.824341 6 N px 159 -2.440043 6 N s 161 -2.297159 6 N py Vector 51 Occ=0.000000D+00 E= 2.423386D-01 MO Center= -1.8D-01, -4.7D-01, -6.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.813035 6 N s 101 -10.926676 4 C s 14 8.188004 1 C s 72 -7.886719 3 N s 16 6.868062 1 C py 190 -6.019227 7 N py 188 -4.542662 7 N s 74 4.078329 3 N py 15 -3.714343 1 C px 226 -3.489443 10 H s Vector 52 Occ=0.000000D+00 E= 2.483238D-01 MO Center= -1.7D-01, -9.2D-01, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.964342 1 C s 16 8.424361 1 C py 101 -8.442367 4 C s 72 -5.990998 3 N s 161 5.999332 6 N py 10 5.872182 1 C s 188 5.595235 7 N s 159 -3.336670 6 N s 73 -3.006721 3 N px 97 2.682633 4 C s Vector 53 Occ=0.000000D+00 E= 2.504478D-01 MO Center= -5.7D-01, -1.1D+00, 4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.877182 6 N s 188 -3.276690 7 N s 17 2.546726 1 C pz 101 -2.285333 4 C s 161 -2.047627 6 N py 190 -1.985956 7 N py 46 -1.969613 2 O pz 191 -1.543668 7 N pz 15 -1.376376 1 C px 75 -1.339504 3 N pz Vector 54 Occ=0.000000D+00 E= 2.704519D-01 MO Center= -5.5D-02, 2.4D-01, -8.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.973992 1 C s 159 6.407968 6 N s 188 -6.141938 7 N s 73 -4.624727 3 N px 216 -4.159556 9 H s 10 3.723606 1 C s 226 -3.717302 10 H s 74 3.684823 3 N py 101 -2.847411 4 C s 97 2.354452 4 C s Vector 55 Occ=0.000000D+00 E= 2.823973D-01 MO Center= -2.9D-02, 2.5D-01, -7.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -10.878015 7 N s 14 10.308179 1 C s 101 -8.952571 4 C s 226 4.530625 10 H s 74 4.179537 3 N py 160 -4.131031 6 N px 73 4.070872 3 N px 43 -3.997910 2 O s 216 3.799357 9 H s 161 -3.598203 6 N py Vector 56 Occ=0.000000D+00 E= 2.931137D-01 MO Center= -2.0D-02, -1.3D-02, 7.9D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.846957 7 N s 72 -11.888511 3 N s 161 8.876476 6 N py 159 -8.531554 6 N s 216 6.408364 9 H s 73 5.765953 3 N px 101 -4.997777 4 C s 190 4.911797 7 N py 102 -4.686642 4 C px 14 4.307426 1 C s Vector 57 Occ=0.000000D+00 E= 3.039485D-01 MO Center= -5.8D-01, -4.3D-01, -5.5D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.356771 6 N s 188 -6.264472 7 N s 72 5.300096 3 N s 101 -4.285553 4 C s 160 -3.732112 6 N px 16 -2.752581 1 C py 45 -2.621492 2 O py 206 -2.360384 8 H s 189 2.264791 7 N px 130 -2.244711 5 O s Vector 58 Occ=0.000000D+00 E= 3.176815D-01 MO Center= 1.7D-01, 4.5D-01, -9.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.713703 7 N s 159 -15.127704 6 N s 190 8.543194 7 N py 101 -6.978409 4 C s 14 5.634806 1 C s 206 4.056331 8 H s 103 3.822713 4 C py 161 3.676968 6 N py 160 -3.338172 6 N px 97 -3.315584 4 C s Vector 59 Occ=0.000000D+00 E= 3.206409D-01 MO Center= -3.3D-01, 1.7D+00, -5.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.975319 7 N s 159 -5.045607 6 N s 104 -3.116806 4 C pz 133 2.511662 5 O pz 190 2.365127 7 N py 17 2.222471 1 C pz 46 -1.330686 2 O pz 191 -1.322028 7 N pz 160 -1.162531 6 N px 162 1.150551 6 N pz Vector 60 Occ=0.000000D+00 E= 3.312966D-01 MO Center= -1.2D-01, 3.2D-01, -2.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -13.295736 4 C s 14 13.149525 1 C s 72 9.958739 3 N s 188 -9.366246 7 N s 73 8.453205 3 N px 103 5.853619 4 C py 160 5.566251 6 N px 97 -4.429154 4 C s 226 -4.192265 10 H s 216 4.146013 9 H s Vector 61 Occ=0.000000D+00 E= 3.386068D-01 MO Center= -9.1D-02, 1.5D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 25.336747 6 N s 188 -21.314957 7 N s 14 7.991084 1 C s 101 -7.900133 4 C s 190 -7.459881 7 N py 161 -6.692201 6 N py 103 4.346792 4 C py 160 4.294901 6 N px 102 -4.245015 4 C px 226 -3.874917 10 H s Vector 62 Occ=0.000000D+00 E= 3.452431D-01 MO Center= 2.1D-01, 1.4D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 31.890808 6 N s 188 -26.458880 7 N s 14 18.737042 1 C s 101 -18.640655 4 C s 103 9.304148 4 C py 16 8.389851 1 C py 161 -7.474429 6 N py 190 -7.436185 7 N py 160 -7.021154 6 N px 97 -5.454268 4 C s Vector 63 Occ=0.000000D+00 E= 3.638090D-01 MO Center= 8.7D-02, 3.9D-01, -1.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 27.749357 6 N s 188 -22.444083 7 N s 101 -20.017888 4 C s 14 17.721766 1 C s 16 15.009983 1 C py 72 -11.186318 3 N s 190 -10.377066 7 N py 161 -8.538021 6 N py 103 7.589077 4 C py 130 6.856125 5 O s Vector 64 Occ=0.000000D+00 E= 3.760013D-01 MO Center= -3.5D-01, -1.1D+00, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -13.411554 7 N s 43 12.520063 2 O s 101 -8.504889 4 C s 159 7.260228 6 N s 97 -5.729402 4 C s 16 5.489784 1 C py 160 -5.259958 6 N px 74 4.003149 3 N py 161 -3.299986 6 N py 189 3.169079 7 N px Vector 65 Occ=0.000000D+00 E= 3.847205D-01 MO Center= -1.1D-01, -4.7D-01, 8.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.038508 4 C s 16 -10.370877 1 C py 159 -9.697809 6 N s 188 9.343896 7 N s 14 -7.888105 1 C s 190 6.568647 7 N py 160 -6.098687 6 N px 43 -6.004526 2 O s 103 -5.917858 4 C py 10 5.233175 1 C s Vector 66 Occ=0.000000D+00 E= 4.032934D-01 MO Center= -6.2D-01, 1.2D+00, -1.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.009553 5 O s 188 -9.839476 7 N s 74 -6.501018 3 N py 161 -5.088131 6 N py 159 4.651337 6 N s 97 -4.366426 4 C s 132 -4.237830 5 O py 190 -3.015630 7 N py 45 -2.980510 2 O py 101 -2.942556 4 C s Vector 67 Occ=0.000000D+00 E= 4.745642D-01 MO Center= -5.1D-01, -5.3D-02, -8.0D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.383154 6 N s 101 -7.366614 4 C s 216 -6.082409 9 H s 16 4.957489 1 C py 73 -4.616086 3 N px 188 -4.229806 7 N s 130 3.960034 5 O s 14 3.790367 1 C s 12 3.303842 1 C py 226 -3.205396 10 H s Vector 68 Occ=0.000000D+00 E= 5.041592D-01 MO Center= 4.1D-02, 4.4D-01, -3.7D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.301550 6 N s 188 -12.953100 7 N s 97 -11.876761 4 C s 101 -10.288455 4 C s 14 7.845817 1 C s 10 7.253843 1 C s 190 -5.460350 7 N py 130 4.696575 5 O s 161 -3.931625 6 N py 226 -3.913680 10 H s Vector 69 Occ=0.000000D+00 E= 5.214377D-01 MO Center= -2.2D-01, -6.1D-01, 7.3D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.451979 6 N s 10 5.391507 1 C s 97 -4.767784 4 C s 188 -3.992357 7 N s 206 -3.391179 8 H s 16 -3.024676 1 C py 101 2.470460 4 C s 130 2.467686 5 O s 190 -2.268949 7 N py 43 -2.201951 2 O s Vector 70 Occ=0.000000D+00 E= 5.466924D-01 MO Center= -1.5D-01, -2.9D-01, 1.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.704479 1 C s 188 -5.656192 7 N s 159 3.094300 6 N s 72 2.833194 3 N s 43 -2.566976 2 O s 160 2.041886 6 N px 14 1.768203 1 C s 6 -1.675191 1 C s 190 -1.592243 7 N py 13 1.550065 1 C pz Vector 71 Occ=0.000000D+00 E= 5.588723D-01 MO Center= -1.9D-02, -5.3D-01, -6.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 19.180115 1 C s 97 13.590783 4 C s 72 -6.529016 3 N s 101 6.078292 4 C s 14 6.010032 1 C s 6 -4.975090 1 C s 73 -4.758998 3 N px 184 -4.275515 7 N s 43 -4.028769 2 O s 188 -3.842777 7 N s Vector 72 Occ=0.000000D+00 E= 5.799823D-01 MO Center= -3.0D-01, -1.3D+00, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -12.095786 3 N s 10 11.384138 1 C s 14 9.307611 1 C s 68 -5.855920 3 N s 16 5.696083 1 C py 206 5.582434 8 H s 74 4.785596 3 N py 12 4.433517 1 C py 216 3.672631 9 H s 97 3.528801 4 C s Vector 73 Occ=0.000000D+00 E= 6.004864D-01 MO Center= -2.5D-01, 9.4D-02, -2.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.164719 7 N s 159 -3.367535 6 N s 10 -3.195892 1 C s 97 2.867627 4 C s 14 -2.305153 1 C s 72 1.799123 3 N s 190 1.691362 7 N py 100 -1.671827 4 C pz 101 1.662657 4 C s 68 1.456703 3 N s Vector 74 Occ=0.000000D+00 E= 6.076735D-01 MO Center= 5.3D-01, -5.6D-02, 1.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.879337 3 N s 188 8.581596 7 N s 68 6.798777 3 N s 14 -6.639801 1 C s 16 -5.493029 1 C py 99 5.444047 4 C py 130 -4.945622 5 O s 190 4.852817 7 N py 226 -4.480573 10 H s 101 4.428868 4 C s Vector 75 Occ=0.000000D+00 E= 6.267320D-01 MO Center= -1.1D-01, -5.5D-01, 2.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.351609 4 C s 188 5.305935 7 N s 159 -5.134220 6 N s 10 -4.753555 1 C s 160 3.216671 6 N px 43 2.161494 2 O s 101 1.964053 4 C s 226 -1.955214 10 H s 93 -1.881985 4 C s 155 -1.798584 6 N s Vector 76 Occ=0.000000D+00 E= 6.324491D-01 MO Center= -8.3D-02, -3.8D-01, 2.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.168015 4 C s 159 -8.712385 6 N s 188 7.700050 7 N s 10 -7.245106 1 C s 99 -5.695555 4 C py 43 5.367125 2 O s 155 -4.679900 6 N s 68 -4.543350 3 N s 72 -4.322149 3 N s 160 4.338916 6 N px Vector 77 Occ=0.000000D+00 E= 6.566196D-01 MO Center= -2.6D-01, 7.2D-01, -9.1D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.904871 6 N s 216 7.276166 9 H s 72 -5.826990 3 N s 73 5.796695 3 N px 226 -5.455343 10 H s 102 -5.199657 4 C px 101 -4.758847 4 C s 97 -4.422870 4 C s 10 -4.184760 1 C s 161 4.083616 6 N py Vector 78 Occ=0.000000D+00 E= 6.636115D-01 MO Center= 6.0D-02, -2.2D-01, 1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.180996 4 C s 11 -6.160169 1 C px 72 -5.845190 3 N s 184 4.999501 7 N s 188 3.151857 7 N s 43 -2.968163 2 O s 93 -2.928247 4 C s 39 -2.668910 2 O s 189 -2.586991 7 N px 98 2.329579 4 C px Vector 79 Occ=0.000000D+00 E= 6.938776D-01 MO Center= -1.4D-01, -4.0D-01, 2.5D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.402530 3 N s 159 -2.844274 6 N s 98 2.059119 4 C px 102 1.830942 4 C px 161 -1.420083 6 N py 226 1.331648 10 H s 100 -1.158527 4 C pz 216 -1.044507 9 H s 74 1.018323 3 N py 162 0.945606 6 N pz Vector 80 Occ=0.000000D+00 E= 7.216968D-01 MO Center= -5.3D-01, 5.6D-01, -6.1D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.570500 3 N s 155 -4.966471 6 N s 101 -4.233922 4 C s 73 3.873772 3 N px 12 -3.846849 1 C py 98 3.665443 4 C px 69 3.546449 3 N px 184 -3.211378 7 N s 10 -3.166785 1 C s 97 -3.083145 4 C s Vector 81 Occ=0.000000D+00 E= 7.246367D-01 MO Center= 8.0D-02, 2.7D-01, -1.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.518648 4 C s 12 2.697847 1 C py 14 -2.604543 1 C s 155 2.322936 6 N s 72 -2.238665 3 N s 73 -2.212374 3 N px 159 2.160847 6 N s 216 -1.985490 9 H s 43 1.879605 2 O s 190 -1.796947 7 N py Vector 82 Occ=0.000000D+00 E= 7.328805D-01 MO Center= -3.3D-02, -1.1D-01, 2.5D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.568391 1 C s 101 -11.240644 4 C s 99 -7.885604 4 C py 130 6.496641 5 O s 16 4.878985 1 C py 184 4.303084 7 N s 72 -4.044894 3 N s 97 -3.786688 4 C s 126 3.559425 5 O s 103 3.044034 4 C py Vector 83 Occ=0.000000D+00 E= 7.351038D-01 MO Center= -2.0D-01, 9.4D-01, -2.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.106631 4 C s 98 -5.309094 4 C px 10 4.946035 1 C s 130 -4.889562 5 O s 101 4.460021 4 C s 72 -4.218464 3 N s 160 -4.034261 6 N px 226 3.186562 10 H s 43 -3.081932 2 O s 184 3.038501 7 N s Vector 84 Occ=0.000000D+00 E= 7.716014D-01 MO Center= 1.8D-01, 5.0D-01, 1.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.952076 6 N s 155 -4.500457 6 N s 101 -3.851446 4 C s 160 -2.798822 6 N px 188 2.473405 7 N s 68 -2.372325 3 N s 11 -2.041606 1 C px 72 -1.685681 3 N s 151 1.656164 6 N s 73 -1.543255 3 N px Vector 85 Occ=0.000000D+00 E= 7.750402D-01 MO Center= 4.2D-01, 2.0D-01, -9.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.212067 6 N s 155 -5.772014 6 N s 101 -4.551981 4 C s 68 -3.502967 3 N s 72 -3.444640 3 N s 73 -2.929731 3 N px 160 -2.843641 6 N px 11 -2.723207 1 C px 151 2.006465 6 N s 98 -1.989603 4 C px Vector 86 Occ=0.000000D+00 E= 8.205705D-01 MO Center= 6.0D-01, 5.8D-02, 7.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.385475 4 C s 188 9.400095 7 N s 159 -8.057214 6 N s 10 6.304470 1 C s 68 -5.691261 3 N s 43 -5.537439 2 O s 161 4.654918 6 N py 160 4.298279 6 N px 226 -4.273537 10 H s 156 3.492071 6 N px Vector 87 Occ=0.000000D+00 E= 8.294232D-01 MO Center= -1.5D-01, 8.0D-02, 3.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.030348 3 N s 72 -7.523137 3 N s 97 -5.367381 4 C s 160 -5.139206 6 N px 159 4.904607 6 N s 184 -4.624869 7 N s 155 -3.911758 6 N s 226 3.851784 10 H s 73 -3.606448 3 N px 101 -3.460278 4 C s Vector 88 Occ=0.000000D+00 E= 8.364204D-01 MO Center= 6.4D-02, 4.2D-02, -2.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.674997 3 N s 184 6.593908 7 N s 68 -6.228372 3 N s 10 -5.427370 1 C s 73 4.964186 3 N px 188 -4.955176 7 N s 155 4.400025 6 N s 97 -3.134664 4 C s 216 3.122041 9 H s 160 3.001508 6 N px Vector 89 Occ=0.000000D+00 E= 8.435638D-01 MO Center= 7.7D-01, -5.2D-01, 1.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.581950 7 N s 159 17.690270 6 N s 10 10.182244 1 C s 14 8.946692 1 C s 101 -7.548482 4 C s 160 -4.042504 6 N px 68 -4.016419 3 N s 99 3.665068 4 C py 155 -3.452064 6 N s 130 -3.343131 5 O s Vector 90 Occ=0.000000D+00 E= 8.575734D-01 MO Center= 6.6D-01, -1.2D-01, 1.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.284761 6 N s 188 -6.563283 7 N s 101 -3.332006 4 C s 155 -3.029772 6 N s 97 -2.717761 4 C s 160 -2.700599 6 N px 14 2.678914 1 C s 161 -2.059715 6 N py 72 -1.699598 3 N s 43 1.543893 2 O s Vector 91 Occ=0.000000D+00 E= 8.610840D-01 MO Center= -5.3D-01, -6.2D-01, 1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.208845 7 N s 159 -10.831666 6 N s 101 9.631240 4 C s 68 -9.357376 3 N s 14 -8.622407 1 C s 184 -6.846571 7 N s 10 6.074920 1 C s 16 -4.738448 1 C py 12 4.439985 1 C py 190 4.106915 7 N py Vector 92 Occ=0.000000D+00 E= 8.689974D-01 MO Center= -2.8D-01, -9.4D-01, 3.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.136031 3 N s 184 1.427970 7 N s 10 -1.200696 1 C s 159 1.128823 6 N s 26 1.061640 1 C dxz 14 1.010726 1 C s 69 1.005735 3 N px 72 -1.006604 3 N s 97 -0.890914 4 C s 101 -0.845955 4 C s Vector 93 Occ=0.000000D+00 E= 9.217977D-01 MO Center= 1.6D-01, -5.0D-01, 1.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.728426 6 N s 159 -10.230896 6 N s 101 8.861732 4 C s 16 -7.489178 1 C py 43 -7.502462 2 O s 14 -7.164958 1 C s 188 5.906750 7 N s 97 -5.824579 4 C s 72 4.873931 3 N s 184 -4.877792 7 N s Vector 94 Occ=0.000000D+00 E= 9.468619D-01 MO Center= -1.4D-01, -1.3D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.081745 7 N s 10 -8.745731 1 C s 155 -6.235020 6 N s 11 -6.074031 1 C px 68 5.962714 3 N s 12 -4.494835 1 C py 43 -3.966212 2 O s 185 -3.940247 7 N px 98 3.590533 4 C px 188 -3.469637 7 N s Vector 95 Occ=0.000000D+00 E= 9.583400D-01 MO Center= 4.8D-02, -1.7D-01, 1.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.209710 7 N s 188 -4.619621 7 N s 155 -4.251991 6 N s 43 -3.854295 2 O s 11 -3.497396 1 C px 12 -3.153766 1 C py 130 2.995134 5 O s 159 2.998755 6 N s 97 -2.503415 4 C s 10 -2.480193 1 C s Vector 96 Occ=0.000000D+00 E= 9.707542D-01 MO Center= 6.8D-01, -1.7D-01, 1.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.783107 6 N s 188 -17.749132 7 N s 155 -10.362277 6 N s 10 7.568765 1 C s 14 7.427664 1 C s 99 -7.406921 4 C py 101 -6.995133 4 C s 190 -6.740444 7 N py 130 6.280504 5 O s 68 -5.834685 3 N s Vector 97 Occ=0.000000D+00 E= 1.009424D+00 MO Center= -3.3D-01, -7.1D-01, 8.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.497130 7 N s 10 6.916724 1 C s 69 -5.478498 3 N px 97 5.078692 4 C s 68 -4.015048 3 N s 99 -3.918721 4 C py 39 -3.401624 2 O s 11 3.325910 1 C px 155 -3.090093 6 N s 159 -2.996024 6 N s Vector 98 Occ=0.000000D+00 E= 1.030402D+00 MO Center= -5.1D-02, 1.6D-01, 3.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.521236 3 N s 28 -1.296699 1 C dyz 71 1.216858 3 N pz 97 -1.216316 4 C s 156 -1.175363 6 N px 158 0.985842 6 N pz 99 0.829148 4 C py 115 -0.828869 4 C dyz 39 0.760718 2 O s 159 0.736056 6 N s Vector 99 Occ=0.000000D+00 E= 1.063575D+00 MO Center= 2.1D-02, 1.5D-01, 2.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.583707 2 O s 101 -5.299642 4 C s 126 -4.598989 5 O s 97 -4.551930 4 C s 99 4.498028 4 C py 39 -4.267230 2 O s 16 3.464062 1 C py 93 3.139464 4 C s 155 3.080382 6 N s 14 3.045779 1 C s Vector 100 Occ=0.000000D+00 E= 1.071969D+00 MO Center= -1.1D-01, 4.8D-01, 2.3D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.794941 5 O s 43 5.447909 2 O s 99 -5.404954 4 C py 188 -3.530462 7 N s 126 3.088588 5 O s 128 -2.968868 5 O py 160 2.669343 6 N px 12 2.461025 1 C py 226 -2.334436 10 H s 69 -2.293145 3 N px Vector 101 Occ=0.000000D+00 E= 1.090365D+00 MO Center= -3.9D-01, 3.0D-02, -7.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.744542 7 N s 188 4.470573 7 N s 97 4.430827 4 C s 159 -4.274332 6 N s 68 -4.179285 3 N s 99 -3.720898 4 C py 156 3.557150 6 N px 11 -3.466775 1 C px 101 3.429663 4 C s 155 -2.692503 6 N s Vector 102 Occ=0.000000D+00 E= 1.101449D+00 MO Center= -7.3D-01, -7.8D-01, -9.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.448243 7 N s 101 7.213873 4 C s 159 -6.496260 6 N s 184 5.734331 7 N s 43 -5.518664 2 O s 14 -5.394908 1 C s 16 -5.143697 1 C py 11 -4.290813 1 C px 68 -3.291185 3 N s 156 3.122857 6 N px Vector 103 Occ=0.000000D+00 E= 1.113791D+00 MO Center= -4.5D-01, -3.0D-01, -4.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.225412 7 N s 10 -7.150624 1 C s 101 -4.849269 4 C s 69 4.605216 3 N px 97 4.397741 4 C s 14 4.038367 1 C s 16 3.401017 1 C py 185 -2.827985 7 N px 103 2.599344 4 C py 11 -2.558016 1 C px Vector 104 Occ=0.000000D+00 E= 1.152354D+00 MO Center= -7.5D-01, -1.3D+00, 8.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.877564 2 O pz 71 1.378653 3 N pz 17 1.230694 1 C pz 46 -1.186966 2 O pz 115 0.985803 4 C dyz 100 -0.839378 4 C pz 188 0.805336 7 N s 39 0.777318 2 O s 26 0.736384 1 C dxz 68 0.638758 3 N s Vector 105 Occ=0.000000D+00 E= 1.181535D+00 MO Center= -4.7D-01, 7.3D-01, -7.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.287464 2 O s 184 -6.622770 7 N s 11 4.645272 1 C px 126 4.115771 5 O s 130 -3.708593 5 O s 12 3.403776 1 C py 14 2.205379 1 C s 155 2.212886 6 N s 72 2.056769 3 N s 226 -2.044761 10 H s Vector 106 Occ=0.000000D+00 E= 1.199505D+00 MO Center= -3.5D-01, -9.9D-02, -6.0D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.082837 4 C s 68 -12.510093 3 N s 155 -8.468363 6 N s 184 7.435354 7 N s 11 -6.346674 1 C px 72 -5.404932 3 N s 99 -5.235324 4 C py 69 -4.768420 3 N px 156 4.318890 6 N px 12 3.292759 1 C py Vector 107 Occ=0.000000D+00 E= 1.216321D+00 MO Center= -4.1D-02, 8.0D-01, 1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.539977 1 C s 184 -4.361438 7 N s 157 -2.660227 6 N py 99 2.056183 4 C py 188 -1.935397 7 N s 6 -1.922095 1 C s 155 1.842479 6 N s 29 -1.680055 1 C dzz 97 -1.542425 4 C s 74 1.509878 3 N py Vector 108 Occ=0.000000D+00 E= 1.224683D+00 MO Center= -2.0D-01, 1.3D+00, -2.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.047225 1 C s 68 -3.972030 3 N s 97 3.462675 4 C s 12 1.928248 1 C py 14 1.894440 1 C s 72 -1.860923 3 N s 157 -1.860740 6 N py 6 -1.582213 1 C s 156 1.570391 6 N px 29 -1.532149 1 C dzz Vector 109 Occ=0.000000D+00 E= 1.247089D+00 MO Center= 8.7D-02, 1.3D+00, -5.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.941232 7 N s 10 3.623723 1 C s 14 3.030794 1 C s 68 -2.962860 3 N s 159 2.709394 6 N s 184 2.709050 7 N s 101 -2.621242 4 C s 126 2.616781 5 O s 157 2.459120 6 N py 39 -2.379273 2 O s Vector 110 Occ=0.000000D+00 E= 1.258333D+00 MO Center= -1.5D-02, 7.5D-01, -6.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.977747 1 C s 97 3.025723 4 C s 72 -2.815135 3 N s 101 2.570313 4 C s 157 -2.135758 6 N py 155 -1.956755 6 N s 126 -1.891525 5 O s 127 -1.729942 5 O px 12 1.620317 1 C py 6 -1.575823 1 C s Vector 111 Occ=0.000000D+00 E= 1.304241D+00 MO Center= -6.3D-01, -5.3D-02, -1.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.785680 2 O s 97 8.997263 4 C s 159 -8.842629 6 N s 126 -8.759292 5 O s 188 7.509241 7 N s 12 6.865160 1 C py 10 -5.795797 1 C s 184 -5.741905 7 N s 11 5.571139 1 C px 68 -5.279365 3 N s Vector 112 Occ=0.000000D+00 E= 1.330389D+00 MO Center= -1.2D-01, -1.8D-01, -6.4D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.323626 4 C s 12 -10.311748 1 C py 10 -10.249952 1 C s 39 -8.098949 2 O s 159 -6.359030 6 N s 68 6.201608 3 N s 188 6.182605 7 N s 70 -5.143547 3 N py 72 3.917978 3 N s 93 -3.638221 4 C s Vector 113 Occ=0.000000D+00 E= 1.349851D+00 MO Center= 2.4D-01, 1.1D-01, 8.7D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.709865 7 N s 10 8.598030 1 C s 157 6.705748 6 N py 159 6.132146 6 N s 126 5.217597 5 O s 99 -5.138851 4 C py 155 -4.273143 6 N s 188 -3.675257 7 N s 186 3.248436 7 N py 68 -3.179798 3 N s Vector 114 Occ=0.000000D+00 E= 1.372368D+00 MO Center= 3.2D-01, 1.1D-01, 8.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.801380 7 N s 97 -4.182577 4 C s 157 3.950068 6 N py 12 -3.676571 1 C py 98 -3.617553 4 C px 159 3.406725 6 N s 69 2.375238 3 N px 70 -2.261868 3 N py 39 -2.199777 2 O s 186 1.975515 7 N py Vector 115 Occ=0.000000D+00 E= 1.415971D+00 MO Center= -2.2D-01, -1.5D+00, 1.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.610762 1 C s 39 6.506641 2 O s 97 4.525021 4 C s 6 -4.288277 1 C s 11 4.029480 1 C px 184 -3.988419 7 N s 27 -3.370517 1 C dyy 101 3.297259 4 C s 24 -3.063486 1 C dxx 99 -2.996978 4 C py Vector 116 Occ=0.000000D+00 E= 1.426542D+00 MO Center= -4.4D-01, -2.0D-01, -8.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.912021 1 C s 97 5.184136 4 C s 99 5.061173 4 C py 126 -4.356072 5 O s 68 4.185615 3 N s 101 3.880984 4 C s 6 -3.360567 1 C s 43 -3.365535 2 O s 130 -3.266831 5 O s 159 -3.135589 6 N s Vector 117 Occ=0.000000D+00 E= 1.436579D+00 MO Center= -1.4D-01, 6.2D-01, -2.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 8.180284 4 C py 97 7.139124 4 C s 126 -6.979176 5 O s 10 6.227979 1 C s 155 5.738333 6 N s 130 -4.600084 5 O s 69 4.446661 3 N px 184 -4.280292 7 N s 216 4.144922 9 H s 226 -3.982081 10 H s Vector 118 Occ=0.000000D+00 E= 1.457440D+00 MO Center= -3.1D-01, 3.3D-01, 1.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 7.430178 4 C py 10 6.687790 1 C s 126 -5.781962 5 O s 68 5.492851 3 N s 130 -3.129263 5 O s 72 3.045832 3 N s 156 -2.546094 6 N px 216 -2.487073 9 H s 226 2.301024 10 H s 188 -2.275798 7 N s Vector 119 Occ=0.000000D+00 E= 1.508165D+00 MO Center= -3.1D-01, 1.8D-01, -4.0D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.534285 5 O s 155 -8.798413 6 N s 99 -8.453431 4 C py 184 8.062207 7 N s 159 -6.801213 6 N s 98 4.039194 4 C px 156 3.285439 6 N px 11 -2.892882 1 C px 12 -2.835544 1 C py 128 -2.773677 5 O py Vector 120 Occ=0.000000D+00 E= 1.527462D+00 MO Center= 9.6D-02, 1.2D-01, 6.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.311021 4 C s 93 -4.487248 4 C s 72 -4.450412 3 N s 101 4.246819 4 C s 156 -4.023787 6 N px 114 -3.674855 4 C dyy 10 3.557368 1 C s 111 -3.485518 4 C dxx 98 -3.406954 4 C px 157 3.162844 6 N py Vector 121 Occ=0.000000D+00 E= 1.560626D+00 MO Center= -1.9D-01, 4.6D-01, 2.1D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.328525 6 N s 126 6.942847 5 O s 70 5.834489 3 N py 101 5.484037 4 C s 188 5.258810 7 N s 11 -4.579690 1 C px 93 -4.530661 4 C s 39 -4.219160 2 O s 97 4.168582 4 C s 111 -3.740350 4 C dxx Vector 122 Occ=0.000000D+00 E= 1.578320D+00 MO Center= -3.4D-01, 2.1D-01, -1.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.533954 4 C s 159 -5.478316 6 N s 126 5.073029 5 O s 101 4.782333 4 C s 188 4.777374 7 N s 70 4.157199 3 N py 99 -4.071058 4 C py 14 -3.818468 1 C s 93 -3.756188 4 C s 155 -3.379971 6 N s Vector 123 Occ=0.000000D+00 E= 1.580496D+00 MO Center= -9.3D-02, -2.3D-01, -1.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.519750 4 C s 10 11.586028 1 C s 68 -10.546164 3 N s 72 -8.988199 3 N s 99 -7.632301 4 C py 69 -6.349598 3 N px 14 5.057989 1 C s 155 -4.732005 6 N s 156 4.305775 6 N px 126 3.625283 5 O s Vector 124 Occ=0.000000D+00 E= 1.585375D+00 MO Center= 2.5D-01, -3.1D-01, 4.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.220709 4 C s 68 -5.859424 3 N s 99 -5.535475 4 C py 155 -4.545633 6 N s 72 -3.915509 3 N s 69 -3.851431 3 N px 156 3.853568 6 N px 10 3.117231 1 C s 126 2.522763 5 O s 14 2.266171 1 C s Vector 125 Occ=0.000000D+00 E= 1.605262D+00 MO Center= 1.2D-01, 4.0D-01, -4.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.853515 4 C s 99 -7.379018 4 C py 155 -6.876962 6 N s 156 6.891167 6 N px 126 5.955291 5 O s 188 5.206022 7 N s 159 -4.974182 6 N s 10 -4.935293 1 C s 160 4.820502 6 N px 225 -4.626013 10 H s Vector 126 Occ=0.000000D+00 E= 1.644853D+00 MO Center= 5.9D-02, 6.7D-03, 3.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.079023 3 N s 155 -5.938433 6 N s 184 -5.825129 7 N s 69 5.064735 3 N px 11 3.911190 1 C px 126 -3.777531 5 O s 156 3.549707 6 N px 188 -3.163951 7 N s 215 3.163324 9 H s 99 3.069670 4 C py Vector 127 Occ=0.000000D+00 E= 1.719833D+00 MO Center= 6.1D-01, 1.1D-01, 9.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 1.548360 7 N dyz 68 1.498662 3 N s 99 1.504877 4 C py 173 1.487508 6 N dyz 97 -1.476366 4 C s 184 -1.449156 7 N s 155 1.430545 6 N s 126 -1.409196 5 O s 171 1.352363 6 N dxz 187 1.276319 7 N pz Vector 128 Occ=0.000000D+00 E= 1.745069D+00 MO Center= -1.5D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.093189 3 N s 12 -6.374783 1 C py 69 5.434064 3 N px 10 -4.135909 1 C s 39 -4.126085 2 O s 184 4.043538 7 N s 72 3.511455 3 N s 156 -3.309914 6 N px 155 3.058974 6 N s 215 2.834374 9 H s Vector 129 Occ=0.000000D+00 E= 1.827997D+00 MO Center= 1.7D-01, 2.8D-01, 2.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.429193 3 N s 97 -8.006417 4 C s 10 -5.167200 1 C s 159 4.500275 6 N s 70 -3.264516 3 N py 155 3.086186 6 N s 98 -3.043699 4 C px 184 2.996141 7 N s 69 2.591257 3 N px 188 -2.593706 7 N s Vector 130 Occ=0.000000D+00 E= 1.849504D+00 MO Center= -5.1D-01, -2.5D-01, -1.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.246737 4 C s 155 -1.234108 6 N s 113 -1.199276 4 C dxz 55 1.163788 2 O dxz 184 1.147567 7 N s 142 1.076378 5 O dxz 26 -0.778605 1 C dxz 68 -0.763769 3 N s 57 -0.721072 2 O dyz 71 -0.670886 3 N pz Vector 131 Occ=0.000000D+00 E= 1.883678D+00 MO Center= 1.0D-02, 3.7D-02, 2.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.352244 7 N s 10 -9.462687 1 C s 68 6.124011 3 N s 14 -5.860501 1 C s 69 5.112861 3 N px 101 4.992664 4 C s 11 -4.927314 1 C px 185 -4.005828 7 N px 12 -3.981541 1 C py 72 3.892823 3 N s Vector 132 Occ=0.000000D+00 E= 1.935860D+00 MO Center= 3.1D-01, -4.9D-01, 1.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.154245 7 N s 155 -8.419241 6 N s 186 5.885259 7 N py 157 5.180592 6 N py 97 4.589071 4 C s 68 -4.429803 3 N s 99 -4.445933 4 C py 10 -4.311746 1 C s 180 -3.617447 7 N s 14 3.428403 1 C s Vector 133 Occ=0.000000D+00 E= 1.956682D+00 MO Center= -1.3D-01, 1.3D-01, 2.5D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.234329 3 N s 155 4.394398 6 N s 184 3.047824 7 N s 87 -2.807178 3 N dzz 12 -2.772875 1 C py 72 -2.634713 3 N s 97 -2.267707 4 C s 215 -2.265193 9 H s 64 -2.198731 3 N s 27 -2.036990 1 C dyy Vector 134 Occ=0.000000D+00 E= 2.011571D+00 MO Center= 2.2D-01, -1.3D-02, 3.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -11.305801 7 N s 155 10.852941 6 N s 11 5.515693 1 C px 185 4.639677 7 N px 68 3.619429 3 N s 98 -3.060135 4 C px 156 -2.963899 6 N px 97 -2.289424 4 C s 10 2.224556 1 C s 24 2.145791 1 C dxx Vector 135 Occ=0.000000D+00 E= 2.022130D+00 MO Center= -1.3D-01, -1.1D-01, 1.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.534026 6 N s 68 2.762151 3 N s 188 -2.576334 7 N s 155 -2.203991 6 N s 113 1.454467 4 C dxz 186 1.443058 7 N py 26 -1.403701 1 C dxz 72 -1.349016 3 N s 86 1.314971 3 N dyz 157 1.301272 6 N py Vector 136 Occ=0.000000D+00 E= 2.030912D+00 MO Center= 4.1D-01, 1.6D-01, 7.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 17.043730 6 N s 159 -13.206963 6 N s 188 7.756637 7 N s 68 -6.590561 3 N s 101 5.709961 4 C s 72 4.622757 3 N s 14 -4.185119 1 C s 184 -4.008578 7 N s 225 -3.960785 10 H s 161 3.650382 6 N py Vector 137 Occ=0.000000D+00 E= 2.049986D+00 MO Center= -5.1D-01, -1.0D+00, 2.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.280167 6 N s 159 -2.814471 6 N s 28 2.281327 1 C dyz 57 1.689757 2 O dyz 184 1.617967 7 N s 188 1.514681 7 N s 160 1.398911 6 N px 73 1.386296 3 N px 26 1.372596 1 C dxz 84 -1.329523 3 N dxz Vector 138 Occ=0.000000D+00 E= 2.112179D+00 MO Center= 1.6D-01, -4.0D-01, 7.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.842509 3 N s 10 -4.879390 1 C s 99 3.635390 4 C py 157 -3.265935 6 N py 186 -2.934875 7 N py 159 -2.805850 6 N s 184 2.799378 7 N s 201 -2.687334 7 N dyy 185 -2.630997 7 N px 155 2.505147 6 N s Vector 139 Occ=0.000000D+00 E= 2.145715D+00 MO Center= -2.5D-02, 2.3D-02, 2.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.672091 9 H s 72 5.690323 3 N s 159 5.498526 6 N s 39 -5.453088 2 O s 188 -5.321297 7 N s 225 4.620693 10 H s 114 4.496477 4 C dyy 126 -3.780978 5 O s 82 -3.759175 3 N dxx 184 3.623720 7 N s Vector 140 Occ=0.000000D+00 E= 2.174583D+00 MO Center= -2.0D-01, -4.8D-01, 1.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.584143 2 O s 184 5.559824 7 N s 114 4.461747 4 C dyy 205 -4.431248 8 H s 225 3.475718 10 H s 68 3.295184 3 N s 40 3.167508 2 O px 27 -2.996039 1 C dyy 25 -2.724682 1 C dxy 126 -2.704581 5 O s Vector 141 Occ=0.000000D+00 E= 2.209397D+00 MO Center= 2.2D-01, -7.5D-01, 1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.690244 7 N s 188 -8.215255 7 N s 155 -6.469519 6 N s 159 4.285545 6 N s 25 3.983951 1 C dxy 68 -3.921021 3 N s 180 -3.642311 7 N s 14 3.502477 1 C s 203 -3.003028 7 N dzz 198 -2.907220 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.228671D+00 MO Center= -1.6D-01, 1.5D+00, -6.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 3.018146 4 C dyz 144 2.034892 5 O dyz 155 1.771449 6 N s 184 -1.664422 7 N s 129 -1.295025 5 O pz 159 -1.233696 6 N s 225 -1.026811 10 H s 12 1.010403 1 C py 171 -0.897158 6 N dxz 101 0.773992 4 C s Vector 143 Occ=0.000000D+00 E= 2.243919D+00 MO Center= 3.4D-01, -1.6D-01, 9.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.620995 7 N s 184 -5.177141 7 N s 215 3.164330 9 H s 14 -3.075471 1 C s 130 -2.612557 5 O s 12 -2.535932 1 C py 43 -2.520323 2 O s 225 2.442407 10 H s 159 -2.343757 6 N s 99 2.188321 4 C py Vector 144 Occ=0.000000D+00 E= 2.380490D+00 MO Center= 1.0D-01, 4.7D-01, -4.9D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.120089 6 N s 225 -4.832391 10 H s 215 4.526927 9 H s 188 -4.368310 7 N s 72 -4.176428 3 N s 155 -4.077110 6 N s 112 3.773197 4 C dxy 169 3.771930 6 N dxx 82 -3.628873 3 N dxx 151 3.285449 6 N s Vector 145 Occ=0.000000D+00 E= 2.396118D+00 MO Center= -4.1D-01, -9.8D-01, 4.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 5.606453 8 H s 159 5.377596 6 N s 155 -5.143887 6 N s 39 -4.929629 2 O s 188 -4.084088 7 N s 68 -3.158761 3 N s 215 -3.160991 9 H s 70 2.854739 3 N py 69 -2.624586 3 N px 10 2.574670 1 C s Vector 146 Occ=0.000000D+00 E= 2.543136D+00 MO Center= -2.4D-01, -1.0D+00, 9.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.631521 2 O s 12 4.051480 1 C py 225 -3.798020 10 H s 41 3.421795 2 O py 156 2.641528 6 N px 11 2.571318 1 C px 27 -2.491569 1 C dyy 157 2.475897 6 N py 6 -2.439438 1 C s 40 2.367501 2 O px Vector 147 Occ=0.000000D+00 E= 2.596864D+00 MO Center= -4.2D-01, -1.2D+00, 7.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.155223 2 O s 25 -4.129363 1 C dxy 12 3.073392 1 C py 184 2.209827 7 N s 14 2.179876 1 C s 205 -2.187549 8 H s 41 2.069220 2 O py 24 -1.977175 1 C dxx 68 -1.808563 3 N s 6 -1.702673 1 C s Vector 148 Occ=0.000000D+00 E= 2.668192D+00 MO Center= 4.2D-02, 1.3D+00, -7.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.123059 4 C dxy 159 -3.740801 6 N s 188 2.989188 7 N s 25 2.949006 1 C dxy 126 2.659099 5 O s 14 -2.310704 1 C s 101 2.257673 4 C s 155 2.268889 6 N s 39 -2.003142 2 O s 172 -1.862078 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.714856D+00 MO Center= -2.6D-01, 1.9D+00, -1.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.056528 5 O s 99 -7.451245 4 C py 128 -6.238457 5 O py 39 -6.079381 2 O s 184 4.990908 7 N s 93 -4.638277 4 C s 12 -4.563805 1 C py 155 -4.516122 6 N s 114 -4.132075 4 C dyy 97 -3.418325 4 C s Vector 150 Occ=0.000000D+00 E= 2.807390D+00 MO Center= -6.3D-01, -1.8D+00, 1.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.549241 4 C s 68 -4.536892 3 N s 14 -4.380499 1 C s 16 -4.199454 1 C py 39 3.484011 2 O s 43 -3.464453 2 O s 188 2.903775 7 N s 10 2.831233 1 C s 72 2.478324 3 N s 159 -2.394920 6 N s Vector 151 Occ=0.000000D+00 E= 2.888999D+00 MO Center= -2.6D-01, -6.5D-01, 5.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.719462 1 C pz 5 -1.209375 1 C pz 73 -0.892203 3 N px 160 -0.876901 6 N px 10 0.713913 1 C s 226 0.716886 10 H s 216 -0.704159 9 H s 96 0.675405 4 C pz 13 -0.670462 1 C pz 69 -0.604365 3 N px Vector 152 Occ=0.000000D+00 E= 2.912867D+00 MO Center= -1.7D-01, 8.4D-01, -7.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.741206 4 C pz 92 -1.186737 4 C pz 100 -0.827542 4 C pz 9 -0.707456 1 C pz 160 -0.638240 6 N px 144 0.615954 5 O dyz 73 -0.528489 3 N px 5 0.477176 1 C pz 226 0.472130 10 H s 115 0.427266 4 C dyz Vector 153 Occ=0.000000D+00 E= 3.071595D+00 MO Center= -1.7D-02, 5.2D-01, -2.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 4.666491 3 N px 184 4.688059 7 N s 215 4.596265 9 H s 225 -4.488470 10 H s 159 -4.009262 6 N s 156 3.844605 6 N px 188 2.565447 7 N s 72 2.337498 3 N s 11 -2.309909 1 C px 101 2.176354 4 C s Vector 154 Occ=0.000000D+00 E= 3.196552D+00 MO Center= -5.7D-01, 5.7D-01, -1.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.372323 5 O s 39 5.247626 2 O s 43 -3.259086 2 O s 143 -2.178100 5 O dyy 99 -2.149810 4 C py 140 -2.047263 5 O dxx 145 -2.031354 5 O dzz 130 -1.862620 5 O s 184 -1.780001 7 N s 155 -1.735996 6 N s Vector 155 Occ=0.000000D+00 E= 3.227976D+00 MO Center= -5.2D-01, -1.3D-01, -3.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.489715 5 O s 39 -6.376128 2 O s 12 -3.177965 1 C py 159 2.617898 6 N s 69 2.207655 3 N px 114 -2.191852 4 C dyy 188 -2.127047 7 N s 72 2.090497 3 N s 53 1.871969 2 O dxx 93 -1.877880 4 C s Vector 156 Occ=0.000000D+00 E= 3.247095D+00 MO Center= -2.5D-01, 3.4D-02, -1.8D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.390516 5 O s 39 -2.763041 2 O s 99 -2.616667 4 C py 69 -2.221005 3 N px 72 -2.198845 3 N s 155 -2.114320 6 N s 184 2.006193 7 N s 68 -1.795178 3 N s 114 1.615375 4 C dyy 14 1.603407 1 C s Vector 157 Occ=0.000000D+00 E= 3.274963D+00 MO Center= -1.5D-01, 1.5D-01, 7.8D-04, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.579935 7 N s 126 5.515998 5 O s 39 -4.941630 2 O s 99 -4.794156 4 C py 155 -4.188946 6 N s 72 -3.439480 3 N s 68 -3.175554 3 N s 69 -3.053543 3 N px 156 2.756656 6 N px 157 2.766984 6 N py Vector 158 Occ=0.000000D+00 E= 3.286186D+00 MO Center= -2.4D-01, 8.4D-02, -2.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.473174 3 N px 215 1.314250 9 H s 22 -1.277200 1 C dyz 107 -1.002023 4 C dxz 28 0.891030 1 C dyz 72 0.697117 3 N s 225 -0.669917 10 H s 156 0.619345 6 N px 113 0.610942 4 C dxz 126 0.609230 5 O s Vector 159 Occ=0.000000D+00 E= 3.335167D+00 MO Center= -1.9D-01, 4.2D-01, -3.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.236095 7 N s 39 -1.974088 2 O s 155 -1.711487 6 N s 11 -1.497003 1 C px 99 -1.428795 4 C py 107 1.329548 4 C dxz 126 1.327738 5 O s 157 1.240194 6 N py 113 -1.152721 4 C dxz 68 -1.130588 3 N s Vector 160 Occ=0.000000D+00 E= 3.400448D+00 MO Center= -2.8D-01, 4.6D-01, -5.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.372154 4 C s 68 -3.837316 3 N s 155 -3.217723 6 N s 99 -3.128334 4 C py 184 2.931979 7 N s 10 -2.298555 1 C s 11 -1.980855 1 C px 159 -1.538837 6 N s 130 1.481018 5 O s 95 1.443454 4 C py Vector 161 Occ=0.000000D+00 E= 3.442157D+00 MO Center= -1.7D-01, 5.1D-01, -3.6D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.510593 4 C dyz 115 -1.322732 4 C dyz 22 0.944039 1 C dyz 28 -0.943296 1 C dyz 184 0.894092 7 N s 10 -0.857124 1 C s 26 -0.791018 1 C dxz 126 0.710663 5 O s 99 -0.657875 4 C py 20 0.587012 1 C dxz Vector 162 Occ=0.000000D+00 E= 3.446166D+00 MO Center= -1.2D-01, -1.1D-01, 2.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.568309 7 N s 10 4.172905 1 C s 126 -3.550276 5 O s 155 3.115750 6 N s 159 -2.022619 6 N s 11 1.977342 1 C px 39 1.935414 2 O s 99 1.850625 4 C py 101 1.698710 4 C s 12 1.609611 1 C py Vector 163 Occ=0.000000D+00 E= 3.464723D+00 MO Center= -2.6D-01, 2.5D-01, -3.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.617198 6 N s 97 -3.227712 4 C s 156 -2.492345 6 N px 10 -2.015564 1 C s 98 -1.694998 4 C px 112 1.688510 4 C dxy 225 1.669440 10 H s 39 -1.552025 2 O s 25 1.464806 1 C dxy 99 1.420892 4 C py Vector 164 Occ=0.000000D+00 E= 3.530967D+00 MO Center= -2.3D-01, 4.6D-01, -4.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.909602 3 N s 97 -2.787163 4 C s 112 -2.547932 4 C dxy 69 2.384119 3 N px 94 2.096045 4 C px 99 2.104697 4 C py 98 2.066574 4 C px 70 1.764232 3 N py 27 -1.621851 1 C dyy 72 1.499239 3 N s Vector 165 Occ=0.000000D+00 E= 3.571104D+00 MO Center= 1.1D-02, 1.8D-01, 1.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.891568 3 N s 155 3.797321 6 N s 69 3.220332 3 N px 10 -3.068506 1 C s 215 2.843626 9 H s 126 -2.638211 5 O s 68 2.604765 3 N s 99 2.264973 4 C py 112 -2.107590 4 C dxy 225 -1.971133 10 H s Vector 166 Occ=0.000000D+00 E= 3.617129D+00 MO Center= -1.5D-01, -3.2D-01, 3.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.261115 1 C s 97 -3.316613 4 C s 70 2.902580 3 N py 99 2.140317 4 C py 215 1.955410 9 H s 7 -1.607615 1 C px 184 1.612235 7 N s 12 1.515088 1 C py 69 1.474975 3 N px 29 -1.315893 1 C dzz Vector 167 Occ=0.000000D+00 E= 3.665774D+00 MO Center= 6.4D-02, -2.0D-01, 6.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.345425 2 O s 184 -5.282920 7 N s 159 4.338093 6 N s 126 -3.839552 5 O s 188 -3.705768 7 N s 10 3.544816 1 C s 155 3.514496 6 N s 25 -3.360981 1 C dxy 12 3.304317 1 C py 185 2.441244 7 N px Vector 168 Occ=0.000000D+00 E= 3.675983D+00 MO Center= 1.1D-01, 1.2D-01, 2.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.174964 1 C s 184 -3.218707 7 N s 188 -2.655055 7 N s 159 2.520998 6 N s 39 2.225805 2 O s 126 -2.087570 5 O s 155 2.057774 6 N s 12 1.812667 1 C py 99 1.399992 4 C py 185 1.374242 7 N px Vector 169 Occ=0.000000D+00 E= 3.698177D+00 MO Center= -3.2D-01, 2.6D-02, -3.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.218660 2 O s 10 -2.708918 1 C s 126 2.133415 5 O s 8 2.001809 1 C py 25 -1.693662 1 C dxy 95 -1.658887 4 C py 215 1.614194 9 H s 68 -1.584137 3 N s 97 -1.418390 4 C s 85 -1.317383 3 N dyy Vector 170 Occ=0.000000D+00 E= 3.756883D+00 MO Center= -2.9D-01, -2.6D+00, 2.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.196603 8 H pz 213 -0.705426 8 H pz 26 0.545114 1 C dxz 69 -0.358343 3 N px 215 -0.347338 9 H s 25 0.341857 1 C dxy 46 0.315505 2 O pz 17 -0.302213 1 C pz 191 0.296537 7 N pz 57 0.293601 2 O dyz Vector 171 Occ=0.000000D+00 E= 3.791070D+00 MO Center= -1.6D-01, 3.5D-01, -2.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -2.095954 6 N s 97 2.028522 4 C s 99 -1.487222 4 C py 159 -1.428320 6 N s 126 1.361191 5 O s 156 1.364779 6 N px 184 1.215000 7 N s 25 1.077547 1 C dxy 68 -0.972821 3 N s 10 0.842505 1 C s Vector 172 Occ=0.000000D+00 E= 3.835078D+00 MO Center= -3.0D-01, 3.5D-02, -1.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.563613 3 N s 99 4.523214 4 C py 97 -4.418311 4 C s 69 4.023524 3 N px 126 -3.990406 5 O s 155 3.940971 6 N s 10 -3.550485 1 C s 72 3.348625 3 N s 156 -2.326661 6 N px 12 -2.251913 1 C py Vector 173 Occ=0.000000D+00 E= 3.927016D+00 MO Center= 3.3D-01, 3.7D-01, 2.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.521650 7 N s 97 2.855964 4 C s 39 -2.829101 2 O s 12 -2.260298 1 C py 10 -2.224379 1 C s 188 2.033816 7 N s 111 -1.820706 4 C dxx 93 -1.653707 4 C s 112 -1.649965 4 C dxy 68 1.625061 3 N s Vector 174 Occ=0.000000D+00 E= 3.963573D+00 MO Center= 1.0D+00, -1.8D-01, 1.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.243528 4 C s 99 -1.688331 4 C py 155 -1.537499 6 N s 126 1.271938 5 O s 156 1.220216 6 N px 68 -1.127645 3 N s 183 -1.109283 7 N pz 72 -1.056773 3 N s 69 -1.015400 3 N px 157 1.017853 6 N py Vector 175 Occ=0.000000D+00 E= 4.035294D+00 MO Center= -3.6D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.450414 3 N s 184 -3.108834 7 N s 155 2.817446 6 N s 99 2.155796 4 C py 11 2.013020 1 C px 70 -1.955415 3 N py 12 -1.929899 1 C py 188 -1.804407 7 N s 69 1.682055 3 N px 97 -1.477880 4 C s Vector 176 Occ=0.000000D+00 E= 4.052011D+00 MO Center= -4.1D-01, 1.5D-01, -2.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.717262 3 N s 25 1.663327 1 C dxy 39 -1.547145 2 O s 216 1.434984 9 H s 73 1.361914 3 N px 69 1.193128 3 N px 12 -1.160414 1 C py 71 1.092466 3 N pz 226 -0.987109 10 H s 97 -0.895751 4 C s Vector 177 Occ=0.000000D+00 E= 4.072312D+00 MO Center= -4.1D-01, -1.5D-01, -1.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.351612 1 C dxy 10 2.037089 1 C s 68 -1.913891 3 N s 97 1.728521 4 C s 155 -1.509081 6 N s 39 -1.378967 2 O s 99 -1.333776 4 C py 226 -1.321194 10 H s 72 -1.300111 3 N s 156 1.235562 6 N px Vector 178 Occ=0.000000D+00 E= 4.099742D+00 MO Center= 8.0D-01, 1.6D-01, 1.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.575770 3 N s 155 1.522472 6 N s 156 -1.383237 6 N px 12 -1.371749 1 C py 98 -1.326495 4 C px 99 1.272388 4 C py 158 -1.257266 6 N pz 39 -1.247363 2 O s 126 -1.148522 5 O s 154 1.071994 6 N pz Vector 179 Occ=0.000000D+00 E= 4.127044D+00 MO Center= 2.7D-01, 1.3D-01, 3.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.264348 7 N s 157 2.664966 6 N py 39 -2.145731 2 O s 12 -1.915938 1 C py 98 -1.825346 4 C px 70 -1.446948 3 N py 186 1.378845 7 N py 25 1.282853 1 C dxy 82 -1.226797 3 N dxx 188 1.202060 7 N s Vector 180 Occ=0.000000D+00 E= 4.173385D+00 MO Center= -4.5D-01, -9.3D-01, 6.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.878822 3 N s 99 3.874115 4 C py 184 -3.469995 7 N s 155 3.411440 6 N s 159 3.268183 6 N s 126 -3.167761 5 O s 97 -2.971459 4 C s 188 -2.571948 7 N s 72 2.133408 3 N s 11 1.866631 1 C px Vector 181 Occ=0.000000D+00 E= 4.220645D+00 MO Center= 4.4D-01, 1.6D-01, 7.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.812751 6 N s 68 3.281460 3 N s 184 2.112161 7 N s 93 -2.076206 4 C s 114 -2.013773 4 C dyy 111 -1.921790 4 C dxx 69 1.876945 3 N px 156 -1.885662 6 N px 101 1.875726 4 C s 159 -1.818677 6 N s Vector 182 Occ=0.000000D+00 E= 4.313810D+00 MO Center= 3.2D-02, -4.1D-01, 8.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.233329 3 N s 97 -3.748825 4 C s 69 2.839010 3 N px 70 -2.446752 3 N py 11 2.401851 1 C px 155 2.363317 6 N s 39 2.276004 2 O s 10 -2.105838 1 C s 72 1.983870 3 N s 98 -1.877648 4 C px Vector 183 Occ=0.000000D+00 E= 4.323263D+00 MO Center= -4.4D-01, 1.5D-01, -4.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.535461 4 C s 68 -3.927026 3 N s 114 3.131678 4 C dyy 156 3.033108 6 N px 69 -2.888347 3 N px 99 -2.669283 4 C py 155 -2.657668 6 N s 184 -2.138772 7 N s 11 1.916085 1 C px 39 1.706171 2 O s Vector 184 Occ=0.000000D+00 E= 4.868876D+00 MO Center= 1.1D-01, -5.3D-02, 4.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.301522 3 N dyz 184 -0.940218 7 N s 167 0.908500 6 N dyz 86 -0.895443 3 N dyz 196 0.821840 7 N dyz 173 -0.783245 6 N dyz 194 0.724064 7 N dxz 202 -0.689480 7 N dyz 11 0.620456 1 C px 200 -0.567892 7 N dxz Vector 185 Occ=0.000000D+00 E= 4.906390D+00 MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.168176 6 N dxz 167 -1.013538 6 N dyz 194 1.010994 7 N dxz 184 -1.004679 7 N s 171 -0.878385 6 N dxz 155 -0.793671 6 N s 200 -0.744091 7 N dxz 173 0.693379 6 N dyz 69 -0.620981 3 N px 98 0.580903 4 C px Vector 186 Occ=0.000000D+00 E= 4.914410D+00 MO Center= 6.3D-01, -5.7D-01, 1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.593587 7 N s 6 -3.125781 1 C s 24 -2.526895 1 C dxx 27 -2.017045 1 C dyy 185 -1.947226 7 N px 68 -1.863803 3 N s 181 -1.872636 7 N px 7 -1.660621 1 C px 198 1.663033 7 N dxx 10 1.571024 1 C s Vector 187 Occ=0.000000D+00 E= 4.951043D+00 MO Center= 6.3D-01, -6.3D-01, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.573361 7 N dyz 202 -1.213404 7 N dyz 10 -0.929934 1 C s 194 -0.782256 7 N dxz 80 -0.646407 3 N dyz 86 0.642949 3 N dyz 200 0.537510 7 N dxz 28 0.531701 1 C dyz 68 0.498429 3 N s 187 -0.465962 7 N pz Vector 188 Occ=0.000000D+00 E= 4.973976D+00 MO Center= 1.4D-01, 9.9D-02, 3.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.128812 4 C s 10 2.892547 1 C s 155 2.574633 6 N s 184 -2.292773 7 N s 93 1.505600 4 C s 66 -1.319347 3 N py 95 -1.215374 4 C py 157 -1.169558 6 N py 83 -1.154537 3 N dxy 6 -1.136489 1 C s Vector 189 Occ=0.000000D+00 E= 5.002164D+00 MO Center= 1.6D-01, 2.9D-01, 3.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.613687 1 C s 97 -1.208832 4 C s 167 1.148659 6 N dyz 80 -0.986351 3 N dyz 173 -0.951568 6 N dyz 86 0.810697 3 N dyz 155 0.718740 6 N s 84 0.703926 3 N dxz 78 -0.695292 3 N dxz 184 -0.688700 7 N s Vector 190 Occ=0.000000D+00 E= 5.032521D+00 MO Center= -7.3D-01, -7.7D-02, -8.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.525523 3 N dxz 84 -1.409252 3 N dxz 184 -1.201969 7 N s 68 -1.179276 3 N s 10 1.141795 1 C s 69 -0.960034 3 N px 80 -0.697258 3 N dyz 86 0.614783 3 N dyz 215 -0.580592 9 H s 28 0.540097 1 C dyz Vector 191 Occ=0.000000D+00 E= 5.072487D+00 MO Center= 5.9D-01, 2.7D-02, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.364200 6 N dxz 171 -1.274211 6 N dxz 68 -1.259398 3 N s 10 1.247823 1 C s 184 -0.993384 7 N s 200 0.996772 7 N dxz 194 -0.982737 7 N dxz 26 0.667956 1 C dxz 155 -0.655631 6 N s 97 0.651608 4 C s Vector 192 Occ=0.000000D+00 E= 5.091185D+00 MO Center= 1.5D-01, 3.3D-01, 1.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.124345 3 N s 184 3.685309 7 N s 97 -2.542640 4 C s 188 -2.425419 7 N s 157 2.266793 6 N py 159 2.241753 6 N s 10 -2.160093 1 C s 186 1.857744 7 N py 126 1.533801 5 O s 155 -1.518501 6 N s Vector 193 Occ=0.000000D+00 E= 5.109090D+00 MO Center= -7.0D-01, -1.3D+00, 5.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.268369 2 O pz 155 -1.078078 6 N s 34 -1.029007 2 O pz 10 0.859479 1 C s 42 -0.817523 2 O pz 84 -0.705386 3 N dxz 78 0.692196 3 N dxz 188 -0.694571 7 N s 184 -0.666816 7 N s 25 0.572122 1 C dxy Vector 194 Occ=0.000000D+00 E= 5.122264D+00 MO Center= -1.7D-01, 1.8D-01, -2.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.587209 7 N s 10 2.475122 1 C s 155 -1.738447 6 N s 215 1.688713 9 H s 65 1.187820 3 N px 82 -1.067940 3 N dxx 25 0.961398 1 C dxy 97 0.957667 4 C s 69 0.904956 3 N px 6 -0.872596 1 C s Vector 195 Occ=0.000000D+00 E= 5.154609D+00 MO Center= 6.5D-01, 1.1D-01, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.501812 3 N s 170 2.196646 6 N dxy 157 -1.962591 6 N py 155 -1.900888 6 N s 101 -1.754804 4 C s 126 -1.755827 5 O s 14 1.666049 1 C s 39 1.556750 2 O s 98 1.513633 4 C px 93 1.404091 4 C s Vector 196 Occ=0.000000D+00 E= 5.206269D+00 MO Center= -2.7D-01, 2.1D+00, -1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.446543 5 O pz 121 -1.169190 5 O pz 184 -0.890023 7 N s 129 -0.857856 5 O pz 68 -0.764546 3 N s 133 0.496407 5 O pz 104 -0.469120 4 C pz 171 0.463202 6 N dxz 155 0.452427 6 N s 84 -0.407026 3 N dxz Vector 197 Occ=0.000000D+00 E= 5.227839D+00 MO Center= 1.4D-01, 1.2D-01, 2.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.546204 7 N s 68 2.019891 3 N s 126 1.959068 5 O s 12 -1.854707 1 C py 170 -1.838531 6 N dxy 185 -1.741646 7 N px 83 -1.621815 3 N dxy 199 -1.480766 7 N dxy 99 -1.392644 4 C py 6 -1.338793 1 C s Vector 198 Occ=0.000000D+00 E= 5.276180D+00 MO Center= 7.0D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.800241 6 N s 184 -5.744718 7 N s 186 -2.359554 7 N py 39 1.954401 2 O s 12 1.922338 1 C py 159 -1.763254 6 N s 11 1.735178 1 C px 199 1.603600 7 N dxy 193 -1.322554 7 N dxy 97 -1.225583 4 C s Vector 199 Occ=0.000000D+00 E= 5.296747D+00 MO Center= -4.4D-01, -3.9D-02, -4.6D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.724650 6 N s 188 -3.494944 7 N s 101 -3.312521 4 C s 68 -3.157453 3 N s 155 -3.169296 6 N s 83 -2.906119 3 N dxy 14 2.846335 1 C s 99 -2.141875 4 C py 93 2.003980 4 C s 186 1.642447 7 N py Vector 200 Occ=0.000000D+00 E= 5.327524D+00 MO Center= 5.7D-01, 2.0D-01, 9.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.419575 6 N s 184 -2.248674 7 N s 99 1.873089 4 C py 126 -1.435496 5 O s 156 -1.247204 6 N px 130 -1.015921 5 O s 98 -1.007005 4 C px 186 -0.984121 7 N py 170 -0.954554 6 N dxy 112 0.942117 4 C dxy Vector 201 Occ=0.000000D+00 E= 5.392724D+00 MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.115172 7 N s 10 1.938458 1 C s 159 1.577914 6 N s 14 1.354876 1 C s 216 -1.178271 9 H s 6 -1.108563 1 C s 85 1.108088 3 N dyy 101 -1.094465 4 C s 123 -1.076850 5 O px 24 -1.068496 1 C dxx Vector 202 Occ=0.000000D+00 E= 5.592399D+00 MO Center= 7.9D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.578169 7 N s 155 -3.806683 6 N s 159 2.950103 6 N s 188 -2.660225 7 N s 25 2.644217 1 C dxy 180 -1.909527 7 N s 97 -1.765830 4 C s 101 -1.712955 4 C s 225 1.686192 10 H s 203 -1.472042 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.750543D+00 MO Center= 2.7D-02, 3.3D-01, -5.5D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.740166 7 N s 159 -2.624242 6 N s 72 2.444522 3 N s 215 2.456452 9 H s 112 -2.349137 4 C dxy 65 1.755627 3 N px 225 -1.749490 10 H s 152 1.734641 6 N px 69 1.485248 3 N px 68 -1.426997 3 N s Vector 204 Occ=0.000000D+00 E= 5.792951D+00 MO Center= 2.8D-01, 2.2D-01, 4.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.965734 4 C s 114 -1.642553 4 C dyy 126 1.432645 5 O s 156 1.416309 6 N px 99 -1.371613 4 C py 159 -1.189655 6 N s 82 1.140813 3 N dxx 12 1.117322 1 C py 170 1.109376 6 N dxy 226 -1.104962 10 H s Vector 205 Occ=0.000000D+00 E= 5.798015D+00 MO Center= -3.8D-01, -1.0D+00, 6.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.091478 7 N s 112 -2.028415 4 C dxy 68 1.953874 3 N s 69 1.654180 3 N px 10 -1.555686 1 C s 12 -1.543860 1 C py 25 -1.448346 1 C dxy 36 1.432818 2 O px 72 1.401806 3 N s 159 -1.360561 6 N s Vector 206 Occ=0.000000D+00 E= 5.961713D+00 MO Center= -1.4D-01, -5.7D-01, 6.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.597243 6 N s 27 -2.130238 1 C dyy 68 1.712167 3 N s 7 1.619252 1 C px 112 1.454810 4 C dxy 11 1.414483 1 C px 114 -1.411137 4 C dyy 184 -1.403405 7 N s 72 1.333680 3 N s 170 1.332769 6 N dxy Vector 207 Occ=0.000000D+00 E= 5.991305D+00 MO Center= -7.8D-02, 3.3D-01, -2.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.736425 3 N s 215 -3.210690 9 H s 225 2.812362 10 H s 155 -2.413131 6 N s 82 2.121552 3 N dxx 170 -1.704362 6 N dxy 159 1.558290 6 N s 156 -1.520873 6 N px 221 -1.476449 9 H px 72 -1.370479 3 N s Vector 208 Occ=0.000000D+00 E= 6.283456D+00 MO Center= -5.9D-01, -1.4D+00, 8.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.517372 1 C dxy 37 -1.998664 2 O py 8 -1.575429 1 C py 27 1.429997 1 C dyy 54 -1.348579 2 O dxy 93 1.242245 4 C s 7 -1.235043 1 C px 155 -1.202538 6 N s 101 -1.178340 4 C s 33 1.132252 2 O py Vector 209 Occ=0.000000D+00 E= 6.615174D+00 MO Center= -3.0D-01, 1.7D+00, -1.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.522464 4 C dyy 95 2.879660 4 C py 124 2.384778 5 O py 93 2.090291 4 C s 25 -1.770896 1 C dxy 143 -1.705522 5 O dyy 155 -1.671448 6 N s 126 -1.641482 5 O s 112 -1.537976 4 C dxy 128 1.487944 5 O py Vector 210 Occ=0.000000D+00 E= 6.841963D+00 MO Center= -4.3D-01, 1.7D+00, -1.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.692024 5 O dxz 142 -0.880540 5 O dxz 49 0.612449 2 O dxz 113 0.428686 4 C dxz 138 0.399142 5 O dyz 51 -0.377090 2 O dyz 55 -0.361276 2 O dxz 134 -0.258796 5 O dxx 139 0.227531 5 O dzz 57 0.225882 2 O dyz Vector 211 Occ=0.000000D+00 E= 6.864018D+00 MO Center= -8.3D-01, -1.5D+00, 4.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.583558 2 O dxz 55 -0.957259 2 O dxz 136 -0.732788 5 O dxz 51 -0.599106 2 O dyz 142 0.392496 5 O dxz 57 0.374322 2 O dyz 52 0.350874 2 O dzz 26 0.321974 1 C dxz 48 0.288850 2 O dxy 47 -0.286577 2 O dxx Vector 212 Occ=0.000000D+00 E= 6.910468D+00 MO Center= -3.4D-01, 2.4D+00, -2.3D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.420659 4 C dyy 126 -1.003811 5 O s 134 -0.924171 5 O dxx 95 0.888216 4 C py 112 -0.872413 4 C dxy 139 0.867308 5 O dzz 93 0.681171 4 C s 99 0.679081 4 C py 124 0.658863 5 O py 159 0.654507 6 N s Vector 213 Occ=0.000000D+00 E= 6.931433D+00 MO Center= -9.1D-01, -2.1D+00, 8.7D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.788719 2 O dyz 57 -1.209033 2 O dyz 49 0.785564 2 O dxz 28 -0.626609 1 C dyz 55 -0.519344 2 O dxz 26 -0.444918 1 C dxz 42 -0.345511 2 O pz 215 0.295540 9 H s 84 0.237892 3 N dxz 48 -0.228168 2 O dxy Vector 214 Occ=0.000000D+00 E= 7.088041D+00 MO Center= -3.4D-01, 2.4D+00, -2.3D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.920422 5 O dyz 144 -1.427484 5 O dyz 115 -1.029556 4 C dyz 129 0.531535 5 O pz 135 -0.336480 5 O dxy 136 -0.335787 5 O dxz 171 0.268233 6 N dxz 141 0.255859 5 O dxy 142 0.251349 5 O dxz 84 -0.235733 3 N dxz Vector 215 Occ=0.000000D+00 E= 7.181444D+00 MO Center= -9.0D-01, -2.0D+00, 8.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.542500 2 O s 40 1.883429 2 O px 27 -1.649867 1 C dyy 205 -1.596681 8 H s 184 1.423507 7 N s 47 -1.052320 2 O dxx 25 1.034961 1 C dxy 6 -1.019982 1 C s 159 -0.958792 6 N s 58 -0.931904 2 O dzz Vector 216 Occ=0.000000D+00 E= 7.294124D+00 MO Center= -6.9D-01, -4.3D-01, -3.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.123471 2 O s 126 3.101055 5 O s 41 1.476191 2 O py 159 -1.463916 6 N s 128 -1.439765 5 O py 24 -1.357430 1 C dxx 114 -1.283722 4 C dyy 111 -1.264501 4 C dxx 6 -1.155598 1 C s 25 -1.126720 1 C dxy Vector 217 Occ=0.000000D+00 E= 7.308553D+00 MO Center= -3.3D-01, 2.4D+00, -2.3D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.646015 4 C dxy 135 -1.799669 5 O dxy 141 1.714707 5 O dxy 127 -0.992979 5 O px 184 -0.892397 7 N s 151 0.678603 6 N s 111 -0.643499 4 C dxx 159 0.641289 6 N s 64 -0.589368 3 N s 169 0.571388 6 N dxx Vector 218 Occ=0.000000D+00 E= 7.359944D+00 MO Center= -6.0D-01, 2.2D-01, -7.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.945812 5 O s 39 5.451905 2 O s 99 2.770445 4 C py 114 2.664921 4 C dyy 12 2.532945 1 C py 128 2.535580 5 O py 184 -1.652949 7 N s 93 1.491720 4 C s 24 -1.455612 1 C dxx 6 -1.344051 1 C s Vector 219 Occ=0.000000D+00 E= 7.444922D+00 MO Center= -8.9D-01, -1.8D+00, 6.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.161830 7 N s 126 2.896730 5 O s 159 -2.722353 6 N s 101 2.572078 4 C s 41 -2.473419 2 O py 54 -2.260804 2 O dxy 11 -2.224830 1 C px 14 -2.214863 1 C s 184 2.072761 7 N s 48 1.961120 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.782063D+00 MO Center= -2.8D-01, -7.8D-01, 6.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.194589 1 C s 6 5.575883 1 C s 97 3.494250 4 C s 18 -3.082559 1 C dxx 23 -3.083691 1 C dzz 21 -3.048356 1 C dyy 24 -2.959092 1 C dxx 27 -2.937579 1 C dyy 29 -2.895560 1 C dzz 2 -1.756421 1 C s Vector 221 Occ=0.000000D+00 E= 8.875196D+00 MO Center= -1.3D-01, 1.1D+00, -9.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.063911 4 C s 93 5.459139 4 C s 159 -3.572582 6 N s 114 -3.206109 4 C dyy 188 3.090962 7 N s 108 -3.060461 4 C dyy 110 -3.019766 4 C dzz 105 -2.990495 4 C dxx 116 -2.847173 4 C dzz 111 -2.791778 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273129D+01 MO Center= 1.0D+00, -2.1D-01, 2.0D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.179684 7 N s 155 -5.954502 6 N s 188 -5.032783 7 N s 180 4.910708 7 N s 159 4.483747 6 N s 151 -3.851072 6 N s 14 2.714533 1 C s 197 -2.502391 7 N dzz 192 -2.489139 7 N dxx 195 -2.429569 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281371D+01 MO Center= -9.6D-01, 1.6D-01, -1.5D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.651636 3 N s 64 6.403446 3 N s 81 -3.266742 3 N dzz 79 -3.219728 3 N dyy 76 -3.190711 3 N dxx 82 -3.040968 3 N dxx 85 -2.947166 3 N dyy 87 -2.801147 3 N dzz 72 -2.012345 3 N s 60 -1.878180 3 N s Vector 224 Occ=0.000000D+00 E= 1.288157D+01 MO Center= 1.0D+00, 3.7D-02, 1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.280332 6 N s 151 5.209093 6 N s 180 4.596486 7 N s 184 3.883747 7 N s 166 -2.542142 6 N dyy 168 -2.498495 6 N dzz 163 -2.457666 6 N dxx 172 -2.167854 6 N dyy 195 -2.126358 7 N dyy 169 -2.096844 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.767218D+01 MO Center= -8.6D-01, -1.6D+00, 5.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.173309 2 O s 39 6.137318 2 O s 47 -3.112739 2 O dxx 50 -3.104880 2 O dyy 52 -3.119529 2 O dzz 122 2.823132 5 O s 56 -2.638020 2 O dyy 58 -2.616427 2 O dzz 43 -2.601573 2 O s 53 -2.606184 2 O dxx Vector 226 Occ=0.000000D+00 E= 1.777586D+01 MO Center= -4.2D-01, 1.8D+00, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.969557 5 O s 122 6.934879 5 O s 39 -3.249926 2 O s 137 -3.126055 5 O dyy 134 -3.105015 5 O dxx 139 -3.111812 5 O dzz 99 -3.019336 4 C py 140 -2.774359 5 O dxx 145 -2.760699 5 O dzz 155 -2.709393 6 N s Vector 227 Occ=0.000000D+00 E= 3.579015D+01 MO Center= -1.0D-01, 1.1D+00, -9.6D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.343720 4 C s 93 5.079064 4 C s 89 -4.493498 4 C s 159 -4.038647 6 N s 111 -3.347063 4 C dxx 116 -3.336915 4 C dzz 188 3.311683 7 N s 114 -3.257188 4 C dyy 110 -2.831205 4 C dzz 105 -2.739665 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.587353D+01 MO Center= -2.8D-01, -8.6D-01, 6.9D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.761334 1 C s 6 5.242082 1 C s 2 -4.505100 1 C s 97 3.771563 4 C s 29 -3.314121 1 C dzz 27 -3.212287 1 C dyy 24 -3.136631 1 C dxx 23 -2.841546 1 C dzz 18 -2.725484 1 C dxx 21 -2.710593 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.024389D+01 MO Center= 7.2D-01, -3.5D-01, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.913710 7 N s 180 4.266855 7 N s 188 -3.744646 7 N s 176 -3.547779 7 N s 68 3.254467 3 N s 155 3.124690 6 N s 151 2.593963 6 N s 201 -2.205012 7 N dyy 203 -2.142895 7 N dzz 175 2.111917 7 N s Vector 230 Occ=0.000000D+00 E= 5.117810D+01 MO Center= 7.6D-01, 5.5D-02, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.282166 6 N s 184 -6.930011 7 N s 188 5.273828 7 N s 159 -4.911164 6 N s 68 3.865624 3 N s 147 -3.248362 6 N s 151 3.173799 6 N s 180 -2.740180 7 N s 101 2.645701 4 C s 176 2.658285 7 N s Vector 231 Occ=0.000000D+00 E= 5.133182D+01 MO Center= -4.3D-01, 2.8D-01, -7.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.104560 3 N s 155 -4.330214 6 N s 64 4.152270 3 N s 159 3.897352 6 N s 60 -3.866051 3 N s 82 -2.910874 3 N dxx 72 -2.853775 3 N s 85 -2.736441 3 N dyy 87 -2.547222 3 N dzz 151 -2.518680 6 N s Vector 232 Occ=0.000000D+00 E= 6.707006D+01 MO Center= -5.8D-01, 6.0D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.708483 5 O s 122 3.970141 5 O s 39 3.626709 2 O s 35 3.371498 2 O s 118 -3.364339 5 O s 31 -2.745866 2 O s 117 2.105486 5 O s 43 -1.986480 2 O s 140 -1.981008 5 O dxx 145 -1.977830 5 O dzz Vector 233 Occ=0.000000D+00 E= 6.741807D+01 MO Center= -7.0D-01, -3.3D-01, -4.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.892828 5 O s 39 5.851623 2 O s 35 3.965925 2 O s 31 -3.392032 2 O s 122 -3.064039 5 O s 184 -3.058668 7 N s 118 2.759167 5 O s 99 2.722002 4 C py 155 2.578060 6 N s 30 2.111637 2 O s center of mass -------------- x = -0.19910391 y = 0.11109306 z = 0.01316095 moments of inertia (a.u.) ------------------ 796.425840149547 -71.116180175779 -27.783768981096 -71.116180175779 248.994978414362 62.259444358987 -27.783768981096 62.259444358987 1025.831346288532 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.048610 5.141979 5.141979 -10.332567 1 0 1 0 -1.292189 -2.733149 -2.733149 4.174110 1 0 0 1 0.132952 -0.366800 -0.366800 0.866552 2 2 0 0 -25.451158 -80.623224 -80.623224 135.795290 2 1 1 0 2.271328 -18.121141 -18.121141 38.513610 2 1 0 1 -0.034951 -7.444983 -7.444983 14.855014 2 0 2 0 -33.174929 -221.715256 -221.715256 410.255583 2 0 1 1 0.249571 16.293790 16.293790 -32.338008 2 0 0 2 -30.190094 -17.676855 -17.676855 5.163616 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.560381 -1.840846 0.146577 -0.001181 0.000220 0.001661 2 O -1.748130 -4.061272 0.177720 0.000164 -0.000189 -0.000944 3 N -1.890611 0.320425 -0.281817 0.000947 -0.000124 -0.001429 4 C -0.188786 2.352233 -0.200817 -0.000254 0.001179 -0.001403 5 O -0.638182 4.571553 -0.449287 -0.000005 -0.000971 0.000956 6 N 2.043449 1.137299 0.261040 -0.000303 -0.000059 0.000542 7 N 1.817176 -1.468646 0.442934 0.000619 0.000222 0.000035 8 H -0.515336 -5.352837 0.540000 -0.000041 -0.000107 0.000248 9 H -3.776553 0.502281 -0.396041 0.000017 0.000080 0.000731 10 H 3.754722 1.950554 0.265474 0.000037 -0.000251 -0.000396 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 14.18 | ---------------------------------------- | WALL | 0.01 | 14.20 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 20 -392.70902577 -2.3D-05 0.00105 0.00022 0.00718 0.02567 2156.5 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33265 0.00019 2 Stretch 1 3 1.36196 -0.00019 3 Stretch 1 7 1.28309 0.00037 4 Stretch 2 8 0.96409 0.00011 5 Stretch 3 4 1.40317 -0.00016 6 Stretch 3 9 1.00445 -0.00005 7 Stretch 4 5 1.20544 -0.00105 8 Stretch 4 6 1.36690 0.00009 9 Stretch 6 7 1.38754 -0.00016 10 Stretch 6 10 1.00263 -0.00008 11 Bend 1 2 8 107.96155 0.00008 12 Bend 1 3 4 107.85767 0.00026 13 Bend 1 3 9 127.15687 -0.00016 14 Bend 1 7 6 103.22052 -0.00013 15 Bend 2 1 3 119.91365 0.00013 16 Bend 2 1 7 126.60576 0.00002 17 Bend 3 1 7 113.46824 -0.00016 18 Bend 3 4 5 128.06709 -0.00002 19 Bend 3 4 6 101.51915 -0.00007 20 Bend 4 3 9 124.47962 -0.00013 21 Bend 4 6 7 113.90878 0.00010 22 Bend 4 6 10 125.38404 0.00002 23 Bend 5 4 6 130.40808 0.00009 24 Bend 7 6 10 120.28941 -0.00012 25 Torsion 1 3 4 5 -178.70518 0.00027 26 Torsion 1 3 4 6 0.49328 0.00009 27 Torsion 1 7 6 4 -1.33586 -0.00001 28 Torsion 1 7 6 10 -174.30900 0.00001 29 Torsion 2 1 3 4 179.75381 0.00011 30 Torsion 2 1 3 9 7.68462 0.00034 31 Torsion 2 1 7 6 -179.63880 -0.00016 32 Torsion 3 1 2 8 -178.82484 -0.00001 33 Torsion 3 1 7 6 1.65177 0.00007 34 Torsion 3 4 6 7 0.50368 -0.00004 35 Torsion 3 4 6 10 173.05911 -0.00007 36 Torsion 4 3 1 7 -1.44142 -0.00010 37 Torsion 5 4 3 9 -6.37132 0.00004 38 Torsion 5 4 6 7 179.67495 -0.00023 39 Torsion 5 4 6 10 -7.76963 -0.00026 40 Torsion 6 4 3 9 172.82714 -0.00014 41 Torsion 7 1 2 8 2.54093 0.00023 42 Torsion 7 1 3 9 -173.51061 0.00013 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 2157.8 Time prior to 1st pass: 2157.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7090291230 -6.95D+02 4.68D-05 4.11D-05 2164.6 d= 0,ls=0.0,diis 2 -392.7090353291 -6.21D-06 6.48D-06 1.25D-06 2171.5 d= 0,ls=0.0,diis 3 -392.7090355718 -2.43D-07 1.87D-06 5.88D-07 2178.5 Total DFT energy = -392.709035571807 One electron energy = -1134.667239867658 Coulomb energy = 488.999218599233 Exchange-Corr. energy = -49.824613362961 Nuclear repulsion energy = 302.783599059579 Numeric. integr. density = 51.999986604430 Total iterative time = 20.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970456D+01 MO Center= -9.3D-01, -2.1D+00, 9.5D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553998 2 O s 31 0.464393 2 O s 39 0.025247 2 O s Vector 2 Occ=2.000000D+00 E=-1.960256D+01 MO Center= -3.4D-01, 2.4D+00, -2.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553996 5 O s 118 0.464457 5 O s 126 0.029931 5 O s Vector 3 Occ=2.000000D+00 E=-1.482365D+01 MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560328 6 N s 147 0.458883 6 N s 155 0.039559 6 N s Vector 4 Occ=2.000000D+00 E=-1.481958D+01 MO Center= -1.0D+00, 1.7D-01, -1.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560311 3 N s 60 0.458891 3 N s 68 0.038063 3 N s Vector 5 Occ=2.000000D+00 E=-1.479211D+01 MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560345 7 N s 176 0.458862 7 N s 184 0.040998 7 N s 188 -0.029100 7 N s Vector 6 Occ=2.000000D+00 E=-1.069533D+01 MO Center= -3.0D-01, -9.7D-01, 7.9D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566484 1 C s 2 0.453218 1 C s 10 0.069667 1 C s 6 0.028122 1 C s Vector 7 Occ=2.000000D+00 E=-1.069094D+01 MO Center= -1.0D-01, 1.2D+00, -1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566500 4 C s 89 0.453287 4 C s 97 0.068689 4 C s 93 0.026726 4 C s Vector 8 Occ=2.000000D+00 E=-1.260487D+00 MO Center= -4.7D-01, -1.4D+00, 8.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.404509 2 O s 39 0.249330 2 O s 6 0.212177 1 C s 64 0.153564 3 N s 180 0.142680 7 N s 31 -0.138050 2 O s 151 0.128728 6 N s 10 0.097955 1 C s 93 0.091720 4 C s 2 -0.088544 1 C s Vector 9 Occ=2.000000D+00 E=-1.209722D+00 MO Center= -1.2D-01, 1.5D-01, -2.6D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.273650 2 O s 151 -0.229456 6 N s 122 -0.226163 5 O s 93 -0.210165 4 C s 39 0.198705 2 O s 126 -0.173207 5 O s 64 -0.163988 3 N s 180 -0.129587 7 N s 97 -0.095273 4 C s 31 -0.093490 2 O s Vector 10 Occ=2.000000D+00 E=-1.147913D+00 MO Center= -2.8D-02, 1.2D+00, -8.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.395605 5 O s 126 0.263608 5 O s 180 -0.198799 7 N s 151 -0.164897 6 N s 118 -0.136254 5 O s 35 0.126351 2 O s 93 0.113972 4 C s 95 0.113788 4 C py 91 0.096576 4 C py 6 -0.089748 1 C s Vector 11 Occ=2.000000D+00 E=-1.047829D+00 MO Center= -3.3D-01, 1.2D-01, -3.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.419006 3 N s 151 -0.235402 6 N s 68 0.183949 3 N s 180 -0.173467 7 N s 60 -0.144031 3 N s 155 -0.123280 6 N s 184 -0.096735 7 N s 59 -0.092789 3 N s 147 0.082905 6 N s 6 0.075169 1 C s Vector 12 Occ=2.000000D+00 E=-9.399715D-01 MO Center= 5.3D-01, 2.2D-03, 1.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.301538 6 N s 180 -0.297774 7 N s 6 -0.216638 1 C s 122 -0.139449 5 O s 155 0.138971 6 N s 93 0.135671 4 C s 184 -0.119920 7 N s 35 0.112529 2 O s 147 -0.101262 6 N s 176 0.100461 7 N s Vector 13 Occ=2.000000D+00 E=-7.755812D-01 MO Center= -2.0D-01, -3.9D-01, 3.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.213087 4 C s 37 -0.178650 2 O py 66 0.154155 3 N py 152 -0.140245 6 N px 6 -0.136951 1 C s 7 0.130010 1 C px 33 -0.120313 2 O py 41 -0.117529 2 O py 225 -0.116636 10 H s 151 -0.114914 6 N s Vector 14 Occ=2.000000D+00 E=-7.558427D-01 MO Center= -3.0D-01, -1.6D-01, 8.0D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.237704 1 C s 180 -0.167744 7 N s 65 0.156413 3 N px 93 0.152253 4 C s 215 -0.144623 9 H s 37 0.141439 2 O py 64 -0.139474 3 N s 152 -0.129359 6 N px 68 -0.113860 3 N s 153 0.113959 6 N py Vector 15 Occ=2.000000D+00 E=-6.629390D-01 MO Center= -2.9D-01, -4.3D-01, 2.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.198105 1 C py 66 -0.157588 3 N py 93 -0.149971 4 C s 182 0.146588 7 N py 153 -0.142278 6 N py 37 -0.129780 2 O py 4 0.128476 1 C py 65 0.128730 3 N px 126 0.123083 5 O s 215 -0.119980 9 H s Vector 16 Occ=2.000000D+00 E=-6.348257D-01 MO Center= -1.2D-01, -6.5D-01, 7.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.213176 2 O py 153 -0.163132 6 N py 66 0.145485 3 N py 33 0.143298 2 O py 41 0.142017 2 O py 205 -0.133709 8 H s 8 -0.124192 1 C py 93 0.113552 4 C s 94 -0.112801 4 C px 149 -0.106957 6 N py Vector 17 Occ=2.000000D+00 E=-6.020181D-01 MO Center= -7.9D-03, 2.5D-01, -7.6D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.191702 6 N px 65 0.174887 3 N px 225 0.141649 10 H s 215 -0.131949 9 H s 94 -0.129264 4 C px 148 0.128917 6 N px 9 -0.123960 1 C pz 96 -0.119066 4 C pz 61 0.116606 3 N px 67 -0.101406 3 N pz Vector 18 Occ=2.000000D+00 E=-5.906447D-01 MO Center= -8.1D-02, 5.5D-02, 1.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.145707 6 N px 94 -0.144028 4 C px 9 0.143249 1 C pz 67 0.140226 3 N pz 65 0.133240 3 N px 38 0.130446 2 O pz 154 0.122327 6 N pz 42 0.111773 2 O pz 71 0.111441 3 N pz 183 0.110339 7 N pz Vector 19 Occ=2.000000D+00 E=-5.336270D-01 MO Center= -5.0D-01, 8.0D-01, -1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.266729 5 O s 124 0.254469 5 O py 36 0.217608 2 O px 122 0.208354 5 O s 120 0.180250 5 O py 95 -0.176831 4 C py 40 0.169095 2 O px 128 0.162106 5 O py 32 0.148378 2 O px 93 -0.147030 4 C s Vector 20 Occ=2.000000D+00 E=-5.119511D-01 MO Center= -4.1D-01, -4.3D-01, 1.7D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.295188 2 O pz 42 0.257720 2 O pz 34 0.197346 2 O pz 96 -0.178824 4 C pz 125 -0.142827 5 O pz 154 -0.127409 6 N pz 129 -0.122319 5 O pz 92 -0.112860 4 C pz 9 0.109726 1 C pz 158 -0.108415 6 N pz Vector 21 Occ=2.000000D+00 E=-5.111531D-01 MO Center= -4.5D-01, -3.5D-01, 8.4D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.273944 2 O px 40 0.215766 2 O px 39 -0.195627 2 O s 32 0.186541 2 O px 124 -0.175164 5 O py 126 -0.143659 5 O s 35 -0.126616 2 O s 95 0.126817 4 C py 122 -0.126620 5 O s 120 -0.124649 5 O py Vector 22 Occ=2.000000D+00 E=-4.297787D-01 MO Center= 2.1D-01, 4.1D-01, 2.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.223235 5 O pz 183 -0.221880 7 N pz 129 0.189095 5 O pz 154 -0.183807 6 N pz 187 -0.182596 7 N pz 38 0.158075 2 O pz 158 -0.155267 6 N pz 121 0.149477 5 O pz 42 0.145106 2 O pz 179 -0.143690 7 N pz Vector 23 Occ=2.000000D+00 E=-4.260083D-01 MO Center= 7.8D-01, -3.0D-01, 1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.254223 7 N px 180 0.252857 7 N s 185 0.215336 7 N px 184 0.212542 7 N s 177 0.178442 7 N px 182 -0.173574 7 N py 186 -0.152739 7 N py 6 -0.141074 1 C s 123 0.133131 5 O px 151 -0.128973 6 N s Vector 24 Occ=2.000000D+00 E=-3.944914D-01 MO Center= -5.2D-01, 9.3D-02, -7.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.324380 3 N pz 71 0.299302 3 N pz 63 0.208509 3 N pz 154 -0.173658 6 N pz 38 -0.172675 2 O pz 42 -0.162350 2 O pz 158 -0.159883 6 N pz 125 -0.131869 5 O pz 34 -0.115512 2 O pz 129 -0.114565 5 O pz Vector 25 Occ=2.000000D+00 E=-3.573270D-01 MO Center= -1.2D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.362301 5 O px 127 0.329435 5 O px 119 0.245919 5 O px 184 -0.146581 7 N s 159 -0.144209 6 N s 112 0.142828 4 C dxy 66 0.128274 3 N py 182 0.108410 7 N py 153 -0.094269 6 N py 152 0.090084 6 N px Vector 26 Occ=2.000000D+00 E=-2.907203D-01 MO Center= 3.1D-01, 2.9D-01, 5.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.245260 6 N pz 154 0.236344 6 N pz 183 -0.228544 7 N pz 187 -0.225031 7 N pz 125 -0.213983 5 O pz 129 -0.198539 5 O pz 9 -0.164123 1 C pz 13 -0.155780 1 C pz 150 0.154364 6 N pz 179 -0.150563 7 N pz Vector 27 Occ=0.000000D+00 E=-1.158631D-02 MO Center= -6.9D-01, -2.3D+00, 2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.837983 4 C s 207 -1.715609 8 H s 188 1.537236 7 N s 16 -1.476376 1 C py 14 -1.424427 1 C s 72 1.234090 3 N s 217 -0.967737 9 H s 103 -0.607969 4 C py 73 -0.448124 3 N px 227 -0.447273 10 H s Vector 28 Occ=0.000000D+00 E= 6.607154D-03 MO Center= 2.8D-01, -3.9D-01, 9.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.596986 8 H s 227 -1.481606 10 H s 217 -1.321566 9 H s 16 1.068238 1 C py 188 0.993156 7 N s 160 0.693255 6 N px 161 0.521216 6 N py 226 -0.516493 10 H s 73 -0.482304 3 N px 130 0.455084 5 O s Vector 29 Occ=0.000000D+00 E= 1.168699D-02 MO Center= 1.9D-01, 4.5D-01, -9.1D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.168136 9 H s 227 -2.158668 10 H s 188 1.942341 7 N s 14 -1.604930 1 C s 101 1.534603 4 C s 160 1.504209 6 N px 73 1.470239 3 N px 159 -1.451225 6 N s 16 -0.955969 1 C py 216 0.725450 9 H s Vector 30 Occ=0.000000D+00 E= 4.142389D-02 MO Center= -2.7D-01, -3.9D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.586264 1 C pz 104 0.971248 4 C pz 73 0.956836 3 N px 160 0.727339 6 N px 75 -0.652302 3 N pz 216 0.551887 9 H s 72 0.529184 3 N s 101 -0.485806 4 C s 16 0.438901 1 C py 10 -0.431939 1 C s Vector 31 Occ=0.000000D+00 E= 5.149782D-02 MO Center= -1.2D-01, -1.8D-02, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.342635 1 C s 101 5.007085 4 C s 72 -3.406837 3 N s 188 -3.120366 7 N s 97 1.892674 4 C s 10 1.826742 1 C s 217 -1.646005 9 H s 227 -1.589303 10 H s 159 -1.496555 6 N s 130 -1.401496 5 O s Vector 32 Occ=0.000000D+00 E= 5.984932D-02 MO Center= -1.1D+00, 8.8D-01, -1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -3.688104 4 C py 101 3.604143 4 C s 16 -2.988677 1 C py 159 -2.672270 6 N s 72 -2.341308 3 N s 15 -2.306626 1 C px 130 2.162766 5 O s 43 -2.080358 2 O s 207 -1.921707 8 H s 10 1.429301 1 C s Vector 33 Occ=0.000000D+00 E= 6.224035D-02 MO Center= 3.9D-01, -3.7D-01, 1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.968643 7 N s 15 -4.335019 1 C px 159 -2.789185 6 N s 72 -2.176430 3 N s 16 2.066752 1 C py 101 1.742094 4 C s 102 1.713835 4 C px 217 -1.617541 9 H s 130 -1.533865 5 O s 207 1.301013 8 H s Vector 34 Occ=0.000000D+00 E= 7.005789D-02 MO Center= 2.0D-01, -4.0D-01, 2.4D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.073532 4 C s 14 0.774508 1 C s 72 -0.764632 3 N s 13 -0.673997 1 C pz 159 -0.592093 6 N s 191 0.545552 7 N pz 187 0.369446 7 N pz 217 -0.358190 9 H s 97 0.335040 4 C s 9 -0.324412 1 C pz Vector 35 Occ=0.000000D+00 E= 8.362763D-02 MO Center= -3.5D-01, 3.6D-01, -6.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.030341 1 C pz 104 -1.701131 4 C pz 160 -0.862578 6 N px 159 0.762640 6 N s 191 -0.740118 7 N pz 101 -0.682329 4 C s 100 0.472618 4 C pz 226 0.458194 10 H s 73 -0.442702 3 N px 75 -0.410875 3 N pz Vector 36 Occ=0.000000D+00 E= 9.117784D-02 MO Center= -2.7D-01, 9.2D-01, -1.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.882834 4 C pz 17 -0.988558 1 C pz 162 -0.782274 6 N pz 159 0.687408 6 N s 133 -0.665821 5 O pz 14 0.631864 1 C s 188 -0.584703 7 N s 100 0.550942 4 C pz 191 0.541269 7 N pz 75 -0.531262 3 N pz Vector 37 Occ=0.000000D+00 E= 9.648965D-02 MO Center= 1.0D-02, -7.8D-01, 9.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.150131 7 N s 72 6.718495 3 N s 14 5.208566 1 C s 159 4.530819 6 N s 16 -4.447406 1 C py 101 -3.791092 4 C s 207 -3.709185 8 H s 103 3.466318 4 C py 43 -3.056152 2 O s 102 2.951827 4 C px Vector 38 Occ=0.000000D+00 E= 1.089428D-01 MO Center= -1.5D-01, 9.4D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.510901 6 N s 14 8.392097 1 C s 101 -7.725237 4 C s 102 -6.471763 4 C px 72 -3.464210 3 N s 227 3.096392 10 H s 217 -3.063911 9 H s 103 3.048592 4 C py 188 -2.674115 7 N s 15 -2.390314 1 C px Vector 39 Occ=0.000000D+00 E= 1.178451D-01 MO Center= 8.5D-02, -9.8D-01, 1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.189068 4 C s 14 -17.390770 1 C s 188 11.912838 7 N s 16 -10.621873 1 C py 159 -8.557316 6 N s 103 -7.789443 4 C py 207 -3.217821 8 H s 74 -2.788522 3 N py 190 2.722207 7 N py 43 -2.605816 2 O s Vector 40 Occ=0.000000D+00 E= 1.364490D-01 MO Center= 1.4D-01, 1.6D-01, 4.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.001820 1 C s 75 -1.364447 3 N pz 97 1.178821 4 C s 16 1.099258 1 C py 72 -1.022558 3 N s 162 0.970957 6 N pz 10 0.927366 1 C s 101 -0.763064 4 C s 217 -0.667248 9 H s 73 -0.583266 3 N px Vector 41 Occ=0.000000D+00 E= 1.389665D-01 MO Center= -2.5D+00, 1.9D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.798538 6 N s 14 9.402426 1 C s 101 -7.496008 4 C s 16 7.390485 1 C py 188 -6.191101 7 N s 73 -6.042185 3 N px 217 -4.903367 9 H s 72 -4.704073 3 N s 103 3.462644 4 C py 10 2.928879 1 C s Vector 42 Occ=0.000000D+00 E= 1.442559D-01 MO Center= 1.0D+00, 4.4D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.783522 7 N s 159 -7.105499 6 N s 14 6.694475 1 C s 161 5.324423 6 N py 101 -3.990570 4 C s 190 3.988624 7 N py 160 3.455194 6 N px 72 2.589877 3 N s 227 -2.391598 10 H s 74 1.849743 3 N py Vector 43 Occ=0.000000D+00 E= 1.533760D-01 MO Center= 1.7D+00, 5.3D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.779209 7 N s 159 -6.421706 6 N s 160 -4.425789 6 N px 190 3.988105 7 N py 227 3.472424 10 H s 73 -3.367715 3 N px 101 -3.238005 4 C s 161 2.410909 6 N py 97 -1.878515 4 C s 216 -1.799923 9 H s Vector 44 Occ=0.000000D+00 E= 1.727792D-01 MO Center= -3.8D-01, -1.2D+00, 4.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.908025 4 C s 16 -12.244330 1 C py 14 -9.652303 1 C s 159 -6.666404 6 N s 10 5.272190 1 C s 103 -5.158986 4 C py 188 4.700981 7 N s 207 -4.041307 8 H s 190 3.685020 7 N py 160 -2.535330 6 N px Vector 45 Occ=0.000000D+00 E= 1.854878D-01 MO Center= 3.7D-01, -5.3D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -3.570818 4 C s 97 3.316789 4 C s 15 2.637706 1 C px 188 2.519082 7 N s 189 -2.378575 7 N px 103 2.296077 4 C py 160 2.097166 6 N px 72 2.057336 3 N s 190 2.025025 7 N py 43 1.975182 2 O s Vector 46 Occ=0.000000D+00 E= 2.001099D-01 MO Center= -1.7D-01, 4.7D-01, 8.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.080328 4 C s 72 -4.576490 3 N s 159 -3.053615 6 N s 16 -2.985159 1 C py 97 2.720744 4 C s 75 -2.074322 3 N pz 103 -1.982127 4 C py 14 -1.897305 1 C s 104 1.852945 4 C pz 162 -1.758094 6 N pz Vector 47 Occ=0.000000D+00 E= 2.007342D-01 MO Center= 1.0D-01, -1.0D-01, -7.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.402888 4 C s 159 -7.009758 6 N s 16 -6.363599 1 C py 72 -6.093239 3 N s 14 -5.809957 1 C s 103 -4.522818 4 C py 97 4.387072 4 C s 188 2.171689 7 N s 74 -1.763555 3 N py 73 -1.600672 3 N px Vector 48 Occ=0.000000D+00 E= 2.077843D-01 MO Center= 6.5D-01, -8.1D-01, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.788549 7 N pz 162 -2.142688 6 N pz 101 1.687007 4 C s 14 -1.492875 1 C s 16 -1.320028 1 C py 17 -1.011003 1 C pz 75 0.862580 3 N pz 46 -0.691290 2 O pz 189 -0.620400 7 N px 159 0.575174 6 N s Vector 49 Occ=0.000000D+00 E= 2.181254D-01 MO Center= 1.4D-01, -1.1D+00, 8.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.695753 1 C s 72 -8.767353 3 N s 16 5.893267 1 C py 188 -4.153510 7 N s 10 4.038579 1 C s 97 3.776604 4 C s 101 -3.267518 4 C s 206 2.968432 8 H s 159 -2.778326 6 N s 43 -1.888848 2 O s Vector 50 Occ=0.000000D+00 E= 2.296299D-01 MO Center= -5.0D-01, 9.9D-02, -3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.250717 1 C s 16 5.363567 1 C py 74 5.373017 3 N py 15 -3.826542 1 C px 102 3.526989 4 C px 101 -3.202038 4 C s 190 -3.033723 7 N py 160 2.820891 6 N px 159 -2.429619 6 N s 161 -2.302444 6 N py Vector 51 Occ=0.000000D+00 E= 2.423821D-01 MO Center= -1.8D-01, -4.6D-01, -5.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.928840 6 N s 101 -10.981450 4 C s 14 8.214350 1 C s 72 -7.898167 3 N s 16 6.897399 1 C py 190 -6.057166 7 N py 188 -4.609429 7 N s 74 4.097016 3 N py 15 -3.743111 1 C px 43 -3.476210 2 O s Vector 52 Occ=0.000000D+00 E= 2.483086D-01 MO Center= -1.8D-01, -9.2D-01, 1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.993766 1 C s 101 -8.494873 4 C s 16 8.442818 1 C py 72 -6.017360 3 N s 161 5.960550 6 N py 10 5.879603 1 C s 188 5.540470 7 N s 159 -3.219429 6 N s 73 -3.008603 3 N px 97 2.670660 4 C s Vector 53 Occ=0.000000D+00 E= 2.504346D-01 MO Center= -5.7D-01, -1.2D+00, 1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.595532 6 N s 188 -3.251789 7 N s 17 2.589715 1 C pz 161 -2.105465 6 N py 46 -1.960243 2 O pz 101 -1.875512 4 C s 190 -1.867228 7 N py 191 -1.546640 7 N pz 15 -1.351056 1 C px 75 -1.331790 3 N pz Vector 54 Occ=0.000000D+00 E= 2.704128D-01 MO Center= -5.5D-02, 2.4D-01, -7.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.980148 1 C s 159 6.388257 6 N s 188 -6.125331 7 N s 73 -4.617913 3 N px 216 -4.153570 9 H s 10 3.727902 1 C s 226 -3.721499 10 H s 74 3.692496 3 N py 101 -2.849630 4 C s 97 2.357349 4 C s Vector 55 Occ=0.000000D+00 E= 2.823788D-01 MO Center= -3.0D-02, 2.6D-01, -7.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -10.883596 7 N s 14 10.298734 1 C s 101 -8.937547 4 C s 226 4.531036 10 H s 74 4.173202 3 N py 160 -4.133501 6 N px 73 4.076109 3 N px 43 -3.994581 2 O s 216 3.806294 9 H s 161 -3.603397 6 N py Vector 56 Occ=0.000000D+00 E= 2.931561D-01 MO Center= -1.8D-02, -1.6D-02, 1.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.877302 7 N s 72 -11.931878 3 N s 161 8.876118 6 N py 159 -8.503605 6 N s 216 6.391374 9 H s 73 5.735263 3 N px 101 -4.991749 4 C s 190 4.911262 7 N py 102 -4.698291 4 C px 14 4.288686 1 C s Vector 57 Occ=0.000000D+00 E= 3.039729D-01 MO Center= -5.8D-01, -4.4D-01, -2.6D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.368580 6 N s 188 -6.297361 7 N s 72 5.328719 3 N s 101 -4.283953 4 C s 160 -3.725361 6 N px 16 -2.762249 1 C py 45 -2.622864 2 O py 206 -2.358884 8 H s 189 2.261875 7 N px 130 -2.245475 5 O s Vector 58 Occ=0.000000D+00 E= 3.177815D-01 MO Center= 1.7D-01, 4.3D-01, -8.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.828187 7 N s 159 -15.284159 6 N s 190 8.607909 7 N py 101 -7.033725 4 C s 14 5.689522 1 C s 206 4.109027 8 H s 103 3.845823 4 C py 161 3.714012 6 N py 97 -3.340546 4 C s 160 -3.315776 6 N px Vector 59 Occ=0.000000D+00 E= 3.206046D-01 MO Center= -3.4D-01, 1.7D+00, -7.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.361014 7 N s 159 -4.583083 6 N s 104 -3.122237 4 C pz 133 2.519867 5 O pz 17 2.245191 1 C pz 190 2.113036 7 N py 46 -1.331444 2 O pz 191 -1.304298 7 N pz 162 1.172206 6 N pz 160 -1.016410 6 N px Vector 60 Occ=0.000000D+00 E= 3.316015D-01 MO Center= -1.1D-01, 3.5D-01, -3.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -13.473192 4 C s 14 13.334718 1 C s 72 9.776903 3 N s 188 -9.576282 7 N s 73 8.409912 3 N px 103 5.915489 4 C py 160 5.420455 6 N px 97 -4.458951 4 C s 216 4.152262 9 H s 226 -4.131872 10 H s Vector 61 Occ=0.000000D+00 E= 3.386593D-01 MO Center= -9.2D-02, 1.5D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 25.714926 6 N s 188 -21.766287 7 N s 14 8.383988 1 C s 101 -8.297219 4 C s 190 -7.568060 7 N py 161 -6.726202 6 N py 103 4.523261 4 C py 160 4.314476 6 N px 102 -4.233023 4 C px 226 -3.931631 10 H s Vector 62 Occ=0.000000D+00 E= 3.453564D-01 MO Center= 2.0D-01, 1.4D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 31.590690 6 N s 188 -26.060307 7 N s 14 18.425738 1 C s 101 -18.329955 4 C s 103 9.170123 4 C py 16 8.280470 1 C py 161 -7.450755 6 N py 190 -7.334106 7 N py 160 -7.148485 6 N px 97 -5.351599 4 C s Vector 63 Occ=0.000000D+00 E= 3.638290D-01 MO Center= 8.5D-02, 3.9D-01, -1.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 27.784611 6 N s 188 -22.439416 7 N s 101 -20.025761 4 C s 14 17.726163 1 C s 16 15.019722 1 C py 72 -11.218304 3 N s 190 -10.379952 7 N py 161 -8.557759 6 N py 103 7.596756 4 C py 130 6.859460 5 O s Vector 64 Occ=0.000000D+00 E= 3.759896D-01 MO Center= -3.5D-01, -1.1D+00, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -13.422234 7 N s 43 12.515465 2 O s 101 -8.481487 4 C s 159 7.279183 6 N s 97 -5.731712 4 C s 16 5.478805 1 C py 160 -5.279143 6 N px 74 3.995444 3 N py 161 -3.311699 6 N py 189 3.173074 7 N px Vector 65 Occ=0.000000D+00 E= 3.848059D-01 MO Center= -1.1D-01, -4.7D-01, 8.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.050741 4 C s 16 -10.377315 1 C py 159 -9.646856 6 N s 188 9.343165 7 N s 14 -7.891680 1 C s 190 6.565742 7 N py 160 -6.145293 6 N px 43 -6.014091 2 O s 103 -5.913186 4 C py 10 5.239336 1 C s Vector 66 Occ=0.000000D+00 E= 4.033042D-01 MO Center= -6.2D-01, 1.2D+00, -1.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.012489 5 O s 188 -9.860309 7 N s 74 -6.500948 3 N py 161 -5.088438 6 N py 159 4.667424 6 N s 97 -4.361339 4 C s 132 -4.240539 5 O py 190 -3.031236 7 N py 45 -2.986245 2 O py 101 -2.967025 4 C s Vector 67 Occ=0.000000D+00 E= 4.746604D-01 MO Center= -5.1D-01, -5.2D-02, -8.0D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.439600 6 N s 101 -7.384158 4 C s 216 -6.112218 9 H s 16 4.956131 1 C py 73 -4.662978 3 N px 188 -4.231394 7 N s 130 3.967404 5 O s 14 3.794853 1 C s 12 3.310595 1 C py 226 -3.196135 10 H s Vector 68 Occ=0.000000D+00 E= 5.042042D-01 MO Center= 3.9D-02, 4.4D-01, -3.6D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.265270 6 N s 188 -12.955214 7 N s 97 -11.847856 4 C s 101 -10.270020 4 C s 14 7.850850 1 C s 10 7.282140 1 C s 190 -5.458159 7 N py 130 4.684041 5 O s 161 -3.924263 6 N py 226 -3.918879 10 H s Vector 69 Occ=0.000000D+00 E= 5.214662D-01 MO Center= -2.2D-01, -6.1D-01, 7.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.444053 6 N s 10 5.401824 1 C s 97 -4.743305 4 C s 188 -3.987170 7 N s 206 -3.390178 8 H s 16 -3.021192 1 C py 101 2.475524 4 C s 130 2.460168 5 O s 190 -2.267085 7 N py 43 -2.195871 2 O s Vector 70 Occ=0.000000D+00 E= 5.464108D-01 MO Center= -1.6D-01, -2.6D-01, 1.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -5.510018 7 N s 10 5.239554 1 C s 159 3.148457 6 N s 72 2.914222 3 N s 43 -2.461080 2 O s 160 1.971907 6 N px 14 1.627864 1 C s 190 -1.612655 7 N py 6 -1.555644 1 C s 13 1.544993 1 C pz Vector 71 Occ=0.000000D+00 E= 5.588148D-01 MO Center= -8.4D-03, -5.5D-01, -4.3D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 19.281669 1 C s 97 13.564463 4 C s 72 -6.403132 3 N s 101 6.077212 4 C s 14 6.023776 1 C s 6 -5.003219 1 C s 73 -4.741144 3 N px 184 -4.285911 7 N s 43 -4.085850 2 O s 188 -3.974346 7 N s Vector 72 Occ=0.000000D+00 E= 5.799225D-01 MO Center= -3.1D-01, -1.3D+00, 2.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -12.154160 3 N s 10 11.411614 1 C s 14 9.314851 1 C s 68 -5.883041 3 N s 16 5.702106 1 C py 206 5.586334 8 H s 74 4.772346 3 N py 12 4.449573 1 C py 216 3.677438 9 H s 97 3.579448 4 C s Vector 73 Occ=0.000000D+00 E= 6.005285D-01 MO Center= -2.6D-01, 9.3D-02, -2.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.167443 7 N s 159 -3.331645 6 N s 10 -3.265321 1 C s 97 2.762593 4 C s 14 -2.449080 1 C s 72 1.927413 3 N s 101 1.741210 4 C s 190 1.707099 7 N py 100 -1.679219 4 C pz 68 1.508687 3 N s Vector 74 Occ=0.000000D+00 E= 6.076653D-01 MO Center= 5.4D-01, -5.5D-02, 1.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.832835 3 N s 188 8.623547 7 N s 68 6.775457 3 N s 14 -6.596877 1 C s 16 -5.462966 1 C py 99 5.426222 4 C py 130 -4.947352 5 O s 190 4.860500 7 N py 159 -4.511328 6 N s 226 -4.491641 10 H s Vector 75 Occ=0.000000D+00 E= 6.269189D-01 MO Center= -1.2D-01, -5.6D-01, 2.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.140880 4 C s 188 5.137663 7 N s 159 -5.003463 6 N s 10 -4.587373 1 C s 160 3.113992 6 N px 43 2.093868 2 O s 101 1.922020 4 C s 226 -1.874554 10 H s 93 -1.830073 4 C s 155 -1.746265 6 N s Vector 76 Occ=0.000000D+00 E= 6.322924D-01 MO Center= -7.7D-02, -3.8D-01, 2.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.300251 4 C s 159 -8.788138 6 N s 188 7.794661 7 N s 10 -7.322584 1 C s 99 -5.728297 4 C py 43 5.397435 2 O s 155 -4.712386 6 N s 68 -4.556553 3 N s 160 4.414011 6 N px 72 -4.363084 3 N s Vector 77 Occ=0.000000D+00 E= 6.567791D-01 MO Center= -2.6D-01, 7.3D-01, -9.1D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.891503 6 N s 216 7.290729 9 H s 72 -5.854379 3 N s 73 5.806771 3 N px 226 -5.482613 10 H s 102 -5.221132 4 C px 101 -4.741367 4 C s 97 -4.396506 4 C s 10 -4.184411 1 C s 161 4.116136 6 N py Vector 78 Occ=0.000000D+00 E= 6.635498D-01 MO Center= 6.1D-02, -2.2D-01, 1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.162033 4 C s 11 -6.165681 1 C px 72 -5.822438 3 N s 184 5.004192 7 N s 188 3.143863 7 N s 43 -2.980913 2 O s 93 -2.922982 4 C s 39 -2.672308 2 O s 189 -2.583432 7 N px 98 2.340888 4 C px Vector 79 Occ=0.000000D+00 E= 6.938803D-01 MO Center= -1.4D-01, -4.1D-01, 4.7D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.304378 3 N s 159 -2.858423 6 N s 98 2.020722 4 C px 102 1.797617 4 C px 161 -1.374648 6 N py 226 1.311268 10 H s 100 -1.166252 4 C pz 216 -1.030312 9 H s 74 1.002128 3 N py 162 0.943362 6 N pz Vector 80 Occ=0.000000D+00 E= 7.217875D-01 MO Center= -5.4D-01, 5.6D-01, -9.2D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.601654 3 N s 155 -5.015873 6 N s 101 -4.270411 4 C s 73 3.931130 3 N px 12 -3.891378 1 C py 98 3.669084 4 C px 69 3.561538 3 N px 184 -3.240774 7 N s 10 -3.184189 1 C s 97 -3.080369 4 C s Vector 81 Occ=0.000000D+00 E= 7.247762D-01 MO Center= 9.1D-02, 2.9D-01, -7.0D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.315041 4 C s 12 2.639599 1 C py 14 -2.471060 1 C s 155 2.222332 6 N s 72 -2.100633 3 N s 73 -2.110736 3 N px 159 2.086871 6 N s 216 -1.908387 9 H s 43 1.855103 2 O s 190 -1.755975 7 N py Vector 82 Occ=0.000000D+00 E= 7.328814D-01 MO Center= -3.2D-02, -1.5D-01, 2.9D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.593235 1 C s 101 -11.195610 4 C s 99 -7.822952 4 C py 130 6.370699 5 O s 16 4.819192 1 C py 184 4.347236 7 N s 72 -4.122663 3 N s 97 -3.612009 4 C s 126 3.513313 5 O s 103 3.005577 4 C py Vector 83 Occ=0.000000D+00 E= 7.350792D-01 MO Center= -2.1D-01, 9.7D-01, -2.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.202738 4 C s 98 -5.305460 4 C px 130 -5.045013 5 O s 10 4.978178 1 C s 101 4.773474 4 C s 72 -4.151753 3 N s 160 -4.029845 6 N px 226 3.209243 10 H s 43 -3.030093 2 O s 155 2.935036 6 N s Vector 84 Occ=0.000000D+00 E= 7.716536D-01 MO Center= 1.8D-01, 5.0D-01, 1.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.905147 6 N s 155 -4.424238 6 N s 101 -3.788520 4 C s 160 -2.766228 6 N px 188 2.447371 7 N s 68 -2.386272 3 N s 11 -2.039112 1 C px 72 -1.660872 3 N s 151 1.632962 6 N s 73 -1.537377 3 N px Vector 85 Occ=0.000000D+00 E= 7.750783D-01 MO Center= 4.2D-01, 2.0D-01, -8.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.212824 6 N s 155 -5.796138 6 N s 101 -4.543200 4 C s 68 -3.509885 3 N s 72 -3.436525 3 N s 73 -2.944426 3 N px 160 -2.865166 6 N px 11 -2.742586 1 C px 151 2.014877 6 N s 98 -2.001718 4 C px Vector 86 Occ=0.000000D+00 E= 8.206922D-01 MO Center= 6.0D-01, 6.9D-02, 7.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.542174 4 C s 188 9.516392 7 N s 159 -8.207608 6 N s 10 6.383897 1 C s 68 -5.909549 3 N s 43 -5.607678 2 O s 161 4.727405 6 N py 160 4.403281 6 N px 226 -4.353202 10 H s 156 3.502492 6 N px Vector 87 Occ=0.000000D+00 E= 8.296532D-01 MO Center= -1.4D-01, 6.6D-02, 3.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.668697 3 N s 72 -7.302182 3 N s 97 -5.102889 4 C s 160 -4.955028 6 N px 159 4.659279 6 N s 184 -4.444360 7 N s 155 -3.813657 6 N s 226 3.719986 10 H s 73 -3.500852 3 N px 101 -3.317078 4 C s Vector 88 Occ=0.000000D+00 E= 8.363518D-01 MO Center= 4.4D-02, 3.9D-02, -3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.933502 3 N s 68 -6.805150 3 N s 184 6.691946 7 N s 188 -5.086365 7 N s 10 -5.059332 1 C s 73 5.015583 3 N px 155 4.477642 6 N s 160 3.122891 6 N px 216 3.120009 9 H s 97 -2.846867 4 C s Vector 89 Occ=0.000000D+00 E= 8.436358D-01 MO Center= 7.7D-01, -5.2D-01, 1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.512146 7 N s 159 17.727430 6 N s 10 10.273518 1 C s 14 9.016687 1 C s 101 -7.589120 4 C s 160 -4.129847 6 N px 68 -3.798232 3 N s 99 3.622781 4 C py 155 -3.570574 6 N s 130 -3.324176 5 O s Vector 90 Occ=0.000000D+00 E= 8.576207D-01 MO Center= 6.5D-01, -1.2D-01, 1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.631869 6 N s 188 -6.957952 7 N s 101 -3.595694 4 C s 155 -3.117136 6 N s 14 2.924120 1 C s 97 -2.848387 4 C s 160 -2.682246 6 N px 161 -2.132078 6 N py 72 -1.683371 3 N s 68 1.630881 3 N s Vector 91 Occ=0.000000D+00 E= 8.610470D-01 MO Center= -5.3D-01, -6.2D-01, 1.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.991888 7 N s 159 -10.562749 6 N s 101 9.537061 4 C s 68 -9.340453 3 N s 14 -8.523770 1 C s 184 -6.896875 7 N s 10 6.226533 1 C s 16 -4.728736 1 C py 12 4.484630 1 C py 190 4.084017 7 N py Vector 92 Occ=0.000000D+00 E= 8.690196D-01 MO Center= -2.8D-01, -9.4D-01, 3.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.821830 3 N s 184 1.214181 7 N s 26 1.069997 1 C dxz 10 -0.981784 1 C s 69 0.948673 3 N px 72 -0.939680 3 N s 159 0.885605 6 N s 97 -0.847968 4 C s 14 0.772835 1 C s 160 -0.758769 6 N px Vector 93 Occ=0.000000D+00 E= 9.218911D-01 MO Center= 1.6D-01, -4.9D-01, 1.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.773592 6 N s 159 -10.262021 6 N s 101 8.885995 4 C s 16 -7.499600 1 C py 43 -7.486656 2 O s 14 -7.194823 1 C s 188 5.930008 7 N s 97 -5.830349 4 C s 184 -4.950162 7 N s 72 4.880935 3 N s Vector 94 Occ=0.000000D+00 E= 9.470571D-01 MO Center= -1.5D-01, -1.3D-01, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.117025 7 N s 10 -8.754737 1 C s 155 -6.206539 6 N s 11 -6.084726 1 C px 68 5.973970 3 N s 12 -4.554676 1 C py 43 -4.037268 2 O s 185 -3.933672 7 N px 98 3.584910 4 C px 188 -3.503176 7 N s Vector 95 Occ=0.000000D+00 E= 9.582161D-01 MO Center= 5.4D-02, -1.7D-01, 1.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.141847 7 N s 188 -4.539285 7 N s 155 -4.161213 6 N s 43 -3.810030 2 O s 11 -3.479842 1 C px 12 -3.121463 1 C py 130 2.935633 5 O s 159 2.941065 6 N s 10 -2.512322 1 C s 97 -2.515024 4 C s Vector 96 Occ=0.000000D+00 E= 9.707242D-01 MO Center= 6.8D-01, -1.7D-01, 1.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.794365 6 N s 188 -17.763266 7 N s 155 -10.378587 6 N s 10 7.598785 1 C s 14 7.417454 1 C s 99 -7.431189 4 C py 101 -6.981557 4 C s 190 -6.737459 7 N py 130 6.298922 5 O s 68 -5.844412 3 N s Vector 97 Occ=0.000000D+00 E= 1.009341D+00 MO Center= -3.3D-01, -7.1D-01, 8.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.492533 7 N s 10 6.925558 1 C s 69 -5.486691 3 N px 97 5.080852 4 C s 68 -4.024250 3 N s 99 -3.920670 4 C py 39 -3.397856 2 O s 11 3.311085 1 C px 155 -3.092597 6 N s 159 -3.019860 6 N s Vector 98 Occ=0.000000D+00 E= 1.030466D+00 MO Center= -5.1D-02, 1.6D-01, 3.1D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.511194 3 N s 28 -1.297466 1 C dyz 71 1.218237 3 N pz 97 -1.195163 4 C s 156 -1.173544 6 N px 158 0.987962 6 N pz 115 -0.825458 4 C dyz 99 0.815821 4 C py 39 0.768626 2 O s 100 -0.715467 4 C pz Vector 99 Occ=0.000000D+00 E= 1.063626D+00 MO Center= 2.1D-02, 1.5D-01, 2.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.577402 2 O s 101 -5.298967 4 C s 126 -4.595302 5 O s 97 -4.563612 4 C s 99 4.497839 4 C py 39 -4.270037 2 O s 16 3.462385 1 C py 93 3.137730 4 C s 155 3.085648 6 N s 14 3.043562 1 C s Vector 100 Occ=0.000000D+00 E= 1.071957D+00 MO Center= -1.0D-01, 4.8D-01, 1.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.808777 5 O s 43 5.450773 2 O s 99 -5.435918 4 C py 188 -3.506214 7 N s 126 3.098514 5 O s 128 -2.974216 5 O py 160 2.673172 6 N px 12 2.469098 1 C py 226 -2.341434 10 H s 69 -2.290281 3 N px Vector 101 Occ=0.000000D+00 E= 1.090371D+00 MO Center= -3.9D-01, 2.9D-02, -7.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.736193 7 N s 188 4.443097 7 N s 97 4.366352 4 C s 159 -4.229255 6 N s 68 -4.089660 3 N s 99 -3.632273 4 C py 156 3.504227 6 N px 11 -3.463776 1 C px 101 3.390078 4 C s 155 -2.653059 6 N s Vector 102 Occ=0.000000D+00 E= 1.101333D+00 MO Center= -7.2D-01, -7.8D-01, -8.9D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.466011 7 N s 101 7.217263 4 C s 159 -6.529956 6 N s 184 5.797224 7 N s 43 -5.506422 2 O s 14 -5.388449 1 C s 16 -5.126992 1 C py 11 -4.319284 1 C px 68 -3.365171 3 N s 156 3.174633 6 N px Vector 103 Occ=0.000000D+00 E= 1.113810D+00 MO Center= -4.5D-01, -3.1D-01, -4.6D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.211988 7 N s 10 -7.136691 1 C s 101 -4.873290 4 C s 69 4.596106 3 N px 97 4.425134 4 C s 14 4.062395 1 C s 16 3.427792 1 C py 185 -2.825361 7 N px 103 2.606293 4 C py 11 -2.548184 1 C px Vector 104 Occ=0.000000D+00 E= 1.152378D+00 MO Center= -7.5D-01, -1.3D+00, 8.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.876248 2 O pz 71 1.377665 3 N pz 17 1.234060 1 C pz 46 -1.185429 2 O pz 115 0.984064 4 C dyz 100 -0.838122 4 C pz 188 0.838433 7 N s 39 0.751033 2 O s 26 0.738285 1 C dxz 38 -0.626579 2 O pz Vector 105 Occ=0.000000D+00 E= 1.181542D+00 MO Center= -4.7D-01, 7.3D-01, -7.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.280658 2 O s 184 -6.616101 7 N s 11 4.642939 1 C px 126 4.125451 5 O s 130 -3.706233 5 O s 12 3.395925 1 C py 14 2.208723 1 C s 155 2.214761 6 N s 72 2.064006 3 N s 226 -2.045013 10 H s Vector 106 Occ=0.000000D+00 E= 1.199647D+00 MO Center= -3.6D-01, -1.0D-01, -5.8D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.119973 4 C s 68 -12.558820 3 N s 155 -8.499019 6 N s 184 7.461358 7 N s 11 -6.362662 1 C px 72 -5.432764 3 N s 99 -5.254037 4 C py 69 -4.787232 3 N px 156 4.326327 6 N px 12 3.312664 1 C py Vector 107 Occ=0.000000D+00 E= 1.216262D+00 MO Center= -4.5D-02, 8.2D-01, 1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.478332 1 C s 184 -4.308010 7 N s 157 -2.650130 6 N py 99 2.009494 4 C py 6 -1.900870 1 C s 188 -1.880630 7 N s 155 1.779011 6 N s 29 -1.659366 1 C dzz 74 1.496483 3 N py 97 -1.416898 4 C s Vector 108 Occ=0.000000D+00 E= 1.224671D+00 MO Center= -1.9D-01, 1.3D+00, -2.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.165078 1 C s 68 -3.894637 3 N s 97 3.350037 4 C s 12 1.911660 1 C py 14 1.890387 1 C s 157 -1.884352 6 N py 72 -1.826016 3 N s 6 -1.606134 1 C s 188 -1.569731 7 N s 29 -1.557540 1 C dzz Vector 109 Occ=0.000000D+00 E= 1.247050D+00 MO Center= 8.9D-02, 1.3D+00, -5.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.891790 7 N s 10 -3.533532 1 C s 14 -3.004129 1 C s 68 2.925636 3 N s 184 -2.718836 7 N s 159 -2.654077 6 N s 101 2.610347 4 C s 126 -2.595612 5 O s 157 -2.476835 6 N py 39 2.342211 2 O s Vector 110 Occ=0.000000D+00 E= 1.258369D+00 MO Center= -1.4D-02, 7.5D-01, -6.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.887857 1 C s 97 3.023778 4 C s 72 -2.786701 3 N s 101 2.580626 4 C s 157 -2.123850 6 N py 155 -1.929754 6 N s 126 -1.907564 5 O s 127 -1.727550 5 O px 12 1.617846 1 C py 6 -1.571071 1 C s Vector 111 Occ=0.000000D+00 E= 1.304443D+00 MO Center= -6.3D-01, -5.8D-02, -9.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.885712 2 O s 97 8.895992 4 C s 126 -8.826510 5 O s 159 -8.856470 6 N s 188 7.508771 7 N s 12 6.971805 1 C py 10 -5.808212 1 C s 184 -5.822501 7 N s 11 5.606313 1 C px 68 -5.272350 3 N s Vector 112 Occ=0.000000D+00 E= 1.330674D+00 MO Center= -1.2D-01, -1.7D-01, -3.0D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -11.478798 4 C s 10 10.520831 1 C s 12 10.213588 1 C py 39 7.973253 2 O s 159 6.609665 6 N s 188 -6.370221 7 N s 68 -6.251561 3 N s 70 5.160892 3 N py 72 -4.009858 3 N s 93 3.629222 4 C s Vector 113 Occ=0.000000D+00 E= 1.350316D+00 MO Center= 2.3D-01, 1.0D-01, 8.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.588271 7 N s 10 8.287786 1 C s 157 6.604435 6 N py 159 5.861048 6 N s 126 5.159697 5 O s 99 -5.095310 4 C py 155 -4.163919 6 N s 188 -3.437278 7 N s 186 3.215161 7 N py 98 -3.133324 4 C px Vector 114 Occ=0.000000D+00 E= 1.372588D+00 MO Center= 3.2D-01, 1.1D-01, 8.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.916817 7 N s 97 -4.078851 4 C s 157 4.020304 6 N py 12 -3.695104 1 C py 98 -3.654944 4 C px 159 3.404224 6 N s 69 2.346189 3 N px 70 -2.291813 3 N py 39 -2.201803 2 O s 186 2.009811 7 N py Vector 115 Occ=0.000000D+00 E= 1.416239D+00 MO Center= -2.2D-01, -1.5D+00, 1.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.868276 1 C s 39 6.530007 2 O s 97 4.740480 4 C s 6 -4.382734 1 C s 11 4.051807 1 C px 184 -3.988504 7 N s 27 -3.456061 1 C dyy 101 3.425914 4 C s 24 -3.108852 1 C dxx 99 -2.883628 4 C py Vector 116 Occ=0.000000D+00 E= 1.426711D+00 MO Center= -4.5D-01, -1.8D-01, -8.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.647715 1 C s 99 5.089922 4 C py 97 5.006908 4 C s 126 -4.404980 5 O s 68 4.076438 3 N s 101 3.731335 4 C s 43 -3.282018 2 O s 6 -3.225483 1 C s 130 -3.239688 5 O s 216 -3.088328 9 H s Vector 117 Occ=0.000000D+00 E= 1.436653D+00 MO Center= -1.4D-01, 6.2D-01, -2.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 8.306572 4 C py 97 7.121090 4 C s 126 -7.074649 5 O s 10 6.269600 1 C s 155 5.808749 6 N s 130 -4.657041 5 O s 69 4.491827 3 N px 184 -4.265226 7 N s 216 4.133687 9 H s 226 -3.964855 10 H s Vector 118 Occ=0.000000D+00 E= 1.457010D+00 MO Center= -3.2D-01, 3.3D-01, 1.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 7.304983 4 C py 10 6.734950 1 C s 126 -5.678141 5 O s 68 5.447214 3 N s 72 3.073454 3 N s 130 -3.085196 5 O s 216 -2.584676 9 H s 156 -2.490649 6 N px 226 2.344325 10 H s 70 2.265663 3 N py Vector 119 Occ=0.000000D+00 E= 1.508258D+00 MO Center= -3.1D-01, 2.0D-01, -3.9D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.520932 5 O s 155 -8.756051 6 N s 99 -8.416288 4 C py 184 8.098235 7 N s 159 -6.769845 6 N s 98 3.982235 4 C px 156 3.223827 6 N px 11 -2.887039 1 C px 12 -2.864794 1 C py 157 2.829336 6 N py Vector 120 Occ=0.000000D+00 E= 1.527372D+00 MO Center= 9.3D-02, 1.0D-01, 7.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.214806 4 C s 93 -4.434837 4 C s 72 -4.374410 3 N s 101 4.227698 4 C s 156 -4.087930 6 N px 114 -3.629112 4 C dyy 10 3.604702 1 C s 98 -3.444833 4 C px 111 -3.454871 4 C dxx 116 -3.116164 4 C dzz Vector 121 Occ=0.000000D+00 E= 1.560491D+00 MO Center= -1.9D-01, 4.7D-01, 2.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.308483 6 N s 126 6.945011 5 O s 70 5.781885 3 N py 101 5.480079 4 C s 188 5.243299 7 N s 11 -4.584998 1 C px 93 -4.543810 4 C s 97 4.294421 4 C s 39 -4.224361 2 O s 111 -3.750359 4 C dxx Vector 122 Occ=0.000000D+00 E= 1.577953D+00 MO Center= -3.5D-01, 2.2D-01, -2.3D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.409864 4 C s 159 -5.517521 6 N s 126 5.113812 5 O s 101 4.775724 4 C s 188 4.783171 7 N s 70 4.211699 3 N py 99 -4.061109 4 C py 14 -3.802231 1 C s 93 -3.752398 4 C s 155 -3.378030 6 N s Vector 123 Occ=0.000000D+00 E= 1.580828D+00 MO Center= -1.1D-01, -2.5D-01, -7.7D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.954842 4 C s 10 11.717858 1 C s 68 -10.835811 3 N s 72 -9.161828 3 N s 99 -7.914012 4 C py 69 -6.560370 3 N px 14 5.199204 1 C s 155 -4.958455 6 N s 156 4.500568 6 N px 126 3.722405 5 O s Vector 124 Occ=0.000000D+00 E= 1.585308D+00 MO Center= 2.6D-01, -3.0D-01, 4.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.570773 4 C s 68 -5.337081 3 N s 99 -5.159386 4 C py 155 -4.314244 6 N s 156 3.643867 6 N px 69 -3.570925 3 N px 72 -3.485934 3 N s 10 2.581707 1 C s 126 2.350615 5 O s 225 -2.024169 10 H s Vector 125 Occ=0.000000D+00 E= 1.604922D+00 MO Center= 1.2D-01, 4.0D-01, -4.7D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.982127 4 C s 99 -7.441331 4 C py 156 6.899524 6 N px 155 -6.864834 6 N s 126 6.038022 5 O s 188 5.284245 7 N s 159 -5.051759 6 N s 10 -4.938760 1 C s 160 4.842214 6 N px 225 -4.653432 10 H s Vector 126 Occ=0.000000D+00 E= 1.644906D+00 MO Center= 6.2D-02, 5.0D-03, 3.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.080287 3 N s 155 -5.978790 6 N s 184 -5.808381 7 N s 69 5.058687 3 N px 11 3.910625 1 C px 126 -3.743277 5 O s 156 3.591187 6 N px 188 -3.140239 7 N s 215 3.149211 9 H s 101 -3.084736 4 C s Vector 127 Occ=0.000000D+00 E= 1.719697D+00 MO Center= 6.1D-01, 1.1D-01, 9.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 1.550219 7 N dyz 99 1.482768 4 C py 173 1.488227 6 N dyz 68 1.453994 3 N s 97 -1.440031 4 C s 155 1.432975 6 N s 184 -1.425118 7 N s 126 -1.375566 5 O s 171 1.353747 6 N dxz 187 1.277317 7 N pz Vector 128 Occ=0.000000D+00 E= 1.745206D+00 MO Center= -1.5D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.107479 3 N s 12 -6.382176 1 C py 69 5.448989 3 N px 10 -4.149840 1 C s 39 -4.134383 2 O s 184 4.044703 7 N s 72 3.520196 3 N s 156 -3.318172 6 N px 155 3.064046 6 N s 215 2.837244 9 H s Vector 129 Occ=0.000000D+00 E= 1.827989D+00 MO Center= 1.7D-01, 2.7D-01, 2.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.425293 3 N s 97 -8.006179 4 C s 10 -5.175654 1 C s 159 4.498331 6 N s 70 -3.264170 3 N py 155 3.078463 6 N s 98 -3.039285 4 C px 184 3.008774 7 N s 69 2.595023 3 N px 188 -2.592887 7 N s Vector 130 Occ=0.000000D+00 E= 1.849513D+00 MO Center= -5.1D-01, -2.5D-01, -1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.298578 4 C s 155 -1.240284 6 N s 113 -1.197996 4 C dxz 55 1.167892 2 O dxz 142 1.075780 5 O dxz 184 1.080532 7 N s 68 -0.829142 3 N s 26 -0.771645 1 C dxz 57 -0.724551 2 O dyz 71 -0.675820 3 N pz Vector 131 Occ=0.000000D+00 E= 1.883833D+00 MO Center= 7.4D-03, 3.8D-02, 2.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.330842 7 N s 10 -9.489707 1 C s 68 6.189696 3 N s 14 -5.867062 1 C s 69 5.136693 3 N px 101 4.988206 4 C s 11 -4.917104 1 C px 12 -3.996128 1 C py 185 -4.000118 7 N px 72 3.904348 3 N s Vector 132 Occ=0.000000D+00 E= 1.935999D+00 MO Center= 3.2D-01, -4.9D-01, 1.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.207555 7 N s 155 -8.444304 6 N s 186 5.902788 7 N py 157 5.194466 6 N py 97 4.554214 4 C s 99 -4.436299 4 C py 10 -4.363284 1 C s 68 -4.359763 3 N s 180 -3.624720 7 N s 14 3.429032 1 C s Vector 133 Occ=0.000000D+00 E= 1.956833D+00 MO Center= -1.3D-01, 1.2D-01, 2.5D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.221613 3 N s 155 4.429597 6 N s 184 3.002735 7 N s 87 -2.804778 3 N dzz 12 -2.763505 1 C py 72 -2.636190 3 N s 97 -2.267298 4 C s 215 -2.263325 9 H s 64 -2.197014 3 N s 27 -2.037550 1 C dyy Vector 134 Occ=0.000000D+00 E= 2.011676D+00 MO Center= 2.2D-01, -1.7D-02, 4.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -11.305665 7 N s 155 10.819577 6 N s 11 5.536716 1 C px 185 4.662114 7 N px 68 3.658232 3 N s 98 -3.069863 4 C px 156 -2.975719 6 N px 97 -2.302827 4 C s 10 2.236737 1 C s 24 2.153431 1 C dxx Vector 135 Occ=0.000000D+00 E= 2.022119D+00 MO Center= -1.4D-01, -1.1D-01, 1.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.363151 6 N s 68 2.687339 3 N s 188 -2.442210 7 N s 155 -2.151530 6 N s 113 1.472808 4 C dxz 26 -1.418060 1 C dxz 186 1.386496 7 N py 86 1.326521 3 N dyz 72 -1.305564 3 N s 157 1.247590 6 N py Vector 136 Occ=0.000000D+00 E= 2.031284D+00 MO Center= 4.0D-01, 1.6D-01, 7.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 17.036184 6 N s 159 -13.231339 6 N s 188 7.776182 7 N s 68 -6.610134 3 N s 101 5.701755 4 C s 72 4.653644 3 N s 14 -4.193403 1 C s 184 -3.948045 7 N s 225 -3.963583 10 H s 161 3.657554 6 N py Vector 137 Occ=0.000000D+00 E= 2.050003D+00 MO Center= -5.1D-01, -1.0D+00, 2.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.399913 6 N s 159 -2.963203 6 N s 28 2.277086 1 C dyz 57 1.688730 2 O dyz 184 1.615576 7 N s 188 1.614977 7 N s 160 1.434794 6 N px 73 1.403948 3 N px 26 1.373694 1 C dxz 84 -1.331067 3 N dxz Vector 138 Occ=0.000000D+00 E= 2.112352D+00 MO Center= 1.6D-01, -4.0D-01, 7.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.857520 3 N s 10 -4.879425 1 C s 99 3.638059 4 C py 157 -3.272176 6 N py 186 -2.941938 7 N py 159 -2.823645 6 N s 184 2.787328 7 N s 201 -2.688157 7 N dyy 185 -2.632669 7 N px 155 2.533432 6 N s Vector 139 Occ=0.000000D+00 E= 2.145711D+00 MO Center= -2.3D-02, 2.4D-02, 2.4D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.679230 9 H s 72 5.709049 3 N s 39 -5.450985 2 O s 159 5.478123 6 N s 188 -5.305319 7 N s 225 4.627862 10 H s 114 4.494515 4 C dyy 126 -3.785611 5 O s 82 -3.761839 3 N dxx 184 3.652606 7 N s Vector 140 Occ=0.000000D+00 E= 2.174671D+00 MO Center= -2.0D-01, -4.8D-01, 1.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.579117 2 O s 184 5.549833 7 N s 114 4.466621 4 C dyy 205 -4.434246 8 H s 225 3.485513 10 H s 68 3.298986 3 N s 40 3.167255 2 O px 27 -2.996338 1 C dyy 25 -2.734332 1 C dxy 126 -2.706986 5 O s Vector 141 Occ=0.000000D+00 E= 2.209389D+00 MO Center= 2.2D-01, -7.5D-01, 1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.701320 7 N s 188 -8.218221 7 N s 155 -6.466064 6 N s 159 4.285089 6 N s 25 3.978597 1 C dxy 68 -3.910449 3 N s 180 -3.645582 7 N s 14 3.505880 1 C s 203 -3.005293 7 N dzz 198 -2.909916 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.228321D+00 MO Center= -1.6D-01, 1.5D+00, -7.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 3.006469 4 C dyz 144 2.036503 5 O dyz 155 1.733195 6 N s 184 -1.643596 7 N s 129 -1.298150 5 O pz 159 -1.205887 6 N s 12 0.961242 1 C py 225 -0.960810 10 H s 171 -0.900874 6 N dxz 101 0.747959 4 C s Vector 143 Occ=0.000000D+00 E= 2.243985D+00 MO Center= 3.4D-01, -1.6D-01, 9.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.624884 7 N s 184 -5.165276 7 N s 215 3.167336 9 H s 14 -3.074878 1 C s 130 -2.616826 5 O s 12 -2.542291 1 C py 43 -2.524537 2 O s 225 2.448823 10 H s 159 -2.344308 6 N s 99 2.193858 4 C py Vector 144 Occ=0.000000D+00 E= 2.380996D+00 MO Center= 1.1D-01, 4.8D-01, -3.8D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.198650 6 N s 225 -4.819024 10 H s 215 4.489908 9 H s 188 -4.424276 7 N s 72 -4.167831 3 N s 155 -4.143694 6 N s 112 3.785439 4 C dxy 169 3.784437 6 N dxx 82 -3.602082 3 N dxx 151 3.302042 6 N s Vector 145 Occ=0.000000D+00 E= 2.396367D+00 MO Center= -4.1D-01, -9.9D-01, 4.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 5.611802 8 H s 159 5.302465 6 N s 155 -5.092051 6 N s 39 -4.882573 2 O s 188 -4.025743 7 N s 215 -3.227960 9 H s 68 -3.178457 3 N s 70 2.858323 3 N py 69 -2.661166 3 N px 10 2.548153 1 C s Vector 146 Occ=0.000000D+00 E= 2.543435D+00 MO Center= -2.4D-01, -1.0D+00, 9.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.634056 2 O s 12 4.045252 1 C py 225 -3.815082 10 H s 41 3.417345 2 O py 156 2.653318 6 N px 11 2.565929 1 C px 27 -2.487175 1 C dyy 157 2.486442 6 N py 6 -2.440507 1 C s 40 2.368582 2 O px Vector 147 Occ=0.000000D+00 E= 2.596957D+00 MO Center= -4.2D-01, -1.2D+00, 7.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.151992 2 O s 25 -4.131773 1 C dxy 12 3.073808 1 C py 184 2.208015 7 N s 14 2.178159 1 C s 205 -2.187233 8 H s 41 2.067441 2 O py 24 -1.975614 1 C dxx 68 -1.809299 3 N s 6 -1.702019 1 C s Vector 148 Occ=0.000000D+00 E= 2.668140D+00 MO Center= 4.3D-02, 1.3D+00, -7.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.122065 4 C dxy 159 -3.743881 6 N s 188 2.990089 7 N s 25 2.948568 1 C dxy 126 2.661214 5 O s 14 -2.311515 1 C s 101 2.260080 4 C s 155 2.267777 6 N s 39 -2.011127 2 O s 172 -1.862639 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.714842D+00 MO Center= -2.5D-01, 1.9D+00, -1.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.055596 5 O s 99 -7.447402 4 C py 128 -6.237063 5 O py 39 -6.082592 2 O s 184 4.995058 7 N s 93 -4.637912 4 C s 12 -4.565761 1 C py 155 -4.514482 6 N s 114 -4.131049 4 C dyy 97 -3.419211 4 C s Vector 150 Occ=0.000000D+00 E= 2.807464D+00 MO Center= -6.3D-01, -1.8D+00, 1.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.552999 4 C s 68 -4.535909 3 N s 14 -4.382098 1 C s 16 -4.201947 1 C py 39 3.486133 2 O s 43 -3.463163 2 O s 188 2.903413 7 N s 10 2.840215 1 C s 72 2.477581 3 N s 159 -2.393877 6 N s Vector 151 Occ=0.000000D+00 E= 2.888755D+00 MO Center= -2.6D-01, -6.4D-01, 5.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.717612 1 C pz 5 -1.208443 1 C pz 73 -0.874810 3 N px 160 -0.872634 6 N px 226 0.713518 10 H s 10 0.685977 1 C s 216 -0.688228 9 H s 96 0.680189 4 C pz 13 -0.665061 1 C pz 69 -0.574627 3 N px Vector 152 Occ=0.000000D+00 E= 2.912580D+00 MO Center= -1.7D-01, 8.3D-01, -7.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.738951 4 C pz 92 -1.185108 4 C pz 100 -0.823685 4 C pz 9 -0.712721 1 C pz 160 -0.633463 6 N px 144 0.615056 5 O dyz 73 -0.518558 3 N px 5 0.480999 1 C pz 226 0.471546 10 H s 115 0.430377 4 C dyz Vector 153 Occ=0.000000D+00 E= 3.072466D+00 MO Center= -1.2D-02, 5.2D-01, -2.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.728006 7 N s 69 4.682049 3 N px 215 4.609488 9 H s 225 -4.501337 10 H s 159 -4.007398 6 N s 156 3.856826 6 N px 188 2.563753 7 N s 11 -2.326445 1 C px 72 2.335211 3 N s 14 -2.160294 1 C s Vector 154 Occ=0.000000D+00 E= 3.196564D+00 MO Center= -5.7D-01, 5.8D-01, -1.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.380933 5 O s 39 5.247257 2 O s 43 -3.259023 2 O s 143 -2.179459 5 O dyy 99 -2.155379 4 C py 140 -2.048778 5 O dxx 145 -2.033123 5 O dzz 130 -1.863053 5 O s 184 -1.773720 7 N s 155 -1.739997 6 N s Vector 155 Occ=0.000000D+00 E= 3.228304D+00 MO Center= -5.3D-01, -1.4D-01, -3.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.579224 5 O s 39 -6.457452 2 O s 12 -3.189046 1 C py 159 2.602772 6 N s 69 2.171654 3 N px 114 -2.149433 4 C dyy 188 -2.133770 7 N s 72 2.043958 3 N s 53 1.887715 2 O dxx 93 -1.870455 4 C s Vector 156 Occ=0.000000D+00 E= 3.247229D+00 MO Center= -2.4D-01, 1.4D-02, 7.1D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.215806 5 O s 39 -2.598086 2 O s 99 -2.512011 4 C py 69 -2.194686 3 N px 72 -2.165777 3 N s 155 -2.026673 6 N s 184 1.885870 7 N s 68 -1.737759 3 N s 114 1.592761 4 C dyy 14 1.560328 1 C s Vector 157 Occ=0.000000D+00 E= 3.275478D+00 MO Center= -1.5D-01, 1.8D-01, -1.2D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.568798 7 N s 126 5.476479 5 O s 39 -4.940850 2 O s 99 -4.812510 4 C py 155 -4.207342 6 N s 72 -3.527403 3 N s 68 -3.225162 3 N s 69 -3.151301 3 N px 157 2.794929 6 N py 156 2.773917 6 N px Vector 158 Occ=0.000000D+00 E= 3.285736D+00 MO Center= -2.4D-01, 8.4D-02, -2.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.407255 3 N px 22 -1.278879 1 C dyz 215 1.267606 9 H s 107 -0.999643 4 C dxz 28 0.884792 1 C dyz 225 -0.705402 10 H s 126 0.700800 5 O s 156 0.661965 6 N px 184 0.638227 7 N s 72 0.628779 3 N s Vector 159 Occ=0.000000D+00 E= 3.334706D+00 MO Center= -1.9D-01, 4.3D-01, -3.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.225421 7 N s 39 -1.960016 2 O s 155 -1.708691 6 N s 11 -1.478193 1 C px 99 -1.440646 4 C py 126 1.342486 5 O s 107 1.331722 4 C dxz 157 1.246064 6 N py 113 -1.154060 4 C dxz 68 -1.115450 3 N s Vector 160 Occ=0.000000D+00 E= 3.400535D+00 MO Center= -2.8D-01, 4.5D-01, -5.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.367751 4 C s 68 -3.846503 3 N s 155 -3.240985 6 N s 99 -3.150282 4 C py 184 2.960562 7 N s 10 -2.308914 1 C s 11 -1.992961 1 C px 159 -1.537016 6 N s 130 1.490958 5 O s 95 1.447224 4 C py Vector 161 Occ=0.000000D+00 E= 3.442018D+00 MO Center= -1.7D-01, 5.0D-01, -3.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.503720 4 C dyz 115 -1.307475 4 C dyz 184 1.030910 7 N s 10 -0.991875 1 C s 22 0.945890 1 C dyz 28 -0.948318 1 C dyz 126 0.804433 5 O s 26 -0.800345 1 C dxz 99 -0.679672 4 C py 20 0.594926 1 C dxz Vector 162 Occ=0.000000D+00 E= 3.446285D+00 MO Center= -1.2D-01, -1.0D-01, 2.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.523837 7 N s 10 4.136449 1 C s 126 -3.527921 5 O s 155 3.096667 6 N s 159 -2.021385 6 N s 11 1.953990 1 C px 39 1.922483 2 O s 99 1.821137 4 C py 101 1.692472 4 C s 12 1.604500 1 C py Vector 163 Occ=0.000000D+00 E= 3.464759D+00 MO Center= -2.6D-01, 2.5D-01, -3.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.610493 6 N s 97 -3.222238 4 C s 156 -2.488455 6 N px 10 -2.024408 1 C s 98 -1.693033 4 C px 112 1.689489 4 C dxy 225 1.666388 10 H s 39 -1.559205 2 O s 25 1.466418 1 C dxy 99 1.409069 4 C py Vector 164 Occ=0.000000D+00 E= 3.531025D+00 MO Center= -2.3D-01, 4.6D-01, -4.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.909295 3 N s 97 -2.787389 4 C s 112 -2.545713 4 C dxy 69 2.388673 3 N px 94 2.099373 4 C px 99 2.101892 4 C py 98 2.065109 4 C px 70 1.761235 3 N py 27 -1.619752 1 C dyy 72 1.495012 3 N s Vector 165 Occ=0.000000D+00 E= 3.571391D+00 MO Center= 1.1D-02, 1.8D-01, 1.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.900896 3 N s 155 3.804000 6 N s 69 3.231143 3 N px 10 -3.075120 1 C s 215 2.846219 9 H s 126 -2.639972 5 O s 68 2.622963 3 N s 99 2.270693 4 C py 112 -2.107593 4 C dxy 225 -1.969945 10 H s Vector 166 Occ=0.000000D+00 E= 3.617352D+00 MO Center= -1.5D-01, -3.2D-01, 3.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.252627 1 C s 97 -3.321852 4 C s 70 2.896855 3 N py 99 2.150565 4 C py 215 1.973650 9 H s 184 1.622429 7 N s 7 -1.604786 1 C px 12 1.500197 1 C py 69 1.502491 3 N px 29 -1.321133 1 C dzz Vector 167 Occ=0.000000D+00 E= 3.665650D+00 MO Center= 7.7D-02, -1.8D-01, 6.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.287823 2 O s 184 -5.199819 7 N s 159 4.289790 6 N s 126 -3.793591 5 O s 188 -3.656320 7 N s 10 3.493195 1 C s 155 3.462084 6 N s 25 -3.337491 1 C dxy 12 3.273756 1 C py 185 2.406015 7 N px Vector 168 Occ=0.000000D+00 E= 3.675983D+00 MO Center= 9.1D-02, 1.1D-01, 2.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.232525 1 C s 184 -3.343413 7 N s 188 -2.725804 7 N s 159 2.621445 6 N s 39 2.349843 2 O s 126 -2.168990 5 O s 155 2.138471 6 N s 12 1.893233 1 C py 99 1.436744 4 C py 185 1.429024 7 N px Vector 169 Occ=0.000000D+00 E= 3.698658D+00 MO Center= -3.2D-01, 2.3D-02, -3.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.227484 2 O s 10 -2.736923 1 C s 126 2.122731 5 O s 8 2.005190 1 C py 25 -1.701380 1 C dxy 95 -1.653493 4 C py 215 1.622097 9 H s 68 -1.585440 3 N s 97 -1.443594 4 C s 85 -1.323962 3 N dyy Vector 170 Occ=0.000000D+00 E= 3.756865D+00 MO Center= -2.9D-01, -2.6D+00, 2.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.197938 8 H pz 213 -0.705650 8 H pz 26 0.550942 1 C dxz 69 -0.360265 3 N px 215 -0.342374 9 H s 25 0.319101 1 C dxy 46 0.316045 2 O pz 17 -0.304510 1 C pz 191 0.298268 7 N pz 57 0.294287 2 O dyz Vector 171 Occ=0.000000D+00 E= 3.790896D+00 MO Center= -1.7D-01, 3.6D-01, -2.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -2.035971 6 N s 97 1.968542 4 C s 99 -1.438075 4 C py 159 -1.410388 6 N s 156 1.323904 6 N px 126 1.314433 5 O s 184 1.208482 7 N s 25 1.058010 1 C dxy 68 -0.915448 3 N s 39 -0.813487 2 O s Vector 172 Occ=0.000000D+00 E= 3.834764D+00 MO Center= -2.9D-01, 3.1D-02, -1.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.603072 3 N s 99 4.567398 4 C py 97 -4.485285 4 C s 69 4.062342 3 N px 126 -4.022190 5 O s 155 3.994134 6 N s 10 -3.596927 1 C s 72 3.373161 3 N s 156 -2.360612 6 N px 12 -2.271340 1 C py Vector 173 Occ=0.000000D+00 E= 3.927086D+00 MO Center= 3.3D-01, 3.7D-01, 2.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.523847 7 N s 97 2.849990 4 C s 39 -2.824387 2 O s 12 -2.255601 1 C py 10 -2.222826 1 C s 188 2.032037 7 N s 111 -1.820870 4 C dxx 93 -1.652271 4 C s 112 -1.648780 4 C dxy 226 -1.633570 10 H s Vector 174 Occ=0.000000D+00 E= 3.963261D+00 MO Center= 1.0D+00, -1.7D-01, 1.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.234666 4 C s 99 -1.678479 4 C py 155 -1.526803 6 N s 126 1.267305 5 O s 156 1.212520 6 N px 68 -1.107688 3 N s 183 -1.107051 7 N pz 72 -1.044147 3 N s 157 1.014641 6 N py 69 -0.995258 3 N px Vector 175 Occ=0.000000D+00 E= 4.035509D+00 MO Center= -3.5D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.449082 3 N s 184 -3.121483 7 N s 155 2.824595 6 N s 99 2.159383 4 C py 11 2.018575 1 C px 70 -1.956471 3 N py 12 -1.925319 1 C py 188 -1.807620 7 N s 69 1.680366 3 N px 97 -1.480740 4 C s Vector 176 Occ=0.000000D+00 E= 4.052086D+00 MO Center= -4.3D-01, 1.5D-01, -2.6D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.747012 3 N s 25 1.623580 1 C dxy 39 -1.533428 2 O s 216 1.422710 9 H s 73 1.354951 3 N px 69 1.191264 3 N px 12 -1.163877 1 C py 71 1.114155 3 N pz 226 -0.967853 10 H s 97 -0.902337 4 C s Vector 177 Occ=0.000000D+00 E= 4.071720D+00 MO Center= -3.9D-01, -1.6D-01, -1.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.372879 1 C dxy 10 2.005904 1 C s 68 -1.859270 3 N s 97 1.684069 4 C s 155 -1.495917 6 N s 39 -1.387116 2 O s 226 -1.340974 10 H s 99 -1.301115 4 C py 72 -1.254186 3 N s 156 1.250790 6 N px Vector 178 Occ=0.000000D+00 E= 4.099717D+00 MO Center= 8.0D-01, 1.6D-01, 1.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.559177 3 N s 155 1.504616 6 N s 12 -1.362517 1 C py 156 -1.367701 6 N px 98 -1.317893 4 C px 158 -1.256889 6 N pz 99 1.250472 4 C py 39 -1.243724 2 O s 126 -1.126385 5 O s 154 1.072449 6 N pz Vector 179 Occ=0.000000D+00 E= 4.126816D+00 MO Center= 2.7D-01, 1.4D-01, 3.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.255476 7 N s 157 2.676985 6 N py 39 -2.157207 2 O s 12 -1.921623 1 C py 98 -1.842427 4 C px 70 -1.464352 3 N py 186 1.386665 7 N py 25 1.302190 1 C dxy 82 -1.224931 3 N dxx 188 1.200664 7 N s Vector 180 Occ=0.000000D+00 E= 4.173583D+00 MO Center= -4.5D-01, -9.3D-01, 6.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.867008 3 N s 99 3.867134 4 C py 184 -3.474204 7 N s 155 3.407519 6 N s 159 3.265486 6 N s 126 -3.159525 5 O s 97 -2.962132 4 C s 188 -2.573925 7 N s 72 2.122516 3 N s 11 1.866113 1 C px Vector 181 Occ=0.000000D+00 E= 4.220657D+00 MO Center= 4.4D-01, 1.6D-01, 7.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.818129 6 N s 68 3.287237 3 N s 184 2.123701 7 N s 93 -2.077257 4 C s 114 -2.013816 4 C dyy 111 -1.923028 4 C dxx 69 1.887539 3 N px 156 -1.891568 6 N px 101 1.875144 4 C s 159 -1.822067 6 N s Vector 182 Occ=0.000000D+00 E= 4.314155D+00 MO Center= 2.6D-02, -4.1D-01, 7.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.228075 3 N s 97 -3.734921 4 C s 69 2.838832 3 N px 70 -2.459191 3 N py 11 2.412552 1 C px 155 2.358834 6 N s 39 2.282701 2 O s 10 -2.109736 1 C s 72 1.989472 3 N s 98 -1.878398 4 C px Vector 183 Occ=0.000000D+00 E= 4.323521D+00 MO Center= -4.3D-01, 1.5D-01, -3.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.555596 4 C s 68 -3.935113 3 N s 114 3.131291 4 C dyy 156 3.038010 6 N px 69 -2.902737 3 N px 99 -2.674278 4 C py 155 -2.660507 6 N s 184 -2.138688 7 N s 11 1.911487 1 C px 39 1.697509 2 O s Vector 184 Occ=0.000000D+00 E= 4.868806D+00 MO Center= 1.1D-01, -5.1D-02, 4.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.305125 3 N dyz 167 0.908969 6 N dyz 86 -0.896659 3 N dyz 184 -0.890326 7 N s 196 0.822720 7 N dyz 173 -0.783144 6 N dyz 194 0.723178 7 N dxz 202 -0.690909 7 N dyz 11 0.593522 1 C px 200 -0.563337 7 N dxz Vector 185 Occ=0.000000D+00 E= 4.906145D+00 MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.169608 6 N dxz 167 -1.010160 6 N dyz 194 1.014054 7 N dxz 184 -0.978823 7 N s 171 -0.878844 6 N dxz 155 -0.779353 6 N s 200 -0.742759 7 N dxz 173 0.690478 6 N dyz 69 -0.611223 3 N px 98 0.569555 4 C px Vector 186 Occ=0.000000D+00 E= 4.914354D+00 MO Center= 6.3D-01, -5.7D-01, 1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.609369 7 N s 6 -3.134491 1 C s 24 -2.535254 1 C dxx 27 -2.024847 1 C dyy 185 -1.954239 7 N px 181 -1.878664 7 N px 68 -1.859605 3 N s 7 -1.666913 1 C px 198 1.667063 7 N dxx 10 1.566054 1 C s Vector 187 Occ=0.000000D+00 E= 4.950988D+00 MO Center= 6.3D-01, -6.3D-01, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.577525 7 N dyz 202 -1.215421 7 N dyz 10 -0.891029 1 C s 194 -0.782609 7 N dxz 80 -0.645558 3 N dyz 86 0.638912 3 N dyz 200 0.539003 7 N dxz 28 0.532672 1 C dyz 68 0.492338 3 N s 187 -0.465697 7 N pz Vector 188 Occ=0.000000D+00 E= 4.974209D+00 MO Center= 1.3D-01, 1.0D-01, 3.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.137085 4 C s 10 2.913265 1 C s 155 2.578578 6 N s 184 -2.298739 7 N s 93 1.513015 4 C s 66 -1.324517 3 N py 95 -1.220997 4 C py 157 -1.169240 6 N py 83 -1.158056 3 N dxy 6 -1.138277 1 C s Vector 189 Occ=0.000000D+00 E= 5.001718D+00 MO Center= 1.7D-01, 2.9D-01, 3.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.608113 1 C s 97 -1.194137 4 C s 167 1.155328 6 N dyz 80 -0.986010 3 N dyz 173 -0.956637 6 N dyz 86 0.810555 3 N dyz 155 0.710076 6 N s 84 0.697124 3 N dxz 78 -0.687236 3 N dxz 184 -0.683854 7 N s Vector 190 Occ=0.000000D+00 E= 5.031962D+00 MO Center= -7.3D-01, -7.3D-02, -8.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.531940 3 N dxz 84 -1.412593 3 N dxz 184 -1.162256 7 N s 68 -1.148540 3 N s 10 1.113960 1 C s 69 -0.932998 3 N px 80 -0.691705 3 N dyz 86 0.610010 3 N dyz 215 -0.565823 9 H s 28 0.545087 1 C dyz Vector 191 Occ=0.000000D+00 E= 5.072450D+00 MO Center= 6.0D-01, 2.8D-02, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.365489 6 N dxz 171 -1.276517 6 N dxz 68 -1.228431 3 N s 10 1.219652 1 C s 200 1.001233 7 N dxz 194 -0.988004 7 N dxz 184 -0.967247 7 N s 26 0.671345 1 C dxz 155 -0.642786 6 N s 97 0.627045 4 C s Vector 192 Occ=0.000000D+00 E= 5.091121D+00 MO Center= 1.5D-01, 3.3D-01, 1.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.131860 3 N s 184 3.704849 7 N s 97 -2.546016 4 C s 188 -2.426836 7 N s 157 2.270453 6 N py 159 2.242917 6 N s 10 -2.182345 1 C s 186 1.862184 7 N py 126 1.533132 5 O s 155 -1.515087 6 N s Vector 193 Occ=0.000000D+00 E= 5.109132D+00 MO Center= -7.0D-01, -1.3D+00, 5.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.275006 2 O pz 155 -1.056407 6 N s 34 -1.034375 2 O pz 10 0.845189 1 C s 42 -0.821560 2 O pz 84 -0.708814 3 N dxz 78 0.694873 3 N dxz 188 -0.681662 7 N s 184 -0.654357 7 N s 25 0.561729 1 C dxy Vector 194 Occ=0.000000D+00 E= 5.122128D+00 MO Center= -1.7D-01, 1.9D-01, -2.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.600301 7 N s 10 2.497868 1 C s 155 -1.753714 6 N s 215 1.681229 9 H s 65 1.186894 3 N px 82 -1.065782 3 N dxx 25 0.975303 1 C dxy 97 0.955543 4 C s 69 0.887697 3 N px 6 -0.869003 1 C s Vector 195 Occ=0.000000D+00 E= 5.154589D+00 MO Center= 6.5D-01, 1.2D-01, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.504932 3 N s 170 2.197814 6 N dxy 157 -1.967819 6 N py 155 -1.910401 6 N s 101 -1.751565 4 C s 126 -1.760022 5 O s 14 1.664289 1 C s 39 1.554119 2 O s 98 1.519130 4 C px 93 1.402005 4 C s Vector 196 Occ=0.000000D+00 E= 5.206165D+00 MO Center= -2.7D-01, 2.1D+00, -2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.449775 5 O pz 121 -1.171816 5 O pz 129 -0.860309 5 O pz 184 -0.857476 7 N s 68 -0.729737 3 N s 133 0.497632 5 O pz 104 -0.470032 4 C pz 171 0.463031 6 N dxz 155 0.440762 6 N s 84 -0.405199 3 N dxz Vector 197 Occ=0.000000D+00 E= 5.227946D+00 MO Center= 1.4D-01, 1.1D-01, 3.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.564383 7 N s 68 2.044617 3 N s 126 1.957746 5 O s 12 -1.863145 1 C py 170 -1.842494 6 N dxy 185 -1.752236 7 N px 83 -1.615095 3 N dxy 199 -1.486142 7 N dxy 99 -1.383865 4 C py 6 -1.346265 1 C s Vector 198 Occ=0.000000D+00 E= 5.276312D+00 MO Center= 7.0D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.806417 6 N s 184 -5.738886 7 N s 186 -2.361643 7 N py 39 1.953617 2 O s 12 1.920936 1 C py 159 -1.764625 6 N s 11 1.730092 1 C px 199 1.600761 7 N dxy 193 -1.321532 7 N dxy 97 -1.224401 4 C s Vector 199 Occ=0.000000D+00 E= 5.296817D+00 MO Center= -4.5D-01, -3.8D-02, -4.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.720911 6 N s 188 -3.492493 7 N s 101 -3.314451 4 C s 155 -3.167363 6 N s 68 -3.151296 3 N s 83 -2.912795 3 N dxy 14 2.848652 1 C s 99 -2.147271 4 C py 93 2.002865 4 C s 186 1.645808 7 N py Vector 200 Occ=0.000000D+00 E= 5.327547D+00 MO Center= 5.7D-01, 2.0D-01, 9.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.406050 6 N s 184 -2.234918 7 N s 99 1.873683 4 C py 126 -1.434970 5 O s 156 -1.247159 6 N px 130 -1.016711 5 O s 98 -1.002992 4 C px 186 -0.979802 7 N py 170 -0.956282 6 N dxy 112 0.944084 4 C dxy Vector 201 Occ=0.000000D+00 E= 5.392920D+00 MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.117705 7 N s 10 1.953916 1 C s 159 1.582302 6 N s 14 1.356668 1 C s 216 -1.186528 9 H s 6 -1.110188 1 C s 85 1.107728 3 N dyy 101 -1.092326 4 C s 123 -1.076272 5 O px 24 -1.070561 1 C dxx Vector 202 Occ=0.000000D+00 E= 5.592502D+00 MO Center= 7.9D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.575424 7 N s 155 -3.805534 6 N s 159 2.953726 6 N s 188 -2.661534 7 N s 25 2.644902 1 C dxy 180 -1.908090 7 N s 97 -1.766438 4 C s 101 -1.712681 4 C s 225 1.687782 10 H s 203 -1.471054 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.751113D+00 MO Center= 2.1D-02, 3.2D-01, -5.2D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.743268 7 N s 159 -2.614792 6 N s 72 2.439692 3 N s 215 2.444896 9 H s 112 -2.347836 4 C dxy 65 1.756582 3 N px 225 -1.742968 10 H s 152 1.728675 6 N px 69 1.479263 3 N px 68 -1.420350 3 N s Vector 204 Occ=0.000000D+00 E= 5.792952D+00 MO Center= 2.8D-01, 2.2D-01, 4.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.962542 4 C s 114 -1.640982 4 C dyy 126 1.433225 5 O s 156 1.411015 6 N px 99 -1.372706 4 C py 159 -1.180003 6 N s 82 1.144269 3 N dxx 12 1.117421 1 C py 170 1.108426 6 N dxy 226 -1.106813 10 H s Vector 205 Occ=0.000000D+00 E= 5.798388D+00 MO Center= -3.8D-01, -9.9D-01, 6.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.105348 7 N s 112 -2.037919 4 C dxy 68 1.959093 3 N s 69 1.663930 3 N px 10 -1.568554 1 C s 12 -1.550683 1 C py 25 -1.446891 1 C dxy 36 1.432759 2 O px 72 1.412684 3 N s 159 -1.370223 6 N s Vector 206 Occ=0.000000D+00 E= 5.961869D+00 MO Center= -1.4D-01, -5.7D-01, 6.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.586850 6 N s 27 -2.134931 1 C dyy 68 1.731344 3 N s 7 1.617175 1 C px 112 1.452014 4 C dxy 11 1.414306 1 C px 114 -1.411096 4 C dyy 184 -1.405225 7 N s 72 1.330519 3 N s 170 1.324281 6 N dxy Vector 207 Occ=0.000000D+00 E= 5.992519D+00 MO Center= -7.4D-02, 3.3D-01, -1.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.729813 3 N s 215 -3.236725 9 H s 225 2.831182 10 H s 155 -2.431368 6 N s 82 2.126632 3 N dxx 170 -1.719584 6 N dxy 159 1.577142 6 N s 156 -1.527563 6 N px 221 -1.484506 9 H px 72 -1.403554 3 N s Vector 208 Occ=0.000000D+00 E= 6.283454D+00 MO Center= -5.9D-01, -1.4D+00, 8.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.517755 1 C dxy 37 -1.999045 2 O py 8 -1.574575 1 C py 27 1.430318 1 C dyy 54 -1.350240 2 O dxy 93 1.241695 4 C s 7 -1.235235 1 C px 155 -1.204828 6 N s 101 -1.177855 4 C s 33 1.132405 2 O py Vector 209 Occ=0.000000D+00 E= 6.614956D+00 MO Center= -3.0D-01, 1.7D+00, -1.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.521577 4 C dyy 95 2.878124 4 C py 124 2.383971 5 O py 93 2.088850 4 C s 25 -1.771539 1 C dxy 143 -1.704684 5 O dyy 155 -1.673421 6 N s 126 -1.639621 5 O s 112 -1.536282 4 C dxy 128 1.486785 5 O py Vector 210 Occ=0.000000D+00 E= 6.841874D+00 MO Center= -4.3D-01, 1.7D+00, -1.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.693591 5 O dxz 142 -0.881349 5 O dxz 49 0.611597 2 O dxz 113 0.428938 4 C dxz 138 0.399532 5 O dyz 51 -0.377296 2 O dyz 55 -0.360863 2 O dxz 134 -0.258165 5 O dxx 57 0.226066 2 O dyz 139 0.226146 5 O dzz Vector 211 Occ=0.000000D+00 E= 6.863990D+00 MO Center= -8.3D-01, -1.5D+00, 4.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.588934 2 O dxz 55 -0.960695 2 O dxz 136 -0.730117 5 O dxz 51 -0.601909 2 O dyz 142 0.391104 5 O dxz 57 0.376241 2 O dyz 52 0.345431 2 O dzz 26 0.324579 1 C dxz 48 0.283916 2 O dxy 28 -0.280833 1 C dyz Vector 212 Occ=0.000000D+00 E= 6.910390D+00 MO Center= -3.4D-01, 2.4D+00, -2.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.420069 4 C dyy 126 -1.002943 5 O s 134 -0.924610 5 O dxx 95 0.887414 4 C py 112 -0.871812 4 C dxy 139 0.867591 5 O dzz 93 0.680682 4 C s 99 0.678718 4 C py 124 0.658507 5 O py 159 0.654477 6 N s Vector 213 Occ=0.000000D+00 E= 6.931320D+00 MO Center= -9.1D-01, -2.1D+00, 8.8D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.790318 2 O dyz 57 -1.210034 2 O dyz 49 0.784673 2 O dxz 28 -0.627178 1 C dyz 55 -0.518519 2 O dxz 26 -0.445031 1 C dxz 42 -0.345452 2 O pz 215 0.289900 9 H s 84 0.238598 3 N dxz 48 -0.224514 2 O dxy Vector 214 Occ=0.000000D+00 E= 7.087821D+00 MO Center= -3.4D-01, 2.4D+00, -2.3D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.919089 5 O dyz 144 -1.426425 5 O dyz 115 -1.026854 4 C dyz 129 0.531260 5 O pz 135 -0.335977 5 O dxy 136 -0.334483 5 O dxz 171 0.268300 6 N dxz 141 0.254960 5 O dxy 142 0.250375 5 O dxz 84 -0.235206 3 N dxz Vector 215 Occ=0.000000D+00 E= 7.181601D+00 MO Center= -9.0D-01, -2.0D+00, 8.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.541858 2 O s 40 1.884532 2 O px 27 -1.650510 1 C dyy 205 -1.597061 8 H s 184 1.426205 7 N s 47 -1.054055 2 O dxx 25 1.035886 1 C dxy 6 -1.019565 1 C s 159 -0.960934 6 N s 58 -0.933191 2 O dzz Vector 216 Occ=0.000000D+00 E= 7.294152D+00 MO Center= -6.9D-01, -4.3D-01, -3.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.122658 2 O s 126 3.104536 5 O s 41 1.475755 2 O py 159 -1.465080 6 N s 128 -1.441337 5 O py 24 -1.356654 1 C dxx 114 -1.284640 4 C dyy 111 -1.265428 4 C dxx 6 -1.155244 1 C s 25 -1.125851 1 C dxy Vector 217 Occ=0.000000D+00 E= 7.308480D+00 MO Center= -3.3D-01, 2.4D+00, -2.3D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.646374 4 C dxy 135 -1.800592 5 O dxy 141 1.715597 5 O dxy 127 -0.993717 5 O px 184 -0.897025 7 N s 151 0.678790 6 N s 159 0.645427 6 N s 111 -0.641089 4 C dxx 64 -0.588813 3 N s 169 0.571057 6 N dxx Vector 218 Occ=0.000000D+00 E= 7.360095D+00 MO Center= -6.0D-01, 2.2D-01, -7.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.946707 5 O s 39 5.457286 2 O s 99 2.769217 4 C py 114 2.664967 4 C dyy 12 2.536923 1 C py 128 2.536066 5 O py 184 -1.656315 7 N s 93 1.492558 4 C s 24 -1.456703 1 C dxx 6 -1.345633 1 C s Vector 219 Occ=0.000000D+00 E= 7.445072D+00 MO Center= -8.9D-01, -1.8D+00, 6.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.161737 7 N s 126 2.892857 5 O s 159 -2.722284 6 N s 101 2.572629 4 C s 41 -2.473303 2 O py 54 -2.262031 2 O dxy 11 -2.224320 1 C px 14 -2.215319 1 C s 184 2.071776 7 N s 48 1.962824 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.782100D+00 MO Center= -2.8D-01, -7.8D-01, 6.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.198437 1 C s 6 5.575086 1 C s 97 3.498241 4 C s 18 -3.082353 1 C dxx 23 -3.083511 1 C dzz 21 -3.048171 1 C dyy 24 -2.959597 1 C dxx 27 -2.937158 1 C dyy 29 -2.895785 1 C dzz 2 -1.756312 1 C s Vector 221 Occ=0.000000D+00 E= 8.875125D+00 MO Center= -1.2D-01, 1.1D+00, -9.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.062498 4 C s 93 5.458930 4 C s 159 -3.573336 6 N s 114 -3.205727 4 C dyy 188 3.091669 7 N s 108 -3.060217 4 C dyy 110 -3.019702 4 C dzz 105 -2.990385 4 C dxx 116 -2.847106 4 C dzz 111 -2.791763 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273131D+01 MO Center= 1.0D+00, -2.1D-01, 2.0D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.182266 7 N s 155 -5.953433 6 N s 188 -5.034585 7 N s 180 4.913104 7 N s 159 4.483959 6 N s 151 -3.848261 6 N s 14 2.714070 1 C s 197 -2.503478 7 N dzz 192 -2.490204 7 N dxx 195 -2.430689 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281398D+01 MO Center= -9.6D-01, 1.6D-01, -1.4D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.655856 3 N s 64 6.404135 3 N s 81 -3.267542 3 N dzz 79 -3.220559 3 N dyy 76 -3.191553 3 N dxx 82 -3.042223 3 N dxx 85 -2.948415 3 N dyy 87 -2.802465 3 N dzz 72 -2.011104 3 N s 60 -1.878644 3 N s Vector 224 Occ=0.000000D+00 E= 1.288170D+01 MO Center= 1.0D+00, 3.8D-02, 1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.286095 6 N s 151 5.210893 6 N s 180 4.595633 7 N s 184 3.883985 7 N s 166 -2.543427 6 N dyy 168 -2.499787 6 N dzz 163 -2.458917 6 N dxx 172 -2.169515 6 N dyy 195 -2.126032 7 N dyy 169 -2.098682 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.767220D+01 MO Center= -8.6D-01, -1.6D+00, 5.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.173033 2 O s 39 6.137001 2 O s 47 -3.112587 2 O dxx 50 -3.104736 2 O dyy 52 -3.119439 2 O dzz 122 2.823832 5 O s 56 -2.637906 2 O dyy 58 -2.616314 2 O dzz 43 -2.601598 2 O s 53 -2.606038 2 O dxx Vector 226 Occ=0.000000D+00 E= 1.777577D+01 MO Center= -4.2D-01, 1.8D+00, -2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.969049 5 O s 122 6.934517 5 O s 39 -3.249630 2 O s 137 -3.125926 5 O dyy 134 -3.104873 5 O dxx 139 -3.111677 5 O dzz 99 -3.019444 4 C py 140 -2.774269 5 O dxx 145 -2.760548 5 O dzz 155 -2.709965 6 N s Vector 227 Occ=0.000000D+00 E= 3.579021D+01 MO Center= -1.0D-01, 1.1D+00, -9.6D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.357223 4 C s 93 5.082982 4 C s 89 -4.497421 4 C s 159 -4.036505 6 N s 111 -3.350053 4 C dxx 116 -3.340252 4 C dzz 188 3.303135 7 N s 114 -3.259099 4 C dyy 110 -2.833651 4 C dzz 105 -2.742092 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.587417D+01 MO Center= -2.8D-01, -8.7D-01, 7.0D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.771434 1 C s 6 5.246860 1 C s 2 -4.509078 1 C s 97 3.731844 4 C s 29 -3.316816 1 C dzz 27 -3.215677 1 C dyy 24 -3.140603 1 C dxx 23 -2.844140 1 C dzz 18 -2.727753 1 C dxx 21 -2.712944 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.024406D+01 MO Center= 7.2D-01, -3.5D-01, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.915679 7 N s 180 4.266841 7 N s 188 -3.746616 7 N s 176 -3.548132 7 N s 68 3.257924 3 N s 155 3.123663 6 N s 151 2.592053 6 N s 201 -2.205417 7 N dyy 203 -2.143417 7 N dzz 175 2.112119 7 N s Vector 230 Occ=0.000000D+00 E= 5.117827D+01 MO Center= 7.6D-01, 5.5D-02, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.282427 6 N s 184 -6.928424 7 N s 188 5.273482 7 N s 159 -4.910554 6 N s 68 3.871297 3 N s 147 -3.247579 6 N s 151 3.172682 6 N s 180 -2.739939 7 N s 176 2.657831 7 N s 101 2.643533 4 C s Vector 231 Occ=0.000000D+00 E= 5.133382D+01 MO Center= -4.3D-01, 2.8D-01, -7.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.103414 3 N s 155 -4.337723 6 N s 64 4.149817 3 N s 159 3.904652 6 N s 60 -3.864691 3 N s 82 -2.911380 3 N dxx 72 -2.854792 3 N s 85 -2.735968 3 N dyy 87 -2.546963 3 N dzz 151 -2.520873 6 N s Vector 232 Occ=0.000000D+00 E= 6.707009D+01 MO Center= -5.8D-01, 6.0D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.712821 5 O s 122 3.972277 5 O s 39 3.622970 2 O s 35 3.368621 2 O s 118 -3.366317 5 O s 31 -2.743445 2 O s 117 2.106719 5 O s 43 -1.985046 2 O s 140 -1.982306 5 O dxx 145 -1.979080 5 O dzz Vector 233 Occ=0.000000D+00 E= 6.741792D+01 MO Center= -7.0D-01, -3.3D-01, -4.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.888191 5 O s 39 5.853329 2 O s 35 3.968496 2 O s 31 -3.394006 2 O s 122 -3.061153 5 O s 184 -3.058066 7 N s 118 2.756731 5 O s 99 2.720377 4 C py 155 2.577539 6 N s 30 2.112870 2 O s center of mass -------------- x = -0.19913687 y = 0.11095712 z = 0.01362825 moments of inertia (a.u.) ------------------ 796.439928441628 -71.190409081883 -27.674830144815 -71.190409081883 249.072625881977 62.686180122772 -27.674830144815 62.686180122772 1025.836428237999 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.048529 5.142758 5.142758 -10.334045 1 0 1 0 -1.292008 -2.729872 -2.729872 4.167736 1 0 0 1 0.131865 -0.378069 -0.378069 0.888003 2 2 0 0 -25.450099 -80.631750 -80.631750 135.813400 2 1 1 0 2.267237 -18.140302 -18.140302 38.547841 2 1 0 1 -0.027644 -7.414232 -7.414232 14.800820 2 0 2 0 -33.176243 -221.709783 -221.709783 410.243323 2 0 1 1 0.273368 16.404163 16.404163 -32.534958 2 0 0 2 -30.193488 -17.688660 -17.688660 5.183833 Line search: step= 1.00 grad=-1.0D-05 hess= 6.3D-07 energy= -392.709036 mode=restrict new step= 4.00 predicted energy= -392.709057 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 21 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.29736069 -0.97399667 0.08205198 2 O 8.0000 -0.92545862 -2.14956212 0.09799806 3 N 7.0000 -1.00199532 0.16947671 -0.14061636 4 C 6.0000 -0.09943132 1.24433443 -0.10606787 5 O 8.0000 -0.33609978 2.41841272 -0.24641670 6 N 7.0000 1.08140823 0.60137984 0.13822054 7 N 7.0000 0.96143618 -0.77732058 0.23495399 8 H 1.0000 -0.27036176 -2.83351917 0.27525044 9 H 1.0000 -1.99947895 0.26777606 -0.21079288 10 H 1.0000 1.98634794 1.03326689 0.14306761 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.7684369965 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -10.3382530488 4.1481507102 0.9523989272 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 2182.3 Time prior to 1st pass: 2182.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7089985647 -6.95D+02 1.41D-04 3.73D-04 2189.6 d= 0,ls=0.0,diis 2 -392.7090559174 -5.74D-05 1.92D-05 1.03D-05 2196.5 d= 0,ls=0.0,diis 3 -392.7090585394 -2.62D-06 4.21D-06 8.66D-07 2203.2 d= 0,ls=0.0,diis 4 -392.7090586039 -6.45D-08 2.00D-06 6.22D-07 2210.1 Total DFT energy = -392.709058603886 One electron energy = -1134.635606165808 Coulomb energy = 488.982283321392 Exchange-Corr. energy = -49.824172756005 Nuclear repulsion energy = 302.768436996535 Numeric. integr. density = 51.999986663238 Total iterative time = 27.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970448D+01 MO Center= -9.3D-01, -2.1D+00, 9.8D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553998 2 O s 31 0.464393 2 O s 39 0.025242 2 O s Vector 2 Occ=2.000000D+00 E=-1.960252D+01 MO Center= -3.4D-01, 2.4D+00, -2.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553996 5 O s 118 0.464457 5 O s 126 0.029926 5 O s Vector 3 Occ=2.000000D+00 E=-1.482375D+01 MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560328 6 N s 147 0.458882 6 N s 155 0.039602 6 N s Vector 4 Occ=2.000000D+00 E=-1.481967D+01 MO Center= -1.0D+00, 1.7D-01, -1.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560311 3 N s 60 0.458891 3 N s 68 0.038089 3 N s Vector 5 Occ=2.000000D+00 E=-1.479209D+01 MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560345 7 N s 176 0.458862 7 N s 184 0.041003 7 N s 188 -0.029116 7 N s Vector 6 Occ=2.000000D+00 E=-1.069539D+01 MO Center= -3.0D-01, -9.7D-01, 8.2D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566484 1 C s 2 0.453217 1 C s 10 0.069724 1 C s 6 0.028117 1 C s Vector 7 Occ=2.000000D+00 E=-1.069095D+01 MO Center= -9.9D-02, 1.2D+00, -1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566501 4 C s 89 0.453286 4 C s 97 0.068692 4 C s 93 0.026718 4 C s Vector 8 Occ=2.000000D+00 E=-1.260466D+00 MO Center= -4.7D-01, -1.4D+00, 9.1D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.404395 2 O s 39 0.249422 2 O s 6 0.212157 1 C s 64 0.153650 3 N s 180 0.142831 7 N s 31 -0.138021 2 O s 151 0.128951 6 N s 10 0.098258 1 C s 93 0.091633 4 C s 2 -0.088543 1 C s Vector 9 Occ=2.000000D+00 E=-1.209670D+00 MO Center= -1.2D-01, 1.5D-01, -2.1D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.273950 2 O s 151 -0.229969 6 N s 122 -0.225317 5 O s 93 -0.209840 4 C s 39 0.198763 2 O s 126 -0.172793 5 O s 64 -0.164035 3 N s 180 -0.130023 7 N s 97 -0.095291 4 C s 31 -0.093589 2 O s Vector 10 Occ=2.000000D+00 E=-1.147792D+00 MO Center= -2.9D-02, 1.2D+00, -8.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.396121 5 O s 126 0.263943 5 O s 180 -0.198556 7 N s 151 -0.164418 6 N s 118 -0.136431 5 O s 35 0.125956 2 O s 93 0.114497 4 C s 95 0.113717 4 C py 91 0.096490 4 C py 6 -0.089581 1 C s Vector 11 Occ=2.000000D+00 E=-1.047831D+00 MO Center= -3.3D-01, 1.2D-01, -2.8D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.419159 3 N s 151 -0.235448 6 N s 68 0.183931 3 N s 180 -0.173072 7 N s 60 -0.144054 3 N s 155 -0.123481 6 N s 184 -0.096926 7 N s 59 -0.092805 3 N s 147 0.082938 6 N s 6 0.075516 1 C s Vector 12 Occ=2.000000D+00 E=-9.400131D-01 MO Center= 5.3D-01, 2.4D-03, 1.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.301316 6 N s 180 -0.297932 7 N s 6 -0.216511 1 C s 122 -0.139607 5 O s 155 0.138882 6 N s 93 0.135699 4 C s 184 -0.119983 7 N s 35 0.112430 2 O s 147 -0.101187 6 N s 176 0.100513 7 N s Vector 13 Occ=2.000000D+00 E=-7.755192D-01 MO Center= -2.0D-01, -3.9D-01, 3.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.212879 4 C s 37 -0.179016 2 O py 66 0.154194 3 N py 152 -0.140216 6 N px 6 -0.137409 1 C s 7 0.130177 1 C px 33 -0.120562 2 O py 41 -0.117749 2 O py 225 -0.116639 10 H s 151 -0.114844 6 N s Vector 14 Occ=2.000000D+00 E=-7.559279D-01 MO Center= -3.0D-01, -1.6D-01, 9.4D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.237538 1 C s 180 -0.167742 7 N s 65 0.156581 3 N px 93 0.152524 4 C s 215 -0.144951 9 H s 37 0.140987 2 O py 64 -0.139540 3 N s 152 -0.129529 6 N px 68 -0.114225 3 N s 153 0.114003 6 N py Vector 15 Occ=2.000000D+00 E=-6.630668D-01 MO Center= -2.9D-01, -4.3D-01, 3.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.197954 1 C py 66 -0.157252 3 N py 93 -0.149847 4 C s 182 0.146751 7 N py 153 -0.142590 6 N py 37 -0.129660 2 O py 4 0.128372 1 C py 65 0.128895 3 N px 126 0.123108 5 O s 215 -0.120421 9 H s Vector 16 Occ=2.000000D+00 E=-6.348444D-01 MO Center= -1.1D-01, -6.5D-01, 7.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.213646 2 O py 153 -0.163022 6 N py 66 0.145367 3 N py 33 0.143623 2 O py 41 0.142300 2 O py 205 -0.133839 8 H s 8 -0.124525 1 C py 93 0.113956 4 C s 94 -0.111930 4 C px 149 -0.106891 6 N py Vector 17 Occ=2.000000D+00 E=-6.015670D-01 MO Center= -1.3D-02, 2.5D-01, -6.2D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.191767 6 N px 65 0.175692 3 N px 225 0.140919 10 H s 94 -0.130732 4 C px 215 -0.131345 9 H s 148 0.128887 6 N px 9 -0.123920 1 C pz 96 -0.118164 4 C pz 61 0.117046 3 N px 67 -0.100959 3 N pz Vector 18 Occ=2.000000D+00 E=-5.910198D-01 MO Center= -7.8D-02, 5.8D-02, 1.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.145220 6 N px 9 0.143602 1 C pz 94 -0.143657 4 C px 67 0.140579 3 N pz 65 0.132380 3 N px 38 0.129754 2 O pz 154 0.123092 6 N pz 42 0.111254 2 O pz 71 0.111642 3 N pz 183 0.110694 7 N pz Vector 19 Occ=2.000000D+00 E=-5.335856D-01 MO Center= -5.0D-01, 7.9D-01, -1.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.266463 5 O s 124 0.253914 5 O py 36 0.218611 2 O px 122 0.208000 5 O s 120 0.179842 5 O py 95 -0.176469 4 C py 40 0.169847 2 O px 128 0.161737 5 O py 32 0.149067 2 O px 93 -0.146917 4 C s Vector 20 Occ=2.000000D+00 E=-5.118338D-01 MO Center= -4.1D-01, -4.6D-01, 1.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.299049 2 O pz 42 0.262212 2 O pz 34 0.199804 2 O pz 96 -0.182184 4 C pz 125 -0.152352 5 O pz 154 -0.134757 6 N pz 129 -0.129637 5 O pz 9 0.118458 1 C pz 92 -0.114864 4 C pz 158 -0.114624 6 N pz Vector 21 Occ=2.000000D+00 E=-5.112378D-01 MO Center= -4.5D-01, -3.1D-01, -2.5D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.272951 2 O px 40 0.213620 2 O px 39 -0.203806 2 O s 32 0.186020 2 O px 124 -0.184951 5 O py 126 -0.151540 5 O s 122 -0.132089 5 O s 35 -0.131369 2 O s 120 -0.131528 5 O py 95 0.128896 4 C py Vector 22 Occ=2.000000D+00 E=-4.297081D-01 MO Center= 2.0D-01, 4.1D-01, 2.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.224556 5 O pz 183 -0.220261 7 N pz 129 0.190226 5 O pz 154 -0.183580 6 N pz 187 -0.181233 7 N pz 38 0.158730 2 O pz 158 -0.154988 6 N pz 121 0.150369 5 O pz 42 0.145689 2 O pz 179 -0.142548 7 N pz Vector 23 Occ=2.000000D+00 E=-4.259471D-01 MO Center= 7.9D-01, -3.1D-01, 1.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.253312 7 N s 181 0.253746 7 N px 185 0.214947 7 N px 184 0.212783 7 N s 177 0.178163 7 N px 182 -0.173491 7 N py 186 -0.152797 7 N py 6 -0.141406 1 C s 123 0.134663 5 O px 151 -0.128842 6 N s Vector 24 Occ=2.000000D+00 E=-3.945320D-01 MO Center= -5.2D-01, 9.1D-02, -6.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.324270 3 N pz 71 0.299039 3 N pz 63 0.208406 3 N pz 38 -0.173480 2 O pz 154 -0.173789 6 N pz 42 -0.163026 2 O pz 158 -0.159909 6 N pz 125 -0.131923 5 O pz 34 -0.116049 2 O pz 129 -0.114601 5 O pz Vector 25 Occ=2.000000D+00 E=-3.573064D-01 MO Center= -1.2D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.362596 5 O px 127 0.329701 5 O px 119 0.246124 5 O px 184 -0.146709 7 N s 159 -0.144109 6 N s 112 0.142950 4 C dxy 66 0.128214 3 N py 182 0.108272 7 N py 153 -0.094117 6 N py 152 0.089964 6 N px Vector 26 Occ=2.000000D+00 E=-2.906950D-01 MO Center= 3.1D-01, 2.9D-01, 5.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.245046 6 N pz 154 0.236143 6 N pz 183 -0.228684 7 N pz 187 -0.225171 7 N pz 125 -0.214072 5 O pz 129 -0.198655 5 O pz 9 -0.164094 1 C pz 13 -0.155711 1 C pz 150 0.154226 6 N pz 179 -0.150647 7 N pz Vector 27 Occ=0.000000D+00 E=-1.154522D-02 MO Center= -6.9D-01, -2.3D+00, 2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.836146 4 C s 207 -1.714035 8 H s 188 1.539582 7 N s 16 -1.475131 1 C py 14 -1.424416 1 C s 72 1.234828 3 N s 217 -0.970168 9 H s 103 -0.607184 4 C py 73 -0.451456 3 N px 227 -0.449094 10 H s Vector 28 Occ=0.000000D+00 E= 6.605230D-03 MO Center= 2.8D-01, -4.0D-01, 9.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.600694 8 H s 227 -1.480868 10 H s 217 -1.320363 9 H s 16 1.073885 1 C py 188 0.991749 7 N s 160 0.692951 6 N px 161 0.522172 6 N py 226 -0.516763 10 H s 73 -0.482534 3 N px 130 0.455435 5 O s Vector 29 Occ=0.000000D+00 E= 1.166867D-02 MO Center= 1.9D-01, 4.5D-01, -1.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.171534 9 H s 227 -2.161616 10 H s 188 1.946069 7 N s 14 -1.607576 1 C s 101 1.533933 4 C s 160 1.511273 6 N px 73 1.482121 3 N px 159 -1.456636 6 N s 16 -0.956278 1 C py 216 0.733095 9 H s Vector 30 Occ=0.000000D+00 E= 4.151821D-02 MO Center= -2.7D-01, -3.9D-01, -8.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.591710 1 C pz 104 0.974896 4 C pz 73 0.880258 3 N px 160 0.693395 6 N px 75 -0.657979 3 N pz 216 0.500505 9 H s 72 0.496482 3 N s 191 -0.423576 7 N pz 226 -0.397339 10 H s 10 -0.390098 1 C s Vector 31 Occ=0.000000D+00 E= 5.150386D-02 MO Center= -1.1D-01, -2.1D-02, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.351355 1 C s 101 5.015088 4 C s 72 -3.419787 3 N s 188 -3.115414 7 N s 97 1.896289 4 C s 10 1.838020 1 C s 217 -1.650759 9 H s 227 -1.587016 10 H s 159 -1.500288 6 N s 130 -1.399871 5 O s Vector 32 Occ=0.000000D+00 E= 5.983380D-02 MO Center= -1.2D+00, 8.6D-01, -1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -3.680946 4 C py 101 3.625096 4 C s 16 -2.979893 1 C py 159 -2.693038 6 N s 15 -2.345099 1 C px 72 -2.356472 3 N s 130 2.151031 5 O s 43 -2.083144 2 O s 207 -1.911751 8 H s 10 1.425096 1 C s Vector 33 Occ=0.000000D+00 E= 6.223095D-02 MO Center= 4.1D-01, -3.5D-01, 1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.958896 7 N s 15 -4.314629 1 C px 159 -2.768473 6 N s 72 -2.150684 3 N s 16 2.089102 1 C py 101 1.713147 4 C s 102 1.705295 4 C px 217 -1.607668 9 H s 130 -1.554692 5 O s 103 1.315068 4 C py Vector 34 Occ=0.000000D+00 E= 7.008966D-02 MO Center= 2.0D-01, -4.0D-01, 3.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.108205 4 C s 72 -0.731060 3 N s 13 -0.674250 1 C pz 14 0.673074 1 C s 159 -0.603906 6 N s 191 0.546777 7 N pz 187 0.369846 7 N pz 217 -0.345377 9 H s 9 -0.324708 1 C pz 97 0.321423 4 C s Vector 35 Occ=0.000000D+00 E= 8.367031D-02 MO Center= -3.5D-01, 3.6D-01, -5.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.046099 1 C pz 104 -1.700434 4 C pz 160 -0.854572 6 N px 191 -0.742754 7 N pz 159 0.682647 6 N s 101 -0.535995 4 C s 100 0.470498 4 C pz 226 0.454359 10 H s 73 -0.410958 3 N px 75 -0.406376 3 N pz Vector 36 Occ=0.000000D+00 E= 9.122906D-02 MO Center= -2.7D-01, 9.3D-01, -1.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.884196 4 C pz 17 -1.004472 1 C pz 162 -0.780131 6 N pz 133 -0.665471 5 O pz 100 0.558727 4 C pz 159 0.561010 6 N s 14 0.544071 1 C s 191 0.539838 7 N pz 75 -0.532259 3 N pz 188 -0.458028 7 N s Vector 37 Occ=0.000000D+00 E= 9.649020D-02 MO Center= 1.5D-02, -7.9D-01, 8.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.200353 7 N s 72 6.713085 3 N s 14 5.255492 1 C s 159 4.581269 6 N s 16 -4.447132 1 C py 101 -3.824844 4 C s 207 -3.712900 8 H s 103 3.490147 4 C py 43 -3.058354 2 O s 102 2.943595 4 C px Vector 38 Occ=0.000000D+00 E= 1.089197D-01 MO Center= -1.5D-01, 9.4D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.518384 6 N s 14 8.385214 1 C s 101 -7.741685 4 C s 102 -6.477218 4 C px 72 -3.454706 3 N s 227 3.100165 10 H s 103 3.052913 4 C py 217 -3.051091 9 H s 188 -2.685019 7 N s 15 -2.380675 1 C px Vector 39 Occ=0.000000D+00 E= 1.179201D-01 MO Center= 8.4D-02, -9.9D-01, 1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.172367 4 C s 14 -17.366449 1 C s 188 11.903874 7 N s 16 -10.629462 1 C py 159 -8.540095 6 N s 103 -7.777084 4 C py 207 -3.225262 8 H s 74 -2.783866 3 N py 190 2.722515 7 N py 43 -2.611305 2 O s Vector 40 Occ=0.000000D+00 E= 1.364990D-01 MO Center= 1.8D-01, 1.6D-01, 8.5D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.507726 1 C s 75 -1.332123 3 N pz 97 1.074319 4 C s 162 0.979771 6 N pz 10 0.731359 1 C s 72 -0.672586 3 N s 16 0.642853 1 C py 191 0.557990 7 N pz 160 0.454479 6 N px 68 -0.446473 3 N s Vector 41 Occ=0.000000D+00 E= 1.387457D-01 MO Center= -2.6D+00, 2.0D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.770512 6 N s 14 9.504148 1 C s 101 -7.533986 4 C s 16 7.415321 1 C py 73 -6.132017 3 N px 188 -6.125439 7 N s 217 -4.950868 9 H s 72 -4.796529 3 N s 103 3.468335 4 C py 10 3.004364 1 C s Vector 42 Occ=0.000000D+00 E= 1.441802D-01 MO Center= 1.0D+00, 4.3D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.760089 7 N s 159 -7.090913 6 N s 14 6.710083 1 C s 161 5.321485 6 N py 101 -3.998529 4 C s 190 3.974053 7 N py 160 3.473859 6 N px 72 2.587453 3 N s 227 -2.398974 10 H s 74 1.850931 3 N py Vector 43 Occ=0.000000D+00 E= 1.532809D-01 MO Center= 1.7D+00, 5.3D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.845700 7 N s 159 -6.511565 6 N s 160 -4.417958 6 N px 190 4.027597 7 N py 227 3.467846 10 H s 73 -3.355867 3 N px 101 -3.147140 4 C s 161 2.425218 6 N py 97 -1.887429 4 C s 216 -1.807664 9 H s Vector 44 Occ=0.000000D+00 E= 1.727032D-01 MO Center= -3.9D-01, -1.2D+00, 7.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.906970 4 C s 16 -12.242299 1 C py 14 -9.646171 1 C s 159 -6.663689 6 N s 10 5.267953 1 C s 103 -5.146018 4 C py 188 4.688269 7 N s 207 -4.042613 8 H s 190 3.681874 7 N py 160 -2.511012 6 N px Vector 45 Occ=0.000000D+00 E= 1.854354D-01 MO Center= 3.7D-01, -5.3D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.671814 4 C s 97 -3.308928 4 C s 15 -2.632784 1 C px 188 -2.476782 7 N s 189 2.383424 7 N px 103 -2.329442 4 C py 160 -2.110444 6 N px 72 -2.067729 3 N s 190 -2.001584 7 N py 43 -1.986390 2 O s Vector 46 Occ=0.000000D+00 E= 2.000686D-01 MO Center= -1.9D-01, 3.9D-01, 9.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.943705 4 C s 72 -4.949554 3 N s 159 -3.778949 6 N s 16 -3.745520 1 C py 97 3.110074 4 C s 14 -2.869458 1 C s 103 -2.488896 4 C py 75 -1.932048 3 N pz 104 1.770640 4 C pz 162 -1.577959 6 N pz Vector 47 Occ=0.000000D+00 E= 2.009232D-01 MO Center= 1.3D-01, -5.1D-03, -8.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.260256 4 C s 159 -6.673734 6 N s 16 -5.861012 1 C py 72 -5.783528 3 N s 14 -5.223198 1 C s 103 -4.227968 4 C py 97 4.143659 4 C s 188 2.034095 7 N s 162 1.662092 6 N pz 74 -1.560850 3 N py Vector 48 Occ=0.000000D+00 E= 2.078392D-01 MO Center= 6.4D-01, -8.2D-01, 1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.787757 7 N pz 162 -2.113783 6 N pz 101 1.938524 4 C s 14 -1.438957 1 C s 16 -1.353006 1 C py 17 -1.024595 1 C pz 75 0.881856 3 N pz 46 -0.692552 2 O pz 189 -0.603481 7 N px 187 -0.577249 7 N pz Vector 49 Occ=0.000000D+00 E= 2.181467D-01 MO Center= 1.4D-01, -1.1D+00, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.784745 1 C s 72 -8.774225 3 N s 16 5.977291 1 C py 188 -4.167345 7 N s 10 4.071337 1 C s 97 3.766820 4 C s 101 -3.400648 4 C s 206 2.977944 8 H s 159 -2.718645 6 N s 43 -1.874889 2 O s Vector 50 Occ=0.000000D+00 E= 2.295384D-01 MO Center= -5.0D-01, 9.6D-02, -2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.176672 1 C s 16 5.351142 1 C py 74 5.362443 3 N py 15 -3.841161 1 C px 102 3.532882 4 C px 101 -3.192558 4 C s 190 -3.059525 7 N py 160 2.812502 6 N px 159 -2.384585 6 N s 161 -2.319796 6 N py Vector 51 Occ=0.000000D+00 E= 2.424784D-01 MO Center= -1.7D-01, -4.5D-01, -3.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.227565 6 N s 101 -11.111940 4 C s 14 8.256588 1 C s 72 -7.916216 3 N s 16 6.961233 1 C py 190 -6.150978 7 N py 188 -4.776041 7 N s 74 4.133300 3 N py 15 -3.814963 1 C px 43 -3.496815 2 O s Vector 52 Occ=0.000000D+00 E= 2.482515D-01 MO Center= -2.0D-01, -9.3D-01, 2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.990320 1 C s 101 -8.559062 4 C s 16 8.429648 1 C py 72 -6.037378 3 N s 10 5.874359 1 C s 161 5.850481 6 N py 188 5.410164 7 N s 73 -3.005282 3 N px 159 -2.976455 6 N s 97 2.625117 4 C s Vector 53 Occ=0.000000D+00 E= 2.504283D-01 MO Center= -5.5D-01, -1.2D+00, -7.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.713927 6 N s 188 -3.160038 7 N s 17 2.706500 1 C pz 161 -2.260958 6 N py 46 -1.927984 2 O pz 191 -1.551095 7 N pz 190 -1.500666 7 N py 75 -1.296302 3 N pz 15 -1.262353 1 C px 155 -0.881603 6 N s Vector 54 Occ=0.000000D+00 E= 2.702871D-01 MO Center= -5.5D-02, 2.4D-01, -6.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.000633 1 C s 159 6.343802 6 N s 188 -6.081879 7 N s 73 -4.602139 3 N px 216 -4.140200 9 H s 10 3.740806 1 C s 74 3.717518 3 N py 226 -3.734130 10 H s 101 -2.860574 4 C s 97 2.366873 4 C s Vector 55 Occ=0.000000D+00 E= 2.823049D-01 MO Center= -3.6D-02, 2.6D-01, -6.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -10.886698 7 N s 14 10.280417 1 C s 101 -8.903285 4 C s 226 4.526621 10 H s 74 4.155398 3 N py 160 -4.138174 6 N px 73 4.097105 3 N px 43 -3.985346 2 O s 216 3.832475 9 H s 161 -3.609089 6 N py Vector 56 Occ=0.000000D+00 E= 2.932489D-01 MO Center= -1.0D-02, -2.3D-02, 1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.991171 7 N s 72 -12.049800 3 N s 161 8.881620 6 N py 159 -8.451996 6 N s 216 6.335494 9 H s 73 5.639891 3 N px 101 -4.953635 4 C s 190 4.917923 7 N py 102 -4.728308 4 C px 14 4.217614 1 C s Vector 57 Occ=0.000000D+00 E= 3.040160D-01 MO Center= -5.8D-01, -4.4D-01, 6.3D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.407136 6 N s 188 -6.390159 7 N s 72 5.389528 3 N s 101 -4.295844 4 C s 160 -3.703921 6 N px 16 -2.776265 1 C py 45 -2.626473 2 O py 206 -2.356092 8 H s 189 2.257213 7 N px 130 -2.245692 5 O s Vector 58 Occ=0.000000D+00 E= 3.180220D-01 MO Center= 1.7D-01, 4.0D-01, -2.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.158520 7 N s 159 -15.733904 6 N s 190 8.785350 7 N py 101 -7.160348 4 C s 14 5.809217 1 C s 206 4.253800 8 H s 103 3.892969 4 C py 161 3.817966 6 N py 43 -3.420805 2 O s 97 -3.402681 4 C s Vector 59 Occ=0.000000D+00 E= 3.205310D-01 MO Center= -3.6D-01, 1.7D+00, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 3.121302 4 C pz 188 -3.126238 7 N s 159 2.797445 6 N s 133 -2.532648 5 O pz 17 -2.302161 1 C pz 46 1.318737 2 O pz 162 -1.243829 6 N pz 191 1.231864 7 N pz 190 -1.147781 7 N py 43 0.635187 2 O s Vector 60 Occ=0.000000D+00 E= 3.324137D-01 MO Center= -8.2D-02, 4.3D-01, -3.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -13.949790 4 C s 14 13.830593 1 C s 188 -10.040575 7 N s 72 9.214648 3 N s 73 8.210839 3 N px 103 6.080111 4 C py 160 4.934744 6 N px 97 -4.535311 4 C s 16 4.330914 1 C py 216 4.124136 9 H s Vector 61 Occ=0.000000D+00 E= 3.388190D-01 MO Center= -9.3D-02, 1.5D+00, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 26.902651 6 N s 188 -23.163608 7 N s 14 9.613113 1 C s 101 -9.538447 4 C s 190 -7.897921 7 N py 161 -6.835753 6 N py 103 5.076382 4 C py 160 4.335054 6 N px 102 -4.189777 4 C px 226 -4.085823 10 H s Vector 62 Occ=0.000000D+00 E= 3.457462D-01 MO Center= 1.9D-01, 1.4D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 30.545943 6 N s 188 -24.727888 7 N s 14 17.406771 1 C s 101 -17.309404 4 C s 103 8.731237 4 C py 16 7.904771 1 C py 160 -7.524817 6 N px 161 -7.350320 6 N py 190 -6.984735 7 N py 72 -5.075360 3 N s Vector 63 Occ=0.000000D+00 E= 3.639081D-01 MO Center= 7.7D-02, 3.9D-01, -6.1D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 27.921268 6 N s 188 -22.446815 7 N s 101 -20.051978 4 C s 14 17.744622 1 C s 16 15.049340 1 C py 72 -11.313780 3 N s 190 -10.398694 7 N py 161 -8.626715 6 N py 103 7.624600 4 C py 130 6.869539 5 O s Vector 64 Occ=0.000000D+00 E= 3.759389D-01 MO Center= -3.4D-01, -1.1D+00, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -13.477914 7 N s 43 12.512915 2 O s 101 -8.440781 4 C s 159 7.368910 6 N s 97 -5.738856 4 C s 16 5.467969 1 C py 160 -5.338330 6 N px 74 3.973754 3 N py 161 -3.358360 6 N py 189 3.181878 7 N px Vector 65 Occ=0.000000D+00 E= 3.850582D-01 MO Center= -1.0D-01, -4.7D-01, 8.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.072436 4 C s 16 -10.386141 1 C py 159 -9.475298 6 N s 188 9.314817 7 N s 14 -7.896022 1 C s 190 6.550779 7 N py 160 -6.292757 6 N px 43 -6.026402 2 O s 103 -5.895724 4 C py 10 5.256105 1 C s Vector 66 Occ=0.000000D+00 E= 4.033294D-01 MO Center= -6.2D-01, 1.2D+00, -1.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.019153 5 O s 188 -9.912714 7 N s 74 -6.499807 3 N py 161 -5.086441 6 N py 159 4.703228 6 N s 97 -4.343800 4 C s 132 -4.246964 5 O py 190 -3.074363 7 N py 101 -3.033047 4 C s 45 -3.002579 2 O py Vector 67 Occ=0.000000D+00 E= 4.749181D-01 MO Center= -5.1D-01, -4.9D-02, -7.7D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.606729 6 N s 101 -7.434162 4 C s 216 -6.200676 9 H s 16 4.949918 1 C py 73 -4.802642 3 N px 188 -4.239574 7 N s 130 3.988455 5 O s 14 3.808232 1 C s 12 3.329622 1 C py 226 -3.167977 10 H s Vector 68 Occ=0.000000D+00 E= 5.043433D-01 MO Center= 3.4D-02, 4.3D-01, -3.3D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.154687 6 N s 188 -12.965458 7 N s 97 -11.762729 4 C s 101 -10.215354 4 C s 14 7.866840 1 C s 10 7.366608 1 C s 190 -5.452272 7 N py 130 4.645558 5 O s 226 -3.933455 10 H s 161 -3.902745 6 N py Vector 69 Occ=0.000000D+00 E= 5.215344D-01 MO Center= -2.1D-01, -6.1D-01, 6.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.428079 6 N s 10 5.435376 1 C s 97 -4.673506 4 C s 188 -3.978251 7 N s 206 -3.385796 8 H s 16 -3.004611 1 C py 101 2.477874 4 C s 130 2.441504 5 O s 190 -2.263717 7 N py 43 -2.179214 2 O s Vector 70 Occ=0.000000D+00 E= 5.454470D-01 MO Center= -1.8D-01, -2.0D-01, 9.8D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.058523 7 N s 10 -3.895139 1 C s 159 -3.298006 6 N s 72 -3.113686 3 N s 97 2.591447 4 C s 43 2.147252 2 O s 160 -1.762044 6 N px 73 -1.747005 3 N px 190 1.664273 7 N py 13 -1.523610 1 C pz Vector 71 Occ=0.000000D+00 E= 5.587006D-01 MO Center= 1.8D-02, -6.1D-01, 2.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 19.517684 1 C s 97 13.434278 4 C s 14 6.054966 1 C s 72 -6.052302 3 N s 101 6.050880 4 C s 6 -5.070174 1 C s 73 -4.673537 3 N px 188 -4.330203 7 N s 184 -4.303757 7 N s 43 -4.233141 2 O s Vector 72 Occ=0.000000D+00 E= 5.797282D-01 MO Center= -3.2D-01, -1.3D+00, 2.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -12.305467 3 N s 10 11.467548 1 C s 14 9.316138 1 C s 68 -5.957738 3 N s 16 5.710141 1 C py 206 5.590775 8 H s 74 4.730434 3 N py 12 4.491672 1 C py 97 3.712731 4 C s 216 3.689100 9 H s Vector 73 Occ=0.000000D+00 E= 6.006651D-01 MO Center= -2.6D-01, 8.9D-02, -2.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.183182 7 N s 10 -3.476857 1 C s 159 -3.225146 6 N s 14 -2.888817 1 C s 97 2.448558 4 C s 72 2.324012 3 N s 101 1.981705 4 C s 190 1.759183 7 N py 100 -1.701526 4 C pz 16 -1.679096 1 C py Vector 74 Occ=0.000000D+00 E= 6.076302D-01 MO Center= 5.5D-01, -5.4D-02, 1.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.738892 7 N s 72 8.685605 3 N s 68 6.700797 3 N s 14 -6.460826 1 C s 16 -5.368508 1 C py 99 5.372272 4 C py 130 -4.950624 5 O s 190 4.879487 7 N py 159 -4.694175 6 N s 226 -4.519793 10 H s Vector 75 Occ=0.000000D+00 E= 6.274346D-01 MO Center= -1.3D-01, -5.9D-01, 1.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.218641 4 C s 188 4.483368 7 N s 159 -4.442355 6 N s 10 -3.961353 1 C s 160 2.716571 6 N px 43 1.795446 2 O s 101 1.746891 4 C s 93 -1.597198 4 C s 226 -1.599036 10 H s 155 -1.501117 6 N s Vector 76 Occ=0.000000D+00 E= 6.318244D-01 MO Center= -5.8D-02, -3.6D-01, 4.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.786594 4 C s 159 -9.090756 6 N s 188 8.139651 7 N s 10 -7.601089 1 C s 99 -5.844180 4 C py 43 5.511488 2 O s 155 -4.831797 6 N s 160 4.670342 6 N px 68 -4.598556 3 N s 72 -4.480443 3 N s Vector 77 Occ=0.000000D+00 E= 6.572422D-01 MO Center= -2.6D-01, 7.6D-01, -9.1D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.845185 6 N s 216 7.332502 9 H s 72 -5.941280 3 N s 73 5.832586 3 N px 226 -5.563263 10 H s 102 -5.281369 4 C px 101 -4.685990 4 C s 97 -4.296025 4 C s 10 -4.189248 1 C s 161 4.209621 6 N py Vector 78 Occ=0.000000D+00 E= 6.633606D-01 MO Center= 6.1D-02, -2.2D-01, 1.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.109541 4 C s 11 -6.183656 1 C px 72 -5.749759 3 N s 184 5.021434 7 N s 188 3.121181 7 N s 43 -3.019293 2 O s 93 -2.907980 4 C s 39 -2.682782 2 O s 189 -2.572912 7 N px 98 2.376727 4 C px Vector 79 Occ=0.000000D+00 E= 6.938678D-01 MO Center= -1.4D-01, -4.3D-01, 1.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.997829 3 N s 159 -2.897932 6 N s 98 1.902148 4 C px 102 1.693275 4 C px 226 1.247023 10 H s 161 -1.234179 6 N py 100 -1.188133 4 C pz 216 -0.981993 9 H s 74 0.952899 3 N py 162 0.935585 6 N pz Vector 80 Occ=0.000000D+00 E= 7.220108D-01 MO Center= -5.5D-01, 5.4D-01, -1.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.685096 3 N s 155 -5.147855 6 N s 101 -4.353703 4 C s 73 4.086792 3 N px 12 -4.013395 1 C py 98 3.675457 4 C px 69 3.601729 3 N px 184 -3.318436 7 N s 10 -3.234054 1 C s 159 -3.110458 6 N s Vector 81 Occ=0.000000D+00 E= 7.251652D-01 MO Center= 1.2D-01, 3.5D-01, 6.6D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 2.712458 4 C s 12 2.461126 1 C py 14 -2.069818 1 C s 155 1.925621 6 N s 159 1.872516 6 N s 73 -1.807022 3 N px 43 1.775736 2 O s 72 -1.714095 3 N s 216 -1.673553 9 H s 190 -1.629403 7 N py Vector 82 Occ=0.000000D+00 E= 7.328689D-01 MO Center= -2.7D-02, -2.7D-01, 3.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.603272 1 C s 101 -10.978102 4 C s 99 -7.596851 4 C py 130 5.950843 5 O s 16 4.611821 1 C py 184 4.481016 7 N s 72 -4.367387 3 N s 126 3.355847 5 O s 97 -3.039944 4 C s 103 2.863865 4 C py Vector 83 Occ=0.000000D+00 E= 7.350100D-01 MO Center= -2.1D-01, 1.1D+00, -2.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.470326 4 C s 101 5.722859 4 C s 130 -5.506938 5 O s 98 -5.270848 4 C px 10 5.056304 1 C s 160 -4.000344 6 N px 72 -3.917065 3 N s 226 3.267607 10 H s 99 3.041643 4 C py 155 2.996775 6 N s Vector 84 Occ=0.000000D+00 E= 7.717730D-01 MO Center= 1.6D-01, 5.1D-01, 1.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.727756 6 N s 155 -4.170545 6 N s 101 -3.585992 4 C s 160 -2.653128 6 N px 68 -2.412297 3 N s 188 2.353778 7 N s 11 -2.016105 1 C px 72 -1.570752 3 N s 151 1.554471 6 N s 73 -1.503252 3 N px Vector 85 Occ=0.000000D+00 E= 7.751739D-01 MO Center= 4.2D-01, 1.8D-01, -8.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.242263 6 N s 155 -5.888022 6 N s 101 -4.536144 4 C s 68 -3.540449 3 N s 72 -3.418803 3 N s 73 -2.993678 3 N px 160 -2.938901 6 N px 11 -2.807300 1 C px 188 2.078275 7 N s 98 -2.040503 4 C px Vector 86 Occ=0.000000D+00 E= 8.209716D-01 MO Center= 6.0D-01, 1.0D-01, 8.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.945324 4 C s 188 9.821923 7 N s 159 -8.607441 6 N s 10 6.616279 1 C s 68 -6.459186 3 N s 43 -5.795814 2 O s 161 4.925462 6 N py 160 4.673398 6 N px 226 -4.560119 10 H s 156 3.529804 6 N px Vector 87 Occ=0.000000D+00 E= 8.302818D-01 MO Center= -7.2D-02, 2.0D-02, 3.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.339850 3 N s 72 -6.466911 3 N s 160 -4.312117 6 N px 97 -4.275116 4 C s 159 3.883759 6 N s 184 -3.795725 7 N s 155 -3.413743 6 N s 226 3.262922 10 H s 73 -3.092422 3 N px 101 -2.835126 4 C s Vector 88 Occ=0.000000D+00 E= 8.361365D-01 MO Center= -2.9D-02, 3.3D-02, -3.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -8.728621 3 N s 68 8.552088 3 N s 184 -6.991431 7 N s 188 5.412180 7 N s 73 -5.182038 3 N px 155 -4.732231 6 N s 10 3.953220 1 C s 160 -3.520698 6 N px 216 -3.121581 9 H s 64 -2.331346 3 N s Vector 89 Occ=0.000000D+00 E= 8.438741D-01 MO Center= 7.8D-01, -5.1D-01, 1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -18.319656 7 N s 159 17.854054 6 N s 10 10.465826 1 C s 14 9.231966 1 C s 101 -7.734901 4 C s 160 -4.400802 6 N px 155 -3.927590 6 N s 99 3.490653 4 C py 130 -3.247322 5 O s 68 -3.073568 3 N s Vector 90 Occ=0.000000D+00 E= 8.577240D-01 MO Center= 6.2D-01, -1.3D-01, 1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.725347 6 N s 188 -8.234897 7 N s 101 -4.473539 4 C s 14 3.727866 1 C s 155 -3.372858 6 N s 97 -3.285521 4 C s 160 -2.573361 6 N px 68 2.479941 3 N s 161 -2.358442 6 N py 72 -1.597271 3 N s Vector 91 Occ=0.000000D+00 E= 8.609217D-01 MO Center= -5.1D-01, -6.1D-01, 1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 11.124665 7 N s 159 -9.534105 6 N s 68 -9.127413 3 N s 101 9.096889 4 C s 14 -8.089741 1 C s 184 -6.950730 7 N s 10 6.598270 1 C s 16 -4.631944 1 C py 12 4.572275 1 C py 73 -4.134300 3 N px Vector 92 Occ=0.000000D+00 E= 8.691272D-01 MO Center= -2.8D-01, -9.4D-01, 5.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.089441 1 C dxz 73 -0.911470 3 N px 68 0.906520 3 N s 160 -0.870089 6 N px 226 0.779910 10 H s 69 0.774734 3 N px 72 -0.752144 3 N s 97 -0.729904 4 C s 213 -0.727230 8 H pz 191 0.654584 7 N pz Vector 93 Occ=0.000000D+00 E= 9.221449D-01 MO Center= 1.6D-01, -4.8D-01, 1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.897938 6 N s 159 -10.345392 6 N s 101 8.949370 4 C s 16 -7.525563 1 C py 43 -7.441224 2 O s 14 -7.274105 1 C s 188 5.992929 7 N s 97 -5.844709 4 C s 184 -5.149026 7 N s 72 4.898351 3 N s Vector 94 Occ=0.000000D+00 E= 9.476381D-01 MO Center= -1.7D-01, -1.3D-01, -1.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.242018 7 N s 10 -8.779793 1 C s 11 -6.121874 1 C px 155 -6.143420 6 N s 68 6.003840 3 N s 12 -4.735435 1 C py 43 -4.253511 2 O s 185 -3.916715 7 N px 188 -3.624557 7 N s 98 3.573086 4 C px Vector 95 Occ=0.000000D+00 E= 9.578172D-01 MO Center= 7.0D-02, -1.8D-01, 2.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.906712 7 N s 188 -4.301825 7 N s 155 -3.887974 6 N s 43 -3.661669 2 O s 11 -3.411997 1 C px 12 -3.010806 1 C py 159 2.779991 6 N s 130 2.752451 5 O s 10 -2.586842 1 C s 97 -2.534275 4 C s Vector 96 Occ=0.000000D+00 E= 9.706188D-01 MO Center= 6.8D-01, -1.6D-01, 1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.825438 6 N s 188 -17.801350 7 N s 155 -10.420598 6 N s 10 7.690829 1 C s 99 -7.500160 4 C py 14 7.387635 1 C s 101 -6.941371 4 C s 190 -6.727023 7 N py 130 6.348023 5 O s 68 -5.874716 3 N s Vector 97 Occ=0.000000D+00 E= 1.009097D+00 MO Center= -3.3D-01, -7.2D-01, 8.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.476702 7 N s 10 6.945309 1 C s 69 -5.506085 3 N px 97 5.086190 4 C s 68 -4.047368 3 N s 99 -3.923927 4 C py 39 -3.384926 2 O s 11 3.266040 1 C px 155 -3.096761 6 N s 159 -3.094476 6 N s Vector 98 Occ=0.000000D+00 E= 1.030638D+00 MO Center= -5.3D-02, 1.6D-01, 2.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.478736 3 N s 28 -1.299123 1 C dyz 71 1.221744 3 N pz 156 -1.166006 6 N px 97 -1.130377 4 C s 158 0.994056 6 N pz 115 -0.813295 4 C dyz 10 -0.795250 1 C s 39 0.790001 2 O s 99 0.775391 4 C py Vector 99 Occ=0.000000D+00 E= 1.063784D+00 MO Center= 2.2D-02, 1.4D-01, 2.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.570596 2 O s 101 -5.296840 4 C s 97 -4.596149 4 C s 126 -4.574226 5 O s 99 4.483126 4 C py 39 -4.282934 2 O s 16 3.460446 1 C py 93 3.127325 4 C s 155 3.101095 6 N s 14 3.033852 1 C s Vector 100 Occ=0.000000D+00 E= 1.071919D+00 MO Center= -1.0D-01, 4.9D-01, 5.5D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.847806 5 O s 99 -5.527852 4 C py 43 5.445046 2 O s 188 -3.431295 7 N s 126 3.135075 5 O s 128 -2.991679 5 O py 160 2.686734 6 N px 12 2.489179 1 C py 226 -2.360752 10 H s 69 -2.285750 3 N px Vector 101 Occ=0.000000D+00 E= 1.090416D+00 MO Center= -4.0D-01, 2.5D-02, -6.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.715969 7 N s 188 4.367430 7 N s 97 4.166658 4 C s 159 -4.101644 6 N s 68 -3.814780 3 N s 11 -3.457032 1 C px 99 -3.365868 4 C py 156 3.344634 6 N px 101 3.277036 4 C s 155 -2.533836 6 N s Vector 102 Occ=0.000000D+00 E= 1.100996D+00 MO Center= -7.1D-01, -7.6D-01, -8.5D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.511059 7 N s 101 7.219623 4 C s 159 -6.623283 6 N s 184 5.980359 7 N s 43 -5.466881 2 O s 14 -5.363737 1 C s 16 -5.073703 1 C py 11 -4.400104 1 C px 68 -3.578086 3 N s 156 3.323636 6 N px Vector 103 Occ=0.000000D+00 E= 1.113863D+00 MO Center= -4.6D-01, -3.3D-01, -4.3D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.167566 7 N s 10 -7.095286 1 C s 101 -4.940261 4 C s 69 4.566895 3 N px 97 4.503812 4 C s 14 4.128336 1 C s 16 3.504346 1 C py 185 -2.816171 7 N px 103 2.623927 4 C py 188 -2.613110 7 N s Vector 104 Occ=0.000000D+00 E= 1.152442D+00 MO Center= -7.5D-01, -1.3D+00, 9.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.872326 2 O pz 71 1.374558 3 N pz 17 1.244108 1 C pz 46 -1.181131 2 O pz 115 0.979384 4 C dyz 188 0.936831 7 N s 100 -0.834911 4 C pz 26 0.743738 1 C dxz 159 -0.710137 6 N s 39 0.675948 2 O s Vector 105 Occ=0.000000D+00 E= 1.181586D+00 MO Center= -4.7D-01, 7.3D-01, -7.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.264076 2 O s 184 -6.607206 7 N s 11 4.645106 1 C px 126 4.150496 5 O s 130 -3.702376 5 O s 12 3.370177 1 C py 155 2.232569 6 N s 14 2.215446 1 C s 72 2.092170 3 N s 226 -2.043837 10 H s Vector 106 Occ=0.000000D+00 E= 1.200036D+00 MO Center= -3.6D-01, -1.1D-01, -5.1D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.222102 4 C s 68 -12.697356 3 N s 155 -8.588602 6 N s 184 7.544155 7 N s 11 -6.407974 1 C px 72 -5.508193 3 N s 99 -5.311581 4 C py 69 -4.841262 3 N px 156 4.346918 6 N px 12 3.369692 1 C py Vector 107 Occ=0.000000D+00 E= 1.216110D+00 MO Center= -5.5D-02, 8.7D-01, 1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.335423 1 C s 184 -4.123840 7 N s 157 -2.632051 6 N py 6 -1.845058 1 C s 99 1.853872 4 C py 188 -1.713032 7 N s 29 -1.604992 1 C dzz 155 1.552013 6 N s 74 1.467506 3 N py 130 -1.378688 5 O s Vector 108 Occ=0.000000D+00 E= 1.224690D+00 MO Center= -1.8D-01, 1.2D+00, -2.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.464324 1 C s 68 -3.664197 3 N s 97 3.023693 4 C s 157 -1.938818 6 N py 14 1.871438 1 C s 12 1.856028 1 C py 72 -1.722523 3 N s 188 -1.729058 7 N s 6 -1.667450 1 C s 29 -1.623585 1 C dzz Vector 109 Occ=0.000000D+00 E= 1.246951D+00 MO Center= 9.5D-02, 1.3D+00, -5.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.748343 7 N s 10 -3.269728 1 C s 14 -2.924941 1 C s 68 2.805296 3 N s 184 -2.745416 7 N s 101 2.577525 4 C s 126 -2.531042 5 O s 157 -2.525457 6 N py 159 -2.492821 6 N s 39 2.225799 2 O s Vector 110 Occ=0.000000D+00 E= 1.258505D+00 MO Center= -1.1D-02, 7.6D-01, -6.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.603603 1 C s 97 3.017749 4 C s 72 -2.698971 3 N s 101 2.614184 4 C s 157 -2.087632 6 N py 126 -1.958998 5 O s 155 -1.845450 6 N s 127 -1.722434 5 O px 12 1.609170 1 C py 6 -1.553972 1 C s Vector 111 Occ=0.000000D+00 E= 1.304958D+00 MO Center= -6.1D-01, -7.2D-02, -8.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.137296 2 O s 126 -8.995247 5 O s 159 -8.887834 6 N s 97 8.614621 4 C s 188 7.501437 7 N s 12 7.243961 1 C py 184 -6.036056 7 N s 10 -5.845610 1 C s 11 5.696070 1 C px 68 -5.244406 3 N s Vector 112 Occ=0.000000D+00 E= 1.331369D+00 MO Center= -1.0D-01, -1.6D-01, 8.9D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -11.845637 4 C s 10 11.233820 1 C s 12 9.932924 1 C py 39 7.633674 2 O s 159 7.257154 6 N s 188 -6.846267 7 N s 68 -6.385690 3 N s 70 5.177517 3 N py 72 -4.255318 3 N s 93 3.594242 4 C s Vector 113 Occ=0.000000D+00 E= 1.351782D+00 MO Center= 1.9D-01, 8.9D-02, 7.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.185455 7 N s 10 7.349222 1 C s 157 6.282755 6 N py 159 5.040057 6 N s 126 4.955077 5 O s 99 -4.930159 4 C py 155 -3.819596 6 N s 98 -3.182135 4 C px 186 3.101172 7 N py 6 -2.797497 1 C s Vector 114 Occ=0.000000D+00 E= 1.373123D+00 MO Center= 3.3D-01, 1.1D-01, 8.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.267113 7 N s 157 4.235148 6 N py 97 -3.769691 4 C s 98 -3.762832 4 C px 12 -3.742998 1 C py 159 3.401584 6 N s 70 -2.376942 3 N py 69 2.251278 3 N px 39 -2.200849 2 O s 186 2.113630 7 N py Vector 115 Occ=0.000000D+00 E= 1.416879D+00 MO Center= -2.1D-01, -1.5D+00, 1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.628357 1 C s 39 6.578231 2 O s 97 5.349065 4 C s 6 -4.650230 1 C s 11 4.095654 1 C px 184 -3.972121 7 N s 101 3.779828 4 C s 27 -3.697403 1 C dyy 24 -3.235094 1 C dxx 29 -2.997354 1 C dzz Vector 116 Occ=0.000000D+00 E= 1.427411D+00 MO Center= -4.8D-01, -1.3D-01, -1.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.730732 1 C s 99 5.160903 4 C py 126 -4.534433 5 O s 97 4.362038 4 C s 68 3.728796 3 N s 101 3.221781 4 C s 130 -3.130680 5 O s 216 -3.088274 9 H s 43 -2.991558 2 O s 6 -2.770751 1 C s Vector 117 Occ=0.000000D+00 E= 1.436840D+00 MO Center= -1.1D-01, 6.3D-01, -2.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 8.703310 4 C py 126 -7.379821 5 O s 97 7.095714 4 C s 10 6.448245 1 C s 155 6.018692 6 N s 130 -4.838929 5 O s 69 4.622029 3 N px 184 -4.227302 7 N s 216 4.072132 9 H s 226 -3.900288 10 H s Vector 118 Occ=0.000000D+00 E= 1.455675D+00 MO Center= -3.4D-01, 3.1D-01, 2.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.871578 1 C s 99 6.892280 4 C py 126 -5.340340 5 O s 68 5.292094 3 N s 72 3.158014 3 N s 130 -2.935658 5 O s 216 -2.898493 9 H s 226 2.484657 10 H s 156 -2.315974 6 N px 70 2.291203 3 N py Vector 119 Occ=0.000000D+00 E= 1.508487D+00 MO Center= -2.9D-01, 2.4D-01, -3.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.460388 5 O s 155 -8.614076 6 N s 99 -8.280905 4 C py 184 8.194694 7 N s 159 -6.666948 6 N s 98 3.807680 4 C px 156 3.026712 6 N px 12 -2.951337 1 C py 157 2.958898 6 N py 11 -2.864720 1 C px Vector 120 Occ=0.000000D+00 E= 1.527139D+00 MO Center= 8.1D-02, 3.9D-02, 7.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.942643 4 C s 93 -4.281919 4 C s 156 -4.267192 6 N px 101 4.177840 4 C s 72 -4.150974 3 N s 10 3.748664 1 C s 98 -3.547867 4 C px 114 -3.493537 4 C dyy 111 -3.365755 4 C dxx 116 -3.041775 4 C dzz Vector 121 Occ=0.000000D+00 E= 1.560059D+00 MO Center= -1.7D-01, 5.0D-01, 3.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.219182 6 N s 126 6.915359 5 O s 70 5.610869 3 N py 101 5.460943 4 C s 188 5.173159 7 N s 97 4.641538 4 C s 11 -4.580260 1 C px 93 -4.570954 4 C s 39 -4.221276 2 O s 111 -3.771166 4 C dxx Vector 122 Occ=0.000000D+00 E= 1.576833D+00 MO Center= -3.6D-01, 2.3D-01, -3.0D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.916174 4 C s 159 -5.611665 6 N s 126 5.230040 5 O s 188 4.785299 7 N s 101 4.739862 4 C s 70 4.368835 3 N py 99 -3.998611 4 C py 14 -3.794804 1 C s 93 -3.723217 4 C s 155 -3.366158 6 N s Vector 123 Occ=0.000000D+00 E= 1.581614D+00 MO Center= -1.6D-01, -3.4D-01, -3.0D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.512683 4 C s 10 11.961163 1 C s 68 -11.757446 3 N s 72 -9.671425 3 N s 99 -8.900465 4 C py 69 -7.271837 3 N px 155 -5.799242 6 N s 14 5.531514 1 C s 156 5.218020 6 N px 126 4.134913 5 O s Vector 124 Occ=0.000000D+00 E= 1.585354D+00 MO Center= 2.9D-01, -2.4D-01, 3.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.433163 4 C s 99 -3.387389 4 C py 155 -3.180972 6 N s 68 -2.998961 3 N s 156 2.614192 6 N px 69 -2.218281 3 N px 226 -1.787832 10 H s 160 1.711176 6 N px 200 -1.628740 7 N dxz 72 -1.607352 3 N s Vector 125 Occ=0.000000D+00 E= 1.603896D+00 MO Center= 1.3D-01, 4.0D-01, -4.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.347971 4 C s 99 -7.612444 4 C py 156 6.921906 6 N px 155 -6.833169 6 N s 126 6.273892 5 O s 188 5.505802 7 N s 159 -5.271879 6 N s 10 -4.960652 1 C s 160 4.902536 6 N px 225 -4.732598 10 H s Vector 126 Occ=0.000000D+00 E= 1.645081D+00 MO Center= 6.9D-02, 5.7D-04, 3.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.080296 3 N s 155 -6.091026 6 N s 184 -5.757107 7 N s 69 5.039385 3 N px 11 3.906829 1 C px 156 3.708967 6 N px 126 -3.640812 5 O s 101 -3.128889 4 C s 215 3.107710 9 H s 188 -3.067375 7 N s Vector 127 Occ=0.000000D+00 E= 1.719317D+00 MO Center= 6.2D-01, 1.1D-01, 1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 1.555566 7 N dyz 173 1.490151 6 N dyz 155 1.439589 6 N s 99 1.415060 4 C py 171 1.357673 6 N dxz 184 -1.352468 7 N s 97 -1.328656 4 C s 68 1.318085 3 N s 187 1.279933 7 N pz 126 -1.273410 5 O s Vector 128 Occ=0.000000D+00 E= 1.745632D+00 MO Center= -1.5D-01, 1.4D+00, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.146332 3 N s 12 -6.402271 1 C py 69 5.490096 3 N px 10 -4.189594 1 C s 39 -4.157651 2 O s 184 4.050449 7 N s 72 3.543677 3 N s 156 -3.342137 6 N px 155 3.080951 6 N s 215 2.844515 9 H s Vector 129 Occ=0.000000D+00 E= 1.827917D+00 MO Center= 1.7D-01, 2.7D-01, 2.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.413378 3 N s 97 -8.003133 4 C s 10 -5.196729 1 C s 159 4.490866 6 N s 70 -3.259990 3 N py 155 3.059304 6 N s 184 3.044642 7 N s 98 -3.025046 4 C px 69 2.603976 3 N px 188 -2.590611 7 N s Vector 130 Occ=0.000000D+00 E= 1.849588D+00 MO Center= -5.0D-01, -2.5D-01, -1.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.450233 4 C s 155 -1.256186 6 N s 113 -1.193100 4 C dxz 55 1.179147 2 O dxz 142 1.072924 5 O dxz 68 -1.022223 3 N s 184 0.884191 7 N s 26 -0.751730 1 C dxz 57 -0.734221 2 O dyz 71 -0.690437 3 N pz Vector 131 Occ=0.000000D+00 E= 1.884263D+00 MO Center= -2.0D-03, 4.1D-02, 2.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.257255 7 N s 10 -9.561573 1 C s 68 6.377928 3 N s 14 -5.886877 1 C s 69 5.202481 3 N px 101 4.977352 4 C s 11 -4.885597 1 C px 12 -4.035361 1 C py 185 -3.981109 7 N px 72 3.935919 3 N s Vector 132 Occ=0.000000D+00 E= 1.936409D+00 MO Center= 3.2D-01, -5.0D-01, 1.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.361494 7 N s 155 -8.518572 6 N s 186 5.953070 7 N py 157 5.234916 6 N py 10 -4.519850 1 C s 97 4.452716 4 C s 99 -4.406752 4 C py 68 -4.170218 3 N s 180 -3.645799 7 N s 14 3.424546 1 C s Vector 133 Occ=0.000000D+00 E= 1.957217D+00 MO Center= -1.2D-01, 1.2D-01, 2.7D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.177673 3 N s 155 4.512584 6 N s 184 2.898110 7 N s 87 -2.796368 3 N dzz 12 -2.739855 1 C py 72 -2.642504 3 N s 97 -2.258666 4 C s 215 -2.257942 9 H s 64 -2.190646 3 N s 27 -2.040996 1 C dyy Vector 134 Occ=0.000000D+00 E= 2.011925D+00 MO Center= 2.3D-01, -3.0D-02, 4.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -11.288527 7 N s 155 10.726604 6 N s 11 5.589483 1 C px 185 4.717689 7 N px 68 3.783939 3 N s 98 -3.094186 4 C px 156 -3.007727 6 N px 97 -2.342046 4 C s 10 2.263042 1 C s 24 2.172421 1 C dxx Vector 135 Occ=0.000000D+00 E= 2.022084D+00 MO Center= -1.5D-01, -9.8D-02, 1.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.898913 6 N s 68 2.476934 3 N s 155 -2.090169 6 N s 188 -2.062615 7 N s 113 1.525023 4 C dxz 26 -1.457663 1 C dxz 86 1.356749 3 N dyz 186 1.223744 7 N py 72 -1.189269 3 N s 173 -1.121017 6 N dyz Vector 136 Occ=0.000000D+00 E= 2.032355D+00 MO Center= 3.9D-01, 1.4D-01, 7.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.991456 6 N s 159 -13.267666 6 N s 188 7.808593 7 N s 68 -6.639801 3 N s 101 5.664932 4 C s 72 4.730892 3 N s 14 -4.207594 1 C s 225 -3.963709 10 H s 184 -3.781098 7 N s 161 3.669993 6 N py Vector 137 Occ=0.000000D+00 E= 2.050036D+00 MO Center= -4.9D-01, -1.0D+00, 3.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.772116 6 N s 159 -3.420074 6 N s 28 2.262977 1 C dyz 188 1.922238 7 N s 57 1.684057 2 O dyz 184 1.604183 7 N s 160 1.545720 6 N px 73 1.459409 3 N px 26 1.375535 1 C dxz 84 -1.334927 3 N dxz Vector 138 Occ=0.000000D+00 E= 2.112816D+00 MO Center= 1.6D-01, -4.1D-01, 7.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.897096 3 N s 10 -4.877581 1 C s 99 3.643578 4 C py 157 -3.290088 6 N py 186 -2.963267 7 N py 159 -2.878830 6 N s 184 2.750238 7 N s 201 -2.689960 7 N dyy 185 -2.638383 7 N px 155 2.613024 6 N s Vector 139 Occ=0.000000D+00 E= 2.145716D+00 MO Center= -1.8D-02, 2.8D-02, 2.6D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.699426 9 H s 72 5.758947 3 N s 39 -5.442607 2 O s 159 5.416663 6 N s 188 -5.254829 7 N s 225 4.648670 10 H s 114 4.488865 4 C dyy 126 -3.799260 5 O s 82 -3.770666 3 N dxx 184 3.733314 7 N s Vector 140 Occ=0.000000D+00 E= 2.174860D+00 MO Center= -2.0D-01, -4.7D-01, 2.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.565084 2 O s 184 5.512194 7 N s 114 4.474027 4 C dyy 205 -4.439950 8 H s 225 3.510107 10 H s 68 3.309105 3 N s 40 3.165513 2 O px 27 -2.996411 1 C dyy 25 -2.763623 1 C dxy 155 -2.745497 6 N s Vector 141 Occ=0.000000D+00 E= 2.209365D+00 MO Center= 2.2D-01, -7.6D-01, 1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.739763 7 N s 188 -8.228892 7 N s 155 -6.458627 6 N s 159 4.287172 6 N s 25 3.961506 1 C dxy 68 -3.878175 3 N s 180 -3.656060 7 N s 14 3.515575 1 C s 203 -3.012897 7 N dzz 198 -2.918892 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.227457D+00 MO Center= -1.6D-01, 1.5D+00, -8.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 2.964983 4 C dyz 144 2.039737 5 O dyz 155 1.610119 6 N s 184 -1.567580 7 N s 129 -1.307117 5 O pz 159 -1.118798 6 N s 171 -0.910988 6 N dxz 12 0.807654 1 C py 225 -0.758539 10 H s 26 0.721754 1 C dxz Vector 143 Occ=0.000000D+00 E= 2.244188D+00 MO Center= 3.4D-01, -1.6D-01, 9.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.632899 7 N s 184 -5.129756 7 N s 215 3.175402 9 H s 14 -3.071945 1 C s 130 -2.627948 5 O s 12 -2.560049 1 C py 43 -2.535575 2 O s 225 2.465199 10 H s 159 -2.342469 6 N s 99 2.207674 4 C py Vector 144 Occ=0.000000D+00 E= 2.382396D+00 MO Center= 1.2D-01, 4.9D-01, -6.7D-04, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.429064 6 N s 225 -4.774374 10 H s 188 -4.590555 7 N s 215 4.370579 9 H s 155 -4.341655 6 N s 72 -4.140969 3 N s 112 3.816231 4 C dxy 169 3.818368 6 N dxx 82 -3.516210 3 N dxx 39 -3.369843 2 O s Vector 145 Occ=0.000000D+00 E= 2.397065D+00 MO Center= -4.3D-01, -1.0D+00, 4.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 5.620266 8 H s 159 5.070054 6 N s 155 -4.929703 6 N s 39 -4.733433 2 O s 188 -3.845464 7 N s 215 -3.425073 9 H s 68 -3.229909 3 N s 70 2.864854 3 N py 69 -2.767140 3 N px 10 2.464806 1 C s Vector 146 Occ=0.000000D+00 E= 2.544291D+00 MO Center= -2.4D-01, -1.0D+00, 9.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.641566 2 O s 12 4.027681 1 C py 225 -3.864988 10 H s 41 3.404867 2 O py 156 2.688105 6 N px 11 2.549735 1 C px 157 2.517528 6 N py 27 -2.475182 1 C dyy 6 -2.443730 1 C s 40 2.371720 2 O px Vector 147 Occ=0.000000D+00 E= 2.597208D+00 MO Center= -4.2D-01, -1.2D+00, 8.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.141793 2 O s 25 -4.138641 1 C dxy 12 3.074417 1 C py 184 2.202870 7 N s 205 -2.186573 8 H s 14 2.171899 1 C s 41 2.061569 2 O py 24 -1.970848 1 C dxx 68 -1.812102 3 N s 6 -1.699648 1 C s Vector 148 Occ=0.000000D+00 E= 2.668007D+00 MO Center= 4.3D-02, 1.3D+00, -8.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.119407 4 C dxy 159 -3.751544 6 N s 188 2.992142 7 N s 25 2.947158 1 C dxy 126 2.666906 5 O s 14 -2.313463 1 C s 101 2.266512 4 C s 155 2.263909 6 N s 39 -2.034141 2 O s 172 -1.863966 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.714844D+00 MO Center= -2.5D-01, 1.9D+00, -1.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.051652 5 O s 99 -7.435326 4 C py 128 -6.232043 5 O py 39 -6.089148 2 O s 184 5.005726 7 N s 93 -4.636115 4 C s 12 -4.569672 1 C py 155 -4.508904 6 N s 114 -4.127547 4 C dyy 97 -3.420930 4 C s Vector 150 Occ=0.000000D+00 E= 2.807643D+00 MO Center= -6.3D-01, -1.8D+00, 1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.560212 4 C s 68 -4.530967 3 N s 14 -4.383827 1 C s 16 -4.206941 1 C py 39 3.491456 2 O s 43 -3.458639 2 O s 188 2.900342 7 N s 10 2.865946 1 C s 72 2.474008 3 N s 159 -2.388278 6 N s Vector 151 Occ=0.000000D+00 E= 2.888009D+00 MO Center= -2.5D-01, -6.3D-01, 5.3D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.711515 1 C pz 5 -1.205242 1 C pz 160 -0.857267 6 N px 73 -0.816846 3 N px 226 0.701140 10 H s 96 0.695272 4 C pz 13 -0.648855 1 C pz 216 -0.635444 9 H s 10 0.595775 1 C s 92 -0.498909 4 C pz Vector 152 Occ=0.000000D+00 E= 2.911750D+00 MO Center= -1.8D-01, 8.2D-01, -7.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.731991 4 C pz 92 -1.179926 4 C pz 100 -0.811922 4 C pz 9 -0.729166 1 C pz 160 -0.618300 6 N px 144 0.612027 5 O dyz 5 0.492896 1 C pz 73 -0.487470 3 N px 226 0.469131 10 H s 115 0.439983 4 C dyz Vector 153 Occ=0.000000D+00 E= 3.074947D+00 MO Center= 4.0D-03, 5.2D-01, -2.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.845396 7 N s 69 4.727266 3 N px 215 4.648279 9 H s 225 -4.538409 10 H s 159 -4.001448 6 N s 156 3.892388 6 N px 188 2.558860 7 N s 11 -2.374271 1 C px 72 2.328861 3 N s 14 -2.160775 1 C s Vector 154 Occ=0.000000D+00 E= 3.196664D+00 MO Center= -5.7D-01, 5.8D-01, -1.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.388783 5 O s 39 5.259830 2 O s 43 -3.262399 2 O s 143 -2.180013 5 O dyy 99 -2.163855 4 C py 140 -2.049674 5 O dxx 145 -2.034803 5 O dzz 130 -1.863013 5 O s 184 -1.762402 7 N s 155 -1.745090 6 N s Vector 155 Occ=0.000000D+00 E= 3.229185D+00 MO Center= -5.6D-01, -1.5D-01, -3.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.813377 5 O s 39 -6.656163 2 O s 12 -3.214613 1 C py 159 2.558862 6 N s 188 -2.145883 7 N s 69 2.078225 3 N px 99 -2.047397 4 C py 114 -2.035672 4 C dyy 184 2.027231 7 N s 53 1.925294 2 O dxx Vector 156 Occ=0.000000D+00 E= 3.247537D+00 MO Center= -2.3D-01, -4.3D-02, 7.9D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.763257 5 O s 99 -2.223682 4 C py 39 -2.153572 2 O s 69 -2.103429 3 N px 72 -2.056022 3 N s 155 -1.784929 6 N s 68 -1.565530 3 N s 184 1.555912 7 N s 114 1.515682 4 C dyy 14 1.437599 1 C s Vector 157 Occ=0.000000D+00 E= 3.276987D+00 MO Center= -1.7D-01, 2.4D-01, -6.2D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.461823 7 N s 126 5.297891 5 O s 39 -4.898761 2 O s 99 -4.817545 4 C py 155 -4.221765 6 N s 72 -3.772952 3 N s 69 -3.454477 3 N px 68 -3.338508 3 N s 157 2.848289 6 N py 156 2.776988 6 N px Vector 158 Occ=0.000000D+00 E= 3.284431D+00 MO Center= -2.2D-01, 8.9D-02, -2.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.272618 1 C dyz 184 -1.166152 7 N s 126 -1.154940 5 O s 69 -1.062001 3 N px 215 -1.032164 9 H s 107 0.989905 4 C dxz 225 0.900366 10 H s 156 -0.893485 6 N px 28 -0.848005 1 C dyz 109 -0.602928 4 C dyz Vector 159 Occ=0.000000D+00 E= 3.333331D+00 MO Center= -1.9D-01, 4.4D-01, -3.6D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.187166 7 N s 39 -1.912557 2 O s 155 -1.698779 6 N s 99 -1.473740 4 C py 11 -1.418714 1 C px 126 1.383892 5 O s 107 1.337628 4 C dxz 157 1.262256 6 N py 113 -1.157664 4 C dxz 68 -1.069251 3 N s Vector 160 Occ=0.000000D+00 E= 3.400738D+00 MO Center= -2.8D-01, 4.5D-01, -5.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.351109 4 C s 68 -3.873116 3 N s 155 -3.308826 6 N s 99 -3.213267 4 C py 184 3.045366 7 N s 10 -2.340706 1 C s 11 -2.028670 1 C px 159 -1.530782 6 N s 130 1.520229 5 O s 95 1.458379 4 C py Vector 161 Occ=0.000000D+00 E= 3.441573D+00 MO Center= -1.7D-01, 4.8D-01, -3.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.475626 4 C dyz 184 1.319771 7 N s 10 -1.292519 1 C s 115 -1.256271 4 C dyz 126 0.997339 5 O s 28 -0.955961 1 C dyz 22 0.945416 1 C dyz 26 -0.816010 1 C dxz 99 -0.690791 4 C py 11 -0.617076 1 C px Vector 162 Occ=0.000000D+00 E= 3.446650D+00 MO Center= -1.2D-01, -7.7D-02, 1.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.399903 7 N s 10 4.035205 1 C s 126 -3.472852 5 O s 155 3.032304 6 N s 159 -2.003923 6 N s 11 1.892653 1 C px 39 1.900187 2 O s 99 1.755479 4 C py 101 1.666077 4 C s 12 1.598187 1 C py Vector 163 Occ=0.000000D+00 E= 3.464819D+00 MO Center= -2.6D-01, 2.4D-01, -3.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.596211 6 N s 97 -3.207034 4 C s 156 -2.478040 6 N px 10 -2.044688 1 C s 98 -1.689862 4 C px 112 1.693444 4 C dxy 225 1.657065 10 H s 39 -1.577409 2 O s 25 1.471823 1 C dxy 99 1.379895 4 C py Vector 164 Occ=0.000000D+00 E= 3.531142D+00 MO Center= -2.2D-01, 4.7D-01, -4.6D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.911369 3 N s 97 -2.790039 4 C s 112 -2.540122 4 C dxy 69 2.403679 3 N px 94 2.108057 4 C px 99 2.095885 4 C py 98 2.060538 4 C px 70 1.751823 3 N py 27 -1.614599 1 C dyy 72 1.486118 3 N s Vector 165 Occ=0.000000D+00 E= 3.572187D+00 MO Center= 1.1D-02, 1.7D-01, 1.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.925928 3 N s 155 3.823944 6 N s 69 3.260196 3 N px 10 -3.094028 1 C s 215 2.853660 9 H s 68 2.670552 3 N s 126 -2.644266 5 O s 99 2.285104 4 C py 112 -2.105310 4 C dxy 184 -1.960772 7 N s Vector 166 Occ=0.000000D+00 E= 3.617937D+00 MO Center= -1.6D-01, -3.2D-01, 3.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.229072 1 C s 97 -3.335807 4 C s 70 2.878394 3 N py 99 2.178923 4 C py 215 2.026197 9 H s 184 1.650173 7 N s 7 -1.596081 1 C px 69 1.580929 3 N px 12 1.457261 1 C py 29 -1.336565 1 C dzz Vector 167 Occ=0.000000D+00 E= 3.665178D+00 MO Center= 1.1D-01, -1.2D-01, 6.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.119117 2 O s 184 -4.954550 7 N s 159 4.144461 6 N s 126 -3.653679 5 O s 188 -3.513936 7 N s 10 3.350180 1 C s 155 3.309326 6 N s 25 -3.265260 1 C dxy 12 3.180718 1 C py 185 2.302375 7 N px Vector 168 Occ=0.000000D+00 E= 3.676001D+00 MO Center= 4.7D-02, 6.3D-02, 2.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.387960 1 C s 184 -3.675052 7 N s 188 -2.913642 7 N s 159 2.892930 6 N s 39 2.671591 2 O s 126 -2.395829 5 O s 155 2.352075 6 N s 12 2.110024 1 C py 25 -1.576105 1 C dxy 185 1.574476 7 N px Vector 169 Occ=0.000000D+00 E= 3.699978D+00 MO Center= -3.1D-01, 1.3D-02, -2.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.253223 2 O s 10 -2.807990 1 C s 126 2.092020 5 O s 8 2.014917 1 C py 25 -1.722911 1 C dxy 95 -1.637292 4 C py 215 1.641360 9 H s 68 -1.589694 3 N s 97 -1.511341 4 C s 85 -1.340696 3 N dyy Vector 170 Occ=0.000000D+00 E= 3.756866D+00 MO Center= -2.9D-01, -2.6D+00, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.201651 8 H pz 213 -0.706245 8 H pz 26 0.568060 1 C dxz 69 -0.364547 3 N px 184 -0.329815 7 N s 215 -0.325278 9 H s 46 0.317534 2 O pz 17 -0.311154 1 C pz 191 0.303251 7 N pz 57 0.296264 2 O dyz Vector 171 Occ=0.000000D+00 E= 3.790285D+00 MO Center= -2.2D-01, 3.7D-01, -2.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -1.845649 6 N s 97 1.774279 4 C s 159 -1.352581 6 N s 99 -1.281267 4 C py 156 1.194244 6 N px 184 1.186371 7 N s 126 1.167199 5 O s 25 0.995591 1 C dxy 39 -0.817116 2 O s 115 0.756757 4 C dyz Vector 172 Occ=0.000000D+00 E= 3.833907D+00 MO Center= -2.5D-01, 2.0D-02, -1.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.714721 3 N s 97 -4.679008 4 C s 99 4.694700 4 C py 69 4.173960 3 N px 155 4.147456 6 N s 126 -4.113475 5 O s 10 -3.729681 1 C s 72 3.443997 3 N s 156 -2.458457 6 N px 12 -2.326336 1 C py Vector 173 Occ=0.000000D+00 E= 3.927261D+00 MO Center= 3.3D-01, 3.7D-01, 2.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.531046 7 N s 97 2.834447 4 C s 39 -2.808704 2 O s 12 -2.240746 1 C py 10 -2.217959 1 C s 188 2.028656 7 N s 111 -1.820996 4 C dxx 93 -1.648391 4 C s 112 -1.645073 4 C dxy 226 -1.645374 10 H s Vector 174 Occ=0.000000D+00 E= 3.962353D+00 MO Center= 1.0D+00, -1.7D-01, 1.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.200689 4 C s 99 -1.643273 4 C py 155 -1.490365 6 N s 126 1.250134 5 O s 156 1.187452 6 N px 183 -1.099959 7 N pz 68 -1.041467 3 N s 72 -0.999977 3 N s 157 1.003365 6 N py 225 -0.932955 10 H s Vector 175 Occ=0.000000D+00 E= 4.036132D+00 MO Center= -3.5D-01, -1.7D+00, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.447553 3 N s 184 -3.154662 7 N s 155 2.844790 6 N s 99 2.171450 4 C py 11 2.033594 1 C px 70 -1.959917 3 N py 12 -1.914420 1 C py 188 -1.814990 7 N s 69 1.678468 3 N px 97 -1.490645 4 C s Vector 176 Occ=0.000000D+00 E= 4.052199D+00 MO Center= -5.0D-01, 1.8D-01, -3.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.827422 3 N s 25 1.485775 1 C dxy 39 -1.480010 2 O s 216 1.372398 9 H s 73 1.320528 3 N px 69 1.176736 3 N px 71 1.180966 3 N pz 12 -1.166416 1 C py 97 -0.917579 4 C s 226 -0.897824 10 H s Vector 177 Occ=0.000000D+00 E= 4.070013D+00 MO Center= -3.4D-01, -1.8D-01, -1.5D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.443664 1 C dxy 10 1.908160 1 C s 68 -1.682772 3 N s 97 1.541520 4 C s 155 -1.449468 6 N s 39 -1.422620 2 O s 226 -1.403883 10 H s 156 1.293285 6 N px 14 1.190426 1 C s 99 -1.194441 4 C py Vector 178 Occ=0.000000D+00 E= 4.099656D+00 MO Center= 8.1D-01, 1.6D-01, 1.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.515209 3 N s 155 1.453563 6 N s 12 -1.335592 1 C py 156 -1.321580 6 N px 98 -1.288222 4 C px 158 -1.255280 6 N pz 39 -1.228830 2 O s 99 1.188227 4 C py 154 1.074094 6 N pz 126 -1.059249 5 O s Vector 179 Occ=0.000000D+00 E= 4.126144D+00 MO Center= 2.9D-01, 1.5D-01, 3.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.228728 7 N s 157 2.711000 6 N py 39 -2.190924 2 O s 12 -1.939159 1 C py 98 -1.891992 4 C px 70 -1.515045 3 N py 186 1.409431 7 N py 25 1.358588 1 C dxy 82 -1.219754 3 N dxx 188 1.196646 7 N s Vector 180 Occ=0.000000D+00 E= 4.174148D+00 MO Center= -4.5D-01, -9.4D-01, 6.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.830469 3 N s 99 3.845990 4 C py 184 -3.486064 7 N s 155 3.393622 6 N s 159 3.258259 6 N s 126 -3.135357 5 O s 97 -2.936058 4 C s 188 -2.579579 7 N s 72 2.091362 3 N s 11 1.863145 1 C px Vector 181 Occ=0.000000D+00 E= 4.220707D+00 MO Center= 4.4D-01, 1.7D-01, 7.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.836906 6 N s 68 3.307879 3 N s 184 2.155133 7 N s 93 -2.079895 4 C s 114 -2.014693 4 C dyy 69 1.919781 3 N px 111 -1.926028 4 C dxx 156 -1.910731 6 N px 101 1.873341 4 C s 159 -1.829192 6 N s Vector 182 Occ=0.000000D+00 E= 4.315090D+00 MO Center= 3.5D-03, -4.3D-01, 7.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.196683 3 N s 97 -3.677060 4 C s 69 2.825966 3 N px 70 -2.499563 3 N py 11 2.449872 1 C px 155 2.333693 6 N s 39 2.307342 2 O s 10 -2.116600 1 C s 72 2.005580 3 N s 98 -1.879340 4 C px Vector 183 Occ=0.000000D+00 E= 4.324183D+00 MO Center= -4.2D-01, 1.7D-01, -3.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.625865 4 C s 68 -3.972108 3 N s 114 3.131041 4 C dyy 156 3.057814 6 N px 69 -2.953556 3 N px 99 -2.693563 4 C py 155 -2.676094 6 N s 184 -2.135522 7 N s 11 1.888778 1 C px 39 1.663778 2 O s Vector 184 Occ=0.000000D+00 E= 4.868566D+00 MO Center= 9.5D-02, -4.3D-02, 4.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.316054 3 N dyz 167 0.910523 6 N dyz 86 -0.900801 3 N dyz 196 0.823696 7 N dyz 173 -0.782602 6 N dyz 184 -0.738076 7 N s 194 0.719327 7 N dxz 202 -0.694010 7 N dyz 200 -0.548872 7 N dxz 11 0.511226 1 C px Vector 185 Occ=0.000000D+00 E= 4.905421D+00 MO Center= 1.0D+00, 1.2D-01, 1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.173609 6 N dxz 194 1.022532 7 N dxz 167 -0.999896 6 N dyz 184 -0.908464 7 N s 171 -0.880041 6 N dxz 200 -0.739209 7 N dxz 155 -0.733817 6 N s 173 0.681765 6 N dyz 69 -0.578616 3 N px 98 0.537565 4 C px Vector 186 Occ=0.000000D+00 E= 4.914230D+00 MO Center= 6.3D-01, -5.7D-01, 1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.649660 7 N s 6 -3.157072 1 C s 24 -2.556993 1 C dxx 27 -2.045742 1 C dyy 185 -1.972528 7 N px 181 -1.894594 7 N px 68 -1.848410 3 N s 7 -1.683565 1 C px 198 1.677607 7 N dxx 10 1.551927 1 C s Vector 187 Occ=0.000000D+00 E= 4.950861D+00 MO Center= 6.4D-01, -6.3D-01, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.588965 7 N dyz 202 -1.221445 7 N dyz 10 -0.778476 1 C s 194 -0.781687 7 N dxz 80 -0.643208 3 N dyz 86 0.627753 3 N dyz 200 0.541715 7 N dxz 28 0.534669 1 C dyz 68 0.471132 3 N s 187 -0.464734 7 N pz Vector 188 Occ=0.000000D+00 E= 4.974857D+00 MO Center= 1.1D-01, 1.1D-01, 2.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.163593 4 C s 10 2.974885 1 C s 155 2.588755 6 N s 184 -2.313870 7 N s 93 1.534644 4 C s 66 -1.340184 3 N py 95 -1.237997 4 C py 83 -1.169157 3 N dxy 157 -1.166676 6 N py 6 -1.143240 1 C s Vector 189 Occ=0.000000D+00 E= 5.000362D+00 MO Center= 1.9D-01, 2.9D-01, 3.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.582328 1 C s 167 1.176692 6 N dyz 97 -1.140949 4 C s 80 -0.985207 3 N dyz 173 -0.972546 6 N dyz 86 0.810946 3 N dyz 84 0.675954 3 N dxz 155 0.675895 6 N s 78 -0.661544 3 N dxz 184 -0.660484 7 N s Vector 190 Occ=0.000000D+00 E= 5.030291D+00 MO Center= -7.5D-01, -6.4D-02, -8.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.551450 3 N dxz 84 -1.423255 3 N dxz 68 -1.054206 3 N s 184 -1.041284 7 N s 10 1.026588 1 C s 69 -0.848728 3 N px 80 -0.674826 3 N dyz 86 0.595874 3 N dyz 28 0.560063 1 C dyz 115 -0.540921 4 C dyz Vector 191 Occ=0.000000D+00 E= 5.072325D+00 MO Center= 6.1D-01, 2.9D-02, 1.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.368826 6 N dxz 171 -1.283080 6 N dxz 10 1.132589 1 C s 68 -1.133948 3 N s 200 1.014854 7 N dxz 194 -1.004334 7 N dxz 184 -0.886969 7 N s 26 0.681428 1 C dxz 155 -0.604097 6 N s 78 0.569784 3 N dxz Vector 192 Occ=0.000000D+00 E= 5.090920D+00 MO Center= 1.6D-01, 3.3D-01, 2.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.154127 3 N s 184 3.765768 7 N s 97 -2.553666 4 C s 188 -2.429904 7 N s 157 2.281712 6 N py 10 -2.251383 1 C s 159 2.245761 6 N s 186 1.875791 7 N py 126 1.530805 5 O s 155 -1.504419 6 N s Vector 193 Occ=0.000000D+00 E= 5.109249D+00 MO Center= -7.3D-01, -1.4D+00, 6.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.295451 2 O pz 34 -1.050916 2 O pz 155 -0.987056 6 N s 42 -0.834055 2 O pz 10 0.794068 1 C s 84 -0.718129 3 N dxz 78 0.702153 3 N dxz 188 -0.642385 7 N s 184 -0.607903 7 N s 25 0.527460 1 C dxy Vector 194 Occ=0.000000D+00 E= 5.121745D+00 MO Center= -1.6D-01, 2.2D-01, -2.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.633260 7 N s 10 2.563534 1 C s 155 -1.801444 6 N s 215 1.659440 9 H s 65 1.184580 3 N px 82 -1.059881 3 N dxx 25 1.017170 1 C dxy 97 0.947701 4 C s 6 -0.859241 1 C s 69 0.838040 3 N px Vector 195 Occ=0.000000D+00 E= 5.154508D+00 MO Center= 6.6D-01, 1.2D-01, 1.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.511015 3 N s 170 2.201478 6 N dxy 157 -1.982694 6 N py 155 -1.939974 6 N s 126 -1.771919 5 O s 101 -1.742399 4 C s 14 1.659914 1 C s 39 1.545544 2 O s 98 1.535129 4 C px 93 1.396341 4 C s Vector 196 Occ=0.000000D+00 E= 5.206060D+00 MO Center= -2.7D-01, 2.1D+00, -2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.457874 5 O pz 121 -1.178422 5 O pz 129 -0.866963 5 O pz 184 -0.774242 7 N s 68 -0.629716 3 N s 133 0.500716 5 O pz 104 -0.472330 4 C pz 171 0.461052 6 N dxz 155 0.406774 6 N s 84 -0.399317 3 N dxz Vector 197 Occ=0.000000D+00 E= 5.228228D+00 MO Center= 1.5D-01, 8.7D-02, 3.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.607881 7 N s 68 2.110853 3 N s 126 1.951919 5 O s 12 -1.883813 1 C py 170 -1.851307 6 N dxy 185 -1.779962 7 N px 83 -1.595803 3 N dxy 199 -1.498507 7 N dxy 6 -1.366041 1 C s 11 -1.359485 1 C px Vector 198 Occ=0.000000D+00 E= 5.276710D+00 MO Center= 6.9D-01, -1.9D-01, 1.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.818839 6 N s 184 -5.725000 7 N s 186 -2.365420 7 N py 39 1.950238 2 O s 12 1.917760 1 C py 159 -1.760971 6 N s 11 1.718684 1 C px 199 1.593391 7 N dxy 193 -1.318920 7 N dxy 97 -1.223380 4 C s Vector 199 Occ=0.000000D+00 E= 5.296899D+00 MO Center= -4.6D-01, -3.8D-02, -4.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.714420 6 N s 188 -3.487504 7 N s 101 -3.318345 4 C s 155 -3.166951 6 N s 68 -3.135328 3 N s 83 -2.930689 3 N dxy 14 2.853303 1 C s 99 -2.159926 4 C py 93 1.998917 4 C s 186 1.657711 7 N py Vector 200 Occ=0.000000D+00 E= 5.327552D+00 MO Center= 5.7D-01, 2.1D-01, 9.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.373053 6 N s 184 -2.198448 7 N s 99 1.879728 4 C py 126 -1.434811 5 O s 156 -1.248755 6 N px 130 -1.021582 5 O s 98 -0.989872 4 C px 186 -0.970881 7 N py 170 -0.961666 6 N dxy 112 0.948635 4 C dxy Vector 201 Occ=0.000000D+00 E= 5.393529D+00 MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.126085 7 N s 10 1.998882 1 C s 159 1.595857 6 N s 14 1.362509 1 C s 216 -1.210087 9 H s 6 -1.113753 1 C s 85 1.105822 3 N dyy 73 -1.094567 3 N px 101 -1.087099 4 C s 24 -1.075339 1 C dxx Vector 202 Occ=0.000000D+00 E= 5.592835D+00 MO Center= 7.9D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.566979 7 N s 155 -3.801514 6 N s 159 2.964391 6 N s 188 -2.665584 7 N s 25 2.647090 1 C dxy 180 -1.903869 7 N s 97 -1.768480 4 C s 101 -1.711897 4 C s 225 1.692248 10 H s 203 -1.468149 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.752636D+00 MO Center= 2.4D-03, 3.1D-01, -4.6D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.751920 7 N s 159 -2.588403 6 N s 72 2.424417 3 N s 215 2.409966 9 H s 112 -2.344071 4 C dxy 65 1.759115 3 N px 225 -1.725210 10 H s 152 1.711156 6 N px 69 1.461044 3 N px 68 -1.400634 3 N s Vector 204 Occ=0.000000D+00 E= 5.792928D+00 MO Center= 2.9D-01, 2.2D-01, 4.8D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.952923 4 C s 114 -1.636209 4 C dyy 126 1.434826 5 O s 156 1.393916 6 N px 99 -1.375873 4 C py 82 1.155429 3 N dxx 159 -1.148263 6 N s 12 1.118698 1 C py 226 -1.112511 10 H s 170 1.103971 6 N dxy Vector 205 Occ=0.000000D+00 E= 5.799459D+00 MO Center= -3.7D-01, -9.8D-01, 6.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.145730 7 N s 112 -2.065140 4 C dxy 68 1.973682 3 N s 69 1.690113 3 N px 10 -1.604215 1 C s 12 -1.569051 1 C py 25 -1.443232 1 C dxy 72 1.442064 3 N s 36 1.432241 2 O px 159 -1.397957 6 N s Vector 206 Occ=0.000000D+00 E= 5.962286D+00 MO Center= -1.6D-01, -5.8D-01, 6.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.558138 6 N s 27 -2.147675 1 C dyy 68 1.784279 3 N s 7 1.611173 1 C px 112 1.444945 4 C dxy 11 1.413999 1 C px 114 -1.410149 4 C dyy 184 -1.411262 7 N s 72 1.320449 3 N s 170 1.300174 6 N dxy Vector 207 Occ=0.000000D+00 E= 5.995979D+00 MO Center= -6.4D-02, 3.3D-01, -1.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.711426 3 N s 215 -3.310367 9 H s 225 2.884697 10 H s 155 -2.480963 6 N s 82 2.140477 3 N dxx 170 -1.762408 6 N dxy 159 1.632271 6 N s 156 -1.548037 6 N px 221 -1.507260 9 H px 72 -1.497457 3 N s Vector 208 Occ=0.000000D+00 E= 6.283432D+00 MO Center= -5.9D-01, -1.4D+00, 8.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.518824 1 C dxy 37 -2.000272 2 O py 8 -1.572085 1 C py 27 1.431449 1 C dyy 54 -1.355158 2 O dxy 7 -1.235975 1 C px 93 1.239537 4 C s 155 -1.211510 6 N s 101 -1.175968 4 C s 33 1.132907 2 O py Vector 209 Occ=0.000000D+00 E= 6.614409D+00 MO Center= -3.0D-01, 1.7D+00, -1.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.518560 4 C dyy 95 2.873371 4 C py 124 2.381588 5 O py 93 2.084760 4 C s 25 -1.772664 1 C dxy 143 -1.702133 5 O dyy 155 -1.678971 6 N s 126 -1.633980 5 O s 112 -1.531045 4 C dxy 128 1.483157 5 O py Vector 210 Occ=0.000000D+00 E= 6.841824D+00 MO Center= -4.2D-01, 1.7D+00, -1.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.695574 5 O dxz 142 -0.882311 5 O dxz 49 0.614467 2 O dxz 113 0.428793 4 C dxz 138 0.400231 5 O dyz 51 -0.380177 2 O dyz 55 -0.362892 2 O dxz 134 -0.255896 5 O dxx 57 0.228040 2 O dyz 139 0.221663 5 O dzz Vector 211 Occ=0.000000D+00 E= 6.863959D+00 MO Center= -8.3D-01, -1.5D+00, 4.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.602487 2 O dxz 55 -0.969476 2 O dxz 136 -0.728128 5 O dxz 51 -0.608610 2 O dyz 142 0.390057 5 O dxz 57 0.380933 2 O dyz 26 0.331867 1 C dxz 52 0.328433 2 O dzz 28 -0.283534 1 C dyz 47 -0.268364 2 O dxx Vector 212 Occ=0.000000D+00 E= 6.910377D+00 MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.417106 4 C dyy 126 -0.999878 5 O s 134 -0.925787 5 O dxx 95 0.884353 4 C py 112 -0.869370 4 C dxy 139 0.868244 5 O dzz 93 0.678743 4 C s 99 0.677897 4 C py 124 0.656911 5 O py 159 0.654410 6 N s Vector 213 Occ=0.000000D+00 E= 6.931012D+00 MO Center= -9.1D-01, -2.1D+00, 9.1D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.794618 2 O dyz 57 -1.212718 2 O dyz 49 0.781959 2 O dxz 28 -0.628794 1 C dyz 55 -0.516059 2 O dxz 26 -0.445326 1 C dxz 42 -0.345251 2 O pz 215 0.272229 9 H s 84 0.240852 3 N dxz 48 -0.213475 2 O dxy Vector 214 Occ=0.000000D+00 E= 7.087428D+00 MO Center= -3.4D-01, 2.3D+00, -2.4D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.914830 5 O dyz 144 -1.423139 5 O dyz 115 -1.018452 4 C dyz 129 0.530481 5 O pz 135 -0.334427 5 O dxy 136 -0.330618 5 O dxz 171 0.268452 6 N dxz 141 0.252231 5 O dxy 142 0.247505 5 O dxz 84 -0.233711 3 N dxz Vector 215 Occ=0.000000D+00 E= 7.182052D+00 MO Center= -9.0D-01, -2.0D+00, 8.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.540008 2 O s 40 1.887762 2 O px 27 -1.652388 1 C dyy 205 -1.598191 8 H s 184 1.433742 7 N s 47 -1.059162 2 O dxx 25 1.038659 1 C dxy 6 -1.018225 1 C s 159 -0.966878 6 N s 58 -0.936853 2 O dzz Vector 216 Occ=0.000000D+00 E= 7.294306D+00 MO Center= -6.9D-01, -4.3D-01, -3.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.130393 2 O s 126 3.104588 5 O s 41 1.476553 2 O py 159 -1.467215 6 N s 128 -1.441444 5 O py 24 -1.356718 1 C dxx 114 -1.283202 4 C dyy 111 -1.265516 4 C dxx 6 -1.156917 1 C s 25 -1.125113 1 C dxy Vector 217 Occ=0.000000D+00 E= 7.308480D+00 MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.647105 4 C dxy 135 -1.802826 5 O dxy 141 1.717653 5 O dxy 127 -0.995452 5 O px 184 -0.909489 7 N s 151 0.679455 6 N s 159 0.656390 6 N s 111 -0.635050 4 C dxx 64 -0.587036 3 N s 169 0.570214 6 N dxx Vector 218 Occ=0.000000D+00 E= 7.360621D+00 MO Center= -6.0D-01, 2.3D-01, -7.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.951879 5 O s 39 5.466071 2 O s 99 2.766036 4 C py 114 2.666699 4 C dyy 12 2.545868 1 C py 128 2.538735 5 O py 184 -1.666150 7 N s 93 1.495547 4 C s 24 -1.457423 1 C dxx 6 -1.347674 1 C s Vector 219 Occ=0.000000D+00 E= 7.445518D+00 MO Center= -8.9D-01, -1.8D+00, 6.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.160893 7 N s 126 2.884531 5 O s 159 -2.722063 6 N s 101 2.574006 4 C s 41 -2.472922 2 O py 54 -2.265248 2 O dxy 11 -2.222882 1 C px 14 -2.216326 1 C s 184 2.069433 7 N s 48 1.967486 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.782151D+00 MO Center= -2.8D-01, -7.8D-01, 6.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.209422 1 C s 6 5.572723 1 C s 97 3.509631 4 C s 18 -3.081713 1 C dxx 23 -3.082944 1 C dzz 21 -3.047590 1 C dyy 24 -2.961008 1 C dxx 27 -2.935866 1 C dyy 29 -2.896373 1 C dzz 2 -1.755966 1 C s Vector 221 Occ=0.000000D+00 E= 8.874870D+00 MO Center= -1.2D-01, 1.1D+00, -9.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.057634 4 C s 93 5.458427 4 C s 159 -3.575327 6 N s 114 -3.204380 4 C dyy 188 3.093488 7 N s 108 -3.059437 4 C dyy 110 -3.019453 4 C dzz 105 -2.990000 4 C dxx 116 -2.846756 4 C dzz 111 -2.791512 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273141D+01 MO Center= 1.0D+00, -2.1D-01, 2.0D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.187860 7 N s 155 -5.952500 6 N s 188 -5.039272 7 N s 180 4.918043 7 N s 159 4.485374 6 N s 151 -3.842310 6 N s 14 2.712561 1 C s 197 -2.505725 7 N dzz 192 -2.492393 7 N dxx 195 -2.432995 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281460D+01 MO Center= -9.7D-01, 1.6D-01, -1.4D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.668045 3 N s 64 6.406411 3 N s 81 -3.269895 3 N dzz 79 -3.223019 3 N dyy 76 -3.194073 3 N dxx 82 -3.045620 3 N dxx 85 -2.951981 3 N dyy 87 -2.806310 3 N dzz 72 -2.007378 3 N s 60 -1.880015 3 N s Vector 224 Occ=0.000000D+00 E= 1.288208D+01 MO Center= 1.0D+00, 3.8D-02, 1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.300456 6 N s 151 5.214700 6 N s 180 4.595247 7 N s 184 3.888012 7 N s 166 -2.546413 6 N dyy 168 -2.502745 6 N dzz 163 -2.461771 6 N dxx 172 -2.173568 6 N dyy 195 -2.126131 7 N dyy 169 -2.103275 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.767229D+01 MO Center= -8.6D-01, -1.6D+00, 5.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.174406 2 O s 39 6.138621 2 O s 47 -3.113125 2 O dxx 50 -3.105305 2 O dyy 52 -3.120161 2 O dzz 122 2.820154 5 O s 56 -2.638424 2 O dyy 58 -2.616872 2 O dzz 43 -2.602256 2 O s 53 -2.606493 2 O dxx Vector 226 Occ=0.000000D+00 E= 1.777567D+01 MO Center= -4.2D-01, 1.8D+00, -2.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.968697 5 O s 122 6.935884 5 O s 39 -3.243262 2 O s 137 -3.126525 5 O dyy 134 -3.105446 5 O dxx 139 -3.112268 5 O dzz 99 -3.019255 4 C py 140 -2.774743 5 O dxx 145 -2.760839 5 O dzz 155 -2.711310 6 N s Vector 227 Occ=0.000000D+00 E= 3.579021D+01 MO Center= -1.0D-01, 1.1D+00, -9.7D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.395419 4 C s 93 5.094166 4 C s 89 -4.508517 4 C s 159 -4.029689 6 N s 111 -3.358341 4 C dxx 116 -3.349608 4 C dzz 114 -3.264380 4 C dyy 188 3.277558 7 N s 110 -2.840551 4 C dzz 105 -2.748958 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.587595D+01 MO Center= -2.9D-01, -8.8D-01, 7.4D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.799709 1 C s 6 5.260499 1 C s 2 -4.520345 1 C s 97 3.614560 4 C s 29 -3.324373 1 C dzz 27 -3.225293 1 C dyy 24 -3.151911 1 C dxx 23 -2.851500 1 C dzz 18 -2.734160 1 C dxx 21 -2.719599 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.024453D+01 MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.920624 7 N s 180 4.266355 7 N s 188 -3.751633 7 N s 176 -3.548781 7 N s 68 3.268585 3 N s 155 3.121051 6 N s 151 2.586735 6 N s 201 -2.206338 7 N dyy 203 -2.144695 7 N dzz 175 2.112488 7 N s Vector 230 Occ=0.000000D+00 E= 5.117876D+01 MO Center= 7.6D-01, 5.4D-02, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.280051 6 N s 184 -6.924733 7 N s 188 5.271992 7 N s 159 -4.906511 6 N s 68 3.891243 3 N s 147 -3.243655 6 N s 151 3.167644 6 N s 180 -2.740292 7 N s 176 2.657223 7 N s 101 2.636003 4 C s Vector 231 Occ=0.000000D+00 E= 5.133931D+01 MO Center= -4.3D-01, 2.8D-01, -6.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.097146 3 N s 155 -4.364443 6 N s 64 4.141707 3 N s 159 3.928661 6 N s 60 -3.859606 3 N s 82 -2.911756 3 N dxx 72 -2.858132 3 N s 85 -2.733640 3 N dyy 87 -2.545412 3 N dzz 151 -2.529274 6 N s Vector 232 Occ=0.000000D+00 E= 6.707035D+01 MO Center= -5.8D-01, 6.1D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.723390 5 O s 122 3.977548 5 O s 39 3.614030 2 O s 35 3.361446 2 O s 118 -3.371208 5 O s 31 -2.737436 2 O s 117 2.109775 5 O s 43 -1.981445 2 O s 140 -1.985507 5 O dxx 145 -1.982139 5 O dzz Vector 233 Occ=0.000000D+00 E= 6.741747D+01 MO Center= -7.0D-01, -3.4D-01, -4.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.856663 2 O s 126 -5.875703 5 O s 35 3.974995 2 O s 31 -3.398888 2 O s 122 -3.054046 5 O s 184 -3.055434 7 N s 118 2.750656 5 O s 99 2.715457 4 C py 155 2.576024 6 N s 30 2.115924 2 O s center of mass -------------- x = -0.19923087 y = 0.11053950 z = 0.01503108 moments of inertia (a.u.) ------------------ 796.475198437016 -71.408879394633 -27.347254936234 -71.408879394633 249.311450499391 63.965899036177 -27.347254936234 63.965899036177 1025.835580284811 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.047740 5.145256 5.145256 -10.338253 1 0 1 0 -1.290609 -2.719380 -2.719380 4.148151 1 0 0 1 0.128844 -0.411777 -0.411777 0.952399 2 2 0 0 -25.446916 -80.656758 -80.656758 135.866600 2 1 1 0 2.253791 -18.197516 -18.197516 38.648824 2 1 0 1 -0.005610 -7.321677 -7.321677 14.637743 2 0 2 0 -33.173263 -221.685982 -221.685982 410.198701 2 0 1 1 0.343858 16.734668 16.734668 -33.125478 2 0 0 2 -30.203892 -17.726196 -17.726196 5.248499 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561930 -1.840587 0.155056 -0.001001 0.000650 0.001744 2 O -1.748863 -4.062083 0.185189 0.000343 -0.000772 -0.000779 3 N -1.893497 0.320265 -0.265726 0.000736 -0.001119 -0.001237 4 C -0.187898 2.351451 -0.200439 0.000266 0.000907 -0.001011 5 O -0.635136 4.570137 -0.465660 -0.000094 -0.000307 0.000531 6 N 2.043565 1.136443 0.261199 -0.000252 -0.000313 0.000607 7 N 1.816851 -1.468923 0.443999 0.000633 0.000320 -0.000226 8 H -0.510910 -5.354575 0.520148 -0.000375 0.000318 0.000016 9 H -3.778467 0.506023 -0.398341 -0.000303 0.000374 0.000644 10 H 3.753653 1.952591 0.270359 0.000047 -0.000058 -0.000290 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 13.86 | ---------------------------------------- | WALL | 0.01 | 13.87 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 21 -392.70905860 -3.3D-05 0.00053 0.00020 0.00619 0.01983 2234.2 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33293 0.00040 2 Stretch 1 3 1.36148 -0.00040 3 Stretch 1 7 1.28321 0.00053 4 Stretch 2 8 0.96352 -0.00047 5 Stretch 3 4 1.40397 0.00034 6 Stretch 3 9 1.00477 0.00029 7 Stretch 4 5 1.20589 -0.00034 8 Stretch 4 6 1.36655 0.00004 9 Stretch 6 7 1.38729 -0.00018 10 Stretch 6 10 1.00273 0.00001 11 Bend 1 2 8 107.93083 0.00003 12 Bend 1 3 4 107.83373 0.00012 13 Bend 1 3 9 127.40093 0.00006 14 Bend 1 7 6 103.22913 0.00000 15 Bend 2 1 3 119.92049 0.00008 16 Bend 2 1 7 126.58374 0.00002 17 Bend 3 1 7 113.48228 -0.00010 18 Bend 3 4 5 128.05044 -0.00001 19 Bend 3 4 6 101.51928 -0.00009 20 Bend 4 3 9 124.40390 -0.00019 21 Bend 4 6 7 113.91126 0.00007 22 Bend 4 6 10 125.31355 -0.00004 23 Bend 5 4 6 130.42706 0.00011 24 Bend 7 6 10 120.38145 -0.00004 25 Torsion 1 3 4 5 -179.26310 0.00017 26 Torsion 1 3 4 6 0.13386 0.00004 27 Torsion 1 7 6 4 -1.50131 -0.00007 28 Torsion 1 7 6 10 -174.67293 0.00000 29 Torsion 2 1 3 4 -179.89197 0.00017 30 Torsion 2 1 3 9 6.82677 0.00035 31 Torsion 2 1 7 6 -179.78549 -0.00018 32 Torsion 3 1 2 8 -179.55275 -0.00010 33 Torsion 3 1 7 6 1.56306 0.00010 34 Torsion 3 4 6 7 0.83294 0.00003 35 Torsion 3 4 6 10 173.61194 -0.00005 36 Torsion 4 3 1 7 -1.14134 -0.00009 37 Torsion 5 4 3 9 -5.73100 0.00001 38 Torsion 5 4 6 7 -179.79089 -0.00011 39 Torsion 5 4 6 10 -7.01190 -0.00019 40 Torsion 6 4 3 9 173.66596 -0.00012 41 Torsion 7 1 2 8 1.87434 0.00020 42 Torsion 7 1 3 9 -174.42260 0.00009 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 2235.4 Time prior to 1st pass: 2235.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7088229486 -6.95D+02 3.41D-04 1.70D-03 2242.3 d= 0,ls=0.0,diis 2 -392.7090884109 -2.65D-04 4.48D-05 4.58D-05 2249.2 d= 0,ls=0.0,diis 3 -392.7091003680 -1.20D-05 7.48D-06 1.63D-06 2256.1 d= 0,ls=0.0,diis 4 -392.7091007060 -3.38D-07 2.98D-06 9.81D-07 2263.1 Total DFT energy = -392.709100705978 One electron energy = -1134.670687775513 Coulomb energy = 488.999136372812 Exchange-Corr. energy = -49.824576552589 Nuclear repulsion energy = 302.787027249311 Numeric. integr. density = 51.999986662294 Total iterative time = 27.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970444D+01 MO Center= -9.3D-01, -2.1D+00, 1.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553998 2 O s 31 0.464392 2 O s 39 0.025259 2 O s Vector 2 Occ=2.000000D+00 E=-1.960238D+01 MO Center= -3.3D-01, 2.4D+00, -2.6D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553997 5 O s 118 0.464457 5 O s 126 0.029925 5 O s Vector 3 Occ=2.000000D+00 E=-1.482386D+01 MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560329 6 N s 147 0.458881 6 N s 155 0.039714 6 N s Vector 4 Occ=2.000000D+00 E=-1.481972D+01 MO Center= -1.0D+00, 1.7D-01, -1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560312 3 N s 60 0.458889 3 N s 68 0.038164 3 N s Vector 5 Occ=2.000000D+00 E=-1.479207D+01 MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560345 7 N s 176 0.458862 7 N s 184 0.041043 7 N s 188 -0.029126 7 N s Vector 6 Occ=2.000000D+00 E=-1.069546D+01 MO Center= -3.0D-01, -9.7D-01, 8.6D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566484 1 C s 2 0.453216 1 C s 10 0.069872 1 C s 6 0.028102 1 C s Vector 7 Occ=2.000000D+00 E=-1.069089D+01 MO Center= -9.9D-02, 1.2D+00, -1.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566501 4 C s 89 0.453285 4 C s 97 0.068673 4 C s 93 0.026715 4 C s Vector 8 Occ=2.000000D+00 E=-1.260607D+00 MO Center= -4.6D-01, -1.4D+00, 9.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.404293 2 O s 39 0.249784 2 O s 6 0.212141 1 C s 64 0.153719 3 N s 180 0.143123 7 N s 31 -0.138011 2 O s 151 0.129312 6 N s 10 0.099046 1 C s 93 0.091321 4 C s 2 -0.088585 1 C s Vector 9 Occ=2.000000D+00 E=-1.209681D+00 MO Center= -1.2D-01, 1.4D-01, -1.0D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.274378 2 O s 151 -0.231167 6 N s 122 -0.223330 5 O s 93 -0.209215 4 C s 39 0.198670 2 O s 126 -0.171901 5 O s 64 -0.164481 3 N s 180 -0.131038 7 N s 97 -0.095532 4 C s 31 -0.093719 2 O s Vector 10 Occ=2.000000D+00 E=-1.147547D+00 MO Center= -2.9D-02, 1.2D+00, -9.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.397208 5 O s 126 0.264538 5 O s 180 -0.198206 7 N s 151 -0.163424 6 N s 118 -0.136803 5 O s 35 0.125004 2 O s 93 0.115725 4 C s 95 0.113557 4 C py 91 0.096319 4 C py 6 -0.089135 1 C s Vector 11 Occ=2.000000D+00 E=-1.047876D+00 MO Center= -3.4D-01, 1.2D-01, -2.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.419627 3 N s 151 -0.235099 6 N s 68 0.183929 3 N s 180 -0.172354 7 N s 60 -0.144153 3 N s 155 -0.123865 6 N s 184 -0.097626 7 N s 59 -0.092869 3 N s 147 0.082871 6 N s 6 0.075674 1 C s Vector 12 Occ=2.000000D+00 E=-9.401994D-01 MO Center= 5.3D-01, 3.0D-03, 1.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.301191 6 N s 180 -0.297969 7 N s 6 -0.216329 1 C s 122 -0.139938 5 O s 155 0.138941 6 N s 93 0.135584 4 C s 184 -0.119883 7 N s 35 0.112420 2 O s 147 -0.101155 6 N s 176 0.100523 7 N s Vector 13 Occ=2.000000D+00 E=-7.754892D-01 MO Center= -2.0D-01, -3.9D-01, 3.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.212802 4 C s 37 -0.179338 2 O py 66 0.153983 3 N py 152 -0.140396 6 N px 6 -0.137602 1 C s 7 0.130299 1 C px 33 -0.120778 2 O py 41 -0.117927 2 O py 225 -0.116856 10 H s 151 -0.114616 6 N s Vector 14 Occ=2.000000D+00 E=-7.562502D-01 MO Center= -3.0D-01, -1.6D-01, 1.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.237559 1 C s 180 -0.167907 7 N s 65 0.156699 3 N px 93 0.152249 4 C s 215 -0.145554 9 H s 37 0.140784 2 O py 64 -0.139221 3 N s 152 -0.129421 6 N px 68 -0.114897 3 N s 153 0.114019 6 N py Vector 15 Occ=2.000000D+00 E=-6.633843D-01 MO Center= -2.9D-01, -4.3D-01, 3.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.197472 1 C py 66 -0.156345 3 N py 93 -0.149532 4 C s 182 0.147455 7 N py 153 -0.143680 6 N py 65 0.128838 3 N px 4 0.128022 1 C py 37 -0.128612 2 O py 126 0.123334 5 O s 215 -0.121173 9 H s Vector 16 Occ=2.000000D+00 E=-6.349798D-01 MO Center= -1.1D-01, -6.5D-01, 7.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.214583 2 O py 153 -0.162555 6 N py 66 0.145967 3 N py 33 0.144257 2 O py 41 0.142960 2 O py 205 -0.133902 8 H s 8 -0.125872 1 C py 93 0.114984 4 C s 94 -0.111144 4 C px 149 -0.106597 6 N py Vector 17 Occ=2.000000D+00 E=-6.003349D-01 MO Center= -1.7D-02, 2.6D-01, -3.1D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.194243 6 N px 65 0.179060 3 N px 225 0.140994 10 H s 94 -0.134918 4 C px 148 0.130365 6 N px 215 -0.129878 9 H s 9 -0.122292 1 C pz 61 0.119049 3 N px 96 -0.114595 4 C pz 156 0.101135 6 N px Vector 18 Occ=2.000000D+00 E=-5.923830D-01 MO Center= -7.5D-02, 5.5D-02, 2.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.145872 1 C pz 67 0.142606 3 N pz 94 -0.141148 4 C px 152 0.141720 6 N px 38 0.129216 2 O pz 65 0.128072 3 N px 154 0.125683 6 N pz 71 0.112995 3 N pz 183 0.112431 7 N pz 42 0.110899 2 O pz Vector 19 Occ=2.000000D+00 E=-5.334941D-01 MO Center= -5.0D-01, 7.6D-01, -1.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.265681 5 O s 124 0.252295 5 O py 36 0.221095 2 O px 122 0.206967 5 O s 120 0.178667 5 O py 95 -0.175402 4 C py 40 0.171755 2 O px 128 0.160627 5 O py 32 0.150766 2 O px 93 -0.146566 4 C s Vector 20 Occ=2.000000D+00 E=-5.118854D-01 MO Center= -4.1D-01, -4.6D-01, 5.3D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.297826 2 O pz 42 0.260377 2 O pz 34 0.199066 2 O pz 96 -0.179799 4 C pz 125 -0.143385 5 O pz 154 -0.129701 6 N pz 129 -0.122780 5 O pz 92 -0.113454 4 C pz 9 0.112686 1 C pz 158 -0.110410 6 N pz Vector 21 Occ=2.000000D+00 E=-5.111948D-01 MO Center= -4.5D-01, -3.0D-01, 1.5D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.271155 2 O px 40 0.212980 2 O px 39 -0.196759 2 O s 32 0.184699 2 O px 124 -0.179066 5 O py 126 -0.148423 5 O s 95 0.130225 4 C py 122 -0.130280 5 O s 35 -0.127039 2 O s 120 -0.127448 5 O py Vector 22 Occ=2.000000D+00 E=-4.296278D-01 MO Center= 2.0D-01, 4.1D-01, 1.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.225438 5 O pz 183 -0.216289 7 N pz 129 0.191015 5 O pz 154 -0.182930 6 N pz 187 -0.177823 7 N pz 38 0.158675 2 O pz 158 -0.154204 6 N pz 121 0.150973 5 O pz 42 0.145604 2 O pz 179 -0.139777 7 N pz Vector 23 Occ=2.000000D+00 E=-4.258469D-01 MO Center= 7.9D-01, -3.1D-01, 1.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.253131 7 N s 181 0.251772 7 N px 185 0.213333 7 N px 184 0.212260 7 N s 177 0.176895 7 N px 182 -0.172630 7 N py 186 -0.152239 7 N py 6 -0.141310 1 C s 123 0.137452 5 O px 151 -0.128247 6 N s Vector 24 Occ=2.000000D+00 E=-3.944911D-01 MO Center= -5.3D-01, 9.2D-02, -5.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.324025 3 N pz 71 0.298101 3 N pz 63 0.208168 3 N pz 38 -0.174517 2 O pz 154 -0.173977 6 N pz 42 -0.163830 2 O pz 158 -0.159808 6 N pz 125 -0.132503 5 O pz 34 -0.116734 2 O pz 129 -0.114974 5 O pz Vector 25 Occ=2.000000D+00 E=-3.571810D-01 MO Center= -1.2D-01, 1.6D+00, -1.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.363361 5 O px 127 0.330397 5 O px 119 0.246656 5 O px 184 -0.146916 7 N s 159 -0.144415 6 N s 112 0.143279 4 C dxy 66 0.127937 3 N py 182 0.108014 7 N py 153 -0.093777 6 N py 152 0.089704 6 N px Vector 26 Occ=2.000000D+00 E=-2.906695D-01 MO Center= 3.1D-01, 2.9D-01, 5.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.244861 6 N pz 154 0.236023 6 N pz 183 -0.228840 7 N pz 187 -0.225253 7 N pz 125 -0.214340 5 O pz 129 -0.198978 5 O pz 9 -0.164184 1 C pz 13 -0.155698 1 C pz 150 0.154126 6 N pz 179 -0.150728 7 N pz Vector 27 Occ=0.000000D+00 E=-1.150873D-02 MO Center= -6.8D-01, -2.3D+00, 1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.833067 4 C s 207 -1.715007 8 H s 188 1.540596 7 N s 16 -1.474298 1 C py 14 -1.421749 1 C s 72 1.233640 3 N s 217 -0.970646 9 H s 103 -0.605437 4 C py 73 -0.456318 3 N px 227 -0.449477 10 H s Vector 28 Occ=0.000000D+00 E= 6.617662D-03 MO Center= 2.8D-01, -4.0D-01, 8.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.602319 8 H s 227 -1.483370 10 H s 217 -1.320191 9 H s 16 1.079195 1 C py 188 1.001418 7 N s 160 0.696152 6 N px 161 0.527702 6 N py 226 -0.519639 10 H s 73 -0.483424 3 N px 130 0.455446 5 O s Vector 29 Occ=0.000000D+00 E= 1.167043D-02 MO Center= 1.9D-01, 4.5D-01, -1.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.184591 9 H s 227 -2.169862 10 H s 188 1.961378 7 N s 14 -1.611441 1 C s 101 1.530771 4 C s 160 1.534198 6 N px 73 1.516088 3 N px 159 -1.476693 6 N s 16 -0.957133 1 C py 216 0.755406 9 H s Vector 30 Occ=0.000000D+00 E= 4.173590D-02 MO Center= -2.8D-01, -3.9D-01, -1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.596913 1 C pz 104 0.978653 4 C pz 75 -0.681389 3 N pz 73 0.634143 3 N px 160 0.594074 6 N px 191 -0.433337 7 N pz 216 0.341930 9 H s 16 0.336135 1 C py 226 -0.335572 10 H s 72 0.319235 3 N s Vector 31 Occ=0.000000D+00 E= 5.156792D-02 MO Center= -9.9D-02, -3.4D-02, 9.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.379153 1 C s 101 5.035244 4 C s 72 -3.448333 3 N s 188 -3.130891 7 N s 97 1.904485 4 C s 10 1.867354 1 C s 217 -1.661442 9 H s 227 -1.583802 10 H s 159 -1.497330 6 N s 73 -1.439462 3 N px Vector 32 Occ=0.000000D+00 E= 5.984046D-02 MO Center= -1.2D+00, 8.3D-01, -1.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.667252 4 C s 103 -3.665061 4 C py 16 -2.958001 1 C py 159 -2.727901 6 N s 15 -2.416265 1 C px 72 -2.391901 3 N s 130 2.126277 5 O s 43 -2.089459 2 O s 207 -1.892262 8 H s 188 1.467413 7 N s Vector 33 Occ=0.000000D+00 E= 6.224873D-02 MO Center= 4.3D-01, -3.1D-01, 1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.929495 7 N s 15 -4.273423 1 C px 159 -2.741433 6 N s 16 2.133968 1 C py 72 -2.127707 3 N s 101 1.695166 4 C s 102 1.689732 4 C px 130 -1.602307 5 O s 217 -1.603799 9 H s 103 1.369958 4 C py Vector 34 Occ=0.000000D+00 E= 7.018736D-02 MO Center= 2.0D-01, -4.1D-01, 5.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.996712 4 C s 13 -0.675297 1 C pz 72 -0.578219 3 N s 191 0.551864 7 N pz 159 -0.529984 6 N s 14 0.432526 1 C s 187 0.371821 7 N pz 162 -0.329504 6 N pz 9 -0.326372 1 C pz 104 -0.323777 4 C pz Vector 35 Occ=0.000000D+00 E= 8.385896D-02 MO Center= -3.6D-01, 3.6D-01, -4.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.073144 1 C pz 104 -1.718618 4 C pz 160 -0.761858 6 N px 191 -0.752621 7 N pz 100 0.464996 4 C pz 159 0.437752 6 N s 226 0.407407 10 H s 75 -0.392224 3 N pz 46 -0.381701 2 O pz 162 0.382248 6 N pz Vector 36 Occ=0.000000D+00 E= 9.144011D-02 MO Center= -2.7D-01, 9.4D-01, -1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.872257 4 C pz 17 -0.986413 1 C pz 162 -0.768993 6 N pz 133 -0.661227 5 O pz 100 0.580399 4 C pz 75 -0.534056 3 N pz 191 0.524121 7 N pz 102 -0.375497 4 C px 13 0.312002 1 C pz 96 0.281769 4 C pz Vector 37 Occ=0.000000D+00 E= 9.648216D-02 MO Center= 2.2D-02, -8.0D-01, 6.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.259379 7 N s 72 6.684371 3 N s 14 5.306120 1 C s 159 4.669105 6 N s 16 -4.451939 1 C py 101 -3.858441 4 C s 207 -3.720273 8 H s 103 3.515285 4 C py 43 -3.058902 2 O s 102 2.917597 4 C px Vector 38 Occ=0.000000D+00 E= 1.089026D-01 MO Center= -1.4D-01, 9.5D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.532948 6 N s 14 8.375275 1 C s 101 -7.782993 4 C s 102 -6.497640 4 C px 72 -3.441414 3 N s 227 3.110873 10 H s 103 3.061416 4 C py 217 -3.030385 9 H s 188 -2.702714 7 N s 15 -2.363114 1 C px Vector 39 Occ=0.000000D+00 E= 1.179704D-01 MO Center= 8.4D-02, -9.9D-01, 1.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.134410 4 C s 14 -17.321172 1 C s 188 11.921500 7 N s 16 -10.622167 1 C py 159 -8.528486 6 N s 103 -7.763482 4 C py 207 -3.227979 8 H s 74 -2.774751 3 N py 190 2.728836 7 N py 161 2.630292 6 N py Vector 40 Occ=0.000000D+00 E= 1.365774D-01 MO Center= 2.1D-01, 1.7D-01, 1.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 1.541414 6 N s 75 1.221278 3 N pz 188 -1.209792 7 N s 162 -0.994376 6 N pz 161 -0.850198 6 N py 160 -0.819081 6 N px 97 -0.735670 4 C s 73 -0.551343 3 N px 191 -0.526392 7 N pz 190 -0.516407 7 N py Vector 41 Occ=0.000000D+00 E= 1.383835D-01 MO Center= -2.6D+00, 2.0D-01, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.650717 6 N s 14 9.531144 1 C s 101 -7.481836 4 C s 16 7.384391 1 C py 73 -6.319035 3 N px 188 -5.959274 7 N s 217 -5.017138 9 H s 72 -4.947326 3 N s 103 3.422955 4 C py 10 3.131109 1 C s Vector 42 Occ=0.000000D+00 E= 1.440484D-01 MO Center= 1.0D+00, 4.5D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.610022 7 N s 159 -6.919145 6 N s 14 6.876833 1 C s 161 5.278280 6 N py 101 -4.104442 4 C s 190 3.889703 7 N py 160 3.508667 6 N px 72 2.524975 3 N s 227 -2.428958 10 H s 74 1.858252 3 N py Vector 43 Occ=0.000000D+00 E= 1.530888D-01 MO Center= 1.7D+00, 5.2D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.013176 7 N s 159 -6.730914 6 N s 160 -4.395974 6 N px 190 4.130541 7 N py 227 3.451735 10 H s 73 -3.312928 3 N px 101 -3.011129 4 C s 161 2.477861 6 N py 97 -1.913666 4 C s 16 -1.822249 1 C py Vector 44 Occ=0.000000D+00 E= 1.725279D-01 MO Center= -4.0D-01, -1.2D+00, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.912827 4 C s 16 -12.239855 1 C py 14 -9.651251 1 C s 159 -6.681541 6 N s 10 5.251686 1 C s 103 -5.130517 4 C py 188 4.683806 7 N s 207 -4.041872 8 H s 190 3.684500 7 N py 160 -2.474748 6 N px Vector 45 Occ=0.000000D+00 E= 1.854197D-01 MO Center= 3.7D-01, -5.2D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.831704 4 C s 97 -3.315979 4 C s 15 -2.622783 1 C px 189 2.402103 7 N px 103 -2.388784 4 C py 188 -2.391933 7 N s 160 -2.141699 6 N px 72 -2.057051 3 N s 16 -2.037762 1 C py 43 -1.996342 2 O s Vector 46 Occ=0.000000D+00 E= 2.003136D-01 MO Center= -1.8D-01, 3.5D-01, 9.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.640994 4 C s 72 -4.738668 3 N s 16 -4.109261 1 C py 159 -4.062447 6 N s 14 -3.519601 1 C s 97 3.037386 4 C s 103 -2.681779 4 C py 75 -1.823612 3 N pz 104 1.753535 4 C pz 162 -1.526942 6 N pz Vector 47 Occ=0.000000D+00 E= 2.008829D-01 MO Center= 1.2D-01, 4.7D-02, -9.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.745283 4 C s 159 -6.512218 6 N s 72 -5.958522 3 N s 16 -5.559962 1 C py 14 -4.696955 1 C s 97 4.222509 4 C s 103 -4.081920 4 C py 188 1.942125 7 N s 162 1.708686 6 N pz 73 -1.599595 3 N px Vector 48 Occ=0.000000D+00 E= 2.078961D-01 MO Center= 6.4D-01, -8.2D-01, 1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.809004 7 N pz 162 -2.100993 6 N pz 101 1.821274 4 C s 16 -1.128637 1 C py 17 -1.076775 1 C pz 14 -1.043404 1 C s 75 0.883229 3 N pz 46 -0.694904 2 O pz 187 -0.581593 7 N pz 189 -0.557618 7 N px Vector 49 Occ=0.000000D+00 E= 2.181420D-01 MO Center= 1.3D-01, -1.1D+00, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.906969 1 C s 72 -8.793463 3 N s 16 6.107993 1 C py 188 -4.177726 7 N s 10 4.100457 1 C s 97 3.747699 4 C s 101 -3.565773 4 C s 206 2.984211 8 H s 159 -2.687931 6 N s 184 1.876540 7 N s Vector 50 Occ=0.000000D+00 E= 2.294467D-01 MO Center= -5.0D-01, 8.5D-02, -2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.020832 1 C s 74 5.358290 3 N py 16 5.319880 1 C py 15 -3.877767 1 C px 102 3.548841 4 C px 101 -3.184066 4 C s 190 -3.116573 7 N py 160 2.800757 6 N px 161 -2.354472 6 N py 159 -2.284648 6 N s Vector 51 Occ=0.000000D+00 E= 2.425561D-01 MO Center= -1.7D-01, -4.4D-01, -4.2D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.556532 6 N s 101 -11.260380 4 C s 14 8.301041 1 C s 72 -7.951546 3 N s 16 7.021414 1 C py 190 -6.249755 7 N py 188 -4.964705 7 N s 74 4.159807 3 N py 15 -3.885989 1 C px 43 -3.527795 2 O s Vector 52 Occ=0.000000D+00 E= 2.482876D-01 MO Center= -1.9D-01, -9.4D-01, 2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.905677 1 C s 101 -8.480639 4 C s 16 8.359080 1 C py 72 -5.957735 3 N s 161 5.898689 6 N py 10 5.859823 1 C s 188 5.536579 7 N s 159 -3.221951 6 N s 73 -2.946623 3 N px 97 2.597792 4 C s Vector 53 Occ=0.000000D+00 E= 2.505380D-01 MO Center= -5.6D-01, -1.2D+00, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.015822 6 N s 17 2.856499 1 C pz 188 -2.565161 7 N s 161 -1.964001 6 N py 46 -1.912887 2 O pz 14 -1.664700 1 C s 191 -1.571846 7 N pz 75 -1.247170 3 N pz 16 -1.094614 1 C py 15 -0.937960 1 C px Vector 54 Occ=0.000000D+00 E= 2.701304D-01 MO Center= -5.0D-02, 2.5D-01, -1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.009573 1 C s 159 6.213642 6 N s 188 -5.914559 7 N s 73 -4.584167 3 N px 216 -4.142285 9 H s 226 -3.797509 10 H s 10 3.755537 1 C s 74 3.722197 3 N py 101 -2.874059 4 C s 97 2.408586 4 C s Vector 55 Occ=0.000000D+00 E= 2.823125D-01 MO Center= -4.2D-02, 2.7D-01, -4.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -11.027177 7 N s 14 10.267707 1 C s 101 -8.855961 4 C s 226 4.513605 10 H s 74 4.137585 3 N py 160 -4.149509 6 N px 73 4.076593 3 N px 43 -3.982588 2 O s 216 3.820087 9 H s 161 -3.654104 6 N py Vector 56 Occ=0.000000D+00 E= 2.935494D-01 MO Center= 2.9D-03, -4.1D-02, 3.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.217371 7 N s 72 -12.302423 3 N s 161 8.874551 6 N py 159 -8.394048 6 N s 216 6.217091 9 H s 73 5.418735 3 N px 190 4.965441 7 N py 101 -4.930851 4 C s 102 -4.777542 4 C px 14 4.133988 1 C s Vector 57 Occ=0.000000D+00 E= 3.040498D-01 MO Center= -5.9D-01, -4.4D-01, 1.0D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.454875 6 N s 188 -6.514329 7 N s 72 5.498146 3 N s 101 -4.307571 4 C s 160 -3.626724 6 N px 16 -2.782539 1 C py 45 -2.630577 2 O py 206 -2.344361 8 H s 130 -2.259250 5 O s 189 2.241434 7 N px Vector 58 Occ=0.000000D+00 E= 3.183415D-01 MO Center= 1.1D-01, 4.3D-01, 8.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.845035 7 N s 159 -15.968945 6 N s 190 8.752051 7 N py 101 -7.363418 4 C s 14 6.019757 1 C s 206 4.456308 8 H s 103 3.952980 4 C py 161 3.913175 6 N py 43 -3.734782 2 O s 97 -3.489059 4 C s Vector 59 Occ=0.000000D+00 E= 3.206000D-01 MO Center= -3.4D-01, 1.7D+00, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 3.007098 4 C pz 133 -2.463197 5 O pz 17 -2.288423 1 C pz 188 2.271917 7 N s 159 -1.889434 6 N s 162 -1.356218 6 N pz 190 1.258035 7 N py 46 1.217620 2 O pz 101 -1.223096 4 C s 14 1.106943 1 C s Vector 60 Occ=0.000000D+00 E= 3.342018D-01 MO Center= -1.5D-02, 6.7D-01, -5.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.490029 4 C s 14 14.405003 1 C s 188 -10.403630 7 N s 72 7.668509 3 N s 73 7.269435 3 N px 103 6.217198 4 C py 16 5.159258 1 C py 97 -4.526311 4 C s 216 3.787701 9 H s 160 3.422228 6 N px Vector 61 Occ=0.000000D+00 E= 3.393209D-01 MO Center= -8.4D-02, 1.4D+00, -9.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 30.634571 6 N s 188 -27.370093 7 N s 14 13.335012 1 C s 101 -13.286016 4 C s 190 -8.875157 7 N py 161 -7.271417 6 N py 103 6.755741 4 C py 97 -4.886140 4 C s 226 -4.332386 10 H s 160 4.035488 6 N px Vector 62 Occ=0.000000D+00 E= 3.472495D-01 MO Center= 1.1D-01, 1.2D+00, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 26.514811 6 N s 188 -19.998371 7 N s 14 14.022201 1 C s 101 -13.919228 4 C s 160 -8.444847 6 N px 103 7.284093 4 C py 161 -6.828386 6 N py 16 6.554925 1 C py 73 -6.479545 3 N px 190 -5.692824 7 N py Vector 63 Occ=0.000000D+00 E= 3.642367D-01 MO Center= 4.9D-02, 3.7D-01, -4.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 28.488243 6 N s 188 -22.629946 7 N s 101 -20.308645 4 C s 14 17.928138 1 C s 16 15.280572 1 C py 72 -11.523925 3 N s 190 -10.560858 7 N py 161 -8.894060 6 N py 103 7.809020 4 C py 130 6.968134 5 O s Vector 64 Occ=0.000000D+00 E= 3.759181D-01 MO Center= -3.3D-01, -1.1D+00, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -13.882236 7 N s 43 12.696995 2 O s 101 -8.733469 4 C s 159 7.974096 6 N s 16 5.741635 1 C py 97 -5.737974 4 C s 160 -5.427278 6 N px 74 3.959452 3 N py 161 -3.601162 6 N py 14 3.260509 1 C s Vector 65 Occ=0.000000D+00 E= 3.860793D-01 MO Center= -7.5D-02, -4.2D-01, 8.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.539010 4 C s 16 -9.976603 1 C py 188 8.440588 7 N s 159 -8.222230 6 N s 14 -7.483718 1 C s 160 -6.905932 6 N px 190 6.261353 7 N py 103 -5.666577 4 C py 43 -5.635916 2 O s 10 5.354211 1 C s Vector 66 Occ=0.000000D+00 E= 4.034345D-01 MO Center= -6.2D-01, 1.2D+00, -1.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.010746 5 O s 188 -9.902791 7 N s 74 -6.484878 3 N py 161 -5.024223 6 N py 159 4.590094 6 N s 97 -4.314610 4 C s 132 -4.239261 5 O py 190 -3.102874 7 N py 101 -3.068574 4 C s 45 -3.008984 2 O py Vector 67 Occ=0.000000D+00 E= 4.758678D-01 MO Center= -5.0D-01, -3.7D-02, -1.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.130001 6 N s 101 -7.605656 4 C s 216 -6.437713 9 H s 73 -5.187822 3 N px 16 4.956781 1 C py 188 -4.319229 7 N s 130 4.055064 5 O s 14 3.879779 1 C s 12 3.381384 1 C py 43 3.159587 2 O s Vector 68 Occ=0.000000D+00 E= 5.049188D-01 MO Center= 1.1D-02, 3.8D-01, -2.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.746067 6 N s 188 -12.945478 7 N s 97 -11.539620 4 C s 101 -10.055413 4 C s 14 7.903024 1 C s 10 7.548273 1 C s 190 -5.420841 7 N py 130 4.503240 5 O s 226 -3.947206 10 H s 74 3.893053 3 N py Vector 69 Occ=0.000000D+00 E= 5.217342D-01 MO Center= -2.2D-01, -6.3D-01, 6.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.528238 6 N s 10 5.661113 1 C s 97 -4.663650 4 C s 188 -4.160075 7 N s 206 -3.388702 8 H s 16 -3.001885 1 C py 130 2.458963 5 O s 101 2.429439 4 C s 190 -2.314857 7 N py 43 -2.258536 2 O s Vector 70 Occ=0.000000D+00 E= 5.417798D-01 MO Center= -1.9D-01, -8.6D-02, -4.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.696622 4 C s 188 3.863351 7 N s 159 -3.704119 6 N s 72 -3.403515 3 N s 73 -2.047425 3 N px 101 1.804290 4 C s 190 1.717908 7 N py 13 -1.457386 1 C pz 68 -1.312107 3 N s 161 1.292202 6 N py Vector 71 Occ=0.000000D+00 E= 5.588746D-01 MO Center= 5.0D-02, -6.9D-01, 1.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 19.650400 1 C s 97 12.876862 4 C s 14 6.020575 1 C s 101 5.885577 4 C s 72 -5.289980 3 N s 6 -5.113999 1 C s 188 -4.947642 7 N s 73 -4.494367 3 N px 43 -4.446362 2 O s 184 -4.293959 7 N s Vector 72 Occ=0.000000D+00 E= 5.795970D-01 MO Center= -3.4D-01, -1.3D+00, 2.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -12.615746 3 N s 10 11.781213 1 C s 14 9.410305 1 C s 68 -6.094060 3 N s 16 5.755215 1 C py 206 5.595360 8 H s 74 4.667287 3 N py 12 4.564600 1 C py 97 3.920184 4 C s 216 3.702353 9 H s Vector 73 Occ=0.000000D+00 E= 6.010395D-01 MO Center= -2.8D-01, 8.8D-02, -2.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.884801 7 N s 10 -2.949200 1 C s 159 -2.909759 6 N s 14 -2.811344 1 C s 72 2.051302 3 N s 101 1.953776 4 C s 100 -1.744972 4 C pz 16 -1.723503 1 C py 190 1.659731 7 N py 97 1.609365 4 C s Vector 74 Occ=0.000000D+00 E= 6.075546D-01 MO Center= 5.7D-01, -3.8D-02, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.030212 7 N s 72 8.686173 3 N s 68 6.709034 3 N s 14 -6.436688 1 C s 16 -5.337098 1 C py 99 5.317525 4 C py 159 -5.037285 6 N s 130 -4.974790 5 O s 190 4.961338 7 N py 226 -4.586531 10 H s Vector 75 Occ=0.000000D+00 E= 6.286074D-01 MO Center= -1.8D-01, -6.7D-01, 1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.779063 4 C s 159 -2.564615 6 N s 188 2.420181 7 N s 10 -1.679435 1 C s 160 1.335459 6 N px 13 -1.323632 1 C pz 101 1.235342 4 C s 28 0.950086 1 C dyz 14 -0.882329 1 C s 75 0.857687 3 N pz Vector 76 Occ=0.000000D+00 E= 6.312848D-01 MO Center= -8.0D-03, -3.2D-01, 9.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.918755 4 C s 159 -9.829181 6 N s 188 8.971712 7 N s 10 -8.333378 1 C s 99 -6.042275 4 C py 43 5.763398 2 O s 160 5.250399 6 N px 155 -5.091209 6 N s 68 -4.606470 3 N s 72 -4.541472 3 N s Vector 77 Occ=0.000000D+00 E= 6.588147D-01 MO Center= -2.5D-01, 8.5D-01, -9.2D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.876012 6 N s 216 7.438844 9 H s 72 -6.252221 3 N s 73 5.864679 3 N px 226 -5.760696 10 H s 102 -5.446016 4 C px 101 -4.557500 4 C s 161 4.401216 6 N py 10 -4.163392 1 C s 97 -3.978841 4 C s Vector 78 Occ=0.000000D+00 E= 6.629877D-01 MO Center= 6.9D-02, -2.3D-01, 1.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.026233 4 C s 11 -6.244478 1 C px 72 -5.490867 3 N s 184 5.076965 7 N s 43 -3.107716 2 O s 188 3.063882 7 N s 93 -2.882879 4 C s 39 -2.724805 2 O s 189 -2.557037 7 N px 98 2.525177 4 C px Vector 79 Occ=0.000000D+00 E= 6.936748D-01 MO Center= -1.6D-01, -5.0D-01, 3.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -2.589241 6 N s 72 2.374830 3 N s 98 1.517998 4 C px 102 1.331780 4 C px 100 -1.258139 4 C pz 226 0.979630 10 H s 162 0.904633 6 N pz 26 0.880334 1 C dxz 14 -0.868338 1 C s 161 -0.852469 6 N py Vector 80 Occ=0.000000D+00 E= 7.224500D-01 MO Center= -5.7D-01, 5.1D-01, -3.4D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.698122 3 N s 155 -5.368729 6 N s 101 -4.489356 4 C s 73 4.356704 3 N px 12 -4.218451 1 C py 69 3.645142 3 N px 98 3.618319 4 C px 184 -3.467915 7 N s 10 -3.283273 1 C s 159 -3.165689 6 N s Vector 81 Occ=0.000000D+00 E= 7.261370D-01 MO Center= 1.6D-01, 4.4D-01, 3.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.178701 1 C py 101 2.055409 4 C s 14 -1.831787 1 C s 43 1.647009 2 O s 159 1.541821 6 N s 190 -1.434725 7 N py 160 1.406520 6 N px 155 1.325515 6 N s 189 -1.203143 7 N px 73 -1.176972 3 N px Vector 82 Occ=0.000000D+00 E= 7.328492D-01 MO Center= -1.5D-02, -4.1D-01, 5.1D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.349279 1 C s 101 -10.314272 4 C s 99 -7.112996 4 C py 130 5.168774 5 O s 72 -4.858420 3 N s 184 4.655113 7 N s 16 4.217331 1 C py 126 3.048929 5 O s 161 2.741676 6 N py 12 -2.694273 1 C py Vector 83 Occ=0.000000D+00 E= 7.348460D-01 MO Center= -2.3D-01, 1.2D+00, -2.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.895496 4 C s 101 7.333997 4 C s 130 -6.226927 5 O s 98 -5.165653 4 C px 10 5.137636 1 C s 99 3.968360 4 C py 160 -3.886883 6 N px 14 -3.523964 1 C s 72 -3.513080 3 N s 16 -3.354388 1 C py Vector 84 Occ=0.000000D+00 E= 7.724775D-01 MO Center= 1.1D-01, 5.2D-01, 1.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.999687 6 N s 155 -3.369360 6 N s 101 -2.802639 4 C s 68 -2.306337 3 N s 160 -2.304953 6 N px 188 2.028360 7 N s 11 -1.820704 1 C px 73 -1.341540 3 N px 98 -1.312055 4 C px 151 1.299528 6 N s Vector 85 Occ=0.000000D+00 E= 7.753400D-01 MO Center= 4.4D-01, 1.5D-01, -5.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.419282 6 N s 155 -6.162957 6 N s 101 -4.687910 4 C s 68 -3.773619 3 N s 72 -3.419392 3 N s 73 -3.143011 3 N px 160 -3.143255 6 N px 11 -3.070244 1 C px 188 2.515624 7 N s 98 -2.178269 4 C px Vector 86 Occ=0.000000D+00 E= 8.215910D-01 MO Center= 6.1D-01, 1.4D-01, 1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.355188 4 C s 188 10.215269 7 N s 159 -9.058102 6 N s 10 7.081719 1 C s 68 -6.671652 3 N s 43 -6.024765 2 O s 161 5.220416 6 N py 160 4.871585 6 N px 226 -4.744254 10 H s 156 3.588687 6 N px Vector 87 Occ=0.000000D+00 E= 8.313046D-01 MO Center= 1.2D-01, -8.7D-02, 3.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.663210 3 N s 72 -3.701720 3 N s 97 -2.894274 4 C s 160 -2.528372 6 N px 159 2.449899 6 N s 226 2.042265 10 H s 155 -1.881894 6 N s 10 -1.758867 1 C s 101 -1.680381 4 C s 184 -1.643757 7 N s Vector 88 Occ=0.000000D+00 E= 8.365563D-01 MO Center= -2.2D-01, 2.1D-02, -2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.062060 3 N s 72 -10.314295 3 N s 184 -7.514965 7 N s 188 6.652021 7 N s 73 -5.393142 3 N px 155 -5.048732 6 N s 160 -4.226616 6 N px 64 -3.198096 3 N s 226 3.081855 10 H s 216 -3.019845 9 H s Vector 89 Occ=0.000000D+00 E= 8.448113D-01 MO Center= 7.7D-01, -4.9D-01, 1.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.536217 6 N s 188 -18.094879 7 N s 10 10.418171 1 C s 14 9.928247 1 C s 101 -8.387616 4 C s 160 -5.330214 6 N px 155 -5.007356 6 N s 73 -3.645246 3 N px 99 3.069429 4 C py 216 -3.027468 9 H s Vector 90 Occ=0.000000D+00 E= 8.578105D-01 MO Center= 5.0D-01, -1.7D-01, 6.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.045087 6 N s 188 -10.034312 7 N s 101 -5.913126 4 C s 14 4.994398 1 C s 97 -4.057331 4 C s 68 4.021320 3 N s 155 -3.451739 6 N s 184 2.755962 7 N s 161 -2.614046 6 N py 190 -2.164604 7 N py Vector 91 Occ=0.000000D+00 E= 8.614177D-01 MO Center= -3.8D-01, -5.1D-01, 1.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.704986 7 N s 68 -7.830059 3 N s 101 7.710591 4 C s 10 7.091368 1 C s 184 -6.789291 7 N s 14 -6.694372 1 C s 159 -6.681197 6 N s 73 -4.870098 3 N px 12 4.530271 1 C py 16 -4.258197 1 C py Vector 92 Occ=0.000000D+00 E= 8.693422D-01 MO Center= -2.9D-01, -9.4D-01, 6.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.103975 1 C dxz 73 -0.904505 3 N px 160 -0.815945 6 N px 213 -0.731830 8 H pz 226 0.734193 10 H s 71 -0.641852 3 N pz 11 -0.636153 1 C px 191 0.628646 7 N pz 162 -0.610573 6 N pz 17 -0.569708 1 C pz Vector 93 Occ=0.000000D+00 E= 9.226711D-01 MO Center= 1.7D-01, -4.5D-01, 1.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 14.187067 6 N s 159 -10.548487 6 N s 101 9.058866 4 C s 16 -7.559318 1 C py 14 -7.421522 1 C s 43 -7.362669 2 O s 188 6.132576 7 N s 97 -5.885723 4 C s 184 -5.480038 7 N s 72 4.966059 3 N s Vector 94 Occ=0.000000D+00 E= 9.492776D-01 MO Center= -2.4D-01, -1.2D-01, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.862794 7 N s 10 -8.979285 1 C s 11 -6.363543 1 C px 68 6.112731 3 N s 155 -6.106356 6 N s 12 -5.200009 1 C py 43 -4.853793 2 O s 185 -3.995582 7 N px 188 -3.932663 7 N s 98 3.636599 4 C px Vector 95 Occ=0.000000D+00 E= 9.566996D-01 MO Center= 1.4D-01, -2.0D-01, 2.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.713193 7 N s 188 -4.026967 7 N s 155 -3.221411 6 N s 43 -3.107645 2 O s 11 -2.928907 1 C px 159 2.810954 6 N s 12 -2.586909 1 C py 97 -2.330194 4 C s 130 2.324525 5 O s 10 -2.214852 1 C s Vector 96 Occ=0.000000D+00 E= 9.704077D-01 MO Center= 6.7D-01, -1.4D-01, 1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.854456 6 N s 188 -17.814678 7 N s 155 -10.502492 6 N s 10 7.915060 1 C s 99 -7.623155 4 C py 14 7.331021 1 C s 101 -6.856874 4 C s 190 -6.691785 7 N py 130 6.400640 5 O s 68 -5.976402 3 N s Vector 97 Occ=0.000000D+00 E= 1.008689D+00 MO Center= -3.3D-01, -7.4D-01, 8.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.428373 7 N s 10 7.005937 1 C s 69 -5.553880 3 N px 97 5.151852 4 C s 68 -4.181874 3 N s 99 -3.973173 4 C py 39 -3.386725 2 O s 159 -3.294889 6 N s 11 3.150553 1 C px 155 -3.119122 6 N s Vector 98 Occ=0.000000D+00 E= 1.031008D+00 MO Center= -4.9D-02, 1.8D-01, 2.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.314086 1 C dyz 71 -1.205855 3 N pz 68 -1.082963 3 N s 156 1.047724 6 N px 158 -1.033963 6 N pz 10 0.826688 1 C s 115 0.787068 4 C dyz 97 0.689287 4 C s 39 -0.679815 2 O s 100 0.670652 4 C pz Vector 99 Occ=0.000000D+00 E= 1.064365D+00 MO Center= 1.9D-02, 1.1D-01, 2.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.637003 2 O s 101 -5.311571 4 C s 97 -4.648510 4 C s 126 -4.487132 5 O s 99 4.378877 4 C py 39 -4.325600 2 O s 16 3.488688 1 C py 155 3.128188 6 N s 93 3.083979 4 C s 14 3.016098 1 C s Vector 100 Occ=0.000000D+00 E= 1.071922D+00 MO Center= -9.4D-02, 5.2D-01, -2.9D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.944120 5 O s 99 -5.753068 4 C py 43 5.344013 2 O s 126 3.267421 5 O s 188 -3.237784 7 N s 128 -3.051186 5 O py 160 2.739367 6 N px 12 2.513942 1 C py 68 -2.519304 3 N s 226 -2.401257 10 H s Vector 101 Occ=0.000000D+00 E= 1.091004D+00 MO Center= -4.1D-01, -7.1D-03, -3.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.613048 7 N s 188 4.279223 7 N s 159 -3.825510 6 N s 97 3.609717 4 C s 11 -3.409242 1 C px 68 -3.248637 3 N s 156 3.083976 6 N px 101 2.982447 4 C s 99 -2.695023 4 C py 185 -2.315422 7 N px Vector 102 Occ=0.000000D+00 E= 1.100403D+00 MO Center= -6.8D-01, -6.8D-01, -7.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.555846 7 N s 101 7.223580 4 C s 159 -6.837859 6 N s 184 6.455320 7 N s 43 -5.368863 2 O s 14 -5.332504 1 C s 16 -4.964194 1 C py 11 -4.591478 1 C px 68 -3.953084 3 N s 156 3.587609 6 N px Vector 103 Occ=0.000000D+00 E= 1.113759D+00 MO Center= -4.7D-01, -3.9D-01, -3.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.081500 7 N s 10 -7.020367 1 C s 101 -5.077942 4 C s 97 4.657371 4 C s 69 4.528218 3 N px 14 4.246304 1 C s 16 3.672747 1 C py 185 -2.790794 7 N px 188 -2.782546 7 N s 103 2.654317 4 C py Vector 104 Occ=0.000000D+00 E= 1.152586D+00 MO Center= -7.5D-01, -1.3D+00, 8.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.868032 2 O pz 71 1.365396 3 N pz 17 1.248313 1 C pz 46 -1.173192 2 O pz 188 1.019730 7 N s 115 0.973186 4 C dyz 159 -0.838812 6 N s 100 -0.826184 4 C pz 26 0.765111 1 C dxz 101 0.712651 4 C s Vector 105 Occ=0.000000D+00 E= 1.181786D+00 MO Center= -4.8D-01, 7.1D-01, -8.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.257573 2 O s 184 -6.605270 7 N s 11 4.688796 1 C px 126 4.202854 5 O s 130 -3.692776 5 O s 12 3.312337 1 C py 155 2.304536 6 N s 14 2.213028 1 C s 72 2.182250 3 N s 226 -2.049270 10 H s Vector 106 Occ=0.000000D+00 E= 1.200773D+00 MO Center= -3.6D-01, -1.3D-01, -2.4D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.382303 4 C s 68 -12.930674 3 N s 155 -8.782028 6 N s 184 7.854417 7 N s 11 -6.503619 1 C px 72 -5.606702 3 N s 99 -5.502149 4 C py 69 -4.945647 3 N px 156 4.370477 6 N px 12 3.432669 1 C py Vector 107 Occ=0.000000D+00 E= 1.216250D+00 MO Center= -8.9D-02, 1.0D+00, 6.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.978983 1 C s 184 -3.232974 7 N s 157 -2.537780 6 N py 6 -1.664685 1 C s 29 -1.445196 1 C dzz 74 1.442325 3 N py 12 1.383939 1 C py 129 1.309953 5 O pz 188 -1.255609 7 N s 99 1.217518 4 C py Vector 108 Occ=0.000000D+00 E= 1.224692D+00 MO Center= -1.4D-01, 1.0D+00, -2.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.176324 1 C s 68 -3.097943 3 N s 97 2.214021 4 C s 157 -2.058916 6 N py 188 -2.051507 7 N s 6 -1.828553 1 C s 29 -1.789538 1 C dzz 14 1.757434 1 C s 12 1.747825 1 C py 74 1.714213 3 N py Vector 109 Occ=0.000000D+00 E= 1.247169D+00 MO Center= 1.0D-01, 1.3D+00, -5.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.370035 7 N s 184 -2.780676 7 N s 14 -2.728374 1 C s 157 -2.640767 6 N py 68 2.529153 3 N s 101 2.528563 4 C s 10 -2.509241 1 C s 126 -2.373645 5 O s 159 -2.083553 6 N s 97 2.042028 4 C s Vector 110 Occ=0.000000D+00 E= 1.258680D+00 MO Center= 3.0D-03, 7.9D-01, -6.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.076186 4 C s 10 2.893588 1 C s 101 2.658906 4 C s 72 -2.497433 3 N s 126 -2.081146 5 O s 157 -2.014655 6 N py 188 1.821157 7 N s 127 -1.705953 5 O px 155 -1.691826 6 N s 12 1.582714 1 C py Vector 111 Occ=0.000000D+00 E= 1.306147D+00 MO Center= -5.8D-01, -9.5D-02, -5.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.596165 2 O s 126 -9.330330 5 O s 159 -8.895240 6 N s 97 8.000372 4 C s 12 7.770542 1 C py 188 7.446994 7 N s 184 -6.497799 7 N s 10 -5.928447 1 C s 11 5.872288 1 C px 155 5.290503 6 N s Vector 112 Occ=0.000000D+00 E= 1.332415D+00 MO Center= -6.7D-02, -1.2D-01, 4.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.442480 1 C s 97 -12.379863 4 C s 12 9.252549 1 C py 159 8.387841 6 N s 188 -7.620046 7 N s 39 6.921828 2 O s 68 -6.541082 3 N s 70 5.085704 3 N py 72 -4.664027 3 N s 157 4.213361 6 N py Vector 113 Occ=0.000000D+00 E= 1.357276D+00 MO Center= 8.9D-02, 5.2D-02, 3.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.890353 7 N s 157 5.379374 6 N py 10 4.911492 1 C s 99 -4.239400 4 C py 126 4.133001 5 O s 12 -3.544809 1 C py 98 -3.300100 4 C px 159 2.898428 6 N s 70 -2.878427 3 N py 43 -2.760752 2 O s Vector 114 Occ=0.000000D+00 E= 1.374065D+00 MO Center= 3.4D-01, 8.2D-02, 9.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.165811 7 N s 157 4.761855 6 N py 98 -3.953495 4 C px 12 -3.904176 1 C py 159 3.382990 6 N s 97 -2.888584 4 C s 70 -2.571911 3 N py 126 2.415042 5 O s 186 2.378281 7 N py 39 -2.210807 2 O s Vector 115 Occ=0.000000D+00 E= 1.417391D+00 MO Center= -2.0D-01, -1.5D+00, 1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.447213 1 C s 39 6.718080 2 O s 97 6.071012 4 C s 6 -4.907364 1 C s 11 4.155945 1 C px 101 4.094879 4 C s 184 -4.072355 7 N s 27 -3.926243 1 C dyy 24 -3.356973 1 C dxx 29 -3.156534 1 C dzz Vector 116 Occ=0.000000D+00 E= 1.430471D+00 MO Center= -4.2D-01, -9.3D-02, -1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.538311 1 C s 99 5.195023 4 C py 126 -4.683643 5 O s 97 3.314909 4 C s 68 3.006212 3 N s 130 -2.859703 5 O s 216 -2.692569 9 H s 43 -2.445200 2 O s 101 2.278236 4 C s 6 -2.166106 1 C s Vector 117 Occ=0.000000D+00 E= 1.437563D+00 MO Center= -5.4D-02, 6.5D-01, -2.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 9.598199 4 C py 126 -8.038905 5 O s 97 7.008275 4 C s 10 6.960919 1 C s 155 6.468514 6 N s 130 -5.234232 5 O s 69 4.854617 3 N px 68 4.518888 3 N s 184 -4.236540 7 N s 216 3.817172 9 H s Vector 118 Occ=0.000000D+00 E= 1.452456D+00 MO Center= -4.7D-01, 3.0D-01, 1.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.928236 1 C s 99 5.770060 4 C py 68 4.814314 3 N s 126 -4.489451 5 O s 216 -4.057710 9 H s 72 3.473708 3 N s 226 3.036397 10 H s 73 -2.765358 3 N px 130 -2.481773 5 O s 98 2.387689 4 C px Vector 119 Occ=0.000000D+00 E= 1.508442D+00 MO Center= -2.6D-01, 3.2D-01, -2.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.253688 5 O s 184 8.320081 7 N s 155 -8.248658 6 N s 99 -7.931265 4 C py 159 -6.395940 6 N s 98 3.471607 4 C px 157 3.148708 6 N py 12 -3.108800 1 C py 11 -2.793862 1 C px 128 -2.721596 5 O py Vector 120 Occ=0.000000D+00 E= 1.527369D+00 MO Center= 6.0D-02, -6.5D-02, 6.9D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.538527 4 C s 156 -4.522446 6 N px 101 4.158780 4 C s 93 -4.056404 4 C s 10 3.958803 1 C s 72 -3.791136 3 N s 98 -3.670112 4 C px 114 -3.287901 4 C dyy 111 -3.240863 4 C dxx 130 -2.972959 5 O s Vector 121 Occ=0.000000D+00 E= 1.559856D+00 MO Center= -1.4D-01, 5.3D-01, 5.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.000632 6 N s 126 6.698911 5 O s 101 5.417883 4 C s 70 5.362844 3 N py 97 5.127449 4 C s 188 4.996099 7 N s 93 -4.568559 4 C s 11 -4.538142 1 C px 39 -4.168377 2 O s 111 -3.768244 4 C dxx Vector 122 Occ=0.000000D+00 E= 1.573989D+00 MO Center= -3.8D-01, 2.8D-01, -4.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.689475 4 C s 159 -5.587928 6 N s 126 5.415420 5 O s 188 4.601275 7 N s 70 4.499183 3 N py 101 4.447316 4 C s 99 -3.904384 4 C py 14 -3.536897 1 C s 93 -3.541218 4 C s 155 -3.290665 6 N s Vector 123 Occ=0.000000D+00 E= 1.582296D+00 MO Center= -1.5D-01, -4.5D-01, 5.8D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.535267 4 C s 68 -12.046065 3 N s 10 11.064715 1 C s 99 -9.702650 4 C py 72 -9.510944 3 N s 69 -7.796783 3 N px 155 -6.755244 6 N s 156 5.978860 6 N px 14 5.514176 1 C s 126 4.437505 5 O s Vector 124 Occ=0.000000D+00 E= 1.586140D+00 MO Center= 2.3D-01, -1.6D-01, 3.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.297361 1 C s 72 -2.419698 3 N s 68 -2.248876 3 N s 97 1.978363 4 C s 200 1.603445 7 N dxz 11 -1.399873 1 C px 39 -1.324164 2 O s 14 1.315459 1 C s 26 1.198389 1 C dxz 159 -1.191390 6 N s Vector 125 Occ=0.000000D+00 E= 1.601511D+00 MO Center= 1.7D-01, 4.0D-01, -3.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.170216 4 C s 99 -7.999332 4 C py 156 7.039380 6 N px 126 6.859937 5 O s 155 -6.861202 6 N s 188 6.089966 7 N s 159 -5.890996 6 N s 10 -5.124866 1 C s 160 5.026222 6 N px 225 -4.961824 10 H s Vector 126 Occ=0.000000D+00 E= 1.646063D+00 MO Center= 7.9D-02, -6.3D-03, 4.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.076912 3 N s 155 -6.277276 6 N s 184 -5.670160 7 N s 69 5.007011 3 N px 11 3.918170 1 C px 156 3.931263 6 N px 126 -3.430944 5 O s 101 -3.210950 4 C s 215 3.029117 9 H s 64 -2.922670 3 N s Vector 127 Occ=0.000000D+00 E= 1.718402D+00 MO Center= 6.3D-01, 1.1D-01, 1.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 1.568687 7 N dyz 173 1.495603 6 N dyz 155 1.387445 6 N s 171 1.364412 6 N dxz 187 1.283649 7 N pz 99 1.223892 4 C py 184 -1.121783 7 N s 97 -1.019862 4 C s 158 -1.018329 6 N pz 126 -0.995081 5 O s Vector 128 Occ=0.000000D+00 E= 1.746989D+00 MO Center= -1.5D-01, 1.4D+00, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.276846 3 N s 12 -6.461922 1 C py 69 5.609860 3 N px 10 -4.274722 1 C s 39 -4.213593 2 O s 184 4.047755 7 N s 72 3.605711 3 N s 156 -3.408201 6 N px 155 3.133624 6 N s 97 -2.940228 4 C s Vector 129 Occ=0.000000D+00 E= 1.827685D+00 MO Center= 1.6D-01, 2.7D-01, 2.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.361712 3 N s 97 -7.959253 4 C s 10 -5.200644 1 C s 159 4.463243 6 N s 70 -3.232462 3 N py 184 3.084126 7 N s 155 3.005343 6 N s 98 -2.986969 4 C px 69 2.605142 3 N px 188 -2.580349 7 N s Vector 130 Occ=0.000000D+00 E= 1.849804D+00 MO Center= -4.9D-01, -2.4D-01, -2.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.800835 4 C s 155 -1.342125 6 N s 68 -1.335088 3 N s 55 1.187837 2 O dxz 113 -1.174763 4 C dxz 142 1.061614 5 O dxz 159 -0.799920 6 N s 57 -0.744988 2 O dyz 99 -0.730722 4 C py 71 -0.717080 3 N pz Vector 131 Occ=0.000000D+00 E= 1.885498D+00 MO Center= -2.4D-02, 4.9D-02, 2.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.060540 7 N s 10 -9.735503 1 C s 68 6.833438 3 N s 14 -5.932052 1 C s 69 5.348935 3 N px 101 4.944348 4 C s 11 -4.812516 1 C px 12 -4.129881 1 C py 72 4.004180 3 N s 97 -3.989036 4 C s Vector 132 Occ=0.000000D+00 E= 1.938285D+00 MO Center= 3.5D-01, -5.2D-01, 1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.815500 7 N s 155 -8.810322 6 N s 186 6.115372 7 N py 157 5.362539 6 N py 10 -4.956950 1 C s 99 -4.349097 4 C py 97 4.188803 4 C s 180 -3.703657 7 N s 68 -3.597733 3 N s 188 -3.568023 7 N s Vector 133 Occ=0.000000D+00 E= 1.958614D+00 MO Center= -1.1D-01, 1.2D-01, 2.8D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.091345 3 N s 155 4.802273 6 N s 87 -2.779172 3 N dzz 12 -2.681240 1 C py 72 -2.647792 3 N s 184 2.613127 7 N s 97 -2.279200 4 C s 215 -2.260943 9 H s 64 -2.169078 3 N s 27 -2.041989 1 C dyy Vector 134 Occ=0.000000D+00 E= 2.012475D+00 MO Center= 2.3D-01, -4.9D-02, 6.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -11.223739 7 N s 155 10.509937 6 N s 11 5.636093 1 C px 185 4.778798 7 N px 68 3.946496 3 N s 98 -3.105962 4 C px 156 -3.040907 6 N px 97 -2.384067 4 C s 10 2.303274 1 C s 188 -2.213724 7 N s Vector 135 Occ=0.000000D+00 E= 2.022053D+00 MO Center= -1.7D-01, -9.0D-02, 4.7D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 1.832173 6 N s 68 1.778678 3 N s 113 1.603460 4 C dxz 155 -1.580226 6 N s 26 -1.509014 1 C dxz 86 1.398589 3 N dyz 188 -1.242817 7 N s 173 -1.149608 6 N dyz 184 1.138209 7 N s 202 -1.116744 7 N dyz Vector 136 Occ=0.000000D+00 E= 2.036237D+00 MO Center= 3.3D-01, 9.3D-02, 8.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.794870 6 N s 159 -13.249888 6 N s 188 7.789873 7 N s 68 -6.702399 3 N s 101 5.532919 4 C s 72 4.921808 3 N s 14 -4.215623 1 C s 225 -3.959155 10 H s 161 3.687710 6 N py 160 3.562332 6 N px Vector 137 Occ=0.000000D+00 E= 2.050225D+00 MO Center= -4.6D-01, -9.7D-01, 3.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.709110 6 N s 159 -4.546763 6 N s 188 2.696795 7 N s 28 2.221965 1 C dyz 160 1.833503 6 N px 57 1.662327 2 O dyz 73 1.602454 3 N px 101 1.602042 4 C s 161 1.490080 6 N py 184 1.472959 7 N s Vector 138 Occ=0.000000D+00 E= 2.114191D+00 MO Center= 1.5D-01, -4.2D-01, 8.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.963952 3 N s 10 -4.837983 1 C s 99 3.644772 4 C py 157 -3.312457 6 N py 159 -3.012413 6 N s 186 -3.007747 7 N py 155 2.787266 6 N s 201 -2.693398 7 N dyy 184 2.665543 7 N s 185 -2.638981 7 N px Vector 139 Occ=0.000000D+00 E= 2.145305D+00 MO Center= -5.0D-03, 4.3D-02, 3.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.772960 9 H s 72 5.882280 3 N s 39 -5.401698 2 O s 159 5.231174 6 N s 188 -5.079720 7 N s 225 4.708037 10 H s 114 4.501949 4 C dyy 184 3.954903 7 N s 126 -3.848032 5 O s 82 -3.802437 3 N dxx Vector 140 Occ=0.000000D+00 E= 2.174774D+00 MO Center= -2.1D-01, -4.6D-01, 5.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.580101 2 O s 184 5.344268 7 N s 205 -4.451515 8 H s 114 4.427511 4 C dyy 225 3.509240 10 H s 68 3.351587 3 N s 40 3.171004 2 O px 27 -3.015702 1 C dyy 25 -2.836864 1 C dxy 155 -2.754868 6 N s Vector 141 Occ=0.000000D+00 E= 2.209364D+00 MO Center= 2.2D-01, -7.8D-01, 1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.880345 7 N s 188 -8.286925 7 N s 155 -6.439089 6 N s 159 4.312883 6 N s 25 3.919336 1 C dxy 68 -3.826876 3 N s 180 -3.688214 7 N s 14 3.541955 1 C s 203 -3.039503 7 N dzz 198 -2.951317 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.226546D+00 MO Center= -1.5D-01, 1.5D+00, -1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 2.816662 4 C dyz 144 2.040212 5 O dyz 184 -1.457716 7 N s 129 -1.329867 5 O pz 155 1.293695 6 N s 171 -0.930600 6 N dxz 159 -0.823312 6 N s 188 0.745540 7 N s 26 0.739860 1 C dxz 158 0.705271 6 N pz Vector 143 Occ=0.000000D+00 E= 2.244890D+00 MO Center= 3.4D-01, -1.6D-01, 9.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.629046 7 N s 184 -5.011759 7 N s 215 3.181001 9 H s 14 -3.060210 1 C s 130 -2.662002 5 O s 12 -2.604236 1 C py 43 -2.562477 2 O s 225 2.501429 10 H s 159 -2.329932 6 N s 99 2.250361 4 C py Vector 144 Occ=0.000000D+00 E= 2.386437D+00 MO Center= 1.4D-01, 5.1D-01, 6.6D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.068501 6 N s 188 -5.038976 7 N s 155 -4.931818 6 N s 225 -4.596084 10 H s 39 -4.170462 2 O s 72 -4.036813 3 N s 215 3.929334 9 H s 169 3.891908 6 N dxx 112 3.870120 4 C dxy 151 3.462829 6 N s Vector 145 Occ=0.000000D+00 E= 2.399203D+00 MO Center= -4.6D-01, -1.0D+00, 5.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 5.540915 8 H s 155 -4.338523 6 N s 159 4.198670 6 N s 39 -4.127711 2 O s 215 -4.046182 9 H s 68 -3.342647 3 N s 188 -3.201758 7 N s 69 -3.076569 3 N px 70 2.831758 3 N py 82 2.787256 3 N dxx Vector 146 Occ=0.000000D+00 E= 2.546803D+00 MO Center= -2.4D-01, -9.8D-01, 9.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.667898 2 O s 12 3.986340 1 C py 225 -3.993657 10 H s 41 3.375718 2 O py 156 2.775181 6 N px 157 2.603089 6 N py 11 2.517456 1 C px 6 -2.455333 1 C s 27 -2.445186 1 C dyy 40 2.381374 2 O px Vector 147 Occ=0.000000D+00 E= 2.597524D+00 MO Center= -4.2D-01, -1.2D+00, 8.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.132073 2 O s 25 -4.160319 1 C dxy 12 3.089722 1 C py 14 2.175331 1 C s 184 2.177486 7 N s 205 -2.181464 8 H s 41 2.061849 2 O py 24 -1.963193 1 C dxx 68 -1.803274 3 N s 6 -1.697288 1 C s Vector 148 Occ=0.000000D+00 E= 2.668292D+00 MO Center= 4.2D-02, 1.3D+00, -8.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.110828 4 C dxy 159 -3.766002 6 N s 188 2.994850 7 N s 25 2.946883 1 C dxy 126 2.723849 5 O s 14 -2.317933 1 C s 101 2.277830 4 C s 155 2.233262 6 N s 39 -2.103615 2 O s 172 -1.866805 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.714779D+00 MO Center= -2.5D-01, 1.9D+00, -2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.030894 5 O s 99 -7.403936 4 C py 128 -6.213949 5 O py 39 -6.087597 2 O s 184 5.041276 7 N s 93 -4.631093 4 C s 12 -4.573255 1 C py 155 -4.488896 6 N s 114 -4.120781 4 C dyy 97 -3.419173 4 C s Vector 150 Occ=0.000000D+00 E= 2.807981D+00 MO Center= -6.3D-01, -1.9D+00, 1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.566661 4 C s 68 -4.509735 3 N s 14 -4.375195 1 C s 16 -4.206584 1 C py 39 3.502300 2 O s 43 -3.442310 2 O s 10 2.920072 1 C s 188 2.896816 7 N s 72 2.453067 3 N s 159 -2.384017 6 N s Vector 151 Occ=0.000000D+00 E= 2.886288D+00 MO Center= -2.5D-01, -5.8D-01, 5.3D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.687887 1 C pz 5 -1.191110 1 C pz 160 -0.786498 6 N px 96 0.751410 4 C pz 226 0.647202 10 H s 73 -0.620512 3 N px 13 -0.608213 1 C pz 92 -0.537966 4 C pz 68 0.505143 3 N s 84 -0.500715 3 N dxz Vector 152 Occ=0.000000D+00 E= 2.910204D+00 MO Center= -1.8D-01, 7.7D-01, -6.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.708557 4 C pz 92 -1.161730 4 C pz 9 -0.788021 1 C pz 100 -0.776324 4 C pz 144 0.604022 5 O dyz 160 -0.541949 6 N px 5 0.534403 1 C pz 115 0.465950 4 C dyz 226 0.429190 10 H s 129 -0.405981 5 O pz Vector 153 Occ=0.000000D+00 E= 3.082385D+00 MO Center= 3.8D-02, 5.3D-01, -9.0D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.159167 7 N s 69 4.870654 3 N px 215 4.777257 9 H s 225 -4.647045 10 H s 156 3.997363 6 N px 159 -3.996824 6 N s 188 2.559639 7 N s 11 -2.495422 1 C px 72 2.317697 3 N s 14 -2.159187 1 C s Vector 154 Occ=0.000000D+00 E= 3.197005D+00 MO Center= -5.7D-01, 5.8D-01, -1.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.403191 5 O s 39 5.303267 2 O s 43 -3.262658 2 O s 99 -2.187441 4 C py 143 -2.182141 5 O dyy 140 -2.051165 5 O dxx 145 -2.039300 5 O dzz 130 -1.859952 5 O s 155 -1.754077 6 N s 184 -1.746731 7 N s Vector 155 Occ=0.000000D+00 E= 3.231181D+00 MO Center= -6.1D-01, -1.7D-01, -4.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.303779 5 O s 39 -7.064065 2 O s 12 -3.270243 1 C py 184 2.614921 7 N s 99 -2.474780 4 C py 159 2.428085 6 N s 188 -2.143238 7 N s 53 2.000287 2 O dxx 155 -1.953526 6 N s 69 1.918960 3 N px Vector 156 Occ=0.000000D+00 E= 3.248528D+00 MO Center= -2.1D-01, -2.0D-01, 2.7D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.881807 5 O s 69 -1.624327 3 N px 72 -1.519308 3 N s 99 -1.495254 4 C py 20 1.483610 1 C dxz 39 -1.314377 2 O s 155 -1.173584 6 N s 215 -1.140001 9 H s 114 1.107554 4 C dyy 14 1.066397 1 C s Vector 157 Occ=0.000000D+00 E= 3.277545D+00 MO Center= -2.8D-01, 1.4D-01, -8.2D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 3.275347 3 N px 39 3.155558 2 O s 72 3.037947 3 N s 99 3.027120 4 C py 184 -3.006812 7 N s 126 -2.911603 5 O s 155 2.700029 6 N s 114 -2.293200 4 C dyy 215 2.278929 9 H s 68 2.228389 3 N s Vector 158 Occ=0.000000D+00 E= 3.284264D+00 MO Center= -1.1D-01, 3.6D-01, -2.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.543196 7 N s 126 4.082302 5 O s 99 -3.806520 4 C py 39 -3.415851 2 O s 155 -3.310522 6 N s 72 -2.951284 3 N s 68 -2.803583 3 N s 156 2.680194 6 N px 225 -2.369783 10 H s 157 2.355683 6 N py Vector 159 Occ=0.000000D+00 E= 3.330189D+00 MO Center= -1.9D-01, 4.6D-01, -4.1D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.032290 7 N s 39 -1.753984 2 O s 155 -1.730692 6 N s 99 -1.628117 4 C py 126 1.511174 5 O s 107 1.346292 4 C dxz 157 1.332597 6 N py 11 -1.262685 1 C px 113 -1.169215 4 C dxz 68 -1.128924 3 N s Vector 160 Occ=0.000000D+00 E= 3.401153D+00 MO Center= -2.9D-01, 4.2D-01, -4.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.292035 4 C s 68 -3.922159 3 N s 155 -3.429303 6 N s 99 -3.335914 4 C py 184 3.212133 7 N s 10 -2.439643 1 C s 11 -2.096677 1 C px 130 1.584743 5 O s 159 -1.500385 6 N s 95 1.484725 4 C py Vector 161 Occ=0.000000D+00 E= 3.440706D+00 MO Center= -1.6D-01, 4.5D-01, -3.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.443230 1 C s 109 -1.435000 4 C dyz 184 -1.276706 7 N s 115 1.167663 4 C dyz 28 0.966147 1 C dyz 22 -0.948776 1 C dyz 126 -0.923389 5 O s 97 0.827610 4 C s 26 0.821174 1 C dxz 20 -0.623832 1 C dxz Vector 162 Occ=0.000000D+00 E= 3.447748D+00 MO Center= -1.3D-01, -4.1D-02, 1.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.283955 7 N s 10 3.935788 1 C s 126 -3.506566 5 O s 155 2.959242 6 N s 159 -1.969359 6 N s 39 1.915252 2 O s 11 1.839366 1 C px 99 1.731265 4 C py 12 1.635009 1 C py 101 1.626217 4 C s Vector 163 Occ=0.000000D+00 E= 3.465002D+00 MO Center= -2.7D-01, 2.3D-01, -3.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.569723 6 N s 97 -3.217573 4 C s 156 -2.474825 6 N px 10 -2.078643 1 C s 112 1.706056 4 C dxy 98 -1.688047 4 C px 225 1.661959 10 H s 39 -1.595175 2 O s 25 1.474104 1 C dxy 99 1.352978 4 C py Vector 164 Occ=0.000000D+00 E= 3.531693D+00 MO Center= -2.2D-01, 4.7D-01, -4.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.917483 3 N s 97 -2.788175 4 C s 112 -2.545146 4 C dxy 69 2.451482 3 N px 94 2.121842 4 C px 99 2.099307 4 C py 98 2.058653 4 C px 70 1.732538 3 N py 27 -1.609328 1 C dyy 72 1.490203 3 N s Vector 165 Occ=0.000000D+00 E= 3.574130D+00 MO Center= 1.0D-02, 1.5D-01, 1.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.985601 3 N s 155 3.885818 6 N s 69 3.320273 3 N px 10 -3.126898 1 C s 215 2.882266 9 H s 68 2.745415 3 N s 126 -2.663805 5 O s 99 2.319588 4 C py 112 -2.090708 4 C dxy 184 -2.004523 7 N s Vector 166 Occ=0.000000D+00 E= 3.619483D+00 MO Center= -1.7D-01, -3.2D-01, 4.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.202434 1 C s 97 -3.368189 4 C s 70 2.846471 3 N py 99 2.230771 4 C py 215 2.130944 9 H s 69 1.728958 3 N px 184 1.690598 7 N s 7 -1.572157 1 C px 72 1.421754 3 N s 12 1.374265 1 C py Vector 167 Occ=0.000000D+00 E= 3.663652D+00 MO Center= 1.9D-01, 1.2D-02, 7.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.626719 2 O s 184 -4.287677 7 N s 159 3.675909 6 N s 126 -3.192263 5 O s 188 -3.104896 7 N s 25 -2.995353 1 C dxy 10 2.919032 1 C s 155 2.884497 6 N s 12 2.856174 1 C py 185 2.021406 7 N px Vector 168 Occ=0.000000D+00 E= 3.677018D+00 MO Center= -4.6D-02, -3.7D-02, 2.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.775831 1 C s 184 -4.438065 7 N s 159 3.572811 6 N s 39 3.385889 2 O s 188 -3.369919 7 N s 126 -2.985833 5 O s 155 2.822072 6 N s 12 2.630830 1 C py 25 -2.124032 1 C dxy 185 1.910346 7 N px Vector 169 Occ=0.000000D+00 E= 3.703458D+00 MO Center= -2.7D-01, -7.8D-03, -1.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.332210 2 O s 10 -2.917470 1 C s 8 2.042855 1 C py 126 1.972586 5 O s 25 -1.793696 1 C dxy 97 -1.696966 4 C s 215 1.673348 9 H s 68 -1.596791 3 N s 95 -1.583525 4 C py 85 -1.379354 3 N dyy Vector 170 Occ=0.000000D+00 E= 3.756754D+00 MO Center= -2.8D-01, -2.6D+00, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.205770 8 H pz 213 -0.707899 8 H pz 26 0.588751 1 C dxz 184 -0.354523 7 N s 69 -0.317430 3 N px 17 -0.315138 1 C pz 46 0.316375 2 O pz 191 0.307417 7 N pz 57 0.299257 2 O dyz 28 -0.294246 1 C dyz Vector 171 Occ=0.000000D+00 E= 3.788647D+00 MO Center= -3.5D-01, 3.9D-01, -4.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 1.214552 6 N s 159 1.105379 6 N s 97 -1.090363 4 C s 184 -1.088908 7 N s 115 -0.803424 4 C dyz 39 0.797505 2 O s 220 -0.791030 9 H pz 25 -0.762711 1 C dxy 99 0.759704 4 C py 156 -0.762079 6 N px Vector 172 Occ=0.000000D+00 E= 3.832723D+00 MO Center= -1.6D-01, -6.3D-03, 4.1D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.974698 3 N s 97 -5.163773 4 C s 99 5.017744 4 C py 155 4.513000 6 N s 69 4.443726 3 N px 126 -4.342554 5 O s 10 -4.016782 1 C s 72 3.607145 3 N s 156 -2.700692 6 N px 12 -2.451334 1 C py Vector 173 Occ=0.000000D+00 E= 3.928300D+00 MO Center= 3.4D-01, 3.7D-01, 3.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.562625 7 N s 97 2.823688 4 C s 39 -2.769541 2 O s 10 -2.209687 1 C s 12 -2.203480 1 C py 188 2.023221 7 N s 111 -1.831219 4 C dxx 226 -1.686104 10 H s 93 -1.653226 4 C s 112 -1.644156 4 C dxy Vector 174 Occ=0.000000D+00 E= 3.960021D+00 MO Center= 1.0D+00, -1.3D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.031679 4 C s 99 -1.499303 4 C py 155 -1.342856 6 N s 126 1.171324 5 O s 156 1.096957 6 N px 183 -1.086515 7 N pz 184 1.028625 7 N s 157 0.948762 6 N py 225 -0.869129 10 H s 68 -0.864439 3 N s Vector 175 Occ=0.000000D+00 E= 4.037088D+00 MO Center= -3.4D-01, -1.7D+00, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.546298 3 N s 184 -3.201543 7 N s 155 2.926161 6 N s 99 2.254168 4 C py 11 2.050034 1 C px 12 -1.947855 1 C py 70 -1.955886 3 N py 188 -1.834468 7 N s 69 1.751522 3 N px 97 -1.588809 4 C s Vector 176 Occ=0.000000D+00 E= 4.052617D+00 MO Center= -7.4D-01, 1.8D-01, -6.1D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.783338 3 N s 71 1.359467 3 N pz 39 -1.116271 2 O s 67 -1.087528 3 N pz 73 1.024981 3 N px 216 1.028893 9 H s 12 -1.012156 1 C py 69 0.975305 3 N px 25 0.921520 1 C dxy 97 -0.874325 4 C s Vector 177 Occ=0.000000D+00 E= 4.066688D+00 MO Center= -1.2D-01, -1.9D-01, 2.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.668341 1 C dxy 39 -1.703752 2 O s 226 -1.610568 10 H s 10 1.572718 1 C s 156 1.347267 6 N px 216 1.258212 9 H s 155 -1.190575 6 N s 14 1.172702 1 C s 160 1.117282 6 N px 97 1.069259 4 C s Vector 178 Occ=0.000000D+00 E= 4.099885D+00 MO Center= 8.2D-01, 1.6D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.366706 3 N s 155 1.291192 6 N s 158 -1.243498 6 N pz 12 -1.207473 1 C py 156 -1.174920 6 N px 98 -1.149264 4 C px 39 -1.090383 2 O s 154 1.085630 6 N pz 99 0.994819 4 C py 97 -0.970124 4 C s Vector 179 Occ=0.000000D+00 E= 4.125144D+00 MO Center= 3.3D-01, 1.6D-01, 4.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.229416 7 N s 157 2.809241 6 N py 39 -2.301000 2 O s 98 -2.025575 4 C px 12 -2.001280 1 C py 70 -1.634950 3 N py 25 1.486372 1 C dxy 186 1.474386 7 N py 82 -1.208006 3 N dxx 188 1.210236 7 N s Vector 180 Occ=0.000000D+00 E= 4.174839D+00 MO Center= -4.5D-01, -9.7D-01, 6.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 3.806392 4 C py 68 3.771748 3 N s 184 -3.493635 7 N s 155 3.369458 6 N s 159 3.257158 6 N s 126 -3.095919 5 O s 97 -2.889140 4 C s 188 -2.584200 7 N s 72 2.030982 3 N s 11 1.875726 1 C px Vector 181 Occ=0.000000D+00 E= 4.220714D+00 MO Center= 4.4D-01, 1.7D-01, 7.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.888683 6 N s 68 3.359496 3 N s 184 2.237037 7 N s 93 -2.088014 4 C s 114 -2.012978 4 C dyy 69 1.997811 3 N px 156 -1.962601 6 N px 111 -1.937228 4 C dxx 101 1.869387 4 C s 159 -1.843121 6 N s Vector 182 Occ=0.000000D+00 E= 4.317381D+00 MO Center= -1.1D-01, -5.2D-01, 7.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.935170 3 N s 97 -3.335818 4 C s 69 2.675722 3 N px 70 -2.652392 3 N py 11 2.589820 1 C px 39 2.415036 2 O s 155 2.161628 6 N s 10 -2.106005 1 C s 72 2.018264 3 N s 98 -1.887233 4 C px Vector 183 Occ=0.000000D+00 E= 4.326583D+00 MO Center= -3.1D-01, 2.7D-01, -3.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.926806 4 C s 68 -4.237693 3 N s 69 -3.187746 3 N px 114 3.160992 4 C dyy 156 3.169745 6 N px 99 -2.812003 4 C py 155 -2.809520 6 N s 184 -2.083808 7 N s 11 1.733268 1 C px 39 1.490908 2 O s Vector 184 Occ=0.000000D+00 E= 4.868060D+00 MO Center= 6.4D-02, -2.1D-02, 4.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.339331 3 N dyz 167 0.917142 6 N dyz 86 -0.909620 3 N dyz 196 0.825873 7 N dyz 173 -0.781587 6 N dyz 194 0.704712 7 N dxz 202 -0.703528 7 N dyz 200 -0.504877 7 N dxz 184 -0.311511 7 N s 11 0.282094 1 C px Vector 185 Occ=0.000000D+00 E= 4.903463D+00 MO Center= 1.0D+00, 1.1D-01, 1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.183242 6 N dxz 194 1.038814 7 N dxz 167 -0.976907 6 N dyz 171 -0.879873 6 N dxz 200 -0.729128 7 N dxz 184 -0.715619 7 N s 173 0.660830 6 N dyz 155 -0.581913 6 N s 196 0.528734 7 N dyz 26 -0.460753 1 C dxz Vector 186 Occ=0.000000D+00 E= 4.914155D+00 MO Center= 6.3D-01, -5.7D-01, 1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.726708 7 N s 6 -3.214967 1 C s 24 -2.606399 1 C dxx 27 -2.097733 1 C dyy 185 -2.016117 7 N px 181 -1.932329 7 N px 68 -1.804664 3 N s 7 -1.719053 1 C px 198 1.702681 7 N dxx 10 1.528772 1 C s Vector 187 Occ=0.000000D+00 E= 4.950594D+00 MO Center= 6.6D-01, -6.4D-01, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.614000 7 N dyz 202 -1.233225 7 N dyz 194 -0.783804 7 N dxz 80 -0.635171 3 N dyz 86 0.595099 3 N dyz 200 0.555147 7 N dxz 28 0.541057 1 C dyz 187 -0.463623 7 N pz 158 0.437566 6 N pz 10 -0.424964 1 C s Vector 188 Occ=0.000000D+00 E= 4.977470D+00 MO Center= 5.8D-02, 1.0D-01, 2.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.213384 4 C s 10 3.172532 1 C s 155 2.616449 6 N s 184 -2.421054 7 N s 93 1.590773 4 C s 66 -1.378282 3 N py 95 -1.281949 4 C py 83 -1.195229 3 N dxy 39 -1.170755 2 O s 157 -1.174235 6 N py Vector 189 Occ=0.000000D+00 E= 4.997151D+00 MO Center= 2.6D-01, 3.0D-01, 4.9D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.466936 1 C s 167 1.238529 6 N dyz 173 -1.017052 6 N dyz 80 -0.987738 3 N dyz 97 -0.952120 4 C s 86 0.820929 3 N dyz 165 0.637084 6 N dxz 84 0.608682 3 N dxz 171 -0.602594 6 N dxz 26 -0.594602 1 C dxz Vector 190 Occ=0.000000D+00 E= 5.026484D+00 MO Center= -7.9D-01, -4.4D-02, -7.7D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.597210 3 N dxz 84 -1.448901 3 N dxz 68 -0.741529 3 N s 10 0.734835 1 C s 184 -0.664818 7 N s 80 -0.629631 3 N dyz 28 0.600196 1 C dyz 69 -0.558704 3 N px 86 0.559830 3 N dyz 115 -0.554988 4 C dyz Vector 191 Occ=0.000000D+00 E= 5.072062D+00 MO Center= 6.4D-01, 2.8D-02, 1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.370834 6 N dxz 171 -1.292220 6 N dxz 194 -1.044692 7 N dxz 200 1.047109 7 N dxz 10 0.848474 1 C s 68 -0.806560 3 N s 26 0.709245 1 C dxz 184 -0.655091 7 N s 78 0.541317 3 N dxz 80 0.534912 3 N dyz Vector 192 Occ=0.000000D+00 E= 5.091238D+00 MO Center= 1.6D-01, 3.5D-01, 2.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.227835 3 N s 184 3.864804 7 N s 97 -2.593844 4 C s 188 -2.433619 7 N s 10 -2.376802 1 C s 157 2.294252 6 N py 159 2.238322 6 N s 186 1.894868 7 N py 126 1.531474 5 O s 155 -1.458992 6 N s Vector 193 Occ=0.000000D+00 E= 5.109666D+00 MO Center= -7.9D-01, -1.6D+00, 7.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.352334 2 O pz 34 -1.096895 2 O pz 42 -0.865957 2 O pz 84 -0.752963 3 N dxz 155 -0.749638 6 N s 78 0.735483 3 N dxz 10 0.626448 1 C s 188 -0.492347 7 N s 184 -0.437516 7 N s 46 0.411338 2 O pz Vector 194 Occ=0.000000D+00 E= 5.121040D+00 MO Center= -1.1D-01, 3.3D-01, -2.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.715848 1 C s 184 -2.719004 7 N s 155 -1.923758 6 N s 215 1.637620 9 H s 65 1.197577 3 N px 25 1.130035 1 C dxy 82 -1.056053 3 N dxx 97 0.936620 4 C s 185 0.888317 7 N px 6 -0.838024 1 C s Vector 195 Occ=0.000000D+00 E= 5.154282D+00 MO Center= 6.7D-01, 1.4D-01, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.515831 3 N s 170 2.203713 6 N dxy 155 -2.015497 6 N s 157 -2.013091 6 N py 126 -1.792768 5 O s 101 -1.729460 4 C s 14 1.660933 1 C s 98 1.572631 4 C px 39 1.522835 2 O s 93 1.384198 4 C s Vector 196 Occ=0.000000D+00 E= 5.206022D+00 MO Center= -2.8D-01, 2.1D+00, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.476212 5 O pz 121 -1.193435 5 O pz 129 -0.880582 5 O pz 184 -0.511719 7 N s 133 0.506715 5 O pz 104 -0.476057 4 C pz 171 0.458964 6 N dxz 84 -0.383333 3 N dxz 165 -0.377683 6 N dxz 68 -0.333246 3 N s Vector 197 Occ=0.000000D+00 E= 5.228890D+00 MO Center= 1.8D-01, 3.3D-02, 5.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.713347 7 N s 68 2.237124 3 N s 126 1.948968 5 O s 12 -1.938118 1 C py 170 -1.884052 6 N dxy 185 -1.836506 7 N px 83 -1.554296 3 N dxy 199 -1.527865 7 N dxy 11 -1.416391 1 C px 6 -1.406977 1 C s Vector 198 Occ=0.000000D+00 E= 5.277836D+00 MO Center= 6.9D-01, -1.9D-01, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.867208 6 N s 184 -5.710141 7 N s 186 -2.385070 7 N py 39 1.947012 2 O s 12 1.916087 1 C py 159 -1.777569 6 N s 11 1.686384 1 C px 199 1.577465 7 N dxy 193 -1.313246 7 N dxy 97 -1.208352 4 C s Vector 199 Occ=0.000000D+00 E= 5.297319D+00 MO Center= -4.9D-01, -3.6D-02, -3.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.694501 6 N s 188 -3.473923 7 N s 101 -3.319980 4 C s 68 -3.105496 3 N s 155 -3.103428 6 N s 83 -2.979946 3 N dxy 14 2.860680 1 C s 99 -2.167784 4 C py 93 1.987473 4 C s 186 1.669084 7 N py Vector 200 Occ=0.000000D+00 E= 5.327976D+00 MO Center= 5.9D-01, 2.1D-01, 1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.320756 6 N s 184 -2.145278 7 N s 99 1.911291 4 C py 126 -1.444140 5 O s 156 -1.260649 6 N px 130 -1.042806 5 O s 170 -0.979462 6 N dxy 186 -0.966288 7 N py 98 -0.956890 4 C px 112 0.956935 4 C dxy Vector 201 Occ=0.000000D+00 E= 5.395757D+00 MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.142267 7 N s 10 2.106300 1 C s 159 1.631742 6 N s 14 1.373064 1 C s 216 -1.270733 9 H s 73 -1.173087 3 N px 6 -1.120755 1 C s 85 1.100852 3 N dyy 24 -1.090941 1 C dxx 11 1.079010 1 C px Vector 202 Occ=0.000000D+00 E= 5.594068D+00 MO Center= 7.9D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.549614 7 N s 155 -3.789901 6 N s 159 2.986978 6 N s 188 -2.676504 7 N s 25 2.657872 1 C dxy 180 -1.899642 7 N s 97 -1.772327 4 C s 101 -1.713266 4 C s 225 1.696534 10 H s 203 -1.463906 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.757427D+00 MO Center= -3.4D-02, 2.6D-01, 5.2D-04, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.716906 7 N s 159 -2.495686 6 N s 72 2.364514 3 N s 215 2.339311 9 H s 112 -2.287057 4 C dxy 65 1.755836 3 N px 225 -1.673542 10 H s 152 1.657567 6 N px 69 1.406337 3 N px 68 -1.388274 3 N s Vector 204 Occ=0.000000D+00 E= 5.794243D+00 MO Center= 2.9D-01, 1.9D-01, 5.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.023692 4 C s 114 -1.632619 4 C dyy 126 1.441394 5 O s 99 -1.417522 4 C py 156 1.374967 6 N px 12 1.206141 1 C py 82 1.186594 3 N dxx 226 -1.137384 10 H s 160 1.099841 6 N px 215 -1.079878 9 H s Vector 205 Occ=0.000000D+00 E= 5.801569D+00 MO Center= -3.2D-01, -8.7D-01, 6.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.310005 7 N s 112 2.200217 4 C dxy 68 -1.965442 3 N s 69 -1.727673 3 N px 10 1.662781 1 C s 12 1.560697 1 C py 159 1.547441 6 N s 72 -1.523451 3 N s 25 1.444735 1 C dxy 83 -1.431056 3 N dxy Vector 206 Occ=0.000000D+00 E= 5.963889D+00 MO Center= -1.8D-01, -5.9D-01, 6.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.524195 6 N s 27 -2.163127 1 C dyy 68 1.852902 3 N s 7 1.603372 1 C px 112 1.435971 4 C dxy 11 1.416624 1 C px 114 -1.411593 4 C dyy 184 -1.418085 7 N s 72 1.314205 3 N s 69 1.288718 3 N px Vector 207 Occ=0.000000D+00 E= 6.007187D+00 MO Center= -5.9D-02, 3.2D-01, -3.6D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.694976 3 N s 215 -3.504553 9 H s 225 3.010586 10 H s 155 -2.558943 6 N s 82 2.191137 3 N dxx 170 -1.844878 6 N dxy 159 1.778350 6 N s 72 -1.712499 3 N s 156 -1.618980 6 N px 221 -1.572292 9 H px Vector 208 Occ=0.000000D+00 E= 6.284524D+00 MO Center= -5.9D-01, -1.4D+00, 8.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.526701 1 C dxy 37 -2.001256 2 O py 8 -1.570902 1 C py 27 1.443278 1 C dyy 54 -1.358814 2 O dxy 7 -1.242247 1 C px 93 1.238825 4 C s 155 -1.235401 6 N s 101 -1.171244 4 C s 33 1.132845 2 O py Vector 209 Occ=0.000000D+00 E= 6.613752D+00 MO Center= -2.9D-01, 1.7D+00, -1.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.513950 4 C dyy 95 2.864714 4 C py 124 2.376470 5 O py 93 2.076024 4 C s 25 -1.777888 1 C dxy 143 -1.697025 5 O dyy 155 -1.688852 6 N s 126 -1.626580 5 O s 112 -1.518156 4 C dxy 128 1.477287 5 O py Vector 210 Occ=0.000000D+00 E= 6.841835D+00 MO Center= -4.2D-01, 1.7D+00, -2.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.699882 5 O dxz 142 -0.884536 5 O dxz 49 0.619437 2 O dxz 113 0.428508 4 C dxz 138 0.400116 5 O dyz 51 -0.385073 2 O dyz 55 -0.366101 2 O dxz 134 -0.247656 5 O dxx 57 0.231167 2 O dyz 144 -0.210243 5 O dyz Vector 211 Occ=0.000000D+00 E= 6.863894D+00 MO Center= -8.3D-01, -1.5D+00, 4.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.619528 2 O dxz 55 -0.980319 2 O dxz 136 -0.727049 5 O dxz 51 -0.616245 2 O dyz 142 0.389643 5 O dxz 57 0.386267 2 O dyz 26 0.341664 1 C dxz 52 0.304827 2 O dzz 28 -0.285603 1 C dyz 48 0.250120 2 O dxy Vector 212 Occ=0.000000D+00 E= 6.910515D+00 MO Center= -3.3D-01, 2.3D+00, -2.5D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.412270 4 C dyy 126 -0.993907 5 O s 134 -0.928342 5 O dxx 95 0.878111 4 C py 139 0.868973 5 O dzz 112 -0.862506 4 C dxy 93 0.674789 4 C s 99 0.674810 4 C py 124 0.653789 5 O py 159 0.656002 6 N s Vector 213 Occ=0.000000D+00 E= 6.930453D+00 MO Center= -9.1D-01, -2.0D+00, 9.4D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.798146 2 O dyz 57 -1.214559 2 O dyz 49 0.780348 2 O dxz 28 -0.631682 1 C dyz 55 -0.514443 2 O dxz 26 -0.441904 1 C dxz 42 -0.344776 2 O pz 84 0.252111 3 N dxz 215 0.197027 9 H s 48 -0.192995 2 O dxy Vector 214 Occ=0.000000D+00 E= 7.086800D+00 MO Center= -3.4D-01, 2.3D+00, -2.5D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.905151 5 O dyz 144 -1.416837 5 O dyz 115 -0.997083 4 C dyz 129 0.529749 5 O pz 135 -0.326149 5 O dxy 136 -0.322707 5 O dxz 171 0.268627 6 N dxz 139 -0.246333 5 O dzz 141 0.242212 5 O dxy 142 0.241812 5 O dxz Vector 215 Occ=0.000000D+00 E= 7.182786D+00 MO Center= -9.0D-01, -2.0D+00, 9.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.546540 2 O s 40 1.895180 2 O px 27 -1.659489 1 C dyy 205 -1.601453 8 H s 184 1.456864 7 N s 47 -1.066184 2 O dxx 25 1.044709 1 C dxy 6 -1.017802 1 C s 159 -0.986172 6 N s 58 -0.943662 2 O dzz Vector 216 Occ=0.000000D+00 E= 7.294670D+00 MO Center= -6.9D-01, -4.4D-01, -3.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.152382 2 O s 126 3.099527 5 O s 41 1.482469 2 O py 159 -1.463851 6 N s 128 -1.440479 5 O py 24 -1.363489 1 C dxx 111 -1.268238 4 C dxx 114 -1.274325 4 C dyy 6 -1.160149 1 C s 25 -1.125098 1 C dxy Vector 217 Occ=0.000000D+00 E= 7.308764D+00 MO Center= -3.3D-01, 2.4D+00, -2.5D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.655367 4 C dxy 135 -1.809462 5 O dxy 141 1.724279 5 O dxy 127 -1.001151 5 O px 184 -0.943692 7 N s 159 0.692519 6 N s 151 0.680452 6 N s 111 -0.616929 4 C dxx 39 -0.590929 2 O s 64 -0.586094 3 N s Vector 218 Occ=0.000000D+00 E= 7.361462D+00 MO Center= -5.9D-01, 2.4D-01, -8.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.954887 5 O s 39 5.465202 2 O s 99 2.752399 4 C py 114 2.669345 4 C dyy 12 2.559360 1 C py 128 2.540652 5 O py 184 -1.696109 7 N s 93 1.500043 4 C s 24 -1.461690 1 C dxx 6 -1.345754 1 C s Vector 219 Occ=0.000000D+00 E= 7.445697D+00 MO Center= -8.9D-01, -1.8D+00, 7.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.161130 7 N s 126 2.890482 5 O s 159 -2.721816 6 N s 101 2.577371 4 C s 41 -2.476161 2 O py 54 -2.270609 2 O dxy 11 -2.228622 1 C px 14 -2.220330 1 C s 184 2.074087 7 N s 48 1.972256 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.782490D+00 MO Center= -2.8D-01, -7.8D-01, 6.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.232643 1 C s 6 5.564880 1 C s 97 3.545324 4 C s 18 -3.078940 1 C dxx 23 -3.080164 1 C dzz 21 -3.044732 1 C dyy 24 -2.962550 1 C dxx 27 -2.931086 1 C dyy 29 -2.896390 1 C dzz 93 1.770483 4 C s Vector 221 Occ=0.000000D+00 E= 8.874485D+00 MO Center= -1.2D-01, 1.1D+00, -9.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.041437 4 C s 93 5.454799 4 C s 159 -3.580878 6 N s 114 -3.201241 4 C dyy 188 3.100118 7 N s 108 -3.056367 4 C dyy 110 -3.017467 4 C dzz 105 -2.987608 4 C dxx 116 -2.844469 4 C dzz 111 -2.789214 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273182D+01 MO Center= 1.0D+00, -2.2D-01, 1.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.207638 7 N s 155 -5.948005 6 N s 188 -5.051159 7 N s 180 4.934236 7 N s 159 4.486043 6 N s 151 -3.821921 6 N s 14 2.712087 1 C s 197 -2.513100 7 N dzz 192 -2.499570 7 N dxx 195 -2.440515 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281627D+01 MO Center= -9.8D-01, 1.7D-01, -1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.702073 3 N s 64 6.410569 3 N s 81 -3.275942 3 N dzz 79 -3.229431 3 N dyy 76 -3.200708 3 N dxx 82 -3.054897 3 N dxx 85 -2.962296 3 N dyy 87 -2.817481 3 N dzz 72 -1.999454 3 N s 60 -1.883591 3 N s Vector 224 Occ=0.000000D+00 E= 1.288326D+01 MO Center= 1.0D+00, 4.0D-02, 1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.341325 6 N s 151 5.227187 6 N s 180 4.590363 7 N s 184 3.897300 7 N s 166 -2.555719 6 N dyy 168 -2.512067 6 N dzz 163 -2.470777 6 N dxx 172 -2.186189 6 N dyy 169 -2.117086 6 N dxx 195 -2.124562 7 N dyy Vector 225 Occ=0.000000D+00 E= 1.767256D+01 MO Center= -8.6D-01, -1.6D+00, 5.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.178407 2 O s 39 6.151723 2 O s 47 -3.115368 2 O dxx 50 -3.107658 2 O dyy 52 -3.122567 2 O dzz 122 2.806206 5 O s 56 -2.640763 2 O dyy 58 -2.619713 2 O dzz 43 -2.601107 2 O s 53 -2.609138 2 O dxx Vector 226 Occ=0.000000D+00 E= 1.777570D+01 MO Center= -4.1D-01, 1.8D+00, -2.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.972604 5 O s 122 6.940910 5 O s 39 -3.225496 2 O s 137 -3.128824 5 O dyy 134 -3.107699 5 O dxx 139 -3.114556 5 O dzz 99 -3.024655 4 C py 140 -2.776780 5 O dxx 145 -2.762531 5 O dzz 155 -2.713859 6 N s Vector 227 Occ=0.000000D+00 E= 3.579191D+01 MO Center= -1.0D-01, 1.2D+00, -9.6D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.460566 4 C s 93 5.115096 4 C s 89 -4.527903 4 C s 159 -4.012696 6 N s 111 -3.372760 4 C dxx 116 -3.365565 4 C dzz 114 -3.271809 4 C dyy 188 3.228382 7 N s 110 -2.852733 4 C dzz 105 -2.760717 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.588021D+01 MO Center= -2.9D-01, -8.9D-01, 7.9D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.855031 1 C s 6 5.283770 1 C s 2 -4.539998 1 C s 97 3.393067 4 C s 29 -3.338592 1 C dzz 27 -3.242078 1 C dyy 24 -3.172729 1 C dxx 23 -2.864538 1 C dzz 18 -2.745134 1 C dxx 21 -2.731205 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.024760D+01 MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.937197 7 N s 180 4.265709 7 N s 188 -3.758374 7 N s 176 -3.550603 7 N s 68 3.291249 3 N s 155 3.112138 6 N s 151 2.573844 6 N s 201 -2.208943 7 N dyy 203 -2.148005 7 N dzz 175 2.113480 7 N s Vector 230 Occ=0.000000D+00 E= 5.118128D+01 MO Center= 7.5D-01, 5.1D-02, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.266352 6 N s 184 -6.919419 7 N s 188 5.265135 7 N s 159 -4.887110 6 N s 68 3.957105 3 N s 147 -3.228859 6 N s 151 3.148650 6 N s 180 -2.742795 7 N s 176 2.656605 7 N s 101 2.618465 4 C s Vector 231 Occ=0.000000D+00 E= 5.135482D+01 MO Center= -4.2D-01, 2.8D-01, -5.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.075720 3 N s 155 -4.448713 6 N s 64 4.115808 3 N s 159 4.000607 6 N s 60 -3.843310 3 N s 82 -2.910555 3 N dxx 72 -2.872050 3 N s 85 -2.726707 3 N dyy 151 -2.555977 6 N s 87 -2.540517 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.707150D+01 MO Center= -5.7D-01, 6.2D-01, -1.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.737087 5 O s 122 3.982417 5 O s 39 3.612502 2 O s 118 -3.376156 5 O s 35 3.353140 2 O s 31 -2.731445 2 O s 117 2.112844 5 O s 140 -1.989087 5 O dxx 145 -1.985457 5 O dzz 43 -1.975159 2 O s Vector 233 Occ=0.000000D+00 E= 6.741667D+01 MO Center= -7.0D-01, -3.5D-01, -4.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.861320 2 O s 126 -5.862631 5 O s 35 3.981208 2 O s 31 -3.403764 2 O s 122 -3.046784 5 O s 184 -3.055936 7 N s 118 2.744521 5 O s 99 2.711991 4 C py 155 2.575165 6 N s 30 2.118981 2 O s center of mass -------------- x = -0.19931323 y = 0.10970893 z = 0.01681621 moments of inertia (a.u.) ------------------ 796.206075341179 -71.601277074531 -26.314164961696 -71.601277074531 249.536565268864 65.739474622479 -26.314164961696 65.739474622479 1025.707054506796 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.046947 5.147367 5.147367 -10.341682 1 0 1 0 -1.291863 -2.700591 -2.700591 4.109319 1 0 0 1 0.126448 -0.453662 -0.453662 1.033772 2 2 0 0 -25.450234 -80.699704 -80.699704 135.949174 2 1 1 0 2.239636 -18.247785 -18.247785 38.735206 2 1 0 1 0.068409 -7.038464 -7.038464 14.145337 2 0 2 0 -33.166390 -221.609381 -221.609381 410.052372 2 0 1 1 0.448180 17.198066 17.198066 -33.947952 2 0 0 2 -30.206761 -17.738275 -17.738275 5.269790 Line search: step= 1.00 grad=-6.3D-05 hess= 2.1D-05 energy= -392.709101 mode=downhill new step= 1.49 predicted energy= -392.709106 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 22 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.29824917 -0.97433624 0.08737080 2 O 8.0000 -0.92551362 -2.14985757 0.10403242 3 N 7.0000 -1.00598103 0.17089049 -0.11663213 4 C 6.0000 -0.09924359 1.24319703 -0.10290051 5 O 8.0000 -0.33265468 2.41634884 -0.26305880 6 N 7.0000 1.08145860 0.59978144 0.13526580 7 N 7.0000 0.96147565 -0.77828870 0.22987339 8 H 1.0000 -0.26649704 -2.83486977 0.26075069 9 H 1.0000 -1.99988291 0.27143323 -0.21811830 10 H 1.0000 1.98409373 1.03594936 0.15106545 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.7979998288 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -10.3442025997 4.0899157090 1.0730959780 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 2266.8 Time prior to 1st pass: 2266.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7090392298 -6.96D+02 1.70D-04 4.06D-04 2273.8 d= 0,ls=0.0,diis 2 -392.7091026470 -6.34D-05 2.25D-05 1.12D-05 2280.5 d= 0,ls=0.0,diis 3 -392.7091054816 -2.83D-06 4.96D-06 1.36D-06 2287.4 d= 0,ls=0.0,diis 4 -392.7091055555 -7.39D-08 2.53D-06 1.02D-06 2294.5 Total DFT energy = -392.709105555487 One electron energy = -1134.693635825824 Coulomb energy = 489.011421035527 Exchange-Corr. energy = -49.824890593976 Nuclear repulsion energy = 302.797999828786 Numeric. integr. density = 51.999986723177 Total iterative time = 27.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970449D+01 MO Center= -9.3D-01, -2.1D+00, 1.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553998 2 O s 31 0.464392 2 O s 39 0.025264 2 O s Vector 2 Occ=2.000000D+00 E=-1.960224D+01 MO Center= -3.3D-01, 2.4D+00, -2.6D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553997 5 O s 118 0.464457 5 O s 126 0.029917 5 O s Vector 3 Occ=2.000000D+00 E=-1.482392D+01 MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560329 6 N s 147 0.458880 6 N s 155 0.039761 6 N s Vector 4 Occ=2.000000D+00 E=-1.481972D+01 MO Center= -1.0D+00, 1.7D-01, -1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560312 3 N s 60 0.458889 3 N s 68 0.038185 3 N s Vector 5 Occ=2.000000D+00 E=-1.479211D+01 MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560345 7 N s 176 0.458862 7 N s 184 0.041059 7 N s 188 -0.029130 7 N s Vector 6 Occ=2.000000D+00 E=-1.069552D+01 MO Center= -3.0D-01, -9.7D-01, 8.7D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566484 1 C s 2 0.453216 1 C s 10 0.069926 1 C s 6 0.028098 1 C s Vector 7 Occ=2.000000D+00 E=-1.069081D+01 MO Center= -9.9D-02, 1.2D+00, -1.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566502 4 C s 89 0.453285 4 C s 97 0.068653 4 C s 93 0.026717 4 C s Vector 8 Occ=2.000000D+00 E=-1.260700D+00 MO Center= -4.6D-01, -1.4D+00, 9.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.404301 2 O s 39 0.249944 2 O s 6 0.212146 1 C s 64 0.153649 3 N s 180 0.143261 7 N s 31 -0.138023 2 O s 151 0.129453 6 N s 10 0.099306 1 C s 93 0.091131 4 C s 2 -0.088605 1 C s Vector 9 Occ=2.000000D+00 E=-1.209691D+00 MO Center= -1.1D-01, 1.3D-01, -3.9D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.274565 2 O s 151 -0.231850 6 N s 122 -0.222209 5 O s 93 -0.208883 4 C s 39 0.198625 2 O s 126 -0.171284 5 O s 64 -0.164676 3 N s 180 -0.131671 7 N s 97 -0.095552 4 C s 31 -0.093774 2 O s Vector 10 Occ=2.000000D+00 E=-1.147414D+00 MO Center= -3.0D-02, 1.2D+00, -9.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.397810 5 O s 126 0.264919 5 O s 180 -0.198005 7 N s 151 -0.162828 6 N s 118 -0.137011 5 O s 35 0.124428 2 O s 93 0.116439 4 C s 95 0.113455 4 C py 91 0.096221 4 C py 124 -0.089492 5 O py Vector 11 Occ=2.000000D+00 E=-1.047899D+00 MO Center= -3.4D-01, 1.2D-01, -2.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.419859 3 N s 151 -0.234875 6 N s 68 0.183968 3 N s 180 -0.171970 7 N s 60 -0.144209 3 N s 155 -0.123964 6 N s 184 -0.097864 7 N s 59 -0.092905 3 N s 147 0.082816 6 N s 6 0.075824 1 C s Vector 12 Occ=2.000000D+00 E=-9.402998D-01 MO Center= 5.3D-01, 3.3D-03, 1.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.301157 6 N s 180 -0.297977 7 N s 6 -0.216220 1 C s 122 -0.140109 5 O s 155 0.138984 6 N s 93 0.135499 4 C s 184 -0.119826 7 N s 35 0.112410 2 O s 147 -0.101149 6 N s 176 0.100523 7 N s Vector 13 Occ=2.000000D+00 E=-7.754635D-01 MO Center= -2.0D-01, -3.9D-01, 4.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.212727 4 C s 37 -0.179581 2 O py 66 0.153848 3 N py 152 -0.140475 6 N px 6 -0.137757 1 C s 7 0.130370 1 C px 33 -0.120942 2 O py 41 -0.118074 2 O py 225 -0.116936 10 H s 151 -0.114477 6 N s Vector 14 Occ=2.000000D+00 E=-7.564060D-01 MO Center= -3.0D-01, -1.6D-01, 1.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.237544 1 C s 180 -0.167952 7 N s 65 0.156715 3 N px 93 0.152192 4 C s 215 -0.145786 9 H s 37 0.140674 2 O py 64 -0.139112 3 N s 152 -0.129420 6 N px 68 -0.115198 3 N s 153 0.114064 6 N py Vector 15 Occ=2.000000D+00 E=-6.635398D-01 MO Center= -2.8D-01, -4.2D-01, 3.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.197149 1 C py 66 -0.155857 3 N py 93 -0.149268 4 C s 182 0.147854 7 N py 153 -0.144284 6 N py 65 0.128829 3 N px 4 0.127793 1 C py 37 -0.127930 2 O py 126 0.123342 5 O s 215 -0.121489 9 H s Vector 16 Occ=2.000000D+00 E=-6.350512D-01 MO Center= -1.2D-01, -6.5D-01, 7.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.215066 2 O py 153 -0.162259 6 N py 66 0.146338 3 N py 33 0.144583 2 O py 41 0.143294 2 O py 205 -0.133926 8 H s 8 -0.126643 1 C py 93 0.115634 4 C s 94 -0.110672 4 C px 149 -0.106411 6 N py Vector 17 Occ=2.000000D+00 E=-5.997312D-01 MO Center= -1.9D-02, 2.6D-01, -1.8D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.195894 6 N px 65 0.181153 3 N px 225 0.141321 10 H s 94 -0.137456 4 C px 148 0.131379 6 N px 215 -0.129495 9 H s 9 -0.120963 1 C pz 61 0.120325 3 N px 96 -0.112426 4 C pz 156 0.102729 6 N px Vector 18 Occ=2.000000D+00 E=-5.930420D-01 MO Center= -7.5D-02, 5.1D-02, 2.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.147405 1 C pz 67 0.143846 3 N pz 94 -0.139408 4 C px 152 0.139242 6 N px 38 0.129343 2 O pz 154 0.127186 6 N pz 65 0.125329 3 N px 71 0.113838 3 N pz 183 0.113601 7 N pz 42 0.111055 2 O pz Vector 19 Occ=2.000000D+00 E=-5.334386D-01 MO Center= -5.0D-01, 7.4D-01, -1.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.265064 5 O s 124 0.251270 5 O py 36 0.222595 2 O px 122 0.206300 5 O s 120 0.177925 5 O py 95 -0.174692 4 C py 40 0.172905 2 O px 128 0.159948 5 O py 32 0.151791 2 O px 93 -0.146278 4 C s Vector 20 Occ=2.000000D+00 E=-5.119248D-01 MO Center= -4.1D-01, -4.6D-01, 2.8D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.294795 2 O pz 42 0.257483 2 O pz 34 0.197065 2 O pz 96 -0.177525 4 C pz 125 -0.138311 5 O pz 154 -0.126863 6 N pz 129 -0.118795 5 O pz 92 -0.112061 4 C pz 9 0.109765 1 C pz 158 -0.108029 6 N pz Vector 21 Occ=2.000000D+00 E=-5.111654D-01 MO Center= -4.5D-01, -2.9D-01, 2.2D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.267342 2 O px 40 0.210239 2 O px 39 -0.192189 2 O s 32 0.182070 2 O px 124 -0.175647 5 O py 126 -0.146769 5 O s 95 0.130423 4 C py 122 -0.129014 5 O s 120 -0.125075 5 O py 35 -0.124141 2 O s Vector 22 Occ=2.000000D+00 E=-4.296164D-01 MO Center= 2.1D-01, 4.1D-01, 7.8D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.224976 5 O pz 183 -0.214054 7 N pz 129 0.190640 5 O pz 154 -0.182455 6 N pz 187 -0.175911 7 N pz 38 0.157934 2 O pz 158 -0.153693 6 N pz 121 0.150666 5 O pz 42 0.144907 2 O pz 179 -0.138236 7 N pz Vector 23 Occ=2.000000D+00 E=-4.258136D-01 MO Center= 7.9D-01, -3.1D-01, 1.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.252405 7 N s 181 0.250260 7 N px 184 0.211576 7 N s 185 0.212084 7 N px 177 0.175882 7 N px 182 -0.171862 7 N py 186 -0.151636 7 N py 6 -0.140909 1 C s 123 0.138265 5 O px 151 -0.127665 6 N s Vector 24 Occ=2.000000D+00 E=-3.944690D-01 MO Center= -5.3D-01, 9.2D-02, -4.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.323790 3 N pz 71 0.297481 3 N pz 63 0.207995 3 N pz 38 -0.174971 2 O pz 154 -0.173959 6 N pz 42 -0.164189 2 O pz 158 -0.159661 6 N pz 125 -0.132765 5 O pz 34 -0.117035 2 O pz 129 -0.115112 5 O pz Vector 25 Occ=2.000000D+00 E=-3.570959D-01 MO Center= -1.2D-01, 1.6D+00, -1.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.363773 5 O px 127 0.330772 5 O px 119 0.246941 5 O px 184 -0.146856 7 N s 159 -0.144491 6 N s 112 0.143433 4 C dxy 66 0.127794 3 N py 182 0.107823 7 N py 153 -0.093582 6 N py 152 0.089573 6 N px Vector 26 Occ=2.000000D+00 E=-2.906605D-01 MO Center= 3.1D-01, 2.9D-01, 5.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.244806 6 N pz 154 0.235995 6 N pz 183 -0.228878 7 N pz 187 -0.225260 7 N pz 125 -0.214464 5 O pz 129 -0.199146 5 O pz 9 -0.164219 1 C pz 13 -0.155683 1 C pz 150 0.154097 6 N pz 179 -0.150743 7 N pz Vector 27 Occ=0.000000D+00 E=-1.149668D-02 MO Center= -6.8D-01, -2.3D+00, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.830417 4 C s 207 -1.715486 8 H s 188 1.540629 7 N s 16 -1.473445 1 C py 14 -1.420310 1 C s 72 1.233540 3 N s 217 -0.969993 9 H s 103 -0.604176 4 C py 73 -0.456649 3 N px 227 -0.449780 10 H s Vector 28 Occ=0.000000D+00 E= 6.621261D-03 MO Center= 2.9D-01, -4.0D-01, 8.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.602434 8 H s 227 -1.485806 10 H s 217 -1.318611 9 H s 16 1.080648 1 C py 188 1.007127 7 N s 160 0.698688 6 N px 161 0.530951 6 N py 226 -0.521536 10 H s 73 -0.481875 3 N px 130 0.455267 5 O s Vector 29 Occ=0.000000D+00 E= 1.166976D-02 MO Center= 1.8D-01, 4.5D-01, -1.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.190231 9 H s 227 -2.172361 10 H s 188 1.967911 7 N s 14 -1.612272 1 C s 160 1.543161 6 N px 73 1.528655 3 N px 101 1.530467 4 C s 159 -1.485173 6 N s 16 -0.957548 1 C py 216 0.764088 9 H s Vector 30 Occ=0.000000D+00 E= 4.181173D-02 MO Center= -2.9D-01, -3.9D-01, 2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.599434 1 C pz 104 0.981041 4 C pz 75 -0.695511 3 N pz 160 0.539904 6 N px 73 0.501827 3 N px 191 -0.437519 7 N pz 16 0.312990 1 C py 226 -0.301917 10 H s 216 0.257343 9 H s 46 -0.240617 2 O pz Vector 31 Occ=0.000000D+00 E= 5.159687D-02 MO Center= -9.2D-02, -4.1D-02, 5.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.391511 1 C s 101 5.041609 4 C s 72 -3.458215 3 N s 188 -3.138024 7 N s 97 1.905360 4 C s 10 1.878442 1 C s 217 -1.664972 9 H s 227 -1.582169 10 H s 159 -1.497520 6 N s 73 -1.456194 3 N px Vector 32 Occ=0.000000D+00 E= 5.983846D-02 MO Center= -1.2D+00, 8.1D-01, -1.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.681705 4 C s 103 -3.657267 4 C py 16 -2.947810 1 C py 159 -2.741292 6 N s 15 -2.446196 1 C px 72 -2.405448 3 N s 130 2.115466 5 O s 43 -2.091772 2 O s 207 -1.883430 8 H s 188 1.509187 7 N s Vector 33 Occ=0.000000D+00 E= 6.225123D-02 MO Center= 4.4D-01, -2.9D-01, 1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.916273 7 N s 15 -4.255394 1 C px 159 -2.729647 6 N s 16 2.152898 1 C py 72 -2.119109 3 N s 101 1.688025 4 C s 102 1.682366 4 C px 130 -1.621991 5 O s 217 -1.602656 9 H s 103 1.392713 4 C py Vector 34 Occ=0.000000D+00 E= 7.022198D-02 MO Center= 2.0D-01, -4.1D-01, 5.9D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.942728 4 C s 13 -0.676056 1 C pz 191 0.554201 7 N pz 72 -0.504032 3 N s 159 -0.495357 6 N s 187 0.372709 7 N pz 162 -0.332900 6 N pz 9 -0.327229 1 C pz 104 -0.327581 4 C pz 14 0.315472 1 C s Vector 35 Occ=0.000000D+00 E= 8.391225D-02 MO Center= -3.6D-01, 3.6D-01, -3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.083081 1 C pz 104 -1.722872 4 C pz 191 -0.755454 7 N pz 160 -0.712050 6 N px 100 0.463169 4 C pz 162 0.389582 6 N pz 46 -0.384626 2 O pz 75 -0.385178 3 N pz 226 0.382113 10 H s 159 0.316766 6 N s Vector 36 Occ=0.000000D+00 E= 9.150256D-02 MO Center= -2.7D-01, 9.5D-01, -1.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.870035 4 C pz 17 -0.982474 1 C pz 162 -0.763818 6 N pz 133 -0.658743 5 O pz 100 0.589321 4 C pz 75 -0.530948 3 N pz 191 0.518123 7 N pz 102 -0.394298 4 C px 13 0.313198 1 C pz 96 0.283757 4 C pz Vector 37 Occ=0.000000D+00 E= 9.648322D-02 MO Center= 2.4D-02, -8.0D-01, 5.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.285059 7 N s 72 6.667840 3 N s 14 5.323687 1 C s 159 4.704284 6 N s 16 -4.452947 1 C py 101 -3.868559 4 C s 207 -3.722116 8 H s 103 3.521864 4 C py 43 -3.056765 2 O s 102 2.906198 4 C px Vector 38 Occ=0.000000D+00 E= 1.089051D-01 MO Center= -1.4D-01, 9.5D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.529560 6 N s 14 8.356564 1 C s 101 -7.782245 4 C s 102 -6.508818 4 C px 72 -3.436367 3 N s 227 3.116338 10 H s 103 3.058007 4 C py 217 -3.024488 9 H s 188 -2.697522 7 N s 15 -2.355066 1 C px Vector 39 Occ=0.000000D+00 E= 1.179936D-01 MO Center= 8.6D-02, -9.9D-01, 1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.127663 4 C s 14 -17.312705 1 C s 188 11.933125 7 N s 16 -10.622607 1 C py 159 -8.536129 6 N s 103 -7.761430 4 C py 207 -3.229409 8 H s 74 -2.770532 3 N py 190 2.732414 7 N py 161 2.639834 6 N py Vector 40 Occ=0.000000D+00 E= 1.365698D-01 MO Center= 1.9D-01, 1.7D-01, 2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.355288 6 N s 188 -1.750169 7 N s 75 1.139267 3 N pz 161 -1.110853 6 N py 73 -1.080630 3 N px 160 -1.056714 6 N px 162 -0.994718 6 N pz 16 0.978977 1 C py 101 -0.929353 4 C s 190 -0.777663 7 N py Vector 41 Occ=0.000000D+00 E= 1.382901D-01 MO Center= -2.6D+00, 2.1D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.486335 1 C s 159 9.470646 6 N s 101 -7.414187 4 C s 16 7.302061 1 C py 73 -6.328224 3 N px 188 -5.789646 7 N s 217 -5.003047 9 H s 72 -4.938647 3 N s 103 3.379165 4 C py 10 3.143231 1 C s Vector 42 Occ=0.000000D+00 E= 1.439932D-01 MO Center= 1.0D+00, 4.5D-01, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.548898 7 N s 14 6.943610 1 C s 159 -6.851028 6 N s 161 5.261392 6 N py 101 -4.146594 4 C s 190 3.853762 7 N py 160 3.527940 6 N px 72 2.499035 3 N s 227 -2.443378 10 H s 74 1.859985 3 N py Vector 43 Occ=0.000000D+00 E= 1.530137D-01 MO Center= 1.7D+00, 5.1D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.081046 7 N s 159 -6.822879 6 N s 160 -4.383788 6 N px 190 4.172894 7 N py 227 3.443872 10 H s 73 -3.289463 3 N px 101 -2.958385 4 C s 161 2.500635 6 N py 97 -1.927015 4 C s 16 -1.896721 1 C py Vector 44 Occ=0.000000D+00 E= 1.724389D-01 MO Center= -4.0D-01, -1.2D+00, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.920192 4 C s 16 -12.239994 1 C py 14 -9.657411 1 C s 159 -6.696344 6 N s 10 5.242655 1 C s 103 -5.124184 4 C py 188 4.686441 7 N s 207 -4.040732 8 H s 190 3.687752 7 N py 160 -2.459220 6 N px Vector 45 Occ=0.000000D+00 E= 1.854113D-01 MO Center= 3.8D-01, -5.2D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.918036 4 C s 97 -3.315752 4 C s 15 -2.617188 1 C px 103 -2.419653 4 C py 189 2.410490 7 N px 188 -2.346550 7 N s 160 -2.156279 6 N px 16 -2.095040 1 C py 72 -2.055477 3 N s 43 -2.001225 2 O s Vector 46 Occ=0.000000D+00 E= 2.003971D-01 MO Center= -1.7D-01, 3.5D-01, 9.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.406157 4 C s 72 -4.401481 3 N s 16 -4.069959 1 C py 159 -3.946274 6 N s 14 -3.654788 1 C s 97 2.840568 4 C s 103 -2.616158 4 C py 75 -1.812261 3 N pz 104 1.778421 4 C pz 162 -1.564759 6 N pz Vector 47 Occ=0.000000D+00 E= 2.008461D-01 MO Center= 1.1D-01, 4.5D-02, -9.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.893340 4 C s 159 -6.583380 6 N s 72 -6.224393 3 N s 16 -5.567539 1 C py 14 -4.570281 1 C s 97 4.379763 4 C s 103 -4.110413 4 C py 188 1.946872 7 N s 73 -1.703038 3 N px 162 1.669590 6 N pz Vector 48 Occ=0.000000D+00 E= 2.079066D-01 MO Center= 6.4D-01, -8.2D-01, 1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.819156 7 N pz 162 -2.097007 6 N pz 101 1.756491 4 C s 17 -1.100458 1 C pz 16 -1.013495 1 C py 75 0.879624 3 N pz 14 -0.843448 1 C s 46 -0.695121 2 O pz 187 -0.583575 7 N pz 189 -0.534783 7 N px Vector 49 Occ=0.000000D+00 E= 2.181625D-01 MO Center= 1.2D-01, -1.1D+00, 2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.947123 1 C s 72 -8.786855 3 N s 16 6.160975 1 C py 188 -4.175032 7 N s 10 4.102533 1 C s 97 3.732322 4 C s 101 -3.628620 4 C s 206 2.982747 8 H s 159 -2.692178 6 N s 184 1.874657 7 N s Vector 50 Occ=0.000000D+00 E= 2.294236D-01 MO Center= -4.9D-01, 7.8D-02, -2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.931442 1 C s 74 5.351850 3 N py 16 5.298016 1 C py 15 -3.895912 1 C px 102 3.553111 4 C px 101 -3.174492 4 C s 190 -3.144951 7 N py 160 2.796459 6 N px 161 -2.368828 6 N py 159 -2.232730 6 N s Vector 51 Occ=0.000000D+00 E= 2.425572D-01 MO Center= -1.7D-01, -4.4D-01, 1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.653308 6 N s 101 -11.267270 4 C s 14 8.258643 1 C s 72 -7.939279 3 N s 16 7.004787 1 C py 190 -6.274441 7 N py 188 -5.031965 7 N s 74 4.148221 3 N py 15 -3.909410 1 C px 43 -3.532741 2 O s Vector 52 Occ=0.000000D+00 E= 2.483040D-01 MO Center= -1.9D-01, -9.4D-01, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.867408 1 C s 101 -8.449780 4 C s 16 8.329165 1 C py 72 -5.923855 3 N s 161 5.916993 6 N py 10 5.847388 1 C s 188 5.593330 7 N s 159 -3.328000 6 N s 73 -2.911487 3 N px 97 2.580286 4 C s Vector 53 Occ=0.000000D+00 E= 2.506054D-01 MO Center= -5.6D-01, -1.2D+00, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.917273 1 C pz 188 -2.290904 7 N s 14 -2.224560 1 C s 159 2.206041 6 N s 46 -1.902284 2 O pz 161 -1.833355 6 N py 191 -1.576840 7 N pz 16 -1.510146 1 C py 72 1.236749 3 N s 75 -1.214203 3 N pz Vector 54 Occ=0.000000D+00 E= 2.700478D-01 MO Center= -4.9D-02, 2.5D-01, 4.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.014276 1 C s 159 6.161015 6 N s 188 -5.841475 7 N s 73 -4.575682 3 N px 216 -4.146692 9 H s 226 -3.821028 10 H s 10 3.757955 1 C s 74 3.728610 3 N py 101 -2.884976 4 C s 97 2.422530 4 C s Vector 55 Occ=0.000000D+00 E= 2.823299D-01 MO Center= -4.5D-02, 2.7D-01, -2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -11.091616 7 N s 14 10.256562 1 C s 101 -8.829390 4 C s 226 4.506117 10 H s 160 -4.152394 6 N px 74 4.127212 3 N py 73 4.067566 3 N px 43 -3.983342 2 O s 216 3.815432 9 H s 161 -3.674762 6 N py Vector 56 Occ=0.000000D+00 E= 2.936622D-01 MO Center= 8.9D-03, -4.7D-02, 3.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.304465 7 N s 72 -12.383139 3 N s 161 8.879690 6 N py 159 -8.381131 6 N s 216 6.168603 9 H s 73 5.327663 3 N px 190 4.991243 7 N py 101 -4.913725 4 C s 102 -4.793540 4 C px 14 4.098728 1 C s Vector 57 Occ=0.000000D+00 E= 3.040559D-01 MO Center= -5.9D-01, -4.4D-01, 1.2D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.483574 6 N s 188 -6.574874 7 N s 72 5.539997 3 N s 101 -4.306748 4 C s 160 -3.590892 6 N px 16 -2.782259 1 C py 45 -2.633465 2 O py 206 -2.343573 8 H s 130 -2.265838 5 O s 189 2.232769 7 N px Vector 58 Occ=0.000000D+00 E= 3.183348D-01 MO Center= 7.1D-02, 5.1D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.186358 7 N s 159 -15.527354 6 N s 190 8.486727 7 N py 101 -7.331299 4 C s 14 6.004798 1 C s 206 4.407302 8 H s 103 3.913343 4 C py 161 3.817836 6 N py 43 -3.761069 2 O s 97 -3.464985 4 C s Vector 59 Occ=0.000000D+00 E= 3.207297D-01 MO Center= -3.0D-01, 1.6D+00, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.845826 7 N s 159 -4.215571 6 N s 104 2.885372 4 C pz 190 2.435485 7 N py 133 -2.375884 5 O pz 17 -2.216759 1 C pz 101 -1.849970 4 C s 14 1.601303 1 C s 162 -1.379103 6 N pz 46 1.136539 2 O pz Vector 60 Occ=0.000000D+00 E= 3.347180D-01 MO Center= 6.5D-03, 7.6D-01, -5.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -14.488199 4 C s 14 14.412013 1 C s 188 -10.190342 7 N s 72 7.074960 3 N s 73 6.793065 3 N px 103 6.187807 4 C py 16 5.352624 1 C py 97 -4.475533 4 C s 216 3.578068 9 H s 206 2.853283 8 H s Vector 61 Occ=0.000000D+00 E= 3.395245D-01 MO Center= -7.2D-02, 1.4D+00, -9.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 32.054638 6 N s 188 -28.893149 7 N s 14 14.690629 1 C s 101 -14.656942 4 C s 190 -9.228396 7 N py 161 -7.453769 6 N py 103 7.367514 4 C py 97 -5.282916 4 C s 16 4.612545 1 C py 226 -4.348432 10 H s Vector 62 Occ=0.000000D+00 E= 3.480574D-01 MO Center= 7.5D-02, 1.2D+00, -9.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 24.654286 6 N s 188 -17.898384 7 N s 14 12.507743 1 C s 101 -12.393127 4 C s 160 -8.690045 6 N px 73 -7.013242 3 N px 103 6.643035 4 C py 161 -6.561047 6 N py 16 5.899621 1 C py 72 -5.706400 3 N s Vector 63 Occ=0.000000D+00 E= 3.643805D-01 MO Center= 3.5D-02, 3.6D-01, -2.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 28.716014 6 N s 188 -22.680570 7 N s 101 -20.404451 4 C s 14 18.002811 1 C s 16 15.367511 1 C py 72 -11.588866 3 N s 190 -10.633533 7 N py 161 -9.002437 6 N py 103 7.892838 4 C py 130 7.019271 5 O s Vector 64 Occ=0.000000D+00 E= 3.759000D-01 MO Center= -3.3D-01, -1.1D+00, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.166716 7 N s 43 -12.822974 2 O s 101 8.983248 4 C s 159 -8.394744 6 N s 16 -5.955929 1 C py 97 5.736962 4 C s 160 5.469775 6 N px 74 -3.955108 3 N py 161 3.759730 6 N py 14 -3.448186 1 C s Vector 65 Occ=0.000000D+00 E= 3.865977D-01 MO Center= -5.7D-02, -3.9D-01, 8.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.237885 4 C s 16 -9.752163 1 C py 188 7.956444 7 N s 159 -7.577487 6 N s 14 -7.262741 1 C s 160 -7.218086 6 N px 190 6.109686 7 N py 103 -5.544304 4 C py 10 5.398348 1 C s 43 -5.399586 2 O s Vector 66 Occ=0.000000D+00 E= 4.034416D-01 MO Center= -6.3D-01, 1.2D+00, -1.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.996382 5 O s 188 -9.855770 7 N s 74 -6.474288 3 N py 161 -4.983009 6 N py 159 4.492136 6 N s 97 -4.303178 4 C s 132 -4.227066 5 O py 190 -3.097202 7 N py 101 -3.042213 4 C s 45 -3.005676 2 O py Vector 67 Occ=0.000000D+00 E= 4.761638D-01 MO Center= -4.9D-01, -3.0D-02, -1.4D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.317307 6 N s 101 -7.664344 4 C s 216 -6.527453 9 H s 73 -5.339102 3 N px 16 4.951640 1 C py 188 -4.347069 7 N s 130 4.070721 5 O s 14 3.911274 1 C s 12 3.402089 1 C py 43 3.194615 2 O s Vector 68 Occ=0.000000D+00 E= 5.052318D-01 MO Center= -5.1D-04, 3.6D-01, -2.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.570646 6 N s 188 -12.942935 7 N s 97 -11.463966 4 C s 101 -10.008464 4 C s 14 7.925689 1 C s 10 7.600163 1 C s 190 -5.414504 7 N py 130 4.442837 5 O s 226 -3.958819 10 H s 74 3.901902 3 N py Vector 69 Occ=0.000000D+00 E= 5.218438D-01 MO Center= -2.3D-01, -6.4D-01, 6.3D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.611094 6 N s 10 5.793581 1 C s 97 -4.682348 4 C s 188 -4.287150 7 N s 206 -3.387514 8 H s 16 -2.992111 1 C py 130 2.478658 5 O s 101 2.380172 4 C s 190 -2.355197 7 N py 43 -2.310382 2 O s Vector 70 Occ=0.000000D+00 E= 5.400078D-01 MO Center= -1.8D-01, -5.5D-02, -9.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.390888 4 C s 159 -3.814564 6 N s 72 -3.412481 3 N s 188 3.265366 7 N s 101 2.101452 4 C s 73 -2.008570 3 N px 190 1.685337 7 N py 13 -1.422987 1 C pz 68 -1.305348 3 N s 93 -1.298883 4 C s Vector 71 Occ=0.000000D+00 E= 5.591411D-01 MO Center= 4.8D-02, -7.1D-01, 2.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 19.538650 1 C s 97 12.579015 4 C s 14 5.974823 1 C s 101 5.776020 4 C s 6 -5.085195 1 C s 188 -5.104436 7 N s 72 -5.016759 3 N s 43 -4.474099 2 O s 73 -4.437308 3 N px 184 -4.275867 7 N s Vector 72 Occ=0.000000D+00 E= 5.795193D-01 MO Center= -3.4D-01, -1.3D+00, 2.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -12.729583 3 N s 10 11.901014 1 C s 14 9.448555 1 C s 68 -6.145943 3 N s 16 5.775645 1 C py 206 5.588775 8 H s 74 4.635537 3 N py 12 4.590064 1 C py 97 4.014065 4 C s 216 3.699051 9 H s Vector 73 Occ=0.000000D+00 E= 6.012442D-01 MO Center= -2.9D-01, 9.0D-02, -1.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.709479 7 N s 14 -2.772588 1 C s 159 -2.726851 6 N s 10 -2.697888 1 C s 101 1.932800 4 C s 72 1.911673 3 N s 100 -1.766572 4 C pz 16 -1.740672 1 C py 190 1.599080 7 N py 13 1.405919 1 C pz Vector 74 Occ=0.000000D+00 E= 6.074929D-01 MO Center= 5.8D-01, -3.2D-02, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.169778 7 N s 72 8.688136 3 N s 68 6.713107 3 N s 14 -6.431941 1 C s 16 -5.325978 1 C py 99 5.296269 4 C py 159 -5.196557 6 N s 130 -4.989860 5 O s 190 5.001372 7 N py 226 -4.611566 10 H s Vector 75 Occ=0.000000D+00 E= 6.288813D-01 MO Center= -1.9D-01, -7.1D-01, 5.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.310057 1 C pz 72 -1.166399 3 N s 68 -1.126638 3 N s 99 -1.039764 4 C py 28 -0.949396 1 C dyz 16 0.941064 1 C py 75 -0.919646 3 N pz 97 0.911427 4 C s 100 0.766294 4 C pz 184 0.703431 7 N s Vector 76 Occ=0.000000D+00 E= 6.312538D-01 MO Center= 1.1D-02, -2.9D-01, 1.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.184741 4 C s 159 -10.180016 6 N s 188 9.297549 7 N s 10 -8.473922 1 C s 99 -5.963148 4 C py 43 5.766267 2 O s 160 5.420497 6 N px 155 -5.093867 6 N s 93 -4.546386 4 C s 68 -4.459327 3 N s Vector 77 Occ=0.000000D+00 E= 6.594907D-01 MO Center= -2.4D-01, 8.8D-01, -9.2D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.865746 6 N s 216 7.486862 9 H s 72 -6.432696 3 N s 73 5.863461 3 N px 226 -5.849171 10 H s 102 -5.505407 4 C px 101 -4.486860 4 C s 161 4.470966 6 N py 10 -4.141834 1 C s 98 -4.003711 4 C px Vector 78 Occ=0.000000D+00 E= 6.628331D-01 MO Center= 7.2D-02, -2.3D-01, 9.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.021478 4 C s 11 -6.284420 1 C px 72 -5.332432 3 N s 184 5.119601 7 N s 43 -3.151755 2 O s 188 3.046739 7 N s 93 -2.879547 4 C s 39 -2.746219 2 O s 98 2.617519 4 C px 189 -2.548700 7 N px Vector 79 Occ=0.000000D+00 E= 6.935990D-01 MO Center= -1.7D-01, -5.3D-01, 4.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.412732 6 N s 72 -2.022632 3 N s 98 -1.311633 4 C px 100 1.290766 4 C pz 102 -1.133499 4 C px 26 -0.894328 1 C dxz 162 -0.886494 6 N pz 14 0.877585 1 C s 226 -0.833775 10 H s 101 -0.812719 4 C s Vector 80 Occ=0.000000D+00 E= 7.226080D-01 MO Center= -5.7D-01, 4.9D-01, -3.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.686739 3 N s 155 -5.444975 6 N s 101 -4.546059 4 C s 73 4.448794 3 N px 12 -4.284916 1 C py 69 3.649916 3 N px 98 3.602566 4 C px 184 -3.514986 7 N s 10 -3.312267 1 C s 159 -3.191534 6 N s Vector 81 Occ=0.000000D+00 E= 7.265802D-01 MO Center= 1.7D-01, 4.7D-01, 4.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.073121 1 C py 101 1.796124 4 C s 14 -1.727069 1 C s 43 1.602735 2 O s 159 1.415953 6 N s 190 -1.352438 7 N py 160 1.345110 6 N px 189 -1.126531 7 N px 70 1.101956 3 N py 155 1.083108 6 N s Vector 82 Occ=0.000000D+00 E= 7.328083D-01 MO Center= -1.2D-02, -4.5D-01, 5.3D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.145734 1 C s 101 -9.900253 4 C s 99 -6.851358 4 C py 72 -5.101932 3 N s 130 4.771304 5 O s 184 4.731900 7 N s 16 4.008350 1 C py 126 2.890948 5 O s 12 -2.830887 1 C py 161 2.826755 6 N py Vector 83 Occ=0.000000D+00 E= 7.347521D-01 MO Center= -2.4D-01, 1.2D+00, -2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.027364 4 C s 101 8.013077 4 C s 130 -6.529138 5 O s 10 5.136874 1 C s 98 -5.072040 4 C px 99 4.384807 4 C py 14 -4.288987 1 C s 160 -3.814167 6 N px 16 -3.609833 1 C py 132 3.333596 5 O py Vector 84 Occ=0.000000D+00 E= 7.727476D-01 MO Center= 8.3D-02, 5.3D-01, 1.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.558068 6 N s 155 -2.916156 6 N s 101 -2.390210 4 C s 68 -2.200723 3 N s 160 -2.097281 6 N px 188 1.813800 7 N s 11 -1.677609 1 C px 98 -1.279476 4 C px 73 -1.217665 3 N px 151 1.152689 6 N s Vector 85 Occ=0.000000D+00 E= 7.753677D-01 MO Center= 4.6D-01, 1.3D-01, -3.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.544768 6 N s 155 -6.314326 6 N s 101 -4.783795 4 C s 68 -3.900253 3 N s 72 -3.431298 3 N s 160 -3.254674 6 N px 11 -3.201115 1 C px 73 -3.215321 3 N px 188 2.723736 7 N s 98 -2.248750 4 C px Vector 86 Occ=0.000000D+00 E= 8.217884D-01 MO Center= 6.1D-01, 1.6D-01, 1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.464468 4 C s 188 10.381705 7 N s 159 -9.213904 6 N s 10 7.281371 1 C s 68 -6.651146 3 N s 43 -6.099640 2 O s 161 5.332808 6 N py 160 4.902051 6 N px 226 -4.785072 10 H s 156 3.616188 6 N px Vector 87 Occ=0.000000D+00 E= 8.314981D-01 MO Center= 2.0D-01, -1.3D-01, 2.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.583826 3 N s 72 -2.325294 3 N s 97 -1.890169 4 C s 159 1.721147 6 N s 160 -1.604685 6 N px 10 -1.485978 1 C s 226 1.348043 10 H s 162 -1.248161 6 N pz 155 -1.174303 6 N s 187 -1.139043 7 N pz Vector 88 Occ=0.000000D+00 E= 8.368278D-01 MO Center= -2.8D-01, 6.7D-03, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.056665 3 N s 72 -10.633878 3 N s 184 -7.498907 7 N s 188 7.201153 7 N s 73 -5.266173 3 N px 155 -4.968590 6 N s 160 -4.286808 6 N px 64 -3.441446 3 N s 226 3.308008 10 H s 99 -3.041904 4 C py Vector 89 Occ=0.000000D+00 E= 8.453283D-01 MO Center= 7.3D-01, -4.7D-01, 1.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.852214 6 N s 188 -18.024001 7 N s 10 10.192838 1 C s 14 10.232837 1 C s 101 -8.717828 4 C s 160 -5.729704 6 N px 155 -5.473618 6 N s 73 -3.994430 3 N px 216 -3.213322 9 H s 161 -3.018771 6 N py Vector 90 Occ=0.000000D+00 E= 8.577509D-01 MO Center= 4.5D-01, -1.9D-01, 3.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -10.416622 7 N s 159 10.180321 6 N s 101 -6.235078 4 C s 14 5.246516 1 C s 68 4.359856 3 N s 97 -4.279417 4 C s 184 3.327528 7 N s 155 -3.302657 6 N s 161 -2.633376 6 N py 190 -2.366253 7 N py Vector 91 Occ=0.000000D+00 E= 8.617331D-01 MO Center= -3.2D-01, -4.6D-01, 1.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.690059 7 N s 10 7.209504 1 C s 68 -7.185024 3 N s 101 7.106381 4 C s 184 -6.685936 7 N s 14 -6.087777 1 C s 159 -5.503680 6 N s 73 -5.155196 3 N px 12 4.468362 1 C py 16 -4.081726 1 C py Vector 92 Occ=0.000000D+00 E= 8.693966D-01 MO Center= -2.9D-01, -9.4D-01, 7.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.109538 1 C dxz 73 -0.872424 3 N px 160 -0.770866 6 N px 213 -0.733560 8 H pz 10 0.721072 1 C s 226 0.695415 10 H s 71 -0.668295 3 N pz 101 0.624423 4 C s 11 -0.617393 1 C px 191 0.619452 7 N pz Vector 93 Occ=0.000000D+00 E= 9.228690D-01 MO Center= 1.7D-01, -4.4D-01, 1.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 14.297911 6 N s 159 -10.625952 6 N s 101 9.102862 4 C s 16 -7.571058 1 C py 14 -7.478561 1 C s 43 -7.332440 2 O s 188 6.186909 7 N s 97 -5.891419 4 C s 184 -5.602208 7 N s 72 4.991747 3 N s Vector 94 Occ=0.000000D+00 E= 9.500045D-01 MO Center= -2.9D-01, -1.2D-01, -1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 17.332354 7 N s 10 -9.090109 1 C s 11 -6.542186 1 C px 155 -6.203671 6 N s 68 6.164777 3 N s 12 -5.459863 1 C py 43 -5.189249 2 O s 188 -4.213440 7 N s 185 -4.066632 7 N px 97 -3.857206 4 C s Vector 95 Occ=0.000000D+00 E= 9.561758D-01 MO Center= 1.9D-01, -2.1D-01, 2.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.617989 7 N s 188 -3.770100 7 N s 159 2.791379 6 N s 155 -2.734282 6 N s 43 -2.657268 2 O s 11 -2.495845 1 C px 12 -2.200591 1 C py 97 -2.085390 4 C s 130 2.026022 5 O s 10 -1.761197 1 C s Vector 96 Occ=0.000000D+00 E= 9.702160D-01 MO Center= 6.7D-01, -1.4D-01, 1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.869485 6 N s 188 -17.823512 7 N s 155 -10.529803 6 N s 10 8.020077 1 C s 99 -7.673503 4 C py 14 7.305732 1 C s 101 -6.819303 4 C s 190 -6.675775 7 N py 130 6.413164 5 O s 68 -6.033014 3 N s Vector 97 Occ=0.000000D+00 E= 1.008548D+00 MO Center= -3.3D-01, -7.5D-01, 7.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.392595 7 N s 10 7.012460 1 C s 69 -5.564055 3 N px 97 5.165358 4 C s 68 -4.225049 3 N s 99 -3.991152 4 C py 39 -3.382981 2 O s 159 -3.370967 6 N s 155 -3.127191 6 N s 11 3.098614 1 C px Vector 98 Occ=0.000000D+00 E= 1.031182D+00 MO Center= -4.6D-02, 1.9D-01, 1.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.318515 1 C dyz 71 -1.196807 3 N pz 158 -1.049006 6 N pz 156 0.984507 6 N px 68 -0.886298 3 N s 10 0.843318 1 C s 115 0.773164 4 C dyz 100 0.651440 4 C pz 184 -0.629397 7 N s 39 -0.625239 2 O s Vector 99 Occ=0.000000D+00 E= 1.064660D+00 MO Center= 1.7D-02, 9.0D-02, 2.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.681817 2 O s 101 -5.313242 4 C s 97 -4.651100 4 C s 126 -4.429298 5 O s 39 -4.354042 2 O s 99 4.300457 4 C py 16 3.505622 1 C py 155 3.129431 6 N s 93 3.052854 4 C s 14 3.004215 1 C s Vector 100 Occ=0.000000D+00 E= 1.071937D+00 MO Center= -9.2D-02, 5.3D-01, -4.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -5.976252 5 O s 99 5.828137 4 C py 43 -5.282312 2 O s 126 -3.322411 5 O s 188 3.155958 7 N s 128 3.073788 5 O py 160 -2.762483 6 N px 68 2.612636 3 N s 12 -2.519441 1 C py 226 2.414715 10 H s Vector 101 Occ=0.000000D+00 E= 1.091417D+00 MO Center= -4.2D-01, -2.2D-02, -1.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.567790 7 N s 188 4.243441 7 N s 159 -3.703783 6 N s 11 -3.386159 1 C px 97 3.320467 4 C s 68 -2.960779 3 N s 156 2.954937 6 N px 101 2.847341 4 C s 99 -2.366552 4 C py 185 -2.303158 7 N px Vector 102 Occ=0.000000D+00 E= 1.100120D+00 MO Center= -6.7D-01, -6.4D-01, -7.2D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.572431 7 N s 101 7.229262 4 C s 159 -6.935235 6 N s 184 6.657264 7 N s 14 -5.323246 1 C s 43 -5.318315 2 O s 16 -4.914505 1 C py 11 -4.670939 1 C px 68 -4.129545 3 N s 97 3.744062 4 C s Vector 103 Occ=0.000000D+00 E= 1.113719D+00 MO Center= -4.8D-01, -4.2D-01, -2.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.041400 7 N s 10 -6.990352 1 C s 101 -5.120682 4 C s 97 4.725741 4 C s 69 4.505755 3 N px 14 4.281760 1 C s 16 3.734862 1 C py 188 -2.839570 7 N s 185 -2.779328 7 N px 103 2.659118 4 C py Vector 104 Occ=0.000000D+00 E= 1.152646D+00 MO Center= -7.5D-01, -1.3D+00, 8.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.865136 2 O pz 71 1.361915 3 N pz 17 1.250544 1 C pz 46 -1.169340 2 O pz 188 1.059297 7 N s 115 0.971962 4 C dyz 159 -0.894902 6 N s 101 0.864170 4 C s 100 -0.822930 4 C pz 14 -0.783906 1 C s Vector 105 Occ=0.000000D+00 E= 1.181892D+00 MO Center= -4.8D-01, 7.0D-01, -8.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.258553 2 O s 184 -6.611526 7 N s 11 4.714155 1 C px 126 4.221874 5 O s 130 -3.689339 5 O s 12 3.285734 1 C py 155 2.348044 6 N s 72 2.229087 3 N s 14 2.206445 1 C s 226 -2.051703 10 H s Vector 106 Occ=0.000000D+00 E= 1.200876D+00 MO Center= -3.6D-01, -1.2D-01, -8.3D-03, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.351908 4 C s 68 -12.957543 3 N s 155 -8.822348 6 N s 184 7.975189 7 N s 11 -6.521532 1 C px 72 -5.604627 3 N s 99 -5.559929 4 C py 69 -4.963443 3 N px 156 4.358925 6 N px 12 3.437738 1 C py Vector 107 Occ=0.000000D+00 E= 1.216440D+00 MO Center= -1.0D-01, 1.1D+00, 4.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.870209 1 C s 184 -2.754616 7 N s 157 -2.501930 6 N py 97 1.667855 4 C s 12 1.605055 1 C py 6 -1.589841 1 C s 68 -1.591201 3 N s 74 1.447110 3 N py 29 -1.380682 1 C dzz 129 1.328381 5 O pz Vector 108 Occ=0.000000D+00 E= 1.224716D+00 MO Center= -1.2D-01, 9.8D-01, -2.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.419589 1 C s 68 -2.827171 3 N s 188 -2.182088 7 N s 157 -2.092339 6 N py 6 -1.887611 1 C s 29 -1.851031 1 C dzz 97 1.845132 4 C s 74 1.746145 3 N py 184 -1.726961 7 N s 14 1.697493 1 C s Vector 109 Occ=0.000000D+00 E= 1.247251D+00 MO Center= 1.0D-01, 1.3D+00, -5.6D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.198875 7 N s 184 -2.797125 7 N s 157 -2.694348 6 N py 14 -2.639944 1 C s 101 2.514485 4 C s 68 2.389571 3 N s 126 -2.297353 5 O s 10 -2.141114 1 C s 97 2.032884 4 C s 159 -1.900039 6 N s Vector 110 Occ=0.000000D+00 E= 1.258774D+00 MO Center= 9.6D-03, 8.1D-01, -6.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.091401 4 C s 101 2.679476 4 C s 10 2.524911 1 C s 72 -2.388162 3 N s 126 -2.141795 5 O s 188 1.990468 7 N s 157 -1.978690 6 N py 127 -1.697236 5 O px 39 1.651604 2 O s 155 -1.607921 6 N s Vector 111 Occ=0.000000D+00 E= 1.306427D+00 MO Center= -5.7D-01, -9.7D-02, -3.9D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.692594 2 O s 126 -9.420208 5 O s 159 -8.919004 6 N s 12 7.880103 1 C py 97 7.824433 4 C s 188 7.445844 7 N s 184 -6.662057 7 N s 10 -6.008481 1 C s 11 5.928894 1 C px 155 5.388200 6 N s Vector 112 Occ=0.000000D+00 E= 1.332378D+00 MO Center= -5.7D-02, -1.1D-01, 5.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.668511 1 C s 97 -12.412355 4 C s 12 9.083301 1 C py 159 8.588390 6 N s 188 -7.737460 7 N s 39 6.763923 2 O s 68 -6.558306 3 N s 70 5.023605 3 N py 72 -4.746384 3 N s 157 4.394727 6 N py Vector 113 Occ=0.000000D+00 E= 1.360041D+00 MO Center= 6.2D-02, 3.9D-02, 2.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.245597 7 N s 157 4.959595 6 N py 10 3.943910 1 C s 99 -3.828987 4 C py 12 -3.719774 1 C py 126 3.688637 5 O s 98 -3.280252 4 C px 70 -3.052779 3 N py 43 -2.709468 2 O s 186 2.508470 7 N py Vector 114 Occ=0.000000D+00 E= 1.373910D+00 MO Center= 3.3D-01, 6.9D-02, 9.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.642750 7 N s 157 5.055199 6 N py 98 -4.037619 4 C px 12 -3.939094 1 C py 159 3.447602 6 N s 70 -2.650516 3 N py 126 2.658697 5 O s 97 -2.533853 4 C s 186 2.519400 7 N py 43 -2.370245 2 O s Vector 115 Occ=0.000000D+00 E= 1.417415D+00 MO Center= -2.1D-01, -1.5D+00, 1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.617334 1 C s 39 6.778094 2 O s 97 6.176395 4 C s 6 -4.949227 1 C s 11 4.161450 1 C px 101 4.104397 4 C s 184 -4.099281 7 N s 27 -3.959977 1 C dyy 24 -3.382913 1 C dxx 29 -3.174699 1 C dzz Vector 116 Occ=0.000000D+00 E= 1.432443D+00 MO Center= -3.7D-01, -9.4D-02, -1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.917482 1 C s 99 5.119807 4 C py 126 -4.660520 5 O s 97 2.700771 4 C s 130 -2.675454 5 O s 68 2.656326 3 N s 216 -2.379584 9 H s 43 -2.173305 2 O s 6 -1.895000 1 C s 101 1.784275 4 C s Vector 117 Occ=0.000000D+00 E= 1.437615D+00 MO Center= -2.1D-03, 6.5D-01, -1.3D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 10.097858 4 C py 126 -8.428164 5 O s 10 7.548482 1 C s 97 7.161847 4 C s 155 6.650517 6 N s 130 -5.476966 5 O s 68 4.965867 3 N s 69 4.892918 3 N px 184 -4.317030 7 N s 216 3.441578 9 H s Vector 118 Occ=0.000000D+00 E= 1.451081D+00 MO Center= -5.6D-01, 3.0D-01, 2.4D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.817343 1 C s 99 4.942332 4 C py 216 -4.733065 9 H s 68 4.435806 3 N s 126 -3.850405 5 O s 72 3.629527 3 N s 226 3.389784 10 H s 73 -3.309788 3 N px 98 2.593403 4 C px 159 -2.477335 6 N s Vector 119 Occ=0.000000D+00 E= 1.508401D+00 MO Center= -2.5D-01, 3.5D-01, -2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.156948 5 O s 184 8.351171 7 N s 155 -8.077546 6 N s 99 -7.770285 4 C py 159 -6.307659 6 N s 98 3.336244 4 C px 157 3.211012 6 N py 12 -3.175384 1 C py 11 -2.762551 1 C px 128 -2.700393 5 O py Vector 120 Occ=0.000000D+00 E= 1.527532D+00 MO Center= 4.9D-02, -1.1D-01, 6.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.400704 4 C s 156 -4.589788 6 N px 101 4.156326 4 C s 10 4.017245 1 C s 93 -3.974877 4 C s 98 -3.682585 4 C px 72 -3.648865 3 N s 114 -3.211999 4 C dyy 111 -3.193930 4 C dxx 130 -3.033434 5 O s Vector 121 Occ=0.000000D+00 E= 1.559788D+00 MO Center= -1.3D-01, 5.4D-01, 6.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.887765 6 N s 126 6.560632 5 O s 97 5.444653 4 C s 101 5.428959 4 C s 70 5.254970 3 N py 188 4.908975 7 N s 93 -4.582186 4 C s 11 -4.491725 1 C px 39 -4.104297 2 O s 111 -3.779497 4 C dxx Vector 122 Occ=0.000000D+00 E= 1.572796D+00 MO Center= -3.9D-01, 2.9D-01, -5.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.162404 4 C s 159 -5.576566 6 N s 126 5.543035 5 O s 188 4.538970 7 N s 70 4.508593 3 N py 101 4.230470 4 C s 99 -3.972163 4 C py 93 -3.431299 4 C s 14 -3.350558 1 C s 155 -3.325917 6 N s Vector 123 Occ=0.000000D+00 E= 1.582122D+00 MO Center= -1.3D-01, -4.7D-01, 7.3D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.085880 4 C s 68 -11.650840 3 N s 10 10.411486 1 C s 99 -9.557656 4 C py 72 -9.094995 3 N s 69 -7.678851 3 N px 155 -6.798061 6 N s 156 5.992095 6 N px 14 5.388325 1 C s 126 4.313355 5 O s Vector 124 Occ=0.000000D+00 E= 1.586898D+00 MO Center= 1.8D-01, -1.6D-01, 3.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.476753 1 C s 97 4.660899 4 C s 68 -4.005153 3 N s 72 -3.651851 3 N s 99 -2.254936 4 C py 69 -2.168441 3 N px 14 1.853847 1 C s 159 -1.758987 6 N s 11 -1.639766 1 C px 200 1.558164 7 N dxz Vector 125 Occ=0.000000D+00 E= 1.600515D+00 MO Center= 1.9D-01, 4.0D-01, -3.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.413114 4 C s 99 -8.100007 4 C py 126 7.063946 5 O s 156 7.072106 6 N px 155 -6.873269 6 N s 188 6.292765 7 N s 159 -6.106040 6 N s 10 -5.272538 1 C s 160 5.072426 6 N px 225 -5.046406 10 H s Vector 126 Occ=0.000000D+00 E= 1.646534D+00 MO Center= 8.4D-02, -8.4D-03, 5.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.043056 3 N s 155 -6.359840 6 N s 184 -5.630913 7 N s 69 4.976313 3 N px 156 4.031302 6 N px 11 3.912577 1 C px 126 -3.323624 5 O s 101 -3.221245 4 C s 215 2.992385 9 H s 64 -2.914326 3 N s Vector 127 Occ=0.000000D+00 E= 1.718039D+00 MO Center= 6.3D-01, 1.1D-01, 1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 1.573288 7 N dyz 173 1.496952 6 N dyz 171 1.367595 6 N dxz 155 1.359006 6 N s 187 1.284361 7 N pz 99 1.125893 4 C py 158 -1.021464 6 N pz 184 -1.008990 7 N s 157 -0.900273 6 N py 97 -0.862141 4 C s Vector 128 Occ=0.000000D+00 E= 1.747528D+00 MO Center= -1.4D-01, 1.4D+00, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.313746 3 N s 12 -6.480701 1 C py 69 5.647513 3 N px 10 -4.301038 1 C s 39 -4.233588 2 O s 184 4.052196 7 N s 72 3.622441 3 N s 156 -3.434781 6 N px 155 3.160310 6 N s 97 -3.006266 4 C s Vector 129 Occ=0.000000D+00 E= 1.827462D+00 MO Center= 1.5D-01, 2.7D-01, 3.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.338468 3 N s 97 -7.929534 4 C s 10 -5.198905 1 C s 159 4.437370 6 N s 70 -3.207852 3 N py 184 3.112639 7 N s 155 2.986485 6 N s 98 -2.962274 4 C px 69 2.604438 3 N px 188 -2.570525 7 N s Vector 130 Occ=0.000000D+00 E= 1.850001D+00 MO Center= -4.9D-01, -2.4D-01, -2.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.955408 4 C s 68 -1.474673 3 N s 155 -1.375716 6 N s 55 1.189473 2 O dxz 113 -1.164325 4 C dxz 142 1.053766 5 O dxz 159 -0.871931 6 N s 99 -0.754065 4 C py 57 -0.748382 2 O dyz 71 -0.729384 3 N pz Vector 131 Occ=0.000000D+00 E= 1.885958D+00 MO Center= -3.4D-02, 5.2D-02, 2.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.977629 7 N s 10 -9.785023 1 C s 68 6.986511 3 N s 14 -5.953991 1 C s 69 5.393070 3 N px 101 4.944372 4 C s 11 -4.783209 1 C px 12 -4.158140 1 C py 97 -4.055347 4 C s 72 4.021242 3 N s Vector 132 Occ=0.000000D+00 E= 1.939105D+00 MO Center= 3.6D-01, -5.3D-01, 1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.987568 7 N s 155 -8.943707 6 N s 186 6.180381 7 N py 157 5.413849 6 N py 10 -5.134131 1 C s 99 -4.330948 4 C py 97 4.096306 4 C s 180 -3.724892 7 N s 188 -3.613644 7 N s 12 -3.476051 1 C py Vector 133 Occ=0.000000D+00 E= 1.959140D+00 MO Center= -1.0D-01, 1.2D-01, 2.8D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.046614 3 N s 155 4.895139 6 N s 87 -2.769761 3 N dzz 12 -2.664474 1 C py 72 -2.650725 3 N s 184 2.540754 7 N s 97 -2.281232 4 C s 215 -2.262689 9 H s 64 -2.157708 3 N s 27 -2.045186 1 C dyy Vector 134 Occ=0.000000D+00 E= 2.012621D+00 MO Center= 2.3D-01, -5.5D-02, 6.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -11.181437 7 N s 155 10.448581 6 N s 11 5.642389 1 C px 185 4.787862 7 N px 68 4.010644 3 N s 98 -3.108858 4 C px 156 -3.049093 6 N px 97 -2.398004 4 C s 10 2.307063 1 C s 188 -2.256132 7 N s Vector 135 Occ=0.000000D+00 E= 2.022024D+00 MO Center= -1.7D-01, -8.8D-02, 2.7D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 -1.636056 4 C dxz 155 1.554166 6 N s 26 1.528404 1 C dxz 184 -1.502646 7 N s 68 -1.484070 3 N s 159 -1.449802 6 N s 86 -1.411943 3 N dyz 173 1.152604 6 N dyz 202 1.109014 7 N dyz 28 -1.078899 1 C dyz Vector 136 Occ=0.000000D+00 E= 2.037989D+00 MO Center= 3.0D-01, 6.7D-02, 8.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.638167 6 N s 159 -13.169295 6 N s 188 7.736011 7 N s 68 -6.653204 3 N s 101 5.443757 4 C s 72 4.968014 3 N s 14 -4.190687 1 C s 225 -3.938519 10 H s 161 3.680860 6 N py 160 3.647246 6 N px Vector 137 Occ=0.000000D+00 E= 2.050237D+00 MO Center= -4.4D-01, -9.4D-01, 4.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.153519 6 N s 159 -5.087752 6 N s 188 3.070706 7 N s 28 2.195209 1 C dyz 160 1.970731 6 N px 68 -1.941705 3 N s 101 1.841864 4 C s 73 1.663522 3 N px 57 1.648204 2 O dyz 161 1.631803 6 N py Vector 138 Occ=0.000000D+00 E= 2.114499D+00 MO Center= 1.4D-01, -4.2D-01, 8.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.995377 3 N s 10 -4.815175 1 C s 99 3.632027 4 C py 157 -3.318570 6 N py 159 -3.060386 6 N s 186 -3.026506 7 N py 155 2.831710 6 N s 201 -2.692152 7 N dyy 185 -2.640899 7 N px 184 2.626548 7 N s Vector 139 Occ=0.000000D+00 E= 2.145234D+00 MO Center= 1.5D-03, 5.1D-02, 3.4D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.796198 9 H s 72 5.915290 3 N s 39 -5.361370 2 O s 159 5.146382 6 N s 188 -4.998917 7 N s 225 4.734556 10 H s 114 4.507206 4 C dyy 184 4.056142 7 N s 126 -3.869391 5 O s 82 -3.817185 3 N dxx Vector 140 Occ=0.000000D+00 E= 2.174462D+00 MO Center= -2.1D-01, -4.5D-01, 6.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.606570 2 O s 184 5.235010 7 N s 205 -4.454395 8 H s 114 4.369139 4 C dyy 225 3.479159 10 H s 68 3.386009 3 N s 40 3.178086 2 O px 27 -3.028187 1 C dyy 25 -2.873477 1 C dxy 155 -2.734962 6 N s Vector 141 Occ=0.000000D+00 E= 2.209334D+00 MO Center= 2.2D-01, -7.9D-01, 1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.961705 7 N s 188 -8.328129 7 N s 155 -6.443140 6 N s 159 4.339955 6 N s 25 3.896911 1 C dxy 68 -3.811586 3 N s 180 -3.704405 7 N s 14 3.557664 1 C s 203 -3.054632 7 N dzz 198 -2.969864 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.226658D+00 MO Center= -1.5D-01, 1.5D+00, -1.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 2.727778 4 C dyz 144 2.034503 5 O dyz 184 -1.351912 7 N s 129 -1.338548 5 O pz 155 1.108362 6 N s 171 -0.936986 6 N dxz 188 0.782738 7 N s 114 0.774150 4 C dyy 68 0.768301 3 N s 26 0.744134 1 C dxz Vector 143 Occ=0.000000D+00 E= 2.245172D+00 MO Center= 3.4D-01, -1.5D-01, 9.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.606699 7 N s 184 -4.941224 7 N s 215 3.179700 9 H s 14 -3.045042 1 C s 130 -2.673846 5 O s 12 -2.622001 1 C py 43 -2.571248 2 O s 225 2.508897 10 H s 159 -2.310663 6 N s 99 2.260433 4 C py Vector 144 Occ=0.000000D+00 E= 2.387873D+00 MO Center= 1.5D-01, 5.1D-01, 9.4D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.323457 6 N s 188 -5.222833 7 N s 155 -5.182351 6 N s 39 -4.495957 2 O s 225 -4.487734 10 H s 72 -3.979067 3 N s 169 3.904221 6 N dxx 112 3.868706 4 C dxy 215 3.686029 9 H s 151 3.495513 6 N s Vector 145 Occ=0.000000D+00 E= 2.400053D+00 MO Center= -4.7D-01, -1.0D+00, 5.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 5.469065 8 H s 215 -4.306981 9 H s 155 -4.033403 6 N s 39 -3.819268 2 O s 159 3.773842 6 N s 68 -3.365940 3 N s 69 -3.195529 3 N px 82 2.978312 3 N dxx 188 -2.891028 7 N s 70 2.793081 3 N py Vector 146 Occ=0.000000D+00 E= 2.547863D+00 MO Center= -2.4D-01, -9.8D-01, 9.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.673420 2 O s 225 -4.048565 10 H s 12 3.969457 1 C py 41 3.363914 2 O py 156 2.813743 6 N px 157 2.641380 6 N py 11 2.501624 1 C px 6 -2.458974 1 C s 27 -2.434827 1 C dyy 40 2.384355 2 O px Vector 147 Occ=0.000000D+00 E= 2.597597D+00 MO Center= -4.2D-01, -1.2D+00, 8.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.132022 2 O s 25 -4.168152 1 C dxy 12 3.097391 1 C py 14 2.174494 1 C s 205 -2.179642 8 H s 184 2.164777 7 N s 41 2.062588 2 O py 24 -1.960549 1 C dxx 68 -1.801761 3 N s 6 -1.696632 1 C s Vector 148 Occ=0.000000D+00 E= 2.668405D+00 MO Center= 4.1D-02, 1.3D+00, -8.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.107042 4 C dxy 159 -3.770790 6 N s 188 2.996515 7 N s 25 2.949560 1 C dxy 126 2.758524 5 O s 14 -2.322412 1 C s 101 2.284844 4 C s 155 2.215035 6 N s 39 -2.142116 2 O s 172 -1.868112 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.714618D+00 MO Center= -2.5D-01, 1.9D+00, -2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.013855 5 O s 99 -7.387594 4 C py 128 -6.200939 5 O py 39 -6.076911 2 O s 184 5.050592 7 N s 93 -4.626199 4 C s 12 -4.566299 1 C py 155 -4.482289 6 N s 114 -4.115696 4 C dyy 97 -3.409838 4 C s Vector 150 Occ=0.000000D+00 E= 2.808050D+00 MO Center= -6.3D-01, -1.9D+00, 1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.565754 4 C s 68 -4.495692 3 N s 14 -4.372114 1 C s 16 -4.207213 1 C py 39 3.499499 2 O s 43 -3.436524 2 O s 10 2.935820 1 C s 188 2.891950 7 N s 72 2.447688 3 N s 159 -2.378667 6 N s Vector 151 Occ=0.000000D+00 E= 2.885600D+00 MO Center= -2.4D-01, -5.6D-01, 5.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.678619 1 C pz 5 -1.185667 1 C pz 96 0.771619 4 C pz 160 -0.734498 6 N px 226 0.606116 10 H s 13 -0.591775 1 C pz 68 0.572095 3 N s 92 -0.551699 4 C pz 84 -0.508925 3 N dxz 73 -0.496677 3 N px Vector 152 Occ=0.000000D+00 E= 2.909769D+00 MO Center= -1.9D-01, 7.5D-01, -6.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.700225 4 C pz 92 -1.154626 4 C pz 9 -0.809050 1 C pz 100 -0.761007 4 C pz 144 0.598895 5 O dyz 5 0.549226 1 C pz 160 -0.504773 6 N px 115 0.476752 4 C dyz 226 0.409976 10 H s 13 0.403745 1 C pz Vector 153 Occ=0.000000D+00 E= 3.085354D+00 MO Center= 4.7D-02, 5.3D-01, -4.1D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.292622 7 N s 69 4.927679 3 N px 215 4.831939 9 H s 225 -4.693005 10 H s 156 4.042603 6 N px 159 -3.997901 6 N s 188 2.563818 7 N s 11 -2.542725 1 C px 72 2.314440 3 N s 14 -2.158966 1 C s Vector 154 Occ=0.000000D+00 E= 3.197140D+00 MO Center= -5.7D-01, 5.9D-01, -1.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.409820 5 O s 39 5.318871 2 O s 43 -3.261542 2 O s 99 -2.194738 4 C py 143 -2.182820 5 O dyy 140 -2.051916 5 O dxx 145 -2.041483 5 O dzz 130 -1.861391 5 O s 155 -1.754504 6 N s 184 -1.742757 7 N s Vector 155 Occ=0.000000D+00 E= 3.231724D+00 MO Center= -6.3D-01, -1.8D-01, -4.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.407293 5 O s 39 -7.168802 2 O s 12 -3.286050 1 C py 184 2.799360 7 N s 99 -2.584632 4 C py 159 2.368563 6 N s 188 -2.123814 7 N s 155 -2.057325 6 N s 53 2.022169 2 O dxx 69 1.896872 3 N px Vector 156 Occ=0.000000D+00 E= 3.248756D+00 MO Center= -2.0D-01, -2.4D-01, 3.3D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.809455 5 O s 20 1.516269 1 C dxz 69 -1.378633 3 N px 99 -1.315138 4 C py 72 -1.272420 3 N s 39 -1.206871 2 O s 26 -1.032149 1 C dxz 155 -1.026583 6 N s 215 -0.979072 9 H s 14 0.943332 1 C s Vector 157 Occ=0.000000D+00 E= 3.275526D+00 MO Center= -2.8D-01, 9.9D-02, -4.6D-03, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 2.859367 3 N px 39 2.629483 2 O s 72 2.599350 3 N s 99 2.481079 4 C py 126 -2.401530 5 O s 184 -2.395346 7 N s 155 2.240854 6 N s 114 -2.003761 4 C dyy 215 2.004972 9 H s 68 1.824281 3 N s Vector 158 Occ=0.000000D+00 E= 3.286566D+00 MO Center= -1.1D-01, 4.5D-01, -3.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.788623 7 N s 126 4.183305 5 O s 99 -4.125196 4 C py 39 -3.691686 2 O s 155 -3.601101 6 N s 72 -3.500496 3 N s 68 -3.131865 3 N s 69 -2.844312 3 N px 156 2.850943 6 N px 157 2.593164 6 N py Vector 159 Occ=0.000000D+00 E= 3.329019D+00 MO Center= -1.9D-01, 4.6D-01, -4.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.934350 7 N s 155 -1.739556 6 N s 99 -1.693561 4 C py 39 -1.659468 2 O s 126 1.562695 5 O s 157 1.360117 6 N py 107 1.343200 4 C dxz 11 -1.177664 1 C px 113 -1.169913 4 C dxz 68 -1.153261 3 N s Vector 160 Occ=0.000000D+00 E= 3.401299D+00 MO Center= -2.9D-01, 4.1D-01, -4.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.250433 4 C s 68 -3.933626 3 N s 155 -3.469378 6 N s 99 -3.374027 4 C py 184 3.279779 7 N s 10 -2.489371 1 C s 11 -2.123287 1 C px 130 1.609424 5 O s 95 1.494816 4 C py 159 -1.485069 6 N s Vector 161 Occ=0.000000D+00 E= 3.440540D+00 MO Center= -1.6D-01, 4.4D-01, -3.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.482446 1 C s 109 -1.412556 4 C dyz 184 -1.211539 7 N s 115 1.119891 4 C dyz 97 1.016617 4 C s 28 0.969344 1 C dyz 22 -0.947795 1 C dyz 126 -0.862084 5 O s 26 0.820158 1 C dxz 68 -0.656207 3 N s Vector 162 Occ=0.000000D+00 E= 3.448251D+00 MO Center= -1.3D-01, -2.5D-02, 1.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.251155 7 N s 10 3.894176 1 C s 126 -3.541245 5 O s 155 2.944297 6 N s 159 -1.944863 6 N s 39 1.929866 2 O s 11 1.825113 1 C px 99 1.750244 4 C py 12 1.653171 1 C py 101 1.606702 4 C s Vector 163 Occ=0.000000D+00 E= 3.465067D+00 MO Center= -2.7D-01, 2.3D-01, -2.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.561114 6 N s 97 -3.230669 4 C s 156 -2.476156 6 N px 10 -2.096767 1 C s 112 1.714005 4 C dxy 98 -1.689196 4 C px 225 1.665760 10 H s 39 -1.606203 2 O s 25 1.474387 1 C dxy 99 1.345441 4 C py Vector 164 Occ=0.000000D+00 E= 3.531920D+00 MO Center= -2.2D-01, 4.7D-01, -4.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.931170 3 N s 97 -2.796992 4 C s 112 -2.554227 4 C dxy 69 2.478559 3 N px 94 2.121611 4 C px 99 2.111316 4 C py 98 2.057252 4 C px 70 1.723508 3 N py 27 -1.611881 1 C dyy 72 1.506015 3 N s Vector 165 Occ=0.000000D+00 E= 3.574903D+00 MO Center= 1.1D-02, 1.4D-01, 2.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.999336 3 N s 155 3.912363 6 N s 69 3.331839 3 N px 10 -3.136999 1 C s 215 2.893467 9 H s 68 2.750295 3 N s 126 -2.668026 5 O s 99 2.322607 4 C py 112 -2.074923 4 C dxy 184 -2.018853 7 N s Vector 166 Occ=0.000000D+00 E= 3.619982D+00 MO Center= -1.7D-01, -3.3D-01, 4.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.189961 1 C s 97 -3.370255 4 C s 70 2.823614 3 N py 99 2.241323 4 C py 215 2.171208 9 H s 69 1.780341 3 N px 184 1.709575 7 N s 7 -1.567324 1 C px 72 1.474928 3 N s 29 -1.385228 1 C dzz Vector 167 Occ=0.000000D+00 E= 3.662741D+00 MO Center= 2.0D-01, 4.1D-02, 7.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.491234 2 O s 184 -4.076245 7 N s 159 3.525696 6 N s 126 -3.029988 5 O s 188 -2.999509 7 N s 25 -2.914078 1 C dxy 10 2.838700 1 C s 12 2.755346 1 C py 155 2.767330 6 N s 185 1.934366 7 N px Vector 168 Occ=0.000000D+00 E= 3.677629D+00 MO Center= -6.6D-02, -5.2D-02, 2.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.874431 1 C s 184 -4.625862 7 N s 159 3.758678 6 N s 39 3.521523 2 O s 188 -3.480170 7 N s 126 -3.169879 5 O s 155 2.931541 6 N s 12 2.764280 1 C py 25 -2.260459 1 C dxy 185 1.990301 7 N px Vector 169 Occ=0.000000D+00 E= 3.704772D+00 MO Center= -2.5D-01, -1.6D-02, -1.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.387634 2 O s 10 -2.917963 1 C s 8 2.060198 1 C py 126 1.901258 5 O s 25 -1.835237 1 C dxy 97 -1.765144 4 C s 215 1.667920 9 H s 68 -1.606233 3 N s 95 -1.553514 4 C py 85 -1.388673 3 N dyy Vector 170 Occ=0.000000D+00 E= 3.756698D+00 MO Center= -2.7D-01, -2.6D+00, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.207425 8 H pz 213 -0.708576 8 H pz 26 0.598349 1 C dxz 184 -0.361899 7 N s 17 -0.316709 1 C pz 46 0.315715 2 O pz 191 0.309271 7 N pz 57 0.300610 2 O dyz 28 -0.294634 1 C dyz 69 -0.290292 3 N px Vector 171 Occ=0.000000D+00 E= 3.787699D+00 MO Center= -4.0D-01, 3.9D-01, -4.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.026945 7 N s 159 -0.968167 6 N s 155 -0.888904 6 N s 115 0.820808 4 C dyz 220 0.805745 9 H pz 39 -0.776653 2 O s 97 0.725074 4 C s 25 0.634731 1 C dxy 67 0.632087 3 N pz 154 0.631735 6 N pz Vector 172 Occ=0.000000D+00 E= 3.832650D+00 MO Center= -1.3D-01, -1.4D-02, 8.8D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.058880 3 N s 97 -5.332334 4 C s 99 5.132214 4 C py 155 4.640832 6 N s 69 4.535450 3 N px 126 -4.423012 5 O s 10 -4.105134 1 C s 72 3.664421 3 N s 156 -2.786279 6 N px 12 -2.491745 1 C py Vector 173 Occ=0.000000D+00 E= 3.928715D+00 MO Center= 3.4D-01, 3.7D-01, 3.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.577317 7 N s 97 2.829294 4 C s 39 -2.749282 2 O s 10 -2.205765 1 C s 12 -2.185440 1 C py 188 2.026100 7 N s 111 -1.834923 4 C dxx 226 -1.705523 10 H s 93 -1.656669 4 C s 112 -1.642882 4 C dxy Vector 174 Occ=0.000000D+00 E= 3.958899D+00 MO Center= 9.9D-01, -1.1D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.916021 4 C s 99 -1.402588 4 C py 155 -1.250627 6 N s 126 1.116119 5 O s 183 -1.080815 7 N pz 184 1.083670 7 N s 156 1.041798 6 N px 157 0.915351 6 N py 179 0.858084 7 N pz 225 -0.830895 10 H s Vector 175 Occ=0.000000D+00 E= 4.037471D+00 MO Center= -3.4D-01, -1.7D+00, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.613600 3 N s 184 -3.219010 7 N s 155 2.967319 6 N s 99 2.302161 4 C py 11 2.056960 1 C px 12 -1.975587 1 C py 70 -1.952983 3 N py 188 -1.845590 7 N s 69 1.795871 3 N px 97 -1.643000 4 C s Vector 176 Occ=0.000000D+00 E= 4.052507D+00 MO Center= -8.5D-01, 1.5D-01, -7.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.587108 3 N s 71 1.406736 3 N pz 67 -1.165295 3 N pz 63 0.913802 3 N pz 39 -0.868067 2 O s 12 -0.848564 1 C py 73 0.786229 3 N px 216 0.777184 9 H s 69 0.770304 3 N px 99 0.770083 4 C py Vector 177 Occ=0.000000D+00 E= 4.065942D+00 MO Center= -2.4D-02, -1.7D-01, 4.1D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.747147 1 C dxy 39 -1.830094 2 O s 226 -1.685039 10 H s 216 1.437512 9 H s 10 1.429569 1 C s 156 1.344259 6 N px 160 1.187704 6 N px 14 1.159713 1 C s 73 1.142036 3 N px 155 -1.050850 6 N s Vector 178 Occ=0.000000D+00 E= 4.100028D+00 MO Center= 8.2D-01, 1.6D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.310448 3 N s 158 -1.236154 6 N pz 155 1.219467 6 N s 12 -1.149223 1 C py 156 -1.105433 6 N px 154 1.090943 6 N pz 98 -1.072619 4 C px 39 -1.013881 2 O s 97 -0.958588 4 C s 99 0.908526 4 C py Vector 179 Occ=0.000000D+00 E= 4.124738D+00 MO Center= 3.4D-01, 1.7D-01, 4.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.235947 7 N s 157 2.849523 6 N py 39 -2.348764 2 O s 98 -2.081250 4 C px 12 -2.032796 1 C py 70 -1.682623 3 N py 25 1.534618 1 C dxy 186 1.502679 7 N py 188 1.218197 7 N s 82 -1.203918 3 N dxx Vector 180 Occ=0.000000D+00 E= 4.175124D+00 MO Center= -4.5D-01, -9.8D-01, 6.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 3.792983 4 C py 68 3.752632 3 N s 184 -3.491136 7 N s 155 3.362216 6 N s 159 3.258610 6 N s 126 -3.079243 5 O s 97 -2.876750 4 C s 188 -2.586746 7 N s 72 2.010354 3 N s 11 1.878085 1 C px Vector 181 Occ=0.000000D+00 E= 4.220820D+00 MO Center= 4.4D-01, 1.8D-01, 7.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.912452 6 N s 68 3.384889 3 N s 184 2.270139 7 N s 93 -2.091334 4 C s 69 2.030407 3 N px 114 -2.013409 4 C dyy 156 -1.986501 6 N px 111 -1.941642 4 C dxx 101 1.868594 4 C s 159 -1.847019 6 N s Vector 182 Occ=0.000000D+00 E= 4.318156D+00 MO Center= -1.7D-01, -5.6D-01, 6.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.782059 3 N s 97 -3.145587 4 C s 70 -2.717976 3 N py 11 2.655937 1 C px 69 2.577407 3 N px 39 2.465785 2 O s 10 -2.083412 1 C s 155 2.058096 6 N s 72 2.015702 3 N s 98 -1.883395 4 C px Vector 183 Occ=0.000000D+00 E= 4.327448D+00 MO Center= -2.6D-01, 3.1D-01, -2.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.060888 4 C s 68 -4.363661 3 N s 69 -3.294856 3 N px 156 3.219319 6 N px 114 3.167380 4 C dyy 99 -2.861849 4 C py 155 -2.871421 6 N s 184 -2.049986 7 N s 11 1.643450 1 C px 12 1.505514 1 C py Vector 184 Occ=0.000000D+00 E= 4.867874D+00 MO Center= 5.3D-02, -1.3D-02, 4.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.345658 3 N dyz 167 0.918537 6 N dyz 86 -0.910953 3 N dyz 196 0.825464 7 N dyz 173 -0.779704 6 N dyz 202 -0.706900 7 N dyz 194 0.696785 7 N dxz 200 -0.484408 7 N dxz 99 -0.204168 4 C py 115 0.200126 4 C dyz Vector 185 Occ=0.000000D+00 E= 4.902620D+00 MO Center= 1.0D+00, 1.1D-01, 1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.186869 6 N dxz 194 1.044114 7 N dxz 167 -0.968443 6 N dyz 171 -0.879230 6 N dxz 200 -0.724080 7 N dxz 173 0.653119 6 N dyz 184 -0.626689 7 N s 196 0.532631 7 N dyz 155 -0.499191 6 N s 26 -0.466107 1 C dxz Vector 186 Occ=0.000000D+00 E= 4.914137D+00 MO Center= 6.3D-01, -5.7D-01, 1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.747826 7 N s 6 -3.231141 1 C s 24 -2.620655 1 C dxx 27 -2.114012 1 C dyy 185 -2.029209 7 N px 181 -1.943383 7 N px 68 -1.783711 3 N s 7 -1.729303 1 C px 198 1.709187 7 N dxx 10 1.515435 1 C s Vector 187 Occ=0.000000D+00 E= 4.950421D+00 MO Center= 6.6D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.621150 7 N dyz 202 -1.235984 7 N dyz 194 -0.783575 7 N dxz 80 -0.631069 3 N dyz 86 0.580941 3 N dyz 200 0.560016 7 N dxz 28 0.543042 1 C dyz 187 -0.462504 7 N pz 158 0.442365 6 N pz 78 -0.386523 3 N dxz Vector 188 Occ=0.000000D+00 E= 4.978609D+00 MO Center= 3.1D-02, 9.4D-02, 2.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.280586 1 C s 97 -3.244578 4 C s 155 2.630265 6 N s 184 -2.465857 7 N s 93 1.620549 4 C s 66 -1.400531 3 N py 95 -1.306047 4 C py 39 -1.214183 2 O s 83 -1.213932 3 N dxy 157 -1.174244 6 N py Vector 189 Occ=0.000000D+00 E= 4.995841D+00 MO Center= 3.0D-01, 3.1D-01, 5.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.330804 1 C s 167 1.274001 6 N dyz 173 -1.042016 6 N dyz 80 -0.996457 3 N dyz 86 0.836401 3 N dyz 97 -0.791290 4 C s 165 0.644053 6 N dxz 26 -0.610340 1 C dxz 171 -0.591656 6 N dxz 84 0.574743 3 N dxz Vector 190 Occ=0.000000D+00 E= 5.025212D+00 MO Center= -8.1D-01, -3.8D-02, -7.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.613628 3 N dxz 84 -1.458654 3 N dxz 28 0.616903 1 C dyz 80 -0.610941 3 N dyz 68 -0.577812 3 N s 10 0.568978 1 C s 115 -0.558117 4 C dyz 86 0.546502 3 N dyz 38 -0.505506 2 O pz 184 -0.465100 7 N s Vector 191 Occ=0.000000D+00 E= 5.071918D+00 MO Center= 6.5D-01, 2.7D-02, 1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.369498 6 N dxz 171 -1.294296 6 N dxz 194 -1.061466 7 N dxz 200 1.060301 7 N dxz 26 0.721097 1 C dxz 10 0.709071 1 C s 68 -0.649131 3 N s 184 -0.545295 7 N s 80 0.542535 3 N dyz 78 0.529095 3 N dxz Vector 192 Occ=0.000000D+00 E= 5.091366D+00 MO Center= 1.7D-01, 3.5D-01, 2.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.250999 3 N s 184 3.905045 7 N s 97 -2.601693 4 C s 10 -2.424780 1 C s 188 -2.434792 7 N s 157 2.300730 6 N py 159 2.236020 6 N s 186 1.903946 7 N py 126 1.531702 5 O s 155 -1.443719 6 N s Vector 193 Occ=0.000000D+00 E= 5.109810D+00 MO Center= -8.2D-01, -1.6D+00, 7.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.375395 2 O pz 34 -1.115534 2 O pz 42 -0.878752 2 O pz 84 -0.764494 3 N dxz 78 0.748656 3 N dxz 155 -0.614799 6 N s 10 0.528868 1 C s 46 0.421337 2 O pz 188 -0.405339 7 N s 17 -0.397739 1 C pz Vector 194 Occ=0.000000D+00 E= 5.120846D+00 MO Center= -8.9D-02, 3.8D-01, -2.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.776893 1 C s 184 -2.749381 7 N s 155 -1.971718 6 N s 215 1.630611 9 H s 65 1.203632 3 N px 25 1.175482 1 C dxy 82 -1.051289 3 N dxx 97 0.936828 4 C s 185 0.933752 7 N px 6 -0.828490 1 C s Vector 195 Occ=0.000000D+00 E= 5.154130D+00 MO Center= 6.7D-01, 1.5D-01, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.513734 3 N s 170 2.204786 6 N dxy 155 -2.051430 6 N s 157 -2.024138 6 N py 126 -1.799522 5 O s 101 -1.724138 4 C s 14 1.661900 1 C s 98 1.589256 4 C px 39 1.511174 2 O s 93 1.378604 4 C s Vector 196 Occ=0.000000D+00 E= 5.206072D+00 MO Center= -2.8D-01, 2.2D+00, -2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.481486 5 O pz 121 -1.197776 5 O pz 129 -0.884863 5 O pz 133 0.508134 5 O pz 104 -0.476649 4 C pz 171 0.456688 6 N dxz 184 -0.394361 7 N s 84 -0.376367 3 N dxz 165 -0.372860 6 N dxz 78 0.312946 3 N dxz Vector 197 Occ=0.000000D+00 E= 5.229178D+00 MO Center= 1.8D-01, 1.6D-02, 5.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.753208 7 N s 68 2.277102 3 N s 12 -1.957325 1 C py 126 1.945860 5 O s 170 -1.895500 6 N dxy 185 -1.857460 7 N px 83 -1.534771 3 N dxy 199 -1.537673 7 N dxy 11 -1.439389 1 C px 6 -1.418319 1 C s Vector 198 Occ=0.000000D+00 E= 5.278312D+00 MO Center= 6.8D-01, -1.9D-01, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.881203 6 N s 184 -5.701421 7 N s 186 -2.390403 7 N py 39 1.944434 2 O s 12 1.913877 1 C py 159 -1.774916 6 N s 11 1.674909 1 C px 199 1.570159 7 N dxy 193 -1.310342 7 N dxy 97 -1.206479 4 C s Vector 199 Occ=0.000000D+00 E= 5.297235D+00 MO Center= -5.0D-01, -3.5D-02, -3.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.686957 6 N s 188 -3.466022 7 N s 101 -3.318044 4 C s 68 -3.096196 3 N s 155 -3.086900 6 N s 83 -2.996059 3 N dxy 14 2.861176 1 C s 99 -2.168209 4 C py 93 1.981674 4 C s 186 1.676326 7 N py Vector 200 Occ=0.000000D+00 E= 5.328036D+00 MO Center= 6.0D-01, 2.1D-01, 1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.300480 6 N s 184 -2.126903 7 N s 99 1.926402 4 C py 126 -1.449384 5 O s 156 -1.266537 6 N px 130 -1.053262 5 O s 170 -0.987573 6 N dxy 186 -0.966518 7 N py 112 0.960029 4 C dxy 98 -0.940982 4 C px Vector 201 Occ=0.000000D+00 E= 5.396684D+00 MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.149904 1 C s 188 -2.156118 7 N s 159 1.653122 6 N s 14 1.380898 1 C s 216 -1.292441 9 H s 73 -1.201367 3 N px 6 -1.122320 1 C s 24 -1.095177 1 C dxx 85 1.096071 3 N dyy 11 1.083634 1 C px Vector 202 Occ=0.000000D+00 E= 5.594645D+00 MO Center= 7.8D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.541311 7 N s 155 -3.784208 6 N s 159 2.997390 6 N s 188 -2.682599 7 N s 25 2.663107 1 C dxy 180 -1.898272 7 N s 97 -1.774420 4 C s 101 -1.713550 4 C s 225 1.697962 10 H s 203 -1.462180 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.759137D+00 MO Center= -4.8D-02, 2.3D-01, 3.1D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.697669 7 N s 159 -2.458756 6 N s 72 2.336124 3 N s 215 2.310271 9 H s 112 -2.261487 4 C dxy 65 1.752821 3 N px 225 -1.654214 10 H s 152 1.636287 6 N px 68 -1.386805 3 N s 69 1.381454 3 N px Vector 204 Occ=0.000000D+00 E= 5.794873D+00 MO Center= 2.9D-01, 1.8D-01, 5.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.043413 4 C s 114 -1.628746 4 C dyy 126 1.443678 5 O s 99 -1.431454 4 C py 156 1.367334 6 N px 12 1.234698 1 C py 82 1.196247 3 N dxx 226 -1.146100 10 H s 160 1.103419 6 N px 215 -1.107075 9 H s Vector 205 Occ=0.000000D+00 E= 5.802426D+00 MO Center= -3.0D-01, -8.4D-01, 6.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.371014 7 N s 112 2.249241 4 C dxy 68 -1.960182 3 N s 69 -1.738828 3 N px 10 1.680521 1 C s 159 1.599976 6 N s 12 1.557359 1 C py 72 -1.551202 3 N s 83 -1.451772 3 N dxy 25 1.441668 1 C dxy Vector 206 Occ=0.000000D+00 E= 5.964603D+00 MO Center= -1.8D-01, -6.0D-01, 6.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.513000 6 N s 27 -2.167849 1 C dyy 68 1.873736 3 N s 7 1.600762 1 C px 112 1.433152 4 C dxy 11 1.418500 1 C px 184 -1.421982 7 N s 114 -1.411920 4 C dyy 72 1.310629 3 N s 69 1.291354 3 N px Vector 207 Occ=0.000000D+00 E= 6.011670D+00 MO Center= -5.7D-02, 3.2D-01, 1.4D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.694806 3 N s 215 -3.577043 9 H s 225 3.061436 10 H s 155 -2.584419 6 N s 82 2.207583 3 N dxx 170 -1.876454 6 N dxy 159 1.841586 6 N s 72 -1.791142 3 N s 156 -1.652064 6 N px 69 -1.611929 3 N px Vector 208 Occ=0.000000D+00 E= 6.285005D+00 MO Center= -5.9D-01, -1.4D+00, 8.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.529470 1 C dxy 37 -2.001671 2 O py 8 -1.570409 1 C py 27 1.448712 1 C dyy 54 -1.360464 2 O dxy 7 -1.245764 1 C px 155 -1.246933 6 N s 93 1.238034 4 C s 101 -1.169337 4 C s 33 1.132785 2 O py Vector 209 Occ=0.000000D+00 E= 6.613254D+00 MO Center= -2.9D-01, 1.7D+00, -1.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.510371 4 C dyy 95 2.860099 4 C py 124 2.373681 5 O py 93 2.071568 4 C s 25 -1.779556 1 C dxy 143 -1.694269 5 O dyy 155 -1.691610 6 N s 126 -1.622917 5 O s 112 -1.511108 4 C dxy 128 1.474053 5 O py Vector 210 Occ=0.000000D+00 E= 6.841889D+00 MO Center= -4.2D-01, 1.7D+00, -2.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.700702 5 O dxz 142 -0.884965 5 O dxz 49 0.624105 2 O dxz 113 0.427987 4 C dxz 138 0.399671 5 O dyz 51 -0.388181 2 O dyz 55 -0.369020 2 O dxz 134 -0.243467 5 O dxx 57 0.233154 2 O dyz 144 -0.209778 5 O dyz Vector 211 Occ=0.000000D+00 E= 6.863857D+00 MO Center= -8.3D-01, -1.5D+00, 5.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.626332 2 O dxz 55 -0.984722 2 O dxz 136 -0.728956 5 O dxz 51 -0.619470 2 O dyz 142 0.390729 5 O dxz 57 0.388551 2 O dyz 26 0.346126 1 C dxz 52 0.293055 2 O dzz 28 -0.286435 1 C dyz 113 -0.243128 4 C dxz Vector 212 Occ=0.000000D+00 E= 6.910583D+00 MO Center= -3.3D-01, 2.3D+00, -2.5D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.407248 4 C dyy 126 -0.989964 5 O s 134 -0.929152 5 O dxx 95 0.874076 4 C py 139 0.868815 5 O dzz 112 -0.857651 4 C dxy 93 0.671735 4 C s 99 0.673836 4 C py 159 0.656692 6 N s 124 0.651320 5 O py Vector 213 Occ=0.000000D+00 E= 6.930240D+00 MO Center= -9.1D-01, -2.0D+00, 9.5D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.798836 2 O dyz 57 -1.214888 2 O dyz 49 0.779305 2 O dxz 28 -0.633007 1 C dyz 55 -0.513561 2 O dxz 26 -0.440371 1 C dxz 42 -0.344585 2 O pz 84 0.258612 3 N dxz 138 -0.191761 5 O dyz 136 0.187379 5 O dxz Vector 214 Occ=0.000000D+00 E= 7.086669D+00 MO Center= -3.4D-01, 2.3D+00, -2.6D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.899705 5 O dyz 144 -1.413616 5 O dyz 115 -0.986118 4 C dyz 129 0.529649 5 O pz 135 -0.322177 5 O dxy 136 -0.319022 5 O dxz 171 0.268675 6 N dxz 139 -0.259325 5 O dzz 142 0.239231 5 O dxz 141 0.237430 5 O dxy Vector 215 Occ=0.000000D+00 E= 7.183068D+00 MO Center= -9.0D-01, -2.0D+00, 9.5D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.549367 2 O s 40 1.898470 2 O px 27 -1.662401 1 C dyy 205 -1.602685 8 H s 184 1.466203 7 N s 47 -1.069441 2 O dxx 25 1.047840 1 C dxy 6 -1.017452 1 C s 159 -0.994799 6 N s 58 -0.946687 2 O dzz Vector 216 Occ=0.000000D+00 E= 7.294817D+00 MO Center= -6.9D-01, -4.5D-01, -3.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.167628 2 O s 126 3.092086 5 O s 41 1.486092 2 O py 159 -1.462034 6 N s 128 -1.437636 5 O py 24 -1.367604 1 C dxx 111 -1.267927 4 C dxx 114 -1.268150 4 C dyy 6 -1.162908 1 C s 25 -1.126127 1 C dxy Vector 217 Occ=0.000000D+00 E= 7.308902D+00 MO Center= -3.3D-01, 2.4D+00, -2.6D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.658582 4 C dxy 135 -1.811951 5 O dxy 141 1.726680 5 O dxy 127 -1.003289 5 O px 184 -0.957329 7 N s 159 0.707658 6 N s 151 0.680817 6 N s 111 -0.609263 4 C dxx 39 -0.604387 2 O s 64 -0.585745 3 N s Vector 218 Occ=0.000000D+00 E= 7.361719D+00 MO Center= -5.9D-01, 2.4D-01, -8.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.956064 5 O s 39 5.460008 2 O s 99 2.747581 4 C py 114 2.670956 4 C dyy 12 2.562015 1 C py 128 2.541367 5 O py 184 -1.705833 7 N s 93 1.502447 4 C s 24 -1.461319 1 C dxx 6 -1.343246 1 C s Vector 219 Occ=0.000000D+00 E= 7.445713D+00 MO Center= -8.9D-01, -1.8D+00, 7.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.160754 7 N s 126 2.891911 5 O s 159 -2.721621 6 N s 101 2.578282 4 C s 41 -2.477213 2 O py 54 -2.272954 2 O dxy 11 -2.230132 1 C px 14 -2.221761 1 C s 184 2.075025 7 N s 48 1.974415 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.782583D+00 MO Center= -2.8D-01, -7.8D-01, 7.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.239693 1 C s 6 5.561337 1 C s 97 3.559412 4 C s 18 -3.077454 1 C dxx 23 -3.078673 1 C dzz 21 -3.043188 1 C dyy 24 -2.962576 1 C dxx 27 -2.928644 1 C dyy 29 -2.895863 1 C dzz 93 1.779470 4 C s Vector 221 Occ=0.000000D+00 E= 8.874313D+00 MO Center= -1.2D-01, 1.1D+00, -9.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.031581 4 C s 93 5.453198 4 C s 159 -3.583797 6 N s 114 -3.199352 4 C dyy 188 3.103214 7 N s 108 -3.054724 4 C dyy 110 -3.016350 4 C dzz 105 -2.986316 4 C dxx 116 -2.842987 4 C dzz 111 -2.787566 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273198D+01 MO Center= 1.0D+00, -2.2D-01, 1.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.216554 7 N s 155 -5.945513 6 N s 188 -5.056576 7 N s 180 4.941441 7 N s 159 4.486278 6 N s 151 -3.812806 6 N s 14 2.711549 1 C s 197 -2.516380 7 N dzz 192 -2.502762 7 N dxx 195 -2.443843 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281687D+01 MO Center= -9.8D-01, 1.7D-01, -1.1D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.713721 3 N s 64 6.412437 3 N s 81 -3.278075 3 N dzz 79 -3.231824 3 N dyy 76 -3.203273 3 N dxx 82 -3.057520 3 N dxx 85 -2.965905 3 N dyy 87 -2.821874 3 N dzz 72 -1.998477 3 N s 60 -1.884918 3 N s Vector 224 Occ=0.000000D+00 E= 1.288369D+01 MO Center= 1.0D+00, 4.1D-02, 1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.358283 6 N s 151 5.232711 6 N s 180 4.587227 7 N s 184 3.899543 7 N s 166 -2.559726 6 N dyy 168 -2.516087 6 N dzz 163 -2.474682 6 N dxx 172 -2.191556 6 N dyy 169 -2.122960 6 N dxx 195 -2.123373 7 N dyy Vector 225 Occ=0.000000D+00 E= 1.767265D+01 MO Center= -8.6D-01, -1.6D+00, 5.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.180901 2 O s 39 6.158230 2 O s 47 -3.116677 2 O dxx 50 -3.109021 2 O dyy 52 -3.123952 2 O dzz 122 2.798107 5 O s 56 -2.642063 2 O dyy 58 -2.621252 2 O dzz 43 -2.600957 2 O s 53 -2.610581 2 O dxx Vector 226 Occ=0.000000D+00 E= 1.777562D+01 MO Center= -4.1D-01, 1.8D+00, -2.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.972732 5 O s 122 6.944228 5 O s 39 -3.214902 2 O s 137 -3.130136 5 O dyy 134 -3.109013 5 O dxx 139 -3.115886 5 O dzz 99 -3.025124 4 C py 140 -2.777715 5 O dxx 145 -2.763295 5 O dzz 155 -2.713712 6 N s Vector 227 Occ=0.000000D+00 E= 3.579220D+01 MO Center= -1.0D-01, 1.2D+00, -9.5D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.487078 4 C s 93 5.124428 4 C s 89 -4.536041 4 C s 159 -4.004407 6 N s 111 -3.378034 4 C dxx 116 -3.371885 4 C dzz 114 -3.274646 4 C dyy 188 3.204883 7 N s 110 -2.857791 4 C dzz 105 -2.765646 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.588178D+01 MO Center= -2.9D-01, -9.0D-01, 8.2D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.875339 1 C s 6 5.294152 1 C s 2 -4.548277 1 C s 29 -3.344143 1 C dzz 97 3.286963 4 C s 27 -3.249202 1 C dyy 24 -3.181177 1 C dxx 23 -2.870051 1 C dzz 18 -2.749694 1 C dxx 21 -2.736073 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.024877D+01 MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.943055 7 N s 180 4.265203 7 N s 188 -3.760201 7 N s 176 -3.551030 7 N s 68 3.299654 3 N s 155 3.107656 6 N s 151 2.568864 6 N s 201 -2.209742 7 N dyy 203 -2.149117 7 N dzz 175 2.113696 7 N s Vector 230 Occ=0.000000D+00 E= 5.118230D+01 MO Center= 7.4D-01, 4.9D-02, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.251861 6 N s 184 -6.919191 7 N s 188 5.260333 7 N s 159 -4.872343 6 N s 68 3.994397 3 N s 147 -3.218367 6 N s 151 3.136197 6 N s 180 -2.745639 7 N s 176 2.657479 7 N s 14 -2.595106 1 C s Vector 231 Occ=0.000000D+00 E= 5.136058D+01 MO Center= -4.1D-01, 2.9D-01, -4.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.058291 3 N s 155 -4.497549 6 N s 64 4.102416 3 N s 159 4.039478 6 N s 60 -3.833367 3 N s 82 -2.906478 3 N dxx 72 -2.880161 3 N s 85 -2.721102 3 N dyy 151 -2.572376 6 N s 87 -2.536341 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.707185D+01 MO Center= -5.7D-01, 6.2D-01, -1.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.745453 5 O s 122 3.986424 5 O s 39 3.608891 2 O s 118 -3.379894 5 O s 35 3.347113 2 O s 31 -2.726838 2 O s 117 2.115178 5 O s 140 -1.991553 5 O dxx 145 -1.987794 5 O dzz 43 -1.971364 2 O s Vector 233 Occ=0.000000D+00 E= 6.741585D+01 MO Center= -7.0D-01, -3.5D-01, -4.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.864441 2 O s 126 -5.851344 5 O s 35 3.986010 2 O s 31 -3.407473 2 O s 122 -3.041534 5 O s 184 -3.054031 7 N s 118 2.739819 5 O s 99 2.707680 4 C py 155 2.572686 6 N s 30 2.121309 2 O s center of mass -------------- x = -0.19937160 y = 0.10929415 z = 0.01767915 moments of inertia (a.u.) ------------------ 796.050757783758 -71.687161853650 -25.808758620665 -71.687161853650 249.656868276879 66.603567701947 -25.808758620665 66.603567701947 1025.596153177393 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.046389 5.148907 5.148907 -10.344203 1 0 1 0 -1.291917 -2.690916 -2.690916 4.089916 1 0 0 1 0.125280 -0.473908 -0.473908 1.073096 2 2 0 0 -25.453432 -80.719370 -80.719370 135.985307 2 1 1 0 2.232467 -18.270378 -18.270378 38.773223 2 1 0 1 0.104226 -6.900018 -6.900018 13.904261 2 0 2 0 -33.161792 -221.560577 -221.560577 409.959361 2 0 1 1 0.498954 17.423736 17.423736 -34.348518 2 0 0 2 -30.208272 -17.748676 -17.748676 5.289080 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.563609 -1.841229 0.165107 0.000040 0.000326 0.001312 2 O -1.748967 -4.062642 0.196593 0.000517 -0.000482 -0.000542 3 N -1.901029 0.322936 -0.220403 -0.000838 -0.001679 -0.000639 4 C -0.187543 2.349302 -0.194454 0.001035 -0.000209 0.000241 5 O -0.628626 4.566237 -0.497109 -0.000168 0.000775 -0.000592 6 N 2.043660 1.133423 0.255615 -0.000250 -0.000732 0.000580 7 N 1.816926 -1.470752 0.434398 0.000004 0.000490 -0.000798 8 H -0.503606 -5.357127 0.492747 -0.000409 0.000469 -0.000088 9 H -3.779231 0.512934 -0.412184 0.000257 0.000789 0.000501 10 H 3.749393 1.957660 0.285472 -0.000189 0.000253 0.000023 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 13.86 | ---------------------------------------- | WALL | 0.01 | 13.88 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 22 -392.70910556 -4.7D-05 0.00087 0.00025 0.01278 0.04532 2318.6 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33251 -0.00005 2 Stretch 1 3 1.36163 -0.00025 3 Stretch 1 7 1.28283 0.00004 4 Stretch 2 8 0.96338 -0.00062 5 Stretch 3 4 1.40435 0.00053 6 Stretch 3 9 1.00412 -0.00023 7 Stretch 4 5 1.20682 0.00087 8 Stretch 4 6 1.36556 -0.00032 9 Stretch 6 7 1.38651 -0.00033 10 Stretch 6 10 1.00262 -0.00006 11 Bend 1 2 8 107.89628 -0.00004 12 Bend 1 3 4 107.76701 -0.00026 13 Bend 1 3 9 127.86759 0.00051 14 Bend 1 7 6 103.25534 0.00024 15 Bend 2 1 3 119.94553 0.00006 16 Bend 2 1 7 126.56189 -0.00001 17 Bend 3 1 7 113.48526 -0.00005 18 Bend 3 4 5 128.03060 -0.00002 19 Bend 3 4 6 101.54831 -0.00006 20 Bend 4 3 9 124.30703 -0.00025 21 Bend 4 6 7 113.91507 0.00013 22 Bend 4 6 10 125.18225 -0.00023 23 Bend 5 4 6 130.42108 0.00008 24 Bend 7 6 10 120.61125 0.00008 25 Torsion 1 3 4 5 179.08903 -0.00011 26 Torsion 1 3 4 6 -0.90421 -0.00009 27 Torsion 1 7 6 4 -1.76075 -0.00019 28 Torsion 1 7 6 10 -175.87335 -0.00002 29 Torsion 2 1 3 4 -179.20990 0.00021 30 Torsion 2 1 3 9 3.50082 0.00023 31 Torsion 2 1 7 6 -179.90257 -0.00013 32 Torsion 3 1 2 8 -179.92986 -0.00012 33 Torsion 3 1 7 6 1.09107 0.00011 34 Torsion 3 4 6 7 1.65019 0.00017 35 Torsion 3 4 6 10 175.44956 0.00002 36 Torsion 4 3 1 7 -0.13096 -0.00001 37 Torsion 5 4 3 9 -3.50150 -0.00011 38 Torsion 5 4 6 7 -178.34281 0.00019 39 Torsion 5 4 6 10 -4.54345 0.00004 40 Torsion 6 4 3 9 176.50526 -0.00009 41 Torsion 7 1 2 8 1.12188 0.00013 42 Torsion 7 1 3 9 -177.42024 0.00001 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 2319.9 Time prior to 1st pass: 2319.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7091118244 -6.95D+02 7.42D-05 6.42D-05 2326.7 d= 0,ls=0.0,diis 2 -392.7091210952 -9.27D-06 9.01D-06 1.83D-06 2333.6 d= 0,ls=0.0,diis 3 -392.7091214316 -3.36D-07 1.93D-06 7.33D-07 2342.8 Total DFT energy = -392.709121431606 One electron energy = -1134.673892929797 Coulomb energy = 489.002739443555 Exchange-Corr. energy = -49.824703497316 Nuclear repulsion energy = 302.786735551952 Numeric. integr. density = 51.999986632372 Total iterative time = 22.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970454D+01 MO Center= -9.3D-01, -2.1D+00, 1.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553998 2 O s 31 0.464392 2 O s 39 0.025273 2 O s Vector 2 Occ=2.000000D+00 E=-1.960220D+01 MO Center= -3.3D-01, 2.4D+00, -2.6D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553997 5 O s 118 0.464457 5 O s 126 0.029931 5 O s Vector 3 Occ=2.000000D+00 E=-1.482377D+01 MO Center= 1.1D+00, 6.0D-01, 1.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560329 6 N s 147 0.458879 6 N s 155 0.039742 6 N s Vector 4 Occ=2.000000D+00 E=-1.481974D+01 MO Center= -1.0D+00, 1.7D-01, -1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560312 3 N s 60 0.458888 3 N s 68 0.038193 3 N s Vector 5 Occ=2.000000D+00 E=-1.479212D+01 MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560345 7 N s 176 0.458862 7 N s 184 0.041087 7 N s 188 -0.029106 7 N s Vector 6 Occ=2.000000D+00 E=-1.069547D+01 MO Center= -3.0D-01, -9.7D-01, 8.6D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566484 1 C s 2 0.453216 1 C s 10 0.069948 1 C s 6 0.028093 1 C s Vector 7 Occ=2.000000D+00 E=-1.069090D+01 MO Center= -1.0D-01, 1.2D+00, -1.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566502 4 C s 89 0.453284 4 C s 97 0.068629 4 C s 93 0.026718 4 C s Vector 8 Occ=2.000000D+00 E=-1.260728D+00 MO Center= -4.7D-01, -1.4D+00, 9.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.404866 2 O s 39 0.250370 2 O s 6 0.212067 1 C s 64 0.153489 3 N s 180 0.142845 7 N s 31 -0.138218 2 O s 151 0.128799 6 N s 10 0.099343 1 C s 93 0.090828 4 C s 2 -0.088599 1 C s Vector 9 Occ=2.000000D+00 E=-1.209623D+00 MO Center= -1.2D-01, 1.4D-01, -6.9D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.273686 2 O s 151 -0.231545 6 N s 122 -0.222910 5 O s 93 -0.209262 4 C s 39 0.198069 2 O s 126 -0.171880 5 O s 64 -0.165234 3 N s 180 -0.131547 7 N s 97 -0.095904 4 C s 31 -0.093475 2 O s Vector 10 Occ=2.000000D+00 E=-1.147366D+00 MO Center= -3.0D-02, 1.2D+00, -9.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.397440 5 O s 126 0.264524 5 O s 180 -0.198248 7 N s 151 -0.163058 6 N s 118 -0.136878 5 O s 35 0.124694 2 O s 93 0.116038 4 C s 95 0.113509 4 C py 91 0.096262 4 C py 6 -0.089217 1 C s Vector 11 Occ=2.000000D+00 E=-1.047776D+00 MO Center= -3.4D-01, 1.2D-01, -2.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.419664 3 N s 151 -0.234923 6 N s 68 0.183918 3 N s 180 -0.172629 7 N s 60 -0.144144 3 N s 155 -0.124085 6 N s 184 -0.098159 7 N s 59 -0.092863 3 N s 147 0.082825 6 N s 6 0.075205 1 C s Vector 12 Occ=2.000000D+00 E=-9.402645D-01 MO Center= 5.3D-01, 3.2D-03, 1.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.301574 6 N s 180 -0.297665 7 N s 6 -0.216443 1 C s 122 -0.140014 5 O s 155 0.139205 6 N s 93 0.135457 4 C s 184 -0.119600 7 N s 35 0.112458 2 O s 147 -0.101284 6 N s 176 0.100419 7 N s Vector 13 Occ=2.000000D+00 E=-7.755961D-01 MO Center= -2.0D-01, -3.9D-01, 4.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.212226 4 C s 37 -0.179969 2 O py 66 0.154204 3 N py 152 -0.139822 6 N px 6 -0.138224 1 C s 7 0.130510 1 C px 33 -0.121211 2 O py 41 -0.118211 2 O py 225 -0.116640 10 H s 151 -0.114595 6 N s Vector 14 Occ=2.000000D+00 E=-7.561895D-01 MO Center= -3.0D-01, -1.6D-01, 1.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.237034 1 C s 180 -0.167931 7 N s 65 0.156930 3 N px 93 0.152854 4 C s 215 -0.145889 9 H s 37 0.140611 2 O py 64 -0.139192 3 N s 152 -0.129887 6 N px 68 -0.115446 3 N s 153 0.113823 6 N py Vector 15 Occ=2.000000D+00 E=-6.633860D-01 MO Center= -2.9D-01, -4.3D-01, 3.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.197789 1 C py 66 -0.156533 3 N py 93 -0.149809 4 C s 182 0.147440 7 N py 153 -0.143540 6 N py 4 0.128219 1 C py 37 -0.128587 2 O py 65 0.128421 3 N px 126 0.123744 5 O s 215 -0.121043 9 H s Vector 16 Occ=2.000000D+00 E=-6.350094D-01 MO Center= -1.1D-01, -6.5D-01, 7.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.214503 2 O py 153 -0.162791 6 N py 66 0.146241 3 N py 33 0.144205 2 O py 41 0.142928 2 O py 205 -0.133681 8 H s 8 -0.125654 1 C py 93 0.114697 4 C s 94 -0.111768 4 C px 149 -0.106753 6 N py Vector 17 Occ=2.000000D+00 E=-5.994840D-01 MO Center= -1.6D-02, 2.7D-01, -1.8D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.197232 6 N px 65 0.182487 3 N px 225 0.142091 10 H s 94 -0.138480 4 C px 148 0.132245 6 N px 215 -0.129820 9 H s 61 0.121163 3 N px 9 -0.119835 1 C pz 96 -0.111226 4 C pz 156 0.103706 6 N px Vector 18 Occ=2.000000D+00 E=-5.932472D-01 MO Center= -7.5D-02, 4.3D-02, 2.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.148527 1 C pz 67 0.145092 3 N pz 94 -0.137519 4 C px 152 0.137815 6 N px 38 0.130170 2 O pz 154 0.127500 6 N pz 65 0.123260 3 N px 71 0.114776 3 N pz 183 0.114151 7 N pz 42 0.111773 2 O pz Vector 19 Occ=2.000000D+00 E=-5.334507D-01 MO Center= -5.0D-01, 7.4D-01, -1.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.265130 5 O s 124 0.251253 5 O py 36 0.222868 2 O px 122 0.206250 5 O s 120 0.177915 5 O py 95 -0.174491 4 C py 40 0.173157 2 O px 128 0.159907 5 O py 32 0.151975 2 O px 93 -0.146325 4 C s Vector 20 Occ=2.000000D+00 E=-5.119352D-01 MO Center= -4.1D-01, -4.7D-01, 6.4D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.298001 2 O pz 42 0.260609 2 O pz 34 0.199171 2 O pz 96 -0.179995 4 C pz 125 -0.143026 5 O pz 154 -0.129751 6 N pz 129 -0.122482 5 O pz 92 -0.113571 4 C pz 9 0.112881 1 C pz 158 -0.110476 6 N pz Vector 21 Occ=2.000000D+00 E=-5.111560D-01 MO Center= -4.5D-01, -2.7D-01, -2.1D-04, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.269351 2 O px 40 0.211494 2 O px 39 -0.195919 2 O s 32 0.183482 2 O px 124 -0.180280 5 O py 126 -0.150131 5 O s 95 0.131568 4 C py 122 -0.131502 5 O s 120 -0.128325 5 O py 35 -0.126473 2 O s Vector 22 Occ=2.000000D+00 E=-4.295579D-01 MO Center= 2.1D-01, 4.0D-01, 8.9D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.224974 5 O pz 183 -0.214820 7 N pz 129 0.190674 5 O pz 154 -0.182520 6 N pz 187 -0.176557 7 N pz 38 0.158514 2 O pz 158 -0.153764 6 N pz 121 0.150663 5 O pz 42 0.145477 2 O pz 179 -0.138758 7 N pz Vector 23 Occ=2.000000D+00 E=-4.258339D-01 MO Center= 7.9D-01, -3.1D-01, 1.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.252677 7 N s 181 0.250746 7 N px 184 0.211788 7 N s 185 0.212473 7 N px 177 0.176233 7 N px 182 -0.172061 7 N py 186 -0.151724 7 N py 6 -0.140897 1 C s 123 0.138450 5 O px 151 -0.128033 6 N s Vector 24 Occ=2.000000D+00 E=-3.943632D-01 MO Center= -5.3D-01, 9.5D-02, -4.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.323841 3 N pz 71 0.297397 3 N pz 63 0.208014 3 N pz 38 -0.174443 2 O pz 154 -0.174412 6 N pz 42 -0.163691 2 O pz 158 -0.160039 6 N pz 125 -0.132853 5 O pz 34 -0.116676 2 O pz 129 -0.115131 5 O pz Vector 25 Occ=2.000000D+00 E=-3.570519D-01 MO Center= -1.2D-01, 1.6D+00, -1.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.363835 5 O px 127 0.330838 5 O px 119 0.246982 5 O px 184 -0.146837 7 N s 159 -0.144411 6 N s 112 0.143463 4 C dxy 66 0.127731 3 N py 182 0.107971 7 N py 153 -0.093689 6 N py 152 0.089617 6 N px Vector 26 Occ=2.000000D+00 E=-2.907037D-01 MO Center= 3.1D-01, 2.9D-01, 4.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.245003 6 N pz 154 0.236221 6 N pz 183 -0.228716 7 N pz 187 -0.225024 7 N pz 125 -0.214543 5 O pz 129 -0.199178 5 O pz 9 -0.164272 1 C pz 13 -0.155714 1 C pz 150 0.154248 6 N pz 179 -0.150638 7 N pz Vector 27 Occ=0.000000D+00 E=-1.153798D-02 MO Center= -6.8D-01, -2.3D+00, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.833301 4 C s 207 -1.717032 8 H s 188 1.538542 7 N s 16 -1.474819 1 C py 14 -1.420442 1 C s 72 1.229177 3 N s 217 -0.969204 9 H s 103 -0.605328 4 C py 73 -0.456720 3 N px 227 -0.446391 10 H s Vector 28 Occ=0.000000D+00 E= 6.612273D-03 MO Center= 2.8D-01, -3.9D-01, 7.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.599785 8 H s 227 -1.481894 10 H s 217 -1.323939 9 H s 16 1.078399 1 C py 188 1.001228 7 N s 160 0.696461 6 N px 161 0.528410 6 N py 226 -0.520503 10 H s 73 -0.485044 3 N px 130 0.456076 5 O s Vector 29 Occ=0.000000D+00 E= 1.168064D-02 MO Center= 1.9D-01, 4.6D-01, -1.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.187703 9 H s 227 -2.176272 10 H s 188 1.971618 7 N s 14 -1.609233 1 C s 160 1.551683 6 N px 73 1.534302 3 N px 101 1.522674 4 C s 159 -1.483275 6 N s 16 -0.952394 1 C py 216 0.767059 9 H s Vector 30 Occ=0.000000D+00 E= 4.183764D-02 MO Center= -2.9D-01, -3.9D-01, 3.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.599408 1 C pz 104 0.978754 4 C pz 75 -0.700933 3 N pz 160 0.515591 6 N px 73 0.456899 3 N px 191 -0.438793 7 N pz 16 0.326343 1 C py 226 -0.290017 10 H s 46 -0.239634 2 O pz 216 0.227959 9 H s Vector 31 Occ=0.000000D+00 E= 5.160502D-02 MO Center= -9.0D-02, -4.0D-02, 3.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.389183 1 C s 101 5.040195 4 C s 72 -3.454290 3 N s 188 -3.152156 7 N s 97 1.907991 4 C s 10 1.877980 1 C s 217 -1.661430 9 H s 227 -1.582591 10 H s 159 -1.485382 6 N s 73 -1.459507 3 N px Vector 32 Occ=0.000000D+00 E= 5.986492D-02 MO Center= -1.2D+00, 8.3D-01, -1.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.674862 4 C s 103 -3.672799 4 C py 16 -2.966300 1 C py 159 -2.714085 6 N s 15 -2.397497 1 C px 72 -2.401820 3 N s 130 2.129338 5 O s 43 -2.091222 2 O s 207 -1.901084 8 H s 10 1.434676 1 C s Vector 33 Occ=0.000000D+00 E= 6.224751D-02 MO Center= 4.2D-01, -3.2D-01, 1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.929002 7 N s 15 -4.283701 1 C px 159 -2.764234 6 N s 72 -2.162905 3 N s 16 2.130088 1 C py 101 1.732354 4 C s 102 1.695657 4 C px 217 -1.615989 9 H s 130 -1.599725 5 O s 103 1.347932 4 C py Vector 34 Occ=0.000000D+00 E= 7.020683D-02 MO Center= 2.0D-01, -4.1D-01, 6.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.793750 4 C s 13 -0.674850 1 C pz 191 0.554797 7 N pz 72 -0.424249 3 N s 159 -0.399926 6 N s 187 0.373044 7 N pz 104 -0.336361 4 C pz 162 -0.335335 6 N pz 9 -0.327280 1 C pz 14 0.273737 1 C s Vector 35 Occ=0.000000D+00 E= 8.399664D-02 MO Center= -3.6D-01, 3.5D-01, -3.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.085414 1 C pz 104 -1.736105 4 C pz 191 -0.761213 7 N pz 160 -0.673017 6 N px 100 0.460595 4 C pz 162 0.400906 6 N pz 46 -0.385603 2 O pz 75 -0.381093 3 N pz 226 0.363027 10 H s 133 0.281225 5 O pz Vector 36 Occ=0.000000D+00 E= 9.158022D-02 MO Center= -2.7D-01, 9.5D-01, -1.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.858788 4 C pz 17 -0.959973 1 C pz 162 -0.757546 6 N pz 133 -0.657408 5 O pz 100 0.593527 4 C pz 75 -0.534806 3 N pz 191 0.508817 7 N pz 102 -0.374833 4 C px 13 0.317523 1 C pz 96 0.285318 4 C pz Vector 37 Occ=0.000000D+00 E= 9.644146D-02 MO Center= 2.4D-02, -8.0D-01, 6.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.234594 7 N s 72 6.668186 3 N s 14 5.276625 1 C s 159 4.669864 6 N s 16 -4.471412 1 C py 101 -3.825849 4 C s 207 -3.723983 8 H s 103 3.508524 4 C py 43 -3.058307 2 O s 102 2.905398 4 C px Vector 38 Occ=0.000000D+00 E= 1.088991D-01 MO Center= -1.4D-01, 9.5D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.525110 6 N s 14 8.359671 1 C s 101 -7.788437 4 C s 102 -6.502491 4 C px 72 -3.426598 3 N s 227 3.113622 10 H s 103 3.059333 4 C py 217 -3.021853 9 H s 188 -2.695972 7 N s 15 -2.361951 1 C px Vector 39 Occ=0.000000D+00 E= 1.179147D-01 MO Center= 8.2D-02, -9.9D-01, 1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.124534 4 C s 14 -17.303660 1 C s 188 11.925770 7 N s 16 -10.601595 1 C py 159 -8.515076 6 N s 103 -7.763682 4 C py 207 -3.219451 8 H s 74 -2.776049 3 N py 190 2.727115 7 N py 161 2.630615 6 N py Vector 40 Occ=0.000000D+00 E= 1.366171D-01 MO Center= 1.8D-01, 1.7D-01, 1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.353245 6 N s 188 -1.742170 7 N s 73 -1.148045 3 N px 75 1.129396 3 N pz 161 -1.103617 6 N py 160 -1.066852 6 N px 16 1.024002 1 C py 162 -0.995250 6 N pz 101 -0.968093 4 C s 190 -0.769623 7 N py Vector 41 Occ=0.000000D+00 E= 1.382140D-01 MO Center= -2.6D+00, 2.0D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.451585 1 C s 159 9.484304 6 N s 101 -7.381363 4 C s 16 7.294201 1 C py 73 -6.335158 3 N px 188 -5.821737 7 N s 217 -4.996695 9 H s 72 -4.950469 3 N s 103 3.374386 4 C py 10 3.138394 1 C s Vector 42 Occ=0.000000D+00 E= 1.439771D-01 MO Center= 1.0D+00, 4.6D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.495514 7 N s 14 6.972223 1 C s 159 -6.798786 6 N s 161 5.245710 6 N py 101 -4.152426 4 C s 190 3.831115 7 N py 160 3.536191 6 N px 72 2.482866 3 N s 227 -2.451721 10 H s 74 1.858365 3 N py Vector 43 Occ=0.000000D+00 E= 1.529774D-01 MO Center= 1.7D+00, 5.1D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.083840 7 N s 159 -6.803836 6 N s 160 -4.398347 6 N px 190 4.177168 7 N py 227 3.442313 10 H s 73 -3.308805 3 N px 101 -2.978629 4 C s 161 2.509774 6 N py 97 -1.925484 4 C s 16 -1.891544 1 C py Vector 44 Occ=0.000000D+00 E= 1.725351D-01 MO Center= -4.0D-01, -1.2D+00, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.905352 4 C s 16 -12.241311 1 C py 14 -9.649869 1 C s 159 -6.684866 6 N s 10 5.254185 1 C s 103 -5.131339 4 C py 188 4.692799 7 N s 207 -4.044266 8 H s 190 3.689202 7 N py 160 -2.468889 6 N px Vector 45 Occ=0.000000D+00 E= 1.854114D-01 MO Center= 3.8D-01, -5.2D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.828654 4 C s 97 -3.323259 4 C s 15 -2.621743 1 C px 188 -2.403216 7 N s 189 2.409309 7 N px 103 -2.389762 4 C py 160 -2.152144 6 N px 16 -2.038833 1 C py 72 -2.029101 3 N s 43 -1.991345 2 O s Vector 46 Occ=0.000000D+00 E= 2.005039D-01 MO Center= -1.8D-01, 2.6D-01, 1.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.353405 4 C s 72 -5.164173 3 N s 16 -4.843646 1 C py 159 -4.805696 6 N s 14 -4.276539 1 C s 97 3.342234 4 C s 103 -3.171634 4 C py 104 1.649842 4 C pz 74 -1.638236 3 N py 75 -1.640006 3 N pz Vector 47 Occ=0.000000D+00 E= 2.006851D-01 MO Center= 1.2D-01, 1.3D-01, -9.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 13.438653 4 C s 159 -5.997090 6 N s 72 -5.557842 3 N s 16 -5.037416 1 C py 14 -4.141794 1 C s 97 3.953308 4 C s 103 -3.750102 4 C py 162 1.823088 6 N pz 188 1.795872 7 N s 73 -1.545791 3 N px Vector 48 Occ=0.000000D+00 E= 2.078876D-01 MO Center= 6.4D-01, -8.1D-01, 1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.828242 7 N pz 162 -2.111467 6 N pz 101 1.430009 4 C s 17 -1.112414 1 C pz 16 -0.874838 1 C py 75 0.871405 3 N pz 14 -0.727983 1 C s 46 -0.693850 2 O pz 187 -0.584693 7 N pz 189 -0.517539 7 N px Vector 49 Occ=0.000000D+00 E= 2.180163D-01 MO Center= 1.3D-01, -1.1D+00, 1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.870171 1 C s 72 -8.815572 3 N s 16 6.077352 1 C py 188 -4.171209 7 N s 10 4.086091 1 C s 97 3.761745 4 C s 101 -3.511813 4 C s 206 2.986310 8 H s 159 -2.712966 6 N s 184 1.870939 7 N s Vector 50 Occ=0.000000D+00 E= 2.294047D-01 MO Center= -5.0D-01, 8.5D-02, -2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.108045 1 C s 16 5.363434 1 C py 74 5.377581 3 N py 15 -3.882283 1 C px 102 3.560986 4 C px 101 -3.231404 4 C s 190 -3.108381 7 N py 160 2.792865 6 N px 161 -2.337712 6 N py 159 -2.320223 6 N s Vector 51 Occ=0.000000D+00 E= 2.425896D-01 MO Center= -1.8D-01, -4.4D-01, 1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.598598 6 N s 101 -11.382514 4 C s 14 8.464430 1 C s 72 -8.036015 3 N s 16 7.119620 1 C py 190 -6.277040 7 N py 188 -4.976354 7 N s 74 4.192793 3 N py 15 -3.893193 1 C px 43 -3.560485 2 O s Vector 52 Occ=0.000000D+00 E= 2.482843D-01 MO Center= -1.7D-01, -9.4D-01, 2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.863422 1 C s 16 8.325967 1 C py 101 -8.352536 4 C s 161 6.064362 6 N py 72 -5.900432 3 N s 10 5.869710 1 C s 188 5.778139 7 N s 159 -3.659293 6 N s 73 -2.945663 3 N px 97 2.654138 4 C s Vector 53 Occ=0.000000D+00 E= 2.505775D-01 MO Center= -5.8D-01, -1.2D+00, -7.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.903908 1 C pz 46 -1.937592 2 O pz 159 1.932385 6 N s 188 -1.815847 7 N s 191 -1.599146 7 N pz 161 -1.380225 6 N py 14 -1.282590 1 C s 75 -1.250278 3 N pz 16 -0.809723 1 C py 160 -0.751800 6 N px Vector 54 Occ=0.000000D+00 E= 2.700539D-01 MO Center= -4.4D-02, 2.5D-01, 1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.913107 1 C s 159 6.152559 6 N s 188 -5.810257 7 N s 73 -4.611083 3 N px 216 -4.172318 9 H s 226 -3.838785 10 H s 10 3.741190 1 C s 74 3.655248 3 N py 101 -2.792299 4 C s 97 2.456300 4 C s Vector 55 Occ=0.000000D+00 E= 2.822606D-01 MO Center= -4.3D-02, 2.7D-01, -2.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -11.110782 7 N s 14 10.326790 1 C s 101 -8.882491 4 C s 226 4.485039 10 H s 74 4.181509 3 N py 160 -4.127208 6 N px 73 4.027661 3 N px 43 -3.996152 2 O s 216 3.764162 9 H s 161 -3.659592 6 N py Vector 56 Occ=0.000000D+00 E= 2.935915D-01 MO Center= 1.3D-02, -4.8D-02, 3.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.249607 7 N s 72 -12.353559 3 N s 161 8.863215 6 N py 159 -8.337763 6 N s 216 6.160594 9 H s 73 5.334241 3 N px 101 -4.996827 4 C s 190 4.997700 7 N py 102 -4.790180 4 C px 14 4.168437 1 C s Vector 57 Occ=0.000000D+00 E= 3.040687D-01 MO Center= -5.9D-01, -4.4D-01, 1.1D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.504335 6 N s 188 -6.654398 7 N s 72 5.652458 3 N s 101 -4.284094 4 C s 160 -3.558138 6 N px 16 -2.800418 1 C py 45 -2.642776 2 O py 206 -2.335344 8 H s 130 -2.271930 5 O s 189 2.217967 7 N px Vector 58 Occ=0.000000D+00 E= 3.184187D-01 MO Center= 6.5D-02, 5.0D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 17.062570 7 N s 159 -15.498774 6 N s 190 8.470332 7 N py 101 -7.453216 4 C s 14 6.123832 1 C s 206 4.446403 8 H s 103 3.969258 4 C py 161 3.834351 6 N py 43 -3.805438 2 O s 97 -3.502579 4 C s Vector 59 Occ=0.000000D+00 E= 3.207335D-01 MO Center= -3.1D-01, 1.6D+00, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.734655 7 N s 159 -4.145367 6 N s 104 2.898681 4 C pz 133 -2.383614 5 O pz 190 2.376768 7 N py 17 -2.214173 1 C pz 101 -1.780791 4 C s 14 1.529254 1 C s 162 -1.378308 6 N pz 46 1.137857 2 O pz Vector 60 Occ=0.000000D+00 E= 3.349228D-01 MO Center= 1.4D-02, 8.0D-01, -5.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.028791 1 C s 101 -14.095830 4 C s 188 -9.626447 7 N s 72 6.874041 3 N s 73 6.591364 3 N px 103 5.992149 4 C py 16 5.321138 1 C py 97 -4.323586 4 C s 216 3.481272 9 H s 161 2.787715 6 N py Vector 61 Occ=0.000000D+00 E= 3.395334D-01 MO Center= -6.9D-02, 1.4D+00, -8.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 32.300898 6 N s 188 -29.410587 7 N s 14 15.305978 1 C s 101 -15.259638 4 C s 190 -9.288743 7 N py 103 7.643534 4 C py 161 -7.436580 6 N py 97 -5.481566 4 C s 16 4.845763 1 C py 226 -4.378749 10 H s Vector 62 Occ=0.000000D+00 E= 3.483400D-01 MO Center= 7.0D-02, 1.1D+00, -8.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 23.962135 6 N s 188 -17.144586 7 N s 14 12.007985 1 C s 101 -11.894512 4 C s 160 -8.779205 6 N px 73 -7.159858 3 N px 103 6.434226 4 C py 161 -6.430883 6 N py 72 -5.712449 3 N s 16 5.664948 1 C py Vector 63 Occ=0.000000D+00 E= 3.643856D-01 MO Center= 3.1D-02, 3.6D-01, -4.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 28.967006 6 N s 188 -22.847951 7 N s 101 -20.558957 4 C s 14 18.133387 1 C s 16 15.462074 1 C py 72 -11.592499 3 N s 190 -10.713096 7 N py 161 -9.061925 6 N py 103 7.975053 4 C py 130 7.006162 5 O s Vector 64 Occ=0.000000D+00 E= 3.759817D-01 MO Center= -3.3D-01, -1.1D+00, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.295121 7 N s 43 -12.894121 2 O s 101 9.161441 4 C s 159 -8.538535 6 N s 16 -6.087689 1 C py 97 5.737930 4 C s 160 5.421442 6 N px 74 -3.962815 3 N py 161 3.810691 6 N py 14 -3.567485 1 C s Vector 65 Occ=0.000000D+00 E= 3.868104D-01 MO Center= -4.1D-02, -3.6D-01, 8.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.975661 4 C s 16 -9.563336 1 C py 188 7.582721 7 N s 160 -7.369655 6 N px 159 -7.171374 6 N s 14 -7.074365 1 C s 190 5.992909 7 N py 103 -5.456502 4 C py 10 5.410891 1 C s 43 -5.227282 2 O s Vector 66 Occ=0.000000D+00 E= 4.034341D-01 MO Center= -6.3D-01, 1.2D+00, -1.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.021053 5 O s 188 -9.889092 7 N s 74 -6.488809 3 N py 161 -4.990947 6 N py 159 4.523580 6 N s 97 -4.279527 4 C s 132 -4.245438 5 O py 190 -3.130028 7 N py 101 -3.105644 4 C s 45 -3.027470 2 O py Vector 67 Occ=0.000000D+00 E= 4.763367D-01 MO Center= -4.8D-01, -2.5D-02, -1.6D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.456185 6 N s 101 -7.677560 4 C s 216 -6.543825 9 H s 73 -5.381376 3 N px 16 4.949020 1 C py 188 -4.435621 7 N s 130 4.110012 5 O s 14 3.919147 1 C s 12 3.408003 1 C py 43 3.175979 2 O s Vector 68 Occ=0.000000D+00 E= 5.052698D-01 MO Center= -7.2D-03, 3.5D-01, -2.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.465357 6 N s 188 -12.911795 7 N s 97 -11.455225 4 C s 101 -9.962857 4 C s 14 7.893140 1 C s 10 7.586987 1 C s 190 -5.400061 7 N py 130 4.422050 5 O s 226 -3.940496 10 H s 74 3.901869 3 N py Vector 69 Occ=0.000000D+00 E= 5.217370D-01 MO Center= -2.3D-01, -6.5D-01, 6.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.590331 6 N s 10 5.839501 1 C s 97 -4.711431 4 C s 188 -4.309427 7 N s 206 -3.386946 8 H s 16 -3.024629 1 C py 130 2.478872 5 O s 101 2.421423 4 C s 43 -2.346934 2 O s 190 -2.357871 7 N py Vector 70 Occ=0.000000D+00 E= 5.393760D-01 MO Center= -1.7D-01, -4.5D-02, -1.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.552366 4 C s 159 -3.873848 6 N s 72 -3.446060 3 N s 188 3.052814 7 N s 101 2.280070 4 C s 73 -1.948008 3 N px 190 1.666015 7 N py 13 -1.408340 1 C pz 93 -1.337502 4 C s 68 -1.290238 3 N s Vector 71 Occ=0.000000D+00 E= 5.593182D-01 MO Center= 4.7D-02, -7.1D-01, 2.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 19.511472 1 C s 97 12.475137 4 C s 14 5.967764 1 C s 101 5.735091 4 C s 188 -5.149685 7 N s 6 -5.077866 1 C s 72 -4.974253 3 N s 43 -4.489404 2 O s 73 -4.414715 3 N px 184 -4.265368 7 N s Vector 72 Occ=0.000000D+00 E= 5.795550D-01 MO Center= -3.4D-01, -1.3D+00, 2.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -12.711807 3 N s 10 11.906257 1 C s 14 9.489170 1 C s 68 -6.132488 3 N s 16 5.792612 1 C py 206 5.601954 8 H s 74 4.662221 3 N py 12 4.575672 1 C py 97 3.990185 4 C s 216 3.701402 9 H s Vector 73 Occ=0.000000D+00 E= 6.011879D-01 MO Center= -2.9D-01, 9.1D-02, -1.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.577772 7 N s 14 -2.600983 1 C s 159 -2.570210 6 N s 10 -2.532406 1 C s 72 1.795996 3 N s 101 1.789153 4 C s 100 -1.767769 4 C pz 16 -1.627476 1 C py 190 1.534505 7 N py 13 1.402049 1 C pz Vector 74 Occ=0.000000D+00 E= 6.076102D-01 MO Center= 5.8D-01, -3.0D-02, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.172060 7 N s 72 8.758397 3 N s 68 6.778193 3 N s 14 -6.516201 1 C s 16 -5.404218 1 C py 99 5.325379 4 C py 159 -5.196277 6 N s 130 -5.001401 5 O s 190 5.026339 7 N py 226 -4.599132 10 H s Vector 75 Occ=0.000000D+00 E= 6.289977D-01 MO Center= -2.0D-01, -7.1D-01, 3.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.275205 4 C s 99 -1.410723 4 C py 68 -1.340406 3 N s 72 -1.330058 3 N s 13 1.293899 1 C pz 10 -1.187737 1 C s 16 1.038060 1 C py 43 0.993268 2 O s 155 -0.959559 6 N s 28 -0.939405 1 C dyz Vector 76 Occ=0.000000D+00 E= 6.313606D-01 MO Center= 1.0D-02, -2.9D-01, 1.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.077977 4 C s 159 -10.138383 6 N s 188 9.296708 7 N s 10 -8.427665 1 C s 99 -5.867375 4 C py 43 5.704417 2 O s 160 5.409032 6 N px 155 -5.013337 6 N s 93 -4.517292 4 C s 68 -4.367426 3 N s Vector 77 Occ=0.000000D+00 E= 6.594785D-01 MO Center= -2.4D-01, 8.9D-01, -9.4D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.950303 6 N s 216 7.509900 9 H s 72 -6.426927 3 N s 73 5.902936 3 N px 226 -5.855602 10 H s 102 -5.526921 4 C px 101 -4.543822 4 C s 161 4.469753 6 N py 10 -4.116467 1 C s 98 -4.033766 4 C px Vector 78 Occ=0.000000D+00 E= 6.629154D-01 MO Center= 7.4D-02, -2.3D-01, 8.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.009842 4 C s 11 -6.282846 1 C px 72 -5.338317 3 N s 184 5.112885 7 N s 43 -3.160992 2 O s 188 3.069894 7 N s 93 -2.877468 4 C s 39 -2.751532 2 O s 98 2.614238 4 C px 189 -2.544777 7 N px Vector 79 Occ=0.000000D+00 E= 6.935300D-01 MO Center= -1.7D-01, -5.3D-01, 5.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.212607 6 N s 72 -1.879787 3 N s 100 1.308804 4 C pz 98 -1.184867 4 C px 102 -1.023131 4 C px 26 -0.898493 1 C dxz 162 -0.868215 6 N pz 14 0.848389 1 C s 226 -0.768565 10 H s 101 -0.758700 4 C s Vector 80 Occ=0.000000D+00 E= 7.225838D-01 MO Center= -5.8D-01, 4.8D-01, -4.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.654053 3 N s 155 -5.461852 6 N s 101 -4.670960 4 C s 73 4.483041 3 N px 12 -4.360129 1 C py 69 3.641206 3 N px 98 3.565958 4 C px 184 -3.461683 7 N s 10 -3.294083 1 C s 159 -3.229962 6 N s Vector 81 Occ=0.000000D+00 E= 7.265653D-01 MO Center= 1.7D-01, 4.8D-01, 4.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.887387 1 C py 101 1.683421 4 C s 14 -1.670736 1 C s 43 1.453823 2 O s 159 1.321761 6 N s 190 -1.252382 7 N py 160 1.234131 6 N px 189 -1.043311 7 N px 70 1.028879 3 N py 39 0.983666 2 O s Vector 82 Occ=0.000000D+00 E= 7.326438D-01 MO Center= -1.5D-02, -4.6D-01, 5.3D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.106207 1 C s 101 -9.782546 4 C s 99 -6.841498 4 C py 72 -5.252814 3 N s 184 4.780917 7 N s 130 4.713221 5 O s 16 3.988640 1 C py 126 2.874541 5 O s 12 -2.834788 1 C py 161 2.839846 6 N py Vector 83 Occ=0.000000D+00 E= 7.347530D-01 MO Center= -2.4D-01, 1.2D+00, -2.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.083072 4 C s 101 8.143367 4 C s 130 -6.592994 5 O s 10 5.130673 1 C s 98 -5.082181 4 C px 99 4.461005 4 C py 14 -4.431803 1 C s 160 -3.820818 6 N px 16 -3.669194 1 C py 132 3.360446 5 O py Vector 84 Occ=0.000000D+00 E= 7.730739D-01 MO Center= 7.0D-02, 5.4D-01, 1.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 4.299366 6 N s 155 -2.688919 6 N s 101 -2.183593 4 C s 68 -2.097990 3 N s 160 -1.991316 6 N px 188 1.714506 7 N s 11 -1.584471 1 C px 98 -1.250600 4 C px 73 -1.144650 3 N px 43 -1.070046 2 O s Vector 85 Occ=0.000000D+00 E= 7.754658D-01 MO Center= 4.7D-01, 1.2D-01, -3.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.605526 6 N s 155 -6.387904 6 N s 101 -4.820504 4 C s 68 -3.993181 3 N s 72 -3.404053 3 N s 160 -3.321754 6 N px 11 -3.264823 1 C px 73 -3.251954 3 N px 188 2.835704 7 N s 98 -2.291036 4 C px Vector 86 Occ=0.000000D+00 E= 8.219964D-01 MO Center= 6.1D-01, 1.7D-01, 1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.464612 4 C s 188 10.273920 7 N s 159 -9.057237 6 N s 10 7.400460 1 C s 68 -6.522603 3 N s 43 -6.083789 2 O s 161 5.325209 6 N py 160 4.822054 6 N px 226 -4.751360 10 H s 156 3.614437 6 N px Vector 87 Occ=0.000000D+00 E= 8.315032D-01 MO Center= 2.1D-01, -1.4D-01, 2.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.261452 3 N s 72 -2.044051 3 N s 97 -1.881543 4 C s 159 1.652861 6 N s 10 -1.566027 1 C s 160 -1.444646 6 N px 226 1.250596 10 H s 162 -1.240926 6 N pz 187 -1.148423 7 N pz 161 -1.112710 6 N py Vector 88 Occ=0.000000D+00 E= 8.369488D-01 MO Center= -2.8D-01, 4.9D-03, -1.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.181486 3 N s 72 -10.670978 3 N s 188 7.543655 7 N s 184 -7.485493 7 N s 73 -5.222493 3 N px 155 -4.862289 6 N s 160 -4.276047 6 N px 64 -3.475204 3 N s 226 3.375889 10 H s 99 -3.096605 4 C py Vector 89 Occ=0.000000D+00 E= 8.455087D-01 MO Center= 7.3D-01, -4.7D-01, 1.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.035083 6 N s 188 -18.061328 7 N s 14 10.310430 1 C s 10 10.029339 1 C s 101 -8.837317 4 C s 160 -5.955818 6 N px 155 -5.649853 6 N s 73 -4.137184 3 N px 216 -3.271827 9 H s 161 -3.126645 6 N py Vector 90 Occ=0.000000D+00 E= 8.577579D-01 MO Center= 4.6D-01, -1.9D-01, 3.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -10.111882 7 N s 159 9.907860 6 N s 101 -6.105379 4 C s 14 5.134007 1 C s 68 4.296244 3 N s 97 -4.188731 4 C s 184 3.219093 7 N s 155 -3.194433 6 N s 161 -2.560994 6 N py 190 -2.296221 7 N py Vector 91 Occ=0.000000D+00 E= 8.620215D-01 MO Center= -3.2D-01, -4.6D-01, 1.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.768918 7 N s 10 7.277351 1 C s 68 -7.196612 3 N s 101 7.170208 4 C s 184 -6.735850 7 N s 14 -6.123554 1 C s 159 -5.541086 6 N s 73 -5.226867 3 N px 12 4.469558 1 C py 16 -4.134616 1 C py Vector 92 Occ=0.000000D+00 E= 8.695565D-01 MO Center= -3.0D-01, -9.4D-01, 7.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.106751 1 C dxz 213 -0.734014 8 H pz 73 -0.674560 3 N px 71 -0.654682 3 N pz 160 -0.621356 6 N px 191 0.613557 7 N pz 162 -0.604832 6 N pz 226 0.570632 10 H s 17 -0.542958 1 C pz 11 -0.530727 1 C px Vector 93 Occ=0.000000D+00 E= 9.228443D-01 MO Center= 1.7D-01, -4.4D-01, 1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 14.257706 6 N s 159 -10.586844 6 N s 101 9.083458 4 C s 16 -7.571368 1 C py 14 -7.453884 1 C s 43 -7.367815 2 O s 188 6.129078 7 N s 97 -5.889880 4 C s 184 -5.538037 7 N s 72 5.012351 3 N s Vector 94 Occ=0.000000D+00 E= 9.500160D-01 MO Center= -3.3D-01, -1.2D-01, -1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 17.669595 7 N s 10 -9.187088 1 C s 11 -6.687987 1 C px 155 -6.269145 6 N s 68 6.175756 3 N s 12 -5.554828 1 C py 43 -5.330757 2 O s 188 -4.302307 7 N s 185 -4.164861 7 N px 97 -3.971074 4 C s Vector 95 Occ=0.000000D+00 E= 9.559856D-01 MO Center= 2.3D-01, -2.1D-01, 1.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.708393 7 N s 188 -3.614429 7 N s 159 2.835121 6 N s 155 -2.519668 6 N s 43 -2.278327 2 O s 11 -2.117528 1 C px 12 -1.869747 1 C py 130 1.862192 5 O s 97 -1.789905 4 C s 161 -1.628757 6 N py Vector 96 Occ=0.000000D+00 E= 9.703856D-01 MO Center= 6.7D-01, -1.4D-01, 1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.899942 6 N s 188 -17.838514 7 N s 155 -10.590820 6 N s 10 7.984389 1 C s 99 -7.668675 4 C py 14 7.333469 1 C s 101 -6.852582 4 C s 190 -6.688745 7 N py 130 6.420887 5 O s 68 -6.037822 3 N s Vector 97 Occ=0.000000D+00 E= 1.008363D+00 MO Center= -3.4D-01, -7.5D-01, 7.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.387748 7 N s 10 7.056758 1 C s 69 -5.579119 3 N px 97 5.198543 4 C s 68 -4.287585 3 N s 99 -4.028128 4 C py 39 -3.401720 2 O s 159 -3.278941 6 N s 155 -3.178219 6 N s 11 3.103265 1 C px Vector 98 Occ=0.000000D+00 E= 1.031104D+00 MO Center= -4.4D-02, 1.9D-01, 1.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.321975 1 C dyz 71 -1.197400 3 N pz 158 -1.062148 6 N pz 156 0.925911 6 N px 68 -0.792581 3 N s 115 0.773836 4 C dyz 10 0.745030 1 C s 100 0.652813 4 C pz 13 0.603997 1 C pz 187 0.582259 7 N pz Vector 99 Occ=0.000000D+00 E= 1.064496D+00 MO Center= 1.6D-02, 9.2D-02, 2.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.695568 2 O s 101 -5.320434 4 C s 97 -4.633730 4 C s 126 -4.451853 5 O s 39 -4.348835 2 O s 99 4.320764 4 C py 16 3.510713 1 C py 155 3.146107 6 N s 93 3.063563 4 C s 14 3.013286 1 C s Vector 100 Occ=0.000000D+00 E= 1.071850D+00 MO Center= -9.2D-02, 5.3D-01, -5.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -5.992363 5 O s 99 5.858415 4 C py 43 -5.277318 2 O s 126 -3.327958 5 O s 188 3.152279 7 N s 128 3.072720 5 O py 160 -2.765893 6 N px 68 2.655531 3 N s 12 -2.517930 1 C py 226 2.417129 10 H s Vector 101 Occ=0.000000D+00 E= 1.091583D+00 MO Center= -4.3D-01, -2.3D-02, -9.9D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.379272 7 N s 188 4.153110 7 N s 159 -3.573526 6 N s 11 -3.296728 1 C px 97 3.133841 4 C s 156 2.853174 6 N px 68 -2.823726 3 N s 101 2.774512 4 C s 185 -2.236815 7 N px 99 -2.208019 4 C py Vector 102 Occ=0.000000D+00 E= 1.099978D+00 MO Center= -6.5D-01, -6.1D-01, -6.8D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.586650 7 N s 101 7.198276 4 C s 159 -6.973795 6 N s 184 6.877133 7 N s 14 -5.296330 1 C s 43 -5.293016 2 O s 16 -4.879841 1 C py 11 -4.767531 1 C px 68 -4.192439 3 N s 97 3.878719 4 C s Vector 103 Occ=0.000000D+00 E= 1.113515D+00 MO Center= -4.8D-01, -4.4D-01, -1.9D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.027405 7 N s 10 -6.975292 1 C s 101 -5.212729 4 C s 97 4.669519 4 C s 69 4.511775 3 N px 14 4.342345 1 C s 16 3.797244 1 C py 188 -2.948803 7 N s 185 -2.766764 7 N px 103 2.700506 4 C py Vector 104 Occ=0.000000D+00 E= 1.152454D+00 MO Center= -7.5D-01, -1.3D+00, 8.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.865301 2 O pz 71 1.365249 3 N pz 17 1.243442 1 C pz 46 -1.168307 2 O pz 115 0.970752 4 C dyz 188 0.909946 7 N s 100 -0.818629 4 C pz 159 -0.782154 6 N s 26 0.776404 1 C dxz 101 0.728102 4 C s Vector 105 Occ=0.000000D+00 E= 1.181870D+00 MO Center= -4.8D-01, 7.1D-01, -8.8D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.263933 2 O s 184 -6.582386 7 N s 11 4.700332 1 C px 126 4.211786 5 O s 130 -3.688859 5 O s 12 3.299536 1 C py 155 2.297433 6 N s 14 2.221168 1 C s 72 2.200502 3 N s 226 -2.055243 10 H s Vector 106 Occ=0.000000D+00 E= 1.200993D+00 MO Center= -3.6D-01, -1.3D-01, -6.4D-03, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.341455 4 C s 68 -12.945825 3 N s 155 -8.820857 6 N s 184 8.061832 7 N s 11 -6.538168 1 C px 72 -5.590305 3 N s 99 -5.596686 4 C py 69 -4.961073 3 N px 156 4.347658 6 N px 12 3.391224 1 C py Vector 107 Occ=0.000000D+00 E= 1.216753D+00 MO Center= -1.1D-01, 1.1D+00, 3.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.792253 1 C s 184 -2.528473 7 N s 157 -2.429424 6 N py 97 1.846702 4 C s 68 -1.773857 3 N s 12 1.610776 1 C py 6 -1.552219 1 C s 74 1.442178 3 N py 29 -1.352081 1 C dzz 129 1.342809 5 O pz Vector 108 Occ=0.000000D+00 E= 1.224693D+00 MO Center= -1.2D-01, 9.6D-01, -2.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.531715 1 C s 68 -2.901559 3 N s 188 -2.167409 7 N s 157 -2.112353 6 N py 6 -1.900515 1 C s 97 1.894107 4 C s 29 -1.866607 1 C dzz 74 1.770429 3 N py 12 1.720984 1 C py 14 1.710157 1 C s Vector 109 Occ=0.000000D+00 E= 1.247376D+00 MO Center= 1.1D-01, 1.3D+00, -5.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.138869 7 N s 184 -2.712204 7 N s 157 -2.648467 6 N py 14 -2.600442 1 C s 101 2.491935 4 C s 68 2.355939 3 N s 126 -2.277766 5 O s 10 -2.058487 1 C s 97 1.991872 4 C s 99 1.856031 4 C py Vector 110 Occ=0.000000D+00 E= 1.258631D+00 MO Center= 7.8D-03, 8.1D-01, -7.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.161721 4 C s 101 2.684913 4 C s 10 2.545984 1 C s 72 -2.412527 3 N s 126 -2.147025 5 O s 157 -2.036527 6 N py 188 2.010262 7 N s 127 -1.705567 5 O px 39 1.632802 2 O s 155 -1.603457 6 N s Vector 111 Occ=0.000000D+00 E= 1.306680D+00 MO Center= -5.7D-01, -1.0D-01, -3.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.749227 2 O s 126 -9.469995 5 O s 159 -8.902017 6 N s 12 7.958499 1 C py 97 7.809667 4 C s 188 7.414477 7 N s 184 -6.728062 7 N s 10 -5.941922 1 C s 11 5.947326 1 C px 155 5.389684 6 N s Vector 112 Occ=0.000000D+00 E= 1.332339D+00 MO Center= -5.5D-02, -1.0D-01, 5.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.681274 1 C s 97 -12.504864 4 C s 12 9.002735 1 C py 159 8.655398 6 N s 188 -7.781809 7 N s 39 6.693169 2 O s 68 -6.492913 3 N s 70 5.029473 3 N py 72 -4.713304 3 N s 157 4.426624 6 N py Vector 113 Occ=0.000000D+00 E= 1.361216D+00 MO Center= 6.0D-02, 3.6D-02, 2.2D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.039735 7 N s 157 4.852900 6 N py 10 3.751717 1 C s 12 -3.691883 1 C py 99 -3.689415 4 C py 126 3.504872 5 O s 98 -3.312696 4 C px 70 -3.097917 3 N py 43 -2.688557 2 O s 186 2.439712 7 N py Vector 114 Occ=0.000000D+00 E= 1.374252D+00 MO Center= 3.2D-01, 6.6D-02, 9.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.766282 7 N s 157 5.116044 6 N py 98 -4.075393 4 C px 12 -3.944722 1 C py 159 3.432349 6 N s 126 2.723270 5 O s 70 -2.697956 3 N py 186 2.550314 7 N py 43 -2.432365 2 O s 97 -2.378642 4 C s Vector 115 Occ=0.000000D+00 E= 1.417374D+00 MO Center= -2.1D-01, -1.5D+00, 1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.540589 1 C s 39 6.805772 2 O s 97 6.181952 4 C s 6 -4.926224 1 C s 11 4.179912 1 C px 184 -4.117085 7 N s 101 4.077709 4 C s 27 -3.936983 1 C dyy 24 -3.379429 1 C dxx 29 -3.152444 1 C dzz Vector 116 Occ=0.000000D+00 E= 1.432911D+00 MO Center= -3.6D-01, -1.0D-01, -1.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.670761 1 C s 99 4.931909 4 C py 126 -4.489226 5 O s 68 2.543203 3 N s 130 -2.552193 5 O s 97 2.479760 4 C s 216 -2.266196 9 H s 43 -2.088473 2 O s 6 -1.820178 1 C s 70 1.705619 3 N py Vector 117 Occ=0.000000D+00 E= 1.437816D+00 MO Center= 1.9D-02, 6.5D-01, -1.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 10.291586 4 C py 126 -8.569628 5 O s 10 7.803660 1 C s 97 7.185726 4 C s 155 6.697441 6 N s 130 -5.571814 5 O s 68 5.142538 3 N s 69 4.933977 3 N px 184 -4.324477 7 N s 216 3.313565 9 H s Vector 118 Occ=0.000000D+00 E= 1.450329D+00 MO Center= -5.9D-01, 3.1D-01, -4.1D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.909208 1 C s 216 -4.949990 9 H s 99 4.744161 4 C py 68 4.360010 3 N s 126 -3.716889 5 O s 72 3.650530 3 N s 73 -3.501201 3 N px 226 3.487017 10 H s 98 2.640342 4 C px 159 -2.581648 6 N s Vector 119 Occ=0.000000D+00 E= 1.508392D+00 MO Center= -2.5D-01, 3.4D-01, -2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.163441 5 O s 184 8.362321 7 N s 155 -8.037399 6 N s 99 -7.768569 4 C py 159 -6.264594 6 N s 98 3.311824 4 C px 157 3.213917 6 N py 12 -3.180705 1 C py 11 -2.782871 1 C px 128 -2.700343 5 O py Vector 120 Occ=0.000000D+00 E= 1.527582D+00 MO Center= 5.0D-02, -1.1D-01, 6.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.368248 4 C s 156 -4.593944 6 N px 101 4.152175 4 C s 10 3.956179 1 C s 93 -3.968658 4 C s 98 -3.679960 4 C px 72 -3.636813 3 N s 114 -3.211439 4 C dyy 111 -3.189471 4 C dxx 130 -3.024331 5 O s Vector 121 Occ=0.000000D+00 E= 1.559905D+00 MO Center= -1.3D-01, 5.4D-01, 6.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.821661 6 N s 126 6.464393 5 O s 101 5.450423 4 C s 70 5.296273 3 N py 97 5.271655 4 C s 188 4.855562 7 N s 93 -4.563622 4 C s 11 -4.488124 1 C px 39 -4.110348 2 O s 111 -3.767722 4 C dxx Vector 122 Occ=0.000000D+00 E= 1.572536D+00 MO Center= -3.9D-01, 3.0D-01, -5.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.620201 4 C s 159 -5.439162 6 N s 126 5.373914 5 O s 70 4.436126 3 N py 188 4.378007 7 N s 101 4.143176 4 C s 99 -3.702893 4 C py 14 -3.323512 1 C s 93 -3.313054 4 C s 155 -3.115347 6 N s Vector 123 Occ=0.000000D+00 E= 1.581678D+00 MO Center= -1.2D-01, -4.5D-01, 5.6D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.124915 4 C s 68 -11.565374 3 N s 10 10.193118 1 C s 99 -9.600021 4 C py 72 -9.056638 3 N s 69 -7.613457 3 N px 155 -6.863592 6 N s 156 6.014933 6 N px 14 5.209650 1 C s 126 4.458545 5 O s Vector 124 Occ=0.000000D+00 E= 1.586867D+00 MO Center= 1.6D-01, -1.7D-01, 4.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.812902 1 C s 97 5.258299 4 C s 68 -4.433781 3 N s 72 -3.947343 3 N s 99 -2.581913 4 C py 69 -2.480103 3 N px 14 2.138072 1 C s 159 -1.670016 6 N s 24 -1.630160 1 C dxx 73 -1.576077 3 N px Vector 125 Occ=0.000000D+00 E= 1.600268D+00 MO Center= 2.0D-01, 4.0D-01, -2.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.555306 4 C s 99 -8.211048 4 C py 126 7.210408 5 O s 156 7.145024 6 N px 155 -6.967710 6 N s 188 6.380936 7 N s 159 -6.219973 6 N s 10 -5.339390 1 C s 160 5.099587 6 N px 225 -5.107292 10 H s Vector 126 Occ=0.000000D+00 E= 1.646634D+00 MO Center= 8.2D-02, -9.7D-03, 5.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.030261 3 N s 155 -6.347768 6 N s 184 -5.653611 7 N s 69 4.971051 3 N px 156 4.031839 6 N px 11 3.952430 1 C px 126 -3.370665 5 O s 101 -3.259864 4 C s 215 2.984144 9 H s 64 -2.909889 3 N s Vector 127 Occ=0.000000D+00 E= 1.717676D+00 MO Center= 6.3D-01, 1.1D-01, 1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 1.573990 7 N dyz 173 1.495823 6 N dyz 171 1.368022 6 N dxz 155 1.310817 6 N s 187 1.281977 7 N pz 99 1.085983 4 C py 158 -1.021790 6 N pz 184 -0.919399 7 N s 157 -0.858699 6 N py 200 -0.857655 7 N dxz Vector 128 Occ=0.000000D+00 E= 1.747479D+00 MO Center= -1.4D-01, 1.4D+00, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.358208 3 N s 12 -6.489864 1 C py 69 5.669879 3 N px 10 -4.309461 1 C s 39 -4.228285 2 O s 184 4.021211 7 N s 72 3.644498 3 N s 156 -3.437224 6 N px 155 3.164541 6 N s 97 -3.031028 4 C s Vector 129 Occ=0.000000D+00 E= 1.827558D+00 MO Center= 1.5D-01, 2.7D-01, 3.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.327173 3 N s 97 -7.916624 4 C s 10 -5.140847 1 C s 159 4.469644 6 N s 70 -3.238556 3 N py 184 3.011349 7 N s 98 -2.982960 4 C px 155 2.972545 6 N s 69 2.577850 3 N px 188 -2.590264 7 N s Vector 130 Occ=0.000000D+00 E= 1.849905D+00 MO Center= -4.9D-01, -2.4D-01, -2.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.874681 4 C s 68 -1.407679 3 N s 155 -1.309700 6 N s 55 1.191874 2 O dxz 113 -1.170144 4 C dxz 142 1.056802 5 O dxz 159 -0.819395 6 N s 57 -0.748951 2 O dyz 71 -0.725712 3 N pz 99 -0.722664 4 C py Vector 131 Occ=0.000000D+00 E= 1.885894D+00 MO Center= -2.9D-02, 5.1D-02, 2.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.951499 7 N s 10 -9.813797 1 C s 68 6.998778 3 N s 14 -5.952037 1 C s 69 5.385756 3 N px 101 4.922872 4 C s 11 -4.789922 1 C px 12 -4.147169 1 C py 97 -4.089180 4 C s 72 4.026858 3 N s Vector 132 Occ=0.000000D+00 E= 1.939679D+00 MO Center= 3.7D-01, -5.4D-01, 1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.110864 7 N s 155 -9.014643 6 N s 186 6.222995 7 N py 157 5.445441 6 N py 10 -5.191438 1 C s 99 -4.337730 4 C py 97 4.056356 4 C s 180 -3.741063 7 N s 188 -3.649522 7 N s 12 -3.534729 1 C py Vector 133 Occ=0.000000D+00 E= 1.959434D+00 MO Center= -1.0D-01, 1.3D-01, 2.4D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.120217 3 N s 155 5.031413 6 N s 87 -2.785192 3 N dzz 12 -2.652595 1 C py 72 -2.634268 3 N s 184 2.371599 7 N s 97 -2.355241 4 C s 215 -2.252527 9 H s 64 -2.175521 3 N s 24 -2.031182 1 C dxx Vector 134 Occ=0.000000D+00 E= 2.012590D+00 MO Center= 2.3D-01, -5.8D-02, 6.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -11.162281 7 N s 155 10.337726 6 N s 11 5.651123 1 C px 185 4.796775 7 N px 68 4.002671 3 N s 98 -3.104039 4 C px 156 -3.045573 6 N px 97 -2.394837 4 C s 10 2.318842 1 C s 188 -2.314557 7 N s Vector 135 Occ=0.000000D+00 E= 2.021849D+00 MO Center= -1.7D-01, -9.0D-02, 2.6D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.687519 7 N s 113 1.651699 4 C dxz 155 -1.588020 6 N s 26 -1.523212 1 C dxz 86 1.420486 3 N dyz 68 1.274012 3 N s 159 1.263741 6 N s 173 -1.149105 6 N dyz 202 -1.107838 7 N dyz 28 1.090267 1 C dyz Vector 136 Occ=0.000000D+00 E= 2.038965D+00 MO Center= 3.0D-01, 7.6D-02, 8.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.630184 6 N s 159 -13.207425 6 N s 188 7.744753 7 N s 68 -6.661110 3 N s 101 5.438469 4 C s 72 5.024210 3 N s 14 -4.192926 1 C s 225 -3.954543 10 H s 160 3.730275 6 N px 161 3.700459 6 N py Vector 137 Occ=0.000000D+00 E= 2.050039D+00 MO Center= -4.4D-01, -9.5D-01, 4.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.137095 6 N s 159 -5.044274 6 N s 188 3.052568 7 N s 28 2.186208 1 C dyz 68 -2.048794 3 N s 160 1.970788 6 N px 101 1.824837 4 C s 57 1.652204 2 O dyz 73 1.636166 3 N px 161 1.612568 6 N py Vector 138 Occ=0.000000D+00 E= 2.114840D+00 MO Center= 1.4D-01, -4.2D-01, 8.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.968057 3 N s 10 -4.811057 1 C s 99 3.669396 4 C py 157 -3.309710 6 N py 159 -3.041087 6 N s 186 -3.024747 7 N py 155 2.864448 6 N s 201 -2.692137 7 N dyy 184 2.616452 7 N s 185 -2.617688 7 N px Vector 139 Occ=0.000000D+00 E= 2.144411D+00 MO Center= 2.3D-03, 6.4D-02, 3.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.803786 9 H s 72 5.934517 3 N s 39 -5.354581 2 O s 159 5.140561 6 N s 188 -4.976023 7 N s 225 4.747028 10 H s 114 4.551705 4 C dyy 184 4.061263 7 N s 126 -3.897598 5 O s 82 -3.812500 3 N dxx Vector 140 Occ=0.000000D+00 E= 2.174475D+00 MO Center= -2.2D-01, -4.6D-01, 6.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.658836 2 O s 184 5.247897 7 N s 205 -4.480510 8 H s 114 4.339558 4 C dyy 225 3.441503 10 H s 68 3.411662 3 N s 40 3.203093 2 O px 27 -3.045713 1 C dyy 25 -2.880389 1 C dxy 155 -2.725310 6 N s Vector 141 Occ=0.000000D+00 E= 2.209211D+00 MO Center= 2.2D-01, -7.9D-01, 1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.959268 7 N s 188 -8.280596 7 N s 155 -6.434657 6 N s 159 4.318453 6 N s 25 3.910116 1 C dxy 68 -3.828330 3 N s 180 -3.702280 7 N s 14 3.546806 1 C s 203 -3.050000 7 N dzz 198 -2.960560 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.226721D+00 MO Center= -1.5D-01, 1.5D+00, -1.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 2.731447 4 C dyz 144 2.037434 5 O dyz 129 -1.339509 5 O pz 184 -1.320332 7 N s 155 1.074957 6 N s 171 -0.936945 6 N dxz 114 0.775559 4 C dyy 26 0.743539 1 C dxz 68 0.745494 3 N s 188 0.729136 7 N s Vector 143 Occ=0.000000D+00 E= 2.245128D+00 MO Center= 3.4D-01, -1.6D-01, 9.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.649657 7 N s 184 -5.027523 7 N s 215 3.174551 9 H s 14 -3.076682 1 C s 130 -2.685161 5 O s 12 -2.612201 1 C py 43 -2.572801 2 O s 225 2.522687 10 H s 159 -2.328863 6 N s 99 2.292681 4 C py Vector 144 Occ=0.000000D+00 E= 2.388361D+00 MO Center= 1.5D-01, 5.0D-01, 1.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.373350 6 N s 155 -5.249511 6 N s 188 -5.249483 7 N s 39 -4.591147 2 O s 225 -4.451770 10 H s 72 -3.953709 3 N s 169 3.907263 6 N dxx 112 3.870462 4 C dxy 215 3.587938 9 H s 151 3.501617 6 N s Vector 145 Occ=0.000000D+00 E= 2.400285D+00 MO Center= -4.7D-01, -1.0D+00, 5.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 5.428777 8 H s 215 -4.384854 9 H s 155 -3.935592 6 N s 39 -3.656546 2 O s 159 3.598688 6 N s 68 -3.370963 3 N s 69 -3.225484 3 N px 82 3.052963 3 N dxx 188 -2.775329 7 N s 70 2.757058 3 N py Vector 146 Occ=0.000000D+00 E= 2.547913D+00 MO Center= -2.4D-01, -9.8D-01, 9.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.671685 2 O s 225 -4.055709 10 H s 12 3.962392 1 C py 41 3.352980 2 O py 156 2.815456 6 N px 157 2.639948 6 N py 11 2.512578 1 C px 6 -2.456094 1 C s 27 -2.417809 1 C dyy 40 2.386411 2 O px Vector 147 Occ=0.000000D+00 E= 2.597303D+00 MO Center= -4.2D-01, -1.2D+00, 8.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.142740 2 O s 25 -4.167846 1 C dxy 12 3.100862 1 C py 14 2.190432 1 C s 205 -2.182264 8 H s 184 2.168833 7 N s 41 2.066112 2 O py 24 -1.967833 1 C dxx 68 -1.790790 3 N s 6 -1.700351 1 C s Vector 148 Occ=0.000000D+00 E= 2.668463D+00 MO Center= 4.2D-02, 1.3D+00, -8.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.098546 4 C dxy 159 -3.765068 6 N s 188 2.993393 7 N s 25 2.941161 1 C dxy 126 2.724744 5 O s 14 -2.312035 1 C s 101 2.274153 4 C s 155 2.221011 6 N s 39 -2.127438 2 O s 172 -1.868969 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.714610D+00 MO Center= -2.5D-01, 1.9D+00, -2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.019737 5 O s 99 -7.391284 4 C py 128 -6.205572 5 O py 39 -6.078221 2 O s 184 5.056708 7 N s 93 -4.628047 4 C s 12 -4.566471 1 C py 155 -4.468127 6 N s 114 -4.116184 4 C dyy 97 -3.415976 4 C s Vector 150 Occ=0.000000D+00 E= 2.808329D+00 MO Center= -6.3D-01, -1.9D+00, 1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.578105 4 C s 68 -4.492377 3 N s 14 -4.378251 1 C s 16 -4.212720 1 C py 39 3.509463 2 O s 43 -3.441655 2 O s 10 2.935640 1 C s 188 2.909895 7 N s 72 2.438800 3 N s 159 -2.393955 6 N s Vector 151 Occ=0.000000D+00 E= 2.885318D+00 MO Center= -2.4D-01, -5.5D-01, 5.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.674341 1 C pz 5 -1.183043 1 C pz 96 0.780978 4 C pz 160 -0.709689 6 N px 13 -0.586839 1 C pz 226 0.587882 10 H s 68 0.569604 3 N s 92 -0.558115 4 C pz 84 -0.510981 3 N dxz 200 0.484431 7 N dxz Vector 152 Occ=0.000000D+00 E= 2.909694D+00 MO Center= -1.9D-01, 7.4D-01, -6.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.696122 4 C pz 92 -1.151895 4 C pz 9 -0.818337 1 C pz 100 -0.758558 4 C pz 144 0.600246 5 O dyz 5 0.555620 1 C pz 115 0.478690 4 C dyz 160 -0.479145 6 N px 13 0.405570 1 C pz 129 -0.402701 5 O pz Vector 153 Occ=0.000000D+00 E= 3.086141D+00 MO Center= 4.3D-02, 5.3D-01, -4.9D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.293812 7 N s 69 4.973000 3 N px 215 4.872921 9 H s 225 -4.709344 10 H s 156 4.052804 6 N px 159 -4.008606 6 N s 188 2.583915 7 N s 11 -2.546987 1 C px 72 2.336391 3 N s 14 -2.175007 1 C s Vector 154 Occ=0.000000D+00 E= 3.197282D+00 MO Center= -5.7D-01, 6.0D-01, -1.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.431756 5 O s 39 5.301148 2 O s 43 -3.249268 2 O s 99 -2.200166 4 C py 143 -2.187386 5 O dyy 140 -2.056300 5 O dxx 145 -2.045156 5 O dzz 130 -1.864262 5 O s 184 -1.764135 7 N s 155 -1.753904 6 N s Vector 155 Occ=0.000000D+00 E= 3.231873D+00 MO Center= -6.3D-01, -1.9D-01, -4.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.395603 5 O s 39 -7.190061 2 O s 12 -3.281566 1 C py 184 2.855476 7 N s 99 -2.589011 4 C py 159 2.340100 6 N s 188 -2.108833 7 N s 155 -2.055200 6 N s 53 2.027716 2 O dxx 69 1.908279 3 N px Vector 156 Occ=0.000000D+00 E= 3.248770D+00 MO Center= -1.9D-01, -2.6D-01, 3.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.862805 5 O s 20 1.527192 1 C dxz 39 -1.285613 2 O s 99 -1.262751 4 C py 69 -1.191720 3 N px 72 -1.102698 3 N s 26 -1.024226 1 C dxz 155 -0.988206 6 N s 14 0.871960 1 C s 215 -0.844691 9 H s Vector 157 Occ=0.000000D+00 E= 3.275087D+00 MO Center= -2.8D-01, 8.2D-02, -2.9D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 2.630458 3 N px 39 2.566478 2 O s 72 2.386131 3 N s 99 2.334978 4 C py 126 -2.317004 5 O s 184 -2.280300 7 N s 155 2.117894 6 N s 114 -1.861439 4 C dyy 215 1.842672 9 H s 68 1.668123 3 N s Vector 158 Occ=0.000000D+00 E= 3.287572D+00 MO Center= -1.1D-01, 4.9D-01, -3.5D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.879938 7 N s 99 -4.265814 4 C py 126 4.218330 5 O s 39 -3.731156 2 O s 155 -3.716783 6 N s 72 -3.684782 3 N s 68 -3.274235 3 N s 69 -3.080116 3 N px 156 2.933548 6 N px 157 2.674687 6 N py Vector 159 Occ=0.000000D+00 E= 3.328383D+00 MO Center= -1.9D-01, 4.7D-01, -4.3D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.856849 7 N s 155 -1.727980 6 N s 99 -1.708441 4 C py 39 -1.588990 2 O s 126 1.555401 5 O s 107 1.347366 4 C dxz 157 1.342104 6 N py 68 -1.192961 3 N s 72 -1.171962 3 N s 113 -1.172982 4 C dxz Vector 160 Occ=0.000000D+00 E= 3.401121D+00 MO Center= -2.9D-01, 4.2D-01, -4.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.279624 4 C s 68 -3.936888 3 N s 155 -3.435812 6 N s 99 -3.352780 4 C py 184 3.230735 7 N s 10 -2.466127 1 C s 11 -2.103714 1 C px 130 1.597129 5 O s 95 1.490803 4 C py 159 -1.486361 6 N s Vector 161 Occ=0.000000D+00 E= 3.440541D+00 MO Center= -1.6D-01, 4.5D-01, -3.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 -1.434782 4 C dyz 10 1.363672 1 C s 115 1.146235 4 C dyz 184 -1.111883 7 N s 28 0.980892 1 C dyz 22 -0.959533 1 C dyz 97 0.948842 4 C s 26 0.818340 1 C dxz 126 -0.781481 5 O s 20 -0.625334 1 C dxz Vector 162 Occ=0.000000D+00 E= 3.448292D+00 MO Center= -1.3D-01, -3.8D-02, 1.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.294010 7 N s 10 3.945976 1 C s 126 -3.552020 5 O s 155 2.955718 6 N s 159 -1.964769 6 N s 39 1.936625 2 O s 11 1.852951 1 C px 99 1.745044 4 C py 12 1.662178 1 C py 101 1.617121 4 C s Vector 163 Occ=0.000000D+00 E= 3.465086D+00 MO Center= -2.7D-01, 2.3D-01, -2.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.578071 6 N s 97 -3.239390 4 C s 156 -2.487416 6 N px 10 -2.087825 1 C s 112 1.714985 4 C dxy 98 -1.689319 4 C px 225 1.677471 10 H s 39 -1.595741 2 O s 25 1.480411 1 C dxy 99 1.370219 4 C py Vector 164 Occ=0.000000D+00 E= 3.531709D+00 MO Center= -2.2D-01, 4.8D-01, -4.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.875881 3 N s 97 -2.744493 4 C s 112 -2.523510 4 C dxy 69 2.436410 3 N px 94 2.143960 4 C px 98 2.063928 4 C px 99 2.069726 4 C py 70 1.732780 3 N py 27 -1.596935 1 C dyy 72 1.451399 3 N s Vector 165 Occ=0.000000D+00 E= 3.574260D+00 MO Center= 7.3D-03, 1.4D-01, 2.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.036815 3 N s 155 3.895011 6 N s 69 3.368660 3 N px 10 -3.136553 1 C s 215 2.890424 9 H s 68 2.832447 3 N s 126 -2.680636 5 O s 99 2.363975 4 C py 112 -2.121955 4 C dxy 184 -2.008219 7 N s Vector 166 Occ=0.000000D+00 E= 3.620299D+00 MO Center= -1.7D-01, -3.2D-01, 4.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.229037 1 C s 97 -3.389371 4 C s 70 2.866105 3 N py 99 2.254172 4 C py 215 2.143554 9 H s 69 1.760740 3 N px 184 1.686757 7 N s 7 -1.557740 1 C px 72 1.466068 3 N s 29 -1.388660 1 C dzz Vector 167 Occ=0.000000D+00 E= 3.662756D+00 MO Center= 2.1D-01, 5.9D-02, 6.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.405751 2 O s 184 -3.977942 7 N s 159 3.424371 6 N s 126 -2.921854 5 O s 188 -2.920078 7 N s 25 -2.842715 1 C dxy 10 2.719688 1 C s 155 2.699030 6 N s 12 2.675133 1 C py 185 1.892026 7 N px Vector 168 Occ=0.000000D+00 E= 3.677815D+00 MO Center= -7.3D-02, -6.8D-02, 2.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.896818 1 C s 184 -4.746013 7 N s 159 3.866270 6 N s 39 3.630546 2 O s 188 -3.552648 7 N s 126 -3.267847 5 O s 155 2.984610 6 N s 12 2.827146 1 C py 25 -2.332234 1 C dxy 185 2.047400 7 N px Vector 169 Occ=0.000000D+00 E= 3.704492D+00 MO Center= -2.4D-01, -1.7D-02, -1.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.382911 2 O s 10 -2.923219 1 C s 8 2.056267 1 C py 126 1.881915 5 O s 25 -1.851819 1 C dxy 97 -1.790850 4 C s 215 1.662459 9 H s 68 -1.603682 3 N s 95 -1.543226 4 C py 85 -1.391794 3 N dyy Vector 170 Occ=0.000000D+00 E= 3.756576D+00 MO Center= -2.8D-01, -2.6D+00, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.207983 8 H pz 213 -0.708967 8 H pz 26 0.600960 1 C dxz 184 -0.332812 7 N s 17 -0.316664 1 C pz 46 0.315158 2 O pz 191 0.309305 7 N pz 57 0.301628 2 O dyz 28 -0.292478 1 C dyz 69 -0.269410 3 N px Vector 171 Occ=0.000000D+00 E= 3.787403D+00 MO Center= -4.1D-01, 3.9D-01, -5.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 0.992219 7 N s 159 -0.883196 6 N s 115 0.824668 4 C dyz 220 0.810384 9 H pz 39 -0.758878 2 O s 155 -0.753015 6 N s 67 0.638334 3 N pz 154 0.627352 6 N pz 188 0.583536 7 N s 25 0.575828 1 C dxy Vector 172 Occ=0.000000D+00 E= 3.832949D+00 MO Center= -1.2D-01, -1.6D-02, 9.8D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.100478 3 N s 97 -5.385578 4 C s 99 5.179134 4 C py 155 4.672061 6 N s 69 4.563018 3 N px 126 -4.457824 5 O s 10 -4.129376 1 C s 72 3.689286 3 N s 156 -2.811562 6 N px 12 -2.505143 1 C py Vector 173 Occ=0.000000D+00 E= 3.928987D+00 MO Center= 3.4D-01, 3.7D-01, 3.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.587228 7 N s 97 2.850402 4 C s 39 -2.749392 2 O s 10 -2.186843 1 C s 12 -2.175483 1 C py 188 2.018010 7 N s 111 -1.847621 4 C dxx 226 -1.709902 10 H s 93 -1.665602 4 C s 112 -1.650036 4 C dxy Vector 174 Occ=0.000000D+00 E= 3.958497D+00 MO Center= 1.0D+00, -9.8D-02, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.877153 4 C s 99 -1.373673 4 C py 155 -1.221043 6 N s 126 1.089165 5 O s 183 -1.081851 7 N pz 184 1.074239 7 N s 156 1.024556 6 N px 157 0.900993 6 N py 179 0.859023 7 N pz 225 -0.819350 10 H s Vector 175 Occ=0.000000D+00 E= 4.037198D+00 MO Center= -3.4D-01, -1.7D+00, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.640747 3 N s 184 -3.195474 7 N s 155 2.966730 6 N s 99 2.306330 4 C py 11 2.054936 1 C px 12 -1.995871 1 C py 70 -1.954439 3 N py 188 -1.840592 7 N s 69 1.815863 3 N px 97 -1.644124 4 C s Vector 176 Occ=0.000000D+00 E= 4.052252D+00 MO Center= -8.7D-01, 1.4D-01, -7.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.407018 3 N pz 68 1.383568 3 N s 67 -1.184678 3 N pz 63 0.928938 3 N pz 39 -0.759743 2 O s 12 -0.745127 1 C py 73 0.684106 3 N px 97 -0.679166 4 C s 99 0.680375 4 C py 216 0.675007 9 H s Vector 177 Occ=0.000000D+00 E= 4.065472D+00 MO Center= -4.6D-03, -1.6D-01, 4.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.757601 1 C dxy 39 -1.876290 2 O s 226 -1.704348 10 H s 216 1.491073 9 H s 10 1.374297 1 C s 156 1.336394 6 N px 160 1.211446 6 N px 73 1.200643 3 N px 14 1.146542 1 C s 155 -0.996781 6 N s Vector 178 Occ=0.000000D+00 E= 4.100196D+00 MO Center= 8.1D-01, 1.6D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.279411 3 N s 158 -1.230704 6 N pz 155 1.185915 6 N s 12 -1.093286 1 C py 154 1.096446 6 N pz 156 -1.064819 6 N px 98 -1.022831 4 C px 39 -0.943663 2 O s 97 -0.932788 4 C s 99 0.880700 4 C py Vector 179 Occ=0.000000D+00 E= 4.124575D+00 MO Center= 3.4D-01, 1.6D-01, 4.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.241163 7 N s 157 2.859516 6 N py 39 -2.373544 2 O s 98 -2.105290 4 C px 12 -2.039635 1 C py 70 -1.697788 3 N py 25 1.564669 1 C dxy 186 1.508044 7 N py 82 -1.209499 3 N dxx 188 1.213236 7 N s Vector 180 Occ=0.000000D+00 E= 4.174674D+00 MO Center= -4.6D-01, -9.8D-01, 6.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 3.787762 4 C py 68 3.751401 3 N s 184 -3.517256 7 N s 155 3.333682 6 N s 159 3.267402 6 N s 126 -3.085267 5 O s 97 -2.870381 4 C s 188 -2.596059 7 N s 72 1.997999 3 N s 11 1.888113 1 C px Vector 181 Occ=0.000000D+00 E= 4.219896D+00 MO Center= 4.5D-01, 1.7D-01, 7.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.902777 6 N s 68 3.362022 3 N s 184 2.270071 7 N s 93 -2.086784 4 C s 69 2.022693 3 N px 114 -1.998947 4 C dyy 156 -1.982371 6 N px 111 -1.941798 4 C dxx 101 1.868070 4 C s 159 -1.839419 6 N s Vector 182 Occ=0.000000D+00 E= 4.318413D+00 MO Center= -1.2D-01, -5.1D-01, 7.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.924867 3 N s 97 -3.317464 4 C s 69 2.698258 3 N px 70 -2.675675 3 N py 11 2.595691 1 C px 39 2.415302 2 O s 155 2.178151 6 N s 10 -2.137021 1 C s 72 2.024871 3 N s 98 -1.905409 4 C px Vector 183 Occ=0.000000D+00 E= 4.327807D+00 MO Center= -3.1D-01, 2.7D-01, -3.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.965477 4 C s 68 -4.272068 3 N s 69 -3.232011 3 N px 156 3.190257 6 N px 114 3.173480 4 C dyy 99 -2.831611 4 C py 155 -2.827263 6 N s 184 -2.106118 7 N s 11 1.741568 1 C px 39 1.492705 2 O s Vector 184 Occ=0.000000D+00 E= 4.867740D+00 MO Center= 5.3D-02, -9.5D-03, 4.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.345925 3 N dyz 167 0.922273 6 N dyz 86 -0.910844 3 N dyz 196 0.825765 7 N dyz 173 -0.781107 6 N dyz 202 -0.708670 7 N dyz 194 0.692271 7 N dxz 200 -0.476277 7 N dxz 13 -0.203733 1 C pz 129 -0.201733 5 O pz Vector 185 Occ=0.000000D+00 E= 4.902429D+00 MO Center= 1.0D+00, 1.0D-01, 1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.187175 6 N dxz 194 1.044634 7 N dxz 167 -0.967418 6 N dyz 171 -0.877361 6 N dxz 200 -0.721659 7 N dxz 173 0.650836 6 N dyz 184 -0.582701 7 N s 196 0.536937 7 N dyz 26 -0.467136 1 C dxz 155 -0.468249 6 N s Vector 186 Occ=0.000000D+00 E= 4.914072D+00 MO Center= 6.3D-01, -5.8D-01, 1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.754343 7 N s 6 -3.239383 1 C s 24 -2.627401 1 C dxx 27 -2.119533 1 C dyy 185 -2.036294 7 N px 181 -1.948179 7 N px 68 -1.779548 3 N s 7 -1.733341 1 C px 198 1.712057 7 N dxx 10 1.520162 1 C s Vector 187 Occ=0.000000D+00 E= 4.950425D+00 MO Center= 6.7D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.621169 7 N dyz 202 -1.234293 7 N dyz 194 -0.785982 7 N dxz 80 -0.631034 3 N dyz 86 0.577230 3 N dyz 200 0.564543 7 N dxz 28 0.545068 1 C dyz 187 -0.462661 7 N pz 158 0.442789 6 N pz 78 -0.385315 3 N dxz Vector 188 Occ=0.000000D+00 E= 4.979312D+00 MO Center= 3.0D-02, 9.1D-02, 2.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.304590 1 C s 97 -3.245255 4 C s 155 2.638124 6 N s 184 -2.509504 7 N s 93 1.625329 4 C s 66 -1.399545 3 N py 95 -1.308823 4 C py 39 -1.221668 2 O s 83 -1.210414 3 N dxy 186 -1.191998 7 N py Vector 189 Occ=0.000000D+00 E= 4.995530D+00 MO Center= 3.1D-01, 3.1D-01, 5.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.311630 1 C s 167 1.281117 6 N dyz 173 -1.047297 6 N dyz 80 -1.000919 3 N dyz 86 0.841594 3 N dyz 97 -0.783914 4 C s 165 0.647643 6 N dxz 26 -0.613133 1 C dxz 171 -0.590624 6 N dxz 115 0.575127 4 C dyz Vector 190 Occ=0.000000D+00 E= 5.024452D+00 MO Center= -8.1D-01, -3.5D-02, -7.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.621791 3 N dxz 84 -1.465036 3 N dxz 28 0.621965 1 C dyz 80 -0.597500 3 N dyz 115 -0.562161 4 C dyz 86 0.535219 3 N dyz 68 -0.522596 3 N s 10 0.505567 1 C s 38 -0.505594 2 O pz 42 0.459859 2 O pz Vector 191 Occ=0.000000D+00 E= 5.071996D+00 MO Center= 6.5D-01, 2.3D-02, 1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.368210 6 N dxz 171 -1.293230 6 N dxz 194 -1.065029 7 N dxz 200 1.062803 7 N dxz 26 0.724989 1 C dxz 10 0.666766 1 C s 68 -0.606946 3 N s 80 0.548119 3 N dyz 78 0.522975 3 N dxz 86 -0.514597 3 N dyz Vector 192 Occ=0.000000D+00 E= 5.091499D+00 MO Center= 1.7D-01, 3.5D-01, 2.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.253798 3 N s 184 3.896961 7 N s 97 -2.624185 4 C s 10 -2.424127 1 C s 188 -2.432575 7 N s 157 2.292594 6 N py 159 2.227855 6 N s 186 1.895696 7 N py 126 1.533043 5 O s 155 -1.426120 6 N s Vector 193 Occ=0.000000D+00 E= 5.109847D+00 MO Center= -8.3D-01, -1.7D+00, 7.8D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.382731 2 O pz 34 -1.121406 2 O pz 42 -0.882207 2 O pz 84 -0.768463 3 N dxz 78 0.754417 3 N dxz 155 -0.557133 6 N s 10 0.493979 1 C s 46 0.424578 2 O pz 17 -0.400278 1 C pz 188 -0.362310 7 N s Vector 194 Occ=0.000000D+00 E= 5.120485D+00 MO Center= -8.0D-02, 4.1D-01, -2.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.779529 1 C s 184 -2.728900 7 N s 155 -2.010222 6 N s 215 1.629885 9 H s 65 1.206034 3 N px 25 1.186144 1 C dxy 82 -1.052656 3 N dxx 97 0.936794 4 C s 185 0.934460 7 N px 98 0.840419 4 C px Vector 195 Occ=0.000000D+00 E= 5.154317D+00 MO Center= 6.7D-01, 1.5D-01, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.527555 3 N s 170 2.195161 6 N dxy 155 -2.044309 6 N s 157 -2.015778 6 N py 126 -1.789065 5 O s 101 -1.729789 4 C s 14 1.668477 1 C s 98 1.583403 4 C px 39 1.513874 2 O s 93 1.375902 4 C s Vector 196 Occ=0.000000D+00 E= 5.206074D+00 MO Center= -2.8D-01, 2.2D+00, -2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.483282 5 O pz 121 -1.199296 5 O pz 129 -0.885481 5 O pz 133 0.508742 5 O pz 104 -0.476966 4 C pz 171 0.457662 6 N dxz 84 -0.374422 3 N dxz 165 -0.372873 6 N dxz 184 -0.354336 7 N s 78 0.311137 3 N dxz Vector 197 Occ=0.000000D+00 E= 5.228951D+00 MO Center= 1.8D-01, 2.1D-02, 5.6D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.729167 7 N s 68 2.276057 3 N s 12 -1.953776 1 C py 126 1.959515 5 O s 170 -1.900291 6 N dxy 185 -1.844784 7 N px 83 -1.540169 3 N dxy 199 -1.531434 7 N dxy 6 -1.422273 1 C s 11 -1.425901 1 C px Vector 198 Occ=0.000000D+00 E= 5.277976D+00 MO Center= 6.9D-01, -1.9D-01, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.908234 6 N s 184 -5.753727 7 N s 186 -2.409183 7 N py 39 1.954825 2 O s 12 1.926644 1 C py 159 -1.813639 6 N s 11 1.679961 1 C px 199 1.579856 7 N dxy 193 -1.315263 7 N dxy 97 -1.188655 4 C s Vector 199 Occ=0.000000D+00 E= 5.298279D+00 MO Center= -5.1D-01, -3.4D-02, -3.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.675183 6 N s 188 -3.463923 7 N s 101 -3.319714 4 C s 68 -3.097795 3 N s 83 -3.007038 3 N dxy 155 -3.019339 6 N s 14 2.863757 1 C s 99 -2.159330 4 C py 93 1.982957 4 C s 186 1.653976 7 N py Vector 200 Occ=0.000000D+00 E= 5.328920D+00 MO Center= 6.0D-01, 2.1D-01, 1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.306702 6 N s 184 -2.121405 7 N s 99 1.925045 4 C py 126 -1.446209 5 O s 156 -1.266652 6 N px 130 -1.051556 5 O s 170 -0.985553 6 N dxy 186 -0.968362 7 N py 112 0.953775 4 C dxy 98 -0.945999 4 C px Vector 201 Occ=0.000000D+00 E= 5.396453D+00 MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.145662 1 C s 188 -2.139618 7 N s 159 1.640586 6 N s 14 1.365436 1 C s 216 -1.307237 9 H s 73 -1.222031 3 N px 6 -1.124795 1 C s 24 -1.105311 1 C dxx 85 1.103367 3 N dyy 160 -1.094123 6 N px Vector 202 Occ=0.000000D+00 E= 5.594294D+00 MO Center= 7.9D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.546161 7 N s 155 -3.782232 6 N s 159 2.981764 6 N s 25 2.661469 1 C dxy 188 -2.666778 7 N s 180 -1.900262 7 N s 97 -1.768001 4 C s 101 -1.712254 4 C s 225 1.692050 10 H s 203 -1.463902 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.759402D+00 MO Center= -4.6D-02, 2.2D-01, 4.6D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.677582 7 N s 159 -2.437368 6 N s 72 2.321189 3 N s 215 2.295698 9 H s 112 -2.243963 4 C dxy 65 1.745490 3 N px 225 -1.639747 10 H s 152 1.626885 6 N px 68 -1.395806 3 N s 156 1.375458 6 N px Vector 204 Occ=0.000000D+00 E= 5.793742D+00 MO Center= 2.7D-01, 1.6D-01, 5.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.091304 4 C s 114 -1.637029 4 C dyy 99 -1.441527 4 C py 126 1.440666 5 O s 156 1.367838 6 N px 12 1.277246 1 C py 82 1.207074 3 N dxx 226 -1.153373 10 H s 215 -1.123057 9 H s 160 1.113444 6 N px Vector 205 Occ=0.000000D+00 E= 5.801787D+00 MO Center= -2.9D-01, -8.0D-01, 6.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.394372 7 N s 112 2.280647 4 C dxy 68 -1.932993 3 N s 69 -1.728017 3 N px 10 1.669275 1 C s 159 1.645524 6 N s 72 -1.553877 3 N s 12 1.528789 1 C py 83 -1.467920 3 N dxy 25 1.453594 1 C dxy Vector 206 Occ=0.000000D+00 E= 5.964070D+00 MO Center= -1.9D-01, -6.0D-01, 6.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.493412 6 N s 27 -2.171307 1 C dyy 68 1.903386 3 N s 7 1.598152 1 C px 112 1.430905 4 C dxy 184 -1.427200 7 N s 11 1.418472 1 C px 114 -1.410832 4 C dyy 72 1.303949 3 N s 69 1.289282 3 N px Vector 207 Occ=0.000000D+00 E= 6.013299D+00 MO Center= -5.0D-02, 3.2D-01, 2.6D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.698359 3 N s 215 -3.595119 9 H s 225 3.084492 10 H s 155 -2.619511 6 N s 82 2.208225 3 N dxx 170 -1.889493 6 N dxy 159 1.866825 6 N s 72 -1.822960 3 N s 156 -1.657431 6 N px 69 -1.635397 3 N px Vector 208 Occ=0.000000D+00 E= 6.285541D+00 MO Center= -5.9D-01, -1.4D+00, 8.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.533424 1 C dxy 37 -2.001601 2 O py 8 -1.571657 1 C py 27 1.445625 1 C dyy 54 -1.361198 2 O dxy 7 -1.245882 1 C px 93 1.241330 4 C s 155 -1.244621 6 N s 101 -1.168994 4 C s 33 1.132656 2 O py Vector 209 Occ=0.000000D+00 E= 6.613508D+00 MO Center= -3.0D-01, 1.7D+00, -1.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.511391 4 C dyy 95 2.861136 4 C py 124 2.374178 5 O py 93 2.072484 4 C s 25 -1.780939 1 C dxy 143 -1.694948 5 O dyy 155 -1.693543 6 N s 126 -1.623745 5 O s 112 -1.512971 4 C dxy 128 1.474853 5 O py Vector 210 Occ=0.000000D+00 E= 6.841903D+00 MO Center= -4.2D-01, 1.7D+00, -2.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.699892 5 O dxz 142 -0.884543 5 O dxz 49 0.629587 2 O dxz 113 0.427639 4 C dxz 138 0.398932 5 O dyz 51 -0.389892 2 O dyz 55 -0.372316 2 O dxz 134 -0.240973 5 O dxx 57 0.234285 2 O dyz 144 -0.209279 5 O dyz Vector 211 Occ=0.000000D+00 E= 6.863723D+00 MO Center= -8.3D-01, -1.5D+00, 5.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.627473 2 O dxz 55 -0.985429 2 O dxz 136 -0.733505 5 O dxz 51 -0.616045 2 O dyz 142 0.393096 5 O dxz 57 0.386565 2 O dyz 26 0.347021 1 C dxz 52 0.289811 2 O dzz 28 -0.287139 1 C dyz 113 -0.244672 4 C dxz Vector 212 Occ=0.000000D+00 E= 6.910671D+00 MO Center= -3.3D-01, 2.3D+00, -2.5D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.410304 4 C dyy 126 -0.991252 5 O s 134 -0.929668 5 O dxx 95 0.875918 4 C py 139 0.869302 5 O dzz 112 -0.859110 4 C dxy 93 0.673257 4 C s 99 0.672933 4 C py 124 0.652645 5 O py 159 0.655850 6 N s Vector 213 Occ=0.000000D+00 E= 6.930154D+00 MO Center= -9.1D-01, -2.0D+00, 9.7D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.799799 2 O dyz 57 -1.215535 2 O dyz 49 0.777523 2 O dxz 28 -0.632231 1 C dyz 55 -0.512591 2 O dxz 26 -0.441305 1 C dxz 42 -0.343899 2 O pz 84 0.261677 3 N dxz 138 -0.191431 5 O dyz 136 0.187491 5 O dxz Vector 214 Occ=0.000000D+00 E= 7.086677D+00 MO Center= -3.4D-01, 2.3D+00, -2.6D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.900818 5 O dyz 144 -1.414427 5 O dyz 115 -0.987144 4 C dyz 129 0.529788 5 O pz 135 -0.318858 5 O dxy 136 -0.320257 5 O dxz 171 0.268621 6 N dxz 139 -0.257640 5 O dzz 142 0.240103 5 O dxz 141 0.235102 5 O dxy Vector 215 Occ=0.000000D+00 E= 7.182702D+00 MO Center= -9.0D-01, -2.0D+00, 9.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.551524 2 O s 40 1.898924 2 O px 27 -1.663048 1 C dyy 205 -1.603729 8 H s 184 1.468989 7 N s 47 -1.070382 2 O dxx 25 1.043688 1 C dxy 6 -1.017385 1 C s 159 -0.995658 6 N s 58 -0.948688 2 O dzz Vector 216 Occ=0.000000D+00 E= 7.294924D+00 MO Center= -6.9D-01, -4.4D-01, -3.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.156611 2 O s 126 3.101731 5 O s 41 1.487886 2 O py 159 -1.455002 6 N s 128 -1.443088 5 O py 24 -1.368564 1 C dxx 111 -1.272493 4 C dxx 114 -1.271126 4 C dyy 6 -1.161046 1 C s 25 -1.124638 1 C dxy Vector 217 Occ=0.000000D+00 E= 7.308994D+00 MO Center= -3.3D-01, 2.4D+00, -2.6D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.661219 4 C dxy 135 -1.813995 5 O dxy 141 1.728729 5 O dxy 127 -1.005204 5 O px 184 -0.965761 7 N s 159 0.715657 6 N s 151 0.678464 6 N s 39 -0.625730 2 O s 111 -0.603313 4 C dxx 64 -0.587380 3 N s Vector 218 Occ=0.000000D+00 E= 7.361858D+00 MO Center= -5.9D-01, 2.4D-01, -8.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.955542 5 O s 39 5.463495 2 O s 99 2.746957 4 C py 114 2.669578 4 C dyy 12 2.564795 1 C py 128 2.540443 5 O py 184 -1.716779 7 N s 93 1.501938 4 C s 24 -1.467856 1 C dxx 6 -1.346255 1 C s Vector 219 Occ=0.000000D+00 E= 7.445627D+00 MO Center= -8.9D-01, -1.8D+00, 7.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.164835 7 N s 126 2.888273 5 O s 159 -2.719944 6 N s 101 2.579185 4 C s 41 -2.474833 2 O py 54 -2.274795 2 O dxy 11 -2.235827 1 C px 14 -2.221102 1 C s 184 2.079982 7 N s 48 1.975365 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.782756D+00 MO Center= -2.8D-01, -7.7D-01, 6.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.241366 1 C s 6 5.560547 1 C s 97 3.562834 4 C s 18 -3.077284 1 C dxx 23 -3.078429 1 C dzz 21 -3.042970 1 C dyy 24 -2.962686 1 C dxx 27 -2.928355 1 C dyy 29 -2.895828 1 C dzz 93 1.780891 4 C s Vector 221 Occ=0.000000D+00 E= 8.874313D+00 MO Center= -1.3D-01, 1.1D+00, -9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.032517 4 C s 93 5.451582 4 C s 159 -3.579716 6 N s 114 -3.200604 4 C dyy 188 3.100969 7 N s 108 -3.054642 4 C dyy 110 -3.016153 4 C dzz 105 -2.985916 4 C dxx 116 -2.843138 4 C dzz 111 -2.787956 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273195D+01 MO Center= 1.0D+00, -2.2D-01, 1.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.218060 7 N s 155 -5.940199 6 N s 188 -5.054276 7 N s 180 4.945086 7 N s 159 4.482203 6 N s 151 -3.809809 6 N s 14 2.713388 1 C s 197 -2.517782 7 N dzz 192 -2.504129 7 N dxx 195 -2.445423 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281714D+01 MO Center= -9.8D-01, 1.7D-01, -1.1D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.719464 3 N s 64 6.414262 3 N s 81 -3.278943 3 N dzz 79 -3.232742 3 N dyy 76 -3.204334 3 N dxx 82 -3.057700 3 N dxx 85 -2.966987 3 N dyy 87 -2.823155 3 N dzz 72 -1.996789 3 N s 60 -1.885447 3 N s Vector 224 Occ=0.000000D+00 E= 1.288397D+01 MO Center= 1.0D+00, 4.1D-02, 1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.360999 6 N s 151 5.235642 6 N s 180 4.584719 7 N s 184 3.905630 7 N s 166 -2.561195 6 N dyy 168 -2.517646 6 N dzz 163 -2.476209 6 N dxx 172 -2.193010 6 N dyy 169 -2.124601 6 N dxx 195 -2.122550 7 N dyy Vector 225 Occ=0.000000D+00 E= 1.767273D+01 MO Center= -8.6D-01, -1.6D+00, 5.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.180973 2 O s 39 6.160552 2 O s 47 -3.116935 2 O dxx 50 -3.109201 2 O dyy 52 -3.124170 2 O dzz 122 2.796696 5 O s 56 -2.642497 2 O dyy 58 -2.621681 2 O dzz 43 -2.600123 2 O s 53 -2.611018 2 O dxx Vector 226 Occ=0.000000D+00 E= 1.777579D+01 MO Center= -4.1D-01, 1.9D+00, -2.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.975987 5 O s 122 6.944302 5 O s 39 -3.214791 2 O s 137 -3.130361 5 O dyy 134 -3.109237 5 O dxx 139 -3.116097 5 O dzz 99 -3.029287 4 C py 140 -2.778128 5 O dxx 145 -2.763787 5 O dzz 155 -2.711190 6 N s Vector 227 Occ=0.000000D+00 E= 3.579336D+01 MO Center= -1.0D-01, 1.2D+00, -9.4D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.470034 4 C s 93 5.119848 4 C s 89 -4.532009 4 C s 159 -4.001008 6 N s 111 -3.376525 4 C dxx 116 -3.368628 4 C dzz 114 -3.272454 4 C dyy 188 3.213156 7 N s 110 -2.855450 4 C dzz 105 -2.763040 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.588154D+01 MO Center= -2.9D-01, -9.0D-01, 8.1D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.873575 1 C s 6 5.287987 1 C s 2 -4.544109 1 C s 29 -3.342403 1 C dzz 97 3.343548 4 C s 27 -3.245753 1 C dyy 24 -3.177457 1 C dxx 23 -2.867427 1 C dzz 18 -2.747247 1 C dxx 21 -2.733744 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.024873D+01 MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.946205 7 N s 180 4.262771 7 N s 188 -3.753448 7 N s 176 -3.549794 7 N s 68 3.301461 3 N s 155 3.108761 6 N s 151 2.569290 6 N s 201 -2.209451 7 N dyy 203 -2.148859 7 N dzz 175 2.112971 7 N s Vector 230 Occ=0.000000D+00 E= 5.118199D+01 MO Center= 7.5D-01, 5.0D-02, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.255874 6 N s 184 -6.919453 7 N s 188 5.262776 7 N s 159 -4.878926 6 N s 68 3.983485 3 N s 147 -3.221306 6 N s 151 3.139319 6 N s 180 -2.746880 7 N s 176 2.658295 7 N s 101 2.616500 4 C s Vector 231 Occ=0.000000D+00 E= 5.136264D+01 MO Center= -4.1D-01, 2.9D-01, -4.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.067034 3 N s 155 -4.483254 6 N s 64 4.104790 3 N s 159 4.028451 6 N s 60 -3.835827 3 N s 82 -2.909357 3 N dxx 72 -2.880460 3 N s 85 -2.723222 3 N dyy 151 -2.567763 6 N s 87 -2.538457 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.707245D+01 MO Center= -5.7D-01, 6.2D-01, -1.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.745668 5 O s 122 3.984944 5 O s 39 3.612227 2 O s 118 -3.378884 5 O s 35 3.348439 2 O s 31 -2.728169 2 O s 117 2.114531 5 O s 140 -1.991138 5 O dxx 145 -1.987423 5 O dzz 43 -1.971449 2 O s Vector 233 Occ=0.000000D+00 E= 6.741658D+01 MO Center= -7.0D-01, -3.5D-01, -4.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.865003 2 O s 126 -5.856037 5 O s 35 3.984410 2 O s 31 -3.406468 2 O s 184 -3.062313 7 N s 122 -3.042812 5 O s 118 2.741160 5 O s 99 2.711049 4 C py 155 2.569460 6 N s 30 2.120663 2 O s center of mass -------------- x = -0.19929937 y = 0.11003825 z = 0.01829646 moments of inertia (a.u.) ------------------ 795.966007780739 -71.601819532966 -25.568702467846 -71.601819532966 249.696576854922 66.516366426808 -25.568702467846 66.516366426808 1025.736930833890 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.047467 5.146781 5.146781 -10.341028 1 0 1 0 -1.295421 -2.710101 -2.710101 4.124781 1 0 0 1 0.121817 -0.490296 -0.490296 1.102410 2 2 0 0 -25.458100 -80.757069 -80.757069 136.056039 2 1 1 0 2.245895 -18.247794 -18.247794 38.741483 2 1 0 1 0.121724 -6.832722 -6.832722 13.787168 2 0 2 0 -33.151869 -221.562345 -221.562345 409.972821 2 0 1 1 0.496112 17.399797 17.399797 -34.303483 2 0 0 2 -30.204630 -17.725480 -17.725480 5.246330 Line search: step= 1.00 grad=-1.9D-05 hess= 2.8D-06 energy= -392.709121 mode=downhill new step= 3.31 predicted energy= -392.709136 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 23 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.29589272 -0.97441262 0.08437216 2 O 8.0000 -0.92740592 -2.14671760 0.10895757 3 N 7.0000 -1.00444436 0.17291150 -0.11200298 4 C 6.0000 -0.10103364 1.24483428 -0.10093232 5 O 8.0000 -0.33440927 2.41812504 -0.25758892 6 N 7.0000 1.08299228 0.60135022 0.13028858 7 N 7.0000 0.96306327 -0.77875143 0.22752380 8 H 1.0000 -0.27143038 -2.83605670 0.26240421 9 H 1.0000 -1.99920567 0.26315015 -0.22688974 10 H 1.0000 1.98677234 1.03581528 0.15151644 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.7617689532 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -10.3342785547 4.2051509244 1.1702789073 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 2346.5 Time prior to 1st pass: 2346.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7090839674 -6.95D+02 1.72D-04 3.42D-04 2353.5 d= 0,ls=0.0,diis 2 -392.7091336961 -4.97D-05 2.08D-05 9.34D-06 2360.6 d= 0,ls=0.0,diis 3 -392.7091355388 -1.84D-06 4.59D-06 3.41D-06 2367.5 d= 0,ls=0.0,diis 4 -392.7091358515 -3.13D-07 2.36D-06 5.27D-07 2374.3 Total DFT energy = -392.709135851478 One electron energy = -1134.626689182751 Coulomb energy = 488.979468421766 Exchange-Corr. energy = -49.823684043726 Nuclear repulsion energy = 302.761768953234 Numeric. integr. density = 51.999986435365 Total iterative time = 27.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970468D+01 MO Center= -9.3D-01, -2.1D+00, 1.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553998 2 O s 31 0.464392 2 O s 39 0.025289 2 O s Vector 2 Occ=2.000000D+00 E=-1.960205D+01 MO Center= -3.3D-01, 2.4D+00, -2.6D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553997 5 O s 118 0.464456 5 O s 126 0.029960 5 O s Vector 3 Occ=2.000000D+00 E=-1.482361D+01 MO Center= 1.1D+00, 6.0D-01, 1.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560329 6 N s 147 0.458879 6 N s 155 0.039691 6 N s Vector 4 Occ=2.000000D+00 E=-1.481973D+01 MO Center= -1.0D+00, 1.7D-01, -1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560312 3 N s 60 0.458888 3 N s 68 0.038206 3 N s Vector 5 Occ=2.000000D+00 E=-1.479217D+01 MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560345 7 N s 176 0.458861 7 N s 184 0.041147 7 N s 188 -0.029052 7 N s Vector 6 Occ=2.000000D+00 E=-1.069533D+01 MO Center= -3.0D-01, -9.7D-01, 8.4D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566483 1 C s 2 0.453217 1 C s 10 0.069993 1 C s 6 0.028084 1 C s Vector 7 Occ=2.000000D+00 E=-1.069094D+01 MO Center= -1.0D-01, 1.2D+00, -1.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566502 4 C s 89 0.453284 4 C s 97 0.068572 4 C s 93 0.026723 4 C s Vector 8 Occ=2.000000D+00 E=-1.260791D+00 MO Center= -4.7D-01, -1.4D+00, 9.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.406147 2 O s 39 0.251298 2 O s 6 0.211892 1 C s 64 0.153065 3 N s 180 0.141934 7 N s 31 -0.138658 2 O s 151 0.127366 6 N s 10 0.099369 1 C s 93 0.090121 4 C s 30 -0.089256 2 O s Vector 9 Occ=2.000000D+00 E=-1.209458D+00 MO Center= -1.2D-01, 1.6D-01, -1.2D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.271737 2 O s 151 -0.231003 6 N s 122 -0.224305 5 O s 93 -0.210060 4 C s 39 0.196835 2 O s 126 -0.173081 5 O s 64 -0.166456 3 N s 180 -0.131393 7 N s 97 -0.096603 4 C s 31 -0.092810 2 O s Vector 10 Occ=2.000000D+00 E=-1.147228D+00 MO Center= -2.9D-02, 1.2D+00, -9.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.396706 5 O s 126 0.263728 5 O s 180 -0.198766 7 N s 151 -0.163493 6 N s 118 -0.136614 5 O s 35 0.125173 2 O s 93 0.115253 4 C s 95 0.113607 4 C py 91 0.096340 4 C py 6 -0.089879 1 C s Vector 11 Occ=2.000000D+00 E=-1.047480D+00 MO Center= -3.3D-01, 1.2D-01, -2.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.419243 3 N s 151 -0.234988 6 N s 68 0.183801 3 N s 180 -0.174009 7 N s 60 -0.144008 3 N s 155 -0.124346 6 N s 184 -0.098760 7 N s 59 -0.092775 3 N s 147 0.082830 6 N s 7 -0.075328 1 C px Vector 12 Occ=2.000000D+00 E=-9.402060D-01 MO Center= 5.3D-01, 3.2D-03, 9.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.302528 6 N s 180 -0.297000 7 N s 6 -0.216891 1 C s 122 -0.139807 5 O s 155 0.139715 6 N s 93 0.135315 4 C s 184 -0.119100 7 N s 35 0.112553 2 O s 147 -0.101590 6 N s 176 0.100196 7 N s Vector 13 Occ=2.000000D+00 E=-7.758942D-01 MO Center= -2.1D-01, -4.0D-01, 4.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.211194 4 C s 37 -0.180779 2 O py 66 0.154908 3 N py 6 -0.139160 1 C s 152 -0.138494 6 N px 7 0.130782 1 C px 33 -0.121775 2 O py 41 -0.118479 2 O py 225 -0.116033 10 H s 151 -0.114802 6 N s Vector 14 Occ=2.000000D+00 E=-7.556847D-01 MO Center= -2.9D-01, -1.5D-01, 1.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.235973 1 C s 180 -0.167866 7 N s 65 0.157263 3 N px 93 0.154201 4 C s 215 -0.145999 9 H s 37 0.140635 2 O py 64 -0.139394 3 N s 152 -0.130881 6 N px 68 -0.115976 3 N s 153 0.113327 6 N py Vector 15 Occ=2.000000D+00 E=-6.630257D-01 MO Center= -2.9D-01, -4.3D-01, 3.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.199126 1 C py 66 -0.158012 3 N py 93 -0.150879 4 C s 182 0.146586 7 N py 153 -0.141948 6 N py 37 -0.129849 2 O py 4 0.129107 1 C py 65 0.127460 3 N px 126 0.124553 5 O s 215 -0.120003 9 H s Vector 16 Occ=2.000000D+00 E=-6.349160D-01 MO Center= -1.1D-01, -6.4D-01, 7.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.213292 2 O py 153 -0.163909 6 N py 66 0.146066 3 N py 33 0.143389 2 O py 41 0.142144 2 O py 205 -0.133117 8 H s 8 -0.123525 1 C py 94 -0.114105 4 C px 93 0.112654 4 C s 149 -0.107471 6 N py Vector 17 Occ=2.000000D+00 E=-5.989068D-01 MO Center= -1.1D-02, 2.8D-01, -2.2D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.200947 6 N px 65 0.186211 3 N px 225 0.144275 10 H s 94 -0.141571 4 C px 148 0.134660 6 N px 215 -0.131193 9 H s 61 0.123532 3 N px 9 -0.116328 1 C pz 96 -0.107814 4 C pz 156 0.106338 6 N px Vector 18 Occ=2.000000D+00 E=-5.937099D-01 MO Center= -7.6D-02, 2.1D-02, 2.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.151729 1 C pz 67 0.148345 3 N pz 152 0.133289 6 N px 38 0.132541 2 O pz 94 -0.132325 4 C px 154 0.128639 6 N pz 65 0.117422 3 N px 71 0.117272 3 N pz 183 0.115886 7 N pz 42 0.113823 2 O pz Vector 19 Occ=2.000000D+00 E=-5.334555D-01 MO Center= -5.0D-01, 7.4D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.265113 5 O s 124 0.251042 5 O py 36 0.223730 2 O px 122 0.205990 5 O s 120 0.177767 5 O py 40 0.173914 2 O px 95 -0.173909 4 C py 128 0.159701 5 O py 32 0.152557 2 O px 93 -0.146354 4 C s Vector 20 Occ=2.000000D+00 E=-5.119728D-01 MO Center= -4.1D-01, -4.7D-01, 1.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.300741 2 O pz 42 0.263614 2 O pz 34 0.200932 2 O pz 96 -0.182671 4 C pz 125 -0.150547 5 O pz 154 -0.133855 6 N pz 129 -0.128234 5 O pz 9 0.117502 1 C pz 92 -0.115160 4 C pz 158 -0.113947 6 N pz Vector 21 Occ=2.000000D+00 E=-5.111020D-01 MO Center= -4.4D-01, -2.5D-01, -4.5D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.269969 2 O px 40 0.211386 2 O px 39 -0.200718 2 O s 124 -0.187455 5 O py 32 0.183984 2 O px 126 -0.155031 5 O s 122 -0.134951 5 O s 120 -0.133341 5 O py 95 0.132365 4 C py 35 -0.129328 2 O s Vector 22 Occ=2.000000D+00 E=-4.294324D-01 MO Center= 2.0D-01, 4.0D-01, 1.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.224920 5 O pz 183 -0.216618 7 N pz 129 0.190712 5 O pz 154 -0.182638 6 N pz 187 -0.178077 7 N pz 38 0.159658 2 O pz 158 -0.153897 6 N pz 121 0.150620 5 O pz 42 0.146623 2 O pz 179 -0.139983 7 N pz Vector 23 Occ=2.000000D+00 E=-4.258940D-01 MO Center= 7.9D-01, -3.1D-01, 1.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.253226 7 N s 181 0.251906 7 N px 185 0.213388 7 N px 184 0.212286 7 N s 177 0.177064 7 N px 182 -0.172546 7 N py 186 -0.151947 7 N py 6 -0.140834 1 C s 123 0.138696 5 O px 151 -0.128807 6 N s Vector 24 Occ=2.000000D+00 E=-3.941023D-01 MO Center= -5.3D-01, 1.0D-01, -4.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.323875 3 N pz 71 0.297108 3 N pz 63 0.208010 3 N pz 154 -0.175367 6 N pz 38 -0.173339 2 O pz 42 -0.162662 2 O pz 158 -0.160840 6 N pz 125 -0.133137 5 O pz 34 -0.115928 2 O pz 129 -0.115249 5 O pz Vector 25 Occ=2.000000D+00 E=-3.569297D-01 MO Center= -1.1D-01, 1.6D+00, -1.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.364013 5 O px 127 0.331030 5 O px 119 0.247100 5 O px 184 -0.146677 7 N s 112 0.143536 4 C dxy 159 -0.144113 6 N s 66 0.127578 3 N py 182 0.108251 7 N py 153 -0.093916 6 N py 152 0.089713 6 N px Vector 26 Occ=2.000000D+00 E=-2.908196D-01 MO Center= 3.1D-01, 2.9D-01, 4.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.245421 6 N pz 154 0.236710 6 N pz 183 -0.228370 7 N pz 187 -0.224502 7 N pz 125 -0.214735 5 O pz 129 -0.199259 5 O pz 9 -0.164368 1 C pz 13 -0.155763 1 C pz 150 0.154580 6 N pz 179 -0.150412 7 N pz Vector 27 Occ=0.000000D+00 E=-1.163168D-02 MO Center= -6.8D-01, -2.3D+00, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.841693 4 C s 207 -1.720572 8 H s 188 1.534857 7 N s 16 -1.478492 1 C py 14 -1.422188 1 C s 72 1.219083 3 N s 217 -0.967228 9 H s 103 -0.608632 4 C py 73 -0.456317 3 N px 227 -0.438957 10 H s Vector 28 Occ=0.000000D+00 E= 6.587003D-03 MO Center= 2.5D-01, -3.9D-01, 7.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.594372 8 H s 227 -1.474169 10 H s 217 -1.335265 9 H s 16 1.076905 1 C py 188 0.985026 7 N s 160 0.691965 6 N px 161 0.522021 6 N py 226 -0.518651 10 H s 73 -0.491194 3 N px 130 0.458425 5 O s Vector 29 Occ=0.000000D+00 E= 1.169812D-02 MO Center= 2.2D-01, 4.6D-01, -1.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.183048 9 H s 227 -2.184829 10 H s 188 1.977982 7 N s 14 -1.600315 1 C s 160 1.571057 6 N px 73 1.547019 3 N px 101 1.503666 4 C s 159 -1.478924 6 N s 16 -0.940491 1 C py 216 0.773547 9 H s Vector 30 Occ=0.000000D+00 E= 4.188880D-02 MO Center= -2.9D-01, -3.9D-01, 6.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.599360 1 C pz 104 0.973549 4 C pz 75 -0.714224 3 N pz 160 0.457854 6 N px 191 -0.441294 7 N pz 16 0.357236 1 C py 73 0.350581 3 N px 226 -0.261671 10 H s 46 -0.237385 2 O pz 162 -0.228333 6 N pz Vector 31 Occ=0.000000D+00 E= 5.160358D-02 MO Center= -8.4D-02, -4.2D-02, 3.5D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.381916 1 C s 101 5.037639 4 C s 72 -3.444910 3 N s 188 -3.177869 7 N s 97 1.913632 4 C s 10 1.876018 1 C s 217 -1.652989 9 H s 227 -1.582883 10 H s 73 -1.465592 3 N px 159 -1.463753 6 N s Vector 32 Occ=0.000000D+00 E= 5.990932D-02 MO Center= -1.2D+00, 8.8D-01, -1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -3.704401 4 C py 101 3.651215 4 C s 16 -3.009142 1 C py 159 -2.649108 6 N s 72 -2.383208 3 N s 15 -2.290815 1 C px 130 2.161451 5 O s 43 -2.088159 2 O s 207 -1.937774 8 H s 10 1.469163 1 C s Vector 33 Occ=0.000000D+00 E= 6.223523D-02 MO Center= 3.8D-01, -3.7D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.951665 7 N s 15 -4.343764 1 C px 159 -2.832943 6 N s 72 -2.258350 3 N s 16 2.084355 1 C py 101 1.817275 4 C s 102 1.723034 4 C px 217 -1.643966 9 H s 130 -1.548515 5 O s 207 1.285923 8 H s Vector 34 Occ=0.000000D+00 E= 7.018061D-02 MO Center= 2.0D-01, -4.0D-01, 7.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.671775 1 C pz 191 -0.555816 7 N pz 101 -0.447525 4 C s 187 -0.373548 7 N pz 104 0.356140 4 C pz 162 0.340182 6 N pz 9 0.327161 1 C pz 100 -0.276062 4 C pz 75 -0.245707 3 N pz 183 -0.242710 7 N pz Vector 35 Occ=0.000000D+00 E= 8.418801D-02 MO Center= -3.7D-01, 3.5D-01, -3.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.089428 1 C pz 104 -1.767755 4 C pz 191 -0.773764 7 N pz 160 -0.580250 6 N px 100 0.454010 4 C pz 162 0.427093 6 N pz 46 -0.387447 2 O pz 75 -0.369957 3 N pz 226 0.317536 10 H s 133 0.295728 5 O pz Vector 36 Occ=0.000000D+00 E= 9.177509D-02 MO Center= -2.7D-01, 9.6D-01, -1.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.831510 4 C pz 17 -0.906814 1 C pz 162 -0.742353 6 N pz 133 -0.653914 5 O pz 100 0.603550 4 C pz 75 -0.543471 3 N pz 191 0.486826 7 N pz 13 0.327020 1 C pz 102 -0.326065 4 C px 101 0.292172 4 C s Vector 37 Occ=0.000000D+00 E= 9.635265D-02 MO Center= 2.4D-02, -8.0D-01, 7.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.110916 7 N s 72 6.671011 3 N s 14 5.155185 1 C s 159 4.575813 6 N s 16 -4.518889 1 C py 101 -3.711368 4 C s 207 -3.728739 8 H s 103 3.471292 4 C py 43 -3.062000 2 O s 102 2.908133 4 C px Vector 38 Occ=0.000000D+00 E= 1.088935D-01 MO Center= -1.4D-01, 9.5D-01, -9.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.498962 6 N s 14 8.338825 1 C s 101 -7.763649 4 C s 102 -6.489155 4 C px 72 -3.403104 3 N s 227 3.108475 10 H s 103 3.049205 4 C py 217 -3.019387 9 H s 188 -2.674211 7 N s 15 -2.378663 1 C px Vector 39 Occ=0.000000D+00 E= 1.177181D-01 MO Center= 7.4D-02, -9.8D-01, 1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.146958 4 C s 14 -17.312688 1 C s 188 11.915952 7 N s 16 -10.564446 1 C py 159 -8.488149 6 N s 103 -7.779788 4 C py 207 -3.196712 8 H s 74 -2.792089 3 N py 190 2.717488 7 N py 161 2.608548 6 N py Vector 40 Occ=0.000000D+00 E= 1.367193D-01 MO Center= 1.6D-01, 1.7D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.394188 6 N s 188 -1.752082 7 N s 73 -1.332662 3 N px 16 1.160376 1 C py 75 1.100637 3 N pz 160 -1.104966 6 N px 161 -1.100105 6 N py 101 -1.088403 4 C s 162 -0.996107 6 N pz 72 -0.907900 3 N s Vector 41 Occ=0.000000D+00 E= 1.380546D-01 MO Center= -2.5D+00, 1.9D-01, -3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.504937 6 N s 14 9.357583 1 C s 16 7.271065 1 C py 101 -7.299281 4 C s 73 -6.336011 3 N px 188 -5.885825 7 N s 72 -4.967817 3 N s 217 -4.975583 9 H s 103 3.359202 4 C py 160 -3.178448 6 N px Vector 42 Occ=0.000000D+00 E= 1.439203D-01 MO Center= 1.1D+00, 4.7D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.357017 7 N s 14 7.047270 1 C s 159 -6.661070 6 N s 161 5.205187 6 N py 101 -4.173896 4 C s 190 3.771084 7 N py 160 3.559680 6 N px 227 -2.473156 10 H s 72 2.444421 3 N s 74 1.852687 3 N py Vector 43 Occ=0.000000D+00 E= 1.528810D-01 MO Center= 1.7D+00, 5.1D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.098927 7 N s 159 -6.769473 6 N s 160 -4.429886 6 N px 190 4.192245 7 N py 227 3.435972 10 H s 73 -3.353316 3 N px 101 -3.021058 4 C s 161 2.536964 6 N py 97 -1.918586 4 C s 16 -1.885302 1 C py Vector 44 Occ=0.000000D+00 E= 1.727412D-01 MO Center= -3.9D-01, -1.2D+00, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.873694 4 C s 16 -12.243416 1 C py 14 -9.632741 1 C s 159 -6.649284 6 N s 10 5.281683 1 C s 103 -5.148057 4 C py 188 4.697213 7 N s 207 -4.050897 8 H s 190 3.688143 7 N py 160 -2.494284 6 N px Vector 45 Occ=0.000000D+00 E= 1.854011D-01 MO Center= 3.8D-01, -5.3D-01, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -3.602787 4 C s 97 3.337795 4 C s 15 2.631194 1 C px 188 2.545175 7 N s 189 -2.403538 7 N px 103 2.313130 4 C py 160 2.138594 6 N px 190 2.031997 7 N py 43 1.964447 2 O s 72 1.970432 3 N s Vector 46 Occ=0.000000D+00 E= 2.002784D-01 MO Center= 6.4D-02, -8.8D-02, -7.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 16.466137 4 C s 159 -7.084467 6 N s 72 -6.667101 3 N s 16 -6.343638 1 C py 14 -5.405288 1 C s 97 4.659745 4 C s 103 -4.543591 4 C py 188 2.251921 7 N s 73 -1.837278 3 N px 190 1.735225 7 N py Vector 47 Occ=0.000000D+00 E= 2.007767D-01 MO Center= -1.4D-01, 4.5D-01, 7.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.274334 4 C s 16 -3.388539 1 C py 72 -3.392429 3 N s 14 -3.015466 1 C s 159 -3.011454 6 N s 103 -2.073833 4 C py 97 2.010808 4 C s 75 -1.945264 3 N pz 104 1.907043 4 C pz 162 -1.838845 6 N pz Vector 48 Occ=0.000000D+00 E= 2.078535D-01 MO Center= 6.5D-01, -8.1D-01, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.842550 7 N pz 162 -2.134304 6 N pz 17 -1.138872 1 C pz 75 0.857446 3 N pz 101 0.712211 4 C s 46 -0.691683 2 O pz 159 0.592947 6 N s 187 -0.586441 7 N pz 16 -0.559814 1 C py 189 -0.479187 7 N px Vector 49 Occ=0.000000D+00 E= 2.176709D-01 MO Center= 1.4D-01, -1.1D+00, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.685075 1 C s 72 -8.885990 3 N s 16 5.880210 1 C py 188 -4.161920 7 N s 10 4.049126 1 C s 97 3.832823 4 C s 101 -3.226000 4 C s 206 2.992199 8 H s 159 -2.760140 6 N s 43 -1.895672 2 O s Vector 50 Occ=0.000000D+00 E= 2.293692D-01 MO Center= -5.1D-01, 1.0D-01, -2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.503934 1 C s 16 5.505506 1 C py 74 5.431864 3 N py 15 -3.845877 1 C px 102 3.574391 4 C px 101 -3.352586 4 C s 190 -3.020119 7 N py 160 2.784050 6 N px 159 -2.523451 6 N s 161 -2.258778 6 N py Vector 51 Occ=0.000000D+00 E= 2.426544D-01 MO Center= -1.9D-01, -4.3D-01, 8.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.444341 6 N s 101 -11.665044 4 C s 14 8.977018 1 C s 72 -8.280321 3 N s 16 7.406882 1 C py 190 -6.271292 7 N py 188 -4.817838 7 N s 74 4.287657 3 N py 15 -3.836406 1 C px 43 -3.629118 2 O s Vector 52 Occ=0.000000D+00 E= 2.481467D-01 MO Center= -1.2D-01, -9.3D-01, 7.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.522722 1 C s 16 8.063001 1 C py 101 -7.880800 4 C s 161 6.275379 6 N py 188 6.069400 7 N s 10 5.801229 1 C s 72 -5.631052 3 N s 159 -4.395204 6 N s 73 -3.009497 3 N px 97 2.761501 4 C s Vector 53 Occ=0.000000D+00 E= 2.506002D-01 MO Center= -6.2D-01, -1.2D+00, 1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.826018 1 C pz 46 -1.979215 2 O pz 191 -1.617673 7 N pz 75 -1.301562 3 N pz 159 1.250782 6 N s 101 -0.868314 4 C s 14 0.743977 1 C s 188 -0.743626 7 N s 16 0.701783 1 C py 133 -0.605920 5 O pz Vector 54 Occ=0.000000D+00 E= 2.700647D-01 MO Center= -3.2D-02, 2.4D-01, 2.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.677295 1 C s 159 6.136153 6 N s 188 -5.742981 7 N s 73 -4.684885 3 N px 216 -4.226599 9 H s 226 -3.878718 10 H s 10 3.695856 1 C s 74 3.481995 3 N py 101 -2.581889 4 C s 97 2.525988 4 C s Vector 55 Occ=0.000000D+00 E= 2.821280D-01 MO Center= -3.8D-02, 2.7D-01, -1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -11.168702 7 N s 14 10.475362 1 C s 101 -8.989225 4 C s 226 4.437482 10 H s 74 4.301861 3 N py 160 -4.069492 6 N px 43 -4.030788 2 O s 73 3.927069 3 N px 161 -3.631936 6 N py 216 3.637459 9 H s Vector 56 Occ=0.000000D+00 E= 2.934272D-01 MO Center= 1.9D-02, -4.8D-02, 4.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.098081 7 N s 72 -12.269795 3 N s 161 8.822772 6 N py 159 -8.235698 6 N s 216 6.152201 9 H s 73 5.362905 3 N px 101 -5.195262 4 C s 190 5.008932 7 N py 102 -4.778316 4 C px 14 4.340412 1 C s Vector 57 Occ=0.000000D+00 E= 3.041183D-01 MO Center= -6.0D-01, -4.3D-01, 7.8D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.533455 6 N s 188 -6.807574 7 N s 72 5.902421 3 N s 101 -4.210297 4 C s 160 -3.488694 6 N px 16 -2.847951 1 C py 45 -2.663132 2 O py 206 -2.318139 8 H s 130 -2.289579 5 O s 189 2.182736 7 N px Vector 58 Occ=0.000000D+00 E= 3.185842D-01 MO Center= 5.3D-02, 4.9D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -16.802538 7 N s 159 15.430643 6 N s 190 -8.437140 7 N py 101 7.719826 4 C s 14 -6.382885 1 C s 206 -4.528209 8 H s 103 -4.095273 4 C py 43 3.890415 2 O s 161 -3.864063 6 N py 97 3.587834 4 C s Vector 59 Occ=0.000000D+00 E= 3.207465D-01 MO Center= -3.2D-01, 1.7D+00, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.420625 7 N s 159 -3.914282 6 N s 104 2.933772 4 C pz 133 -2.404461 5 O pz 17 -2.212295 1 C pz 190 2.204377 7 N py 101 -1.565123 4 C s 162 -1.375511 6 N pz 14 1.313481 1 C s 46 1.145146 2 O pz Vector 60 Occ=0.000000D+00 E= 3.353063D-01 MO Center= 2.4D-02, 9.1D-01, -6.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.957201 1 C s 101 -13.012064 4 C s 188 -8.051055 7 N s 72 6.434805 3 N s 73 6.108662 3 N px 103 5.459015 4 C py 16 5.158200 1 C py 97 -3.914306 4 C s 216 3.242350 9 H s 161 3.114081 6 N py Vector 61 Occ=0.000000D+00 E= 3.395921D-01 MO Center= -6.1D-02, 1.3D+00, -8.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 32.633791 6 N s 188 -30.417733 7 N s 14 16.609418 1 C s 101 -16.531906 4 C s 190 -9.371599 7 N py 103 8.221018 4 C py 161 -7.335465 6 N py 97 -5.902450 4 C s 16 5.340645 1 C py 73 4.589779 3 N px Vector 62 Occ=0.000000D+00 E= 3.489212D-01 MO Center= 6.2D-02, 1.1D+00, -7.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 22.598216 6 N s 188 -15.658587 7 N s 14 11.002054 1 C s 101 -10.895430 4 C s 160 -8.955470 6 N px 73 -7.442907 3 N px 161 -6.173137 6 N py 103 6.013298 4 C py 72 -5.725675 3 N s 16 5.189469 1 C py Vector 63 Occ=0.000000D+00 E= 3.643778D-01 MO Center= 2.6D-02, 3.5D-01, -7.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 29.506264 6 N s 188 -23.227496 7 N s 101 -20.895050 4 C s 14 18.412991 1 C s 16 15.662120 1 C py 72 -11.585571 3 N s 190 -10.884389 7 N py 161 -9.184666 6 N py 103 8.149230 4 C py 130 6.967165 5 O s Vector 64 Occ=0.000000D+00 E= 3.761609D-01 MO Center= -3.5D-01, -1.2D+00, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.493628 7 N s 43 -13.033378 2 O s 101 9.483548 4 C s 159 -8.748009 6 N s 16 -6.330746 1 C py 97 5.725615 4 C s 160 5.293498 6 N px 74 -3.981432 3 N py 161 3.886635 6 N py 14 -3.769796 1 C s Vector 65 Occ=0.000000D+00 E= 3.872888D-01 MO Center= -5.5D-03, -3.1D-01, 8.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.403272 4 C s 16 -9.147279 1 C py 160 -7.688671 6 N px 188 6.783214 7 N s 14 -6.664495 1 C s 159 -6.310539 6 N s 190 5.740851 7 N py 10 5.432549 1 C s 226 5.357237 10 H s 72 -5.321481 3 N s Vector 66 Occ=0.000000D+00 E= 4.034217D-01 MO Center= -6.4D-01, 1.2D+00, -1.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.078537 5 O s 188 -9.981175 7 N s 74 -6.518880 3 N py 161 -5.015922 6 N py 159 4.617703 6 N s 132 -4.288650 5 O py 97 -4.231486 4 C s 101 -3.267111 4 C s 190 -3.207295 7 N py 45 -3.076388 2 O py Vector 67 Occ=0.000000D+00 E= 4.766018D-01 MO Center= -4.7D-01, -1.3D-02, -2.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.712994 6 N s 101 -7.672834 4 C s 216 -6.560531 9 H s 73 -5.450678 3 N px 16 4.929759 1 C py 188 -4.616614 7 N s 130 4.194298 5 O s 14 3.921695 1 C s 12 3.421530 1 C py 43 3.123731 2 O s Vector 68 Occ=0.000000D+00 E= 5.053263D-01 MO Center= -2.2D-02, 3.3D-01, -2.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.241383 6 N s 188 -12.840665 7 N s 97 -11.444448 4 C s 101 -9.876624 4 C s 14 7.824520 1 C s 10 7.546780 1 C s 190 -5.368661 7 N py 130 4.379229 5 O s 74 3.903156 3 N py 226 -3.901599 10 H s Vector 69 Occ=0.000000D+00 E= 5.215091D-01 MO Center= -2.5D-01, -6.7D-01, 6.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.560399 6 N s 10 5.947912 1 C s 97 -4.802529 4 C s 188 -4.375704 7 N s 206 -3.385399 8 H s 16 -3.094243 1 C py 101 2.499340 4 C s 130 2.483695 5 O s 43 -2.434027 2 O s 190 -2.372534 7 N py Vector 70 Occ=0.000000D+00 E= 5.380606D-01 MO Center= -1.5D-01, -2.8D-02, -1.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.823618 4 C s 159 -3.976580 6 N s 72 -3.469399 3 N s 101 2.665856 4 C s 188 2.553882 7 N s 10 2.360917 1 C s 73 -1.759539 3 N px 190 1.602256 7 N py 93 -1.402163 4 C s 13 -1.375808 1 C pz Vector 71 Occ=0.000000D+00 E= 5.598054D-01 MO Center= 3.9D-02, -7.1D-01, 2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 19.391985 1 C s 97 12.251865 4 C s 14 5.936635 1 C s 101 5.639754 4 C s 188 -5.208429 7 N s 6 -5.044426 1 C s 72 -4.885781 3 N s 43 -4.504974 2 O s 73 -4.380233 3 N px 184 -4.234727 7 N s Vector 72 Occ=0.000000D+00 E= 5.795817D-01 MO Center= -3.3D-01, -1.4D+00, 1.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -12.669751 3 N s 10 11.918835 1 C s 14 9.565169 1 C s 68 -6.099523 3 N s 16 5.813767 1 C py 206 5.627358 8 H s 74 4.719345 3 N py 12 4.539954 1 C py 97 3.960433 4 C s 216 3.705630 9 H s Vector 73 Occ=0.000000D+00 E= 6.011065D-01 MO Center= -2.9D-01, 9.1D-02, -1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.316406 7 N s 159 -2.236994 6 N s 14 -2.221666 1 C s 10 -2.163507 1 C s 100 -1.769459 4 C pz 72 1.554704 3 N s 101 1.470385 4 C s 190 1.404688 7 N py 13 1.391889 1 C pz 16 -1.380661 1 C py Vector 74 Occ=0.000000D+00 E= 6.078601D-01 MO Center= 5.7D-01, -2.8D-02, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.147906 7 N s 72 8.901175 3 N s 68 6.917034 3 N s 14 -6.689586 1 C s 16 -5.567998 1 C py 99 5.387309 4 C py 159 -5.171269 6 N s 190 5.068780 7 N py 130 -5.017425 5 O s 101 4.662113 4 C s Vector 75 Occ=0.000000D+00 E= 6.291565D-01 MO Center= -1.9D-01, -7.0D-01, 1.1D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.139146 4 C s 10 -2.849210 1 C s 188 2.447694 7 N s 159 -2.223497 6 N s 99 -2.154794 4 C py 43 1.824249 2 O s 68 -1.743284 3 N s 72 -1.630173 3 N s 155 -1.630551 6 N s 160 1.546649 6 N px Vector 76 Occ=0.000000D+00 E= 6.316973D-01 MO Center= -5.3D-03, -3.1D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.485930 4 C s 159 -9.802768 6 N s 188 9.022184 7 N s 10 -8.096736 1 C s 99 -5.591056 4 C py 43 5.477268 2 O s 160 5.232249 6 N px 155 -4.770555 6 N s 93 -4.362396 4 C s 72 -4.199222 3 N s Vector 77 Occ=0.000000D+00 E= 6.593767D-01 MO Center= -2.4D-01, 9.2D-01, -9.8D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.135289 6 N s 216 7.550877 9 H s 72 -6.380846 3 N s 73 5.988139 3 N px 226 -5.854884 10 H s 102 -5.567403 4 C px 101 -4.684813 4 C s 161 4.461882 6 N py 97 -4.172264 4 C s 98 -4.104420 4 C px Vector 78 Occ=0.000000D+00 E= 6.631233D-01 MO Center= 7.6D-02, -2.4D-01, 6.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.956976 4 C s 11 -6.266995 1 C px 72 -5.395932 3 N s 184 5.082894 7 N s 43 -3.174303 2 O s 188 3.107996 7 N s 93 -2.866512 4 C s 39 -2.757290 2 O s 98 2.581885 4 C px 189 -2.535684 7 N px Vector 79 Occ=0.000000D+00 E= 6.934051D-01 MO Center= -1.8D-01, -5.4D-01, 7.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 1.744626 6 N s 72 -1.553777 3 N s 100 1.347782 4 C pz 26 -0.906679 1 C dxz 98 -0.888778 4 C px 162 -0.825963 6 N pz 14 0.782886 1 C s 97 0.784164 4 C s 102 -0.767538 4 C px 75 -0.762547 3 N pz Vector 80 Occ=0.000000D+00 E= 7.225012D-01 MO Center= -5.7D-01, 4.6D-01, -5.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.556147 3 N s 155 -5.483946 6 N s 101 -4.971396 4 C s 73 4.542411 3 N px 12 -4.512099 1 C py 69 3.609438 3 N px 98 3.488262 4 C px 184 -3.326056 7 N s 159 -3.308271 6 N s 10 -3.253361 1 C s Vector 81 Occ=0.000000D+00 E= 7.265056D-01 MO Center= 1.8D-01, 5.0D-01, 4.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 -1.438135 1 C s 12 1.428551 1 C py 101 1.350204 4 C s 159 1.107611 6 N s 43 1.084678 2 O s 190 -1.002415 7 N py 160 0.952056 6 N px 162 0.898294 6 N pz 113 0.859259 4 C dxz 70 0.831433 3 N py Vector 82 Occ=0.000000D+00 E= 7.322787D-01 MO Center= -2.4D-02, -4.7D-01, 5.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.074925 1 C s 101 -9.612056 4 C s 99 -6.887908 4 C py 72 -5.573659 3 N s 184 4.879540 7 N s 130 4.675940 5 O s 16 3.995601 1 C py 126 2.875946 5 O s 161 2.854861 6 N py 12 -2.809679 1 C py Vector 83 Occ=0.000000D+00 E= 7.348165D-01 MO Center= -2.5D-01, 1.2D+00, -2.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.171426 4 C s 101 8.293461 4 C s 130 -6.668480 5 O s 10 5.110557 1 C s 98 -5.118060 4 C px 14 -4.587749 1 C s 99 4.544942 4 C py 160 -3.846261 6 N px 16 -3.748378 1 C py 132 3.394497 5 O py Vector 84 Occ=0.000000D+00 E= 7.737919D-01 MO Center= 3.3D-02, 5.7D-01, 8.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.466702 6 N s 155 -2.001891 6 N s 68 -1.742694 3 N s 160 -1.653036 6 N px 101 -1.592961 4 C s 188 1.384382 7 N s 11 -1.274363 1 C px 98 -1.115871 4 C px 113 -0.948807 4 C dxz 75 -0.893555 3 N pz Vector 85 Occ=0.000000D+00 E= 7.756820D-01 MO Center= 5.1D-01, 9.6D-02, -9.3D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.818403 6 N s 155 -6.584349 6 N s 101 -4.919903 4 C s 68 -4.226509 3 N s 160 -3.512970 6 N px 11 -3.428430 1 C px 72 -3.374299 3 N s 73 -3.355303 3 N px 188 3.107691 7 N s 98 -2.415520 4 C px Vector 86 Occ=0.000000D+00 E= 8.224548D-01 MO Center= 6.1D-01, 1.8D-01, 1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.461439 4 C s 188 10.040308 7 N s 159 -8.706430 6 N s 10 7.647629 1 C s 68 -6.246324 3 N s 43 -6.048409 2 O s 161 5.302874 6 N py 226 -4.671384 10 H s 160 4.641523 6 N px 156 3.604083 6 N px Vector 87 Occ=0.000000D+00 E= 8.314439D-01 MO Center= 2.3D-01, -1.4D-01, 1.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.583813 3 N s 97 -1.812652 4 C s 10 -1.667923 1 C s 159 1.507227 6 N s 72 -1.467135 3 N s 162 -1.223558 6 N pz 187 -1.163260 7 N pz 188 -1.104763 7 N s 160 -1.097698 6 N px 161 -1.077386 6 N py Vector 88 Occ=0.000000D+00 E= 8.371800D-01 MO Center= -2.7D-01, 1.2D-04, -8.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.342726 3 N s 72 -10.685533 3 N s 188 8.291285 7 N s 184 -7.430467 7 N s 73 -5.102187 3 N px 155 -4.606478 6 N s 160 -4.213826 6 N px 64 -3.522030 3 N s 226 3.492059 10 H s 130 3.237689 5 O s Vector 89 Occ=0.000000D+00 E= 8.459242D-01 MO Center= 7.2D-01, -4.6D-01, 1.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.395526 6 N s 188 -18.112098 7 N s 14 10.428326 1 C s 10 9.650328 1 C s 101 -9.052260 4 C s 160 -6.445884 6 N px 155 -6.016792 6 N s 73 -4.440083 3 N px 216 -3.392264 9 H s 161 -3.364192 6 N py Vector 90 Occ=0.000000D+00 E= 8.577436D-01 MO Center= 4.8D-01, -2.0D-01, 3.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -9.361787 7 N s 159 9.234632 6 N s 101 -5.764946 4 C s 14 4.836212 1 C s 68 4.102710 3 N s 97 -3.961353 4 C s 184 2.949606 7 N s 155 -2.926111 6 N s 161 -2.384456 6 N py 190 -2.119449 7 N py Vector 91 Occ=0.000000D+00 E= 8.625772D-01 MO Center= -3.1D-01, -4.7D-01, 1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.009133 7 N s 10 7.377329 1 C s 101 7.351254 4 C s 68 -7.263929 3 N s 184 -6.824660 7 N s 14 -6.252493 1 C s 159 -5.716599 6 N s 73 -5.328505 3 N px 12 4.464627 1 C py 16 -4.259319 1 C py Vector 92 Occ=0.000000D+00 E= 8.699812D-01 MO Center= -3.1D-01, -9.3D-01, 7.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.096887 1 C dxz 213 -0.731675 8 H pz 71 -0.620209 3 N pz 191 0.600428 7 N pz 97 -0.587224 4 C s 162 -0.589022 6 N pz 17 -0.536701 1 C pz 184 0.528776 7 N s 223 0.526771 9 H pz 187 -0.505204 7 N pz Vector 93 Occ=0.000000D+00 E= 9.227060D-01 MO Center= 1.8D-01, -4.4D-01, 1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 14.139425 6 N s 159 -10.479124 6 N s 101 9.024819 4 C s 16 -7.563978 1 C py 43 -7.452954 2 O s 14 -7.381309 1 C s 188 5.984685 7 N s 97 -5.887918 4 C s 184 -5.359154 7 N s 72 5.049394 3 N s Vector 94 Occ=0.000000D+00 E= 9.498348D-01 MO Center= -3.8D-01, -1.1D-01, -7.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.278607 7 N s 10 -9.318449 1 C s 11 -6.943896 1 C px 155 -6.438869 6 N s 68 6.136961 3 N s 12 -5.689285 1 C py 43 -5.542995 2 O s 188 -4.506081 7 N s 185 -4.347030 7 N px 97 -4.141778 4 C s Vector 95 Occ=0.000000D+00 E= 9.557008D-01 MO Center= 2.9D-01, -2.1D-01, 1.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.492118 7 N s 188 -3.251147 7 N s 159 2.952523 6 N s 155 -2.002727 6 N s 130 1.469912 5 O s 158 -1.420040 6 N pz 161 -1.405450 6 N py 71 1.372379 3 N pz 43 -1.361520 2 O s 187 1.332484 7 N pz Vector 96 Occ=0.000000D+00 E= 9.707622D-01 MO Center= 6.6D-01, -1.5D-01, 1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.949759 6 N s 188 -17.860282 7 N s 155 -10.718525 6 N s 10 7.895014 1 C s 99 -7.654966 4 C py 14 7.388038 1 C s 101 -6.920083 4 C s 190 -6.713193 7 N py 130 6.437995 5 O s 68 -6.048814 3 N s Vector 97 Occ=0.000000D+00 E= 1.007966D+00 MO Center= -3.5D-01, -7.6D-01, 7.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.363845 7 N s 10 7.145757 1 C s 69 -5.607888 3 N px 97 5.269571 4 C s 68 -4.417861 3 N s 99 -4.108848 4 C py 39 -3.439036 2 O s 155 -3.300642 6 N s 11 3.112029 1 C px 159 -3.059178 6 N s Vector 98 Occ=0.000000D+00 E= 1.030934D+00 MO Center= -3.9D-02, 2.0D-01, 1.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.328618 1 C dyz 71 -1.197195 3 N pz 158 -1.089440 6 N pz 156 0.786627 6 N px 115 0.776317 4 C dyz 100 0.654462 4 C pz 13 0.589254 1 C pz 187 0.581570 7 N pz 68 -0.568445 3 N s 10 0.515355 1 C s Vector 99 Occ=0.000000D+00 E= 1.064145D+00 MO Center= 1.5D-02, 1.0D-01, 2.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.723149 2 O s 101 -5.338359 4 C s 97 -4.593306 4 C s 126 -4.503658 5 O s 99 4.372545 4 C py 39 -4.333598 2 O s 16 3.522067 1 C py 155 3.179462 6 N s 93 3.088570 4 C s 14 3.037104 1 C s Vector 100 Occ=0.000000D+00 E= 1.071649D+00 MO Center= -9.3D-02, 5.2D-01, -5.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -6.019837 5 O s 99 5.909340 4 C py 43 -5.273378 2 O s 126 -3.332173 5 O s 188 3.147946 7 N s 128 3.065707 5 O py 160 -2.773733 6 N px 68 2.737005 3 N s 12 -2.516070 1 C py 226 2.422514 10 H s Vector 101 Occ=0.000000D+00 E= 1.091953D+00 MO Center= -4.5D-01, -2.4D-02, 5.2D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.864740 7 N s 188 3.907261 7 N s 159 -3.239364 6 N s 11 -3.045713 1 C px 97 2.671252 4 C s 101 2.583401 4 C s 156 2.584196 6 N px 68 -2.480406 3 N s 43 -2.054766 2 O s 185 -2.054428 7 N px Vector 102 Occ=0.000000D+00 E= 1.099625D+00 MO Center= -6.2D-01, -5.5D-01, -5.7D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.618079 7 N s 184 7.393865 7 N s 101 7.124347 4 C s 159 -7.054070 6 N s 14 -5.232503 1 C s 43 -5.237100 2 O s 11 -4.999908 1 C px 16 -4.799507 1 C py 68 -4.340880 3 N s 97 4.178353 4 C s Vector 103 Occ=0.000000D+00 E= 1.113101D+00 MO Center= -5.1D-01, -4.8D-01, -6.5D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.981807 7 N s 10 -6.939158 1 C s 101 -5.407872 4 C s 69 4.519270 3 N px 97 4.532527 4 C s 14 4.469663 1 C s 16 3.924858 1 C py 188 -3.181412 7 N s 103 2.791019 4 C py 185 -2.735423 7 N px Vector 104 Occ=0.000000D+00 E= 1.152050D+00 MO Center= -7.5D-01, -1.3D+00, 7.5D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.865588 2 O pz 71 1.371114 3 N pz 17 1.226490 1 C pz 46 -1.166074 2 O pz 115 0.966587 4 C dyz 100 -0.808007 4 C pz 26 0.780095 1 C dxz 38 -0.631534 2 O pz 133 0.578944 5 O pz 158 0.574120 6 N pz Vector 105 Occ=0.000000D+00 E= 1.181835D+00 MO Center= -4.8D-01, 7.3D-01, -9.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.274520 2 O s 184 -6.514384 7 N s 11 4.669841 1 C px 126 4.189700 5 O s 130 -3.685021 5 O s 12 3.327321 1 C py 14 2.253637 1 C s 155 2.186480 6 N s 72 2.138214 3 N s 226 -2.063725 10 H s Vector 106 Occ=0.000000D+00 E= 1.201249D+00 MO Center= -3.5D-01, -1.4D-01, -2.1D-03, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.308100 4 C s 68 -12.908001 3 N s 155 -8.801402 6 N s 184 8.231580 7 N s 11 -6.563598 1 C px 99 -5.671304 4 C py 72 -5.549985 3 N s 69 -4.953638 3 N px 156 4.319010 6 N px 12 3.286289 1 C py Vector 107 Occ=0.000000D+00 E= 1.217477D+00 MO Center= -1.3D-01, 1.1D+00, 1.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.568477 1 C s 157 -2.251102 6 N py 97 2.208927 4 C s 68 -2.147565 3 N s 184 -2.021930 7 N s 12 1.604910 1 C py 6 -1.458591 1 C s 74 1.417983 3 N py 129 1.379571 5 O pz 29 -1.278818 1 C dzz Vector 108 Occ=0.000000D+00 E= 1.224661D+00 MO Center= -1.2D-01, 9.1D-01, -2.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.808058 1 C s 68 -3.096541 3 N s 157 -2.160799 6 N py 188 -2.133930 7 N s 97 2.027987 4 C s 6 -1.931425 1 C s 29 -1.904544 1 C dzz 74 1.831104 3 N py 12 1.807590 1 C py 14 1.745689 1 C s Vector 109 Occ=0.000000D+00 E= 1.247632D+00 MO Center= 1.2D-01, 1.2D+00, -4.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.993346 7 N s 157 -2.529793 6 N py 14 -2.504489 1 C s 184 -2.512251 7 N s 101 2.429041 4 C s 68 2.274376 3 N s 126 -2.227487 5 O s 10 -1.882619 1 C s 97 1.881274 4 C s 99 1.823599 4 C py Vector 110 Occ=0.000000D+00 E= 1.258276D+00 MO Center= 1.2D-03, 8.3D-01, -7.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.337224 4 C s 101 2.704696 4 C s 10 2.592852 1 C s 72 -2.477196 3 N s 126 -2.167183 5 O s 157 -2.177382 6 N py 188 2.064199 7 N s 127 -1.730380 5 O px 39 1.592139 2 O s 155 -1.595013 6 N s Vector 111 Occ=0.000000D+00 E= 1.307126D+00 MO Center= -5.5D-01, -1.1D-01, -3.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.859751 2 O s 126 -9.564588 5 O s 159 -8.858319 6 N s 12 8.114263 1 C py 97 7.789707 4 C s 188 7.336896 7 N s 184 -6.855442 7 N s 11 5.981334 1 C px 10 -5.785577 1 C s 155 5.378784 6 N s Vector 112 Occ=0.000000D+00 E= 1.332160D+00 MO Center= -5.5D-02, -8.9D-02, 5.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.675214 1 C s 97 -12.694490 4 C s 12 8.848785 1 C py 159 8.762981 6 N s 188 -7.854823 7 N s 39 6.559507 2 O s 68 -6.341870 3 N s 70 5.050491 3 N py 72 -4.622702 3 N s 157 4.465606 6 N py Vector 113 Occ=0.000000D+00 E= 1.363866D+00 MO Center= 5.9D-02, 3.2D-02, 1.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.580646 7 N s 157 4.619651 6 N py 12 -3.601203 1 C py 98 -3.375098 4 C px 99 -3.360954 4 C py 10 3.342308 1 C s 70 -3.168392 3 N py 126 3.090790 5 O s 43 -2.633957 2 O s 186 2.284853 7 N py Vector 114 Occ=0.000000D+00 E= 1.374844D+00 MO Center= 3.0D-01, 6.0D-02, 9.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.045648 7 N s 157 5.260501 6 N py 98 -4.161645 4 C px 12 -3.935713 1 C py 159 3.422955 6 N s 10 2.998648 1 C s 126 2.874495 5 O s 70 -2.806433 3 N py 186 2.620871 7 N py 43 -2.565441 2 O s Vector 115 Occ=0.000000D+00 E= 1.417229D+00 MO Center= -2.2D-01, -1.5D+00, 1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.330348 1 C s 39 6.849076 2 O s 97 6.148450 4 C s 6 -4.860143 1 C s 11 4.211230 1 C px 184 -4.139816 7 N s 101 3.997847 4 C s 27 -3.872931 1 C dyy 24 -3.364537 1 C dxx 29 -3.092819 1 C dzz Vector 116 Occ=0.000000D+00 E= 1.433957D+00 MO Center= -3.3D-01, -1.3D-01, -9.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.768748 1 C s 99 4.239709 4 C py 126 -3.869364 5 O s 68 2.125526 3 N s 130 -2.124699 5 O s 216 -1.963178 9 H s 43 -1.805713 2 O s 97 1.739590 4 C s 70 1.595668 3 N py 86 -1.572203 3 N dyz Vector 117 Occ=0.000000D+00 E= 1.438212D+00 MO Center= 8.3D-02, 6.6D-01, -5.1D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 10.841200 4 C py 126 -8.996001 5 O s 10 8.648830 1 C s 97 7.333326 4 C s 155 6.782028 6 N s 130 -5.843705 5 O s 68 5.632123 3 N s 69 5.005508 3 N px 184 -4.361485 7 N s 101 3.295367 4 C s Vector 118 Occ=0.000000D+00 E= 1.448769D+00 MO Center= -6.6D-01, 3.2D-01, -2.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.031100 1 C s 216 -5.469811 9 H s 99 4.162944 4 C py 68 4.123426 3 N s 73 -3.950390 3 N px 226 3.735176 10 H s 72 3.693248 3 N s 126 -3.309739 5 O s 159 -2.800588 6 N s 98 2.754359 4 C px Vector 119 Occ=0.000000D+00 E= 1.508403D+00 MO Center= -2.6D-01, 3.2D-01, -2.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.179921 5 O s 184 8.381976 7 N s 155 -7.943217 6 N s 99 -7.764172 4 C py 159 -6.172895 6 N s 98 3.256736 4 C px 157 3.217282 6 N py 12 -3.188989 1 C py 11 -2.830787 1 C px 128 -2.700949 5 O py Vector 120 Occ=0.000000D+00 E= 1.527668D+00 MO Center= 5.1D-02, -1.0D-01, 6.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.274359 4 C s 156 -4.607848 6 N px 101 4.132839 4 C s 93 -3.945410 4 C s 10 3.818507 1 C s 98 -3.678062 4 C px 72 -3.601850 3 N s 114 -3.203612 4 C dyy 111 -3.172447 4 C dxx 130 -3.005298 5 O s Vector 121 Occ=0.000000D+00 E= 1.560148D+00 MO Center= -1.3D-01, 5.4D-01, 5.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.723744 6 N s 126 6.290039 5 O s 101 5.560842 4 C s 70 5.448648 3 N py 97 4.897920 4 C s 188 4.773609 7 N s 93 -4.559327 4 C s 11 -4.495446 1 C px 39 -4.134890 2 O s 111 -3.771136 4 C dxx Vector 122 Occ=0.000000D+00 E= 1.571844D+00 MO Center= -3.7D-01, 3.0D-01, -6.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -4.956571 6 N s 126 4.829125 5 O s 97 4.163558 4 C s 70 4.141378 3 N py 188 3.885675 7 N s 101 3.818467 4 C s 14 -3.225158 1 C s 99 -2.979445 4 C py 93 -2.933369 4 C s 98 2.710528 4 C px Vector 123 Occ=0.000000D+00 E= 1.580663D+00 MO Center= -1.0D-01, -3.8D-01, 9.7D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.266126 4 C s 68 -11.420236 3 N s 10 9.844976 1 C s 99 -9.715558 4 C py 72 -9.062360 3 N s 69 -7.453526 3 N px 155 -6.991255 6 N s 156 6.037526 6 N px 126 4.847908 5 O s 14 4.813672 1 C s Vector 124 Occ=0.000000D+00 E= 1.586950D+00 MO Center= 1.2D-01, -2.1D-01, 6.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.307231 4 C s 10 6.214792 1 C s 68 -5.150580 3 N s 72 -4.387429 3 N s 99 -3.161379 4 C py 69 -3.026639 3 N px 14 2.557338 1 C s 24 -1.865885 1 C dxx 73 -1.779642 3 N px 200 1.550396 7 N dxz Vector 125 Occ=0.000000D+00 E= 1.599807D+00 MO Center= 2.2D-01, 4.0D-01, -1.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.831014 4 C s 99 -8.436450 4 C py 126 7.526747 5 O s 156 7.299198 6 N px 155 -7.178362 6 N s 188 6.560566 7 N s 159 -6.459418 6 N s 10 -5.510155 1 C s 225 -5.236416 10 H s 160 5.157352 6 N px Vector 126 Occ=0.000000D+00 E= 1.646843D+00 MO Center= 8.0D-02, -1.1D-02, 5.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.989016 3 N s 155 -6.319658 6 N s 184 -5.705434 7 N s 69 4.953853 3 N px 11 4.037489 1 C px 156 4.030807 6 N px 126 -3.478666 5 O s 101 -3.344957 4 C s 215 2.966316 9 H s 64 -2.897288 3 N s Vector 127 Occ=0.000000D+00 E= 1.716857D+00 MO Center= 6.4D-01, 1.1D-01, 1.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 1.575225 7 N dyz 173 1.492989 6 N dyz 171 1.369160 6 N dxz 187 1.276043 7 N pz 155 1.198939 6 N s 158 -1.022305 6 N pz 99 0.988395 4 C py 200 -0.856107 7 N dxz 97 -0.774177 4 C s 157 -0.761156 6 N py Vector 128 Occ=0.000000D+00 E= 1.747305D+00 MO Center= -1.4D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.449155 3 N s 12 -6.504663 1 C py 69 5.712252 3 N px 10 -4.324782 1 C s 39 -4.211018 2 O s 184 3.954911 7 N s 72 3.691621 3 N s 156 -3.438615 6 N px 155 3.171901 6 N s 97 -3.076609 4 C s Vector 129 Occ=0.000000D+00 E= 1.827759D+00 MO Center= 1.4D-01, 2.7D-01, 2.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.296310 3 N s 97 -7.883186 4 C s 10 -5.007923 1 C s 159 4.542349 6 N s 70 -3.308312 3 N py 98 -3.029635 4 C px 155 2.939568 6 N s 184 2.781811 7 N s 188 -2.634969 7 N s 69 2.516379 3 N px Vector 130 Occ=0.000000D+00 E= 1.849709D+00 MO Center= -4.9D-01, -2.3D-01, -1.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.687867 4 C s 68 -1.252342 3 N s 55 1.197127 2 O dxz 113 -1.182901 4 C dxz 155 -1.158188 6 N s 142 1.063415 5 O dxz 57 -0.750286 2 O dyz 71 -0.717357 3 N pz 26 -0.707250 1 C dxz 159 -0.696628 6 N s Vector 131 Occ=0.000000D+00 E= 1.885670D+00 MO Center= -1.6D-02, 4.9D-02, 2.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.915340 7 N s 10 -9.869645 1 C s 68 6.993676 3 N s 14 -5.938534 1 C s 69 5.358221 3 N px 101 4.868897 4 C s 11 -4.807195 1 C px 97 -4.147009 4 C s 12 -4.114756 1 C py 72 4.033575 3 N s Vector 132 Occ=0.000000D+00 E= 1.940811D+00 MO Center= 4.0D-01, -5.5D-01, 1.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.348130 7 N s 155 -9.149465 6 N s 186 6.307512 7 N py 157 5.507224 6 N py 10 -5.283171 1 C s 99 -4.353692 4 C py 97 3.974331 4 C s 180 -3.771138 7 N s 188 -3.727781 7 N s 12 -3.653244 1 C py Vector 133 Occ=0.000000D+00 E= 1.960007D+00 MO Center= -1.1D-01, 1.5D-01, 1.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.281350 3 N s 155 5.363170 6 N s 87 -2.819099 3 N dzz 12 -2.612795 1 C py 72 -2.592124 3 N s 97 -2.531115 4 C s 215 -2.229448 9 H s 64 -2.215374 3 N s 24 -2.019694 1 C dxx 27 -1.984223 1 C dyy Vector 134 Occ=0.000000D+00 E= 2.012469D+00 MO Center= 2.3D-01, -6.5D-02, 7.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -11.094603 7 N s 155 10.091007 6 N s 11 5.654815 1 C px 185 4.804683 7 N px 68 3.960363 3 N s 98 -3.088374 4 C px 156 -3.028227 6 N px 188 -2.426437 7 N s 97 -2.374375 4 C s 10 2.339258 1 C s Vector 135 Occ=0.000000D+00 E= 2.021472D+00 MO Center= -1.7D-01, -9.5D-02, 2.6D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.120283 7 N s 155 -1.706927 6 N s 113 1.682821 4 C dxz 26 -1.505952 1 C dxz 86 1.436610 3 N dyz 173 -1.138079 6 N dyz 28 1.117479 1 C dyz 202 -1.103930 7 N dyz 55 1.091978 2 O dxz 142 -0.934180 5 O dxz Vector 136 Occ=0.000000D+00 E= 2.041123D+00 MO Center= 3.2D-01, 1.1D-01, 7.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.687623 6 N s 159 -13.362771 6 N s 188 7.807961 7 N s 68 -6.717833 3 N s 101 5.447219 4 C s 72 5.165861 3 N s 14 -4.207040 1 C s 225 -4.013631 10 H s 160 3.945120 6 N px 161 3.769124 6 N py Vector 137 Occ=0.000000D+00 E= 2.049514D+00 MO Center= -4.7D-01, -9.6D-01, 4.3D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.806191 6 N s 159 -4.692357 6 N s 188 2.858293 7 N s 28 2.172200 1 C dyz 68 -2.176501 3 N s 160 1.888693 6 N px 101 1.687142 4 C s 57 1.669526 2 O dyz 26 1.505555 1 C dxz 73 1.492142 3 N px Vector 138 Occ=0.000000D+00 E= 2.115522D+00 MO Center= 1.4D-01, -4.2D-01, 8.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.901549 3 N s 10 -4.805540 1 C s 99 3.756769 4 C py 157 -3.286325 6 N py 186 -3.014524 7 N py 159 -2.978301 6 N s 155 2.923255 6 N s 201 -2.692983 7 N dyy 184 2.608821 7 N s 185 -2.563130 7 N px Vector 139 Occ=0.000000D+00 E= 2.142553D+00 MO Center= 3.7D-03, 9.3D-02, 3.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.813563 9 H s 72 5.962085 3 N s 39 -5.334405 2 O s 159 5.147166 6 N s 188 -4.938122 7 N s 225 4.773200 10 H s 114 4.656741 4 C dyy 184 4.053771 7 N s 126 -3.960206 5 O s 82 -3.798199 3 N dxx Vector 140 Occ=0.000000D+00 E= 2.174562D+00 MO Center= -2.3D-01, -5.0D-01, 6.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.771282 2 O s 184 5.287928 7 N s 205 -4.537181 8 H s 114 4.271042 4 C dyy 68 3.470348 3 N s 225 3.356543 10 H s 40 3.257479 2 O px 27 -3.084033 1 C dyy 25 -2.890654 1 C dxy 155 -2.705397 6 N s Vector 141 Occ=0.000000D+00 E= 2.208913D+00 MO Center= 2.1D-01, -7.7D-01, 1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.945282 7 N s 188 -8.172169 7 N s 155 -6.414607 6 N s 159 4.270503 6 N s 25 3.942681 1 C dxy 68 -3.871855 3 N s 180 -3.695166 7 N s 14 3.520803 1 C s 203 -3.037894 7 N dzz 198 -2.938130 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.226915D+00 MO Center= -1.5D-01, 1.5D+00, -1.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 2.739563 4 C dyz 144 2.044012 5 O dyz 129 -1.341516 5 O pz 184 -1.223513 7 N s 155 0.986289 6 N s 171 -0.936801 6 N dxz 114 0.777678 4 C dyy 26 0.741890 1 C dxz 158 0.696328 6 N pz 68 0.685011 3 N s Vector 143 Occ=0.000000D+00 E= 2.244979D+00 MO Center= 3.6D-01, -1.7D-01, 9.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.742319 7 N s 184 -5.229895 7 N s 14 -3.147090 1 C s 215 3.159641 9 H s 130 -2.707753 5 O s 12 -2.586733 1 C py 43 -2.573922 2 O s 225 2.551570 10 H s 99 2.361580 4 C py 159 -2.365468 6 N s Vector 144 Occ=0.000000D+00 E= 2.389288D+00 MO Center= 1.5D-01, 4.9D-01, 1.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.456035 6 N s 155 -5.378871 6 N s 188 -5.291933 7 N s 39 -4.768084 2 O s 225 -4.374929 10 H s 72 -3.895022 3 N s 169 3.909971 6 N dxx 112 3.869340 4 C dxy 10 3.521662 1 C s 151 3.509370 6 N s Vector 145 Occ=0.000000D+00 E= 2.400678D+00 MO Center= -4.7D-01, -1.0D+00, 6.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 5.334969 8 H s 215 -4.532090 9 H s 155 -3.727627 6 N s 68 -3.370312 3 N s 39 -3.305105 2 O s 69 -3.274586 3 N px 159 3.226503 6 N s 82 3.201555 3 N dxx 70 2.668782 3 N py 41 2.597367 2 O py Vector 146 Occ=0.000000D+00 E= 2.547967D+00 MO Center= -2.4D-01, -9.7D-01, 9.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.666929 2 O s 225 -4.069628 10 H s 12 3.948254 1 C py 41 3.328850 2 O py 156 2.818171 6 N px 157 2.634892 6 N py 11 2.537434 1 C px 6 -2.448752 1 C s 27 -2.379887 1 C dyy 40 2.390805 2 O px Vector 147 Occ=0.000000D+00 E= 2.596602D+00 MO Center= -4.2D-01, -1.2D+00, 8.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.167645 2 O s 25 -4.166565 1 C dxy 12 3.106969 1 C py 14 2.226332 1 C s 184 2.181883 7 N s 205 -2.188667 8 H s 41 2.073653 2 O py 24 -1.984975 1 C dxx 68 -1.767705 3 N s 6 -1.708582 1 C s Vector 148 Occ=0.000000D+00 E= 2.668574D+00 MO Center= 4.3D-02, 1.2D+00, -8.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.079989 4 C dxy 159 -3.748822 6 N s 188 2.984419 7 N s 25 2.920707 1 C dxy 126 2.644939 5 O s 14 -2.286549 1 C s 101 2.247943 4 C s 155 2.233695 6 N s 39 -2.091216 2 O s 172 -1.870141 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.714553D+00 MO Center= -2.5D-01, 1.9D+00, -2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.032367 5 O s 99 -7.399905 4 C py 128 -6.215794 5 O py 39 -6.074709 2 O s 184 5.063765 7 N s 93 -4.631516 4 C s 12 -4.560494 1 C py 155 -4.435402 6 N s 114 -4.116481 4 C dyy 97 -3.428527 4 C s Vector 150 Occ=0.000000D+00 E= 2.808957D+00 MO Center= -6.4D-01, -1.8D+00, 1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.603068 4 C s 68 -4.484456 3 N s 14 -4.390452 1 C s 16 -4.224113 1 C py 39 3.527619 2 O s 43 -3.455165 2 O s 188 2.947944 7 N s 10 2.932115 1 C s 72 2.418265 3 N s 159 -2.424566 6 N s Vector 151 Occ=0.000000D+00 E= 2.884775D+00 MO Center= -2.4D-01, -5.3D-01, 4.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.667068 1 C pz 5 -1.178707 1 C pz 96 0.796660 4 C pz 160 -0.645239 6 N px 13 -0.577680 1 C pz 92 -0.568833 4 C pz 68 0.562342 3 N s 226 0.539856 10 H s 84 -0.515415 3 N dxz 97 -0.489974 4 C s Vector 152 Occ=0.000000D+00 E= 2.909669D+00 MO Center= -1.9D-01, 7.3D-01, -6.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.689170 4 C pz 92 -1.147357 4 C pz 9 -0.833684 1 C pz 100 -0.754370 4 C pz 144 0.603097 5 O dyz 5 0.566100 1 C pz 115 0.481486 4 C dyz 160 -0.421088 6 N px 13 0.407573 1 C pz 129 -0.405750 5 O pz Vector 153 Occ=0.000000D+00 E= 3.087529D+00 MO Center= 3.2D-02, 5.3D-01, -6.6D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.275649 7 N s 69 5.066450 3 N px 215 4.958835 9 H s 225 -4.742716 10 H s 156 4.070824 6 N px 159 -4.028365 6 N s 188 2.624711 7 N s 11 -2.546258 1 C px 72 2.385464 3 N s 14 -2.208748 1 C s Vector 154 Occ=0.000000D+00 E= 3.197609D+00 MO Center= -5.7D-01, 6.1D-01, -1.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.471385 5 O s 39 5.266972 2 O s 43 -3.224691 2 O s 99 -2.209393 4 C py 143 -2.195512 5 O dyy 140 -2.063874 5 O dxx 145 -2.051153 5 O dzz 130 -1.868278 5 O s 184 -1.808695 7 N s 155 -1.752163 6 N s Vector 155 Occ=0.000000D+00 E= 3.231858D+00 MO Center= -6.4D-01, -2.2D-01, -4.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.317969 5 O s 39 -7.163683 2 O s 12 -3.240286 1 C py 184 2.907709 7 N s 99 -2.566678 4 C py 159 2.278421 6 N s 188 -2.068502 7 N s 53 2.023369 2 O dxx 155 -2.015910 6 N s 69 1.914302 3 N px Vector 156 Occ=0.000000D+00 E= 3.248926D+00 MO Center= -1.9D-01, -3.0D-01, 4.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.080152 5 O s 39 -1.564454 2 O s 20 1.537059 1 C dxz 99 -1.189286 4 C py 26 -0.996477 1 C dxz 155 -0.939285 6 N s 184 0.780850 7 N s 69 -0.755779 3 N px 72 -0.726873 3 N s 14 0.722138 1 C s Vector 157 Occ=0.000000D+00 E= 3.274171D+00 MO Center= -2.7D-01, 6.1D-02, 1.8D-04, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.685748 2 O s 126 -2.409464 5 O s 184 -2.316795 7 N s 99 2.227692 4 C py 69 2.201828 3 N px 72 2.050106 3 N s 155 2.034793 6 N s 114 -1.639031 4 C dyy 215 1.516523 9 H s 68 1.465117 3 N s Vector 158 Occ=0.000000D+00 E= 3.290065D+00 MO Center= -1.1D-01, 5.5D-01, -3.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.989880 7 N s 99 -4.459294 4 C py 126 4.205254 5 O s 72 -3.921715 3 N s 155 -3.868632 6 N s 39 -3.716220 2 O s 68 -3.489714 3 N s 69 -3.412126 3 N px 156 3.050940 6 N px 114 2.878315 4 C dyy Vector 159 Occ=0.000000D+00 E= 3.327179D+00 MO Center= -1.9D-01, 4.7D-01, -4.6D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.670886 7 N s 99 -1.736864 4 C py 155 -1.698314 6 N s 126 1.534458 5 O s 39 -1.417517 2 O s 107 1.353483 4 C dxz 157 1.292045 6 N py 68 -1.276729 3 N s 72 -1.212544 3 N s 113 -1.177709 4 C dxz Vector 160 Occ=0.000000D+00 E= 3.400778D+00 MO Center= -2.9D-01, 4.3D-01, -4.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.347752 4 C s 68 -3.937672 3 N s 155 -3.350642 6 N s 99 -3.294556 4 C py 184 3.107721 7 N s 10 -2.407510 1 C s 11 -2.054402 1 C px 130 1.564329 5 O s 159 -1.489035 6 N s 95 1.478897 4 C py Vector 161 Occ=0.000000D+00 E= 3.440589D+00 MO Center= -1.6D-01, 4.8D-01, -3.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.478915 4 C dyz 115 -1.200610 4 C dyz 10 -1.091531 1 C s 28 -1.002912 1 C dyz 22 0.982305 1 C dyz 184 0.884135 7 N s 26 -0.810199 1 C dxz 97 -0.796178 4 C s 20 0.618261 1 C dxz 126 0.603778 5 O s Vector 162 Occ=0.000000D+00 E= 3.448448D+00 MO Center= -1.2D-01, -6.4D-02, 1.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.384691 7 N s 10 4.045909 1 C s 126 -3.570647 5 O s 155 2.982949 6 N s 159 -2.001207 6 N s 39 1.951473 2 O s 11 1.916376 1 C px 99 1.735576 4 C py 12 1.681940 1 C py 101 1.630693 4 C s Vector 163 Occ=0.000000D+00 E= 3.465158D+00 MO Center= -2.7D-01, 2.1D-01, -2.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.610381 6 N s 97 -3.256514 4 C s 156 -2.511119 6 N px 10 -2.070066 1 C s 112 1.715243 4 C dxy 225 1.703705 10 H s 98 -1.686382 4 C px 39 -1.574670 2 O s 25 1.493782 1 C dxy 99 1.422368 4 C py Vector 164 Occ=0.000000D+00 E= 3.531207D+00 MO Center= -2.2D-01, 5.0D-01, -4.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.740802 3 N s 97 -2.620111 4 C s 112 -2.450912 4 C dxy 69 2.334061 3 N px 94 2.192148 4 C px 98 2.077077 4 C px 99 1.968563 4 C py 70 1.751596 3 N py 27 -1.560792 1 C dyy 39 1.383097 2 O s Vector 165 Occ=0.000000D+00 E= 3.572811D+00 MO Center= -3.3D-04, 1.3D-01, 2.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.116654 3 N s 155 3.843465 6 N s 69 3.447926 3 N px 10 -3.138462 1 C s 68 3.016327 3 N s 215 2.879798 9 H s 126 -2.702060 5 O s 99 2.451769 4 C py 112 -2.229004 4 C dxy 184 -1.975021 7 N s Vector 166 Occ=0.000000D+00 E= 3.620927D+00 MO Center= -1.7D-01, -3.1D-01, 3.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.311544 1 C s 97 -3.431306 4 C s 70 2.959441 3 N py 99 2.278541 4 C py 215 2.077226 9 H s 69 1.709881 3 N px 184 1.635215 7 N s 7 -1.537650 1 C px 72 1.441145 3 N s 12 1.422369 1 C py Vector 167 Occ=0.000000D+00 E= 3.662703D+00 MO Center= 2.3D-01, 9.4D-02, 6.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.234615 2 O s 184 -3.781501 7 N s 159 3.210761 6 N s 188 -2.762337 7 N s 25 -2.692848 1 C dxy 126 -2.694562 5 O s 155 2.570412 6 N s 12 2.509266 1 C py 10 2.492263 1 C s 185 1.807273 7 N px Vector 168 Occ=0.000000D+00 E= 3.678334D+00 MO Center= -8.3D-02, -9.7D-02, 2.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.978125 7 N s 10 4.909524 1 C s 159 4.067123 6 N s 39 3.835134 2 O s 188 -3.685099 7 N s 126 -3.455409 5 O s 155 3.080720 6 N s 12 2.936132 1 C py 25 -2.461531 1 C dxy 185 2.158415 7 N px Vector 169 Occ=0.000000D+00 E= 3.703753D+00 MO Center= -2.3D-01, -1.7D-02, -8.2D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.371320 2 O s 10 -2.935657 1 C s 8 2.045777 1 C py 25 -1.888519 1 C dxy 97 -1.845369 4 C s 126 1.838644 5 O s 215 1.645760 9 H s 68 -1.596498 3 N s 95 -1.520055 4 C py 73 1.391910 3 N px Vector 170 Occ=0.000000D+00 E= 3.756329D+00 MO Center= -2.8D-01, -2.7D+00, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.209150 8 H pz 213 -0.709825 8 H pz 26 0.606599 1 C dxz 17 -0.316535 1 C pz 46 0.313932 2 O pz 191 0.309301 7 N pz 57 0.303971 2 O dyz 28 -0.287819 1 C dyz 20 -0.264257 1 C dxz 184 -0.262101 7 N s Vector 171 Occ=0.000000D+00 E= 3.786661D+00 MO Center= -4.5D-01, 3.9D-01, -5.6D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 0.907265 7 N s 115 0.831058 4 C dyz 220 0.817556 9 H pz 39 -0.718073 2 O s 159 -0.683050 6 N s 67 0.648329 3 N pz 154 0.616950 6 N pz 84 0.580223 3 N dxz 12 -0.543484 1 C py 230 0.534447 10 H pz Vector 172 Occ=0.000000D+00 E= 3.833842D+00 MO Center= -1.0D-01, -2.1D-02, 1.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.184748 3 N s 97 -5.476089 4 C s 99 5.268084 4 C py 155 4.722874 6 N s 69 4.610114 3 N px 126 -4.523395 5 O s 10 -4.171690 1 C s 72 3.739015 3 N s 156 -2.855524 6 N px 12 -2.530720 1 C py Vector 173 Occ=0.000000D+00 E= 3.929584D+00 MO Center= 3.3D-01, 3.7D-01, 3.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.604405 7 N s 97 2.910667 4 C s 39 -2.747468 2 O s 12 -2.147322 1 C py 10 -2.132502 1 C s 188 1.997100 7 N s 111 -1.877650 4 C dxx 226 -1.718434 10 H s 93 -1.687368 4 C s 112 -1.665222 4 C dxy Vector 174 Occ=0.000000D+00 E= 3.957514D+00 MO Center= 1.0D+00, -7.1D-02, 1.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.775402 4 C s 99 -1.298390 4 C py 155 -1.145679 6 N s 183 -1.084173 7 N pz 184 1.046237 7 N s 126 1.021149 5 O s 156 0.979859 6 N px 157 0.863393 6 N py 179 0.861164 7 N pz 225 -0.789310 10 H s Vector 175 Occ=0.000000D+00 E= 4.036497D+00 MO Center= -3.5D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.669465 3 N s 184 -3.140155 7 N s 155 2.952561 6 N s 99 2.300294 4 C py 11 2.049621 1 C px 12 -2.024943 1 C py 70 -1.954810 3 N py 69 1.839348 3 N px 188 -1.824422 7 N s 97 -1.628426 4 C s Vector 176 Occ=0.000000D+00 E= 4.051837D+00 MO Center= -9.0D-01, 1.1D-01, -8.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.392621 3 N pz 67 -1.217508 3 N pz 63 0.954562 3 N pz 68 0.894172 3 N s 220 0.658660 9 H pz 183 -0.549333 7 N pz 39 -0.503133 2 O s 12 -0.491184 1 C py 223 -0.488434 9 H pz 97 -0.465857 4 C s Vector 177 Occ=0.000000D+00 E= 4.064483D+00 MO Center= 3.3D-02, -1.5D-01, 4.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.775846 1 C dxy 39 -1.964493 2 O s 226 -1.739058 10 H s 216 1.588249 9 H s 156 1.318185 6 N px 73 1.308895 3 N px 10 1.265559 1 C s 160 1.255371 6 N px 14 1.116042 1 C s 184 1.042740 7 N s Vector 178 Occ=0.000000D+00 E= 4.100486D+00 MO Center= 8.1D-01, 1.6D-01, 1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.222310 3 N s 158 -1.215671 6 N pz 155 1.113157 6 N s 154 1.107255 6 N pz 156 -0.971897 6 N px 12 -0.963654 1 C py 98 -0.900610 4 C px 97 -0.880826 4 C s 183 -0.857164 7 N pz 150 -0.852272 6 N pz Vector 179 Occ=0.000000D+00 E= 4.124248D+00 MO Center= 3.3D-01, 1.5D-01, 4.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.246058 7 N s 157 2.874579 6 N py 39 -2.422028 2 O s 98 -2.156565 4 C px 12 -2.052739 1 C py 70 -1.728967 3 N py 25 1.620929 1 C dxy 186 1.516584 7 N py 82 -1.223635 3 N dxx 188 1.196934 7 N s Vector 180 Occ=0.000000D+00 E= 4.173644D+00 MO Center= -4.6D-01, -9.9D-01, 6.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 3.777814 4 C py 68 3.753055 3 N s 184 -3.575801 7 N s 159 3.286902 6 N s 155 3.270242 6 N s 126 -3.100374 5 O s 97 -2.858200 4 C s 188 -2.618162 7 N s 72 1.972909 3 N s 11 1.910672 1 C px Vector 181 Occ=0.000000D+00 E= 4.217816D+00 MO Center= 4.6D-01, 1.6D-01, 7.8D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.878695 6 N s 68 3.309326 3 N s 184 2.265245 7 N s 93 -2.075556 4 C s 69 2.001892 3 N px 114 -1.966833 4 C dyy 156 -1.972520 6 N px 111 -1.940821 4 C dxx 101 1.866556 4 C s 159 -1.819977 6 N s Vector 182 Occ=0.000000D+00 E= 4.318806D+00 MO Center= -4.2D-03, -4.1D-01, 7.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.231332 3 N s 97 -3.688229 4 C s 69 2.957947 3 N px 70 -2.567429 3 N py 11 2.447544 1 C px 155 2.439676 6 N s 39 2.289830 2 O s 10 -2.246302 1 C s 72 2.034462 3 N s 98 -1.947742 4 C px Vector 183 Occ=0.000000D+00 E= 4.328625D+00 MO Center= -4.2D-01, 1.8D-01, -3.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.730802 4 C s 68 -4.052193 3 N s 114 3.171529 4 C dyy 156 3.109978 6 N px 69 -3.074490 3 N px 99 -2.751684 4 C py 155 -2.711587 6 N s 184 -2.214808 7 N s 11 1.950762 1 C px 39 1.698909 2 O s Vector 184 Occ=0.000000D+00 E= 4.867463D+00 MO Center= 5.6D-02, -1.0D-03, 4.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.344314 3 N dyz 167 0.931599 6 N dyz 86 -0.908913 3 N dyz 196 0.826159 7 N dyz 173 -0.784945 6 N dyz 202 -0.712804 7 N dyz 194 0.681296 7 N dxz 200 -0.457582 7 N dxz 13 -0.214946 1 C pz 129 -0.206451 5 O pz Vector 185 Occ=0.000000D+00 E= 4.901996D+00 MO Center= 1.0D+00, 1.0D-01, 1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.187696 6 N dxz 194 1.045038 7 N dxz 167 -0.965681 6 N dyz 171 -0.873340 6 N dxz 200 -0.715499 7 N dxz 173 0.646326 6 N dyz 196 0.546141 7 N dyz 184 -0.478936 7 N s 26 -0.469320 1 C dxz 155 -0.393789 6 N s Vector 186 Occ=0.000000D+00 E= 4.913895D+00 MO Center= 6.3D-01, -5.8D-01, 1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.766300 7 N s 6 -3.253713 1 C s 24 -2.640242 1 C dxx 27 -2.128735 1 C dyy 185 -2.050226 7 N px 181 -1.956800 7 N px 68 -1.770316 3 N s 7 -1.740793 1 C px 198 1.716551 7 N dxx 10 1.528889 1 C s Vector 187 Occ=0.000000D+00 E= 4.950419D+00 MO Center= 6.7D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.619498 7 N dyz 202 -1.228970 7 N dyz 194 -0.791380 7 N dxz 80 -0.631279 3 N dyz 200 0.574705 7 N dxz 86 0.569467 3 N dyz 28 0.549556 1 C dyz 187 -0.462656 7 N pz 158 0.443313 6 N pz 78 -0.379935 3 N dxz Vector 188 Occ=0.000000D+00 E= 4.980854D+00 MO Center= 2.9D-02, 8.0D-02, 2.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.359973 1 C s 97 -3.248901 4 C s 155 2.658970 6 N s 184 -2.606511 7 N s 93 1.636054 4 C s 66 -1.397619 3 N py 95 -1.314605 4 C py 39 -1.237488 2 O s 186 -1.224626 7 N py 83 -1.204187 3 N dxy Vector 189 Occ=0.000000D+00 E= 4.994826D+00 MO Center= 3.3D-01, 3.2D-01, 5.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 1.298418 6 N dyz 10 1.246995 1 C s 173 -1.060201 6 N dyz 80 -1.014246 3 N dyz 86 0.857077 3 N dyz 97 -0.749810 4 C s 165 0.657653 6 N dxz 26 -0.619726 1 C dxz 171 -0.588816 6 N dxz 115 0.570533 4 C dyz Vector 190 Occ=0.000000D+00 E= 5.023015D+00 MO Center= -8.2D-01, -2.9D-02, -7.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.637890 3 N dxz 84 -1.478423 3 N dxz 28 0.633128 1 C dyz 115 -0.571617 4 C dyz 80 -0.566443 3 N dyz 86 0.509813 3 N dyz 38 -0.506302 2 O pz 42 0.464912 2 O pz 34 0.419933 2 O pz 68 -0.389863 3 N s Vector 191 Occ=0.000000D+00 E= 5.072126D+00 MO Center= 6.5D-01, 1.3D-02, 1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.364038 6 N dxz 171 -1.289673 6 N dxz 194 -1.072412 7 N dxz 200 1.067869 7 N dxz 26 0.733740 1 C dxz 10 0.569209 1 C s 80 0.560331 3 N dyz 86 -0.523022 3 N dyz 68 -0.511016 3 N s 78 0.511572 3 N dxz Vector 192 Occ=0.000000D+00 E= 5.091776D+00 MO Center= 1.7D-01, 3.6D-01, 2.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.257096 3 N s 184 3.875666 7 N s 97 -2.676151 4 C s 10 -2.419671 1 C s 188 -2.426797 7 N s 157 2.273875 6 N py 159 2.209388 6 N s 186 1.876328 7 N py 126 1.536327 5 O s 155 -1.383927 6 N s Vector 193 Occ=0.000000D+00 E= 5.109919D+00 MO Center= -8.5D-01, -1.7D+00, 8.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.396748 2 O pz 34 -1.132620 2 O pz 42 -0.888668 2 O pz 84 -0.774700 3 N dxz 78 0.766903 3 N dxz 46 0.431432 2 O pz 17 -0.405741 1 C pz 155 -0.402383 6 N s 10 0.396236 1 C s 13 0.309433 1 C pz Vector 194 Occ=0.000000D+00 E= 5.119697D+00 MO Center= -6.3D-02, 4.6D-01, -2.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.784507 1 C s 184 -2.678662 7 N s 155 -2.096453 6 N s 215 1.627354 9 H s 25 1.207016 1 C dxy 65 1.210066 3 N px 82 -1.053042 3 N dxx 97 0.936340 4 C s 185 0.934993 7 N px 98 0.864706 4 C px Vector 195 Occ=0.000000D+00 E= 5.154653D+00 MO Center= 6.6D-01, 1.4D-01, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.559253 3 N s 170 2.173806 6 N dxy 155 -2.026096 6 N s 157 -1.996010 6 N py 126 -1.764883 5 O s 101 -1.740432 4 C s 14 1.680830 1 C s 98 1.569529 4 C px 39 1.520231 2 O s 93 1.369283 4 C s Vector 196 Occ=0.000000D+00 E= 5.206113D+00 MO Center= -2.8D-01, 2.2D+00, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.486938 5 O pz 121 -1.202412 5 O pz 129 -0.886628 5 O pz 133 0.509997 5 O pz 104 -0.477504 4 C pz 171 0.459669 6 N dxz 165 -0.372763 6 N dxz 84 -0.370379 3 N dxz 78 0.307121 3 N dxz 115 -0.300758 4 C dyz Vector 197 Occ=0.000000D+00 E= 5.228406D+00 MO Center= 1.8D-01, 3.3D-02, 5.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.668482 7 N s 68 2.269774 3 N s 126 1.988126 5 O s 12 -1.943105 1 C py 170 -1.909022 6 N dxy 185 -1.813563 7 N px 83 -1.553960 3 N dxy 199 -1.516047 7 N dxy 6 -1.429524 1 C s 11 -1.391756 1 C px Vector 198 Occ=0.000000D+00 E= 5.277123D+00 MO Center= 7.1D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.953631 6 N s 184 -5.864029 7 N s 186 -2.444324 7 N py 39 1.974638 2 O s 12 1.951709 1 C py 159 -1.888699 6 N s 11 1.694055 1 C px 199 1.599702 7 N dxy 193 -1.324902 7 N dxy 99 1.231717 4 C py Vector 199 Occ=0.000000D+00 E= 5.300602D+00 MO Center= -5.1D-01, -3.3D-02, -3.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.653695 6 N s 188 3.462444 7 N s 101 3.323821 4 C s 68 3.102870 3 N s 83 3.024927 3 N dxy 155 2.891611 6 N s 14 -2.868763 1 C s 99 2.144173 4 C py 93 -1.985827 4 C s 97 1.674704 4 C s Vector 200 Occ=0.000000D+00 E= 5.330818D+00 MO Center= 6.0D-01, 2.1D-01, 1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.317967 6 N s 184 -2.113780 7 N s 99 1.917312 4 C py 126 -1.438522 5 O s 156 -1.265977 6 N px 130 -1.044793 5 O s 170 -0.977368 6 N dxy 186 -0.970891 7 N py 98 -0.960600 4 C px 112 0.940201 4 C dxy Vector 201 Occ=0.000000D+00 E= 5.395929D+00 MO Center= -3.3D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.129158 1 C s 188 -2.096917 7 N s 159 1.605999 6 N s 216 -1.338673 9 H s 14 1.327004 1 C s 73 -1.266133 3 N px 6 -1.129853 1 C s 24 -1.129282 1 C dxx 85 1.121072 3 N dyy 160 -1.122532 6 N px Vector 202 Occ=0.000000D+00 E= 5.593397D+00 MO Center= 7.9D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.556342 7 N s 155 -3.776879 6 N s 159 2.944731 6 N s 25 2.657304 1 C dxy 188 -2.630022 7 N s 180 -1.904536 7 N s 97 -1.752307 4 C s 101 -1.708887 4 C s 225 1.678021 10 H s 203 -1.467712 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.759710D+00 MO Center= -3.7D-02, 1.9D-01, 8.7D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.628276 7 N s 159 -2.385606 6 N s 72 2.287302 3 N s 215 2.265573 9 H s 112 -2.201019 4 C dxy 65 1.726535 3 N px 152 1.606432 6 N px 225 -1.605514 10 H s 68 -1.417986 3 N s 156 1.348770 6 N px Vector 204 Occ=0.000000D+00 E= 5.791102D+00 MO Center= 2.3D-01, 1.2D-01, 5.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.186860 4 C s 114 -1.653445 4 C dyy 99 -1.457435 4 C py 126 1.431771 5 O s 156 1.370061 6 N px 12 1.357855 1 C py 82 1.224804 3 N dxx 226 -1.164607 10 H s 215 -1.145167 9 H s 160 1.133581 6 N px Vector 205 Occ=0.000000D+00 E= 5.800291D+00 MO Center= -2.5D-01, -7.2D-01, 6.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.435131 7 N s 112 2.345263 4 C dxy 68 -1.865735 3 N s 159 1.742584 6 N s 69 -1.705551 3 N px 10 1.643009 1 C s 72 -1.560859 3 N s 83 -1.497951 3 N dxy 25 1.474418 1 C dxy 12 1.466298 1 C py Vector 206 Occ=0.000000D+00 E= 5.962739D+00 MO Center= -2.1D-01, -6.1D-01, 6.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.452332 6 N s 27 -2.176980 1 C dyy 68 1.962923 3 N s 7 1.593258 1 C px 184 -1.436535 7 N s 112 1.426289 4 C dxy 11 1.417779 1 C px 114 -1.408000 4 C dyy 69 1.285778 3 N px 72 1.290433 3 N s Vector 207 Occ=0.000000D+00 E= 6.016544D+00 MO Center= -3.7D-02, 3.2D-01, 5.1D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.711563 3 N s 215 -3.625808 9 H s 225 3.131358 10 H s 155 -2.690763 6 N s 82 2.207255 3 N dxx 159 1.915956 6 N s 170 -1.913880 6 N dxy 72 -1.882270 3 N s 69 -1.675749 3 N px 156 -1.669888 6 N px Vector 208 Occ=0.000000D+00 E= 6.286689D+00 MO Center= -5.9D-01, -1.4D+00, 8.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.540591 1 C dxy 37 -2.001381 2 O py 8 -1.574645 1 C py 27 1.437292 1 C dyy 54 -1.362902 2 O dxy 7 -1.246551 1 C px 93 1.248142 4 C s 155 -1.239061 6 N s 101 -1.168260 4 C s 33 1.132383 2 O py Vector 209 Occ=0.000000D+00 E= 6.614088D+00 MO Center= -3.0D-01, 1.7D+00, -1.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.513847 4 C dyy 95 2.863490 4 C py 124 2.375382 5 O py 93 2.074905 4 C s 25 -1.782844 1 C dxy 143 -1.696541 5 O dyy 155 -1.697285 6 N s 126 -1.625992 5 O s 112 -1.517027 4 C dxy 128 1.476788 5 O py Vector 210 Occ=0.000000D+00 E= 6.841975D+00 MO Center= -4.3D-01, 1.7D+00, -2.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.697351 5 O dxz 142 -0.883216 5 O dxz 49 0.643496 2 O dxz 113 0.426627 4 C dxz 138 0.397088 5 O dyz 51 -0.394271 2 O dyz 55 -0.380692 2 O dxz 57 0.237164 2 O dyz 134 -0.235152 5 O dxx 144 -0.208041 5 O dyz Vector 211 Occ=0.000000D+00 E= 6.863440D+00 MO Center= -8.3D-01, -1.4D+00, 5.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.629128 2 O dxz 55 -0.986518 2 O dxz 136 -0.745397 5 O dxz 51 -0.608489 2 O dyz 142 0.399291 5 O dxz 57 0.382181 2 O dyz 26 0.349141 1 C dxz 28 -0.288497 1 C dyz 52 0.282193 2 O dzz 113 -0.248572 4 C dxz Vector 212 Occ=0.000000D+00 E= 6.910914D+00 MO Center= -3.3D-01, 2.3D+00, -2.5D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.417114 4 C dyy 126 -0.994221 5 O s 134 -0.930847 5 O dxx 95 0.880109 4 C py 139 0.870397 5 O dzz 112 -0.862313 4 C dxy 93 0.676699 4 C s 99 0.671010 4 C py 124 0.655623 5 O py 159 0.653940 6 N s Vector 213 Occ=0.000000D+00 E= 6.930072D+00 MO Center= -9.1D-01, -2.0D+00, 1.0D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.801665 2 O dyz 57 -1.217008 2 O dyz 49 0.773890 2 O dxz 28 -0.630590 1 C dyz 55 -0.510759 2 O dxz 26 -0.443509 1 C dxz 42 -0.342662 2 O pz 84 0.269104 3 N dxz 138 -0.190262 5 O dyz 136 0.187305 5 O dxz Vector 214 Occ=0.000000D+00 E= 7.086761D+00 MO Center= -3.4D-01, 2.3D+00, -2.5D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.903389 5 O dyz 144 -1.416320 5 O dyz 115 -0.989567 4 C dyz 129 0.530148 5 O pz 136 -0.323070 5 O dxz 135 -0.311231 5 O dxy 171 0.268570 6 N dxz 139 -0.253734 5 O dzz 142 0.242088 5 O dxz 84 -0.236084 3 N dxz Vector 215 Occ=0.000000D+00 E= 7.181813D+00 MO Center= -9.0D-01, -2.0D+00, 1.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.555724 2 O s 40 1.899651 2 O px 27 -1.664032 1 C dyy 205 -1.605874 8 H s 184 1.473756 7 N s 47 -1.072532 2 O dxx 25 1.034230 1 C dxy 6 -1.016935 1 C s 159 -0.996115 6 N s 58 -0.953059 2 O dzz Vector 216 Occ=0.000000D+00 E= 7.295156D+00 MO Center= -6.9D-01, -4.3D-01, -2.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.136301 2 O s 126 3.117959 5 O s 41 1.492766 2 O py 128 -1.452948 5 O py 159 -1.438474 6 N s 24 -1.371473 1 C dxx 111 -1.281178 4 C dxx 114 -1.275731 4 C dyy 6 -1.157897 1 C s 25 -1.121947 1 C dxy Vector 217 Occ=0.000000D+00 E= 7.309240D+00 MO Center= -3.3D-01, 2.4D+00, -2.5D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.666608 4 C dxy 135 -1.818275 5 O dxy 141 1.733004 5 O dxy 127 -1.009252 5 O px 184 -0.982992 7 N s 159 0.731857 6 N s 39 -0.672366 2 O s 151 0.672980 6 N s 64 -0.591326 3 N s 111 -0.590312 4 C dxx Vector 218 Occ=0.000000D+00 E= 7.362112D+00 MO Center= -6.0D-01, 2.4D-01, -7.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.956983 5 O s 39 5.467185 2 O s 99 2.747388 4 C py 114 2.667484 4 C dyy 12 2.568166 1 C py 128 2.539552 5 O py 184 -1.738931 7 N s 93 1.501418 4 C s 24 -1.480949 1 C dxx 6 -1.351897 1 C s Vector 219 Occ=0.000000D+00 E= 7.445378D+00 MO Center= -8.9D-01, -1.8D+00, 7.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.172573 7 N s 126 2.877749 5 O s 159 -2.714345 6 N s 101 2.580075 4 C s 41 -2.468213 2 O py 54 -2.278623 2 O dxy 11 -2.246899 1 C px 14 -2.218233 1 C s 184 2.088151 7 N s 48 1.977382 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.783154D+00 MO Center= -2.8D-01, -7.7D-01, 6.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.244199 1 C s 6 5.559959 1 C s 97 3.566184 4 C s 18 -3.077311 1 C dxx 23 -3.078300 1 C dzz 21 -3.042895 1 C dyy 24 -2.963024 1 C dxx 27 -2.928010 1 C dyy 29 -2.895859 1 C dzz 93 1.781606 4 C s Vector 221 Occ=0.000000D+00 E= 8.874408D+00 MO Center= -1.3D-01, 1.1D+00, -9.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.036153 4 C s 93 5.448833 4 C s 159 -3.569250 6 N s 114 -3.203724 4 C dyy 188 3.094282 7 N s 108 -3.054876 4 C dyy 110 -3.016126 4 C dzz 105 -2.985433 4 C dxx 116 -2.843840 4 C dzz 111 -2.789074 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273182D+01 MO Center= 1.0D+00, -2.2D-01, 1.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.219397 7 N s 155 -5.929699 6 N s 188 -5.047787 7 N s 180 4.951260 7 N s 159 4.472811 6 N s 151 -3.805594 6 N s 14 2.716725 1 C s 197 -2.520008 7 N dzz 192 -2.506280 7 N dxx 195 -2.448019 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281773D+01 MO Center= -9.8D-01, 1.7D-01, -1.1D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.730901 3 N s 64 6.418144 3 N s 81 -3.280557 3 N dzz 79 -3.234495 3 N dyy 76 -3.206440 3 N dxx 82 -3.057441 3 N dxx 85 -2.968951 3 N dyy 87 -2.825678 3 N dzz 72 -1.993756 3 N s 60 -1.886461 3 N s Vector 224 Occ=0.000000D+00 E= 1.288446D+01 MO Center= 1.0D+00, 4.3D-02, 1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.363446 6 N s 151 5.240475 6 N s 180 4.580668 7 N s 184 3.921317 7 N s 166 -2.563459 6 N dyy 168 -2.520086 6 N dzz 163 -2.478611 6 N dxx 172 -2.195118 6 N dyy 169 -2.127041 6 N dxx 195 -2.121470 7 N dyy Vector 225 Occ=0.000000D+00 E= 1.767289D+01 MO Center= -8.6D-01, -1.6D+00, 6.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.182218 2 O s 39 6.166350 2 O s 47 -3.117955 2 O dxx 50 -3.110040 2 O dyy 52 -3.125098 2 O dzz 122 2.790888 5 O s 56 -2.643802 2 O dyy 53 -2.612320 2 O dxx 58 -2.622970 2 O dzz 43 -2.598707 2 O s Vector 226 Occ=0.000000D+00 E= 1.777619D+01 MO Center= -4.1D-01, 1.9D+00, -2.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.983673 5 O s 122 6.945583 5 O s 39 -3.211943 2 O s 137 -3.131297 5 O dyy 134 -3.110181 5 O dxx 139 -3.117011 5 O dzz 99 -3.038215 4 C py 140 -2.779364 5 O dxx 145 -2.765206 5 O dzz 155 -2.704672 6 N s Vector 227 Occ=0.000000D+00 E= 3.579595D+01 MO Center= -1.0D-01, 1.2D+00, -9.2D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.423686 4 C s 93 5.107303 4 C s 89 -4.520666 4 C s 159 -3.994601 6 N s 111 -3.371335 4 C dxx 116 -3.359243 4 C dzz 114 -3.266400 4 C dyy 188 3.236086 7 N s 110 -2.848750 4 C dzz 105 -2.755757 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.588082D+01 MO Center= -2.8D-01, -8.9D-01, 7.8D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.864353 1 C s 6 5.271543 1 C s 2 -4.532458 1 C s 97 3.492527 4 C s 29 -3.336925 1 C dzz 27 -3.235913 1 C dyy 24 -3.166843 1 C dxx 23 -2.860066 1 C dzz 18 -2.740419 1 C dxx 21 -2.727150 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.024853D+01 MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.952005 7 N s 180 4.257069 7 N s 188 -3.737339 7 N s 176 -3.546671 7 N s 68 3.304689 3 N s 155 3.112248 6 N s 151 2.571032 6 N s 201 -2.208509 7 N dyy 203 -2.147978 7 N dzz 175 2.111140 7 N s Vector 230 Occ=0.000000D+00 E= 5.118104D+01 MO Center= 7.5D-01, 5.1D-02, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.264644 6 N s 184 -6.920701 7 N s 188 5.268483 7 N s 159 -4.893941 6 N s 68 3.955474 3 N s 147 -3.228319 6 N s 151 3.146981 6 N s 180 -2.749973 7 N s 176 2.660461 7 N s 101 2.635921 4 C s Vector 231 Occ=0.000000D+00 E= 5.136670D+01 MO Center= -4.2D-01, 2.9D-01, -4.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.087766 3 N s 155 -4.447558 6 N s 64 4.111132 3 N s 159 3.999266 6 N s 60 -3.841965 3 N s 82 -2.915630 3 N dxx 72 -2.880751 3 N s 85 -2.728257 3 N dyy 151 -2.556298 6 N s 87 -2.543530 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.707379D+01 MO Center= -5.8D-01, 6.2D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.744423 5 O s 122 3.980702 5 O s 39 3.621124 2 O s 118 -3.375795 5 O s 35 3.352657 2 O s 31 -2.732168 2 O s 117 2.112567 5 O s 140 -1.989686 5 O dxx 145 -1.986074 5 O dzz 43 -1.972332 2 O s Vector 233 Occ=0.000000D+00 E= 6.741801D+01 MO Center= -7.0D-01, -3.5D-01, -3.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.864579 2 O s 126 -5.867781 5 O s 35 3.979900 2 O s 31 -3.403376 2 O s 184 -3.079291 7 N s 122 -3.046948 5 O s 118 2.745171 5 O s 99 2.718621 4 C py 155 2.561547 6 N s 30 2.118697 2 O s center of mass -------------- x = -0.19914523 y = 0.11175349 z = 0.01972572 moments of inertia (a.u.) ------------------ 795.764101429115 -71.403496544396 -25.010951545810 -71.403496544396 249.786010089009 66.307634348397 -25.010951545810 66.307634348397 1026.048341717687 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.050496 5.141891 5.141891 -10.334279 1 0 1 0 -1.303221 -2.754186 -2.754186 4.205151 1 0 0 1 0.113761 -0.528259 -0.528259 1.170279 2 2 0 0 -25.470824 -80.843671 -80.843671 136.216518 2 1 1 0 2.276087 -18.195619 -18.195619 38.667326 2 1 0 1 0.162204 -6.676406 -6.676406 13.515017 2 0 2 0 -33.128176 -221.563810 -221.563810 409.999443 2 0 1 1 0.489587 17.342658 17.342658 -34.195730 2 0 0 2 -30.195987 -17.672600 -17.672600 5.149213 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.559156 -1.841373 0.159440 0.000593 -0.001150 0.000107 2 O -1.752543 -4.056708 0.205900 0.000391 0.000534 -0.000142 3 N -1.898125 0.326755 -0.211655 0.001477 0.000598 -0.000068 4 C -0.190926 2.352396 -0.190734 -0.001035 -0.000150 0.000069 5 O -0.631942 4.569594 -0.486772 0.000081 0.000341 -0.000434 6 N 2.046559 1.136387 0.246210 0.000135 0.000524 0.000312 7 N 1.819926 -1.471627 0.429958 -0.000841 -0.000878 -0.000192 8 H -0.512929 -5.359370 0.495872 -0.000176 -0.000043 0.000001 9 H -3.777951 0.497282 -0.428759 -0.000987 0.000105 0.000274 10 H 3.754455 1.957407 0.286325 0.000362 0.000120 0.000074 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 14.36 | ---------------------------------------- | WALL | 0.01 | 14.38 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 23 -392.70913585 -3.0D-05 0.00096 0.00030 0.00641 0.01654 2398.8 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33181 -0.00054 2 Stretch 1 3 1.36270 0.00072 3 Stretch 1 7 1.28209 -0.00066 4 Stretch 2 8 0.96387 -0.00008 5 Stretch 3 4 1.40189 -0.00038 6 Stretch 3 9 1.00543 0.00096 7 Stretch 4 5 1.20649 0.00037 8 Stretch 4 6 1.36728 0.00036 9 Stretch 6 7 1.38871 0.00078 10 Stretch 6 10 1.00301 0.00038 11 Bend 1 2 8 108.04462 0.00014 12 Bend 1 3 4 107.91243 0.00033 13 Bend 1 3 9 127.33502 -0.00018 14 Bend 1 7 6 103.21757 -0.00003 15 Bend 2 1 3 119.81616 -0.00012 16 Bend 2 1 7 126.71933 0.00008 17 Bend 3 1 7 113.46438 0.00004 18 Bend 3 4 5 128.16359 0.00014 19 Bend 3 4 6 101.50955 -0.00018 20 Bend 4 3 9 124.74055 -0.00015 21 Bend 4 6 7 113.87665 -0.00017 22 Bend 4 6 10 125.45194 0.00010 23 Bend 5 4 6 130.32685 0.00004 24 Bend 7 6 10 120.45159 0.00006 25 Torsion 1 3 4 5 178.99243 -0.00012 26 Torsion 1 3 4 6 -0.98556 -0.00011 27 Torsion 1 7 6 4 -1.32344 -0.00007 28 Torsion 1 7 6 10 -176.22314 0.00001 29 Torsion 2 1 3 4 -179.62711 0.00007 30 Torsion 2 1 3 9 1.59502 0.00006 31 Torsion 2 1 7 6 -179.52670 -0.00000 32 Torsion 3 1 2 8 -179.65723 0.00001 33 Torsion 3 1 7 6 0.60771 -0.00000 34 Torsion 3 4 6 7 1.43384 0.00010 35 Torsion 3 4 6 10 176.03556 0.00002 36 Torsion 4 3 1 7 0.24872 0.00007 37 Torsion 5 4 3 9 -2.19008 -0.00011 38 Torsion 5 4 6 7 -178.54346 0.00012 39 Torsion 5 4 6 10 -3.94175 0.00003 40 Torsion 6 4 3 9 177.83192 -0.00009 41 Torsion 7 1 2 8 0.48487 0.00001 42 Torsion 7 1 3 9 -178.52915 0.00006 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 2400.1 Time prior to 1st pass: 2400.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7091341641 -6.95D+02 7.42D-05 6.74D-05 2407.1 d= 0,ls=0.0,diis 2 -392.7091437535 -9.59D-06 9.33D-06 2.20D-06 2414.0 d= 0,ls=0.0,diis 3 -392.7091440966 -3.43D-07 2.11D-06 1.20D-06 2420.9 Total DFT energy = -392.709144096589 One electron energy = -1134.680193153835 Coulomb energy = 489.004948113903 Exchange-Corr. energy = -49.824553641360 Nuclear repulsion energy = 302.790654584703 Numeric. integr. density = 51.999986496987 Total iterative time = 20.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970469D+01 MO Center= -9.3D-01, -2.1D+00, 1.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553998 2 O s 31 0.464392 2 O s 39 0.025291 2 O s Vector 2 Occ=2.000000D+00 E=-1.960209D+01 MO Center= -3.3D-01, 2.4D+00, -2.6D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553997 5 O s 118 0.464456 5 O s 126 0.029968 5 O s Vector 3 Occ=2.000000D+00 E=-1.482366D+01 MO Center= 1.1D+00, 6.0D-01, 1.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560329 6 N s 147 0.458878 6 N s 155 0.039726 6 N s Vector 4 Occ=2.000000D+00 E=-1.481978D+01 MO Center= -1.0D+00, 1.7D-01, -1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560312 3 N s 60 0.458887 3 N s 68 0.038233 3 N s Vector 5 Occ=2.000000D+00 E=-1.479206D+01 MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560345 7 N s 176 0.458861 7 N s 184 0.041135 7 N s 188 -0.029072 7 N s Vector 6 Occ=2.000000D+00 E=-1.069532D+01 MO Center= -3.0D-01, -9.7D-01, 8.4D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566483 1 C s 2 0.453217 1 C s 10 0.069995 1 C s 6 0.028083 1 C s Vector 7 Occ=2.000000D+00 E=-1.069090D+01 MO Center= -1.0D-01, 1.2D+00, -1.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566502 4 C s 89 0.453284 4 C s 97 0.068559 4 C s 93 0.026724 4 C s Vector 8 Occ=2.000000D+00 E=-1.260844D+00 MO Center= -4.7D-01, -1.4D+00, 9.8D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.405727 2 O s 39 0.251053 2 O s 6 0.211895 1 C s 64 0.153283 3 N s 180 0.142219 7 N s 31 -0.138519 2 O s 151 0.127939 6 N s 10 0.099442 1 C s 93 0.090293 4 C s 30 -0.089167 2 O s Vector 9 Occ=2.000000D+00 E=-1.209567D+00 MO Center= -1.2D-01, 1.5D-01, 1.6D-05, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.272418 2 O s 151 -0.231406 6 N s 122 -0.223582 5 O s 93 -0.209693 4 C s 39 0.197205 2 O s 126 -0.172751 5 O s 64 -0.166220 3 N s 180 -0.131550 7 N s 97 -0.096601 4 C s 31 -0.093039 2 O s Vector 10 Occ=2.000000D+00 E=-1.147291D+00 MO Center= -2.9D-02, 1.2D+00, -9.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.397081 5 O s 126 0.263974 5 O s 180 -0.198548 7 N s 151 -0.163327 6 N s 118 -0.136744 5 O s 35 0.124877 2 O s 93 0.115692 4 C s 95 0.113594 4 C py 91 0.096348 4 C py 6 -0.089534 1 C s Vector 11 Occ=2.000000D+00 E=-1.047750D+00 MO Center= -3.3D-01, 1.2D-01, -2.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.419457 3 N s 151 -0.234765 6 N s 68 0.183879 3 N s 180 -0.173526 7 N s 60 -0.144077 3 N s 155 -0.124368 6 N s 184 -0.098670 7 N s 59 -0.092820 3 N s 147 0.082775 6 N s 7 -0.075204 1 C px Vector 12 Occ=2.000000D+00 E=-9.401825D-01 MO Center= 5.3D-01, 3.3D-03, 9.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.302285 6 N s 180 -0.297190 7 N s 6 -0.216784 1 C s 122 -0.139855 5 O s 155 0.139625 6 N s 93 0.135268 4 C s 184 -0.119164 7 N s 35 0.112554 2 O s 147 -0.101514 6 N s 176 0.100253 7 N s Vector 13 Occ=2.000000D+00 E=-7.759787D-01 MO Center= -2.0D-01, -3.9D-01, 4.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.212749 4 C s 37 -0.179257 2 O py 66 0.154003 3 N py 152 -0.139945 6 N px 6 -0.136822 1 C s 7 0.130168 1 C px 33 -0.120740 2 O py 41 -0.117615 2 O py 225 -0.116930 10 H s 151 -0.114746 6 N s Vector 14 Occ=2.000000D+00 E=-7.559877D-01 MO Center= -3.0D-01, -1.7D-01, 1.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.237499 1 C s 180 -0.168146 7 N s 65 0.156336 3 N px 93 0.151853 4 C s 215 -0.145428 9 H s 37 0.142486 2 O py 64 -0.139046 3 N s 152 -0.129256 6 N px 68 -0.115566 3 N s 153 0.113596 6 N py Vector 15 Occ=2.000000D+00 E=-6.630956D-01 MO Center= -2.9D-01, -4.3D-01, 3.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.198514 1 C py 66 -0.157234 3 N py 93 -0.150511 4 C s 182 0.147092 7 N py 153 -0.142771 6 N py 4 0.128683 1 C py 37 -0.128734 2 O py 65 0.127791 3 N px 126 0.124438 5 O s 215 -0.120396 9 H s Vector 16 Occ=2.000000D+00 E=-6.350108D-01 MO Center= -1.2D-01, -6.4D-01, 7.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.213917 2 O py 153 -0.163171 6 N py 66 0.146882 3 N py 33 0.143805 2 O py 41 0.142649 2 O py 205 -0.133244 8 H s 8 -0.124543 1 C py 94 -0.114224 4 C px 93 0.113427 4 C s 149 -0.106995 6 N py Vector 17 Occ=2.000000D+00 E=-5.988600D-01 MO Center= -2.5D-03, 3.2D-01, -4.3D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.206841 6 N px 65 0.191410 3 N px 94 -0.147638 4 C px 225 0.148218 10 H s 148 0.138583 6 N px 215 -0.134653 9 H s 61 0.126969 3 N px 9 -0.109423 1 C pz 156 0.109870 6 N px 96 -0.102921 4 C pz Vector 18 Occ=2.000000D+00 E=-5.941636D-01 MO Center= -8.2D-02, -1.1D-02, 2.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.156751 1 C pz 67 0.152420 3 N pz 38 0.135732 2 O pz 154 0.131863 6 N pz 94 -0.125621 4 C px 152 0.124357 6 N px 71 0.120699 3 N pz 183 0.119457 7 N pz 42 0.116604 2 O pz 65 0.108241 3 N px Vector 19 Occ=2.000000D+00 E=-5.334460D-01 MO Center= -5.0D-01, 7.3D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.265084 5 O s 124 0.250993 5 O py 36 0.223799 2 O px 122 0.205907 5 O s 120 0.177735 5 O py 40 0.173965 2 O px 95 -0.173969 4 C py 128 0.159640 5 O py 32 0.152608 2 O px 93 -0.146276 4 C s Vector 20 Occ=2.000000D+00 E=-5.119948D-01 MO Center= -4.1D-01, -4.7D-01, 1.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.300690 2 O pz 42 0.263480 2 O pz 34 0.200909 2 O pz 96 -0.182449 4 C pz 125 -0.149309 5 O pz 154 -0.133308 6 N pz 129 -0.127287 5 O pz 9 0.116923 1 C pz 92 -0.115030 4 C pz 158 -0.113466 6 N pz Vector 21 Occ=2.000000D+00 E=-5.111158D-01 MO Center= -4.4D-01, -2.5D-01, -2.4D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.269986 2 O px 40 0.211486 2 O px 39 -0.199962 2 O s 124 -0.186644 5 O py 32 0.183984 2 O px 126 -0.154590 5 O s 122 -0.134622 5 O s 95 0.132494 4 C py 120 -0.132778 5 O py 35 -0.128898 2 O s Vector 22 Occ=2.000000D+00 E=-4.294935D-01 MO Center= 2.1D-01, 4.0D-01, 1.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.224917 5 O pz 183 -0.216822 7 N pz 129 0.190757 5 O pz 154 -0.182994 6 N pz 187 -0.178218 7 N pz 38 0.159144 2 O pz 158 -0.154114 6 N pz 121 0.150617 5 O pz 42 0.146162 2 O pz 179 -0.140110 7 N pz Vector 23 Occ=2.000000D+00 E=-4.258962D-01 MO Center= 7.9D-01, -3.1D-01, 1.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.253320 7 N s 181 0.252142 7 N px 185 0.213625 7 N px 184 0.212344 7 N s 177 0.177203 7 N px 182 -0.172635 7 N py 186 -0.152043 7 N py 6 -0.140875 1 C s 123 0.138754 5 O px 151 -0.128983 6 N s Vector 24 Occ=2.000000D+00 E=-3.942125D-01 MO Center= -5.3D-01, 1.0D-01, -4.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.323706 3 N pz 71 0.296679 3 N pz 63 0.207902 3 N pz 154 -0.174991 6 N pz 38 -0.173734 2 O pz 42 -0.163001 2 O pz 158 -0.160386 6 N pz 125 -0.133553 5 O pz 34 -0.116193 2 O pz 129 -0.115521 5 O pz Vector 25 Occ=2.000000D+00 E=-3.569518D-01 MO Center= -1.1D-01, 1.6D+00, -1.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.364211 5 O px 127 0.331207 5 O px 119 0.247235 5 O px 184 -0.146720 7 N s 159 -0.144523 6 N s 112 0.143704 4 C dxy 66 0.127602 3 N py 182 0.108210 7 N py 153 -0.093892 6 N py 152 0.089641 6 N px Vector 26 Occ=2.000000D+00 E=-2.907340D-01 MO Center= 3.1D-01, 2.9D-01, 4.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.245389 6 N pz 154 0.236655 6 N pz 183 -0.228445 7 N pz 187 -0.224654 7 N pz 125 -0.214816 5 O pz 129 -0.199350 5 O pz 9 -0.164485 1 C pz 13 -0.155912 1 C pz 150 0.154530 6 N pz 179 -0.150453 7 N pz Vector 27 Occ=0.000000D+00 E=-1.161179D-02 MO Center= -6.8D-01, -2.3D+00, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.842908 4 C s 207 -1.720063 8 H s 188 1.534455 7 N s 16 -1.478504 1 C py 14 -1.423367 1 C s 72 1.222090 3 N s 217 -0.968490 9 H s 103 -0.608942 4 C py 73 -0.457388 3 N px 227 -0.440613 10 H s Vector 28 Occ=0.000000D+00 E= 6.619777D-03 MO Center= 2.7D-01, -3.9D-01, 6.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.596411 8 H s 227 -1.480490 10 H s 217 -1.330121 9 H s 16 1.078199 1 C py 188 0.992492 7 N s 160 0.697285 6 N px 161 0.524721 6 N py 226 -0.521365 10 H s 73 -0.486361 3 N px 130 0.459238 5 O s Vector 29 Occ=0.000000D+00 E= 1.169469D-02 MO Center= 2.0D-01, 4.5D-01, -2.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.189274 9 H s 227 -2.183138 10 H s 188 1.982058 7 N s 14 -1.601370 1 C s 160 1.573751 6 N px 73 1.551587 3 N px 101 1.507940 4 C s 159 -1.485940 6 N s 16 -0.945213 1 C py 216 0.777892 9 H s Vector 30 Occ=0.000000D+00 E= 4.190402D-02 MO Center= -3.0D-01, -3.9D-01, 7.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.598065 1 C pz 104 0.972777 4 C pz 75 -0.721224 3 N pz 191 -0.441854 7 N pz 160 0.427861 6 N px 16 0.362968 1 C py 73 0.290280 3 N px 226 -0.246202 10 H s 46 -0.236078 2 O pz 162 -0.230158 6 N pz Vector 31 Occ=0.000000D+00 E= 5.161227D-02 MO Center= -8.3D-02, -4.1D-02, -1.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.383614 1 C s 101 5.036344 4 C s 72 -3.444416 3 N s 188 -3.175318 7 N s 97 1.915689 4 C s 10 1.874678 1 C s 217 -1.656359 9 H s 227 -1.584870 10 H s 73 -1.468547 3 N px 159 -1.464639 6 N s Vector 32 Occ=0.000000D+00 E= 5.991103D-02 MO Center= -1.2D+00, 8.7D-01, -1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -3.705182 4 C py 101 3.675700 4 C s 16 -3.006163 1 C py 159 -2.667972 6 N s 72 -2.393165 3 N s 15 -2.300854 1 C px 130 2.154572 5 O s 43 -2.091445 2 O s 207 -1.936227 8 H s 10 1.468716 1 C s Vector 33 Occ=0.000000D+00 E= 6.226241D-02 MO Center= 3.9D-01, -3.6D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.951921 7 N s 15 -4.338866 1 C px 159 -2.829668 6 N s 72 -2.247478 3 N s 16 2.087581 1 C py 101 1.813938 4 C s 102 1.722642 4 C px 217 -1.644588 9 H s 130 -1.557119 5 O s 207 1.290906 8 H s Vector 34 Occ=0.000000D+00 E= 7.020759D-02 MO Center= 2.0D-01, -4.0D-01, 8.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.672791 1 C pz 191 -0.558460 7 N pz 187 -0.374211 7 N pz 101 -0.358914 4 C s 104 0.360299 4 C pz 162 0.341913 6 N pz 9 0.327826 1 C pz 100 -0.273220 4 C pz 75 -0.250270 3 N pz 183 -0.243032 7 N pz Vector 35 Occ=0.000000D+00 E= 8.417798D-02 MO Center= -3.7D-01, 3.5D-01, -3.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.079904 1 C pz 104 -1.759808 4 C pz 191 -0.770459 7 N pz 160 -0.533710 6 N px 100 0.459413 4 C pz 162 0.427377 6 N pz 46 -0.387570 2 O pz 75 -0.368696 3 N pz 226 0.296933 10 H s 133 0.293559 5 O pz Vector 36 Occ=0.000000D+00 E= 9.175141D-02 MO Center= -2.7D-01, 9.6D-01, -9.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.839421 4 C pz 17 -0.913690 1 C pz 162 -0.743570 6 N pz 133 -0.655623 5 O pz 100 0.603130 4 C pz 75 -0.538596 3 N pz 191 0.491887 7 N pz 13 0.324873 1 C pz 101 0.313592 4 C s 102 -0.297063 4 C px Vector 37 Occ=0.000000D+00 E= 9.637437D-02 MO Center= 2.5D-02, -8.0D-01, 7.8D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.144681 7 N s 72 6.671812 3 N s 14 5.175936 1 C s 159 4.599808 6 N s 16 -4.509345 1 C py 101 -3.726994 4 C s 207 -3.728287 8 H s 103 3.476503 4 C py 43 -3.057763 2 O s 102 2.913970 4 C px Vector 38 Occ=0.000000D+00 E= 1.088955D-01 MO Center= -1.4D-01, 9.5D-01, -9.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.500353 6 N s 14 8.352649 1 C s 101 -7.769513 4 C s 102 -6.486895 4 C px 72 -3.403922 3 N s 227 3.111735 10 H s 103 3.051042 4 C py 217 -3.021909 9 H s 188 -2.674953 7 N s 15 -2.377960 1 C px Vector 39 Occ=0.000000D+00 E= 1.177564D-01 MO Center= 7.5D-02, -9.8D-01, 1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.160743 4 C s 14 -17.330325 1 C s 188 11.921869 7 N s 16 -10.577577 1 C py 159 -8.498752 6 N s 103 -7.783981 4 C py 207 -3.200804 8 H s 74 -2.795247 3 N py 190 2.719814 7 N py 161 2.610427 6 N py Vector 40 Occ=0.000000D+00 E= 1.366912D-01 MO Center= 1.4D-01, 1.7D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.573822 6 N s 188 -1.869929 7 N s 73 -1.506106 3 N px 16 1.331373 1 C py 101 -1.226236 4 C s 160 -1.164300 6 N px 161 -1.150209 6 N py 75 1.070325 3 N pz 14 1.051232 1 C s 72 -1.053587 3 N s Vector 41 Occ=0.000000D+00 E= 1.381003D-01 MO Center= -2.5D+00, 1.8D-01, -4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.558507 6 N s 14 9.236840 1 C s 16 7.278292 1 C py 101 -7.240744 4 C s 73 -6.328273 3 N px 188 -5.949330 7 N s 72 -4.974645 3 N s 217 -4.965679 9 H s 103 3.330363 4 C py 160 -3.213350 6 N px Vector 42 Occ=0.000000D+00 E= 1.440171D-01 MO Center= 1.1D+00, 4.8D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.274635 7 N s 14 7.189406 1 C s 159 -6.529795 6 N s 161 5.169794 6 N py 101 -4.279718 4 C s 190 3.719854 7 N py 160 3.556697 6 N px 227 -2.486970 10 H s 72 2.376896 3 N s 74 1.861242 3 N py Vector 43 Occ=0.000000D+00 E= 1.528404D-01 MO Center= 1.7D+00, 5.1D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.147079 7 N s 159 -6.824984 6 N s 160 -4.422855 6 N px 190 4.215674 7 N py 227 3.427654 10 H s 73 -3.353558 3 N px 101 -3.023215 4 C s 161 2.560039 6 N py 97 -1.915172 4 C s 16 -1.902264 1 C py Vector 44 Occ=0.000000D+00 E= 1.727259D-01 MO Center= -3.9D-01, -1.2D+00, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.882134 4 C s 16 -12.243294 1 C py 14 -9.629803 1 C s 159 -6.663371 6 N s 10 5.283802 1 C s 103 -5.145022 4 C py 188 4.713191 7 N s 207 -4.048107 8 H s 190 3.698646 7 N py 160 -2.495746 6 N px Vector 45 Occ=0.000000D+00 E= 1.854572D-01 MO Center= 3.8D-01, -5.3D-01, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -3.629574 4 C s 97 3.340071 4 C s 15 2.636306 1 C px 188 2.503644 7 N s 189 -2.405878 7 N px 103 2.325327 4 C py 160 2.132974 6 N px 190 2.019338 7 N py 43 1.968277 2 O s 72 1.972490 3 N s Vector 46 Occ=0.000000D+00 E= 2.001954D-01 MO Center= 7.9D-02, -3.1D-02, -9.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.534537 4 C s 159 -6.731382 6 N s 72 -6.339693 3 N s 16 -5.940888 1 C py 14 -5.039974 1 C s 97 4.469212 4 C s 103 -4.302362 4 C py 188 2.123102 7 N s 73 -1.790750 3 N px 190 1.634830 7 N py Vector 47 Occ=0.000000D+00 E= 2.008673D-01 MO Center= -1.6D-01, 4.0D-01, 9.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 9.870487 4 C s 72 -4.050597 3 N s 16 -4.003437 1 C py 159 -3.736900 6 N s 14 -3.497481 1 C s 103 -2.518721 4 C py 97 2.447368 4 C s 75 -1.842033 3 N pz 104 1.838934 4 C pz 162 -1.716803 6 N pz Vector 48 Occ=0.000000D+00 E= 2.078632D-01 MO Center= 6.5D-01, -8.0D-01, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.849240 7 N pz 162 -2.141958 6 N pz 17 -1.150454 1 C pz 75 0.854604 3 N pz 46 -0.690072 2 O pz 159 0.623894 6 N s 187 -0.587363 7 N pz 101 0.513874 4 C s 189 -0.466078 7 N px 16 -0.458389 1 C py Vector 49 Occ=0.000000D+00 E= 2.178111D-01 MO Center= 1.4D-01, -1.1D+00, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.800078 1 C s 72 -8.878468 3 N s 16 5.971840 1 C py 188 -4.143694 7 N s 10 4.085069 1 C s 97 3.816862 4 C s 101 -3.344963 4 C s 206 2.991755 8 H s 159 -2.781734 6 N s 43 -1.878598 2 O s Vector 50 Occ=0.000000D+00 E= 2.294391D-01 MO Center= -5.1D-01, 1.0D-01, -2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.319966 1 C s 16 5.420926 1 C py 74 5.403837 3 N py 15 -3.839573 1 C px 102 3.578575 4 C px 101 -3.246955 4 C s 190 -3.035513 7 N py 160 2.787225 6 N px 159 -2.479115 6 N s 161 -2.286156 6 N py Vector 51 Occ=0.000000D+00 E= 2.426192D-01 MO Center= -1.9D-01, -4.3D-01, 1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.457149 6 N s 101 -11.675710 4 C s 14 8.987112 1 C s 72 -8.278813 3 N s 16 7.416336 1 C py 190 -6.268170 7 N py 188 -4.815190 7 N s 74 4.290521 3 N py 15 -3.832485 1 C px 43 -3.625538 2 O s Vector 52 Occ=0.000000D+00 E= 2.482115D-01 MO Center= -1.2D-01, -9.3D-01, 3.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.476949 1 C s 16 8.028059 1 C py 101 -7.842316 4 C s 161 6.289263 6 N py 188 6.121200 7 N s 10 5.778678 1 C s 72 -5.589418 3 N s 159 -4.479493 6 N s 73 -2.989433 3 N px 97 2.763661 4 C s Vector 53 Occ=0.000000D+00 E= 2.506228D-01 MO Center= -6.3D-01, -1.2D+00, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.795588 1 C pz 46 -1.981601 2 O pz 191 -1.611162 7 N pz 75 -1.304313 3 N pz 14 1.247305 1 C s 101 -1.215968 4 C s 16 1.082519 1 C py 159 1.012641 6 N s 72 -0.750818 3 N s 133 -0.607914 5 O pz Vector 54 Occ=0.000000D+00 E= 2.701509D-01 MO Center= -3.1D-02, 2.4D-01, 3.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.683500 1 C s 159 6.152017 6 N s 188 -5.787294 7 N s 73 -4.657872 3 N px 216 -4.217039 9 H s 226 -3.883875 10 H s 10 3.688128 1 C s 74 3.470171 3 N py 101 -2.586883 4 C s 97 2.525008 4 C s Vector 55 Occ=0.000000D+00 E= 2.820987D-01 MO Center= -4.7D-02, 2.7D-01, -1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -11.067160 7 N s 14 10.494976 1 C s 101 -9.017302 4 C s 226 4.430561 10 H s 74 4.310978 3 N py 160 -4.074910 6 N px 43 -4.015278 2 O s 73 3.957394 3 N px 216 3.684381 9 H s 161 -3.584856 6 N py Vector 56 Occ=0.000000D+00 E= 2.935017D-01 MO Center= 2.9D-02, -5.5D-02, 4.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.290385 7 N s 72 -12.313023 3 N s 161 8.856040 6 N py 159 -8.298826 6 N s 216 6.111314 9 H s 73 5.286319 3 N px 101 -5.164957 4 C s 190 5.047973 7 N py 102 -4.788589 4 C px 14 4.288458 1 C s Vector 57 Occ=0.000000D+00 E= 3.040883D-01 MO Center= -6.0D-01, -4.3D-01, 6.0D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.633083 6 N s 188 -6.918738 7 N s 72 5.925391 3 N s 101 -4.208795 4 C s 160 -3.460459 6 N px 16 -2.838708 1 C py 45 -2.669440 2 O py 206 -2.327603 8 H s 130 -2.285315 5 O s 189 2.170487 7 N px Vector 58 Occ=0.000000D+00 E= 3.186494D-01 MO Center= 5.0D-02, 4.8D-01, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -16.802236 7 N s 159 15.480800 6 N s 190 -8.459559 7 N py 101 7.763922 4 C s 14 -6.422244 1 C s 206 -4.553148 8 H s 103 -4.117930 4 C py 43 3.929110 2 O s 161 -3.885268 6 N py 97 3.593277 4 C s Vector 59 Occ=0.000000D+00 E= 3.207399D-01 MO Center= -3.2D-01, 1.7D+00, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.261340 7 N s 159 -3.786279 6 N s 104 2.948487 4 C pz 133 -2.413668 5 O pz 17 -2.212797 1 C pz 190 2.122660 7 N py 101 -1.457359 4 C s 162 -1.372636 6 N pz 14 1.210965 1 C s 46 1.151019 2 O pz Vector 60 Occ=0.000000D+00 E= 3.354677D-01 MO Center= 2.7D-02, 9.4D-01, -6.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.921615 1 C s 101 -12.977907 4 C s 188 -7.864914 7 N s 72 6.214172 3 N s 73 5.946853 3 N px 103 5.428913 4 C py 16 5.192549 1 C py 97 -3.890754 4 C s 216 3.183055 9 H s 161 3.137254 6 N py Vector 61 Occ=0.000000D+00 E= 3.397061D-01 MO Center= -5.5D-02, 1.3D+00, -8.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 33.210626 6 N s 188 -30.966947 7 N s 14 17.038414 1 C s 101 -16.957248 4 C s 190 -9.514134 7 N py 103 8.414053 4 C py 161 -7.446372 6 N py 97 -6.015995 4 C s 16 5.560627 1 C py 73 4.540052 3 N px Vector 62 Occ=0.000000D+00 E= 3.492172D-01 MO Center= 4.6D-02, 1.1D+00, -7.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 21.918651 6 N s 188 -14.884912 7 N s 14 10.500553 1 C s 101 -10.384942 4 C s 160 -9.012779 6 N px 73 -7.612857 3 N px 161 -6.062854 6 N py 103 5.799323 4 C py 72 -5.746569 3 N s 16 4.974487 1 C py Vector 63 Occ=0.000000D+00 E= 3.644880D-01 MO Center= 2.1D-02, 3.5D-01, -7.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 29.478785 6 N s 188 -23.165264 7 N s 101 -20.850021 4 C s 14 18.377000 1 C s 16 15.650125 1 C py 72 -11.610865 3 N s 190 -10.877777 7 N py 161 -9.204625 6 N py 103 8.140157 4 C py 130 6.998504 5 O s Vector 64 Occ=0.000000D+00 E= 3.762045D-01 MO Center= -3.4D-01, -1.2D+00, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.613868 7 N s 43 -13.085316 2 O s 101 9.602175 4 C s 159 -8.943977 6 N s 16 -6.419445 1 C py 97 5.720400 4 C s 160 5.335738 6 N px 74 -3.979480 3 N py 161 3.944312 6 N py 14 -3.863156 1 C s Vector 65 Occ=0.000000D+00 E= 3.875644D-01 MO Center= 3.5D-03, -3.0D-01, 8.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.356696 4 C s 16 -9.115925 1 C py 160 -7.812578 6 N px 188 6.699543 7 N s 14 -6.643032 1 C s 159 -6.195337 6 N s 190 5.729752 7 N py 10 5.433939 1 C s 226 5.429205 10 H s 72 -5.391387 3 N s Vector 66 Occ=0.000000D+00 E= 4.034183D-01 MO Center= -6.4D-01, 1.2D+00, -1.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.065977 5 O s 188 -9.984715 7 N s 74 -6.494817 3 N py 161 -5.007434 6 N py 159 4.600600 6 N s 132 -4.284824 5 O py 97 -4.239164 4 C s 101 -3.290859 4 C s 190 -3.210862 7 N py 45 -3.070417 2 O py Vector 67 Occ=0.000000D+00 E= 4.764730D-01 MO Center= -4.6D-01, -9.7D-03, -2.5D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.811089 6 N s 101 -7.709146 4 C s 216 -6.568774 9 H s 73 -5.467725 3 N px 16 4.942646 1 C py 188 -4.714485 7 N s 130 4.227973 5 O s 14 3.975926 1 C s 12 3.429090 1 C py 43 3.107665 2 O s Vector 68 Occ=0.000000D+00 E= 5.054943D-01 MO Center= -2.9D-02, 3.2D-01, -1.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.199986 6 N s 188 -12.877098 7 N s 97 -11.448310 4 C s 101 -9.841566 4 C s 14 7.811271 1 C s 10 7.547850 1 C s 190 -5.375905 7 N py 130 4.352056 5 O s 74 3.906864 3 N py 226 -3.880075 10 H s Vector 69 Occ=0.000000D+00 E= 5.216168D-01 MO Center= -2.5D-01, -6.7D-01, 6.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.633551 6 N s 10 5.981766 1 C s 97 -4.822361 4 C s 188 -4.453465 7 N s 206 -3.389452 8 H s 16 -3.074537 1 C py 130 2.507921 5 O s 43 -2.454581 2 O s 101 2.447914 4 C s 190 -2.402966 7 N py Vector 70 Occ=0.000000D+00 E= 5.375705D-01 MO Center= -1.4D-01, -2.3D-02, -1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.916768 4 C s 159 -4.096817 6 N s 72 -3.359541 3 N s 101 2.822707 4 C s 10 2.701065 1 C s 188 2.384553 7 N s 73 -1.628292 3 N px 190 1.593205 7 N py 93 -1.432466 4 C s 13 -1.361581 1 C pz Vector 71 Occ=0.000000D+00 E= 5.599541D-01 MO Center= 3.3D-02, -7.0D-01, 2.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 19.334596 1 C s 97 12.160117 4 C s 14 5.938102 1 C s 101 5.592499 4 C s 188 -5.245400 7 N s 6 -5.029224 1 C s 72 -4.840070 3 N s 43 -4.499676 2 O s 73 -4.382257 3 N px 184 -4.218628 7 N s Vector 72 Occ=0.000000D+00 E= 5.796824D-01 MO Center= -3.3D-01, -1.4D+00, 1.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -12.708800 3 N s 10 11.943721 1 C s 14 9.569052 1 C s 68 -6.122472 3 N s 16 5.820045 1 C py 206 5.621931 8 H s 74 4.709554 3 N py 12 4.546615 1 C py 97 4.054321 4 C s 216 3.686568 9 H s Vector 73 Occ=0.000000D+00 E= 6.010522D-01 MO Center= -2.9D-01, 8.8D-02, -1.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.235386 7 N s 159 -2.168054 6 N s 14 -2.034481 1 C s 10 -1.971979 1 C s 100 -1.765585 4 C pz 13 1.386884 1 C pz 72 1.389690 3 N s 190 1.357136 7 N py 101 1.346698 4 C s 130 -1.299852 5 O s Vector 74 Occ=0.000000D+00 E= 6.080006D-01 MO Center= 5.7D-01, -2.6D-02, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.183155 7 N s 72 8.938991 3 N s 68 6.934696 3 N s 14 -6.723963 1 C s 16 -5.584306 1 C py 99 5.390372 4 C py 159 -5.186198 6 N s 190 5.085123 7 N py 130 -5.021194 5 O s 101 4.669067 4 C s Vector 75 Occ=0.000000D+00 E= 6.292815D-01 MO Center= -1.8D-01, -7.0D-01, -9.4D-04, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.422220 4 C s 10 -3.103984 1 C s 188 2.691898 7 N s 159 -2.405105 6 N s 99 -2.197272 4 C py 43 1.896207 2 O s 68 -1.722943 3 N s 160 1.706239 6 N px 155 -1.679834 6 N s 72 -1.569935 3 N s Vector 76 Occ=0.000000D+00 E= 6.317688D-01 MO Center= -1.0D-02, -3.1D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.396398 4 C s 159 -9.763390 6 N s 188 8.950829 7 N s 10 -8.027716 1 C s 99 -5.582359 4 C py 43 5.448077 2 O s 160 5.187973 6 N px 155 -4.763491 6 N s 93 -4.339761 4 C s 72 -4.179714 3 N s Vector 77 Occ=0.000000D+00 E= 6.596520D-01 MO Center= -2.4D-01, 9.3D-01, -9.9D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.222253 6 N s 216 7.534880 9 H s 72 -6.416654 3 N s 73 5.956664 3 N px 226 -5.834326 10 H s 102 -5.595019 4 C px 101 -4.740020 4 C s 161 4.486638 6 N py 97 -4.288618 4 C s 98 -4.172037 4 C px Vector 78 Occ=0.000000D+00 E= 6.630989D-01 MO Center= 7.6D-02, -2.5D-01, 5.5D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.898979 4 C s 11 -6.225193 1 C px 72 -5.532218 3 N s 184 5.023589 7 N s 43 -3.134770 2 O s 188 3.099685 7 N s 93 -2.848916 4 C s 39 -2.733347 2 O s 189 -2.535864 7 N px 98 2.511772 4 C px Vector 79 Occ=0.000000D+00 E= 6.933851D-01 MO Center= -1.8D-01, -5.5D-01, 7.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -1.513854 6 N s 72 1.406631 3 N s 100 -1.365507 4 C pz 26 0.911625 1 C dxz 97 -0.814548 4 C s 162 0.816879 6 N pz 14 -0.778661 1 C s 75 0.774295 3 N pz 98 0.770105 4 C px 104 -0.743083 4 C pz Vector 80 Occ=0.000000D+00 E= 7.226703D-01 MO Center= -5.8D-01, 4.6D-01, -6.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.578158 3 N s 155 -5.516092 6 N s 101 -4.852209 4 C s 73 4.568654 3 N px 12 -4.495485 1 C py 69 3.641658 3 N px 98 3.485764 4 C px 184 -3.410435 7 N s 159 -3.273234 6 N s 10 -3.231342 1 C s Vector 81 Occ=0.000000D+00 E= 7.266318D-01 MO Center= 1.8D-01, 5.1D-01, 4.5D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.276019 1 C py 14 -1.264615 1 C s 101 1.175036 4 C s 159 1.070965 6 N s 43 0.957977 2 O s 190 -0.915912 7 N py 162 0.884397 6 N pz 113 0.873737 4 C dxz 160 0.837748 6 N px 70 0.744044 3 N py Vector 82 Occ=0.000000D+00 E= 7.323173D-01 MO Center= -2.3D-02, -5.0D-01, 5.8D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.034631 1 C s 101 -9.578649 4 C s 99 -6.781165 4 C py 72 -5.455192 3 N s 184 4.875223 7 N s 130 4.525586 5 O s 16 3.888158 1 C py 12 -2.945191 1 C py 161 2.904029 6 N py 126 2.808985 5 O s Vector 83 Occ=0.000000D+00 E= 7.348196D-01 MO Center= -2.5D-01, 1.2D+00, -2.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.218275 4 C s 101 8.482429 4 C s 130 -6.755951 5 O s 10 5.108802 1 C s 98 -5.102934 4 C px 14 -4.800384 1 C s 99 4.658333 4 C py 16 -3.823608 1 C py 160 -3.828403 6 N px 132 3.428144 5 O py Vector 84 Occ=0.000000D+00 E= 7.739575D-01 MO Center= 1.5D-03, 5.9D-01, 5.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.733399 6 N s 68 -1.423627 3 N s 155 -1.410789 6 N s 160 -1.350363 6 N px 101 -1.146304 4 C s 188 1.061752 7 N s 11 -0.989090 1 C px 98 -0.962958 4 C px 113 -0.956098 4 C dxz 75 -0.880943 3 N pz Vector 85 Occ=0.000000D+00 E= 7.756348D-01 MO Center= 5.4D-01, 7.4D-02, 1.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.020078 6 N s 155 -6.710935 6 N s 101 -5.001553 4 C s 68 -4.379076 3 N s 160 -3.628554 6 N px 11 -3.535886 1 C px 73 -3.423425 3 N px 72 -3.399247 3 N s 188 3.237732 7 N s 98 -2.501033 4 C px Vector 86 Occ=0.000000D+00 E= 8.226309D-01 MO Center= 6.2D-01, 1.8D-01, 9.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.465772 4 C s 188 9.971563 7 N s 159 -8.642900 6 N s 10 7.712185 1 C s 68 -6.172589 3 N s 43 -6.049951 2 O s 161 5.308629 6 N py 226 -4.684252 10 H s 160 4.637433 6 N px 156 3.609061 6 N px Vector 87 Occ=0.000000D+00 E= 8.315162D-01 MO Center= 2.4D-01, -1.5D-01, 1.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.099463 3 N s 97 -1.675549 4 C s 10 -1.611445 1 C s 159 1.433910 6 N s 162 -1.216561 6 N pz 188 -1.193390 7 N s 187 -1.178016 7 N pz 72 -1.115513 3 N s 191 1.071670 7 N pz 161 -1.018629 6 N py Vector 88 Occ=0.000000D+00 E= 8.373292D-01 MO Center= -2.7D-01, -1.3D-02, -5.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.458131 3 N s 72 -10.648847 3 N s 188 8.555263 7 N s 184 -7.334063 7 N s 73 -4.991953 3 N px 155 -4.516763 6 N s 160 -4.118991 6 N px 64 -3.544006 3 N s 226 3.482714 10 H s 130 3.323580 5 O s Vector 89 Occ=0.000000D+00 E= 8.461753D-01 MO Center= 7.0D-01, -4.5D-01, 1.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.550718 6 N s 188 -18.141187 7 N s 14 10.484009 1 C s 10 9.502012 1 C s 101 -9.138844 4 C s 160 -6.620776 6 N px 155 -6.166888 6 N s 73 -4.567100 3 N px 72 -3.568108 3 N s 161 -3.457843 6 N py Vector 90 Occ=0.000000D+00 E= 8.577808D-01 MO Center= 4.8D-01, -2.0D-01, 2.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -9.222525 7 N s 159 9.044798 6 N s 101 -5.695127 4 C s 14 4.779047 1 C s 68 4.066279 3 N s 97 -3.921690 4 C s 184 3.023164 7 N s 155 -2.790306 6 N s 161 -2.329959 6 N py 190 -2.102581 7 N py Vector 91 Occ=0.000000D+00 E= 8.626873D-01 MO Center= -3.0D-01, -4.6D-01, 1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.987777 7 N s 10 7.425287 1 C s 101 7.308469 4 C s 68 -7.124623 3 N s 184 -6.883001 7 N s 14 -6.190564 1 C s 159 -5.630630 6 N s 73 -5.420578 3 N px 12 4.454430 1 C py 16 -4.240156 1 C py Vector 92 Occ=0.000000D+00 E= 8.700800D-01 MO Center= -3.1D-01, -9.3D-01, 7.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.093517 1 C dxz 213 -0.731994 8 H pz 71 -0.615823 3 N pz 184 0.613644 7 N s 191 0.595255 7 N pz 162 -0.577979 6 N pz 188 -0.560975 7 N s 17 -0.541221 1 C pz 159 0.535133 6 N s 223 0.532458 9 H pz Vector 93 Occ=0.000000D+00 E= 9.228214D-01 MO Center= 1.8D-01, -4.4D-01, 1.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 14.210040 6 N s 159 -10.519481 6 N s 101 9.033211 4 C s 16 -7.567271 1 C py 43 -7.437571 2 O s 14 -7.394142 1 C s 188 6.020845 7 N s 97 -5.890957 4 C s 184 -5.413898 7 N s 72 5.060695 3 N s Vector 94 Occ=0.000000D+00 E= 9.497927D-01 MO Center= -4.0D-01, -1.1D-01, -6.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.333161 7 N s 10 -9.271573 1 C s 11 -6.972478 1 C px 155 -6.441316 6 N s 68 6.091839 3 N s 12 -5.730291 1 C py 43 -5.614013 2 O s 188 -4.596477 7 N s 185 -4.353253 7 N px 97 -4.194917 4 C s Vector 95 Occ=0.000000D+00 E= 9.556005D-01 MO Center= 3.0D-01, -2.1D-01, 1.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -3.116005 7 N s 159 2.938759 6 N s 184 2.913789 7 N s 155 -1.811104 6 N s 158 -1.435186 6 N pz 71 1.383058 3 N pz 187 1.362100 7 N pz 130 1.334269 5 O s 161 -1.321560 6 N py 99 -1.216399 4 C py Vector 96 Occ=0.000000D+00 E= 9.708426D-01 MO Center= 6.6D-01, -1.4D-01, 1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.961217 6 N s 188 -17.877121 7 N s 155 -10.733831 6 N s 10 7.929241 1 C s 99 -7.683246 4 C py 14 7.367719 1 C s 101 -6.888578 4 C s 190 -6.709385 7 N py 130 6.458015 5 O s 68 -6.055234 3 N s Vector 97 Occ=0.000000D+00 E= 1.008086D+00 MO Center= -3.5D-01, -7.7D-01, 6.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.412157 7 N s 10 7.170204 1 C s 69 -5.625902 3 N px 97 5.270756 4 C s 68 -4.434972 3 N s 99 -4.103500 4 C py 39 -3.442716 2 O s 155 -3.248877 6 N s 159 -3.132652 6 N s 11 3.110550 1 C px Vector 98 Occ=0.000000D+00 E= 1.031079D+00 MO Center= -3.8D-02, 2.0D-01, 1.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.333895 1 C dyz 71 -1.191345 3 N pz 158 -1.099027 6 N pz 115 0.784956 4 C dyz 156 0.724162 6 N px 100 0.649678 4 C pz 13 0.582785 1 C pz 187 0.580814 7 N pz 223 0.476218 9 H pz 191 -0.447657 7 N pz Vector 99 Occ=0.000000D+00 E= 1.064139D+00 MO Center= 1.7D-02, 1.1D-01, 2.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.662945 2 O s 101 -5.328666 4 C s 97 -4.578889 4 C s 126 -4.540738 5 O s 99 4.417679 4 C py 39 -4.340247 2 O s 16 3.502649 1 C py 155 3.175035 6 N s 93 3.105529 4 C s 14 3.047492 1 C s Vector 100 Occ=0.000000D+00 E= 1.071748D+00 MO Center= -9.4D-02, 5.1D-01, -5.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -6.014331 5 O s 99 5.871143 4 C py 43 -5.329525 2 O s 126 -3.290765 5 O s 188 3.199892 7 N s 128 3.048819 5 O py 160 -2.759869 6 N px 68 2.719142 3 N s 12 -2.529478 1 C py 226 2.422829 10 H s Vector 101 Occ=0.000000D+00 E= 1.092150D+00 MO Center= -4.5D-01, -3.0D-02, 8.4D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.804104 7 N s 188 3.918938 7 N s 159 -3.251441 6 N s 11 -3.007297 1 C px 101 2.578507 4 C s 97 2.565631 4 C s 156 2.557259 6 N px 68 -2.407478 3 N s 43 -2.071365 2 O s 185 -2.034818 7 N px Vector 102 Occ=0.000000D+00 E= 1.099413D+00 MO Center= -6.1D-01, -5.3D-01, -5.5D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.605474 7 N s 184 7.538296 7 N s 101 7.098845 4 C s 159 -7.083041 6 N s 14 -5.208391 1 C s 43 -5.216379 2 O s 11 -5.054892 1 C px 16 -4.769423 1 C py 68 -4.380275 3 N s 97 4.270167 4 C s Vector 103 Occ=0.000000D+00 E= 1.113120D+00 MO Center= -5.1D-01, -5.0D-01, -2.0D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.940481 7 N s 10 -6.924845 1 C s 101 -5.484927 4 C s 14 4.529147 1 C s 69 4.499854 3 N px 97 4.503091 4 C s 16 3.979001 1 C py 188 -3.260683 7 N s 103 2.821433 4 C py 185 -2.718847 7 N px Vector 104 Occ=0.000000D+00 E= 1.152020D+00 MO Center= -7.5D-01, -1.3D+00, 7.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.864353 2 O pz 71 1.371431 3 N pz 17 1.220917 1 C pz 46 -1.164649 2 O pz 115 0.966536 4 C dyz 100 -0.805295 4 C pz 26 0.782492 1 C dxz 38 -0.631707 2 O pz 133 0.579944 5 O pz 158 0.574232 6 N pz Vector 105 Occ=0.000000D+00 E= 1.181929D+00 MO Center= -4.8D-01, 7.2D-01, -9.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.274284 2 O s 184 -6.494025 7 N s 11 4.667335 1 C px 126 4.204248 5 O s 130 -3.669106 5 O s 12 3.320103 1 C py 14 2.242543 1 C s 155 2.190125 6 N s 72 2.151077 3 N s 226 -2.068083 10 H s Vector 106 Occ=0.000000D+00 E= 1.201245D+00 MO Center= -3.6D-01, -1.4D-01, -1.1D-03, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.339626 4 C s 68 -12.935599 3 N s 155 -8.824438 6 N s 184 8.227825 7 N s 11 -6.561678 1 C px 99 -5.669487 4 C py 72 -5.553631 3 N s 69 -4.963367 3 N px 156 4.341355 6 N px 12 3.313951 1 C py Vector 107 Occ=0.000000D+00 E= 1.217814D+00 MO Center= -1.3D-01, 1.2D+00, 1.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.458324 1 C s 97 2.187043 4 C s 157 -2.169094 6 N py 68 -2.154291 3 N s 184 -1.935818 7 N s 12 1.579602 1 C py 6 -1.435584 1 C s 129 1.405985 5 O pz 74 1.384157 3 N py 29 -1.256673 1 C dzz Vector 108 Occ=0.000000D+00 E= 1.224557D+00 MO Center= -1.1D-01, 8.8D-01, -2.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.948812 1 C s 68 -3.039221 3 N s 157 -2.187226 6 N py 188 -2.192524 7 N s 6 -1.971949 1 C s 29 -1.940026 1 C dzz 97 1.927928 4 C s 74 1.847334 3 N py 12 1.836621 1 C py 14 1.754829 1 C s Vector 109 Occ=0.000000D+00 E= 1.248019D+00 MO Center= 1.3D-01, 1.2D+00, -4.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.939584 7 N s 157 -2.535242 6 N py 14 -2.462877 1 C s 184 -2.465615 7 N s 101 2.430616 4 C s 68 2.210791 3 N s 126 -2.216370 5 O s 97 1.898327 4 C s 99 1.817522 4 C py 10 -1.719174 1 C s Vector 110 Occ=0.000000D+00 E= 1.258124D+00 MO Center= 4.6D-03, 8.3D-01, -7.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.352512 4 C s 101 2.704177 4 C s 10 2.541736 1 C s 72 -2.447675 3 N s 157 -2.197534 6 N py 126 -2.175519 5 O s 188 2.083456 7 N s 127 -1.725364 5 O px 39 1.615594 2 O s 12 1.571737 1 C py Vector 111 Occ=0.000000D+00 E= 1.307312D+00 MO Center= -5.5D-01, -1.0D-01, -2.9D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.878271 2 O s 126 -9.590720 5 O s 159 -8.902029 6 N s 12 8.142598 1 C py 97 7.786441 4 C s 188 7.370287 7 N s 184 -6.911621 7 N s 11 5.993997 1 C px 10 -5.829817 1 C s 155 5.406991 6 N s Vector 112 Occ=0.000000D+00 E= 1.332216D+00 MO Center= -5.2D-02, -8.6D-02, 5.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -12.703095 4 C s 10 12.627872 1 C s 12 8.831040 1 C py 159 8.766106 6 N s 188 -7.841660 7 N s 39 6.559670 2 O s 68 -6.332159 3 N s 70 5.034578 3 N py 72 -4.610492 3 N s 157 4.498273 6 N py Vector 113 Occ=0.000000D+00 E= 1.365179D+00 MO Center= 6.3D-02, 3.2D-02, 1.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.198455 7 N s 157 4.397008 6 N py 12 -3.493770 1 C py 98 -3.302106 4 C px 70 -3.132073 3 N py 99 -3.105690 4 C py 10 2.990600 1 C s 126 2.821275 5 O s 43 -2.547035 2 O s 97 2.230283 4 C s Vector 114 Occ=0.000000D+00 E= 1.374723D+00 MO Center= 2.8D-01, 5.2D-02, 9.1D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.332065 7 N s 157 5.456123 6 N py 98 -4.255721 4 C px 12 -3.991276 1 C py 159 3.445951 6 N s 10 3.398880 1 C s 126 3.043581 5 O s 70 -2.911119 3 N py 99 -2.750942 4 C py 186 2.711088 7 N py Vector 115 Occ=0.000000D+00 E= 1.417216D+00 MO Center= -2.2D-01, -1.5D+00, 1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.312338 1 C s 39 6.868627 2 O s 97 6.142015 4 C s 6 -4.844715 1 C s 11 4.207549 1 C px 184 -4.173632 7 N s 101 3.967809 4 C s 27 -3.858038 1 C dyy 24 -3.361551 1 C dxx 29 -3.078023 1 C dzz Vector 116 Occ=0.000000D+00 E= 1.434677D+00 MO Center= -3.0D-01, -1.4D-01, -9.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.071360 1 C s 99 3.827776 4 C py 126 -3.499024 5 O s 130 -1.874176 5 O s 68 1.812736 3 N s 43 -1.630332 2 O s 86 -1.627932 3 N dyz 216 -1.624834 9 H s 70 1.500245 3 N py 206 1.444564 8 H s Vector 117 Occ=0.000000D+00 E= 1.438271D+00 MO Center= 1.2D-01, 6.6D-01, 7.7D-04, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 11.210324 4 C py 10 9.276288 1 C s 126 -9.311997 5 O s 97 7.478218 4 C s 155 6.801978 6 N s 130 -6.012020 5 O s 68 5.934672 3 N s 69 4.957208 3 N px 184 -4.432014 7 N s 101 3.480030 4 C s Vector 118 Occ=0.000000D+00 E= 1.448637D+00 MO Center= -7.2D-01, 3.4D-01, -4.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.728883 1 C s 216 -5.811163 9 H s 73 -4.186016 3 N px 226 3.946620 10 H s 68 3.841112 3 N s 72 3.782405 3 N s 99 3.581175 4 C py 98 2.845417 4 C px 126 -2.855647 5 O s 159 -2.849637 6 N s Vector 119 Occ=0.000000D+00 E= 1.508719D+00 MO Center= -2.6D-01, 3.3D-01, -2.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.168934 5 O s 184 8.407324 7 N s 155 -7.898384 6 N s 99 -7.758439 4 C py 159 -6.135860 6 N s 157 3.268608 6 N py 12 -3.183833 1 C py 98 3.184457 4 C px 11 -2.815106 1 C px 128 -2.701426 5 O py Vector 120 Occ=0.000000D+00 E= 1.527864D+00 MO Center= 4.2D-02, -1.2D-01, 6.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.222422 4 C s 156 -4.630799 6 N px 101 4.110299 4 C s 93 -3.900256 4 C s 10 3.879189 1 C s 98 -3.712957 4 C px 72 -3.566693 3 N s 114 -3.163766 4 C dyy 111 -3.142754 4 C dxx 130 -3.021123 5 O s Vector 121 Occ=0.000000D+00 E= 1.560539D+00 MO Center= -1.3D-01, 5.4D-01, 4.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -6.928221 6 N s 126 6.472707 5 O s 101 5.754627 4 C s 70 5.631662 3 N py 97 5.064801 4 C s 188 4.928044 7 N s 93 -4.692928 4 C s 11 -4.582617 1 C px 39 -4.192501 2 O s 111 -3.876835 4 C dxx Vector 122 Occ=0.000000D+00 E= 1.571485D+00 MO Center= -3.7D-01, 3.1D-01, -6.3D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -4.610898 6 N s 126 4.496809 5 O s 70 3.814890 3 N py 97 3.751096 4 C s 188 3.594360 7 N s 101 3.497422 4 C s 14 -3.003829 1 C s 99 -2.799275 4 C py 93 -2.675900 4 C s 98 2.533658 4 C px Vector 123 Occ=0.000000D+00 E= 1.580635D+00 MO Center= -1.0D-01, -3.7D-01, 2.4D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.146742 4 C s 68 -11.367042 3 N s 10 9.840158 1 C s 99 -9.659133 4 C py 72 -9.032694 3 N s 69 -7.409916 3 N px 155 -6.947827 6 N s 156 6.000353 6 N px 14 4.811026 1 C s 126 4.826547 5 O s Vector 124 Occ=0.000000D+00 E= 1.586987D+00 MO Center= 1.1D-01, -2.2D-01, 6.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.627272 4 C s 10 6.244852 1 C s 68 -5.324492 3 N s 72 -4.468056 3 N s 99 -3.339556 4 C py 69 -3.172397 3 N px 14 2.594679 1 C s 24 -1.890455 1 C dxx 73 -1.854501 3 N px 200 1.555576 7 N dxz Vector 125 Occ=0.000000D+00 E= 1.599725D+00 MO Center= 2.4D-01, 4.0D-01, -1.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.975515 4 C s 99 -8.534332 4 C py 126 7.621207 5 O s 156 7.368390 6 N px 155 -7.266171 6 N s 188 6.635969 7 N s 159 -6.534044 6 N s 10 -5.550052 1 C s 225 -5.301702 10 H s 160 5.183977 6 N px Vector 126 Occ=0.000000D+00 E= 1.647010D+00 MO Center= 7.8D-02, -1.3D-02, 5.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.975605 3 N s 155 -6.336840 6 N s 184 -5.698654 7 N s 69 4.945866 3 N px 11 4.040479 1 C px 156 4.056372 6 N px 126 -3.452600 5 O s 101 -3.360005 4 C s 215 2.967208 9 H s 64 -2.902294 3 N s Vector 127 Occ=0.000000D+00 E= 1.716881D+00 MO Center= 6.4D-01, 1.1D-01, 1.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 1.579259 7 N dyz 173 1.493900 6 N dyz 171 1.371297 6 N dxz 187 1.275883 7 N pz 155 1.149393 6 N s 158 -1.024150 6 N pz 99 0.933239 4 C py 200 -0.855588 7 N dxz 97 -0.727494 4 C s 157 -0.720211 6 N py Vector 128 Occ=0.000000D+00 E= 1.747451D+00 MO Center= -1.4D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.476153 3 N s 12 -6.529415 1 C py 69 5.732285 3 N px 10 -4.349450 1 C s 39 -4.217828 2 O s 184 3.979004 7 N s 72 3.708148 3 N s 156 -3.465183 6 N px 155 3.201365 6 N s 97 -3.120214 4 C s Vector 129 Occ=0.000000D+00 E= 1.827774D+00 MO Center= 1.4D-01, 2.7D-01, 3.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.326788 3 N s 97 -7.911438 4 C s 10 -5.032826 1 C s 159 4.549543 6 N s 70 -3.304793 3 N py 98 -3.031295 4 C px 155 2.958264 6 N s 184 2.808541 7 N s 188 -2.645810 7 N s 69 2.533085 3 N px Vector 130 Occ=0.000000D+00 E= 1.849695D+00 MO Center= -4.9D-01, -2.3D-01, -1.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.614651 4 C s 55 1.198795 2 O dxz 113 -1.187541 4 C dxz 68 -1.173500 3 N s 155 -1.110560 6 N s 142 1.065280 5 O dxz 57 -0.750252 2 O dyz 26 -0.710072 1 C dxz 71 -0.712954 3 N pz 159 -0.661688 6 N s Vector 131 Occ=0.000000D+00 E= 1.885508D+00 MO Center= -1.9D-02, 4.8D-02, 2.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.934155 7 N s 10 -9.854589 1 C s 68 6.947883 3 N s 14 -5.927262 1 C s 69 5.342742 3 N px 101 4.863025 4 C s 11 -4.810202 1 C px 12 -4.105071 1 C py 97 -4.093416 4 C s 72 4.011957 3 N s Vector 132 Occ=0.000000D+00 E= 1.941396D+00 MO Center= 4.0D-01, -5.6D-01, 1.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.369716 7 N s 155 -9.200456 6 N s 186 6.333238 7 N py 157 5.523527 6 N py 10 -5.301945 1 C s 99 -4.352663 4 C py 97 3.960732 4 C s 180 -3.772170 7 N s 188 -3.763821 7 N s 12 -3.667595 1 C py Vector 133 Occ=0.000000D+00 E= 1.960332D+00 MO Center= -1.1D-01, 1.5D-01, 1.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.265524 3 N s 155 5.481400 6 N s 87 -2.813379 3 N dzz 12 -2.598590 1 C py 72 -2.591487 3 N s 97 -2.527556 4 C s 215 -2.251672 9 H s 64 -2.202513 3 N s 24 -2.011200 1 C dxx 27 -1.985389 1 C dyy Vector 134 Occ=0.000000D+00 E= 2.012641D+00 MO Center= 2.4D-01, -6.6D-02, 7.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.108434 7 N s 155 -10.097918 6 N s 11 -5.642862 1 C px 185 -4.799274 7 N px 68 -3.908873 3 N s 98 3.085872 4 C px 156 3.027876 6 N px 188 2.408272 7 N s 97 2.373900 4 C s 10 -2.330550 1 C s Vector 135 Occ=0.000000D+00 E= 2.021579D+00 MO Center= -1.7D-01, -9.6D-02, 3.3D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.166521 7 N s 113 1.691655 4 C dxz 155 -1.682437 6 N s 26 -1.509000 1 C dxz 86 1.440461 3 N dyz 173 -1.138890 6 N dyz 28 1.115595 1 C dyz 202 -1.101055 7 N dyz 55 1.092866 2 O dxz 142 -0.934407 5 O dxz Vector 136 Occ=0.000000D+00 E= 2.042054D+00 MO Center= 3.1D-01, 1.0D-01, 7.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.597282 6 N s 159 -13.349523 6 N s 188 7.805386 7 N s 68 -6.748191 3 N s 101 5.414214 4 C s 72 5.172160 3 N s 14 -4.190814 1 C s 225 -4.017567 10 H s 160 3.986697 6 N px 161 3.775146 6 N py Vector 137 Occ=0.000000D+00 E= 2.049202D+00 MO Center= -4.6D-01, -9.5D-01, 4.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.991648 6 N s 159 -4.855672 6 N s 188 2.970554 7 N s 68 -2.364698 3 N s 28 2.162569 1 C dyz 160 1.924328 6 N px 101 1.754046 4 C s 57 1.662416 2 O dyz 161 1.534590 6 N py 225 -1.515103 10 H s Vector 138 Occ=0.000000D+00 E= 2.115755D+00 MO Center= 1.4D-01, -4.2D-01, 9.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.910637 3 N s 10 -4.800962 1 C s 99 3.761000 4 C py 157 -3.293634 6 N py 186 -3.019214 7 N py 159 -2.964887 6 N s 155 2.921513 6 N s 201 -2.697810 7 N dyy 184 2.608912 7 N s 185 -2.561817 7 N px Vector 139 Occ=0.000000D+00 E= 2.142462D+00 MO Center= 4.7D-03, 1.0D-01, 3.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.853637 9 H s 72 5.987106 3 N s 39 -5.326569 2 O s 159 5.148529 6 N s 188 -4.918164 7 N s 225 4.796734 10 H s 114 4.677439 4 C dyy 184 4.080871 7 N s 126 -3.977516 5 O s 82 -3.810902 3 N dxx Vector 140 Occ=0.000000D+00 E= 2.174774D+00 MO Center= -2.4D-01, -5.1D-01, 6.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.791815 2 O s 184 5.232577 7 N s 205 -4.560662 8 H s 114 4.264421 4 C dyy 68 3.476406 3 N s 225 3.348170 10 H s 40 3.270587 2 O px 27 -3.089575 1 C dyy 25 -2.889151 1 C dxy 155 -2.688000 6 N s Vector 141 Occ=0.000000D+00 E= 2.209155D+00 MO Center= 2.1D-01, -7.7D-01, 1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.954034 7 N s 188 -8.178232 7 N s 155 -6.432319 6 N s 159 4.267084 6 N s 25 3.938766 1 C dxy 68 -3.887428 3 N s 180 -3.695567 7 N s 14 3.523643 1 C s 203 -3.038647 7 N dzz 198 -2.939143 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.226965D+00 MO Center= -1.5D-01, 1.5D+00, -1.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 2.736355 4 C dyz 144 2.046982 5 O dyz 129 -1.342594 5 O pz 184 -1.185540 7 N s 171 -0.938870 6 N dxz 155 0.907899 6 N s 114 0.796967 4 C dyy 26 0.738212 1 C dxz 158 0.694220 6 N pz 68 0.651554 3 N s Vector 143 Occ=0.000000D+00 E= 2.245092D+00 MO Center= 3.6D-01, -1.7D-01, 9.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.763483 7 N s 184 -5.232798 7 N s 14 -3.151283 1 C s 215 3.149644 9 H s 130 -2.711618 5 O s 12 -2.583888 1 C py 43 -2.568920 2 O s 225 2.529875 10 H s 159 -2.389346 6 N s 99 2.363070 4 C py Vector 144 Occ=0.000000D+00 E= 2.389692D+00 MO Center= 1.5D-01, 4.9D-01, 1.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.502180 6 N s 155 -5.416023 6 N s 188 -5.334008 7 N s 39 -4.817551 2 O s 225 -4.362693 10 H s 169 3.913615 6 N dxx 72 -3.876201 3 N s 112 3.874053 4 C dxy 10 3.544367 1 C s 151 3.517135 6 N s Vector 145 Occ=0.000000D+00 E= 2.401012D+00 MO Center= -4.7D-01, -1.0D+00, 6.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 5.306008 8 H s 215 -4.613048 9 H s 155 -3.669305 6 N s 68 -3.358349 3 N s 69 -3.305582 3 N px 82 3.254336 3 N dxx 39 -3.223730 2 O s 159 3.132836 6 N s 70 2.649516 3 N py 41 2.605234 2 O py Vector 146 Occ=0.000000D+00 E= 2.548382D+00 MO Center= -2.4D-01, -9.7D-01, 9.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.679721 2 O s 225 -4.084343 10 H s 12 3.950923 1 C py 41 3.332661 2 O py 156 2.828601 6 N px 157 2.649807 6 N py 11 2.525979 1 C px 6 -2.454924 1 C s 27 -2.387205 1 C dyy 40 2.393340 2 O px Vector 147 Occ=0.000000D+00 E= 2.596803D+00 MO Center= -4.2D-01, -1.2D+00, 9.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.152169 2 O s 25 -4.167941 1 C dxy 12 3.101841 1 C py 14 2.214590 1 C s 184 2.183458 7 N s 205 -2.189648 8 H s 41 2.066651 2 O py 24 -1.979936 1 C dxx 68 -1.771758 3 N s 6 -1.704491 1 C s Vector 148 Occ=0.000000D+00 E= 2.668805D+00 MO Center= 4.4D-02, 1.2D+00, -8.1D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.078423 4 C dxy 159 -3.758041 6 N s 188 2.993499 7 N s 25 2.934078 1 C dxy 126 2.668704 5 O s 14 -2.304191 1 C s 101 2.264301 4 C s 155 2.226723 6 N s 39 -2.111149 2 O s 172 -1.876778 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.714648D+00 MO Center= -2.5D-01, 1.9D+00, -1.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.033154 5 O s 99 -7.399889 4 C py 128 -6.216738 5 O py 39 -6.077597 2 O s 184 5.062068 7 N s 93 -4.634784 4 C s 12 -4.563387 1 C py 155 -4.436499 6 N s 114 -4.123205 4 C dyy 97 -3.424891 4 C s Vector 150 Occ=0.000000D+00 E= 2.808926D+00 MO Center= -6.4D-01, -1.8D+00, 1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.601509 4 C s 68 -4.483047 3 N s 14 -4.389145 1 C s 16 -4.222058 1 C py 39 3.519553 2 O s 43 -3.451397 2 O s 10 2.936021 1 C s 188 2.934046 7 N s 72 2.412757 3 N s 159 -2.410511 6 N s Vector 151 Occ=0.000000D+00 E= 2.884527D+00 MO Center= -2.4D-01, -5.3D-01, 4.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.665789 1 C pz 5 -1.178176 1 C pz 96 0.799052 4 C pz 160 -0.607295 6 N px 13 -0.574876 1 C pz 92 -0.570610 4 C pz 68 0.562671 3 N s 84 -0.517852 3 N dxz 226 0.510944 10 H s 97 -0.508234 4 C s Vector 152 Occ=0.000000D+00 E= 2.909524D+00 MO Center= -1.9D-01, 7.3D-01, -6.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.687993 4 C pz 92 -1.146832 4 C pz 9 -0.835818 1 C pz 100 -0.753641 4 C pz 144 0.604165 5 O dyz 5 0.567648 1 C pz 115 0.482876 4 C dyz 13 0.407648 1 C pz 129 -0.406859 5 O pz 57 0.395765 2 O dyz Vector 153 Occ=0.000000D+00 E= 3.088710D+00 MO Center= 3.4D-02, 5.3D-01, -5.9D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.294361 7 N s 69 5.084068 3 N px 215 4.978123 9 H s 225 -4.764309 10 H s 156 4.091532 6 N px 159 -4.049242 6 N s 188 2.640168 7 N s 11 -2.551138 1 C px 72 2.386610 3 N s 14 -2.214342 1 C s Vector 154 Occ=0.000000D+00 E= 3.197653D+00 MO Center= -5.7D-01, 6.1D-01, -1.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.476951 5 O s 39 5.271284 2 O s 43 -3.222166 2 O s 99 -2.221757 4 C py 143 -2.198193 5 O dyy 140 -2.065717 5 O dxx 145 -2.053463 5 O dzz 130 -1.862584 5 O s 184 -1.809910 7 N s 155 -1.754790 6 N s Vector 155 Occ=0.000000D+00 E= 3.232022D+00 MO Center= -6.4D-01, -2.1D-01, -4.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.358306 5 O s 39 -7.175087 2 O s 12 -3.228910 1 C py 184 2.935431 7 N s 99 -2.608964 4 C py 159 2.271884 6 N s 188 -2.077352 7 N s 155 -2.046078 6 N s 53 2.022410 2 O dxx 56 1.886766 2 O dyy Vector 156 Occ=0.000000D+00 E= 3.249086D+00 MO Center= -1.8D-01, -3.2D-01, 4.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.034660 5 O s 39 -1.575755 2 O s 20 1.542542 1 C dxz 99 -1.115061 4 C py 26 -0.991680 1 C dxz 155 -0.883404 6 N s 184 0.762371 7 N s 107 -0.698751 4 C dxz 14 0.653752 1 C s 109 -0.632617 4 C dyz Vector 157 Occ=0.000000D+00 E= 3.273864D+00 MO Center= -2.6D-01, 5.2D-02, 1.5D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.647238 2 O s 126 -2.340936 5 O s 184 -2.266642 7 N s 99 2.111591 4 C py 69 1.996721 3 N px 155 1.949308 6 N s 72 1.891442 3 N s 114 -1.531440 4 C dyy 215 1.361674 9 H s 68 1.345408 3 N s Vector 158 Occ=0.000000D+00 E= 3.291873D+00 MO Center= -1.2D-01, 5.6D-01, -3.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.046682 7 N s 99 -4.521243 4 C py 126 4.193700 5 O s 72 -4.020892 3 N s 155 -3.936967 6 N s 39 -3.762131 2 O s 68 -3.550377 3 N s 69 -3.539229 3 N px 156 3.069887 6 N px 114 2.960027 4 C dyy Vector 159 Occ=0.000000D+00 E= 3.326888D+00 MO Center= -1.9D-01, 4.7D-01, -4.6D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.621477 7 N s 99 -1.780153 4 C py 155 -1.720767 6 N s 126 1.563600 5 O s 39 -1.385789 2 O s 107 1.349690 4 C dxz 68 -1.317518 3 N s 157 1.296919 6 N py 72 -1.264145 3 N s 156 1.192902 6 N px Vector 160 Occ=0.000000D+00 E= 3.400827D+00 MO Center= -2.9D-01, 4.3D-01, -4.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.358221 4 C s 68 -3.926859 3 N s 155 -3.349595 6 N s 99 -3.287210 4 C py 184 3.094490 7 N s 10 -2.394249 1 C s 11 -2.049899 1 C px 130 1.560092 5 O s 159 -1.489625 6 N s 95 1.480355 4 C py Vector 161 Occ=0.000000D+00 E= 3.440681D+00 MO Center= -1.6D-01, 4.9D-01, -3.6D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.498446 4 C dyz 115 -1.225642 4 C dyz 28 -1.013004 1 C dyz 22 0.992960 1 C dyz 10 -0.929897 1 C s 26 -0.800604 1 C dxz 97 -0.728563 4 C s 184 0.714735 7 N s 20 0.612938 1 C dxz 126 0.479091 5 O s Vector 162 Occ=0.000000D+00 E= 3.449140D+00 MO Center= -1.2D-01, -7.7D-02, 2.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.414154 7 N s 10 4.064623 1 C s 126 -3.601026 5 O s 155 3.029095 6 N s 159 -2.019983 6 N s 11 1.928747 1 C px 39 1.922023 2 O s 99 1.749648 4 C py 12 1.681124 1 C py 101 1.637509 4 C s Vector 163 Occ=0.000000D+00 E= 3.465384D+00 MO Center= -2.7D-01, 2.1D-01, -2.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -3.585806 6 N s 97 3.294138 4 C s 156 2.524392 6 N px 10 2.136181 1 C s 225 -1.724103 10 H s 112 -1.703079 4 C dxy 98 1.669151 4 C px 39 1.581655 2 O s 25 -1.480956 1 C dxy 99 -1.419572 4 C py Vector 164 Occ=0.000000D+00 E= 3.531431D+00 MO Center= -2.2D-01, 5.0D-01, -4.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.749366 3 N s 97 -2.639626 4 C s 112 -2.453622 4 C dxy 69 2.326920 3 N px 94 2.193146 4 C px 98 2.072869 4 C px 99 1.972906 4 C py 70 1.745033 3 N py 27 -1.555318 1 C dyy 39 1.376225 2 O s Vector 165 Occ=0.000000D+00 E= 3.572697D+00 MO Center= 1.1D-03, 1.3D-01, 2.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.111741 3 N s 155 3.828679 6 N s 69 3.446391 3 N px 10 -3.126568 1 C s 68 2.994207 3 N s 215 2.889717 9 H s 126 -2.698396 5 O s 99 2.442776 4 C py 112 -2.241973 4 C dxy 184 -1.959140 7 N s Vector 166 Occ=0.000000D+00 E= 3.620918D+00 MO Center= -1.7D-01, -3.2D-01, 4.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.288004 1 C s 97 -3.419202 4 C s 70 2.962204 3 N py 99 2.264837 4 C py 215 2.090336 9 H s 69 1.722912 3 N px 184 1.674132 7 N s 7 -1.551215 1 C px 72 1.451939 3 N s 12 1.403452 1 C py Vector 167 Occ=0.000000D+00 E= 3.662546D+00 MO Center= 2.3D-01, 9.8D-02, 6.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.200396 2 O s 184 -3.743736 7 N s 159 3.180948 6 N s 188 -2.762690 7 N s 25 -2.666262 1 C dxy 126 -2.667918 5 O s 155 2.564802 6 N s 10 2.533315 1 C s 12 2.492512 1 C py 185 1.791042 7 N px Vector 168 Occ=0.000000D+00 E= 3.678514D+00 MO Center= -7.7D-02, -9.4D-02, 1.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.011783 7 N s 10 4.894590 1 C s 159 4.114938 6 N s 39 3.880391 2 O s 188 -3.709198 7 N s 126 -3.480794 5 O s 155 3.108446 6 N s 12 2.962966 1 C py 25 -2.505113 1 C dxy 185 2.173028 7 N px Vector 169 Occ=0.000000D+00 E= 3.704622D+00 MO Center= -2.2D-01, -2.2D-02, -6.9D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.382345 2 O s 10 -2.957696 1 C s 8 2.054283 1 C py 25 -1.899080 1 C dxy 97 -1.870630 4 C s 126 1.821922 5 O s 215 1.658118 9 H s 68 -1.603176 3 N s 95 -1.513621 4 C py 73 1.400410 3 N px Vector 170 Occ=0.000000D+00 E= 3.756332D+00 MO Center= -2.8D-01, -2.7D+00, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.209297 8 H pz 213 -0.710057 8 H pz 26 0.607152 1 C dxz 17 -0.315716 1 C pz 46 0.313207 2 O pz 191 0.308922 7 N pz 57 0.303773 2 O dyz 28 -0.285390 1 C dyz 20 -0.264940 1 C dxz 55 -0.259324 2 O dxz Vector 171 Occ=0.000000D+00 E= 3.786310D+00 MO Center= -4.6D-01, 3.8D-01, -5.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 0.843912 7 N s 115 0.833113 4 C dyz 220 0.817627 9 H pz 39 -0.691491 2 O s 67 0.652332 3 N pz 10 -0.622750 1 C s 154 0.612262 6 N pz 84 0.584099 3 N dxz 159 -0.586874 6 N s 12 -0.573094 1 C py Vector 172 Occ=0.000000D+00 E= 3.834377D+00 MO Center= -9.9D-02, -2.2D-02, 1.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.206277 3 N s 97 -5.515298 4 C s 99 5.301383 4 C py 155 4.759220 6 N s 69 4.635870 3 N px 126 -4.538512 5 O s 10 -4.182674 1 C s 72 3.755465 3 N s 156 -2.882287 6 N px 12 -2.541223 1 C py Vector 173 Occ=0.000000D+00 E= 3.930373D+00 MO Center= 3.2D-01, 3.6D-01, 2.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.603318 7 N s 97 2.938524 4 C s 39 -2.728729 2 O s 10 -2.127934 1 C s 12 -2.133343 1 C py 188 1.999383 7 N s 111 -1.883331 4 C dxx 226 -1.726564 10 H s 93 -1.693383 4 C s 112 -1.662453 4 C dxy Vector 174 Occ=0.000000D+00 E= 3.957021D+00 MO Center= 1.0D+00, -6.1D-02, 1.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.706700 4 C s 99 -1.233550 4 C py 155 -1.088604 6 N s 183 -1.083039 7 N pz 184 1.053329 7 N s 126 0.972272 5 O s 156 0.948889 6 N px 179 0.860445 7 N pz 157 0.842358 6 N py 225 -0.767080 10 H s Vector 175 Occ=0.000000D+00 E= 4.036428D+00 MO Center= -3.5D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.689898 3 N s 184 -3.150332 7 N s 155 2.975398 6 N s 99 2.314821 4 C py 11 2.056250 1 C px 12 -2.040881 1 C py 70 -1.960651 3 N py 69 1.846490 3 N px 188 -1.826998 7 N s 97 -1.643317 4 C s Vector 176 Occ=0.000000D+00 E= 4.051941D+00 MO Center= -9.2D-01, 1.0D-01, -8.3D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.385246 3 N pz 67 -1.231276 3 N pz 63 0.964855 3 N pz 68 0.690583 3 N s 220 0.667453 9 H pz 183 -0.561606 7 N pz 223 -0.495767 9 H pz 187 0.443266 7 N pz 13 -0.437200 1 C pz 179 0.431059 7 N pz Vector 177 Occ=0.000000D+00 E= 4.065283D+00 MO Center= 5.7D-02, -1.4D-01, 4.8D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.789645 1 C dxy 39 -2.002075 2 O s 226 -1.757090 10 H s 216 1.624152 9 H s 73 1.349654 3 N px 156 1.310001 6 N px 160 1.266960 6 N px 10 1.230609 1 C s 14 1.113291 1 C s 184 1.040254 7 N s Vector 178 Occ=0.000000D+00 E= 4.100963D+00 MO Center= 8.1D-01, 1.6D-01, 1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 -1.207630 6 N pz 68 1.196410 3 N s 154 1.112593 6 N pz 155 1.081898 6 N s 156 -0.929063 6 N px 12 -0.900027 1 C py 97 -0.868159 4 C s 183 -0.862539 7 N pz 150 -0.855765 6 N pz 98 -0.831835 4 C px Vector 179 Occ=0.000000D+00 E= 4.124870D+00 MO Center= 3.3D-01, 1.5D-01, 4.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.275646 7 N s 157 2.898042 6 N py 39 -2.441571 2 O s 98 -2.183155 4 C px 12 -2.066802 1 C py 70 -1.734570 3 N py 25 1.621962 1 C dxy 186 1.530363 7 N py 82 -1.232810 3 N dxx 188 1.200413 7 N s Vector 180 Occ=0.000000D+00 E= 4.174100D+00 MO Center= -4.6D-01, -9.9D-01, 6.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 3.778094 4 C py 68 3.755842 3 N s 184 -3.576251 7 N s 159 3.294778 6 N s 155 3.270620 6 N s 126 -3.099060 5 O s 97 -2.858993 4 C s 188 -2.623822 7 N s 72 1.975047 3 N s 11 1.915285 1 C px Vector 181 Occ=0.000000D+00 E= 4.218406D+00 MO Center= 4.7D-01, 1.7D-01, 7.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.892536 6 N s 68 3.313729 3 N s 184 2.267632 7 N s 93 -2.078088 4 C s 69 2.001767 3 N px 156 -1.978498 6 N px 114 -1.964713 4 C dyy 111 -1.943851 4 C dxx 101 1.860529 4 C s 159 -1.816283 6 N s Vector 182 Occ=0.000000D+00 E= 4.319590D+00 MO Center= -8.5D-03, -4.0D-01, 7.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.215378 3 N s 97 -3.674557 4 C s 69 2.957138 3 N px 70 -2.576830 3 N py 11 2.443920 1 C px 155 2.432584 6 N s 39 2.284436 2 O s 10 -2.251683 1 C s 72 2.022978 3 N s 98 -1.952366 4 C px Vector 183 Occ=0.000000D+00 E= 4.329763D+00 MO Center= -4.3D-01, 1.8D-01, -3.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.736601 4 C s 68 -4.061617 3 N s 114 3.180784 4 C dyy 156 3.115875 6 N px 69 -3.079779 3 N px 99 -2.754346 4 C py 155 -2.713320 6 N s 184 -2.202394 7 N s 11 1.945463 1 C px 39 1.691702 2 O s Vector 184 Occ=0.000000D+00 E= 4.867414D+00 MO Center= 5.1D-02, 3.4D-03, 4.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.346912 3 N dyz 167 0.933567 6 N dyz 86 -0.910124 3 N dyz 196 0.821880 7 N dyz 173 -0.784806 6 N dyz 202 -0.710948 7 N dyz 194 0.676480 7 N dxz 200 -0.450178 7 N dxz 13 -0.220047 1 C pz 129 -0.207717 5 O pz Vector 185 Occ=0.000000D+00 E= 4.901613D+00 MO Center= 1.0D+00, 9.9D-02, 1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.187553 6 N dxz 194 1.045481 7 N dxz 167 -0.964371 6 N dyz 171 -0.871582 6 N dxz 200 -0.713996 7 N dxz 173 0.643788 6 N dyz 196 0.552922 7 N dyz 26 -0.467997 1 C dxz 184 -0.449795 7 N s 187 0.362241 7 N pz Vector 186 Occ=0.000000D+00 E= 4.913970D+00 MO Center= 6.3D-01, -5.8D-01, 1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.768546 7 N s 6 -3.251820 1 C s 24 -2.637520 1 C dxx 27 -2.128007 1 C dyy 185 -2.049711 7 N px 181 -1.956727 7 N px 68 -1.771004 3 N s 7 -1.740660 1 C px 198 1.715989 7 N dxx 11 -1.535764 1 C px Vector 187 Occ=0.000000D+00 E= 4.950385D+00 MO Center= 6.7D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.619911 7 N dyz 202 -1.228393 7 N dyz 194 -0.793396 7 N dxz 80 -0.626648 3 N dyz 200 0.577794 7 N dxz 86 0.562451 3 N dyz 28 0.551577 1 C dyz 187 -0.463300 7 N pz 158 0.445290 6 N pz 78 -0.377937 3 N dxz Vector 188 Occ=0.000000D+00 E= 4.981062D+00 MO Center= 1.6D-02, 7.4D-02, 2.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.400992 1 C s 97 -3.266989 4 C s 155 2.659374 6 N s 184 -2.606546 7 N s 93 1.648779 4 C s 66 -1.409485 3 N py 95 -1.327275 4 C py 39 -1.254066 2 O s 186 -1.226700 7 N py 83 -1.217404 3 N dxy Vector 189 Occ=0.000000D+00 E= 4.994433D+00 MO Center= 3.4D-01, 3.3D-01, 5.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 1.316301 6 N dyz 10 1.133599 1 C s 173 -1.074733 6 N dyz 80 -1.026406 3 N dyz 86 0.872720 3 N dyz 165 0.664567 6 N dxz 97 -0.654076 4 C s 26 -0.626088 1 C dxz 171 -0.584999 6 N dxz 115 0.566983 4 C dyz Vector 190 Occ=0.000000D+00 E= 5.022997D+00 MO Center= -8.3D-01, -2.9D-02, -7.1D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.642435 3 N dxz 84 -1.483271 3 N dxz 28 0.638892 1 C dyz 115 -0.574709 4 C dyz 80 -0.549145 3 N dyz 38 -0.508967 2 O pz 86 0.496373 3 N dyz 42 0.469026 2 O pz 34 0.422105 2 O pz 129 0.368362 5 O pz Vector 191 Occ=0.000000D+00 E= 5.072141D+00 MO Center= 6.5D-01, 1.3D-02, 1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.362988 6 N dxz 171 -1.289923 6 N dxz 194 -1.077783 7 N dxz 200 1.072600 7 N dxz 26 0.736828 1 C dxz 80 0.563198 3 N dyz 86 -0.524106 3 N dyz 78 0.511389 3 N dxz 10 0.507873 1 C s 68 -0.442602 3 N s Vector 192 Occ=0.000000D+00 E= 5.091666D+00 MO Center= 1.7D-01, 3.6D-01, 2.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.258689 3 N s 184 3.897242 7 N s 97 -2.660367 4 C s 10 -2.433046 1 C s 188 -2.437890 7 N s 157 2.281509 6 N py 159 2.222401 6 N s 186 1.885809 7 N py 126 1.539516 5 O s 155 -1.396091 6 N s Vector 193 Occ=0.000000D+00 E= 5.109992D+00 MO Center= -8.6D-01, -1.7D+00, 8.3D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.401850 2 O pz 34 -1.136763 2 O pz 42 -0.891117 2 O pz 84 -0.776283 3 N dxz 78 0.771046 3 N dxz 46 0.434708 2 O pz 17 -0.408747 1 C pz 10 0.335380 1 C s 155 -0.317379 6 N s 13 0.306047 1 C pz Vector 194 Occ=0.000000D+00 E= 5.119613D+00 MO Center= -5.9D-02, 4.7D-01, -2.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.799111 1 C s 184 -2.695331 7 N s 155 -2.095348 6 N s 215 1.638638 9 H s 25 1.219429 1 C dxy 65 1.217355 3 N px 82 -1.053612 3 N dxx 185 0.949907 7 N px 97 0.943485 4 C s 98 0.860723 4 C px Vector 195 Occ=0.000000D+00 E= 5.154471D+00 MO Center= 6.6D-01, 1.4D-01, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.556741 3 N s 170 2.175560 6 N dxy 155 -2.031309 6 N s 157 -2.004878 6 N py 126 -1.775947 5 O s 101 -1.736567 4 C s 14 1.679570 1 C s 98 1.573946 4 C px 39 1.514540 2 O s 93 1.366640 4 C s Vector 196 Occ=0.000000D+00 E= 5.206066D+00 MO Center= -2.8D-01, 2.2D+00, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.488218 5 O pz 121 -1.203524 5 O pz 129 -0.886926 5 O pz 133 0.510674 5 O pz 104 -0.478117 4 C pz 171 0.461090 6 N dxz 165 -0.372854 6 N dxz 84 -0.369243 3 N dxz 78 0.305843 3 N dxz 115 -0.300631 4 C dyz Vector 197 Occ=0.000000D+00 E= 5.228304D+00 MO Center= 1.7D-01, 3.0D-02, 5.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.666408 7 N s 68 2.275519 3 N s 126 1.983125 5 O s 12 -1.943322 1 C py 170 -1.908070 6 N dxy 185 -1.815875 7 N px 83 -1.551928 3 N dxy 199 -1.513497 7 N dxy 6 -1.432882 1 C s 11 -1.390839 1 C px Vector 198 Occ=0.000000D+00 E= 5.277399D+00 MO Center= 7.1D-01, -2.0D-01, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.932261 6 N s 184 -5.848538 7 N s 186 -2.433602 7 N py 39 1.969765 2 O s 12 1.946829 1 C py 159 -1.857201 6 N s 11 1.700888 1 C px 199 1.602188 7 N dxy 193 -1.325649 7 N dxy 99 1.213803 4 C py Vector 199 Occ=0.000000D+00 E= 5.301089D+00 MO Center= -4.9D-01, -3.6D-02, -2.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.663319 6 N s 188 3.474852 7 N s 101 3.336300 4 C s 68 3.083160 3 N s 83 3.020179 3 N dxy 155 2.960948 6 N s 14 -2.880030 1 C s 99 2.175295 4 C py 93 -1.981300 4 C s 97 1.675630 4 C s Vector 200 Occ=0.000000D+00 E= 5.330302D+00 MO Center= 5.9D-01, 2.1D-01, 9.8D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.299392 6 N s 184 -2.125436 7 N s 99 1.896456 4 C py 126 -1.430596 5 O s 156 -1.259180 6 N px 130 -1.031763 5 O s 170 -0.982033 6 N dxy 98 -0.964779 4 C px 186 -0.955758 7 N py 112 0.949739 4 C dxy Vector 201 Occ=0.000000D+00 E= 5.396387D+00 MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.122323 1 C s 188 -2.098887 7 N s 159 1.617027 6 N s 216 -1.342874 9 H s 14 1.312941 1 C s 73 -1.270819 3 N px 160 -1.134700 6 N px 6 -1.126481 1 C s 24 -1.130879 1 C dxx 85 1.110129 3 N dyy Vector 202 Occ=0.000000D+00 E= 5.594500D+00 MO Center= 7.9D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.553985 7 N s 155 -3.777408 6 N s 159 2.960883 6 N s 25 2.665050 1 C dxy 188 -2.647883 7 N s 180 -1.907362 7 N s 97 -1.760995 4 C s 101 -1.711842 4 C s 225 1.679521 10 H s 203 -1.468640 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.761317D+00 MO Center= -3.0D-02, 1.9D-01, 9.7D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.623115 7 N s 159 -2.397207 6 N s 72 2.293743 3 N s 215 2.292241 9 H s 112 -2.206813 4 C dxy 65 1.729477 3 N px 152 1.616513 6 N px 225 -1.618196 10 H s 68 -1.415206 3 N s 69 1.352797 3 N px Vector 204 Occ=0.000000D+00 E= 5.793087D+00 MO Center= 2.3D-01, 1.2D-01, 5.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.187297 4 C s 114 -1.646963 4 C dyy 99 -1.465449 4 C py 126 1.437116 5 O s 156 1.384650 6 N px 12 1.348867 1 C py 82 1.213372 3 N dxx 226 -1.164661 10 H s 160 1.136048 6 N px 215 -1.132000 9 H s Vector 205 Occ=0.000000D+00 E= 5.801062D+00 MO Center= -2.5D-01, -7.2D-01, 6.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.452814 7 N s 112 2.344616 4 C dxy 68 -1.876979 3 N s 159 1.733220 6 N s 69 -1.711552 3 N px 10 1.643936 1 C s 72 -1.560946 3 N s 83 -1.492420 3 N dxy 12 1.475085 1 C py 25 1.467368 1 C dxy Vector 206 Occ=0.000000D+00 E= 5.964111D+00 MO Center= -2.0D-01, -6.0D-01, 6.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.478882 6 N s 27 -2.174295 1 C dyy 68 1.937693 3 N s 7 1.595930 1 C px 184 -1.438603 7 N s 11 1.418978 1 C px 112 1.422539 4 C dxy 114 -1.415229 4 C dyy 72 1.305374 3 N s 69 1.296745 3 N px Vector 207 Occ=0.000000D+00 E= 6.018566D+00 MO Center= -4.5D-02, 3.2D-01, 4.9D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.728708 3 N s 215 -3.650738 9 H s 225 3.140308 10 H s 155 -2.682571 6 N s 82 2.217040 3 N dxx 159 1.928395 6 N s 170 -1.908411 6 N dxy 72 -1.881456 3 N s 69 -1.690858 3 N px 156 -1.686614 6 N px Vector 208 Occ=0.000000D+00 E= 6.286746D+00 MO Center= -5.9D-01, -1.4D+00, 8.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.541546 1 C dxy 37 -2.001260 2 O py 8 -1.574538 1 C py 27 1.440826 1 C dyy 54 -1.362796 2 O dxy 7 -1.247002 1 C px 93 1.248296 4 C s 155 -1.242082 6 N s 101 -1.166581 4 C s 33 1.132187 2 O py Vector 209 Occ=0.000000D+00 E= 6.614197D+00 MO Center= -3.0D-01, 1.7D+00, -1.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.517262 4 C dyy 95 2.863531 4 C py 124 2.375721 5 O py 93 2.074927 4 C s 25 -1.783667 1 C dxy 143 -1.696775 5 O dyy 155 -1.693907 6 N s 126 -1.627824 5 O s 112 -1.511855 4 C dxy 128 1.477674 5 O py Vector 210 Occ=0.000000D+00 E= 6.841961D+00 MO Center= -4.3D-01, 1.7D+00, -2.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.699961 5 O dxz 142 -0.884598 5 O dxz 49 0.641577 2 O dxz 113 0.427562 4 C dxz 51 -0.393975 2 O dyz 138 0.395803 5 O dyz 55 -0.379538 2 O dxz 57 0.236993 2 O dyz 134 -0.232544 5 O dxx 144 -0.207274 5 O dyz Vector 211 Occ=0.000000D+00 E= 6.863496D+00 MO Center= -8.3D-01, -1.4D+00, 5.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.630421 2 O dxz 55 -0.987409 2 O dxz 136 -0.743334 5 O dxz 51 -0.610062 2 O dyz 142 0.398259 5 O dxz 57 0.383260 2 O dyz 26 0.350684 1 C dxz 28 -0.287573 1 C dyz 52 0.281052 2 O dzz 113 -0.248527 4 C dxz Vector 212 Occ=0.000000D+00 E= 6.910945D+00 MO Center= -3.3D-01, 2.3D+00, -2.5D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.419201 4 C dyy 126 -0.993599 5 O s 134 -0.931566 5 O dxx 95 0.879819 4 C py 139 0.871073 5 O dzz 112 -0.860667 4 C dxy 93 0.677340 4 C s 99 0.669646 4 C py 124 0.656002 5 O py 159 0.657104 6 N s Vector 213 Occ=0.000000D+00 E= 6.929979D+00 MO Center= -9.1D-01, -2.0D+00, 1.0D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.800966 2 O dyz 57 -1.216317 2 O dyz 49 0.775319 2 O dxz 28 -0.631370 1 C dyz 55 -0.511693 2 O dxz 26 -0.441685 1 C dxz 42 -0.342829 2 O pz 84 0.272882 3 N dxz 138 -0.191021 5 O dyz 136 0.187473 5 O dxz Vector 214 Occ=0.000000D+00 E= 7.086707D+00 MO Center= -3.4D-01, 2.3D+00, -2.5D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.904656 5 O dyz 144 -1.417104 5 O dyz 115 -0.990743 4 C dyz 129 0.530077 5 O pz 136 -0.323164 5 O dxz 135 -0.307347 5 O dxy 171 0.268972 6 N dxz 139 -0.251959 5 O dzz 142 0.242119 5 O dxz 84 -0.237687 3 N dxz Vector 215 Occ=0.000000D+00 E= 7.182163D+00 MO Center= -9.0D-01, -2.0D+00, 1.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.556684 2 O s 40 1.901071 2 O px 27 -1.664485 1 C dyy 205 -1.605743 8 H s 184 1.475245 7 N s 47 -1.073261 2 O dxx 25 1.037020 1 C dxy 6 -1.017437 1 C s 159 -0.998358 6 N s 58 -0.953176 2 O dzz Vector 216 Occ=0.000000D+00 E= 7.295138D+00 MO Center= -6.9D-01, -4.3D-01, -2.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.142787 2 O s 126 3.114155 5 O s 41 1.492573 2 O py 128 -1.451342 5 O py 159 -1.437550 6 N s 24 -1.372857 1 C dxx 111 -1.281218 4 C dxx 114 -1.272849 4 C dyy 6 -1.158721 1 C s 25 -1.122991 1 C dxy Vector 217 Occ=0.000000D+00 E= 7.309307D+00 MO Center= -3.3D-01, 2.4D+00, -2.5D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.670424 4 C dxy 135 -1.819842 5 O dxy 141 1.734743 5 O dxy 127 -1.009990 5 O px 184 -0.987822 7 N s 159 0.736896 6 N s 39 -0.673755 2 O s 151 0.673519 6 N s 64 -0.591932 3 N s 111 -0.588183 4 C dxx Vector 218 Occ=0.000000D+00 E= 7.362160D+00 MO Center= -6.0D-01, 2.4D-01, -7.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.959019 5 O s 39 5.465903 2 O s 99 2.747742 4 C py 114 2.669570 4 C dyy 12 2.568606 1 C py 128 2.541318 5 O py 184 -1.736086 7 N s 93 1.502197 4 C s 24 -1.478944 1 C dxx 6 -1.349740 1 C s Vector 219 Occ=0.000000D+00 E= 7.445477D+00 MO Center= -8.9D-01, -1.8D+00, 7.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.174643 7 N s 126 2.885922 5 O s 159 -2.718680 6 N s 101 2.584416 4 C s 41 -2.470440 2 O py 54 -2.278094 2 O dxy 11 -2.247203 1 C px 14 -2.223135 1 C s 184 2.090507 7 N s 48 1.977068 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.783136D+00 MO Center= -2.8D-01, -7.7D-01, 6.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.242280 1 C s 6 5.558631 1 C s 97 3.570354 4 C s 18 -3.076567 1 C dxx 23 -3.077578 1 C dzz 21 -3.042117 1 C dyy 24 -2.961957 1 C dxx 27 -2.926970 1 C dyy 29 -2.895222 1 C dzz 93 1.786582 4 C s Vector 221 Occ=0.000000D+00 E= 8.874514D+00 MO Center= -1.3D-01, 1.1D+00, -8.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.034748 4 C s 93 5.447033 4 C s 159 -3.577212 6 N s 114 -3.203727 4 C dyy 188 3.101639 7 N s 108 -3.054185 4 C dyy 110 -3.015436 4 C dzz 105 -2.984685 4 C dxx 116 -2.843323 4 C dzz 111 -2.788785 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273210D+01 MO Center= 1.0D+00, -2.3D-01, 1.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.222602 7 N s 155 -5.932661 6 N s 188 -5.053570 7 N s 180 4.952533 7 N s 159 4.476634 6 N s 151 -3.801523 6 N s 14 2.716688 1 C s 197 -2.520823 7 N dzz 192 -2.507055 7 N dxx 195 -2.448689 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281780D+01 MO Center= -9.8D-01, 1.7D-01, -1.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.738479 3 N s 64 6.415963 3 N s 81 -3.281142 3 N dzz 79 -3.235275 3 N dyy 76 -3.207200 3 N dxx 82 -3.059860 3 N dxx 85 -2.971178 3 N dyy 87 -2.828467 3 N dzz 72 -1.991419 3 N s 60 -1.886864 3 N s Vector 224 Occ=0.000000D+00 E= 1.288462D+01 MO Center= 1.0D+00, 4.3D-02, 1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.370096 6 N s 151 5.241831 6 N s 180 4.580824 7 N s 184 3.918331 7 N s 166 -2.564936 6 N dyy 168 -2.521516 6 N dzz 163 -2.479944 6 N dxx 172 -2.197549 6 N dyy 169 -2.129513 6 N dxx 195 -2.121316 7 N dyy Vector 225 Occ=0.000000D+00 E= 1.767298D+01 MO Center= -8.6D-01, -1.6D+00, 6.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.182070 2 O s 39 6.166923 2 O s 47 -3.117887 2 O dxx 50 -3.110041 2 O dyy 52 -3.125066 2 O dzz 122 2.791126 5 O s 56 -2.643755 2 O dyy 53 -2.612341 2 O dxx 58 -2.623015 2 O dzz 43 -2.599054 2 O s Vector 226 Occ=0.000000D+00 E= 1.777626D+01 MO Center= -4.1D-01, 1.9D+00, -2.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.986128 5 O s 122 6.945161 5 O s 39 -3.212643 2 O s 137 -3.131290 5 O dyy 134 -3.110137 5 O dxx 139 -3.116957 5 O dzz 99 -3.042297 4 C py 140 -2.779543 5 O dxx 145 -2.765437 5 O dzz 155 -2.707405 6 N s Vector 227 Occ=0.000000D+00 E= 3.579710D+01 MO Center= -1.0D-01, 1.2D+00, -9.1D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.422118 4 C s 93 5.107254 4 C s 89 -4.520548 4 C s 159 -4.002644 6 N s 111 -3.371592 4 C dxx 116 -3.359301 4 C dzz 114 -3.266477 4 C dyy 188 3.242981 7 N s 110 -2.848832 4 C dzz 105 -2.755550 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.588082D+01 MO Center= -2.9D-01, -8.9D-01, 7.7D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.864041 1 C s 6 5.271097 1 C s 2 -4.532227 1 C s 97 3.493231 4 C s 29 -3.336906 1 C dzz 27 -3.235523 1 C dyy 24 -3.166953 1 C dxx 23 -2.859983 1 C dzz 18 -2.740337 1 C dxx 21 -2.726965 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.025011D+01 MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.951407 7 N s 180 4.260181 7 N s 188 -3.744505 7 N s 176 -3.548508 7 N s 68 3.303834 3 N s 155 3.109218 6 N s 151 2.568387 6 N s 201 -2.209344 7 N dyy 203 -2.148809 7 N dzz 175 2.112184 7 N s Vector 230 Occ=0.000000D+00 E= 5.118303D+01 MO Center= 7.5D-01, 5.0D-02, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.253598 6 N s 184 -6.923810 7 N s 188 5.263661 7 N s 159 -4.877765 6 N s 68 3.993556 3 N s 147 -3.219051 6 N s 151 3.135048 6 N s 180 -2.749621 7 N s 176 2.660057 7 N s 14 -2.613210 1 C s Vector 231 Occ=0.000000D+00 E= 5.136901D+01 MO Center= -4.1D-01, 2.9D-01, -4.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.073797 3 N s 155 -4.483810 6 N s 64 4.099392 3 N s 159 4.030966 6 N s 60 -3.833962 3 N s 82 -2.911252 3 N dxx 72 -2.883523 3 N s 85 -2.724150 3 N dyy 151 -2.570744 6 N s 87 -2.540415 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.707412D+01 MO Center= -5.7D-01, 6.2D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.747077 5 O s 122 3.980993 5 O s 39 3.620612 2 O s 118 -3.376213 5 O s 35 3.352112 2 O s 31 -2.731695 2 O s 117 2.112818 5 O s 140 -1.990085 5 O dxx 145 -1.986498 5 O dzz 43 -1.972407 2 O s Vector 233 Occ=0.000000D+00 E= 6.741844D+01 MO Center= -7.0D-01, -3.5D-01, -3.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.865771 2 O s 126 -5.868986 5 O s 35 3.980387 2 O s 31 -3.403803 2 O s 184 -3.079932 7 N s 122 -3.046138 5 O s 118 2.744700 5 O s 99 2.721634 4 C py 155 2.564331 6 N s 30 2.118952 2 O s center of mass -------------- x = -0.19937185 y = 0.11195359 z = 0.02049355 moments of inertia (a.u.) ------------------ 795.593118019904 -71.451521877555 -24.693762601144 -71.451521877555 249.678154696221 66.120058783096 -24.693762601144 66.120058783096 1026.014042214924 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.048770 5.147958 5.147958 -10.344686 1 0 1 0 -1.303056 -2.758769 -2.758769 4.214483 1 0 0 1 0.110626 -0.547942 -0.547942 1.206510 2 2 0 0 -25.472763 -80.845480 -80.845480 136.218197 2 1 1 0 2.272267 -18.205627 -18.205627 38.683520 2 1 0 1 0.184698 -6.587594 -6.587594 13.359885 2 0 2 0 -33.145590 -221.554650 -221.554650 409.963711 2 0 1 1 0.482456 17.293034 17.293034 -34.103613 2 0 0 2 -30.186629 -17.639979 -17.639979 5.093329 Line search: step= 1.00 grad=-1.1D-05 hess= 3.0D-06 energy= -392.709144 mode=downhill new step= 1.87 predicted energy= -392.709146 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 24 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.29693569 -0.97366554 0.08377172 2 O 8.0000 -0.92732097 -2.14658900 0.11127844 3 N 7.0000 -1.00627633 0.17377848 -0.10872814 4 C 6.0000 -0.10078918 1.24481883 -0.09916518 5 O 8.0000 -0.33321964 2.41865939 -0.25366535 6 N 7.0000 1.08275616 0.60022308 0.12712947 7 N 7.0000 0.96257521 -0.77833720 0.22512751 8 H 1.0000 -0.26973862 -2.83420570 0.26424394 9 H 1.0000 -1.99777738 0.26116728 -0.23352482 10 H 1.0000 1.98573238 1.03439848 0.15118121 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.8160939012 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -10.3539457481 4.2225804163 1.2380469102 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 2424.8 Time prior to 1st pass: 2424.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7091384911 -6.96D+02 6.51D-05 5.19D-05 2431.7 d= 0,ls=0.0,diis 2 -392.7091459920 -7.50D-06 8.36D-06 1.55D-06 2438.7 d= 0,ls=0.0,diis 3 -392.7091462500 -2.58D-07 2.33D-06 8.96D-07 2445.6 Total DFT energy = -392.709146250028 One electron energy = -1134.729061107816 Coulomb energy = 489.029508528838 Exchange-Corr. energy = -49.825687572291 Nuclear repulsion energy = 302.816093901241 Numeric. integr. density = 51.999986554385 Total iterative time = 20.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970459D+01 MO Center= -9.3D-01, -2.1D+00, 1.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553998 2 O s 31 0.464392 2 O s 39 0.025293 2 O s Vector 2 Occ=2.000000D+00 E=-1.960199D+01 MO Center= -3.3D-01, 2.4D+00, -2.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553997 5 O s 118 0.464456 5 O s 126 0.029976 5 O s Vector 3 Occ=2.000000D+00 E=-1.482372D+01 MO Center= 1.1D+00, 6.0D-01, 1.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560329 6 N s 147 0.458878 6 N s 155 0.039756 6 N s Vector 4 Occ=2.000000D+00 E=-1.481972D+01 MO Center= -1.0D+00, 1.7D-01, -1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560311 3 N s 60 0.458887 3 N s 68 0.038256 3 N s Vector 5 Occ=2.000000D+00 E=-1.479213D+01 MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560345 7 N s 176 0.458861 7 N s 184 0.041124 7 N s 188 -0.029091 7 N s Vector 6 Occ=2.000000D+00 E=-1.069528D+01 MO Center= -3.0D-01, -9.7D-01, 8.4D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566483 1 C s 2 0.453217 1 C s 10 0.069998 1 C s 6 0.028081 1 C s Vector 7 Occ=2.000000D+00 E=-1.069094D+01 MO Center= -1.0D-01, 1.2D+00, -9.9D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566502 4 C s 89 0.453283 4 C s 97 0.068546 4 C s 93 0.026725 4 C s Vector 8 Occ=2.000000D+00 E=-1.260870D+00 MO Center= -4.7D-01, -1.4D+00, 9.8D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.405223 2 O s 39 0.250736 2 O s 6 0.211923 1 C s 64 0.153508 3 N s 180 0.142581 7 N s 31 -0.138351 2 O s 151 0.128564 6 N s 10 0.099496 1 C s 93 0.090509 4 C s 30 -0.089059 2 O s Vector 9 Occ=2.000000D+00 E=-1.209656D+00 MO Center= -1.1D-01, 1.4D-01, 1.2D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.273201 2 O s 151 -0.231791 6 N s 122 -0.222787 5 O s 93 -0.209312 4 C s 39 0.197650 2 O s 126 -0.172342 5 O s 64 -0.165913 3 N s 180 -0.131719 7 N s 97 -0.096559 4 C s 31 -0.093303 2 O s Vector 10 Occ=2.000000D+00 E=-1.147332D+00 MO Center= -3.0D-02, 1.2D+00, -9.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.397444 5 O s 126 0.264224 5 O s 180 -0.198364 7 N s 151 -0.163113 6 N s 118 -0.136874 5 O s 35 0.124579 2 O s 93 0.116199 4 C s 95 0.113572 4 C py 91 0.096350 4 C py 6 -0.089176 1 C s Vector 11 Occ=2.000000D+00 E=-1.047976D+00 MO Center= -3.4D-01, 1.2D-01, -2.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.419676 3 N s 151 -0.234487 6 N s 68 0.183945 3 N s 180 -0.173058 7 N s 60 -0.144150 3 N s 155 -0.124364 6 N s 184 -0.098557 7 N s 59 -0.092867 3 N s 147 0.082699 6 N s 7 -0.075078 1 C px Vector 12 Occ=2.000000D+00 E=-9.401911D-01 MO Center= 5.3D-01, 3.4D-03, 9.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.302108 6 N s 180 -0.297363 7 N s 6 -0.216646 1 C s 122 -0.139914 5 O s 155 0.139545 6 N s 93 0.135201 4 C s 184 -0.119220 7 N s 35 0.112556 2 O s 147 -0.101458 6 N s 176 0.100304 7 N s Vector 13 Occ=2.000000D+00 E=-7.760433D-01 MO Center= -2.0D-01, -3.7D-01, 4.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.214237 4 C s 37 -0.177769 2 O py 66 0.153114 3 N py 152 -0.141342 6 N px 6 -0.134572 1 C s 7 0.129571 1 C px 33 -0.119728 2 O py 225 -0.117775 10 H s 41 -0.116768 2 O py 151 -0.114672 6 N s Vector 14 Occ=2.000000D+00 E=-7.562484D-01 MO Center= -3.1D-01, -1.8D-01, 1.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.238975 1 C s 180 -0.168386 7 N s 65 0.155366 3 N px 93 0.149561 4 C s 37 0.144245 2 O py 215 -0.144800 9 H s 64 -0.138734 3 N s 152 -0.127700 6 N px 68 -0.115137 3 N s 153 0.113869 6 N py Vector 15 Occ=2.000000D+00 E=-6.631509D-01 MO Center= -2.9D-01, -4.2D-01, 3.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.197859 1 C py 66 -0.156441 3 N py 93 -0.150066 4 C s 182 0.147651 7 N py 153 -0.143639 6 N py 4 0.128231 1 C py 37 -0.127545 2 O py 65 0.128104 3 N px 126 0.124269 5 O s 215 -0.120780 9 H s Vector 16 Occ=2.000000D+00 E=-6.350858D-01 MO Center= -1.2D-01, -6.4D-01, 7.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.214590 2 O py 153 -0.162407 6 N py 66 0.147683 3 N py 33 0.144251 2 O py 41 0.143185 2 O py 205 -0.133369 8 H s 8 -0.125625 1 C py 93 0.114258 4 C s 94 -0.114267 4 C px 149 -0.106500 6 N py Vector 17 Occ=2.000000D+00 E=-5.988380D-01 MO Center= 6.4D-03, 3.5D-01, -6.3D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.212626 6 N px 65 0.196452 3 N px 94 -0.153701 4 C px 225 0.152136 10 H s 148 0.142438 6 N px 215 -0.138275 9 H s 61 0.130310 3 N px 156 0.113339 6 N px 224 0.104619 10 H s 90 -0.103051 4 C px Vector 18 Occ=2.000000D+00 E=-5.945412D-01 MO Center= -8.8D-02, -4.4D-02, 3.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.161738 1 C pz 67 0.156287 3 N pz 38 0.138883 2 O pz 154 0.135031 6 N pz 71 0.124011 3 N pz 183 0.123043 7 N pz 42 0.119357 2 O pz 94 -0.118248 4 C px 152 0.114530 6 N px 96 0.109249 4 C pz Vector 19 Occ=2.000000D+00 E=-5.333991D-01 MO Center= -5.0D-01, 7.3D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.264999 5 O s 124 0.250834 5 O py 36 0.224008 2 O px 122 0.205775 5 O s 120 0.177626 5 O py 40 0.174127 2 O px 95 -0.173951 4 C py 128 0.159511 5 O py 32 0.152753 2 O px 93 -0.146189 4 C s Vector 20 Occ=2.000000D+00 E=-5.119939D-01 MO Center= -4.1D-01, -4.7D-01, 1.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.300482 2 O pz 42 0.263229 2 O pz 34 0.200778 2 O pz 96 -0.182168 4 C pz 125 -0.148159 5 O pz 154 -0.132817 6 N pz 129 -0.126400 5 O pz 9 0.116436 1 C pz 92 -0.114862 4 C pz 158 -0.113039 6 N pz Vector 21 Occ=2.000000D+00 E=-5.111021D-01 MO Center= -4.5D-01, -2.5D-01, -8.3D-04, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.269780 2 O px 40 0.211398 2 O px 39 -0.199205 2 O s 124 -0.185979 5 O py 32 0.183834 2 O px 126 -0.154301 5 O s 122 -0.134389 5 O s 95 0.132621 4 C py 120 -0.132315 5 O py 35 -0.128464 2 O s Vector 22 Occ=2.000000D+00 E=-4.295537D-01 MO Center= 2.1D-01, 4.1D-01, 1.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.224820 5 O pz 183 -0.216987 7 N pz 129 0.190716 5 O pz 154 -0.183307 6 N pz 187 -0.178331 7 N pz 38 0.158638 2 O pz 158 -0.154309 6 N pz 121 0.150550 5 O pz 42 0.145707 2 O pz 179 -0.140212 7 N pz Vector 23 Occ=2.000000D+00 E=-4.259422D-01 MO Center= 7.9D-01, -3.1D-01, 1.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.253397 7 N s 181 0.252350 7 N px 185 0.213816 7 N px 184 0.212415 7 N s 177 0.177327 7 N px 182 -0.172752 7 N py 186 -0.152151 7 N py 6 -0.140891 1 C s 123 0.138625 5 O px 151 -0.129087 6 N s Vector 24 Occ=2.000000D+00 E=-3.942828D-01 MO Center= -5.3D-01, 1.0D-01, -4.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.323506 3 N pz 71 0.296256 3 N pz 63 0.207776 3 N pz 38 -0.174180 2 O pz 154 -0.174572 6 N pz 42 -0.163397 2 O pz 158 -0.159917 6 N pz 125 -0.133970 5 O pz 34 -0.116492 2 O pz 129 -0.115808 5 O pz Vector 25 Occ=2.000000D+00 E=-3.569398D-01 MO Center= -1.2D-01, 1.6D+00, -1.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.364447 5 O px 127 0.331425 5 O px 119 0.247394 5 O px 184 -0.146622 7 N s 159 -0.144968 6 N s 112 0.143892 4 C dxy 66 0.127614 3 N py 182 0.108083 7 N py 153 -0.093826 6 N py 152 0.089567 6 N px Vector 26 Occ=2.000000D+00 E=-2.906664D-01 MO Center= 3.1D-01, 2.9D-01, 4.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.245374 6 N pz 154 0.236620 6 N pz 183 -0.228501 7 N pz 187 -0.224776 7 N pz 125 -0.214938 5 O pz 129 -0.199480 5 O pz 9 -0.164525 1 C pz 13 -0.155982 1 C pz 150 0.154494 6 N pz 179 -0.150484 7 N pz Vector 27 Occ=0.000000D+00 E=-1.159406D-02 MO Center= -6.8D-01, -2.3D+00, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.844822 4 C s 207 -1.719728 8 H s 188 1.535758 7 N s 16 -1.478977 1 C py 14 -1.425297 1 C s 72 1.224954 3 N s 217 -0.969420 9 H s 103 -0.609458 4 C py 73 -0.458009 3 N px 227 -0.442377 10 H s Vector 28 Occ=0.000000D+00 E= 6.646792D-03 MO Center= 2.8D-01, -3.9D-01, 6.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.597584 8 H s 227 -1.487979 10 H s 217 -1.323768 9 H s 16 1.078230 1 C py 188 1.001380 7 N s 160 0.703375 6 N px 161 0.528008 6 N py 226 -0.524509 10 H s 73 -0.480879 3 N px 130 0.459468 5 O s Vector 29 Occ=0.000000D+00 E= 1.168856D-02 MO Center= 1.9D-01, 4.5D-01, -2.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.196312 9 H s 227 -2.180190 10 H s 188 1.984500 7 N s 14 -1.602327 1 C s 160 1.574953 6 N px 73 1.555665 3 N px 101 1.511689 4 C s 159 -1.492780 6 N s 16 -0.950265 1 C py 216 0.781795 9 H s Vector 30 Occ=0.000000D+00 E= 4.191394D-02 MO Center= -3.0D-01, -3.9D-01, 9.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.596951 1 C pz 104 0.972203 4 C pz 75 -0.727692 3 N pz 191 -0.442234 7 N pz 160 0.401155 6 N px 16 0.367532 1 C py 73 0.237106 3 N px 46 -0.234958 2 O pz 162 -0.231699 6 N pz 226 -0.232402 10 H s Vector 31 Occ=0.000000D+00 E= 5.161556D-02 MO Center= -8.2D-02, -4.0D-02, -2.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.387882 1 C s 101 5.032623 4 C s 72 -3.444866 3 N s 188 -3.176826 7 N s 97 1.916568 4 C s 10 1.874181 1 C s 217 -1.659217 9 H s 227 -1.586405 10 H s 73 -1.470545 3 N px 159 -1.462019 6 N s Vector 32 Occ=0.000000D+00 E= 5.991834D-02 MO Center= -1.2D+00, 8.7D-01, -1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.691543 4 C s 103 -3.707719 4 C py 16 -3.006985 1 C py 159 -2.676781 6 N s 72 -2.397281 3 N s 15 -2.302297 1 C px 130 2.151740 5 O s 43 -2.093141 2 O s 207 -1.936774 8 H s 10 1.469461 1 C s Vector 33 Occ=0.000000D+00 E= 6.228469D-02 MO Center= 3.9D-01, -3.6D-01, 1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.953662 7 N s 15 -4.338188 1 C px 159 -2.830955 6 N s 72 -2.240185 3 N s 16 2.084180 1 C py 101 1.817458 4 C s 102 1.724537 4 C px 217 -1.646045 9 H s 130 -1.560745 5 O s 207 1.291650 8 H s Vector 34 Occ=0.000000D+00 E= 7.021856D-02 MO Center= 2.0D-01, -4.1D-01, 8.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.673683 1 C pz 191 -0.560666 7 N pz 187 -0.374768 7 N pz 104 0.363528 4 C pz 162 0.343423 6 N pz 9 0.328403 1 C pz 101 -0.281345 4 C s 100 -0.270667 4 C pz 75 -0.254262 3 N pz 183 -0.243297 7 N pz Vector 35 Occ=0.000000D+00 E= 8.416431D-02 MO Center= -3.7D-01, 3.6D-01, -3.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.071025 1 C pz 104 -1.751773 4 C pz 191 -0.767024 7 N pz 160 -0.492797 6 N px 100 0.464370 4 C pz 162 0.426971 6 N pz 46 -0.387646 2 O pz 75 -0.367529 3 N pz 133 0.291286 5 O pz 226 0.278764 10 H s Vector 36 Occ=0.000000D+00 E= 9.172945D-02 MO Center= -2.7D-01, 9.6D-01, -9.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.847360 4 C pz 17 -0.920924 1 C pz 162 -0.744872 6 N pz 133 -0.657297 5 O pz 100 0.602367 4 C pz 75 -0.534120 3 N pz 191 0.496708 7 N pz 101 0.331722 4 C s 13 0.322774 1 C pz 96 0.288415 4 C pz Vector 37 Occ=0.000000D+00 E= 9.639865D-02 MO Center= 2.5D-02, -7.9D-01, 8.3D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.165867 7 N s 72 6.670192 3 N s 14 5.189555 1 C s 159 4.614014 6 N s 16 -4.504044 1 C py 101 -3.734454 4 C s 207 -3.728704 8 H s 103 3.478244 4 C py 43 -3.055036 2 O s 102 2.917610 4 C px Vector 38 Occ=0.000000D+00 E= 1.088977D-01 MO Center= -1.4D-01, 9.5D-01, -8.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.508518 6 N s 14 8.373281 1 C s 101 -7.783287 4 C s 102 -6.484072 4 C px 72 -3.407727 3 N s 227 3.114544 10 H s 103 3.056455 4 C py 217 -3.024659 9 H s 188 -2.683637 7 N s 15 -2.377478 1 C px Vector 39 Occ=0.000000D+00 E= 1.177926D-01 MO Center= 7.6D-02, -9.8D-01, 1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.171757 4 C s 14 -17.345987 1 C s 188 11.928135 7 N s 16 -10.590336 1 C py 159 -8.507885 6 N s 103 -7.787502 4 C py 207 -3.204791 8 H s 74 -2.798442 3 N py 190 2.722342 7 N py 161 2.613639 6 N py Vector 40 Occ=0.000000D+00 E= 1.366634D-01 MO Center= 1.2D-01, 1.6D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.703361 6 N s 188 -1.957941 7 N s 73 -1.636456 3 N px 16 1.457930 1 C py 101 -1.320074 4 C s 14 1.221778 1 C s 160 -1.206770 6 N px 161 -1.187786 6 N py 72 -1.165386 3 N s 75 1.046274 3 N pz Vector 41 Occ=0.000000D+00 E= 1.381492D-01 MO Center= -2.5D+00, 1.7D-01, -4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.616156 6 N s 14 9.124305 1 C s 16 7.285513 1 C py 101 -7.185572 4 C s 73 -6.319773 3 N px 188 -6.016589 7 N s 72 -4.981101 3 N s 217 -4.956522 9 H s 103 3.304145 4 C py 160 -3.245418 6 N px Vector 42 Occ=0.000000D+00 E= 1.440944D-01 MO Center= 1.1D+00, 5.0D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.317247 1 C s 188 7.196766 7 N s 159 -6.407589 6 N s 161 5.136127 6 N py 101 -4.377653 4 C s 190 3.672954 7 N py 160 3.550885 6 N px 227 -2.497746 10 H s 72 2.318131 3 N s 74 1.868187 3 N py Vector 43 Occ=0.000000D+00 E= 1.528009D-01 MO Center= 1.7D+00, 5.0D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.186466 7 N s 159 -6.869556 6 N s 160 -4.416471 6 N px 190 4.234877 7 N py 227 3.420455 10 H s 73 -3.354056 3 N px 101 -3.027980 4 C s 161 2.579982 6 N py 16 -1.914757 1 C py 97 -1.912530 4 C s Vector 44 Occ=0.000000D+00 E= 1.727124D-01 MO Center= -3.9D-01, -1.2D+00, 1.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.888522 4 C s 16 -12.243215 1 C py 14 -9.628690 1 C s 159 -6.675509 6 N s 10 5.284778 1 C s 103 -5.142276 4 C py 188 4.728322 7 N s 207 -4.045446 8 H s 190 3.708127 7 N py 160 -2.497884 6 N px Vector 45 Occ=0.000000D+00 E= 1.854986D-01 MO Center= 3.8D-01, -5.3D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -3.648411 4 C s 97 3.341989 4 C s 15 2.640595 1 C px 188 2.471656 7 N s 189 -2.407832 7 N px 103 2.334582 4 C py 160 2.127787 6 N px 190 2.010173 7 N py 43 1.970997 2 O s 72 1.975698 3 N s Vector 46 Occ=0.000000D+00 E= 2.001158D-01 MO Center= 8.5D-02, 3.6D-03, -9.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.918934 4 C s 159 -6.484031 6 N s 72 -6.132024 3 N s 16 -5.672490 1 C py 14 -4.798309 1 C s 97 4.348787 4 C s 103 -4.139610 4 C py 188 2.029299 7 N s 73 -1.769262 3 N px 190 1.570791 7 N py Vector 47 Occ=0.000000D+00 E= 2.009536D-01 MO Center= -1.7D-01, 3.7D-01, 9.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.740139 4 C s 72 -4.418204 3 N s 16 -4.336176 1 C py 159 -4.141095 6 N s 14 -3.740985 1 C s 103 -2.762772 4 C py 97 2.684159 4 C s 104 1.792311 4 C pz 75 -1.772223 3 N pz 162 -1.646654 6 N pz Vector 48 Occ=0.000000D+00 E= 2.078650D-01 MO Center= 6.5D-01, -8.0D-01, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.854590 7 N pz 162 -2.147073 6 N pz 17 -1.161123 1 C pz 75 0.853631 3 N pz 46 -0.688534 2 O pz 159 0.651068 6 N s 187 -0.588060 7 N pz 189 -0.454653 7 N px 104 0.407636 4 C pz 16 -0.370742 1 C py Vector 49 Occ=0.000000D+00 E= 2.179262D-01 MO Center= 1.3D-01, -1.1D+00, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.897571 1 C s 72 -8.870154 3 N s 16 6.048731 1 C py 188 -4.139255 7 N s 10 4.117079 1 C s 97 3.802649 4 C s 101 -3.446150 4 C s 206 2.990009 8 H s 159 -2.789163 6 N s 184 1.876058 7 N s Vector 50 Occ=0.000000D+00 E= 2.295004D-01 MO Center= -5.0D-01, 1.0D-01, -2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.163181 1 C s 74 5.379008 3 N py 16 5.348402 1 C py 15 -3.833224 1 C px 102 3.582006 4 C px 101 -3.155529 4 C s 190 -3.047158 7 N py 160 2.789279 6 N px 159 -2.444549 6 N s 161 -2.308600 6 N py Vector 51 Occ=0.000000D+00 E= 2.425857D-01 MO Center= -1.9D-01, -4.3D-01, 1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.480494 6 N s 101 -11.688139 4 C s 14 9.001349 1 C s 72 -8.279511 3 N s 16 7.427052 1 C py 190 -6.269140 7 N py 188 -4.823643 7 N s 74 4.293461 3 N py 15 -3.828441 1 C px 43 -3.621874 2 O s Vector 52 Occ=0.000000D+00 E= 2.482642D-01 MO Center= -1.2D-01, -9.4D-01, 7.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.419882 1 C s 16 7.980922 1 C py 101 -7.796191 4 C s 161 6.288661 6 N py 188 6.145811 7 N s 10 5.753325 1 C s 72 -5.538329 3 N s 159 -4.537839 6 N s 73 -2.972449 3 N px 97 2.760341 4 C s Vector 53 Occ=0.000000D+00 E= 2.506512D-01 MO Center= -6.3D-01, -1.2D+00, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.764647 1 C pz 46 -1.980944 2 O pz 14 1.692654 1 C s 191 -1.602983 7 N pz 101 -1.523150 4 C s 16 1.418162 1 C py 75 -1.305012 3 N pz 72 -0.997745 3 N s 159 0.798831 6 N s 10 0.772633 1 C s Vector 54 Occ=0.000000D+00 E= 2.702244D-01 MO Center= -3.1D-02, 2.4D-01, 3.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.690226 1 C s 159 6.167602 6 N s 188 -5.826691 7 N s 73 -4.632482 3 N px 216 -4.207701 9 H s 226 -3.888180 10 H s 10 3.680287 1 C s 74 3.459328 3 N py 101 -2.594480 4 C s 97 2.521617 4 C s Vector 55 Occ=0.000000D+00 E= 2.820726D-01 MO Center= -5.5D-02, 2.7D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -10.978717 7 N s 14 10.514661 1 C s 101 -9.046903 4 C s 226 4.423872 10 H s 74 4.319881 3 N py 160 -4.080890 6 N px 43 -3.999702 2 O s 73 3.983861 3 N px 216 3.726282 9 H s 161 -3.543461 6 N py Vector 56 Occ=0.000000D+00 E= 2.935791D-01 MO Center= 3.7D-02, -6.1D-02, 4.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.428521 7 N s 72 -12.339884 3 N s 161 8.882273 6 N py 159 -8.321467 6 N s 216 6.077405 9 H s 73 5.223461 3 N px 101 -5.150462 4 C s 190 5.073488 7 N py 102 -4.800046 4 C px 14 4.252656 1 C s Vector 57 Occ=0.000000D+00 E= 3.040741D-01 MO Center= -6.1D-01, -4.3D-01, 4.4D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.719075 6 N s 188 -7.018644 7 N s 72 5.955446 3 N s 101 -4.194252 4 C s 160 -3.438955 6 N px 16 -2.838630 1 C py 45 -2.675645 2 O py 206 -2.336356 8 H s 130 -2.283517 5 O s 189 2.156785 7 N px Vector 58 Occ=0.000000D+00 E= 3.187043D-01 MO Center= 4.8D-02, 4.7D-01, 9.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -16.826799 7 N s 159 15.546777 6 N s 190 -8.487940 7 N py 101 7.793594 4 C s 14 -6.449394 1 C s 206 -4.576482 8 H s 103 -4.134057 4 C py 43 3.963945 2 O s 161 -3.911227 6 N py 97 3.597591 4 C s Vector 59 Occ=0.000000D+00 E= 3.207439D-01 MO Center= -3.2D-01, 1.7D+00, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 4.103926 7 N s 159 -3.656545 6 N s 104 2.962579 4 C pz 133 -2.422603 5 O pz 17 -2.214177 1 C pz 190 2.040317 7 N py 162 -1.369796 6 N pz 101 -1.347654 4 C s 46 1.157101 2 O pz 14 1.108359 1 C s Vector 60 Occ=0.000000D+00 E= 3.355991D-01 MO Center= 2.9D-02, 9.6D-01, -6.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.852463 1 C s 101 -12.909368 4 C s 188 -7.647479 7 N s 72 6.044856 3 N s 73 5.815652 3 N px 103 5.384923 4 C py 16 5.199281 1 C py 97 -3.857635 4 C s 161 3.173438 6 N py 216 3.133804 9 H s Vector 61 Occ=0.000000D+00 E= 3.398078D-01 MO Center= -5.0D-02, 1.3D+00, -7.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 33.693381 6 N s 188 -31.428190 7 N s 14 17.398178 1 C s 101 -17.315972 4 C s 190 -9.632817 7 N py 103 8.577374 4 C py 161 -7.542733 6 N py 97 -6.109637 4 C s 16 5.745166 1 C py 73 4.491136 3 N px Vector 62 Occ=0.000000D+00 E= 3.494498D-01 MO Center= 3.2D-02, 1.1D+00, -6.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 21.385046 6 N s 188 -14.284000 7 N s 14 10.121259 1 C s 101 -10.002453 4 C s 160 -9.054768 6 N px 73 -7.745470 3 N px 161 -5.978186 6 N py 72 -5.767540 3 N s 103 5.637330 4 C py 16 4.821895 1 C py Vector 63 Occ=0.000000D+00 E= 3.645549D-01 MO Center= 1.8D-02, 3.5D-01, -7.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 29.411120 6 N s 188 -23.084173 7 N s 101 -20.797581 4 C s 14 18.329589 1 C s 16 15.631641 1 C py 72 -11.625145 3 N s 190 -10.859518 7 N py 161 -9.209050 6 N py 103 8.122419 4 C py 130 7.025827 5 O s Vector 64 Occ=0.000000D+00 E= 3.762425D-01 MO Center= -3.4D-01, -1.2D+00, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.687009 7 N s 43 -13.121859 2 O s 101 9.676101 4 C s 159 -9.074380 6 N s 16 -6.474987 1 C py 97 5.713643 4 C s 160 5.373842 6 N px 74 -3.977330 3 N py 161 3.983191 6 N py 14 -3.920274 1 C s Vector 65 Occ=0.000000D+00 E= 3.878010D-01 MO Center= 1.0D-02, -2.9D-01, 8.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.337971 4 C s 16 -9.101308 1 C py 160 -7.908727 6 N px 14 -6.641132 1 C s 188 6.657699 7 N s 159 -6.130334 6 N s 190 5.728672 7 N py 226 5.486887 10 H s 10 5.432959 1 C s 72 -5.442930 3 N s Vector 66 Occ=0.000000D+00 E= 4.034234D-01 MO Center= -6.4D-01, 1.2D+00, -1.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.055493 5 O s 188 -9.993985 7 N s 74 -6.473397 3 N py 161 -5.002347 6 N py 159 4.591456 6 N s 132 -4.282171 5 O py 97 -4.243611 4 C s 101 -3.316981 4 C s 190 -3.217142 7 N py 45 -3.066230 2 O py Vector 67 Occ=0.000000D+00 E= 4.763144D-01 MO Center= -4.6D-01, -6.9D-03, -2.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.875924 6 N s 101 -7.731074 4 C s 216 -6.569370 9 H s 73 -5.472277 3 N px 16 4.950482 1 C py 188 -4.792835 7 N s 130 4.254965 5 O s 14 4.017520 1 C s 12 3.434503 1 C py 43 3.091940 2 O s Vector 68 Occ=0.000000D+00 E= 5.056367D-01 MO Center= -3.5D-02, 3.1D-01, -1.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.171814 6 N s 188 -12.910173 7 N s 97 -11.454360 4 C s 101 -9.818493 4 C s 14 7.802525 1 C s 10 7.544834 1 C s 190 -5.383331 7 N py 130 4.331093 5 O s 74 3.909792 3 N py 226 -3.863207 10 H s Vector 69 Occ=0.000000D+00 E= 5.217154D-01 MO Center= -2.5D-01, -6.8D-01, 6.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.705800 6 N s 10 6.014263 1 C s 97 -4.845124 4 C s 188 -4.526912 7 N s 206 -3.391536 8 H s 16 -3.055203 1 C py 130 2.530570 5 O s 43 -2.473157 2 O s 190 -2.432375 7 N py 101 2.398783 4 C s Vector 70 Occ=0.000000D+00 E= 5.371978D-01 MO Center= -1.3D-01, -2.0D-02, -1.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.987083 4 C s 159 -4.190526 6 N s 72 -3.262854 3 N s 10 3.007450 1 C s 101 2.952072 4 C s 188 2.225889 7 N s 190 1.579613 7 N py 73 -1.506818 3 N px 93 -1.456276 4 C s 13 -1.348681 1 C pz Vector 71 Occ=0.000000D+00 E= 5.600804D-01 MO Center= 2.7D-02, -7.0D-01, 2.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 19.283720 1 C s 97 12.085518 4 C s 14 5.941313 1 C s 101 5.551581 4 C s 188 -5.267858 7 N s 6 -5.015567 1 C s 72 -4.809922 3 N s 43 -4.492463 2 O s 73 -4.386152 3 N px 184 -4.204254 7 N s Vector 72 Occ=0.000000D+00 E= 5.797645D-01 MO Center= -3.3D-01, -1.4D+00, 1.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -12.736612 3 N s 10 11.954639 1 C s 14 9.563192 1 C s 68 -6.140502 3 N s 16 5.821469 1 C py 206 5.616182 8 H s 74 4.700741 3 N py 12 4.551843 1 C py 97 4.129749 4 C s 216 3.669761 9 H s Vector 73 Occ=0.000000D+00 E= 6.010075D-01 MO Center= -2.9D-01, 8.5D-02, -9.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.169570 7 N s 159 -2.111735 6 N s 14 -1.871882 1 C s 10 -1.803864 1 C s 100 -1.762144 4 C pz 13 1.382031 1 C pz 190 1.318097 7 N py 130 -1.289342 5 O s 72 1.246912 3 N s 101 1.240665 4 C s Vector 74 Occ=0.000000D+00 E= 6.081053D-01 MO Center= 5.7D-01, -2.4D-02, 1.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.208798 7 N s 72 8.966941 3 N s 68 6.946749 3 N s 14 -6.748553 1 C s 16 -5.594548 1 C py 99 5.391244 4 C py 159 -5.195242 6 N s 190 5.096631 7 N py 130 -5.023285 5 O s 101 4.671812 4 C s Vector 75 Occ=0.000000D+00 E= 6.293808D-01 MO Center= -1.8D-01, -6.9D-01, -2.2D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.624373 4 C s 10 -3.304206 1 C s 188 2.880274 7 N s 159 -2.537611 6 N s 99 -2.219821 4 C py 43 1.944843 2 O s 160 1.830458 6 N px 155 -1.711052 6 N s 68 -1.695018 3 N s 72 -1.507045 3 N s Vector 76 Occ=0.000000D+00 E= 6.318385D-01 MO Center= -1.4D-02, -3.2D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.325921 4 C s 159 -9.736113 6 N s 188 8.892288 7 N s 10 -7.971465 1 C s 99 -5.579994 4 C py 43 5.427698 2 O s 160 5.149571 6 N px 155 -4.761451 6 N s 93 -4.322070 4 C s 72 -4.167867 3 N s Vector 77 Occ=0.000000D+00 E= 6.598688D-01 MO Center= -2.4D-01, 9.4D-01, -1.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.291441 6 N s 216 7.510835 9 H s 72 -6.426961 3 N s 73 5.924013 3 N px 226 -5.807515 10 H s 102 -5.616359 4 C px 101 -4.789247 4 C s 161 4.509188 6 N py 97 -4.414078 4 C s 98 -4.236321 4 C px Vector 78 Occ=0.000000D+00 E= 6.630816D-01 MO Center= 7.5D-02, -2.5D-01, 4.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.834564 4 C s 11 -6.178554 1 C px 72 -5.675952 3 N s 184 4.958804 7 N s 43 -3.092926 2 O s 188 3.091784 7 N s 93 -2.829684 4 C s 39 -2.707624 2 O s 189 -2.535849 7 N px 98 2.436352 4 C px Vector 79 Occ=0.000000D+00 E= 6.933713D-01 MO Center= -1.8D-01, -5.6D-01, 8.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 -1.380495 4 C pz 159 -1.308778 6 N s 72 1.274867 3 N s 26 0.915619 1 C dxz 97 -0.840771 4 C s 162 0.808762 6 N pz 75 0.784813 3 N pz 14 -0.773165 1 C s 104 -0.754835 4 C pz 213 0.697090 8 H pz Vector 80 Occ=0.000000D+00 E= 7.228135D-01 MO Center= -5.8D-01, 4.7D-01, -6.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.597657 3 N s 155 -5.542481 6 N s 101 -4.744342 4 C s 73 4.586893 3 N px 12 -4.478238 1 C py 69 3.670178 3 N px 98 3.484851 4 C px 184 -3.483477 7 N s 159 -3.239327 6 N s 10 -3.209580 1 C s Vector 81 Occ=0.000000D+00 E= 7.267253D-01 MO Center= 1.9D-01, 5.3D-01, 4.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.128989 1 C py 14 -1.110334 1 C s 159 1.032526 6 N s 101 1.012467 4 C s 113 0.885740 4 C dxz 162 0.871050 6 N pz 43 0.836953 2 O s 190 -0.833538 7 N py 160 0.730337 6 N px 184 -0.685352 7 N s Vector 82 Occ=0.000000D+00 E= 7.323586D-01 MO Center= -2.2D-02, -5.2D-01, 6.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.995680 1 C s 101 -9.550532 4 C s 99 -6.687505 4 C py 72 -5.341112 3 N s 184 4.867621 7 N s 130 4.397579 5 O s 16 3.793894 1 C py 12 -3.060954 1 C py 161 2.945068 6 N py 70 -2.784152 3 N py Vector 83 Occ=0.000000D+00 E= 7.348304D-01 MO Center= -2.6D-01, 1.3D+00, -1.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.256135 4 C s 101 8.639435 4 C s 130 -6.824721 5 O s 10 5.105127 1 C s 98 -5.089377 4 C px 14 -4.974360 1 C s 99 4.748744 4 C py 16 -3.883342 1 C py 160 -3.811148 6 N px 132 3.454418 5 O py Vector 84 Occ=0.000000D+00 E= 7.740712D-01 MO Center= -2.4D-02, 6.0D-01, 3.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 1.928488 6 N s 68 -1.064929 3 N s 160 -1.022614 6 N px 113 -0.957888 4 C dxz 75 -0.857814 3 N pz 98 -0.783973 4 C px 155 -0.785449 6 N s 188 0.719735 7 N s 11 -0.677303 1 C px 101 -0.677007 4 C s Vector 85 Occ=0.000000D+00 E= 7.755971D-01 MO Center= 5.6D-01, 5.7D-02, 3.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.184075 6 N s 155 -6.792241 6 N s 101 -5.053026 4 C s 68 -4.507237 3 N s 160 -3.726475 6 N px 11 -3.620091 1 C px 73 -3.471410 3 N px 72 -3.420086 3 N s 188 3.335576 7 N s 98 -2.580615 4 C px Vector 86 Occ=0.000000D+00 E= 8.227723D-01 MO Center= 6.2D-01, 1.9D-01, 9.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.471016 4 C s 188 9.914647 7 N s 159 -8.587886 6 N s 10 7.764870 1 C s 68 -6.112619 3 N s 43 -6.051388 2 O s 161 5.313177 6 N py 226 -4.696031 10 H s 160 4.635224 6 N px 156 3.613012 6 N px Vector 87 Occ=0.000000D+00 E= 8.315572D-01 MO Center= 2.5D-01, -1.5D-01, 1.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -1.691177 3 N s 10 1.544739 1 C s 97 1.549713 4 C s 159 -1.374347 6 N s 188 1.265757 7 N s 162 1.210108 6 N pz 187 1.189486 7 N pz 191 -1.083262 7 N pz 71 -0.987419 3 N pz 161 0.964682 6 N py Vector 88 Occ=0.000000D+00 E= 8.374536D-01 MO Center= -2.7D-01, -2.3D-02, -2.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.533203 3 N s 72 -10.610233 3 N s 188 8.754034 7 N s 184 -7.249645 7 N s 73 -4.898525 3 N px 155 -4.442489 6 N s 160 -4.037795 6 N px 64 -3.557388 3 N s 226 3.469332 10 H s 159 -3.436779 6 N s Vector 89 Occ=0.000000D+00 E= 8.463604D-01 MO Center= 6.9D-01, -4.5D-01, 1.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.676933 6 N s 188 -18.171096 7 N s 14 10.520478 1 C s 10 9.382956 1 C s 101 -9.202458 4 C s 160 -6.759752 6 N px 155 -6.284499 6 N s 73 -4.665765 3 N px 72 -3.775610 3 N s 161 -3.535595 6 N py Vector 90 Occ=0.000000D+00 E= 8.577897D-01 MO Center= 4.8D-01, -2.0D-01, 2.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -9.069567 7 N s 159 8.853710 6 N s 101 -5.607202 4 C s 14 4.705041 1 C s 68 4.005324 3 N s 97 -3.878441 4 C s 184 3.064714 7 N s 155 -2.664527 6 N s 161 -2.278025 6 N py 10 -2.094362 1 C s Vector 91 Occ=0.000000D+00 E= 8.627551D-01 MO Center= -2.9D-01, -4.6D-01, 1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.025377 7 N s 10 7.457379 1 C s 101 7.302458 4 C s 68 -7.029448 3 N s 184 -6.943154 7 N s 14 -6.168796 1 C s 159 -5.619752 6 N s 73 -5.484961 3 N px 12 4.448486 1 C py 16 -4.229660 1 C py Vector 92 Occ=0.000000D+00 E= 8.701678D-01 MO Center= -3.2D-01, -9.2D-01, 8.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.090144 1 C dxz 213 -0.731739 8 H pz 184 0.690874 7 N s 188 -0.650631 7 N s 71 -0.612137 3 N pz 191 0.591356 7 N pz 159 0.573370 6 N s 162 -0.567052 6 N pz 17 -0.545910 1 C pz 223 0.536432 9 H pz Vector 93 Occ=0.000000D+00 E= 9.229127D-01 MO Center= 1.8D-01, -4.4D-01, 1.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 14.268377 6 N s 159 -10.551101 6 N s 101 9.039579 4 C s 16 -7.569463 1 C py 14 -7.404305 1 C s 43 -7.423239 2 O s 188 6.050855 7 N s 97 -5.892169 4 C s 184 -5.462703 7 N s 72 5.068450 3 N s Vector 94 Occ=0.000000D+00 E= 9.497373D-01 MO Center= -4.1D-01, -1.1D-01, -5.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.360747 7 N s 10 -9.226500 1 C s 11 -6.991241 1 C px 155 -6.435908 6 N s 68 6.054058 3 N s 12 -5.757841 1 C py 43 -5.664515 2 O s 188 -4.662833 7 N s 185 -4.356017 7 N px 97 -4.236654 4 C s Vector 95 Occ=0.000000D+00 E= 9.555075D-01 MO Center= 3.1D-01, -2.1D-01, 1.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.995115 7 N s 159 2.924498 6 N s 184 2.414289 7 N s 155 -1.646081 6 N s 158 -1.446566 6 N pz 71 1.391395 3 N pz 187 1.385553 7 N pz 161 -1.246986 6 N py 130 1.215115 5 O s 99 -1.155920 4 C py Vector 96 Occ=0.000000D+00 E= 9.708915D-01 MO Center= 6.5D-01, -1.4D-01, 1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.967628 6 N s 188 -17.891796 7 N s 155 -10.746868 6 N s 10 7.951202 1 C s 99 -7.707776 4 C py 14 7.348669 1 C s 101 -6.860723 4 C s 190 -6.706191 7 N py 130 6.476877 5 O s 68 -6.058780 3 N s Vector 97 Occ=0.000000D+00 E= 1.008195D+00 MO Center= -3.5D-01, -7.7D-01, 6.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.449070 7 N s 10 7.185896 1 C s 69 -5.639139 3 N px 97 5.269203 4 C s 68 -4.445481 3 N s 99 -4.097804 4 C py 39 -3.444047 2 O s 155 -3.203832 6 N s 159 -3.194832 6 N s 11 3.108724 1 C px Vector 98 Occ=0.000000D+00 E= 1.031209D+00 MO Center= -3.7D-02, 2.1D-01, 1.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.338159 1 C dyz 71 -1.185627 3 N pz 158 -1.106482 6 N pz 115 0.792763 4 C dyz 156 0.669214 6 N px 100 0.644956 4 C pz 13 0.577003 1 C pz 187 0.579653 7 N pz 223 0.476880 9 H pz 191 -0.448718 7 N pz Vector 99 Occ=0.000000D+00 E= 1.064137D+00 MO Center= 1.9D-02, 1.2D-01, 2.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.612148 2 O s 101 -5.318522 4 C s 97 -4.563233 4 C s 126 -4.570257 5 O s 99 4.452343 4 C py 39 -4.345947 2 O s 16 3.485413 1 C py 155 3.169014 6 N s 93 3.118528 4 C s 14 3.054784 1 C s Vector 100 Occ=0.000000D+00 E= 1.071840D+00 MO Center= -9.4D-02, 5.0D-01, -5.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 6.008370 5 O s 99 -5.837877 4 C py 43 5.375935 2 O s 126 3.256285 5 O s 188 -3.244004 7 N s 128 -3.034216 5 O py 160 2.749506 6 N px 68 -2.702859 3 N s 12 2.540600 1 C py 226 -2.423874 10 H s Vector 101 Occ=0.000000D+00 E= 1.092334D+00 MO Center= -4.6D-01, -3.4D-02, 1.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.748515 7 N s 188 3.926683 7 N s 159 -3.259540 6 N s 11 -2.971753 1 C px 101 2.572373 4 C s 156 2.532575 6 N px 97 2.473823 4 C s 68 -2.342922 3 N s 43 -2.084293 2 O s 185 -2.016540 7 N px Vector 102 Occ=0.000000D+00 E= 1.099229D+00 MO Center= -6.0D-01, -5.1D-01, -5.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.592247 7 N s 184 7.668907 7 N s 101 7.073890 4 C s 159 -7.107352 6 N s 14 -5.184298 1 C s 43 -5.196398 2 O s 11 -5.104294 1 C px 16 -4.740302 1 C py 68 -4.414858 3 N s 97 4.354071 4 C s Vector 103 Occ=0.000000D+00 E= 1.113151D+00 MO Center= -5.2D-01, -5.1D-01, 1.9D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.897725 7 N s 10 -6.911772 1 C s 101 -5.555551 4 C s 14 4.583552 1 C s 69 4.479915 3 N px 97 4.473429 4 C s 16 4.028172 1 C py 188 -3.334292 7 N s 103 2.849585 4 C py 185 -2.701932 7 N px Vector 104 Occ=0.000000D+00 E= 1.152008D+00 MO Center= -7.5D-01, -1.3D+00, 7.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.863369 2 O pz 71 1.371485 3 N pz 17 1.216022 1 C pz 46 -1.163508 2 O pz 115 0.966230 4 C dyz 100 -0.802901 4 C pz 26 0.784319 1 C dxz 38 -0.631942 2 O pz 133 0.580576 5 O pz 158 0.574210 6 N pz Vector 105 Occ=0.000000D+00 E= 1.182026D+00 MO Center= -4.8D-01, 7.2D-01, -9.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.274844 2 O s 184 -6.478371 7 N s 11 4.666616 1 C px 126 4.215768 5 O s 130 -3.656372 5 O s 12 3.313412 1 C py 14 2.233016 1 C s 155 2.195767 6 N s 72 2.163622 3 N s 226 -2.071751 10 H s Vector 106 Occ=0.000000D+00 E= 1.201255D+00 MO Center= -3.6D-01, -1.4D-01, -2.8D-04, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.366451 4 C s 68 -12.959237 3 N s 155 -8.842484 6 N s 184 8.220768 7 N s 11 -6.558484 1 C px 99 -5.666658 4 C py 72 -5.556310 3 N s 69 -4.971689 3 N px 156 4.360871 6 N px 12 3.339052 1 C py Vector 107 Occ=0.000000D+00 E= 1.218118D+00 MO Center= -1.4D-01, 1.2D+00, 5.2D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.363428 1 C s 68 -2.160812 3 N s 97 2.169442 4 C s 157 -2.099535 6 N py 184 -1.860777 7 N s 12 1.556985 1 C py 129 1.427741 5 O pz 6 -1.415383 1 C s 74 1.355505 3 N py 14 1.258701 1 C s Vector 108 Occ=0.000000D+00 E= 1.224483D+00 MO Center= -1.1D-01, 8.5D-01, -2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.066378 1 C s 68 -2.984103 3 N s 188 -2.243110 7 N s 157 -2.209455 6 N py 6 -2.006612 1 C s 29 -1.970271 1 C dzz 12 1.859569 1 C py 74 1.860300 3 N py 97 1.836319 4 C s 184 -1.831714 7 N s Vector 109 Occ=0.000000D+00 E= 1.248364D+00 MO Center= 1.3D-01, 1.2D+00, -4.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.890192 7 N s 157 -2.534643 6 N py 14 -2.425316 1 C s 101 2.428153 4 C s 184 -2.423067 7 N s 126 -2.203857 5 O s 68 2.155263 3 N s 97 1.907025 4 C s 99 1.809944 4 C py 39 1.639639 2 O s Vector 110 Occ=0.000000D+00 E= 1.257989D+00 MO Center= 6.8D-03, 8.4D-01, -7.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.372817 4 C s 101 2.707694 4 C s 10 2.491201 1 C s 72 -2.423947 3 N s 157 -2.219110 6 N py 126 -2.187523 5 O s 188 2.107310 7 N s 127 -1.723415 5 O px 39 1.639266 2 O s 12 1.571279 1 C py Vector 111 Occ=0.000000D+00 E= 1.307459D+00 MO Center= -5.5D-01, -1.0D-01, -2.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.886617 2 O s 126 -9.607752 5 O s 159 -8.941934 6 N s 12 8.157725 1 C py 97 7.792826 4 C s 188 7.400622 7 N s 184 -6.955031 7 N s 11 6.003232 1 C px 10 -5.869584 1 C s 155 5.429111 6 N s Vector 112 Occ=0.000000D+00 E= 1.332248D+00 MO Center= -5.0D-02, -8.4D-02, 6.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -12.703565 4 C s 10 12.572865 1 C s 12 8.826470 1 C py 159 8.754581 6 N s 188 -7.819819 7 N s 39 6.570988 2 O s 68 -6.323855 3 N s 70 5.021492 3 N py 72 -4.595958 3 N s 157 4.517842 6 N py Vector 113 Occ=0.000000D+00 E= 1.366271D+00 MO Center= 6.8D-02, 3.3D-02, 1.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.790380 7 N s 157 4.148288 6 N py 12 -3.357496 1 C py 98 -3.193715 4 C px 70 -3.062668 3 N py 99 -2.847797 4 C py 10 2.645750 1 C s 126 2.554814 5 O s 43 -2.441831 2 O s 97 2.360992 4 C s Vector 114 Occ=0.000000D+00 E= 1.374565D+00 MO Center= 2.7D-01, 4.4D-02, 8.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.625675 7 N s 157 5.661241 6 N py 98 -4.365274 4 C px 12 -4.064675 1 C py 10 3.759921 1 C s 159 3.476678 6 N s 126 3.208735 5 O s 70 -3.027291 3 N py 99 -2.967584 4 C py 186 2.805364 7 N py Vector 115 Occ=0.000000D+00 E= 1.417206D+00 MO Center= -2.2D-01, -1.5D+00, 1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.288892 1 C s 39 6.883668 2 O s 97 6.127405 4 C s 6 -4.828591 1 C s 11 4.202722 1 C px 184 -4.201917 7 N s 101 3.938079 4 C s 27 -3.842673 1 C dyy 24 -3.357959 1 C dxx 29 -3.063409 1 C dzz Vector 116 Occ=0.000000D+00 E= 1.435228D+00 MO Center= -2.9D-01, -1.6D-01, -8.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.090681 1 C s 99 3.068870 4 C py 126 -2.841056 5 O s 86 -1.686551 3 N dyz 130 -1.443175 5 O s 43 -1.353351 2 O s 216 -1.348053 9 H s 70 1.334119 3 N py 26 1.316311 1 C dxz 68 1.315988 3 N s Vector 117 Occ=0.000000D+00 E= 1.438247D+00 MO Center= 1.6D-01, 6.7D-01, 5.0D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 11.593747 4 C py 10 9.931252 1 C s 126 -9.651057 5 O s 97 7.613633 4 C s 155 6.796228 6 N s 68 6.217113 3 N s 130 -6.186766 5 O s 69 4.921894 3 N px 184 -4.448552 7 N s 101 3.646313 4 C s Vector 118 Occ=0.000000D+00 E= 1.448666D+00 MO Center= -7.7D-01, 3.5D-01, -5.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.429945 1 C s 216 -6.057836 9 H s 73 -4.348387 3 N px 226 4.102733 10 H s 72 3.843320 3 N s 68 3.592864 3 N s 99 3.080503 4 C py 160 -2.982006 6 N px 98 2.913277 4 C px 159 -2.868934 6 N s Vector 119 Occ=0.000000D+00 E= 1.509006D+00 MO Center= -2.6D-01, 3.5D-01, -2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.159108 5 O s 184 8.427581 7 N s 155 -7.858348 6 N s 99 -7.753552 4 C py 159 -6.101909 6 N s 157 3.313361 6 N py 12 -3.178312 1 C py 98 3.119785 4 C px 11 -2.800766 1 C px 128 -2.701827 5 O py Vector 120 Occ=0.000000D+00 E= 1.528033D+00 MO Center= 3.4D-02, -1.4D-01, 6.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.177022 4 C s 156 -4.649597 6 N px 101 4.089977 4 C s 10 3.931840 1 C s 93 -3.859968 4 C s 98 -3.743512 4 C px 72 -3.535920 3 N s 111 -3.116307 4 C dxx 114 -3.128136 4 C dyy 130 -3.034747 5 O s Vector 121 Occ=0.000000D+00 E= 1.560859D+00 MO Center= -1.3D-01, 5.5D-01, 4.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.121363 6 N s 126 6.647485 5 O s 101 5.933875 4 C s 70 5.800068 3 N py 97 5.214326 4 C s 188 5.073407 7 N s 93 -4.815790 4 C s 11 -4.662557 1 C px 39 -4.246744 2 O s 111 -3.974012 4 C dxx Vector 122 Occ=0.000000D+00 E= 1.571247D+00 MO Center= -3.8D-01, 3.1D-01, -5.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -4.256614 6 N s 126 4.159978 5 O s 70 3.484275 3 N py 97 3.344423 4 C s 188 3.303295 7 N s 101 3.170407 4 C s 14 -2.786355 1 C s 99 -2.624003 4 C py 93 -2.414978 4 C s 98 2.361520 4 C px Vector 123 Occ=0.000000D+00 E= 1.580602D+00 MO Center= -1.0D-01, -3.7D-01, 3.6D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.041642 4 C s 68 -11.323941 3 N s 10 9.840117 1 C s 99 -9.610791 4 C py 72 -9.011222 3 N s 69 -7.370343 3 N px 155 -6.908776 6 N s 156 5.966564 6 N px 14 4.810024 1 C s 126 4.810569 5 O s Vector 124 Occ=0.000000D+00 E= 1.587022D+00 MO Center= 1.0D-01, -2.2D-01, 7.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.895803 4 C s 10 6.256307 1 C s 68 -5.467038 3 N s 72 -4.529437 3 N s 99 -3.489196 4 C py 69 -3.292191 3 N px 14 2.614385 1 C s 73 -1.918618 3 N px 24 -1.903744 1 C dxx 156 1.600055 6 N px Vector 125 Occ=0.000000D+00 E= 1.599688D+00 MO Center= 2.4D-01, 4.0D-01, -1.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.090925 4 C s 99 -8.614640 4 C py 126 7.696390 5 O s 156 7.426396 6 N px 155 -7.340027 6 N s 188 6.696111 7 N s 159 -6.593352 6 N s 10 -5.583943 1 C s 225 -5.355836 10 H s 160 5.206507 6 N px Vector 126 Occ=0.000000D+00 E= 1.647131D+00 MO Center= 7.6D-02, -1.5D-02, 5.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.960944 3 N s 155 -6.352383 6 N s 184 -5.693632 7 N s 69 4.937229 3 N px 156 4.078245 6 N px 11 4.042592 1 C px 126 -3.430213 5 O s 101 -3.372714 4 C s 215 2.968371 9 H s 64 -2.906161 3 N s Vector 127 Occ=0.000000D+00 E= 1.716898D+00 MO Center= 6.4D-01, 1.1D-01, 1.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 1.582632 7 N dyz 173 1.494699 6 N dyz 171 1.373160 6 N dxz 187 1.275615 7 N pz 155 1.106071 6 N s 158 -1.025697 6 N pz 99 0.885049 4 C py 200 -0.855057 7 N dxz 97 -0.686715 4 C s 157 -0.684216 6 N py Vector 128 Occ=0.000000D+00 E= 1.747582D+00 MO Center= -1.4D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.496470 3 N s 12 -6.549718 1 C py 69 5.747374 3 N px 10 -4.368937 1 C s 39 -4.223272 2 O s 184 4.001761 7 N s 72 3.720722 3 N s 156 -3.487449 6 N px 155 3.226257 6 N s 97 -3.153873 4 C s Vector 129 Occ=0.000000D+00 E= 1.827773D+00 MO Center= 1.4D-01, 2.7D-01, 3.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.352470 3 N s 97 -7.935510 4 C s 10 -5.056191 1 C s 159 4.554709 6 N s 70 -3.301122 3 N py 98 -3.032191 4 C px 155 2.974524 6 N s 184 2.833884 7 N s 188 -2.654098 7 N s 69 2.548369 3 N px Vector 130 Occ=0.000000D+00 E= 1.849709D+00 MO Center= -4.9D-01, -2.3D-01, -1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.547732 4 C s 55 1.200236 2 O dxz 113 -1.191620 4 C dxz 68 -1.101606 3 N s 142 1.066941 5 O dxz 155 -1.067722 6 N s 57 -0.750269 2 O dyz 26 -0.712641 1 C dxz 71 -0.709015 3 N pz 159 -0.629772 6 N s Vector 131 Occ=0.000000D+00 E= 1.885336D+00 MO Center= -2.2D-02, 4.8D-02, 2.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.959948 7 N s 10 -9.838730 1 C s 68 6.895059 3 N s 14 -5.915415 1 C s 69 5.326145 3 N px 101 4.857673 4 C s 11 -4.815259 1 C px 12 -4.094950 1 C py 97 -4.037599 4 C s 72 3.990591 3 N s Vector 132 Occ=0.000000D+00 E= 1.941853D+00 MO Center= 4.0D-01, -5.6D-01, 1.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.380067 7 N s 155 -9.241303 6 N s 186 6.353094 7 N py 157 5.535993 6 N py 10 -5.307896 1 C s 99 -4.354603 4 C py 97 3.954842 4 C s 188 -3.794834 7 N s 180 -3.771823 7 N s 12 -3.676426 1 C py Vector 133 Occ=0.000000D+00 E= 1.960590D+00 MO Center= -1.1D-01, 1.5D-01, 1.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.255057 3 N s 155 5.585564 6 N s 87 -2.808826 3 N dzz 12 -2.586723 1 C py 72 -2.589260 3 N s 97 -2.526991 4 C s 215 -2.271069 9 H s 64 -2.191807 3 N s 24 -2.003425 1 C dxx 27 -1.986145 1 C dyy Vector 134 Occ=0.000000D+00 E= 2.012776D+00 MO Center= 2.4D-01, -6.7D-02, 7.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.119787 7 N s 155 -10.101820 6 N s 11 -5.631885 1 C px 185 -4.793995 7 N px 68 -3.859625 3 N s 98 3.084092 4 C px 156 3.027037 6 N px 188 2.392287 7 N s 97 2.373119 4 C s 10 -2.322114 1 C s Vector 135 Occ=0.000000D+00 E= 2.021687D+00 MO Center= -1.7D-01, -9.7D-02, 4.0D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.206843 7 N s 113 1.698892 4 C dxz 155 -1.667742 6 N s 26 -1.511366 1 C dxz 86 1.443617 3 N dyz 173 -1.139323 6 N dyz 28 1.113890 1 C dyz 55 1.093557 2 O dxz 202 -1.098373 7 N dyz 142 -0.934503 5 O dxz Vector 136 Occ=0.000000D+00 E= 2.042820D+00 MO Center= 3.0D-01, 9.7D-02, 7.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.530788 6 N s 159 -13.345893 6 N s 188 7.808091 7 N s 68 -6.774486 3 N s 101 5.389072 4 C s 72 5.175969 3 N s 14 -4.177116 1 C s 160 4.024102 6 N px 225 -4.023504 10 H s 73 3.770272 3 N px Vector 137 Occ=0.000000D+00 E= 2.048929D+00 MO Center= -4.6D-01, -9.5D-01, 4.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.112657 6 N s 159 -4.963421 6 N s 188 3.048392 7 N s 68 -2.512781 3 N s 28 2.154848 1 C dyz 160 1.943724 6 N px 101 1.799143 4 C s 57 1.657389 2 O dyz 161 1.558846 6 N py 225 -1.547726 10 H s Vector 138 Occ=0.000000D+00 E= 2.115922D+00 MO Center= 1.4D-01, -4.2D-01, 9.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.920333 3 N s 10 -4.797119 1 C s 99 3.764272 4 C py 157 -3.299342 6 N py 186 -3.021928 7 N py 159 -2.947050 6 N s 155 2.914094 6 N s 201 -2.701924 7 N dyy 184 2.610789 7 N s 185 -2.559844 7 N px Vector 139 Occ=0.000000D+00 E= 2.142387D+00 MO Center= 5.7D-03, 1.1D-01, 2.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.886859 9 H s 72 6.005876 3 N s 39 -5.318854 2 O s 159 5.156483 6 N s 188 -4.907614 7 N s 225 4.817387 10 H s 114 4.695614 4 C dyy 184 4.104575 7 N s 126 -3.991546 5 O s 82 -3.821385 3 N dxx Vector 140 Occ=0.000000D+00 E= 2.174973D+00 MO Center= -2.4D-01, -5.1D-01, 6.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.809263 2 O s 184 5.183818 7 N s 205 -4.580394 8 H s 114 4.258281 4 C dyy 68 3.482124 3 N s 225 3.340788 10 H s 40 3.281596 2 O px 27 -3.094545 1 C dyy 25 -2.888402 1 C dxy 155 -2.674104 6 N s Vector 141 Occ=0.000000D+00 E= 2.209351D+00 MO Center= 2.1D-01, -7.7D-01, 1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.963337 7 N s 188 -8.190134 7 N s 155 -6.446772 6 N s 159 4.266034 6 N s 25 3.934323 1 C dxy 68 -3.902447 3 N s 180 -3.696451 7 N s 14 3.529011 1 C s 203 -3.040304 7 N dzz 198 -2.941401 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.227036D+00 MO Center= -1.5D-01, 1.5D+00, -1.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 2.733609 4 C dyz 144 2.049511 5 O dyz 129 -1.343446 5 O pz 184 -1.148384 7 N s 171 -0.940677 6 N dxz 155 0.836974 6 N s 114 0.813198 4 C dyy 26 0.734842 1 C dxz 158 0.692188 6 N pz 28 0.643119 1 C dyz Vector 143 Occ=0.000000D+00 E= 2.245159D+00 MO Center= 3.6D-01, -1.7D-01, 9.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.774608 7 N s 184 -5.224476 7 N s 14 -3.151607 1 C s 215 3.139744 9 H s 130 -2.714183 5 O s 12 -2.582246 1 C py 43 -2.565144 2 O s 225 2.510140 10 H s 159 -2.406310 6 N s 99 2.361951 4 C py Vector 144 Occ=0.000000D+00 E= 2.390003D+00 MO Center= 1.5D-01, 4.9D-01, 1.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.531093 6 N s 155 -5.437282 6 N s 188 -5.362339 7 N s 39 -4.847368 2 O s 225 -4.358376 10 H s 169 3.916963 6 N dxx 72 -3.864169 3 N s 112 3.879012 4 C dxy 10 3.558500 1 C s 151 3.523067 6 N s Vector 145 Occ=0.000000D+00 E= 2.401259D+00 MO Center= -4.7D-01, -1.0D+00, 6.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 5.285786 8 H s 215 -4.671716 9 H s 155 -3.633407 6 N s 68 -3.347284 3 N s 69 -3.326675 3 N px 82 3.291148 3 N dxx 39 -3.170291 2 O s 159 3.073191 6 N s 70 2.635297 3 N py 41 2.608953 2 O py Vector 146 Occ=0.000000D+00 E= 2.548728D+00 MO Center= -2.4D-01, -9.7D-01, 9.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.689545 2 O s 225 -4.095671 10 H s 12 3.953637 1 C py 41 3.336191 2 O py 156 2.836907 6 N px 157 2.662138 6 N py 11 2.516359 1 C px 6 -2.459850 1 C s 27 -2.394194 1 C dyy 40 2.395320 2 O px Vector 147 Occ=0.000000D+00 E= 2.596985D+00 MO Center= -4.2D-01, -1.2D+00, 9.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.141312 2 O s 25 -4.168877 1 C dxy 12 3.098071 1 C py 14 2.203882 1 C s 184 2.185134 7 N s 205 -2.190573 8 H s 41 2.061350 2 O py 24 -1.976148 1 C dxx 68 -1.776206 3 N s 6 -1.701455 1 C s Vector 148 Occ=0.000000D+00 E= 2.669015D+00 MO Center= 4.5D-02, 1.2D+00, -8.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.077499 4 C dxy 159 -3.764943 6 N s 188 3.000565 7 N s 25 2.945406 1 C dxy 126 2.687503 5 O s 14 -2.318874 1 C s 101 2.277953 4 C s 155 2.220955 6 N s 39 -2.127086 2 O s 172 -1.882304 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.714758D+00 MO Center= -2.5D-01, 1.9D+00, -1.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.034188 5 O s 99 -7.400285 4 C py 128 -6.217732 5 O py 39 -6.080020 2 O s 184 5.059741 7 N s 93 -4.637691 4 C s 12 -4.565620 1 C py 155 -4.437205 6 N s 114 -4.129200 4 C dyy 97 -3.421287 4 C s Vector 150 Occ=0.000000D+00 E= 2.808906D+00 MO Center= -6.4D-01, -1.8D+00, 1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.599446 4 C s 68 -4.481756 3 N s 14 -4.387868 1 C s 16 -4.220149 1 C py 39 3.511243 2 O s 43 -3.448503 2 O s 10 2.938094 1 C s 188 2.921212 7 N s 72 2.408567 3 N s 159 -2.397554 6 N s Vector 151 Occ=0.000000D+00 E= 2.884338D+00 MO Center= -2.4D-01, -5.3D-01, 4.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.664525 1 C pz 5 -1.177610 1 C pz 96 0.801382 4 C pz 13 -0.572726 1 C pz 92 -0.572296 4 C pz 160 -0.572954 6 N px 68 0.562281 3 N s 97 -0.524097 4 C s 84 -0.520024 3 N dxz 75 0.483242 3 N pz Vector 152 Occ=0.000000D+00 E= 2.909401D+00 MO Center= -1.9D-01, 7.2D-01, -6.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.686886 4 C pz 92 -1.146281 4 C pz 9 -0.837868 1 C pz 100 -0.753033 4 C pz 144 0.605064 5 O dyz 5 0.569134 1 C pz 115 0.484018 4 C dyz 13 0.407723 1 C pz 129 -0.407764 5 O pz 57 0.397215 2 O dyz Vector 153 Occ=0.000000D+00 E= 3.089612D+00 MO Center= 3.6D-02, 5.3D-01, -5.5D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.306312 7 N s 69 5.096353 3 N px 215 4.992477 9 H s 225 -4.781637 10 H s 156 4.108094 6 N px 159 -4.066643 6 N s 188 2.652630 7 N s 11 -2.553294 1 C px 72 2.386950 3 N s 14 -2.218653 1 C s Vector 154 Occ=0.000000D+00 E= 3.197726D+00 MO Center= -5.7D-01, 6.1D-01, -1.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.478087 5 O s 39 5.277437 2 O s 43 -3.221199 2 O s 99 -2.230626 4 C py 143 -2.199706 5 O dyy 140 -2.066485 5 O dxx 145 -2.054627 5 O dzz 130 -1.857385 5 O s 184 -1.810757 7 N s 155 -1.755988 6 N s Vector 155 Occ=0.000000D+00 E= 3.232151D+00 MO Center= -6.4D-01, -2.0D-01, -4.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.383214 5 O s 39 -7.171562 2 O s 12 -3.216209 1 C py 184 2.944088 7 N s 99 -2.636842 4 C py 159 2.268124 6 N s 188 -2.083980 7 N s 155 -2.063815 6 N s 53 2.018938 2 O dxx 56 1.883916 2 O dyy Vector 156 Occ=0.000000D+00 E= 3.249231D+00 MO Center= -1.8D-01, -3.3D-01, 4.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.016246 5 O s 39 -1.601892 2 O s 20 1.545374 1 C dxz 99 -1.062154 4 C py 26 -0.986288 1 C dxz 155 -0.844440 6 N s 184 0.760017 7 N s 107 -0.699996 4 C dxz 109 -0.632151 4 C dyz 14 0.598810 1 C s Vector 157 Occ=0.000000D+00 E= 3.273618D+00 MO Center= -2.6D-01, 4.7D-02, 2.4D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.653546 2 O s 126 -2.328127 5 O s 184 -2.272461 7 N s 99 2.050887 4 C py 155 1.909317 6 N s 69 1.838663 3 N px 72 1.781709 3 N s 114 -1.458685 4 C dyy 22 -1.345094 1 C dyz 68 1.269623 3 N s Vector 158 Occ=0.000000D+00 E= 3.293443D+00 MO Center= -1.3D-01, 5.7D-01, -4.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.083111 7 N s 99 -4.555257 4 C py 126 4.171413 5 O s 72 -4.080149 3 N s 155 -3.979435 6 N s 39 -3.788122 2 O s 69 -3.617225 3 N px 68 -3.585898 3 N s 156 3.076375 6 N px 114 3.010439 4 C dyy Vector 159 Occ=0.000000D+00 E= 3.326680D+00 MO Center= -1.9D-01, 4.7D-01, -4.7D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.578333 7 N s 99 -1.818319 4 C py 155 -1.740972 6 N s 126 1.589853 5 O s 39 -1.357535 2 O s 68 -1.353263 3 N s 107 1.344700 4 C dxz 72 -1.308652 3 N s 157 1.300718 6 N py 156 1.207991 6 N px Vector 160 Occ=0.000000D+00 E= 3.400862D+00 MO Center= -2.9D-01, 4.3D-01, -4.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.368493 4 C s 68 -3.916974 3 N s 155 -3.347584 6 N s 99 -3.279512 4 C py 184 3.081309 7 N s 10 -2.381075 1 C s 11 -2.045291 1 C px 130 1.555660 5 O s 159 -1.490930 6 N s 95 1.481327 4 C py Vector 161 Occ=0.000000D+00 E= 3.440735D+00 MO Center= -1.6D-01, 5.0D-01, -3.6D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.511810 4 C dyz 115 -1.243686 4 C dyz 28 -1.020041 1 C dyz 22 1.000355 1 C dyz 10 -0.807442 1 C s 26 -0.792420 1 C dxz 97 -0.677426 4 C s 20 0.608296 1 C dxz 184 0.587183 7 N s 68 0.401777 3 N s Vector 162 Occ=0.000000D+00 E= 3.449750D+00 MO Center= -1.2D-01, -8.5D-02, 2.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.433207 7 N s 10 4.068122 1 C s 126 -3.622875 5 O s 155 3.073052 6 N s 159 -2.031498 6 N s 11 1.936566 1 C px 39 1.889949 2 O s 99 1.763345 4 C py 12 1.675487 1 C py 114 1.656623 4 C dyy Vector 163 Occ=0.000000D+00 E= 3.465581D+00 MO Center= -2.7D-01, 2.0D-01, -2.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -3.558708 6 N s 97 3.325774 4 C s 156 2.535446 6 N px 10 2.200452 1 C s 225 -1.742718 10 H s 112 -1.690916 4 C dxy 98 1.651315 4 C px 39 1.590383 2 O s 25 -1.467326 1 C dxy 72 -1.444616 3 N s Vector 164 Occ=0.000000D+00 E= 3.531609D+00 MO Center= -2.2D-01, 5.0D-01, -4.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.757320 3 N s 97 -2.657075 4 C s 112 -2.455772 4 C dxy 69 2.320330 3 N px 94 2.193655 4 C px 98 2.068924 4 C px 99 1.977116 4 C py 70 1.739325 3 N py 27 -1.550881 1 C dyy 39 1.370063 2 O s Vector 165 Occ=0.000000D+00 E= 3.572572D+00 MO Center= 2.5D-03, 1.4D-01, 1.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.106017 3 N s 155 3.815290 6 N s 69 3.443759 3 N px 10 -3.114488 1 C s 68 2.973485 3 N s 215 2.897999 9 H s 126 -2.695359 5 O s 99 2.434588 4 C py 112 -2.253394 4 C dxy 184 -1.944891 7 N s Vector 166 Occ=0.000000D+00 E= 3.620875D+00 MO Center= -1.7D-01, -3.2D-01, 4.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.266777 1 C s 97 -3.407704 4 C s 70 2.964211 3 N py 99 2.251501 4 C py 215 2.100433 9 H s 69 1.732374 3 N px 184 1.708862 7 N s 7 -1.563994 1 C px 72 1.459238 3 N s 12 1.387002 1 C py Vector 167 Occ=0.000000D+00 E= 3.662396D+00 MO Center= 2.2D-01, 9.9D-02, 6.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.177198 2 O s 184 -3.716023 7 N s 159 3.158523 6 N s 188 -2.766373 7 N s 25 -2.646755 1 C dxy 126 -2.646351 5 O s 10 2.572661 1 C s 155 2.564217 6 N s 12 2.480763 1 C py 185 1.779230 7 N px Vector 168 Occ=0.000000D+00 E= 3.678646D+00 MO Center= -7.1D-02, -8.9D-02, 1.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.034403 7 N s 10 4.881126 1 C s 159 4.150524 6 N s 39 3.911068 2 O s 188 -3.727192 7 N s 126 -3.502899 5 O s 155 3.129440 6 N s 12 2.981754 1 C py 25 -2.537190 1 C dxy 185 2.182833 7 N px Vector 169 Occ=0.000000D+00 E= 3.705375D+00 MO Center= -2.2D-01, -2.7D-02, -5.8D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.393487 2 O s 10 -2.971098 1 C s 8 2.062067 1 C py 25 -1.908627 1 C dxy 97 -1.890847 4 C s 126 1.805938 5 O s 215 1.667166 9 H s 68 -1.608664 3 N s 95 -1.507545 4 C py 73 1.405792 3 N px Vector 170 Occ=0.000000D+00 E= 3.756341D+00 MO Center= -2.8D-01, -2.6D+00, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.209399 8 H pz 213 -0.710249 8 H pz 26 0.607525 1 C dxz 17 -0.315041 1 C pz 46 0.312600 2 O pz 191 0.308602 7 N pz 57 0.303594 2 O dyz 28 -0.283388 1 C dyz 20 -0.265539 1 C dxz 55 -0.259747 2 O dxz Vector 171 Occ=0.000000D+00 E= 3.785982D+00 MO Center= -4.6D-01, 3.8D-01, -6.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 0.834254 4 C dyz 220 0.816706 9 H pz 184 0.786692 7 N s 10 -0.701498 1 C s 39 -0.666301 2 O s 67 0.654506 3 N pz 68 0.631319 3 N s 154 0.608088 6 N pz 12 -0.597037 1 C py 84 0.586585 3 N dxz Vector 172 Occ=0.000000D+00 E= 3.834892D+00 MO Center= -9.8D-02, -2.2D-02, 1.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.220021 3 N s 97 -5.539851 4 C s 99 5.323413 4 C py 155 4.783606 6 N s 69 4.652549 3 N px 126 -4.546165 5 O s 10 -4.187164 1 C s 72 3.766411 3 N s 156 -2.901215 6 N px 12 -2.548365 1 C py Vector 173 Occ=0.000000D+00 E= 3.931040D+00 MO Center= 3.2D-01, 3.6D-01, 2.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.601947 7 N s 97 2.964950 4 C s 39 -2.712815 2 O s 10 -2.122891 1 C s 12 -2.121011 1 C py 188 2.001613 7 N s 111 -1.888371 4 C dxx 226 -1.733431 10 H s 93 -1.698945 4 C s 112 -1.659748 4 C dxy Vector 174 Occ=0.000000D+00 E= 3.956558D+00 MO Center= 1.0D+00, -5.3D-02, 1.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.643887 4 C s 99 -1.175043 4 C py 183 -1.082535 7 N pz 184 1.058935 7 N s 155 -1.037312 6 N s 126 0.928366 5 O s 156 0.920526 6 N px 179 0.860175 7 N pz 157 0.823189 6 N py 225 -0.746809 10 H s Vector 175 Occ=0.000000D+00 E= 4.036351D+00 MO Center= -3.5D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.702541 3 N s 184 -3.160038 7 N s 155 2.992746 6 N s 99 2.324768 4 C py 11 2.062537 1 C px 12 -2.052059 1 C py 70 -1.965377 3 N py 69 1.848506 3 N px 188 -1.829387 7 N s 97 -1.653074 4 C s Vector 176 Occ=0.000000D+00 E= 4.052071D+00 MO Center= -9.2D-01, 9.8D-02, -8.6D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.372857 3 N pz 67 -1.238423 3 N pz 63 0.970079 3 N pz 220 0.672899 9 H pz 183 -0.570851 7 N pz 68 0.501445 3 N s 223 -0.500937 9 H pz 13 -0.451395 1 C pz 187 0.451156 7 N pz 179 0.437557 7 N pz Vector 177 Occ=0.000000D+00 E= 4.066030D+00 MO Center= 7.3D-02, -1.3D-01, 4.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.797781 1 C dxy 39 -2.026586 2 O s 226 -1.768434 10 H s 216 1.644515 9 H s 73 1.373564 3 N px 156 1.303164 6 N px 160 1.272623 6 N px 10 1.208322 1 C s 14 1.111858 1 C s 184 1.038483 7 N s Vector 178 Occ=0.000000D+00 E= 4.101324D+00 MO Center= 8.1D-01, 1.6D-01, 1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 -1.199893 6 N pz 68 1.177495 3 N s 154 1.116461 6 N pz 155 1.056226 6 N s 156 -0.892020 6 N px 183 -0.866121 7 N pz 97 -0.858527 4 C s 150 -0.858203 6 N pz 12 -0.845344 1 C py 99 0.783017 4 C py Vector 179 Occ=0.000000D+00 E= 4.125440D+00 MO Center= 3.2D-01, 1.5D-01, 4.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.300744 7 N s 157 2.916351 6 N py 39 -2.455807 2 O s 98 -2.204447 4 C px 12 -2.078190 1 C py 70 -1.737171 3 N py 25 1.618948 1 C dxy 186 1.541076 7 N py 82 -1.240799 3 N dxx 188 1.203025 7 N s Vector 180 Occ=0.000000D+00 E= 4.174501D+00 MO Center= -4.6D-01, -1.0D+00, 6.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 3.779505 4 C py 68 3.759757 3 N s 184 -3.575356 7 N s 159 3.300795 6 N s 155 3.272476 6 N s 126 -3.098347 5 O s 97 -2.860555 4 C s 188 -2.628478 7 N s 72 1.977726 3 N s 11 1.918411 1 C px Vector 181 Occ=0.000000D+00 E= 4.218911D+00 MO Center= 4.7D-01, 1.7D-01, 7.7D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.902891 6 N s 68 3.315813 3 N s 184 2.269240 7 N s 93 -2.080394 4 C s 69 1.999935 3 N px 156 -1.982578 6 N px 114 -1.962870 4 C dyy 111 -1.946546 4 C dxx 101 1.855528 4 C s 159 -1.813954 6 N s Vector 182 Occ=0.000000D+00 E= 4.320245D+00 MO Center= -1.0D-02, -3.9D-01, 6.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.207778 3 N s 97 -3.669970 4 C s 69 2.960103 3 N px 70 -2.581800 3 N py 11 2.437986 1 C px 155 2.430579 6 N s 39 2.277344 2 O s 10 -2.256296 1 C s 72 2.012418 3 N s 98 -1.956032 4 C px Vector 183 Occ=0.000000D+00 E= 4.330724D+00 MO Center= -4.3D-01, 1.8D-01, -4.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.734451 4 C s 68 -4.062794 3 N s 114 3.187487 4 C dyy 156 3.118126 6 N px 69 -3.078422 3 N px 99 -2.753337 4 C py 155 -2.710456 6 N s 184 -2.191794 7 N s 11 1.944101 1 C px 39 1.688825 2 O s Vector 184 Occ=0.000000D+00 E= 4.867377D+00 MO Center= 4.9D-02, 6.4D-03, 4.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.348106 3 N dyz 167 0.935032 6 N dyz 86 -0.910280 3 N dyz 196 0.819191 7 N dyz 173 -0.784742 6 N dyz 202 -0.710141 7 N dyz 194 0.672923 7 N dxz 200 -0.444358 7 N dxz 13 -0.224528 1 C pz 129 -0.208839 5 O pz Vector 185 Occ=0.000000D+00 E= 4.901250D+00 MO Center= 1.0D+00, 9.7D-02, 1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.187182 6 N dxz 194 1.045570 7 N dxz 167 -0.963862 6 N dyz 171 -0.869875 6 N dxz 200 -0.712599 7 N dxz 173 0.642095 6 N dyz 196 0.558445 7 N dyz 26 -0.467047 1 C dxz 184 -0.424001 7 N s 187 0.359858 7 N pz Vector 186 Occ=0.000000D+00 E= 4.913967D+00 MO Center= 6.3D-01, -5.8D-01, 1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.771091 7 N s 6 -3.249635 1 C s 24 -2.635024 1 C dxx 27 -2.126957 1 C dyy 185 -2.049245 7 N px 181 -1.956400 7 N px 68 -1.771195 3 N s 7 -1.740433 1 C px 198 1.715268 7 N dxx 11 -1.537001 1 C px Vector 187 Occ=0.000000D+00 E= 4.950285D+00 MO Center= 6.8D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.619865 7 N dyz 202 -1.227381 7 N dyz 194 -0.795957 7 N dxz 80 -0.622397 3 N dyz 200 0.581216 7 N dxz 28 0.553719 1 C dyz 86 0.556080 3 N dyz 187 -0.463965 7 N pz 158 0.446962 6 N pz 78 -0.374943 3 N dxz Vector 188 Occ=0.000000D+00 E= 4.981195D+00 MO Center= 5.5D-03, 6.8D-02, 2.3D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.436284 1 C s 97 -3.282097 4 C s 155 2.659579 6 N s 184 -2.604234 7 N s 93 1.659866 4 C s 66 -1.419805 3 N py 95 -1.338218 4 C py 39 -1.268085 2 O s 83 -1.229599 3 N dxy 186 -1.228177 7 N py Vector 189 Occ=0.000000D+00 E= 4.994113D+00 MO Center= 3.6D-01, 3.4D-01, 5.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 1.331114 6 N dyz 173 -1.086669 6 N dyz 80 -1.037857 3 N dyz 10 1.017517 1 C s 86 0.887819 3 N dyz 165 0.671426 6 N dxz 26 -0.631458 1 C dxz 171 -0.582086 6 N dxz 115 0.564912 4 C dyz 97 -0.556240 4 C s Vector 190 Occ=0.000000D+00 E= 5.023114D+00 MO Center= -8.3D-01, -2.9D-02, -7.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.644944 3 N dxz 84 -1.486552 3 N dxz 28 0.643319 1 C dyz 115 -0.577206 4 C dyz 80 -0.534946 3 N dyz 38 -0.511089 2 O pz 86 0.485430 3 N dyz 42 0.472240 2 O pz 34 0.423816 2 O pz 129 0.370439 5 O pz Vector 191 Occ=0.000000D+00 E= 5.072120D+00 MO Center= 6.5D-01, 1.4D-02, 1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.361996 6 N dxz 171 -1.289960 6 N dxz 194 -1.081814 7 N dxz 200 1.076313 7 N dxz 26 0.739359 1 C dxz 80 0.565719 3 N dyz 86 -0.525014 3 N dyz 78 0.512493 3 N dxz 10 0.453997 1 C s 84 -0.409952 3 N dxz Vector 192 Occ=0.000000D+00 E= 5.091561D+00 MO Center= 1.7D-01, 3.6D-01, 2.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.256772 3 N s 184 3.915640 7 N s 97 -2.646895 4 C s 10 -2.443725 1 C s 188 -2.447364 7 N s 157 2.288801 6 N py 159 2.234097 6 N s 186 1.894437 7 N py 126 1.543202 5 O s 155 -1.405070 6 N s Vector 193 Occ=0.000000D+00 E= 5.110099D+00 MO Center= -8.6D-01, -1.7D+00, 8.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.404975 2 O pz 34 -1.139317 2 O pz 42 -0.892554 2 O pz 78 0.773626 3 N dxz 84 -0.776133 3 N dxz 46 0.437185 2 O pz 17 -0.411032 1 C pz 13 0.302669 1 C pz 28 0.291250 1 C dyz 10 0.281362 1 C s Vector 194 Occ=0.000000D+00 E= 5.119573D+00 MO Center= -5.6D-02, 4.7D-01, -2.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.808980 1 C s 184 -2.708550 7 N s 155 -2.091243 6 N s 215 1.647741 9 H s 25 1.228501 1 C dxy 65 1.222717 3 N px 82 -1.052896 3 N dxx 185 0.962374 7 N px 97 0.948789 4 C s 98 0.855663 4 C px Vector 195 Occ=0.000000D+00 E= 5.154278D+00 MO Center= 6.6D-01, 1.4D-01, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.556289 3 N s 170 2.177139 6 N dxy 155 -2.036615 6 N s 157 -2.011657 6 N py 126 -1.785191 5 O s 101 -1.732452 4 C s 14 1.677519 1 C s 98 1.577990 4 C px 39 1.509545 2 O s 93 1.363986 4 C s Vector 196 Occ=0.000000D+00 E= 5.206104D+00 MO Center= -2.8D-01, 2.2D+00, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.489275 5 O pz 121 -1.204454 5 O pz 129 -0.887181 5 O pz 133 0.511238 5 O pz 104 -0.478600 4 C pz 171 0.462054 6 N dxz 165 -0.372695 6 N dxz 84 -0.368425 3 N dxz 78 0.304783 3 N dxz 115 -0.300469 4 C dyz Vector 197 Occ=0.000000D+00 E= 5.228193D+00 MO Center= 1.7D-01, 2.7D-02, 5.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.668068 7 N s 68 2.280528 3 N s 126 1.979076 5 O s 12 -1.944606 1 C py 170 -1.907274 6 N dxy 185 -1.818392 7 N px 83 -1.549774 3 N dxy 199 -1.512166 7 N dxy 6 -1.435552 1 C s 11 -1.390790 1 C px Vector 198 Occ=0.000000D+00 E= 5.277578D+00 MO Center= 7.1D-01, -2.0D-01, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.914303 6 N s 184 -5.831251 7 N s 186 -2.424408 7 N py 39 1.965795 2 O s 12 1.941005 1 C py 159 -1.831993 6 N s 11 1.705277 1 C px 199 1.603802 7 N dxy 193 -1.325912 7 N dxy 99 1.198728 4 C py Vector 199 Occ=0.000000D+00 E= 5.301486D+00 MO Center= -4.7D-01, -3.8D-02, -2.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.667868 6 N s 188 3.483034 7 N s 101 3.347673 4 C s 68 3.063839 3 N s 83 3.014177 3 N dxy 155 3.023114 6 N s 14 -2.890407 1 C s 99 2.205082 4 C py 93 -1.977550 4 C s 97 1.675712 4 C s Vector 200 Occ=0.000000D+00 E= 5.329817D+00 MO Center= 5.7D-01, 2.1D-01, 9.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.276181 6 N s 184 -2.132619 7 N s 99 1.872403 4 C py 126 -1.421434 5 O s 156 -1.251110 6 N px 130 -1.017023 5 O s 170 -0.985084 6 N dxy 159 0.977436 6 N s 98 -0.969900 4 C px 112 0.959130 4 C dxy Vector 201 Occ=0.000000D+00 E= 5.396806D+00 MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.114388 1 C s 188 -2.099848 7 N s 159 1.625359 6 N s 216 -1.345321 9 H s 14 1.300438 1 C s 73 -1.273271 3 N px 160 -1.144277 6 N px 24 -1.132102 1 C dxx 6 -1.123383 1 C s 85 1.100568 3 N dyy Vector 202 Occ=0.000000D+00 E= 5.595389D+00 MO Center= 7.9D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.551885 7 N s 155 -3.777906 6 N s 159 2.974857 6 N s 25 2.671697 1 C dxy 188 -2.663528 7 N s 180 -1.909864 7 N s 97 -1.768563 4 C s 101 -1.714332 4 C s 225 1.680708 10 H s 203 -1.469438 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.762669D+00 MO Center= -2.3D-02, 2.0D-01, 1.1D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.619531 7 N s 159 -2.408610 6 N s 215 2.317692 9 H s 72 2.300778 3 N s 112 -2.213002 4 C dxy 65 1.731830 3 N px 152 1.626669 6 N px 225 -1.629875 10 H s 68 -1.412352 3 N s 69 1.369451 3 N px Vector 204 Occ=0.000000D+00 E= 5.794822D+00 MO Center= 2.2D-01, 1.1D-01, 5.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.184700 4 C s 114 -1.641581 4 C dyy 99 -1.471219 4 C py 126 1.442133 5 O s 156 1.399764 6 N px 12 1.336834 1 C py 82 1.201553 3 N dxx 226 -1.164123 10 H s 160 1.138614 6 N px 215 -1.115528 9 H s Vector 205 Occ=0.000000D+00 E= 5.801739D+00 MO Center= -2.6D-01, -7.3D-01, 6.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.464769 7 N s 112 2.341341 4 C dxy 68 -1.888112 3 N s 69 -1.717412 3 N px 159 1.720883 6 N s 10 1.644723 1 C s 72 -1.560157 3 N s 12 1.484750 1 C py 83 -1.485972 3 N dxy 25 1.460740 1 C dxy Vector 206 Occ=0.000000D+00 E= 5.965313D+00 MO Center= -2.0D-01, -5.9D-01, 6.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.503111 6 N s 27 -2.171696 1 C dyy 68 1.913855 3 N s 7 1.598340 1 C px 184 -1.439499 7 N s 11 1.419809 1 C px 112 1.418996 4 C dxy 114 -1.421568 4 C dyy 72 1.319060 3 N s 69 1.306844 3 N px Vector 207 Occ=0.000000D+00 E= 6.020172D+00 MO Center= -5.2D-02, 3.2D-01, 4.7D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.744864 3 N s 215 -3.669131 9 H s 225 3.146307 10 H s 155 -2.673040 6 N s 82 2.224629 3 N dxx 159 1.936472 6 N s 170 -1.902218 6 N dxy 72 -1.876437 3 N s 69 -1.699903 3 N px 156 -1.700739 6 N px Vector 208 Occ=0.000000D+00 E= 6.286829D+00 MO Center= -5.9D-01, -1.4D+00, 8.8D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.542136 1 C dxy 37 -2.001160 2 O py 8 -1.574467 1 C py 27 1.443718 1 C dyy 54 -1.362698 2 O dxy 7 -1.247370 1 C px 93 1.248347 4 C s 155 -1.244479 6 N s 101 -1.165180 4 C s 33 1.132033 2 O py Vector 209 Occ=0.000000D+00 E= 6.614349D+00 MO Center= -3.0D-01, 1.7D+00, -1.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.520174 4 C dyy 95 2.863539 4 C py 124 2.376021 5 O py 93 2.074957 4 C s 25 -1.784340 1 C dxy 143 -1.696967 5 O dyy 155 -1.690874 6 N s 126 -1.629332 5 O s 112 -1.507252 4 C dxy 128 1.478392 5 O py Vector 210 Occ=0.000000D+00 E= 6.842029D+00 MO Center= -4.3D-01, 1.7D+00, -2.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.701898 5 O dxz 142 -0.885618 5 O dxz 49 0.640615 2 O dxz 113 0.428265 4 C dxz 51 -0.393980 2 O dyz 138 0.394614 5 O dyz 55 -0.378960 2 O dxz 57 0.237009 2 O dyz 134 -0.230229 5 O dxx 144 -0.206567 5 O dyz Vector 211 Occ=0.000000D+00 E= 6.863610D+00 MO Center= -8.3D-01, -1.4D+00, 5.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.631245 2 O dxz 55 -0.988006 2 O dxz 136 -0.742275 5 O dxz 51 -0.611285 2 O dyz 142 0.397743 5 O dxz 57 0.384110 2 O dyz 26 0.351985 1 C dxz 28 -0.286721 1 C dyz 52 0.280003 2 O dzz 113 -0.248670 4 C dxz Vector 212 Occ=0.000000D+00 E= 6.911053D+00 MO Center= -3.3D-01, 2.3D+00, -2.5D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.420867 4 C dyy 126 -0.993003 5 O s 134 -0.932188 5 O dxx 95 0.879512 4 C py 139 0.871659 5 O dzz 112 -0.859125 4 C dxy 93 0.677833 4 C s 99 0.668498 4 C py 159 0.659867 6 N s 124 0.656277 5 O py Vector 213 Occ=0.000000D+00 E= 6.929975D+00 MO Center= -9.1D-01, -2.0D+00, 1.0D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.800352 2 O dyz 57 -1.215729 2 O dyz 49 0.776575 2 O dxz 28 -0.632041 1 C dyz 55 -0.512522 2 O dxz 26 -0.440119 1 C dxz 42 -0.343012 2 O pz 84 0.276325 3 N dxz 138 -0.191558 5 O dyz 136 0.187575 5 O dxz Vector 214 Occ=0.000000D+00 E= 7.086747D+00 MO Center= -3.4D-01, 2.3D+00, -2.5D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.905766 5 O dyz 144 -1.417792 5 O dyz 115 -0.991766 4 C dyz 129 0.530026 5 O pz 136 -0.323232 5 O dxz 135 -0.303950 5 O dxy 171 0.269335 6 N dxz 139 -0.250413 5 O dzz 142 0.242135 5 O dxz 84 -0.239194 3 N dxz Vector 215 Occ=0.000000D+00 E= 7.182522D+00 MO Center= -9.0D-01, -2.0D+00, 1.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.557410 2 O s 40 1.902258 2 O px 27 -1.664778 1 C dyy 205 -1.605574 8 H s 184 1.476116 7 N s 47 -1.073901 2 O dxx 25 1.039502 1 C dxy 6 -1.017855 1 C s 159 -0.999906 6 N s 58 -0.953244 2 O dzz Vector 216 Occ=0.000000D+00 E= 7.295184D+00 MO Center= -6.9D-01, -4.3D-01, -2.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.149568 2 O s 126 3.109612 5 O s 41 1.492597 2 O py 128 -1.449395 5 O py 159 -1.436831 6 N s 24 -1.374269 1 C dxx 111 -1.280909 4 C dxx 114 -1.269935 4 C dyy 6 -1.159709 1 C s 25 -1.124122 1 C dxy Vector 217 Occ=0.000000D+00 E= 7.309439D+00 MO Center= -3.3D-01, 2.4D+00, -2.5D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.673640 4 C dxy 135 -1.821143 5 O dxy 141 1.736170 5 O dxy 127 -1.010544 5 O px 184 -0.991394 7 N s 159 0.740664 6 N s 39 -0.674457 2 O s 151 0.673962 6 N s 64 -0.592512 3 N s 111 -0.586504 4 C dxx Vector 218 Occ=0.000000D+00 E= 7.362258D+00 MO Center= -5.9D-01, 2.4D-01, -7.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.961222 5 O s 39 5.463907 2 O s 99 2.748477 4 C py 114 2.671623 4 C dyy 12 2.568368 1 C py 128 2.543049 5 O py 184 -1.733064 7 N s 93 1.502927 4 C s 24 -1.476785 1 C dxx 6 -1.347541 1 C s Vector 219 Occ=0.000000D+00 E= 7.445620D+00 MO Center= -8.9D-01, -1.8D+00, 7.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.176424 7 N s 126 2.893363 5 O s 159 -2.722508 6 N s 101 2.588245 4 C s 41 -2.472347 2 O py 54 -2.277575 2 O dxy 11 -2.247366 1 C px 14 -2.227401 1 C s 184 2.092480 7 N s 48 1.976751 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.783123D+00 MO Center= -2.8D-01, -7.7D-01, 6.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.239677 1 C s 6 5.557224 1 C s 97 3.575070 4 C s 18 -3.075757 1 C dxx 23 -3.076790 1 C dzz 21 -3.041275 1 C dyy 24 -2.960798 1 C dxx 27 -2.925916 1 C dyy 29 -2.894480 1 C dzz 93 1.791828 4 C s Vector 221 Occ=0.000000D+00 E= 8.874578D+00 MO Center= -1.3D-01, 1.1D+00, -8.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.032975 4 C s 93 5.445183 4 C s 159 -3.584294 6 N s 114 -3.203583 4 C dyy 188 3.108374 7 N s 108 -3.053419 4 C dyy 110 -3.014658 4 C dzz 105 -2.983860 4 C dxx 116 -2.842689 4 C dzz 111 -2.788341 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273228D+01 MO Center= 1.0D+00, -2.3D-01, 1.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.226492 7 N s 155 -5.933856 6 N s 188 -5.058888 7 N s 180 4.954761 7 N s 159 4.479430 6 N s 151 -3.796699 6 N s 14 2.716617 1 C s 197 -2.522041 7 N dzz 192 -2.508236 7 N dxx 195 -2.449797 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281790D+01 MO Center= -9.9D-01, 1.7D-01, -1.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.744380 3 N s 64 6.413910 3 N s 81 -3.281512 3 N dzz 79 -3.235825 3 N dyy 76 -3.207732 3 N dxx 82 -3.061788 3 N dxx 85 -2.972927 3 N dyy 87 -2.830754 3 N dzz 72 -1.989838 3 N s 60 -1.887141 3 N s Vector 224 Occ=0.000000D+00 E= 1.288468D+01 MO Center= 1.0D+00, 4.3D-02, 1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.376953 6 N s 151 5.243850 6 N s 180 4.579544 7 N s 184 3.913166 7 N s 166 -2.566627 6 N dyy 168 -2.523199 6 N dzz 163 -2.481541 6 N dxx 172 -2.200051 6 N dyy 169 -2.132028 6 N dxx 195 -2.120460 7 N dyy Vector 225 Occ=0.000000D+00 E= 1.767312D+01 MO Center= -8.6D-01, -1.6D+00, 6.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.182093 2 O s 39 6.167510 2 O s 47 -3.117890 2 O dxx 50 -3.110105 2 O dyy 52 -3.125101 2 O dzz 122 2.790980 5 O s 56 -2.643766 2 O dyy 58 -2.623104 2 O dzz 43 -2.599456 2 O s 53 -2.612408 2 O dxx Vector 226 Occ=0.000000D+00 E= 1.777640D+01 MO Center= -4.1D-01, 1.9D+00, -2.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.988324 5 O s 122 6.944951 5 O s 39 -3.212990 2 O s 137 -3.131346 5 O dyy 134 -3.110162 5 O dxx 139 -3.116973 5 O dzz 99 -3.045747 4 C py 140 -2.779746 5 O dxx 145 -2.765684 5 O dzz 155 -2.709711 6 N s Vector 227 Occ=0.000000D+00 E= 3.579801D+01 MO Center= -1.0D-01, 1.2D+00, -9.0D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.420852 4 C s 93 5.107239 4 C s 89 -4.520448 4 C s 159 -4.009790 6 N s 111 -3.371762 4 C dxx 116 -3.359342 4 C dzz 114 -3.266568 4 C dyy 188 3.249050 7 N s 110 -2.848902 4 C dzz 105 -2.755375 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.588079D+01 MO Center= -2.9D-01, -8.9D-01, 7.7D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.863207 1 C s 6 5.270780 1 C s 2 -4.532024 1 C s 97 3.493351 4 C s 29 -3.336820 1 C dzz 27 -3.235194 1 C dyy 24 -3.166967 1 C dxx 23 -2.859907 1 C dzz 18 -2.740263 1 C dxx 21 -2.726799 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.025136D+01 MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.950971 7 N s 180 4.263138 7 N s 188 -3.750992 7 N s 176 -3.550266 7 N s 68 3.302243 3 N s 155 3.106295 6 N s 151 2.566149 6 N s 201 -2.210148 7 N dyy 203 -2.149599 7 N dzz 175 2.113185 7 N s Vector 230 Occ=0.000000D+00 E= 5.118469D+01 MO Center= 7.4D-01, 4.9D-02, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.244090 6 N s 184 -6.926363 7 N s 188 5.259197 7 N s 159 -4.863563 6 N s 68 4.026263 3 N s 147 -3.211154 6 N s 151 3.124903 6 N s 180 -2.748977 7 N s 176 2.659472 7 N s 14 -2.606284 1 C s Vector 231 Occ=0.000000D+00 E= 5.137083D+01 MO Center= -4.0D-01, 2.9D-01, -3.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.061702 3 N s 155 -4.514546 6 N s 64 4.089424 3 N s 159 4.057745 6 N s 60 -3.827114 3 N s 82 -2.907278 3 N dxx 72 -2.885818 3 N s 85 -2.720591 3 N dyy 151 -2.582958 6 N s 87 -2.537742 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.707448D+01 MO Center= -5.7D-01, 6.2D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.749055 5 O s 122 3.981126 5 O s 39 3.620307 2 O s 118 -3.376462 5 O s 35 3.351813 2 O s 31 -2.731421 2 O s 117 2.112967 5 O s 140 -1.990349 5 O dxx 145 -1.986784 5 O dzz 43 -1.972633 2 O s Vector 233 Occ=0.000000D+00 E= 6.741891D+01 MO Center= -7.0D-01, -3.5D-01, -3.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.866660 2 O s 126 -5.870223 5 O s 35 3.980672 2 O s 31 -3.404062 2 O s 184 -3.080402 7 N s 122 -3.045600 5 O s 118 2.744427 5 O s 99 2.724275 4 C py 155 2.566779 6 N s 30 2.119104 2 O s center of mass -------------- x = -0.19957347 y = 0.11212724 z = 0.02116186 moments of inertia (a.u.) ------------------ 795.442974764124 -71.493823113810 -24.416733462657 -71.493823113810 249.583970474796 65.956375727733 -24.416733462657 65.956375727733 1025.980634550210 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.048017 5.152964 5.152964 -10.353946 1 0 1 0 -1.302608 -2.762594 -2.762594 4.222580 1 0 0 1 0.107752 -0.565148 -0.565148 1.238047 2 2 0 0 -25.474905 -80.846909 -80.846909 136.218913 2 1 1 0 2.269584 -18.214079 -18.214079 38.697742 2 1 0 1 0.204286 -6.510045 -6.510045 13.224376 2 0 2 0 -33.158786 -221.545077 -221.545077 409.931368 2 0 1 1 0.476159 17.249680 17.249680 -34.023201 2 0 0 2 -30.178653 -17.611958 -17.611958 5.045263 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561127 -1.839961 0.158306 0.000301 -0.000786 -0.000206 2 O -1.752383 -4.056465 0.210286 0.000580 0.000285 0.000025 3 N -1.901587 0.328394 -0.205466 -0.001236 0.000971 -0.000248 4 C -0.190464 2.352367 -0.187395 -0.000269 -0.000618 0.000316 5 O -0.629694 4.570604 -0.479358 0.000080 0.000417 -0.000394 6 N 2.046112 1.134257 0.240240 0.000326 0.000154 0.000236 7 N 1.819003 -1.470844 0.425429 -0.000304 -0.000032 -0.000139 8 H -0.509732 -5.355872 0.499349 -0.000271 0.000183 -0.000007 9 H -3.775252 0.493535 -0.441298 0.001052 -0.000316 0.000380 10 H 3.752490 1.954730 0.285691 -0.000260 -0.000259 0.000038 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 14.70 | ---------------------------------------- | WALL | 0.01 | 14.72 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 24 -392.70914625 -1.0D-05 0.00111 0.00024 0.00382 0.01254 2470.5 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33188 -0.00057 2 Stretch 1 3 1.36266 0.00044 3 Stretch 1 7 1.28238 -0.00037 4 Stretch 2 8 0.96365 -0.00031 5 Stretch 3 4 1.40254 -0.00026 6 Stretch 3 9 1.00314 -0.00111 7 Stretch 4 5 1.20656 0.00044 8 Stretch 4 6 1.36656 0.00016 9 Stretch 6 7 1.38725 -0.00004 10 Stretch 6 10 1.00222 -0.00035 11 Bend 1 2 8 107.98056 0.00006 12 Bend 1 3 4 107.81816 -0.00009 13 Bend 1 3 9 127.26105 -0.00008 14 Bend 1 7 6 103.21835 0.00006 15 Bend 2 1 3 119.87443 0.00001 16 Bend 2 1 7 126.63588 -0.00004 17 Bend 3 1 7 113.48962 0.00003 18 Bend 3 4 5 128.14765 0.00008 19 Bend 3 4 6 101.54089 -0.00003 20 Bend 4 3 9 124.92041 0.00017 21 Bend 4 6 7 113.91639 0.00004 22 Bend 4 6 10 125.44641 0.00004 23 Bend 5 4 6 130.31146 -0.00005 24 Bend 7 6 10 120.45456 -0.00008 25 Torsion 1 3 4 5 178.97824 -0.00010 26 Torsion 1 3 4 6 -0.98908 -0.00007 27 Torsion 1 7 6 4 -1.16013 -0.00004 28 Torsion 1 7 6 10 -176.50999 0.00002 29 Torsion 2 1 3 4 -179.72387 0.00002 30 Torsion 2 1 3 9 0.49176 -0.00000 31 Torsion 2 1 7 6 -179.46374 0.00003 32 Torsion 3 1 2 8 -179.47031 0.00004 33 Torsion 3 1 7 6 0.44457 -0.00001 34 Torsion 3 4 6 7 1.33735 0.00007 35 Torsion 3 4 6 10 176.41615 0.00001 36 Torsion 4 3 1 7 0.36098 0.00006 37 Torsion 5 4 3 9 -1.23106 -0.00009 38 Torsion 5 4 6 7 -178.62894 0.00011 39 Torsion 5 4 6 10 -3.55014 0.00004 40 Torsion 6 4 3 9 178.80162 -0.00005 41 Torsion 7 1 2 8 0.43272 -0.00000 42 Torsion 7 1 3 9 -179.42340 0.00004 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 2471.8 Time prior to 1st pass: 2471.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7091462580 -6.96D+02 4.62D-05 3.61D-05 2478.8 d= 0,ls=0.0,diis 2 -392.7091515311 -5.27D-06 6.72D-06 1.38D-06 2485.7 d= 0,ls=0.0,diis 3 -392.7091516961 -1.65D-07 2.44D-06 1.19D-06 2492.7 Total DFT energy = -392.709151696060 One electron energy = -1134.720622925714 Coulomb energy = 489.026187536343 Exchange-Corr. energy = -49.825359478343 Nuclear repulsion energy = 302.810643171654 Numeric. integr. density = 51.999986672084 Total iterative time = 20.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970459D+01 MO Center= -9.3D-01, -2.1D+00, 1.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553998 2 O s 31 0.464392 2 O s 39 0.025289 2 O s Vector 2 Occ=2.000000D+00 E=-1.960213D+01 MO Center= -3.3D-01, 2.4D+00, -2.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553997 5 O s 118 0.464456 5 O s 126 0.029978 5 O s Vector 3 Occ=2.000000D+00 E=-1.482371D+01 MO Center= 1.1D+00, 6.0D-01, 1.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560329 6 N s 147 0.458878 6 N s 155 0.039774 6 N s Vector 4 Occ=2.000000D+00 E=-1.481972D+01 MO Center= -1.0D+00, 1.7D-01, -1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560312 3 N s 60 0.458887 3 N s 68 0.038249 3 N s Vector 5 Occ=2.000000D+00 E=-1.479207D+01 MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560345 7 N s 176 0.458861 7 N s 184 0.041121 7 N s 188 -0.029098 7 N s Vector 6 Occ=2.000000D+00 E=-1.069530D+01 MO Center= -3.0D-01, -9.7D-01, 8.4D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566484 1 C s 2 0.453216 1 C s 10 0.070008 1 C s 6 0.028083 1 C s Vector 7 Occ=2.000000D+00 E=-1.069092D+01 MO Center= -1.0D-01, 1.2D+00, -9.9D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566502 4 C s 89 0.453283 4 C s 97 0.068566 4 C s 93 0.026722 4 C s Vector 8 Occ=2.000000D+00 E=-1.260782D+00 MO Center= -4.7D-01, -1.4D+00, 9.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.404867 2 O s 39 0.250504 2 O s 6 0.211957 1 C s 64 0.153694 3 N s 180 0.142768 7 N s 31 -0.138227 2 O s 151 0.128920 6 N s 10 0.099500 1 C s 93 0.090751 4 C s 2 -0.088592 1 C s Vector 9 Occ=2.000000D+00 E=-1.209657D+00 MO Center= -1.2D-01, 1.4D-01, 2.0D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.273676 2 O s 151 -0.231680 6 N s 122 -0.222853 5 O s 93 -0.209201 4 C s 39 0.197965 2 O s 126 -0.172403 5 O s 64 -0.165481 3 N s 180 -0.131503 7 N s 97 -0.096469 4 C s 31 -0.093466 2 O s Vector 10 Occ=2.000000D+00 E=-1.147390D+00 MO Center= -3.0D-02, 1.2D+00, -9.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.397427 5 O s 126 0.264205 5 O s 180 -0.198306 7 N s 151 -0.163167 6 N s 118 -0.136866 5 O s 35 0.124717 2 O s 93 0.116127 4 C s 95 0.113590 4 C py 91 0.096366 4 C py 6 -0.089136 1 C s Vector 11 Occ=2.000000D+00 E=-1.047896D+00 MO Center= -3.4D-01, 1.2D-01, -2.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.419680 3 N s 151 -0.234570 6 N s 68 0.183959 3 N s 180 -0.172915 7 N s 60 -0.144148 3 N s 155 -0.124409 6 N s 184 -0.098502 7 N s 59 -0.092866 3 N s 147 0.082731 6 N s 6 0.074771 1 C s Vector 12 Occ=2.000000D+00 E=-9.401915D-01 MO Center= 5.3D-01, 3.6D-03, 9.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.301891 6 N s 180 -0.297535 7 N s 6 -0.216556 1 C s 122 -0.139956 5 O s 155 0.139403 6 N s 93 0.135341 4 C s 184 -0.119271 7 N s 35 0.112491 2 O s 147 -0.101385 6 N s 176 0.100359 7 N s Vector 13 Occ=2.000000D+00 E=-7.759411D-01 MO Center= -2.0D-01, -3.7D-01, 4.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.214231 4 C s 37 -0.177739 2 O py 66 0.153208 3 N py 152 -0.141412 6 N px 6 -0.134665 1 C s 7 0.129661 1 C px 33 -0.119706 2 O py 225 -0.117800 10 H s 41 -0.116787 2 O py 151 -0.114730 6 N s Vector 14 Occ=2.000000D+00 E=-7.561451D-01 MO Center= -3.1D-01, -1.8D-01, 1.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.239061 1 C s 180 -0.168238 7 N s 65 0.155141 3 N px 93 0.149640 4 C s 37 0.144063 2 O py 215 -0.144640 9 H s 64 -0.138985 3 N s 152 -0.127850 6 N px 68 -0.115219 3 N s 153 0.114061 6 N py Vector 15 Occ=2.000000D+00 E=-6.631159D-01 MO Center= -2.9D-01, -4.2D-01, 3.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.197742 1 C py 66 -0.156229 3 N py 93 -0.149820 4 C s 182 0.147722 7 N py 153 -0.143718 6 N py 4 0.128156 1 C py 65 0.128264 3 N px 37 -0.127346 2 O py 126 0.124232 5 O s 215 -0.120922 9 H s Vector 16 Occ=2.000000D+00 E=-6.350273D-01 MO Center= -1.2D-01, -6.4D-01, 7.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.214886 2 O py 153 -0.162225 6 N py 66 0.147604 3 N py 33 0.144451 2 O py 41 0.143417 2 O py 205 -0.133507 8 H s 8 -0.125770 1 C py 93 0.114514 4 C s 94 -0.113883 4 C px 149 -0.106380 6 N py Vector 17 Occ=2.000000D+00 E=-5.985996D-01 MO Center= 4.6D-03, 3.6D-01, -7.0D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.212989 6 N px 65 0.197371 3 N px 94 -0.154731 4 C px 225 0.152120 10 H s 148 0.142643 6 N px 215 -0.138648 9 H s 61 0.130875 3 N px 156 0.113686 6 N px 224 0.104724 10 H s 90 -0.103723 4 C px Vector 18 Occ=2.000000D+00 E=-5.946359D-01 MO Center= -8.8D-02, -4.6D-02, 3.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.162281 1 C pz 67 0.156937 3 N pz 38 0.138990 2 O pz 154 0.135320 6 N pz 71 0.124449 3 N pz 183 0.123410 7 N pz 42 0.119462 2 O pz 94 -0.117167 4 C px 152 0.113467 6 N px 96 0.110032 4 C pz Vector 19 Occ=2.000000D+00 E=-5.334297D-01 MO Center= -5.0D-01, 7.4D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.265155 5 O s 124 0.251098 5 O py 36 0.223681 2 O px 122 0.205922 5 O s 120 0.177815 5 O py 40 0.173867 2 O px 95 -0.174139 4 C py 128 0.159683 5 O py 32 0.152532 2 O px 93 -0.146226 4 C s Vector 20 Occ=2.000000D+00 E=-5.119374D-01 MO Center= -4.1D-01, -4.8D-01, 1.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.300649 2 O pz 42 0.263823 2 O pz 34 0.200842 2 O pz 96 -0.182482 4 C pz 125 -0.152948 5 O pz 154 -0.135514 6 N pz 129 -0.129960 5 O pz 9 0.119669 1 C pz 92 -0.114996 4 C pz 158 -0.115275 6 N pz Vector 21 Occ=2.000000D+00 E=-5.111554D-01 MO Center= -4.5D-01, -2.5D-01, -3.6D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.269173 2 O px 40 0.210355 2 O px 39 -0.202365 2 O s 124 -0.189369 5 O py 32 0.183482 2 O px 126 -0.156003 5 O s 122 -0.135482 5 O s 120 -0.134652 5 O py 95 0.131507 4 C py 35 -0.130256 2 O s Vector 22 Occ=2.000000D+00 E=-4.295515D-01 MO Center= 2.0D-01, 4.1D-01, 1.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.225129 5 O pz 183 -0.217199 7 N pz 129 0.191009 5 O pz 154 -0.183238 6 N pz 187 -0.178503 7 N pz 38 0.158854 2 O pz 158 -0.154212 6 N pz 121 0.150757 5 O pz 42 0.145919 2 O pz 179 -0.140359 7 N pz Vector 23 Occ=2.000000D+00 E=-4.259051D-01 MO Center= 7.9D-01, -3.1D-01, 1.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.253484 7 N s 181 0.252622 7 N px 185 0.214059 7 N px 184 0.212422 7 N s 177 0.177503 7 N px 182 -0.172841 7 N py 186 -0.152242 7 N py 6 -0.140907 1 C s 123 0.138538 5 O px 151 -0.129217 6 N s Vector 24 Occ=2.000000D+00 E=-3.942940D-01 MO Center= -5.3D-01, 9.9D-02, -4.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.323462 3 N pz 71 0.296125 3 N pz 63 0.207752 3 N pz 38 -0.174310 2 O pz 154 -0.174783 6 N pz 42 -0.163511 2 O pz 158 -0.160048 6 N pz 125 -0.133663 5 O pz 34 -0.116581 2 O pz 129 -0.115491 5 O pz Vector 25 Occ=2.000000D+00 E=-3.569938D-01 MO Center= -1.2D-01, 1.6D+00, -1.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.364475 5 O px 127 0.331437 5 O px 119 0.247413 5 O px 184 -0.146702 7 N s 159 -0.144814 6 N s 112 0.143933 4 C dxy 66 0.127732 3 N py 182 0.108059 7 N py 153 -0.093822 6 N py 152 0.089566 6 N px Vector 26 Occ=2.000000D+00 E=-2.906506D-01 MO Center= 3.1D-01, 2.9D-01, 4.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.245240 6 N pz 154 0.236486 6 N pz 183 -0.228583 7 N pz 187 -0.224883 7 N pz 125 -0.215050 5 O pz 129 -0.199570 5 O pz 9 -0.164496 1 C pz 13 -0.155959 1 C pz 150 0.154404 6 N pz 179 -0.150535 7 N pz Vector 27 Occ=0.000000D+00 E=-1.157990D-02 MO Center= -6.8D-01, -2.3D+00, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.843346 4 C s 207 -1.718521 8 H s 188 1.537184 7 N s 16 -1.477873 1 C py 14 -1.424680 1 C s 72 1.225271 3 N s 217 -0.970058 9 H s 103 -0.609073 4 C py 73 -0.457839 3 N px 227 -0.443608 10 H s Vector 28 Occ=0.000000D+00 E= 6.634708D-03 MO Center= 2.9D-01, -3.9D-01, 6.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.598621 8 H s 227 -1.488805 10 H s 217 -1.320539 9 H s 16 1.079497 1 C py 188 1.001583 7 N s 160 0.704740 6 N px 161 0.528717 6 N py 226 -0.525141 10 H s 73 -0.478086 3 N px 130 0.459371 5 O s Vector 29 Occ=0.000000D+00 E= 1.167645D-02 MO Center= 1.9D-01, 4.5D-01, -3.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.196151 9 H s 227 -2.179477 10 H s 188 1.986285 7 N s 14 -1.604733 1 C s 160 1.575571 6 N px 73 1.555950 3 N px 101 1.515024 4 C s 159 -1.496930 6 N s 16 -0.952017 1 C py 216 0.781782 9 H s Vector 30 Occ=0.000000D+00 E= 4.192936D-02 MO Center= -3.0D-01, -3.8D-01, 9.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.597529 1 C pz 104 0.973112 4 C pz 75 -0.731725 3 N pz 191 -0.442359 7 N pz 160 0.380874 6 N px 16 0.352326 1 C py 46 -0.234062 2 O pz 162 -0.233624 6 N pz 226 -0.222721 10 H s 133 -0.218862 5 O pz Vector 31 Occ=0.000000D+00 E= 5.160687D-02 MO Center= -8.2D-02, -3.9D-02, -3.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.386860 1 C s 101 5.031090 4 C s 72 -3.447143 3 N s 188 -3.171571 7 N s 97 1.916291 4 C s 10 1.873304 1 C s 217 -1.658176 9 H s 227 -1.585545 10 H s 73 -1.469507 3 N px 159 -1.464189 6 N s Vector 32 Occ=0.000000D+00 E= 5.991909D-02 MO Center= -1.2D+00, 8.7D-01, -1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.695957 4 C s 103 -3.712539 4 C py 16 -3.013886 1 C py 159 -2.676873 6 N s 72 -2.392889 3 N s 15 -2.293875 1 C px 130 2.154388 5 O s 43 -2.092035 2 O s 207 -1.939920 8 H s 10 1.471056 1 C s Vector 33 Occ=0.000000D+00 E= 6.228049D-02 MO Center= 3.9D-01, -3.6D-01, 1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.958996 7 N s 15 -4.342691 1 C px 159 -2.836108 6 N s 72 -2.238084 3 N s 16 2.075160 1 C py 101 1.820516 4 C s 102 1.728822 4 C px 217 -1.642159 9 H s 130 -1.555148 5 O s 207 1.287967 8 H s Vector 34 Occ=0.000000D+00 E= 7.025102D-02 MO Center= 2.0D-01, -4.1D-01, 9.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.673813 1 C pz 191 -0.561279 7 N pz 187 -0.375004 7 N pz 104 0.365638 4 C pz 162 0.343803 6 N pz 9 0.328546 1 C pz 100 -0.269807 4 C pz 75 -0.256520 3 N pz 101 -0.249230 4 C s 183 -0.243354 7 N pz Vector 35 Occ=0.000000D+00 E= 8.416815D-02 MO Center= -3.7D-01, 3.6D-01, -3.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.070164 1 C pz 104 -1.750281 4 C pz 191 -0.767254 7 N pz 160 -0.472112 6 N px 100 0.465244 4 C pz 162 0.429617 6 N pz 46 -0.387328 2 O pz 75 -0.366072 3 N pz 133 0.291513 5 O pz 226 0.271441 10 H s Vector 36 Occ=0.000000D+00 E= 9.174991D-02 MO Center= -2.7D-01, 9.6D-01, -9.1D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.845157 4 C pz 17 -0.923712 1 C pz 162 -0.743865 6 N pz 133 -0.657488 5 O pz 100 0.603045 4 C pz 75 -0.532651 3 N pz 191 0.498193 7 N pz 13 0.322539 1 C pz 96 0.288644 4 C pz 101 0.287014 4 C s Vector 37 Occ=0.000000D+00 E= 9.639442D-02 MO Center= 2.5D-02, -7.9D-01, 8.7D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.184055 7 N s 72 6.664803 3 N s 14 5.202652 1 C s 159 4.631096 6 N s 16 -4.497316 1 C py 101 -3.746671 4 C s 207 -3.727343 8 H s 103 3.482331 4 C py 43 -3.052332 2 O s 102 2.917349 4 C px Vector 38 Occ=0.000000D+00 E= 1.088858D-01 MO Center= -1.4D-01, 9.5D-01, -7.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.507523 6 N s 14 8.361423 1 C s 101 -7.781971 4 C s 102 -6.484537 4 C px 72 -3.406229 3 N s 227 3.117574 10 H s 103 3.053196 4 C py 217 -3.020698 9 H s 188 -2.679248 7 N s 15 -2.376071 1 C px Vector 39 Occ=0.000000D+00 E= 1.178070D-01 MO Center= 7.6D-02, -9.8D-01, 1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.168466 4 C s 14 -17.341092 1 C s 188 11.926027 7 N s 16 -10.590692 1 C py 159 -8.509905 6 N s 103 -7.783309 4 C py 207 -3.205735 8 H s 74 -2.797911 3 N py 190 2.721661 7 N py 161 2.614345 6 N py Vector 40 Occ=0.000000D+00 E= 1.366503D-01 MO Center= 7.4D-02, 1.6D-01, 1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.038047 6 N s 188 -2.169802 7 N s 73 -1.882607 3 N px 16 1.758211 1 C py 14 1.615536 1 C s 101 -1.614870 4 C s 72 -1.381109 3 N s 160 -1.313536 6 N px 161 -1.278633 6 N py 217 -1.134292 9 H s Vector 41 Occ=0.000000D+00 E= 1.380877D-01 MO Center= -2.4D+00, 1.7D-01, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.477932 6 N s 14 9.099051 1 C s 16 7.205793 1 C py 101 -7.142946 4 C s 73 -6.242672 3 N px 188 -5.901067 7 N s 72 -4.929219 3 N s 217 -4.918314 9 H s 103 3.282420 4 C py 160 -3.188838 6 N px Vector 42 Occ=0.000000D+00 E= 1.440568D-01 MO Center= 1.1D+00, 5.0D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.286611 1 C s 188 7.214629 7 N s 159 -6.451337 6 N s 161 5.150329 6 N py 101 -4.340243 4 C s 190 3.678707 7 N py 160 3.579835 6 N px 227 -2.510292 10 H s 72 2.336198 3 N s 74 1.862862 3 N py Vector 43 Occ=0.000000D+00 E= 1.527853D-01 MO Center= 1.7D+00, 5.0D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.212671 7 N s 159 -6.893607 6 N s 160 -4.409338 6 N px 190 4.246998 7 N py 227 3.414200 10 H s 73 -3.354366 3 N px 101 -3.013606 4 C s 161 2.591458 6 N py 16 -1.933094 1 C py 97 -1.909777 4 C s Vector 44 Occ=0.000000D+00 E= 1.726894D-01 MO Center= -3.9D-01, -1.2D+00, 1.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.903013 4 C s 16 -12.253210 1 C py 14 -9.641042 1 C s 159 -6.687173 6 N s 10 5.277287 1 C s 103 -5.143871 4 C py 188 4.734852 7 N s 207 -4.047769 8 H s 190 3.711171 7 N py 160 -2.487814 6 N px Vector 45 Occ=0.000000D+00 E= 1.854664D-01 MO Center= 3.8D-01, -5.3D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.680178 4 C s 97 -3.337978 4 C s 15 -2.638735 1 C px 188 -2.467224 7 N s 189 2.408873 7 N px 103 -2.344106 4 C py 160 -2.135528 6 N px 190 -2.003979 7 N py 43 -1.975230 2 O s 72 -1.980028 3 N s Vector 46 Occ=0.000000D+00 E= 2.001424D-01 MO Center= 8.7D-02, 1.8D-02, -9.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.704943 4 C s 159 -6.416211 6 N s 72 -6.114009 3 N s 16 -5.562963 1 C py 14 -4.671263 1 C s 97 4.319709 4 C s 103 -4.079022 4 C py 188 2.001759 7 N s 73 -1.759532 3 N px 190 1.552701 7 N py Vector 47 Occ=0.000000D+00 E= 2.009606D-01 MO Center= -1.7D-01, 3.6D-01, 9.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 10.996486 4 C s 72 -4.480046 3 N s 16 -4.437443 1 C py 159 -4.235366 6 N s 14 -3.855705 1 C s 103 -2.833099 4 C py 97 2.748136 4 C s 104 1.776874 4 C pz 75 -1.744015 3 N pz 162 -1.625948 6 N pz Vector 48 Occ=0.000000D+00 E= 2.078791D-01 MO Center= 6.5D-01, -8.0D-01, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.855702 7 N pz 162 -2.147383 6 N pz 17 -1.163721 1 C pz 75 0.855866 3 N pz 46 -0.687504 2 O pz 159 0.657547 6 N s 187 -0.588206 7 N pz 189 -0.444773 7 N px 104 0.404786 4 C pz 16 -0.345442 1 C py Vector 49 Occ=0.000000D+00 E= 2.179623D-01 MO Center= 1.3D-01, -1.1D+00, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.906569 1 C s 72 -8.839437 3 N s 16 6.064476 1 C py 188 -4.138578 7 N s 10 4.113743 1 C s 97 3.790389 4 C s 101 -3.489059 4 C s 206 2.989614 8 H s 159 -2.776692 6 N s 184 1.875469 7 N s Vector 50 Occ=0.000000D+00 E= 2.294880D-01 MO Center= -5.0D-01, 1.0D-01, -2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.144224 1 C s 74 5.376742 3 N py 16 5.343172 1 C py 15 -3.835444 1 C px 102 3.580707 4 C px 101 -3.152545 4 C s 190 -3.056382 7 N py 160 2.794383 6 N px 159 -2.425452 6 N s 161 -2.314460 6 N py Vector 51 Occ=0.000000D+00 E= 2.425685D-01 MO Center= -1.9D-01, -4.3D-01, 1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.498922 6 N s 101 -11.662195 4 C s 14 8.938472 1 C s 72 -8.232842 3 N s 16 7.390554 1 C py 190 -6.269351 7 N py 188 -4.841293 7 N s 74 4.286680 3 N py 15 -3.837954 1 C px 43 -3.610189 2 O s Vector 52 Occ=0.000000D+00 E= 2.482424D-01 MO Center= -1.2D-01, -9.4D-01, -2.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.457303 1 C s 16 7.998583 1 C py 101 -7.832568 4 C s 161 6.270513 6 N py 188 6.113132 7 N s 10 5.764516 1 C s 72 -5.577504 3 N s 159 -4.453282 6 N s 73 -2.978871 3 N px 97 2.764510 4 C s Vector 53 Occ=0.000000D+00 E= 2.506741D-01 MO Center= -6.3D-01, -1.2D+00, 2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.756955 1 C pz 46 -1.979569 2 O pz 14 1.800738 1 C s 191 -1.601884 7 N pz 101 -1.591490 4 C s 16 1.504079 1 C py 75 -1.301205 3 N pz 72 -1.074679 3 N s 10 0.808204 1 C s 133 -0.608059 5 O pz Vector 54 Occ=0.000000D+00 E= 2.701674D-01 MO Center= -3.3D-02, 2.4D-01, 4.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.649136 1 C s 159 6.160149 6 N s 188 -5.803205 7 N s 73 -4.651125 3 N px 216 -4.219566 9 H s 226 -3.889998 10 H s 10 3.678631 1 C s 74 3.456305 3 N py 101 -2.551376 4 C s 97 2.537995 4 C s Vector 55 Occ=0.000000D+00 E= 2.820142D-01 MO Center= -6.2D-02, 2.7D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -10.965645 7 N s 14 10.544482 1 C s 101 -9.062683 4 C s 226 4.403222 10 H s 74 4.327283 3 N py 160 -4.073878 6 N px 43 -3.985145 2 O s 73 3.996596 3 N px 216 3.742505 9 H s 161 -3.523528 6 N py Vector 56 Occ=0.000000D+00 E= 2.935409D-01 MO Center= 4.5D-02, -5.9D-02, 4.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.446047 7 N s 72 -12.307196 3 N s 161 8.907209 6 N py 159 -8.283666 6 N s 216 6.049221 9 H s 73 5.203781 3 N px 101 -5.143841 4 C s 190 5.074681 7 N py 102 -4.812764 4 C px 14 4.234511 1 C s Vector 57 Occ=0.000000D+00 E= 3.041203D-01 MO Center= -6.1D-01, -4.3D-01, 6.2D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.813541 6 N s 188 -7.148281 7 N s 72 5.998661 3 N s 101 -4.163479 4 C s 160 -3.424517 6 N px 16 -2.853436 1 C py 45 -2.686496 2 O py 206 -2.350968 8 H s 130 -2.286310 5 O s 189 2.143854 7 N px Vector 58 Occ=0.000000D+00 E= 3.187139D-01 MO Center= 5.4D-02, 4.6D-01, 9.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -16.886554 7 N s 159 15.567684 6 N s 190 -8.523133 7 N py 101 7.808266 4 C s 14 -6.454593 1 C s 206 -4.578216 8 H s 103 -4.141433 4 C py 43 3.974582 2 O s 161 -3.921883 6 N py 97 3.606434 4 C s Vector 59 Occ=0.000000D+00 E= 3.207208D-01 MO Center= -3.3D-01, 1.7D+00, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.679549 7 N s 159 -3.247248 6 N s 104 2.980994 4 C pz 133 -2.434097 5 O pz 17 -2.228218 1 C pz 190 1.843194 7 N py 162 -1.366577 6 N pz 101 -1.258873 4 C s 46 1.173166 2 O pz 14 1.038957 1 C s Vector 60 Occ=0.000000D+00 E= 3.355852D-01 MO Center= 3.0D-02, 9.5D-01, -5.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.976645 1 C s 101 -13.027095 4 C s 188 -7.806862 7 N s 72 6.046819 3 N s 73 5.816259 3 N px 103 5.442254 4 C py 16 5.225203 1 C py 97 -3.907110 4 C s 161 3.132898 6 N py 216 3.129163 9 H s Vector 61 Occ=0.000000D+00 E= 3.398348D-01 MO Center= -4.9D-02, 1.3D+00, -7.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 33.770388 6 N s 188 -31.438916 7 N s 14 17.355058 1 C s 101 -17.269673 4 C s 190 -9.657388 7 N py 103 8.556166 4 C py 161 -7.571960 6 N py 97 -6.087287 4 C s 16 5.746316 1 C py 73 4.445691 3 N px Vector 62 Occ=0.000000D+00 E= 3.495222D-01 MO Center= 2.9D-02, 1.1D+00, -6.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 21.351836 6 N s 188 -14.214233 7 N s 14 10.072141 1 C s 101 -9.952137 4 C s 160 -9.034099 6 N px 73 -7.745535 3 N px 161 -5.968462 6 N py 72 -5.758868 3 N s 103 5.622190 4 C py 16 4.799179 1 C py Vector 63 Occ=0.000000D+00 E= 3.645774D-01 MO Center= 1.6D-02, 3.5D-01, -4.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 29.363085 6 N s 188 -23.016435 7 N s 101 -20.744015 4 C s 14 18.293572 1 C s 16 15.590597 1 C py 72 -11.642177 3 N s 190 -10.829997 7 N py 161 -9.199732 6 N py 103 8.103912 4 C py 130 7.022055 5 O s Vector 64 Occ=0.000000D+00 E= 3.762620D-01 MO Center= -3.4D-01, -1.2D+00, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.808378 7 N s 43 -13.156482 2 O s 101 9.783356 4 C s 159 -9.231764 6 N s 16 -6.556912 1 C py 97 5.711663 4 C s 160 5.360624 6 N px 161 4.032144 6 N py 14 -4.004301 1 C s 74 -3.972538 3 N py Vector 65 Occ=0.000000D+00 E= 3.878676D-01 MO Center= 1.8D-02, -2.8D-01, 8.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.324724 4 C s 16 -9.104191 1 C py 160 -7.981640 6 N px 14 -6.657597 1 C s 188 6.609898 7 N s 159 -6.087158 6 N s 190 5.735572 7 N py 226 5.527825 10 H s 72 -5.456884 3 N s 10 5.424883 1 C s Vector 66 Occ=0.000000D+00 E= 4.034695D-01 MO Center= -6.4D-01, 1.2D+00, -1.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.060310 5 O s 188 -10.035312 7 N s 74 -6.477263 3 N py 161 -5.011494 6 N py 159 4.641328 6 N s 132 -4.288293 5 O py 97 -4.240845 4 C s 101 -3.343847 4 C s 190 -3.240881 7 N py 45 -3.074281 2 O py Vector 67 Occ=0.000000D+00 E= 4.762752D-01 MO Center= -4.6D-01, -4.8D-03, -2.9D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.912162 6 N s 101 -7.751827 4 C s 216 -6.571947 9 H s 73 -5.483097 3 N px 16 4.955181 1 C py 188 -4.822105 7 N s 130 4.260626 5 O s 14 4.039311 1 C s 12 3.435801 1 C py 43 3.089301 2 O s Vector 68 Occ=0.000000D+00 E= 5.056926D-01 MO Center= -3.6D-02, 3.1D-01, -1.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.141073 6 N s 188 -12.907298 7 N s 97 -11.449266 4 C s 101 -9.799481 4 C s 14 7.791181 1 C s 10 7.539749 1 C s 190 -5.380315 7 N py 130 4.325637 5 O s 74 3.905643 3 N py 226 -3.865188 10 H s Vector 69 Occ=0.000000D+00 E= 5.217891D-01 MO Center= -2.5D-01, -6.8D-01, 6.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.668386 6 N s 10 6.038725 1 C s 97 -4.794729 4 C s 188 -4.516086 7 N s 206 -3.390616 8 H s 16 -3.053002 1 C py 130 2.521939 5 O s 43 -2.473821 2 O s 101 2.416434 4 C s 190 -2.424337 7 N py Vector 70 Occ=0.000000D+00 E= 5.370638D-01 MO Center= -1.3D-01, -1.8D-02, -1.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.080964 4 C s 159 -4.322808 6 N s 72 -3.181037 3 N s 10 3.083476 1 C s 101 3.024086 4 C s 188 2.180947 7 N s 190 1.597909 7 N py 93 -1.488161 4 C s 73 -1.432392 3 N px 11 1.340021 1 C px Vector 71 Occ=0.000000D+00 E= 5.601715D-01 MO Center= 2.3D-02, -6.9D-01, 3.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 19.272389 1 C s 97 12.039258 4 C s 14 5.955689 1 C s 101 5.515791 4 C s 188 -5.276331 7 N s 6 -5.011656 1 C s 72 -4.815953 3 N s 43 -4.488281 2 O s 73 -4.388047 3 N px 184 -4.195380 7 N s Vector 72 Occ=0.000000D+00 E= 5.796467D-01 MO Center= -3.3D-01, -1.4D+00, 1.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -12.771920 3 N s 10 11.932559 1 C s 14 9.572780 1 C s 68 -6.173297 3 N s 16 5.839294 1 C py 206 5.619811 8 H s 74 4.707044 3 N py 12 4.566247 1 C py 97 4.136786 4 C s 216 3.682324 9 H s Vector 73 Occ=0.000000D+00 E= 6.009371D-01 MO Center= -2.8D-01, 8.7D-02, -1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.275959 7 N s 159 -2.134755 6 N s 14 -2.014934 1 C s 10 -1.932920 1 C s 100 -1.765285 4 C pz 72 1.457237 3 N s 13 1.385500 1 C pz 190 1.373302 7 N py 130 -1.331656 5 O s 101 1.302191 4 C s Vector 74 Occ=0.000000D+00 E= 6.079999D-01 MO Center= 5.6D-01, -2.7D-02, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.195107 7 N s 72 8.902563 3 N s 68 6.904252 3 N s 14 -6.698391 1 C s 16 -5.565087 1 C py 99 5.372417 4 C py 159 -5.230555 6 N s 190 5.084750 7 N py 130 -5.017852 5 O s 101 4.674301 4 C s Vector 75 Occ=0.000000D+00 E= 6.293643D-01 MO Center= -1.8D-01, -6.9D-01, 1.7D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.574668 4 C s 10 -3.310118 1 C s 188 2.982330 7 N s 159 -2.588304 6 N s 99 -2.143505 4 C py 43 1.898905 2 O s 160 1.857555 6 N px 155 -1.640642 6 N s 68 -1.600016 3 N s 93 -1.465314 4 C s Vector 76 Occ=0.000000D+00 E= 6.318443D-01 MO Center= -1.6D-02, -3.1D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.360854 4 C s 159 -9.726082 6 N s 188 8.846647 7 N s 10 -7.946022 1 C s 99 -5.618168 4 C py 43 5.439558 2 O s 160 5.141453 6 N px 155 -4.798236 6 N s 93 -4.332889 4 C s 68 -4.177169 3 N s Vector 77 Occ=0.000000D+00 E= 6.597944D-01 MO Center= -2.3D-01, 9.4D-01, -1.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.237056 6 N s 216 7.521960 9 H s 72 -6.421033 3 N s 73 5.937165 3 N px 226 -5.837900 10 H s 102 -5.615481 4 C px 101 -4.777833 4 C s 161 4.531503 6 N py 97 -4.320186 4 C s 98 -4.215371 4 C px Vector 78 Occ=0.000000D+00 E= 6.630301D-01 MO Center= 7.6D-02, -2.5D-01, 4.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.851281 4 C s 11 -6.194022 1 C px 72 -5.618600 3 N s 184 4.976869 7 N s 43 -3.100550 2 O s 188 3.093603 7 N s 93 -2.832658 4 C s 39 -2.712279 2 O s 189 -2.535308 7 N px 98 2.466401 4 C px Vector 79 Occ=0.000000D+00 E= 6.933687D-01 MO Center= -1.8D-01, -5.6D-01, 8.3D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.389834 4 C pz 159 1.171476 6 N s 72 -1.140813 3 N s 26 -0.917484 1 C dxz 97 0.865936 4 C s 162 -0.803693 6 N pz 75 -0.788216 3 N pz 104 0.761893 4 C pz 14 0.719254 1 C s 213 -0.697724 8 H pz Vector 80 Occ=0.000000D+00 E= 7.228266D-01 MO Center= -5.8D-01, 4.6D-01, -7.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.665070 3 N s 155 -5.559768 6 N s 101 -4.712893 4 C s 73 4.596738 3 N px 12 -4.498453 1 C py 69 3.676961 3 N px 98 3.500077 4 C px 184 -3.482829 7 N s 159 -3.305173 6 N s 10 -3.238562 1 C s Vector 81 Occ=0.000000D+00 E= 7.267638D-01 MO Center= 1.9D-01, 5.4D-01, 4.5D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.927527 6 N s 113 0.897898 4 C dxz 12 0.883538 1 C py 162 0.857660 6 N pz 14 -0.837483 1 C s 184 -0.693412 7 N s 190 -0.696661 7 N py 101 0.653766 4 C s 43 0.647147 2 O s 160 0.614051 6 N px Vector 82 Occ=0.000000D+00 E= 7.323550D-01 MO Center= -2.5D-02, -5.4D-01, 6.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.935297 1 C s 101 -9.447865 4 C s 99 -6.592330 4 C py 72 -5.340304 3 N s 184 4.898412 7 N s 130 4.254467 5 O s 16 3.701253 1 C py 12 -3.147336 1 C py 161 2.984505 6 N py 70 -2.822054 3 N py Vector 83 Occ=0.000000D+00 E= 7.348075D-01 MO Center= -2.6D-01, 1.3D+00, -1.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.272821 4 C s 101 8.783956 4 C s 130 -6.908068 5 O s 14 -5.172373 1 C s 10 5.096980 1 C s 98 -5.055266 4 C px 99 4.868345 4 C py 16 -3.952180 1 C py 160 -3.795833 6 N px 132 3.484661 5 O py Vector 84 Occ=0.000000D+00 E= 7.740586D-01 MO Center= -4.1D-02, 6.1D-01, 1.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 1.306018 6 N s 113 -0.958484 4 C dxz 75 -0.833461 3 N pz 68 -0.779912 3 N s 160 -0.748498 6 N px 162 0.699207 6 N pz 98 -0.643491 4 C px 71 0.602571 3 N pz 158 -0.500919 6 N pz 97 -0.450994 4 C s Vector 85 Occ=0.000000D+00 E= 7.755595D-01 MO Center= 5.8D-01, 4.8D-02, 5.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.288640 6 N s 155 -6.841142 6 N s 101 -5.090885 4 C s 68 -4.568039 3 N s 160 -3.783146 6 N px 11 -3.656054 1 C px 73 -3.480029 3 N px 72 -3.414210 3 N s 188 3.379730 7 N s 98 -2.616853 4 C px Vector 86 Occ=0.000000D+00 E= 8.228146D-01 MO Center= 6.2D-01, 1.9D-01, 1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.487114 4 C s 188 9.937806 7 N s 159 -8.608551 6 N s 10 7.805297 1 C s 68 -6.099841 3 N s 43 -6.057206 2 O s 161 5.331217 6 N py 226 -4.694569 10 H s 160 4.629896 6 N px 156 3.616487 6 N px Vector 87 Occ=0.000000D+00 E= 8.315594D-01 MO Center= 2.6D-01, -1.6D-01, 1.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.354392 1 C s 188 1.305795 7 N s 97 1.297995 4 C s 159 -1.283532 6 N s 162 1.203631 6 N pz 187 1.198565 7 N pz 191 -1.093488 7 N pz 68 -1.007959 3 N s 71 -0.983415 3 N pz 75 0.919268 3 N pz Vector 88 Occ=0.000000D+00 E= 8.374877D-01 MO Center= -2.7D-01, -2.0D-02, 1.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.589687 3 N s 72 -10.636084 3 N s 188 8.730809 7 N s 184 -7.232915 7 N s 73 -4.881354 3 N px 155 -4.435973 6 N s 160 -4.057627 6 N px 64 -3.575854 3 N s 226 3.497949 10 H s 130 3.413451 5 O s Vector 89 Occ=0.000000D+00 E= 8.464408D-01 MO Center= 6.9D-01, -4.4D-01, 1.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.766042 6 N s 188 -18.235959 7 N s 14 10.554695 1 C s 10 9.334623 1 C s 101 -9.257546 4 C s 160 -6.794062 6 N px 155 -6.315578 6 N s 73 -4.670826 3 N px 72 -3.826621 3 N s 161 -3.574900 6 N py Vector 90 Occ=0.000000D+00 E= 8.577071D-01 MO Center= 4.7D-01, -2.0D-01, 1.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -9.119974 7 N s 159 8.858399 6 N s 101 -5.656580 4 C s 14 4.761501 1 C s 68 4.095639 3 N s 97 -3.882311 4 C s 184 3.171523 7 N s 155 -2.616077 6 N s 161 -2.261604 6 N py 10 -2.205334 1 C s Vector 91 Occ=0.000000D+00 E= 8.627897D-01 MO Center= -2.8D-01, -4.5D-01, 1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.854200 7 N s 10 7.463620 1 C s 101 7.209364 4 C s 68 -6.982683 3 N s 184 -6.894534 7 N s 14 -6.077867 1 C s 73 -5.496596 3 N px 159 -5.444465 6 N s 12 4.436933 1 C py 16 -4.209135 1 C py Vector 92 Occ=0.000000D+00 E= 8.701519D-01 MO Center= -3.2D-01, -9.3D-01, 8.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.093543 1 C dxz 213 -0.733480 8 H pz 71 -0.627837 3 N pz 191 0.586569 7 N pz 162 -0.563689 6 N pz 17 -0.545883 1 C pz 223 0.533590 9 H pz 184 0.523330 7 N s 187 -0.489392 7 N pz 104 0.407729 4 C pz Vector 93 Occ=0.000000D+00 E= 9.229563D-01 MO Center= 1.8D-01, -4.4D-01, 1.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 14.276992 6 N s 159 -10.544971 6 N s 101 9.039793 4 C s 16 -7.571095 1 C py 14 -7.404896 1 C s 43 -7.423190 2 O s 188 6.042195 7 N s 97 -5.900209 4 C s 184 -5.453430 7 N s 72 5.076468 3 N s Vector 94 Occ=0.000000D+00 E= 9.497396D-01 MO Center= -4.1D-01, -1.1D-01, -4.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.388163 7 N s 10 -9.231093 1 C s 11 -6.991041 1 C px 155 -6.452807 6 N s 68 6.055911 3 N s 12 -5.770827 1 C py 43 -5.673709 2 O s 188 -4.712856 7 N s 185 -4.357375 7 N px 97 -4.241309 4 C s Vector 95 Occ=0.000000D+00 E= 9.554902D-01 MO Center= 3.1D-01, -2.1D-01, 1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -2.866887 7 N s 159 2.838426 6 N s 184 2.311674 7 N s 155 -1.593025 6 N s 158 -1.449200 6 N pz 71 1.398365 3 N pz 187 1.390157 7 N pz 161 -1.191420 6 N py 130 1.146009 5 O s 99 -1.089155 4 C py Vector 96 Occ=0.000000D+00 E= 9.708642D-01 MO Center= 6.5D-01, -1.4D-01, 1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.988928 6 N s 188 -17.912916 7 N s 155 -10.762569 6 N s 10 7.967476 1 C s 99 -7.722469 4 C py 14 7.350187 1 C s 101 -6.862539 4 C s 190 -6.707163 7 N py 130 6.489034 5 O s 68 -6.066037 3 N s Vector 97 Occ=0.000000D+00 E= 1.008147D+00 MO Center= -3.5D-01, -7.7D-01, 6.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.439030 7 N s 10 7.174588 1 C s 69 -5.628161 3 N px 97 5.262618 4 C s 68 -4.446259 3 N s 99 -4.092130 4 C py 39 -3.438876 2 O s 155 -3.196684 6 N s 159 -3.209102 6 N s 11 3.098789 1 C px Vector 98 Occ=0.000000D+00 E= 1.031225D+00 MO Center= -3.7D-02, 2.1D-01, 1.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.341647 1 C dyz 71 -1.186248 3 N pz 158 -1.109922 6 N pz 115 0.800792 4 C dyz 100 0.647000 4 C pz 156 0.636363 6 N px 187 0.577203 7 N pz 13 0.569506 1 C pz 223 0.476430 9 H pz 191 -0.451837 7 N pz Vector 99 Occ=0.000000D+00 E= 1.064092D+00 MO Center= 1.9D-02, 1.3D-01, 2.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.579646 2 O s 101 -5.312674 4 C s 126 -4.593496 5 O s 97 -4.569759 4 C s 99 4.488152 4 C py 39 -4.340153 2 O s 16 3.473852 1 C py 155 3.173824 6 N s 93 3.129482 4 C s 14 3.056599 1 C s Vector 100 Occ=0.000000D+00 E= 1.071801D+00 MO Center= -9.4D-02, 5.0D-01, -5.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.999788 5 O s 99 -5.817525 4 C py 43 5.396812 2 O s 126 3.236848 5 O s 188 -3.248323 7 N s 128 -3.025791 5 O py 160 2.742028 6 N px 68 -2.687267 3 N s 12 2.538166 1 C py 226 -2.422639 10 H s Vector 101 Occ=0.000000D+00 E= 1.092431D+00 MO Center= -4.6D-01, -2.3D-02, 1.0D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.574585 7 N s 188 3.783881 7 N s 159 -3.170997 6 N s 11 -2.855131 1 C px 101 2.475530 4 C s 156 2.424121 6 N px 97 2.333727 4 C s 68 -2.195385 3 N s 43 -1.991191 2 O s 185 -1.947583 7 N px Vector 102 Occ=0.000000D+00 E= 1.099187D+00 MO Center= -6.1D-01, -5.2D-01, -4.8D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.684713 7 N s 184 7.752353 7 N s 159 -7.169998 6 N s 101 7.126820 4 C s 43 -5.250571 2 O s 14 -5.213657 1 C s 11 -5.168790 1 C px 16 -4.777065 1 C py 68 -4.490441 3 N s 97 4.419215 4 C s Vector 103 Occ=0.000000D+00 E= 1.113172D+00 MO Center= -5.2D-01, -5.1D-01, 4.3D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.916991 7 N s 10 -6.909619 1 C s 101 -5.537596 4 C s 14 4.575341 1 C s 69 4.483070 3 N px 97 4.498298 4 C s 16 4.016981 1 C py 188 -3.310444 7 N s 103 2.843438 4 C py 185 -2.711937 7 N px Vector 104 Occ=0.000000D+00 E= 1.152007D+00 MO Center= -7.5D-01, -1.3D+00, 7.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.862022 2 O pz 71 1.371284 3 N pz 17 1.214820 1 C pz 46 -1.162483 2 O pz 115 0.964574 4 C dyz 100 -0.800157 4 C pz 26 0.785070 1 C dxz 38 -0.632566 2 O pz 184 0.600206 7 N s 133 0.579867 5 O pz Vector 105 Occ=0.000000D+00 E= 1.181973D+00 MO Center= -4.8D-01, 7.2D-01, -9.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.267918 2 O s 184 -6.482581 7 N s 11 4.669565 1 C px 126 4.219620 5 O s 130 -3.657805 5 O s 12 3.300688 1 C py 14 2.225515 1 C s 155 2.205784 6 N s 72 2.175152 3 N s 226 -2.067768 10 H s Vector 106 Occ=0.000000D+00 E= 1.201223D+00 MO Center= -3.6D-01, -1.4D-01, -2.2D-03, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.357994 4 C s 68 -12.964970 3 N s 155 -8.856367 6 N s 184 8.231139 7 N s 11 -6.564927 1 C px 99 -5.668725 4 C py 72 -5.558763 3 N s 69 -4.970468 3 N px 156 4.361713 6 N px 12 3.342281 1 C py Vector 107 Occ=0.000000D+00 E= 1.218223D+00 MO Center= -1.4D-01, 1.2D+00, 4.6D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.281410 1 C s 68 -2.079416 3 N s 97 2.053183 4 C s 157 -2.047773 6 N py 184 -1.859419 7 N s 12 1.504425 1 C py 129 1.446758 5 O pz 6 -1.400079 1 C s 74 1.327546 3 N py 14 1.224984 1 C s Vector 108 Occ=0.000000D+00 E= 1.224307D+00 MO Center= -1.1D-01, 8.3D-01, -2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.124994 1 C s 68 -3.048268 3 N s 157 -2.240820 6 N py 188 -2.242221 7 N s 6 -2.017964 1 C s 29 -1.980434 1 C dzz 97 1.920711 4 C s 12 1.896296 1 C py 74 1.880192 3 N py 184 -1.827658 7 N s Vector 109 Occ=0.000000D+00 E= 1.248613D+00 MO Center= 1.3D-01, 1.2D+00, -4.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.895872 7 N s 157 -2.534205 6 N py 101 2.436402 4 C s 14 -2.411896 1 C s 184 -2.370524 7 N s 126 -2.210626 5 O s 68 2.104584 3 N s 97 1.955801 4 C s 99 1.799290 4 C py 39 1.649136 2 O s Vector 110 Occ=0.000000D+00 E= 1.257774D+00 MO Center= 9.2D-03, 8.4D-01, -6.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.401470 4 C s 101 2.716929 4 C s 10 2.459902 1 C s 72 -2.396039 3 N s 157 -2.243728 6 N py 126 -2.195068 5 O s 188 2.139112 7 N s 127 -1.717628 5 O px 39 1.646491 2 O s 12 1.568623 1 C py Vector 111 Occ=0.000000D+00 E= 1.307449D+00 MO Center= -5.5D-01, -1.0D-01, -2.5D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.863335 2 O s 126 -9.602320 5 O s 159 -8.975707 6 N s 12 8.130458 1 C py 97 7.827180 4 C s 188 7.426687 7 N s 184 -6.972801 7 N s 11 6.006612 1 C px 10 -5.904891 1 C s 155 5.442620 6 N s Vector 112 Occ=0.000000D+00 E= 1.332104D+00 MO Center= -5.1D-02, -8.7D-02, 6.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -12.667729 4 C s 10 12.546697 1 C s 12 8.865236 1 C py 159 8.711155 6 N s 188 -7.787621 7 N s 39 6.609486 2 O s 68 -6.330080 3 N s 70 5.016035 3 N py 72 -4.599454 3 N s 157 4.496271 6 N py Vector 113 Occ=0.000000D+00 E= 1.366595D+00 MO Center= 7.7D-02, 3.4D-02, 1.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.619374 7 N s 157 4.043996 6 N py 12 -3.291002 1 C py 98 -3.132214 4 C px 70 -3.004646 3 N py 99 -2.709562 4 C py 10 2.492773 1 C s 126 2.428758 5 O s 43 -2.398455 2 O s 97 2.354209 4 C s Vector 114 Occ=0.000000D+00 E= 1.374239D+00 MO Center= 2.6D-01, 3.9D-02, 8.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.792601 7 N s 157 5.766123 6 N py 98 -4.396862 4 C px 12 -4.070009 1 C py 10 3.976738 1 C s 159 3.488572 6 N s 126 3.305478 5 O s 99 -3.097686 4 C py 70 -3.063425 3 N py 186 2.852994 7 N py Vector 115 Occ=0.000000D+00 E= 1.417087D+00 MO Center= -2.2D-01, -1.5D+00, 1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.232617 1 C s 39 6.876986 2 O s 97 6.073238 4 C s 6 -4.804243 1 C s 11 4.195921 1 C px 184 -4.204910 7 N s 101 3.906277 4 C s 27 -3.823155 1 C dyy 24 -3.347818 1 C dxx 29 -3.043698 1 C dzz Vector 116 Occ=0.000000D+00 E= 1.435715D+00 MO Center= -3.0D-01, -1.8D-01, -7.4D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.929255 1 C s 99 2.140975 4 C py 126 -2.053161 5 O s 86 -1.723411 3 N dyz 26 1.338776 1 C dxz 216 -1.294101 9 H s 70 1.169763 3 N py 206 1.138528 8 H s 184 1.126387 7 N s 43 -0.983605 2 O s Vector 117 Occ=0.000000D+00 E= 1.438120D+00 MO Center= 1.9D-01, 6.7D-01, 3.9D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 11.850357 4 C py 10 10.384306 1 C s 126 -9.895272 5 O s 97 7.690041 4 C s 155 6.777054 6 N s 68 6.353692 3 N s 130 -6.307915 5 O s 69 4.917810 3 N px 184 -4.375500 7 N s 101 3.726659 4 C s Vector 118 Occ=0.000000D+00 E= 1.448203D+00 MO Center= -7.9D-01, 3.5D-01, -6.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.412365 1 C s 216 -6.172778 9 H s 73 -4.442250 3 N px 226 4.154044 10 H s 72 3.828517 3 N s 68 3.454461 3 N s 160 -3.041539 6 N px 98 2.947654 4 C px 99 2.867767 4 C py 159 -2.854470 6 N s Vector 119 Occ=0.000000D+00 E= 1.509043D+00 MO Center= -2.5D-01, 3.5D-01, -2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.140944 5 O s 184 8.433907 7 N s 155 -7.838442 6 N s 99 -7.712330 4 C py 159 -6.112949 6 N s 157 3.316507 6 N py 12 -3.207276 1 C py 98 3.108892 4 C px 11 -2.802009 1 C px 128 -2.698660 5 O py Vector 120 Occ=0.000000D+00 E= 1.528073D+00 MO Center= 3.3D-02, -1.4D-01, 6.4D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.190425 4 C s 156 -4.655248 6 N px 101 4.097905 4 C s 10 3.963722 1 C s 93 -3.863727 4 C s 98 -3.740945 4 C px 72 -3.536163 3 N s 111 -3.120178 4 C dxx 114 -3.128941 4 C dyy 130 -3.045064 5 O s Vector 121 Occ=0.000000D+00 E= 1.561096D+00 MO Center= -1.3D-01, 5.4D-01, 3.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.160279 6 N s 126 6.681017 5 O s 101 6.006976 4 C s 70 5.893020 3 N py 97 5.165001 4 C s 188 5.101381 7 N s 93 -4.845212 4 C s 11 -4.695287 1 C px 39 -4.277060 2 O s 111 -4.002155 4 C dxx Vector 122 Occ=0.000000D+00 E= 1.570976D+00 MO Center= -3.8D-01, 3.1D-01, -5.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -4.074659 6 N s 126 3.937014 5 O s 70 3.282473 3 N py 188 3.146567 7 N s 97 3.125528 4 C s 101 2.943769 4 C s 14 -2.616774 1 C s 99 -2.521128 4 C py 98 2.278436 4 C px 93 -2.241919 4 C s Vector 123 Occ=0.000000D+00 E= 1.580484D+00 MO Center= -1.0D-01, -3.6D-01, 5.5D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.037637 4 C s 68 -11.330726 3 N s 10 9.862100 1 C s 99 -9.610493 4 C py 72 -9.038273 3 N s 69 -7.347046 3 N px 155 -6.889335 6 N s 156 5.950406 6 N px 126 4.840581 5 O s 14 4.800193 1 C s Vector 124 Occ=0.000000D+00 E= 1.587049D+00 MO Center= 9.7D-02, -2.3D-01, 7.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.001203 4 C s 10 6.179139 1 C s 68 -5.506913 3 N s 72 -4.523450 3 N s 99 -3.584848 4 C py 69 -3.338507 3 N px 14 2.614584 1 C s 73 -1.933743 3 N px 24 -1.895110 1 C dxx 156 1.694427 6 N px Vector 125 Occ=0.000000D+00 E= 1.599373D+00 MO Center= 2.5D-01, 4.0D-01, -1.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.119114 4 C s 99 -8.661209 4 C py 126 7.780885 5 O s 156 7.424164 6 N px 155 -7.366842 6 N s 188 6.751122 7 N s 159 -6.663388 6 N s 10 -5.653223 1 C s 225 -5.365974 10 H s 160 5.210898 6 N px Vector 126 Occ=0.000000D+00 E= 1.647223D+00 MO Center= 7.7D-02, -1.6D-02, 5.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.943625 3 N s 155 -6.381261 6 N s 184 -5.681591 7 N s 69 4.914577 3 N px 156 4.107830 6 N px 11 4.040825 1 C px 126 -3.405364 5 O s 101 -3.356177 4 C s 215 2.947043 9 H s 64 -2.895292 3 N s Vector 127 Occ=0.000000D+00 E= 1.716845D+00 MO Center= 6.4D-01, 1.1D-01, 1.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 1.583509 7 N dyz 173 1.493253 6 N dyz 171 1.375172 6 N dxz 187 1.275048 7 N pz 155 1.074960 6 N s 158 -1.026676 6 N pz 99 0.851841 4 C py 200 -0.855256 7 N dxz 97 -0.673774 4 C s 157 -0.661101 6 N py Vector 128 Occ=0.000000D+00 E= 1.747619D+00 MO Center= -1.4D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.475954 3 N s 12 -6.546038 1 C py 69 5.736347 3 N px 10 -4.366369 1 C s 39 -4.224390 2 O s 184 4.005832 7 N s 72 3.717520 3 N s 156 -3.487637 6 N px 155 3.227333 6 N s 97 -3.141650 4 C s Vector 129 Occ=0.000000D+00 E= 1.827894D+00 MO Center= 1.4D-01, 2.7D-01, 3.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.385755 3 N s 97 -7.971986 4 C s 10 -5.073865 1 C s 159 4.571672 6 N s 70 -3.307121 3 N py 98 -3.039298 4 C px 155 2.994020 6 N s 184 2.846436 7 N s 188 -2.666439 7 N s 69 2.565757 3 N px Vector 130 Occ=0.000000D+00 E= 1.849624D+00 MO Center= -4.9D-01, -2.4D-01, -1.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.446279 4 C s 55 1.204189 2 O dxz 113 -1.197335 4 C dxz 142 1.068977 5 O dxz 68 -1.023261 3 N s 155 -0.996136 6 N s 57 -0.751364 2 O dyz 26 -0.717447 1 C dxz 71 -0.704869 3 N pz 173 0.604918 6 N dyz Vector 131 Occ=0.000000D+00 E= 1.885339D+00 MO Center= -2.4D-02, 4.8D-02, 2.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.933576 7 N s 10 -9.831201 1 C s 68 6.897007 3 N s 14 -5.921727 1 C s 69 5.320477 3 N px 101 4.865831 4 C s 11 -4.812968 1 C px 12 -4.090222 1 C py 97 -4.037028 4 C s 72 3.992849 3 N s Vector 132 Occ=0.000000D+00 E= 1.941959D+00 MO Center= 4.0D-01, -5.6D-01, 1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.407148 7 N s 155 -9.278169 6 N s 186 6.359319 7 N py 157 5.541954 6 N py 10 -5.339616 1 C s 99 -4.369401 4 C py 97 3.979426 4 C s 180 -3.775755 7 N s 188 -3.769326 7 N s 12 -3.673038 1 C py Vector 133 Occ=0.000000D+00 E= 1.960616D+00 MO Center= -1.1D-01, 1.5D-01, 1.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.244867 3 N s 155 5.535013 6 N s 87 -2.807436 3 N dzz 12 -2.609838 1 C py 72 -2.594057 3 N s 97 -2.511515 4 C s 215 -2.259869 9 H s 64 -2.193291 3 N s 24 -2.008981 1 C dxx 27 -1.993445 1 C dyy Vector 134 Occ=0.000000D+00 E= 2.012727D+00 MO Center= 2.3D-01, -6.6D-02, 7.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -11.074846 7 N s 155 10.094474 6 N s 11 5.620784 1 C px 185 4.780448 7 N px 68 3.896797 3 N s 98 -3.084772 4 C px 156 -3.031163 6 N px 97 -2.388349 4 C s 188 -2.393491 7 N s 10 2.297115 1 C s Vector 135 Occ=0.000000D+00 E= 2.021669D+00 MO Center= -1.7D-01, -9.7D-02, 4.0D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.375946 7 N s 155 -1.754750 6 N s 113 1.707874 4 C dxz 26 -1.510646 1 C dxz 86 1.446454 3 N dyz 173 -1.136647 6 N dyz 28 1.114497 1 C dyz 55 1.093266 2 O dxz 202 -1.095291 7 N dyz 142 -0.933477 5 O dxz Vector 136 Occ=0.000000D+00 E= 2.042996D+00 MO Center= 3.0D-01, 9.6D-02, 7.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.526506 6 N s 159 -13.371264 6 N s 188 7.824675 7 N s 68 -6.754713 3 N s 101 5.397023 4 C s 72 5.175376 3 N s 14 -4.180320 1 C s 160 4.044195 6 N px 225 -4.024078 10 H s 73 3.785263 3 N px Vector 137 Occ=0.000000D+00 E= 2.048787D+00 MO Center= -4.6D-01, -9.4D-01, 4.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.146064 6 N s 159 -4.986853 6 N s 188 3.068957 7 N s 68 -2.588128 3 N s 28 2.148557 1 C dyz 160 1.935141 6 N px 101 1.819927 4 C s 57 1.657852 2 O dyz 161 1.561478 6 N py 72 1.551290 3 N s Vector 138 Occ=0.000000D+00 E= 2.115877D+00 MO Center= 1.4D-01, -4.2D-01, 9.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.919907 3 N s 10 -4.797639 1 C s 99 3.770747 4 C py 157 -3.301145 6 N py 186 -3.023698 7 N py 159 -2.944131 6 N s 155 2.923272 6 N s 201 -2.702380 7 N dyy 184 2.606362 7 N s 185 -2.559008 7 N px Vector 139 Occ=0.000000D+00 E= 2.142362D+00 MO Center= 6.8D-03, 1.1D-01, 2.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.875081 9 H s 72 6.000042 3 N s 39 -5.310574 2 O s 159 5.148822 6 N s 188 -4.900171 7 N s 225 4.819143 10 H s 114 4.709221 4 C dyy 184 4.101248 7 N s 126 -3.997756 5 O s 82 -3.817449 3 N dxx Vector 140 Occ=0.000000D+00 E= 2.175070D+00 MO Center= -2.4D-01, -5.2D-01, 6.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.823312 2 O s 184 5.162231 7 N s 205 -4.590622 8 H s 114 4.257047 4 C dyy 68 3.489725 3 N s 225 3.331377 10 H s 40 3.289033 2 O px 27 -3.096584 1 C dyy 25 -2.892556 1 C dxy 155 -2.665104 6 N s Vector 141 Occ=0.000000D+00 E= 2.209317D+00 MO Center= 2.1D-01, -7.7D-01, 1.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.989508 7 N s 188 -8.206024 7 N s 155 -6.455236 6 N s 159 4.271994 6 N s 25 3.938352 1 C dxy 68 -3.906388 3 N s 180 -3.703790 7 N s 14 3.534772 1 C s 203 -3.047625 7 N dzz 198 -2.946395 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.226903D+00 MO Center= -1.5D-01, 1.5D+00, -1.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 2.749235 4 C dyz 144 2.053084 5 O dyz 129 -1.341914 5 O pz 184 -1.084325 7 N s 171 -0.941029 6 N dxz 155 0.767291 6 N s 114 0.757082 4 C dyy 26 0.731614 1 C dxz 158 0.691856 6 N pz 28 0.649005 1 C dyz Vector 143 Occ=0.000000D+00 E= 2.245271D+00 MO Center= 3.6D-01, -1.7D-01, 9.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.763404 7 N s 184 -5.208623 7 N s 14 -3.144807 1 C s 215 3.130423 9 H s 130 -2.715302 5 O s 12 -2.583547 1 C py 43 -2.563177 2 O s 225 2.504442 10 H s 159 -2.398617 6 N s 99 2.357123 4 C py Vector 144 Occ=0.000000D+00 E= 2.389995D+00 MO Center= 1.5D-01, 4.8D-01, 1.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.541379 6 N s 155 -5.449909 6 N s 188 -5.373849 7 N s 39 -4.865567 2 O s 225 -4.348173 10 H s 169 3.915294 6 N dxx 72 -3.865634 3 N s 112 3.880894 4 C dxy 10 3.565812 1 C s 151 3.523448 6 N s Vector 145 Occ=0.000000D+00 E= 2.401356D+00 MO Center= -4.7D-01, -1.0D+00, 6.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 5.284988 8 H s 215 -4.663043 9 H s 155 -3.628389 6 N s 68 -3.342043 3 N s 69 -3.319959 3 N px 82 3.287648 3 N dxx 39 -3.165342 2 O s 159 3.078072 6 N s 70 2.633875 3 N py 41 2.609692 2 O py Vector 146 Occ=0.000000D+00 E= 2.548831D+00 MO Center= -2.4D-01, -9.7D-01, 9.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.682428 2 O s 225 -4.102052 10 H s 12 3.948803 1 C py 41 3.333556 2 O py 156 2.843747 6 N px 157 2.667473 6 N py 11 2.510972 1 C px 6 -2.458827 1 C s 27 -2.391477 1 C dyy 40 2.393752 2 O px Vector 147 Occ=0.000000D+00 E= 2.597159D+00 MO Center= -4.2D-01, -1.2D+00, 9.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.125324 2 O s 25 -4.167480 1 C dxy 12 3.089059 1 C py 14 2.197100 1 C s 184 2.183141 7 N s 205 -2.189030 8 H s 41 2.054699 2 O py 24 -1.975915 1 C dxx 68 -1.776993 3 N s 6 -1.698101 1 C s Vector 148 Occ=0.000000D+00 E= 2.669049D+00 MO Center= 4.6D-02, 1.2D+00, -7.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.078100 4 C dxy 159 -3.766868 6 N s 188 3.002809 7 N s 25 2.945026 1 C dxy 126 2.686311 5 O s 14 -2.321425 1 C s 101 2.278834 4 C s 155 2.220681 6 N s 39 -2.139474 2 O s 172 -1.883787 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.714837D+00 MO Center= -2.5D-01, 1.9D+00, -1.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.035460 5 O s 99 -7.400468 4 C py 128 -6.218894 5 O py 39 -6.079453 2 O s 184 5.062891 7 N s 93 -4.638431 4 C s 12 -4.567869 1 C py 155 -4.445073 6 N s 114 -4.128713 4 C dyy 97 -3.423473 4 C s Vector 150 Occ=0.000000D+00 E= 2.808657D+00 MO Center= -6.4D-01, -1.8D+00, 1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.601791 4 C s 68 -4.482195 3 N s 14 -4.393622 1 C s 16 -4.223684 1 C py 39 3.504267 2 O s 43 -3.447759 2 O s 10 2.937204 1 C s 188 2.922875 7 N s 72 2.414014 3 N s 159 -2.401034 6 N s Vector 151 Occ=0.000000D+00 E= 2.884207D+00 MO Center= -2.4D-01, -5.2D-01, 4.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.662423 1 C pz 5 -1.176382 1 C pz 96 0.804638 4 C pz 92 -0.575045 4 C pz 13 -0.570546 1 C pz 68 0.566828 3 N s 160 -0.549176 6 N px 97 -0.527973 4 C s 84 -0.521219 3 N dxz 75 0.487541 3 N pz Vector 152 Occ=0.000000D+00 E= 2.909284D+00 MO Center= -1.9D-01, 7.2D-01, -6.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.684662 4 C pz 92 -1.145315 4 C pz 9 -0.841240 1 C pz 100 -0.754046 4 C pz 144 0.606472 5 O dyz 5 0.571597 1 C pz 115 0.484438 4 C dyz 13 0.408148 1 C pz 129 -0.409597 5 O pz 57 0.397377 2 O dyz Vector 153 Occ=0.000000D+00 E= 3.089595D+00 MO Center= 3.1D-02, 5.3D-01, -6.2D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.315476 7 N s 69 5.103488 3 N px 215 4.999349 9 H s 225 -4.783578 10 H s 156 4.110717 6 N px 159 -4.067147 6 N s 188 2.656633 7 N s 11 -2.555947 1 C px 72 2.393921 3 N s 14 -2.222738 1 C s Vector 154 Occ=0.000000D+00 E= 3.197642D+00 MO Center= -5.7D-01, 6.1D-01, -1.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.473557 5 O s 39 5.280283 2 O s 43 -3.222994 2 O s 99 -2.227266 4 C py 143 -2.199309 5 O dyy 140 -2.065927 5 O dxx 145 -2.053454 5 O dzz 130 -1.857867 5 O s 184 -1.820370 7 N s 155 -1.752255 6 N s Vector 155 Occ=0.000000D+00 E= 3.232146D+00 MO Center= -6.3D-01, -2.0D-01, -3.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.397550 5 O s 39 -7.175360 2 O s 12 -3.218633 1 C py 184 2.934492 7 N s 99 -2.641231 4 C py 159 2.281404 6 N s 188 -2.091054 7 N s 155 -2.068505 6 N s 53 2.019014 2 O dxx 56 1.882659 2 O dyy Vector 156 Occ=0.000000D+00 E= 3.249193D+00 MO Center= -1.8D-01, -3.3D-01, 4.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.939061 5 O s 39 -1.574798 2 O s 20 1.548702 1 C dxz 99 -1.036210 4 C py 26 -0.988719 1 C dxz 155 -0.830944 6 N s 184 0.773615 7 N s 107 -0.698114 4 C dxz 109 -0.636277 4 C dyz 14 0.572661 1 C s Vector 157 Occ=0.000000D+00 E= 3.273333D+00 MO Center= -2.5D-01, 5.0D-02, 3.3D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.674331 2 O s 126 -2.335957 5 O s 184 -2.336343 7 N s 99 2.060165 4 C py 155 1.931721 6 N s 69 1.792189 3 N px 72 1.778749 3 N s 114 -1.454552 4 C dyy 22 -1.343892 1 C dyz 68 1.284919 3 N s Vector 158 Occ=0.000000D+00 E= 3.293618D+00 MO Center= -1.3D-01, 5.8D-01, -4.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.104110 7 N s 99 -4.575549 4 C py 126 4.203549 5 O s 72 -4.100694 3 N s 155 -4.002758 6 N s 39 -3.798801 2 O s 69 -3.628708 3 N px 68 -3.589565 3 N s 156 3.087812 6 N px 114 3.019955 4 C dyy Vector 159 Occ=0.000000D+00 E= 3.326199D+00 MO Center= -2.0D-01, 4.7D-01, -4.7D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.465545 7 N s 99 -1.765889 4 C py 155 -1.684323 6 N s 126 1.553852 5 O s 107 1.349164 4 C dxz 68 -1.296201 3 N s 39 -1.281519 2 O s 72 -1.273138 3 N s 157 1.254501 6 N py 113 -1.179075 4 C dxz Vector 160 Occ=0.000000D+00 E= 3.400918D+00 MO Center= -2.9D-01, 4.3D-01, -4.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.368649 4 C s 68 -3.921090 3 N s 155 -3.371545 6 N s 99 -3.294365 4 C py 184 3.105808 7 N s 10 -2.386719 1 C s 11 -2.055885 1 C px 130 1.561626 5 O s 159 -1.496818 6 N s 95 1.483455 4 C py Vector 161 Occ=0.000000D+00 E= 3.440761D+00 MO Center= -1.6D-01, 5.0D-01, -3.6D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.517091 4 C dyz 115 -1.253507 4 C dyz 28 -1.022403 1 C dyz 22 1.001490 1 C dyz 26 -0.790351 1 C dxz 10 -0.783443 1 C s 97 -0.634423 4 C s 20 0.607115 1 C dxz 184 0.597254 7 N s 126 0.405371 5 O s Vector 162 Occ=0.000000D+00 E= 3.449543D+00 MO Center= -1.2D-01, -8.9D-02, 2.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.429388 7 N s 10 4.073833 1 C s 126 -3.612573 5 O s 155 3.057586 6 N s 159 -2.037167 6 N s 11 1.933535 1 C px 39 1.895457 2 O s 99 1.756441 4 C py 12 1.673084 1 C py 101 1.643244 4 C s Vector 163 Occ=0.000000D+00 E= 3.465540D+00 MO Center= -2.7D-01, 2.0D-01, -2.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -3.568158 6 N s 97 3.316558 4 C s 156 2.535406 6 N px 10 2.203414 1 C s 225 -1.737280 10 H s 112 -1.697546 4 C dxy 98 1.659641 4 C px 39 1.595848 2 O s 25 -1.468137 1 C dxy 72 -1.443510 3 N s Vector 164 Occ=0.000000D+00 E= 3.531557D+00 MO Center= -2.2D-01, 5.0D-01, -4.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.777668 3 N s 97 -2.678722 4 C s 112 -2.450849 4 C dxy 69 2.333714 3 N px 94 2.192907 4 C px 98 2.062110 4 C px 99 1.987171 4 C py 70 1.731911 3 N py 27 -1.555328 1 C dyy 39 1.367167 2 O s Vector 165 Occ=0.000000D+00 E= 3.572618D+00 MO Center= 2.8D-03, 1.4D-01, 1.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.102583 3 N s 155 3.812462 6 N s 69 3.434646 3 N px 10 -3.112288 1 C s 68 2.959074 3 N s 215 2.893016 9 H s 126 -2.685288 5 O s 99 2.424144 4 C py 112 -2.251985 4 C dxy 184 -1.942439 7 N s Vector 166 Occ=0.000000D+00 E= 3.620735D+00 MO Center= -1.7D-01, -3.2D-01, 4.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.264148 1 C s 97 -3.404851 4 C s 70 2.961540 3 N py 99 2.247860 4 C py 215 2.094740 9 H s 69 1.730112 3 N px 184 1.715727 7 N s 7 -1.566176 1 C px 72 1.456814 3 N s 29 -1.394408 1 C dzz Vector 167 Occ=0.000000D+00 E= 3.662470D+00 MO Center= 2.2D-01, 9.6D-02, 6.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.192662 2 O s 184 -3.722005 7 N s 159 3.163358 6 N s 188 -2.777865 7 N s 25 -2.656404 1 C dxy 126 -2.640426 5 O s 10 2.604295 1 C s 155 2.582655 6 N s 12 2.490231 1 C py 185 1.781205 7 N px Vector 168 Occ=0.000000D+00 E= 3.678596D+00 MO Center= -6.5D-02, -8.2D-02, 1.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.028289 7 N s 10 4.874110 1 C s 159 4.154380 6 N s 39 3.892029 2 O s 188 -3.727580 7 N s 126 -3.523485 5 O s 155 3.125373 6 N s 12 2.978683 1 C py 25 -2.533523 1 C dxy 185 2.179664 7 N px Vector 169 Occ=0.000000D+00 E= 3.704986D+00 MO Center= -2.2D-01, -2.9D-02, -5.1D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.399845 2 O s 10 -2.962545 1 C s 8 2.063358 1 C py 25 -1.915628 1 C dxy 97 -1.883403 4 C s 126 1.803285 5 O s 215 1.646089 9 H s 68 -1.616882 3 N s 95 -1.500706 4 C py 73 1.404006 3 N px Vector 170 Occ=0.000000D+00 E= 3.756323D+00 MO Center= -2.7D-01, -2.6D+00, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.209809 8 H pz 213 -0.710240 8 H pz 26 0.611080 1 C dxz 17 -0.315858 1 C pz 46 0.312653 2 O pz 191 0.309191 7 N pz 57 0.303527 2 O dyz 28 -0.285162 1 C dyz 20 -0.266422 1 C dxz 55 -0.260363 2 O dxz Vector 171 Occ=0.000000D+00 E= 3.785595D+00 MO Center= -4.7D-01, 3.8D-01, -6.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 0.832654 4 C dyz 220 0.816206 9 H pz 10 -0.737473 1 C s 184 0.733853 7 N s 68 0.704658 3 N s 67 0.653793 3 N pz 39 -0.639588 2 O s 12 -0.603603 1 C py 154 0.604991 6 N pz 84 0.584836 3 N dxz Vector 172 Occ=0.000000D+00 E= 3.835014D+00 MO Center= -9.9D-02, -2.3D-02, 1.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.215469 3 N s 97 -5.546989 4 C s 99 5.329475 4 C py 155 4.793992 6 N s 69 4.651605 3 N px 126 -4.551723 5 O s 10 -4.190347 1 C s 72 3.772100 3 N s 156 -2.903727 6 N px 12 -2.545616 1 C py Vector 173 Occ=0.000000D+00 E= 3.931035D+00 MO Center= 3.2D-01, 3.7D-01, 2.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.618358 7 N s 97 2.987615 4 C s 39 -2.713339 2 O s 10 -2.116063 1 C s 12 -2.116794 1 C py 188 2.010936 7 N s 111 -1.890006 4 C dxx 226 -1.741561 10 H s 93 -1.703324 4 C s 112 -1.664858 4 C dxy Vector 174 Occ=0.000000D+00 E= 3.956119D+00 MO Center= 1.0D+00, -4.8D-02, 1.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.583008 4 C s 99 -1.122531 4 C py 183 -1.082068 7 N pz 184 1.053584 7 N s 155 -0.993651 6 N s 156 0.897800 6 N px 126 0.888892 5 O s 179 0.860050 7 N pz 157 0.803469 6 N py 225 -0.729400 10 H s Vector 175 Occ=0.000000D+00 E= 4.036269D+00 MO Center= -3.5D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.707642 3 N s 184 -3.152114 7 N s 155 2.989975 6 N s 99 2.322499 4 C py 11 2.060410 1 C px 12 -2.060997 1 C py 70 -1.965626 3 N py 69 1.848488 3 N px 188 -1.826505 7 N s 97 -1.648373 4 C s Vector 176 Occ=0.000000D+00 E= 4.051955D+00 MO Center= -9.3D-01, 9.5D-02, -8.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.363396 3 N pz 67 1.241161 3 N pz 63 -0.972250 3 N pz 220 -0.673988 9 H pz 183 0.574762 7 N pz 223 0.503795 9 H pz 13 0.458110 1 C pz 187 -0.453537 7 N pz 179 -0.440313 7 N pz 115 -0.394152 4 C dyz Vector 177 Occ=0.000000D+00 E= 4.065644D+00 MO Center= 7.3D-02, -1.3D-01, 4.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.790418 1 C dxy 39 -2.008624 2 O s 226 -1.767668 10 H s 216 1.652331 9 H s 73 1.380429 3 N px 156 1.312715 6 N px 160 1.280382 6 N px 10 1.206190 1 C s 14 1.108116 1 C s 184 1.028084 7 N s Vector 178 Occ=0.000000D+00 E= 4.101437D+00 MO Center= 8.1D-01, 1.6D-01, 1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 -1.195116 6 N pz 68 1.178527 3 N s 154 1.119481 6 N pz 155 1.042440 6 N s 156 -0.865157 6 N px 183 -0.868959 7 N pz 150 -0.860382 6 N pz 97 -0.845682 4 C s 12 -0.825542 1 C py 99 0.784383 4 C py Vector 179 Occ=0.000000D+00 E= 4.124888D+00 MO Center= 3.3D-01, 1.5D-01, 4.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.298332 7 N s 157 2.923813 6 N py 39 -2.472232 2 O s 98 -2.214315 4 C px 12 -2.086955 1 C py 70 -1.748636 3 N py 25 1.640822 1 C dxy 186 1.548301 7 N py 82 -1.240818 3 N dxx 188 1.204737 7 N s Vector 180 Occ=0.000000D+00 E= 4.174365D+00 MO Center= -4.7D-01, -1.0D+00, 6.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 3.777006 4 C py 68 3.752005 3 N s 184 -3.590085 7 N s 159 3.308865 6 N s 155 3.264531 6 N s 126 -3.096416 5 O s 97 -2.864352 4 C s 188 -2.637490 7 N s 72 1.974301 3 N s 11 1.918976 1 C px Vector 181 Occ=0.000000D+00 E= 4.218856D+00 MO Center= 4.7D-01, 1.7D-01, 7.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.926437 6 N s 68 3.343363 3 N s 184 2.263586 7 N s 93 -2.079503 4 C s 69 2.016760 3 N px 156 -1.998837 6 N px 114 -1.964794 4 C dyy 111 -1.946353 4 C dxx 101 1.856511 4 C s 159 -1.798010 6 N s Vector 182 Occ=0.000000D+00 E= 4.320006D+00 MO Center= -4.1D-02, -4.3D-01, 6.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.114512 3 N s 97 -3.561796 4 C s 69 2.887157 3 N px 70 -2.617003 3 N py 11 2.483829 1 C px 155 2.364587 6 N s 39 2.315472 2 O s 10 -2.229341 1 C s 72 2.019211 3 N s 98 -1.953979 4 C px Vector 183 Occ=0.000000D+00 E= 4.330272D+00 MO Center= -3.9D-01, 2.1D-01, -3.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.816923 4 C s 68 -4.151987 3 N s 114 3.201040 4 C dyy 69 -3.144418 3 N px 156 3.157453 6 N px 99 -2.789101 4 C py 155 -2.763113 6 N s 184 -2.179328 7 N s 11 1.890612 1 C px 39 1.639984 2 O s Vector 184 Occ=0.000000D+00 E= 4.867389D+00 MO Center= 4.9D-02, 7.3D-03, 4.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.347981 3 N dyz 167 0.935939 6 N dyz 86 -0.909657 3 N dyz 196 0.818091 7 N dyz 173 -0.785091 6 N dyz 202 -0.709828 7 N dyz 194 0.671981 7 N dxz 200 -0.442904 7 N dxz 13 -0.226560 1 C pz 129 -0.209440 5 O pz Vector 185 Occ=0.000000D+00 E= 4.901096D+00 MO Center= 1.0D+00, 9.6D-02, 1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.188124 6 N dxz 194 1.046599 7 N dxz 167 -0.962787 6 N dyz 171 -0.869615 6 N dxz 200 -0.713180 7 N dxz 173 0.640878 6 N dyz 196 0.558355 7 N dyz 26 -0.465901 1 C dxz 184 -0.414975 7 N s 187 0.359472 7 N pz Vector 186 Occ=0.000000D+00 E= 4.914041D+00 MO Center= 6.3D-01, -5.8D-01, 1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.772993 7 N s 6 -3.246333 1 C s 24 -2.633487 1 C dxx 27 -2.125810 1 C dyy 185 -2.048617 7 N px 181 -1.955331 7 N px 68 -1.772115 3 N s 7 -1.740546 1 C px 198 1.714618 7 N dxx 11 -1.534945 1 C px Vector 187 Occ=0.000000D+00 E= 4.950265D+00 MO Center= 6.8D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.619670 7 N dyz 202 -1.226319 7 N dyz 194 -0.795004 7 N dxz 80 -0.620190 3 N dyz 200 0.580589 7 N dxz 28 0.553272 1 C dyz 86 0.553197 3 N dyz 187 -0.463244 7 N pz 158 0.448291 6 N pz 78 -0.376403 3 N dxz Vector 188 Occ=0.000000D+00 E= 4.981330D+00 MO Center= 2.8D-05, 6.4D-02, 2.3D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.459659 1 C s 97 -3.290493 4 C s 155 2.658956 6 N s 184 -2.595626 7 N s 93 1.667190 4 C s 66 -1.426170 3 N py 95 -1.343810 4 C py 39 -1.275156 2 O s 83 -1.237209 3 N dxy 186 -1.228205 7 N py Vector 189 Occ=0.000000D+00 E= 4.993895D+00 MO Center= 3.6D-01, 3.4D-01, 5.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 1.338129 6 N dyz 173 -1.091139 6 N dyz 80 -1.040598 3 N dyz 10 0.941241 1 C s 86 0.892968 3 N dyz 165 0.676517 6 N dxz 26 -0.633701 1 C dxz 171 -0.582461 6 N dxz 115 0.567857 4 C dyz 194 0.502498 7 N dxz Vector 190 Occ=0.000000D+00 E= 5.022912D+00 MO Center= -8.4D-01, -2.8D-02, -6.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.643669 3 N dxz 84 -1.485630 3 N dxz 28 0.645641 1 C dyz 115 -0.573090 4 C dyz 80 -0.534196 3 N dyz 38 -0.510456 2 O pz 86 0.486170 3 N dyz 42 0.471983 2 O pz 34 0.423332 2 O pz 129 0.369757 5 O pz Vector 191 Occ=0.000000D+00 E= 5.072064D+00 MO Center= 6.5D-01, 1.3D-02, 1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.360837 6 N dxz 171 -1.290052 6 N dxz 194 -1.086225 7 N dxz 200 1.080048 7 N dxz 26 0.740627 1 C dxz 80 0.568097 3 N dyz 86 -0.526413 3 N dyz 78 0.509255 3 N dxz 10 0.419209 1 C s 84 -0.405970 3 N dxz Vector 192 Occ=0.000000D+00 E= 5.091481D+00 MO Center= 1.7D-01, 3.5D-01, 2.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.263471 3 N s 184 3.923133 7 N s 97 -2.644435 4 C s 10 -2.451543 1 C s 188 -2.447892 7 N s 157 2.292723 6 N py 159 2.235897 6 N s 186 1.898839 7 N py 126 1.544562 5 O s 155 -1.407913 6 N s Vector 193 Occ=0.000000D+00 E= 5.110067D+00 MO Center= -8.7D-01, -1.7D+00, 8.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.406897 2 O pz 34 -1.140894 2 O pz 42 -0.893904 2 O pz 78 0.771988 3 N dxz 84 -0.773248 3 N dxz 46 0.438406 2 O pz 17 -0.412051 1 C pz 13 0.302281 1 C pz 28 0.288802 1 C dyz 71 -0.262506 3 N pz Vector 194 Occ=0.000000D+00 E= 5.119554D+00 MO Center= -5.6D-02, 4.8D-01, -2.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.825350 1 C s 184 -2.719486 7 N s 155 -2.096746 6 N s 215 1.641364 9 H s 25 1.230100 1 C dxy 65 1.222462 3 N px 82 -1.047748 3 N dxx 97 0.962007 4 C s 185 0.964388 7 N px 98 0.857343 4 C px Vector 195 Occ=0.000000D+00 E= 5.154376D+00 MO Center= 6.6D-01, 1.4D-01, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.565315 3 N s 170 2.178633 6 N dxy 155 -2.042650 6 N s 157 -2.011741 6 N py 126 -1.783781 5 O s 101 -1.730427 4 C s 14 1.675468 1 C s 98 1.579284 4 C px 39 1.509722 2 O s 93 1.363806 4 C s Vector 196 Occ=0.000000D+00 E= 5.206024D+00 MO Center= -2.8D-01, 2.2D+00, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.489656 5 O pz 121 -1.204779 5 O pz 129 -0.887038 5 O pz 133 0.511730 5 O pz 104 -0.479376 4 C pz 171 0.463230 6 N dxz 165 -0.373560 6 N dxz 84 -0.368295 3 N dxz 78 0.304992 3 N dxz 115 -0.300844 4 C dyz Vector 197 Occ=0.000000D+00 E= 5.228209D+00 MO Center= 1.7D-01, 2.7D-02, 5.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.659429 7 N s 68 2.279383 3 N s 126 1.977702 5 O s 12 -1.941841 1 C py 170 -1.908872 6 N dxy 185 -1.819264 7 N px 83 -1.544283 3 N dxy 199 -1.510765 7 N dxy 6 -1.434557 1 C s 11 -1.390212 1 C px Vector 198 Occ=0.000000D+00 E= 5.277626D+00 MO Center= 7.0D-01, -2.0D-01, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.903282 6 N s 184 -5.831070 7 N s 186 -2.418349 7 N py 39 1.962660 2 O s 12 1.939099 1 C py 159 -1.810751 6 N s 11 1.712327 1 C px 199 1.602767 7 N dxy 193 -1.325468 7 N dxy 97 -1.202400 4 C s Vector 199 Occ=0.000000D+00 E= 5.301416D+00 MO Center= -4.7D-01, -4.0D-02, -2.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.667181 6 N s 188 3.478828 7 N s 101 3.348357 4 C s 68 3.059465 3 N s 155 3.069666 6 N s 83 3.008777 3 N dxy 14 -2.888853 1 C s 99 2.222026 4 C py 93 -1.975757 4 C s 186 -1.687113 7 N py Vector 200 Occ=0.000000D+00 E= 5.329848D+00 MO Center= 5.6D-01, 2.1D-01, 9.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.263620 6 N s 184 -2.127346 7 N s 99 1.866124 4 C py 126 -1.420811 5 O s 156 -1.249916 6 N px 130 -1.012275 5 O s 159 0.996364 6 N s 170 -0.980221 6 N dxy 98 -0.973358 4 C px 112 0.963597 4 C dxy Vector 201 Occ=0.000000D+00 E= 5.396656D+00 MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.122255 1 C s 188 -2.108153 7 N s 159 1.633393 6 N s 216 -1.348140 9 H s 14 1.305177 1 C s 73 -1.277284 3 N px 160 -1.147958 6 N px 24 -1.130023 1 C dxx 6 -1.123041 1 C s 85 1.099045 3 N dyy Vector 202 Occ=0.000000D+00 E= 5.595548D+00 MO Center= 7.9D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.552025 7 N s 155 -3.778691 6 N s 159 2.980967 6 N s 25 2.670617 1 C dxy 188 -2.667254 7 N s 180 -1.908833 7 N s 97 -1.771080 4 C s 101 -1.715193 4 C s 225 1.680703 10 H s 203 -1.468981 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.762276D+00 MO Center= -3.5D-02, 2.0D-01, 9.4D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.618048 7 N s 159 -2.412633 6 N s 72 2.290984 3 N s 215 2.290542 9 H s 112 -2.216622 4 C dxy 65 1.731683 3 N px 152 1.620766 6 N px 225 -1.628038 10 H s 68 -1.411084 3 N s 156 1.366202 6 N px Vector 204 Occ=0.000000D+00 E= 5.794040D+00 MO Center= 2.3D-01, 1.1D-01, 5.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.188605 4 C s 114 -1.642241 4 C dyy 99 -1.473610 4 C py 126 1.439552 5 O s 156 1.374106 6 N px 12 1.354834 1 C py 82 1.219972 3 N dxx 226 -1.168807 10 H s 215 -1.152944 9 H s 160 1.135626 6 N px Vector 205 Occ=0.000000D+00 E= 5.802049D+00 MO Center= -2.5D-01, -7.2D-01, 6.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.468162 7 N s 112 2.346070 4 C dxy 68 -1.885425 3 N s 159 1.735878 6 N s 69 -1.704522 3 N px 10 1.638699 1 C s 72 -1.553749 3 N s 83 -1.491518 3 N dxy 12 1.469300 1 C py 25 1.467796 1 C dxy Vector 206 Occ=0.000000D+00 E= 5.965072D+00 MO Center= -2.0D-01, -6.0D-01, 6.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.490703 6 N s 27 -2.174869 1 C dyy 68 1.939412 3 N s 7 1.596240 1 C px 184 -1.459590 7 N s 11 1.423220 1 C px 112 1.425479 4 C dxy 114 -1.418060 4 C dyy 72 1.305539 3 N s 69 1.297913 3 N px Vector 207 Occ=0.000000D+00 E= 6.020049D+00 MO Center= -4.4D-02, 3.2D-01, 5.9D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.740761 3 N s 215 -3.668025 9 H s 225 3.158922 10 H s 155 -2.690542 6 N s 82 2.216520 3 N dxx 159 1.955576 6 N s 170 -1.917061 6 N dxy 72 -1.892644 3 N s 69 -1.704948 3 N px 156 -1.702764 6 N px Vector 208 Occ=0.000000D+00 E= 6.286033D+00 MO Center= -5.9D-01, -1.4D+00, 8.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.543705 1 C dxy 37 -2.000998 2 O py 8 -1.573706 1 C py 27 1.442310 1 C dyy 54 -1.362869 2 O dxy 7 -1.246468 1 C px 93 1.247214 4 C s 155 -1.245566 6 N s 101 -1.166955 4 C s 33 1.132209 2 O py Vector 209 Occ=0.000000D+00 E= 6.614386D+00 MO Center= -3.0D-01, 1.7D+00, -1.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.522055 4 C dyy 95 2.864427 4 C py 124 2.376866 5 O py 93 2.075783 4 C s 25 -1.783761 1 C dxy 143 -1.697668 5 O dyy 155 -1.692777 6 N s 126 -1.629972 5 O s 112 -1.510372 4 C dxy 128 1.479174 5 O py Vector 210 Occ=0.000000D+00 E= 6.841945D+00 MO Center= -4.3D-01, 1.7D+00, -1.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.703658 5 O dxz 142 -0.886547 5 O dxz 49 0.639678 2 O dxz 113 0.429078 4 C dxz 51 -0.394061 2 O dyz 138 0.394604 5 O dyz 55 -0.378430 2 O dxz 57 0.237073 2 O dyz 134 -0.228503 5 O dxx 144 -0.206463 5 O dyz Vector 211 Occ=0.000000D+00 E= 6.863572D+00 MO Center= -8.3D-01, -1.4D+00, 5.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.633707 2 O dxz 55 -0.989559 2 O dxz 136 -0.740608 5 O dxz 51 -0.613445 2 O dyz 142 0.396869 5 O dxz 57 0.385534 2 O dyz 26 0.353645 1 C dxz 28 -0.286836 1 C dyz 52 0.276582 2 O dzz 113 -0.248456 4 C dxz Vector 212 Occ=0.000000D+00 E= 6.910962D+00 MO Center= -3.3D-01, 2.3D+00, -2.4D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.421150 4 C dyy 126 -0.992888 5 O s 134 -0.932411 5 O dxx 95 0.879807 4 C py 139 0.872292 5 O dzz 112 -0.860435 4 C dxy 93 0.677794 4 C s 99 0.668060 4 C py 159 0.661370 6 N s 124 0.656446 5 O py Vector 213 Occ=0.000000D+00 E= 6.929860D+00 MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.800324 2 O dyz 57 -1.215460 2 O dyz 49 0.776915 2 O dxz 28 -0.632058 1 C dyz 55 -0.512586 2 O dxz 26 -0.440364 1 C dxz 42 -0.342874 2 O pz 84 0.277603 3 N dxz 138 -0.191794 5 O dyz 136 0.187851 5 O dxz Vector 214 Occ=0.000000D+00 E= 7.086643D+00 MO Center= -3.4D-01, 2.3D+00, -2.5D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.907298 5 O dyz 144 -1.418506 5 O dyz 115 -0.994899 4 C dyz 129 0.529753 5 O pz 136 -0.324935 5 O dxz 135 -0.301438 5 O dxy 171 0.269639 6 N dxz 139 -0.247158 5 O dzz 142 0.243338 5 O dxz 84 -0.240608 3 N dxz Vector 215 Occ=0.000000D+00 E= 7.182572D+00 MO Center= -9.0D-01, -2.0D+00, 1.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.554285 2 O s 40 1.901925 2 O px 27 -1.664157 1 C dyy 205 -1.604805 8 H s 184 1.477282 7 N s 47 -1.074931 2 O dxx 25 1.038137 1 C dxy 6 -1.016974 1 C s 159 -1.001737 6 N s 58 -0.953491 2 O dzz Vector 216 Occ=0.000000D+00 E= 7.295136D+00 MO Center= -6.9D-01, -4.3D-01, -2.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.149695 2 O s 126 3.110421 5 O s 41 1.489098 2 O py 128 -1.449406 5 O py 159 -1.443145 6 N s 24 -1.374531 1 C dxx 111 -1.281185 4 C dxx 114 -1.270232 4 C dyy 6 -1.160054 1 C s 25 -1.123465 1 C dxy Vector 217 Occ=0.000000D+00 E= 7.309350D+00 MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.673995 4 C dxy 135 -1.820871 5 O dxy 141 1.735988 5 O dxy 127 -1.010270 5 O px 184 -0.992050 7 N s 159 0.741685 6 N s 151 0.675127 6 N s 39 -0.669235 2 O s 64 -0.591083 3 N s 111 -0.589377 4 C dxx Vector 218 Occ=0.000000D+00 E= 7.362126D+00 MO Center= -6.0D-01, 2.4D-01, -7.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.959064 5 O s 39 5.460649 2 O s 99 2.747257 4 C py 114 2.670424 4 C dyy 12 2.565864 1 C py 128 2.542345 5 O py 184 -1.732494 7 N s 93 1.502019 4 C s 24 -1.475478 1 C dxx 6 -1.345870 1 C s Vector 219 Occ=0.000000D+00 E= 7.445675D+00 MO Center= -8.9D-01, -1.8D+00, 8.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.175931 7 N s 126 2.898501 5 O s 159 -2.723895 6 N s 101 2.587924 4 C s 41 -2.474862 2 O py 54 -2.278352 2 O dxy 11 -2.248181 1 C px 14 -2.227435 1 C s 184 2.093849 7 N s 48 1.977412 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.783058D+00 MO Center= -2.8D-01, -7.7D-01, 6.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.241145 1 C s 6 5.557507 1 C s 97 3.572324 4 C s 18 -3.075983 1 C dxx 23 -3.077058 1 C dzz 21 -3.041539 1 C dyy 24 -2.961363 1 C dxx 27 -2.926092 1 C dyy 29 -2.894783 1 C dzz 93 1.790678 4 C s Vector 221 Occ=0.000000D+00 E= 8.874640D+00 MO Center= -1.3D-01, 1.1D+00, -8.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.035345 4 C s 93 5.445359 4 C s 159 -3.588405 6 N s 114 -3.203694 4 C dyy 188 3.110549 7 N s 108 -3.053649 4 C dyy 110 -3.014832 4 C dzz 105 -2.984077 4 C dxx 116 -2.842998 4 C dzz 111 -2.788793 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273238D+01 MO Center= 1.0D+00, -2.3D-01, 1.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.228749 7 N s 155 -5.934882 6 N s 188 -5.061139 7 N s 180 4.955861 7 N s 159 4.481090 6 N s 151 -3.795217 6 N s 14 2.717253 1 C s 197 -2.522610 7 N dzz 192 -2.508791 7 N dxx 195 -2.450391 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281798D+01 MO Center= -9.9D-01, 1.7D-01, -1.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.743543 3 N s 64 6.415508 3 N s 81 -3.281406 3 N dzz 79 -3.235807 3 N dyy 76 -3.207871 3 N dxx 82 -3.060208 3 N dxx 85 -2.972180 3 N dyy 87 -2.830484 3 N dzz 72 -1.993177 3 N s 60 -1.887138 3 N s Vector 224 Occ=0.000000D+00 E= 1.288481D+01 MO Center= 1.0D+00, 4.4D-02, 1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.380839 6 N s 151 5.244570 6 N s 180 4.578468 7 N s 184 3.910705 7 N s 166 -2.567088 6 N dyy 168 -2.523715 6 N dzz 163 -2.482062 6 N dxx 172 -2.200835 6 N dyy 169 -2.132455 6 N dxx 195 -2.119883 7 N dyy Vector 225 Occ=0.000000D+00 E= 1.767305D+01 MO Center= -8.6D-01, -1.6D+00, 6.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.182777 2 O s 39 6.166937 2 O s 47 -3.118084 2 O dxx 50 -3.110306 2 O dyy 52 -3.125314 2 O dzz 122 2.789661 5 O s 56 -2.643885 2 O dyy 58 -2.623165 2 O dzz 43 -2.600739 2 O s 53 -2.612442 2 O dxx Vector 226 Occ=0.000000D+00 E= 1.777636D+01 MO Center= -4.1D-01, 1.9D+00, -2.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.989485 5 O s 122 6.945325 5 O s 39 -3.211423 2 O s 137 -3.131574 5 O dyy 134 -3.110382 5 O dxx 139 -3.117184 5 O dzz 99 -3.046336 4 C py 140 -2.779984 5 O dxx 145 -2.765998 5 O dzz 155 -2.712703 6 N s Vector 227 Occ=0.000000D+00 E= 3.579795D+01 MO Center= -1.0D-01, 1.2D+00, -9.0D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.429973 4 C s 93 5.108517 4 C s 89 -4.522138 4 C s 159 -4.014548 6 N s 111 -3.372895 4 C dxx 116 -3.361244 4 C dzz 114 -3.267815 4 C dyy 188 3.248001 7 N s 110 -2.850013 4 C dzz 105 -2.756393 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.588085D+01 MO Center= -2.9D-01, -8.9D-01, 7.8D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.866789 1 C s 6 5.273102 1 C s 2 -4.533722 1 C s 97 3.472227 4 C s 29 -3.337759 1 C dzz 27 -3.236639 1 C dyy 24 -3.168344 1 C dxx 23 -2.860997 1 C dzz 18 -2.741233 1 C dxx 21 -2.727809 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.025135D+01 MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.950430 7 N s 180 4.263193 7 N s 188 -3.753804 7 N s 176 -3.550392 7 N s 68 3.305898 3 N s 155 3.104824 6 N s 151 2.564273 6 N s 201 -2.210166 7 N dyy 203 -2.149733 7 N dzz 175 2.113258 7 N s Vector 230 Occ=0.000000D+00 E= 5.118491D+01 MO Center= 7.4D-01, 4.7D-02, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.234313 6 N s 184 -6.928115 7 N s 188 5.255542 7 N s 159 -4.854012 6 N s 68 4.046763 3 N s 147 -3.204488 6 N s 151 3.117709 6 N s 180 -2.750512 7 N s 176 2.660223 7 N s 14 -2.601849 1 C s Vector 231 Occ=0.000000D+00 E= 5.137116D+01 MO Center= -4.0D-01, 2.9D-01, -3.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.047349 3 N s 155 -4.539789 6 N s 64 4.084906 3 N s 159 4.077097 6 N s 60 -3.821172 3 N s 72 -2.888913 3 N s 82 -2.901978 3 N dxx 85 -2.715200 3 N dyy 151 -2.593534 6 N s 87 -2.533374 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.707440D+01 MO Center= -5.8D-01, 6.2D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.744356 5 O s 122 3.978254 5 O s 39 3.624875 2 O s 118 -3.373967 5 O s 35 3.355560 2 O s 31 -2.734513 2 O s 117 2.111404 5 O s 140 -1.988825 5 O dxx 43 -1.975490 2 O s 145 -1.985315 5 O dzz Vector 233 Occ=0.000000D+00 E= 6.741864D+01 MO Center= -7.0D-01, -3.4D-01, -3.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.862335 2 O s 126 -5.876111 5 O s 35 3.977746 2 O s 31 -3.401525 2 O s 184 -3.080193 7 N s 122 -3.049163 5 O s 118 2.747531 5 O s 99 2.726466 4 C py 155 2.571424 6 N s 30 2.117532 2 O s center of mass -------------- x = -0.19964235 y = 0.11209104 z = 0.02236342 moments of inertia (a.u.) ------------------ 795.400968086677 -71.540209222968 -24.234917282469 -71.540209222968 249.601347357545 65.922568316340 -24.234917282469 65.922568316340 1026.071718764440 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.046444 5.155423 5.155423 -10.357289 1 0 1 0 -1.301834 -2.761357 -2.761357 4.220881 1 0 0 1 0.103027 -0.595729 -0.595729 1.294485 2 2 0 0 -25.474526 -80.867840 -80.867840 136.261153 2 1 1 0 2.270502 -18.225583 -18.225583 38.721668 2 1 0 1 0.216952 -6.456091 -6.456091 13.129135 2 0 2 0 -33.165932 -221.552719 -221.552719 409.939506 2 0 1 1 0.474235 17.237449 17.237449 -34.000664 2 0 0 2 -30.176231 -17.598435 -17.598435 5.020640 Line search: step= 1.00 grad=-6.7D-06 hess= 1.2D-06 energy= -392.709152 mode=downhill new step= 2.68 predicted energy= -392.709155 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 25 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.29720724 -0.97337221 0.08570365 2 O 8.0000 -0.92840741 -2.14671897 0.11553725 3 N 7.0000 -1.00618613 0.17322830 -0.10680848 4 C 6.0000 -0.09989889 1.24487982 -0.09805822 5 O 8.0000 -0.33384218 2.41892288 -0.24811317 6 N 7.0000 1.08316713 0.59974299 0.12417252 7 N 7.0000 0.96275373 -0.77815946 0.22553842 8 H 1.0000 -0.26937800 -2.83417400 0.26313688 9 H 1.0000 -1.99837499 0.26091196 -0.24189414 10 H 1.0000 1.98637991 1.03498680 0.14843410 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.8016523818 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -10.3629993529 4.2180282401 1.3894385397 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 2496.4 Time prior to 1st pass: 2496.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7091389137 -6.96D+02 7.76D-05 1.02D-04 2503.3 d= 0,ls=0.0,diis 2 -392.7091537478 -1.48D-05 1.09D-05 3.43D-06 2509.8 d= 0,ls=0.0,diis 3 -392.7091542789 -5.31D-07 3.45D-06 2.01D-06 2516.7 Total DFT energy = -392.709154278894 One electron energy = -1134.704029964560 Coulomb energy = 489.018035844138 Exchange-Corr. energy = -49.824812540224 Nuclear repulsion energy = 302.801652381753 Numeric. integr. density = 51.999986872420 Total iterative time = 20.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970447D+01 MO Center= -9.3D-01, -2.1D+00, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553998 2 O s 31 0.464392 2 O s 39 0.025282 2 O s Vector 2 Occ=2.000000D+00 E=-1.960201D+01 MO Center= -3.3D-01, 2.4D+00, -2.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553997 5 O s 118 0.464456 5 O s 126 0.029984 5 O s Vector 3 Occ=2.000000D+00 E=-1.482395D+01 MO Center= 1.1D+00, 6.0D-01, 1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560329 6 N s 147 0.458878 6 N s 155 0.039801 6 N s Vector 4 Occ=2.000000D+00 E=-1.481972D+01 MO Center= -1.0D+00, 1.7D-01, -1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560312 3 N s 60 0.458888 3 N s 68 0.038235 3 N s Vector 5 Occ=2.000000D+00 E=-1.479217D+01 MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560345 7 N s 176 0.458861 7 N s 184 0.041114 7 N s 188 -0.029109 7 N s Vector 6 Occ=2.000000D+00 E=-1.069527D+01 MO Center= -3.0D-01, -9.7D-01, 8.6D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566484 1 C s 2 0.453216 1 C s 10 0.070022 1 C s 6 0.028086 1 C s Vector 7 Occ=2.000000D+00 E=-1.069092D+01 MO Center= -1.0D-01, 1.2D+00, -9.8D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566502 4 C s 89 0.453284 4 C s 97 0.068596 4 C s 93 0.026716 4 C s Vector 8 Occ=2.000000D+00 E=-1.260616D+00 MO Center= -4.7D-01, -1.3D+00, 1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.403975 2 O s 39 0.249910 2 O s 6 0.212065 1 C s 64 0.154145 3 N s 180 0.143297 7 N s 31 -0.137919 2 O s 151 0.129808 6 N s 10 0.099511 1 C s 93 0.091295 4 C s 2 -0.088607 1 C s Vector 9 Occ=2.000000D+00 E=-1.209659D+00 MO Center= -1.2D-01, 1.3D-01, 3.7D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.274947 2 O s 151 -0.231661 6 N s 122 -0.222407 5 O s 93 -0.208822 4 C s 39 0.198777 2 O s 126 -0.172123 5 O s 64 -0.164643 3 N s 180 -0.131253 7 N s 97 -0.096216 4 C s 31 -0.093900 2 O s Vector 10 Occ=2.000000D+00 E=-1.147440D+00 MO Center= -3.0D-02, 1.2D+00, -8.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.397600 5 O s 126 0.264338 5 O s 180 -0.198112 7 N s 151 -0.163008 6 N s 118 -0.136931 5 O s 35 0.124757 2 O s 93 0.116375 4 C s 95 0.113597 4 C py 91 0.096384 4 C py 124 -0.089584 5 O py Vector 11 Occ=2.000000D+00 E=-1.047799D+00 MO Center= -3.4D-01, 1.2D-01, -2.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.419737 3 N s 151 -0.234658 6 N s 68 0.183981 3 N s 180 -0.172537 7 N s 60 -0.144160 3 N s 155 -0.124463 6 N s 184 -0.098347 7 N s 59 -0.092874 3 N s 147 0.082764 6 N s 6 0.075370 1 C s Vector 12 Occ=2.000000D+00 E=-9.402586D-01 MO Center= 5.3D-01, 3.9D-03, 9.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.301529 6 N s 180 -0.297890 7 N s 6 -0.216325 1 C s 122 -0.140080 5 O s 155 0.139165 6 N s 93 0.135507 4 C s 184 -0.119397 7 N s 35 0.112369 2 O s 147 -0.101258 6 N s 176 0.100471 7 N s Vector 13 Occ=2.000000D+00 E=-7.757825D-01 MO Center= -1.9D-01, -3.7D-01, 4.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.214463 4 C s 37 -0.177428 2 O py 66 0.153255 3 N py 152 -0.141796 6 N px 6 -0.134511 1 C s 7 0.129729 1 C px 33 -0.119492 2 O py 225 -0.117976 10 H s 41 -0.116670 2 O py 151 -0.114797 6 N s Vector 14 Occ=2.000000D+00 E=-7.559960D-01 MO Center= -3.0D-01, -1.8D-01, 1.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.239463 1 C s 180 -0.167997 7 N s 65 0.154523 3 N px 93 0.149374 4 C s 37 0.143998 2 O py 215 -0.144182 9 H s 64 -0.139429 3 N s 152 -0.127917 6 N px 68 -0.115276 3 N s 153 0.114473 6 N py Vector 15 Occ=2.000000D+00 E=-6.630655D-01 MO Center= -2.8D-01, -4.2D-01, 3.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.197362 1 C py 66 -0.155723 3 N py 93 -0.149195 4 C s 182 0.148025 7 N py 153 -0.144097 6 N py 65 0.128566 3 N px 4 0.127908 1 C py 37 -0.126698 2 O py 126 0.124042 5 O s 215 -0.121224 9 H s Vector 16 Occ=2.000000D+00 E=-6.349452D-01 MO Center= -1.2D-01, -6.5D-01, 7.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.215612 2 O py 153 -0.161751 6 N py 66 0.147591 3 N py 33 0.144938 2 O py 41 0.143975 2 O py 205 -0.133781 8 H s 8 -0.126319 1 C py 93 0.115149 4 C s 94 -0.113081 4 C px 149 -0.106068 6 N py Vector 17 Occ=2.000000D+00 E=-5.982336D-01 MO Center= 1.8D-03, 3.7D-01, -8.4D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.214053 6 N px 65 0.199379 3 N px 94 -0.156990 4 C px 225 0.152375 10 H s 148 0.143291 6 N px 215 -0.139732 9 H s 61 0.132134 3 N px 156 0.114547 6 N px 90 -0.105202 4 C px 224 0.105133 10 H s Vector 18 Occ=2.000000D+00 E=-5.948207D-01 MO Center= -8.8D-02, -5.3D-02, 3.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.163592 1 C pz 67 0.158292 3 N pz 38 0.139355 2 O pz 154 0.136169 6 N pz 71 0.125428 3 N pz 183 0.124394 7 N pz 42 0.119805 2 O pz 94 -0.114666 4 C px 96 0.111762 4 C pz 152 0.110711 6 N px Vector 19 Occ=2.000000D+00 E=-5.333955D-01 MO Center= -5.0D-01, 7.4D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.265165 5 O s 124 0.251130 5 O py 36 0.223683 2 O px 122 0.205929 5 O s 120 0.177840 5 O py 40 0.173868 2 O px 95 -0.174178 4 C py 128 0.159702 5 O py 32 0.152537 2 O px 93 -0.146214 4 C s Vector 20 Occ=2.000000D+00 E=-5.118731D-01 MO Center= -4.2D-01, -4.7D-01, 2.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.288837 2 O pz 42 0.254332 2 O pz 34 0.192854 2 O pz 96 -0.175721 4 C pz 125 -0.156307 5 O pz 154 -0.135772 6 N pz 129 -0.131790 5 O pz 9 0.121503 1 C pz 158 -0.115361 6 N pz 92 -0.110602 4 C pz Vector 21 Occ=2.000000D+00 E=-5.111436D-01 MO Center= -4.4D-01, -2.6D-01, -8.9D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.256712 2 O px 39 -0.200276 2 O s 40 0.199501 2 O px 124 -0.189113 5 O py 32 0.175110 2 O px 126 -0.153807 5 O s 120 -0.134324 5 O py 122 -0.132651 5 O s 7 -0.127905 1 C px 35 -0.128403 2 O s Vector 22 Occ=2.000000D+00 E=-4.295580D-01 MO Center= 2.0D-01, 4.1D-01, 1.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.225439 5 O pz 183 -0.217562 7 N pz 129 0.191327 5 O pz 154 -0.183232 6 N pz 187 -0.178798 7 N pz 38 0.158906 2 O pz 158 -0.154150 6 N pz 121 0.150962 5 O pz 42 0.145987 2 O pz 179 -0.140608 7 N pz Vector 23 Occ=2.000000D+00 E=-4.259035D-01 MO Center= 8.0D-01, -3.1D-01, 1.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.253652 7 N s 181 0.253111 7 N px 185 0.214471 7 N px 184 0.212521 7 N s 177 0.177823 7 N px 182 -0.173065 7 N py 186 -0.152439 7 N py 6 -0.140923 1 C s 123 0.138013 5 O px 151 -0.129358 6 N s Vector 24 Occ=2.000000D+00 E=-3.943163D-01 MO Center= -5.3D-01, 9.6D-02, -3.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.323238 3 N pz 71 0.295749 3 N pz 63 0.207618 3 N pz 38 -0.174835 2 O pz 154 -0.174919 6 N pz 42 -0.163994 2 O pz 158 -0.160082 6 N pz 125 -0.133386 5 O pz 34 -0.116937 2 O pz 129 -0.115169 5 O pz Vector 25 Occ=2.000000D+00 E=-3.570094D-01 MO Center= -1.2D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.364647 5 O px 127 0.331587 5 O px 119 0.247526 5 O px 184 -0.146599 7 N s 112 0.144076 4 C dxy 159 -0.144672 6 N s 66 0.127896 3 N py 182 0.107839 7 N py 153 -0.093733 6 N py 152 0.089533 6 N px Vector 26 Occ=2.000000D+00 E=-2.906503D-01 MO Center= 3.1D-01, 2.9D-01, 4.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.244992 6 N pz 154 0.236249 6 N pz 183 -0.228732 7 N pz 187 -0.225072 7 N pz 125 -0.215328 5 O pz 129 -0.199807 5 O pz 9 -0.164343 1 C pz 13 -0.155825 1 C pz 150 0.154247 6 N pz 179 -0.150628 7 N pz Vector 27 Occ=0.000000D+00 E=-1.156053D-02 MO Center= -6.8D-01, -2.3D+00, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.842077 4 C s 207 -1.716436 8 H s 188 1.541073 7 N s 16 -1.476598 1 C py 14 -1.425505 1 C s 72 1.226408 3 N s 217 -0.970738 9 H s 103 -0.608705 4 C py 73 -0.457001 3 N px 227 -0.445950 10 H s Vector 28 Occ=0.000000D+00 E= 6.611483D-03 MO Center= 3.0D-01, -3.9D-01, 5.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.599837 8 H s 227 -1.492255 10 H s 217 -1.312827 9 H s 16 1.080765 1 C py 188 1.003574 7 N s 160 0.708440 6 N px 161 0.530561 6 N py 226 -0.526906 10 H s 73 -0.471689 3 N px 130 0.458677 5 O s Vector 29 Occ=0.000000D+00 E= 1.165028D-02 MO Center= 1.8D-01, 4.4D-01, -3.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.196890 9 H s 227 -2.176383 10 H s 188 1.987500 7 N s 14 -1.606930 1 C s 160 1.575281 6 N px 73 1.556164 3 N px 101 1.520028 4 C s 159 -1.503232 6 N s 16 -0.955137 1 C py 216 0.781568 9 H s Vector 30 Occ=0.000000D+00 E= 4.194657D-02 MO Center= -3.0D-01, -3.8D-01, 1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.598639 1 C pz 104 0.974097 4 C pz 75 -0.738850 3 N pz 191 -0.442696 7 N pz 160 0.345744 6 N px 16 0.326924 1 C py 162 -0.236610 6 N pz 46 -0.232617 2 O pz 133 -0.219433 5 O pz 226 -0.206168 10 H s Vector 31 Occ=0.000000D+00 E= 5.159012D-02 MO Center= -8.1D-02, -3.7D-02, -4.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.385001 1 C s 101 5.029805 4 C s 72 -3.451288 3 N s 188 -3.162539 7 N s 97 1.915521 4 C s 10 1.872248 1 C s 217 -1.656478 9 H s 227 -1.583682 10 H s 73 -1.467545 3 N px 159 -1.468721 6 N s Vector 32 Occ=0.000000D+00 E= 5.992412D-02 MO Center= -1.2D+00, 8.7D-01, -1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.698932 4 C s 103 -3.715597 4 C py 16 -3.019924 1 C py 159 -2.675639 6 N s 72 -2.389229 3 N s 15 -2.289559 1 C px 130 2.156273 5 O s 43 -2.091725 2 O s 207 -1.942259 8 H s 10 1.471977 1 C s Vector 33 Occ=0.000000D+00 E= 6.226632D-02 MO Center= 3.9D-01, -3.6D-01, 1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.965347 7 N s 15 -4.345761 1 C px 159 -2.838944 6 N s 72 -2.231930 3 N s 16 2.066766 1 C py 101 1.818303 4 C s 102 1.732800 4 C px 217 -1.635398 9 H s 130 -1.549690 5 O s 207 1.285948 8 H s Vector 34 Occ=0.000000D+00 E= 7.027801D-02 MO Center= 2.0D-01, -4.1D-01, 9.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.674082 1 C pz 191 -0.562423 7 N pz 187 -0.375414 7 N pz 104 0.368499 4 C pz 162 0.344430 6 N pz 9 0.328840 1 C pz 100 -0.268189 4 C pz 75 -0.260400 3 N pz 183 -0.243471 7 N pz 5 0.212058 1 C pz Vector 35 Occ=0.000000D+00 E= 8.416504D-02 MO Center= -3.7D-01, 3.6D-01, -3.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.068088 1 C pz 104 -1.747968 4 C pz 191 -0.767090 7 N pz 100 0.466831 4 C pz 160 -0.437519 6 N px 162 0.433479 6 N pz 46 -0.386724 2 O pz 75 -0.363297 3 N pz 133 0.291838 5 O pz 226 0.258904 10 H s Vector 36 Occ=0.000000D+00 E= 9.178167D-02 MO Center= -2.7D-01, 9.6D-01, -8.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.842186 4 C pz 17 -0.928463 1 C pz 162 -0.741913 6 N pz 133 -0.657966 5 O pz 100 0.603950 4 C pz 75 -0.529991 3 N pz 191 0.500735 7 N pz 13 0.322023 1 C pz 96 0.288934 4 C pz 71 -0.238860 3 N pz Vector 37 Occ=0.000000D+00 E= 9.638678D-02 MO Center= 2.4D-02, -7.9D-01, 9.2D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.211413 7 N s 72 6.655494 3 N s 14 5.221646 1 C s 159 4.657396 6 N s 16 -4.486789 1 C py 101 -3.765025 4 C s 207 -3.724984 8 H s 103 3.488332 4 C py 43 -3.047784 2 O s 102 2.916928 4 C px Vector 38 Occ=0.000000D+00 E= 1.088642D-01 MO Center= -1.4D-01, 9.5D-01, -6.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.515005 6 N s 14 8.354469 1 C s 101 -7.793892 4 C s 102 -6.484166 4 C px 72 -3.406882 3 N s 227 3.122901 10 H s 103 3.053973 4 C py 217 -3.014577 9 H s 188 -2.681985 7 N s 15 -2.373324 1 C px Vector 39 Occ=0.000000D+00 E= 1.178310D-01 MO Center= 7.6D-02, -9.8D-01, 1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.161241 4 C s 14 -17.331184 1 C s 188 11.921703 7 N s 16 -10.592598 1 C py 159 -8.510911 6 N s 103 -7.775576 4 C py 207 -3.208268 8 H s 74 -2.797504 3 N py 190 2.720333 7 N py 161 2.616238 6 N py Vector 40 Occ=0.000000D+00 E= 1.366049D-01 MO Center= -1.7D-02, 1.6D-01, 2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.589878 6 N s 188 -2.514551 7 N s 73 -2.291804 3 N px 14 2.277284 1 C s 16 2.257537 1 C py 101 -2.106787 4 C s 72 -1.741257 3 N s 160 -1.487852 6 N px 161 -1.424731 6 N py 217 -1.431154 9 H s Vector 41 Occ=0.000000D+00 E= 1.380087D-01 MO Center= -2.4D+00, 1.8D-01, -4.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.220227 6 N s 14 9.010216 1 C s 16 7.042819 1 C py 101 -7.036399 4 C s 73 -6.088139 3 N px 188 -5.694414 7 N s 72 -4.819829 3 N s 217 -4.837547 9 H s 103 3.231504 4 C py 160 -3.084636 6 N px Vector 42 Occ=0.000000D+00 E= 1.439737D-01 MO Center= 1.1D+00, 5.0D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.243283 1 C s 188 7.231577 7 N s 159 -6.510648 6 N s 161 5.169484 6 N py 101 -4.283193 4 C s 190 3.683169 7 N py 160 3.626616 6 N px 227 -2.531550 10 H s 72 2.364108 3 N s 97 1.866007 4 C s Vector 43 Occ=0.000000D+00 E= 1.527445D-01 MO Center= 1.7D+00, 5.0D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.259897 7 N s 159 -6.936703 6 N s 160 -4.395132 6 N px 190 4.268623 7 N py 227 3.402822 10 H s 73 -3.354580 3 N px 101 -2.988423 4 C s 161 2.613777 6 N py 16 -1.964278 1 C py 97 -1.903086 4 C s Vector 44 Occ=0.000000D+00 E= 1.726450D-01 MO Center= -4.0D-01, -1.2D+00, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.926177 4 C s 16 -12.269843 1 C py 14 -9.662650 1 C s 159 -6.707075 6 N s 10 5.263767 1 C s 103 -5.146272 4 C py 188 4.747852 7 N s 207 -4.051571 8 H s 190 3.716870 7 N py 160 -2.470977 6 N px Vector 45 Occ=0.000000D+00 E= 1.853901D-01 MO Center= 3.8D-01, -5.3D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.734232 4 C s 97 -3.329729 4 C s 15 -2.635535 1 C px 188 -2.464458 7 N s 189 2.410929 7 N px 103 -2.360176 4 C py 160 -2.148043 6 N px 72 -1.990669 3 N s 190 -1.995315 7 N py 16 -1.977945 1 C py Vector 46 Occ=0.000000D+00 E= 2.001819D-01 MO Center= 9.1D-02, 4.6D-02, -9.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.262942 4 C s 159 -6.270726 6 N s 72 -6.049378 3 N s 16 -5.346895 1 C py 14 -4.426781 1 C s 97 4.250031 4 C s 103 -3.955949 4 C py 188 1.946140 7 N s 73 -1.738548 3 N px 162 1.585611 6 N pz Vector 47 Occ=0.000000D+00 E= 2.009644D-01 MO Center= -1.7D-01, 3.4D-01, 9.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.511094 4 C s 16 -4.637809 1 C py 72 -4.622979 3 N s 159 -4.432182 6 N s 14 -4.069924 1 C s 103 -2.974680 4 C py 97 2.881399 4 C s 104 1.743884 4 C pz 75 -1.686872 3 N pz 162 -1.581327 6 N pz Vector 48 Occ=0.000000D+00 E= 2.078827D-01 MO Center= 6.5D-01, -8.0D-01, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.857235 7 N pz 162 -2.146462 6 N pz 17 -1.168801 1 C pz 75 0.861572 3 N pz 46 -0.685577 2 O pz 159 0.667363 6 N s 187 -0.588334 7 N pz 189 -0.428048 7 N px 104 0.398717 4 C pz 188 -0.337758 7 N s Vector 49 Occ=0.000000D+00 E= 2.180093D-01 MO Center= 1.3D-01, -1.1D+00, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.906379 1 C s 72 -8.783045 3 N s 16 6.080842 1 C py 188 -4.140719 7 N s 10 4.103568 1 C s 97 3.773307 4 C s 101 -3.546822 4 C s 206 2.988086 8 H s 159 -2.754073 6 N s 184 1.873862 7 N s Vector 50 Occ=0.000000D+00 E= 2.294581D-01 MO Center= -5.0D-01, 1.0D-01, -2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.130252 1 C s 74 5.374486 3 N py 16 5.342294 1 C py 15 -3.837380 1 C px 102 3.578738 4 C px 101 -3.155019 4 C s 190 -3.066147 7 N py 160 2.802442 6 N px 159 -2.407627 6 N s 161 -2.317885 6 N py Vector 51 Occ=0.000000D+00 E= 2.425314D-01 MO Center= -1.8D-01, -4.3D-01, 2.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.532308 6 N s 101 -11.613093 4 C s 14 8.829874 1 C s 72 -8.155741 3 N s 16 7.327179 1 C py 190 -6.270419 7 N py 188 -4.873288 7 N s 74 4.274274 3 N py 15 -3.855475 1 C px 43 -3.589384 2 O s Vector 52 Occ=0.000000D+00 E= 2.481972D-01 MO Center= -1.3D-01, -9.4D-01, -1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.522583 1 C s 16 8.028231 1 C py 101 -7.898977 4 C s 161 6.237425 6 N py 188 6.049149 7 N s 10 5.783869 1 C s 72 -5.644364 3 N s 159 -4.294225 6 N s 73 -2.991217 3 N px 97 2.771233 4 C s Vector 53 Occ=0.000000D+00 E= 2.507147D-01 MO Center= -6.3D-01, -1.2D+00, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.743077 1 C pz 14 1.976697 1 C s 46 -1.976816 2 O pz 101 -1.702937 4 C s 16 1.643494 1 C py 191 -1.599363 7 N pz 75 -1.293917 3 N pz 72 -1.202791 3 N s 10 0.864578 1 C s 133 -0.606453 5 O pz Vector 54 Occ=0.000000D+00 E= 2.700646D-01 MO Center= -3.6D-02, 2.4D-01, 4.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.578705 1 C s 159 6.149970 6 N s 188 -5.757582 7 N s 73 -4.680541 3 N px 216 -4.239170 9 H s 226 -3.895585 10 H s 10 3.672567 1 C s 74 3.447816 3 N py 97 2.561779 4 C s 101 -2.483524 4 C s Vector 55 Occ=0.000000D+00 E= 2.819099D-01 MO Center= -7.4D-02, 2.7D-01, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -10.952488 7 N s 14 10.606312 1 C s 101 -9.100253 4 C s 74 4.343609 3 N py 226 4.365084 10 H s 160 -4.061421 6 N px 73 4.014581 3 N px 43 -3.962545 2 O s 216 3.766482 9 H s 161 -3.490968 6 N py Vector 56 Occ=0.000000D+00 E= 2.934692D-01 MO Center= 5.6D-02, -5.6D-02, 5.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.471452 7 N s 72 -12.244711 3 N s 161 8.949284 6 N py 159 -8.219972 6 N s 216 6.004027 9 H s 73 5.173843 3 N px 101 -5.133332 4 C s 190 5.077316 7 N py 102 -4.834043 4 C px 14 4.203501 1 C s Vector 57 Occ=0.000000D+00 E= 3.042015D-01 MO Center= -6.1D-01, -4.3D-01, 9.5D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.977203 6 N s 188 -7.370652 7 N s 72 6.073183 3 N s 101 -4.112404 4 C s 160 -3.404732 6 N px 16 -2.878271 1 C py 45 -2.705792 2 O py 206 -2.376279 8 H s 130 -2.291821 5 O s 189 2.121616 7 N px Vector 58 Occ=0.000000D+00 E= 3.187271D-01 MO Center= 6.3D-02, 4.3D-01, 8.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -16.997356 7 N s 159 15.609593 6 N s 190 -8.582728 7 N py 101 7.811775 4 C s 14 -6.443900 1 C s 206 -4.577393 8 H s 103 -4.147303 4 C py 43 3.989508 2 O s 161 -3.937419 6 N py 97 3.615722 4 C s Vector 59 Occ=0.000000D+00 E= 3.207023D-01 MO Center= -3.3D-01, 1.7D+00, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 3.011504 4 C pz 188 2.922516 7 N s 159 -2.521965 6 N s 133 -2.453576 5 O pz 17 -2.250826 1 C pz 190 1.489453 7 N py 162 -1.357985 6 N pz 46 1.199785 2 O pz 101 -1.086724 4 C s 191 0.979365 7 N pz Vector 60 Occ=0.000000D+00 E= 3.355449D-01 MO Center= 3.1D-02, 9.4D-01, -5.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.175672 1 C s 101 -13.216233 4 C s 188 -8.059975 7 N s 72 6.068834 3 N s 73 5.834879 3 N px 103 5.534270 4 C py 16 5.260778 1 C py 97 -3.988351 4 C s 216 3.129810 9 H s 161 3.072562 6 N py Vector 61 Occ=0.000000D+00 E= 3.398797D-01 MO Center= -4.8D-02, 1.3D+00, -7.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 33.856850 6 N s 188 -31.420019 7 N s 14 17.254420 1 C s 101 -17.165593 4 C s 190 -9.687321 7 N py 103 8.509260 4 C py 161 -7.614639 6 N py 97 -6.045704 4 C s 16 5.734195 1 C py 73 4.372894 3 N px Vector 62 Occ=0.000000D+00 E= 3.496068D-01 MO Center= 2.5D-02, 1.1D+00, -6.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 21.351084 6 N s 188 -14.170624 7 N s 14 10.049845 1 C s 101 -9.928592 4 C s 160 -8.996037 6 N px 73 -7.728755 3 N px 161 -5.961075 6 N py 72 -5.747378 3 N s 103 5.621730 4 C py 16 4.791691 1 C py Vector 63 Occ=0.000000D+00 E= 3.645978D-01 MO Center= 1.3D-02, 3.6D-01, 9.8D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 29.262420 6 N s 188 -22.884456 7 N s 101 -20.647757 4 C s 14 18.229016 1 C s 16 15.516738 1 C py 72 -11.662710 3 N s 190 -10.776351 7 N py 161 -9.175000 6 N py 103 8.070412 4 C py 130 7.014712 5 O s Vector 64 Occ=0.000000D+00 E= 3.762888D-01 MO Center= -3.4D-01, -1.2D+00, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.010397 7 N s 43 -13.211060 2 O s 101 9.961843 4 C s 159 -9.494599 6 N s 16 -6.694328 1 C py 97 5.708335 4 C s 160 5.340809 6 N px 14 -4.146320 1 C s 161 4.114924 6 N py 74 -3.963652 3 N py Vector 65 Occ=0.000000D+00 E= 3.879606D-01 MO Center= 3.0D-02, -2.7D-01, 8.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.308783 4 C s 16 -9.109973 1 C py 160 -8.090244 6 N px 14 -6.687665 1 C s 188 6.539005 7 N s 159 -6.025245 6 N s 190 5.746242 7 N py 226 5.588707 10 H s 72 -5.477877 3 N s 10 5.411645 1 C s Vector 66 Occ=0.000000D+00 E= 4.035394D-01 MO Center= -6.4D-01, 1.2D+00, -1.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.068244 5 O s 188 -10.093478 7 N s 74 -6.483940 3 N py 161 -5.025097 6 N py 159 4.713827 6 N s 132 -4.298074 5 O py 97 -4.232992 4 C s 101 -3.382241 4 C s 190 -3.276742 7 N py 45 -3.087176 2 O py Vector 67 Occ=0.000000D+00 E= 4.761620D-01 MO Center= -4.6D-01, -1.3D-03, -3.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.956734 6 N s 101 -7.780114 4 C s 216 -6.569956 9 H s 73 -5.491688 3 N px 16 4.961866 1 C py 188 -4.867392 7 N s 130 4.270141 5 O s 14 4.070871 1 C s 12 3.436017 1 C py 43 3.084617 2 O s Vector 68 Occ=0.000000D+00 E= 5.057717D-01 MO Center= -3.7D-02, 3.0D-01, -1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.090755 6 N s 188 -12.900386 7 N s 97 -11.441501 4 C s 101 -9.772903 4 C s 14 7.774354 1 C s 10 7.528132 1 C s 190 -5.373573 7 N py 130 4.318042 5 O s 74 3.897147 3 N py 226 -3.870204 10 H s Vector 69 Occ=0.000000D+00 E= 5.219064D-01 MO Center= -2.5D-01, -6.8D-01, 5.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.609050 6 N s 10 6.087834 1 C s 97 -4.717134 4 C s 188 -4.503928 7 N s 206 -3.386336 8 H s 16 -3.049960 1 C py 130 2.507532 5 O s 43 -2.479362 2 O s 101 2.444773 4 C s 190 -2.412668 7 N py Vector 70 Occ=0.000000D+00 E= 5.368722D-01 MO Center= -1.2D-01, -1.6D-02, -1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.237976 4 C s 159 -4.541058 6 N s 10 3.216412 1 C s 101 3.143390 4 C s 72 -3.041266 3 N s 188 2.099660 7 N s 190 1.626380 7 N py 93 -1.541776 4 C s 11 1.421912 1 C px 13 -1.310117 1 C pz Vector 71 Occ=0.000000D+00 E= 5.603182D-01 MO Center= 1.6D-02, -6.8D-01, 3.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 19.253825 1 C s 97 11.966306 4 C s 14 5.984047 1 C s 101 5.453829 4 C s 188 -5.284669 7 N s 6 -5.005425 1 C s 72 -4.836163 3 N s 43 -4.478966 2 O s 73 -4.392615 3 N px 184 -4.178586 7 N s Vector 72 Occ=0.000000D+00 E= 5.794507D-01 MO Center= -3.4D-01, -1.4D+00, 1.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -12.822200 3 N s 10 11.881312 1 C s 14 9.581381 1 C s 68 -6.223340 3 N s 16 5.867584 1 C py 206 5.625742 8 H s 74 4.716975 3 N py 12 4.588482 1 C py 97 4.144662 4 C s 216 3.702165 9 H s Vector 73 Occ=0.000000D+00 E= 6.008144D-01 MO Center= -2.7D-01, 8.9D-02, -1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.468698 7 N s 14 -2.263741 1 C s 159 -2.182291 6 N s 10 -2.150299 1 C s 72 1.822699 3 N s 100 -1.769715 4 C pz 190 1.473799 7 N py 101 1.413280 4 C s 130 -1.411337 5 O s 16 -1.401829 1 C py Vector 74 Occ=0.000000D+00 E= 6.078015D-01 MO Center= 5.5D-01, -3.2D-02, 1.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.159562 7 N s 72 8.784136 3 N s 68 6.824149 3 N s 14 -6.605654 1 C s 16 -5.508966 1 C py 99 5.336115 4 C py 159 -5.280743 6 N s 190 5.058528 7 N py 130 -5.003742 5 O s 101 4.670862 4 C s Vector 75 Occ=0.000000D+00 E= 6.293304D-01 MO Center= -1.8D-01, -6.9D-01, 8.5D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.479051 4 C s 10 -3.314721 1 C s 188 3.149831 7 N s 159 -2.669379 6 N s 99 -2.010441 4 C py 160 1.899508 6 N px 43 1.817320 2 O s 155 -1.518855 6 N s 68 -1.436755 3 N s 93 -1.432592 4 C s Vector 76 Occ=0.000000D+00 E= 6.318481D-01 MO Center= -1.8D-02, -3.1D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.416829 4 C s 159 -9.710295 6 N s 188 8.773787 7 N s 10 -7.910326 1 C s 99 -5.682518 4 C py 43 5.461098 2 O s 160 5.128132 6 N px 155 -4.859282 6 N s 93 -4.350358 4 C s 68 -4.235353 3 N s Vector 77 Occ=0.000000D+00 E= 6.596464D-01 MO Center= -2.3D-01, 9.4D-01, -1.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.139964 6 N s 216 7.539867 9 H s 72 -6.414781 3 N s 73 5.955830 3 N px 226 -5.887269 10 H s 102 -5.610155 4 C px 101 -4.757244 4 C s 161 4.564723 6 N py 98 -4.173956 4 C px 97 -4.148024 4 C s Vector 78 Occ=0.000000D+00 E= 6.629277D-01 MO Center= 7.8D-02, -2.5D-01, 4.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.878867 4 C s 11 -6.222711 1 C px 72 -5.515739 3 N s 184 5.009720 7 N s 43 -3.114445 2 O s 188 3.091726 7 N s 93 -2.837347 4 C s 39 -2.720527 2 O s 98 2.523170 4 C px 189 -2.534902 7 N px Vector 79 Occ=0.000000D+00 E= 6.933641D-01 MO Center= -1.8D-01, -5.6D-01, 8.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.405116 4 C pz 159 0.940805 6 N s 26 -0.920357 1 C dxz 72 -0.914429 3 N s 97 0.906912 4 C s 75 -0.794405 3 N pz 162 -0.794847 6 N pz 104 0.773556 4 C pz 213 -0.698585 8 H pz 14 0.627877 1 C s Vector 80 Occ=0.000000D+00 E= 7.228226D-01 MO Center= -5.8D-01, 4.6D-01, -8.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.766592 3 N s 155 -5.575136 6 N s 101 -4.633561 4 C s 73 4.594533 3 N px 12 -4.508066 1 C py 69 3.683292 3 N px 98 3.531891 4 C px 184 -3.483836 7 N s 159 -3.404349 6 N s 10 -3.286599 1 C s Vector 81 Occ=0.000000D+00 E= 7.268079D-01 MO Center= 2.0D-01, 5.6D-01, 4.7D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 0.912116 4 C dxz 162 0.831536 6 N pz 159 0.748547 6 N s 184 -0.699393 7 N s 97 -0.589384 4 C s 233 -0.582747 10 H pz 223 0.501658 9 H pz 12 0.472010 1 C py 190 -0.464979 7 N py 160 0.414179 6 N px Vector 82 Occ=0.000000D+00 E= 7.323541D-01 MO Center= -2.9D-02, -5.7D-01, 7.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.828610 1 C s 101 -9.281460 4 C s 99 -6.442806 4 C py 72 -5.325234 3 N s 184 4.942176 7 N s 130 4.037899 5 O s 16 3.556601 1 C py 12 -3.272503 1 C py 161 3.038607 6 N py 70 -2.872779 3 N py Vector 83 Occ=0.000000D+00 E= 7.347863D-01 MO Center= -2.5D-01, 1.3D+00, -1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.292468 4 C s 101 8.988343 4 C s 130 -7.026127 5 O s 14 -5.459455 1 C s 10 5.077976 1 C s 99 5.041802 4 C py 98 -4.999487 4 C px 16 -4.049803 1 C py 160 -3.770414 6 N px 132 3.526764 5 O py Vector 84 Occ=0.000000D+00 E= 7.739786D-01 MO Center= -5.6D-02, 6.0D-01, -2.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 0.950048 4 C dxz 75 0.780232 3 N pz 162 -0.728195 6 N pz 71 -0.600820 3 N pz 155 -0.597866 6 N s 158 0.496716 6 N pz 154 -0.446759 6 N pz 67 0.429244 3 N pz 98 0.403381 4 C px 97 0.373600 4 C s Vector 85 Occ=0.000000D+00 E= 7.754859D-01 MO Center= 5.9D-01, 4.5D-02, 8.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.382282 6 N s 155 -6.839391 6 N s 101 -5.111055 4 C s 68 -4.625946 3 N s 160 -3.837041 6 N px 11 -3.677654 1 C px 73 -3.458611 3 N px 72 -3.394170 3 N s 188 3.397548 7 N s 98 -2.661134 4 C px Vector 86 Occ=0.000000D+00 E= 8.228454D-01 MO Center= 6.1D-01, 2.0D-01, 1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.508975 4 C s 188 9.981992 7 N s 159 -8.640612 6 N s 10 7.865697 1 C s 43 -6.062636 2 O s 68 -6.056702 3 N s 161 5.358452 6 N py 226 -4.685396 10 H s 160 4.613152 6 N px 156 3.622450 6 N px Vector 87 Occ=0.000000D+00 E= 8.314880D-01 MO Center= 2.7D-01, -1.7D-01, 5.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.350259 7 N s 187 1.208901 7 N pz 162 1.189429 6 N pz 159 -1.118065 6 N s 191 -1.106085 7 N pz 10 1.021879 1 C s 71 -0.974111 3 N pz 184 -0.924735 7 N s 75 0.875544 3 N pz 97 0.861548 4 C s Vector 88 Occ=0.000000D+00 E= 8.375588D-01 MO Center= -2.8D-01, -1.4D-02, 7.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.614384 3 N s 72 -10.651539 3 N s 188 8.695990 7 N s 184 -7.199036 7 N s 73 -4.845047 3 N px 155 -4.409684 6 N s 160 -4.074786 6 N px 64 -3.590991 3 N s 226 3.531652 10 H s 130 3.444468 5 O s Vector 89 Occ=0.000000D+00 E= 8.465140D-01 MO Center= 6.8D-01, -4.4D-01, 1.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.897930 6 N s 188 -18.328762 7 N s 14 10.597723 1 C s 101 -9.333789 4 C s 10 9.270465 1 C s 160 -6.847351 6 N px 155 -6.361293 6 N s 73 -4.680532 3 N px 72 -3.904608 3 N s 161 -3.635570 6 N py Vector 90 Occ=0.000000D+00 E= 8.575079D-01 MO Center= 4.6D-01, -2.1D-01, 8.5D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -9.161786 7 N s 159 8.841349 6 N s 101 -5.699972 4 C s 14 4.823935 1 C s 68 4.207968 3 N s 97 -3.877051 4 C s 184 3.305591 7 N s 155 -2.533759 6 N s 10 -2.340985 1 C s 161 -2.231829 6 N py Vector 91 Occ=0.000000D+00 E= 8.628227D-01 MO Center= -2.7D-01, -4.4D-01, 1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.637500 7 N s 10 7.472032 1 C s 101 7.099365 4 C s 68 -6.937122 3 N s 184 -6.821966 7 N s 14 -5.965638 1 C s 73 -5.504601 3 N px 159 -5.231117 6 N s 12 4.418667 1 C py 16 -4.190284 1 C py Vector 92 Occ=0.000000D+00 E= 8.701140D-01 MO Center= -3.2D-01, -9.3D-01, 9.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.098800 1 C dxz 213 -0.736172 8 H pz 71 -0.654969 3 N pz 191 0.578219 7 N pz 162 -0.557017 6 N pz 17 -0.545805 1 C pz 223 0.527796 9 H pz 187 -0.483767 7 N pz 104 0.410512 4 C pz 158 0.375833 6 N pz Vector 93 Occ=0.000000D+00 E= 9.229992D-01 MO Center= 1.8D-01, -4.4D-01, 1.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 14.289463 6 N s 159 -10.532349 6 N s 101 9.038135 4 C s 16 -7.571947 1 C py 14 -7.404020 1 C s 43 -7.421253 2 O s 188 6.029107 7 N s 97 -5.912428 4 C s 184 -5.443347 7 N s 72 5.085486 3 N s Vector 94 Occ=0.000000D+00 E= 9.497394D-01 MO Center= -4.1D-01, -1.1D-01, -4.4D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.424713 7 N s 10 -9.241638 1 C s 11 -6.991166 1 C px 155 -6.474241 6 N s 68 6.064060 3 N s 12 -5.789469 1 C py 43 -5.685732 2 O s 188 -4.778537 7 N s 185 -4.360517 7 N px 97 -4.249171 4 C s Vector 95 Occ=0.000000D+00 E= 9.554221D-01 MO Center= 3.2D-01, -2.1D-01, 1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.692966 6 N s 188 -2.653042 7 N s 184 2.152960 7 N s 155 -1.508742 6 N s 158 -1.452685 6 N pz 71 1.409946 3 N pz 187 1.396879 7 N pz 161 -1.098846 6 N py 130 1.031964 5 O s 99 -0.977700 4 C py Vector 96 Occ=0.000000D+00 E= 9.707753D-01 MO Center= 6.5D-01, -1.3D-01, 1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.016033 6 N s 188 -17.943135 7 N s 155 -10.787643 6 N s 10 7.986324 1 C s 99 -7.747260 4 C py 14 7.349961 1 C s 101 -6.862650 4 C s 190 -6.707792 7 N py 130 6.509825 5 O s 68 -6.076548 3 N s Vector 97 Occ=0.000000D+00 E= 1.008070D+00 MO Center= -3.4D-01, -7.8D-01, 5.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.413033 7 N s 10 7.148044 1 C s 69 -5.606738 3 N px 97 5.250348 4 C s 68 -4.443316 3 N s 99 -4.081888 4 C py 39 -3.427813 2 O s 159 -3.234801 6 N s 155 -3.185153 6 N s 11 3.080015 1 C px Vector 98 Occ=0.000000D+00 E= 1.031240D+00 MO Center= -3.7D-02, 2.1D-01, 1.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.346869 1 C dyz 71 -1.186771 3 N pz 158 -1.114136 6 N pz 115 0.814580 4 C dyz 100 0.649893 4 C pz 156 0.581042 6 N px 187 0.572419 7 N pz 13 0.557027 1 C pz 223 0.475239 9 H pz 191 -0.456681 7 N pz Vector 99 Occ=0.000000D+00 E= 1.064022D+00 MO Center= 2.1D-02, 1.4D-01, 2.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.529695 2 O s 101 -5.299395 4 C s 126 -4.626034 5 O s 97 -4.576114 4 C s 99 4.537903 4 C py 39 -4.329735 2 O s 16 3.453924 1 C py 155 3.178007 6 N s 93 3.144351 4 C s 14 3.055238 1 C s Vector 100 Occ=0.000000D+00 E= 1.071731D+00 MO Center= -9.4D-02, 4.9D-01, -4.8D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.985606 5 O s 99 -5.787432 4 C py 43 5.425580 2 O s 188 -3.253863 7 N s 126 3.209002 5 O s 128 -3.012648 5 O py 160 2.732402 6 N px 68 -2.663078 3 N s 12 2.533559 1 C py 226 -2.421603 10 H s Vector 101 Occ=0.000000D+00 E= 1.092599D+00 MO Center= -4.6D-01, -5.7D-03, 8.9D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.283532 7 N s 188 3.539432 7 N s 159 -3.021728 6 N s 11 -2.657724 1 C px 101 2.310524 4 C s 156 2.240425 6 N px 97 2.098815 4 C s 68 -1.944043 3 N s 43 -1.831523 2 O s 185 -1.831211 7 N px Vector 102 Occ=0.000000D+00 E= 1.099136D+00 MO Center= -6.1D-01, -5.5D-01, -4.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.832806 7 N s 184 7.890942 7 N s 159 -7.274490 6 N s 101 7.211386 4 C s 43 -5.336547 2 O s 11 -5.273500 1 C px 14 -5.260379 1 C s 16 -4.835234 1 C py 68 -4.610620 3 N s 97 4.527524 4 C s Vector 103 Occ=0.000000D+00 E= 1.113214D+00 MO Center= -5.1D-01, -5.1D-01, 8.4D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.941816 7 N s 10 -6.905413 1 C s 101 -5.511182 4 C s 14 4.563684 1 C s 97 4.536206 4 C s 69 4.484984 3 N px 16 4.000913 1 C py 188 -3.276302 7 N s 103 2.834582 4 C py 185 -2.725564 7 N px Vector 104 Occ=0.000000D+00 E= 1.152021D+00 MO Center= -7.5D-01, -1.3D+00, 7.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.859890 2 O pz 71 1.370857 3 N pz 17 1.212730 1 C pz 46 -1.160812 2 O pz 115 0.961522 4 C dyz 100 -0.795649 4 C pz 26 0.786133 1 C dxz 184 0.641229 7 N s 38 -0.633641 2 O pz 133 0.578293 5 O pz Vector 105 Occ=0.000000D+00 E= 1.181909D+00 MO Center= -4.8D-01, 7.2D-01, -9.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.258618 2 O s 184 -6.496299 7 N s 11 4.679486 1 C px 126 4.223066 5 O s 130 -3.663378 5 O s 12 3.278003 1 C py 155 2.229746 6 N s 14 2.212774 1 C s 72 2.197892 3 N s 226 -2.060202 10 H s Vector 106 Occ=0.000000D+00 E= 1.201184D+00 MO Center= -3.6D-01, -1.4D-01, -5.6D-03, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.341662 4 C s 68 -12.972423 3 N s 155 -8.874728 6 N s 184 8.241058 7 N s 11 -6.570840 1 C px 99 -5.671474 4 C py 72 -5.559922 3 N s 69 -4.968619 3 N px 156 4.361426 6 N px 12 3.348132 1 C py Vector 107 Occ=0.000000D+00 E= 1.218436D+00 MO Center= -1.5D-01, 1.3D+00, 4.9D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.172918 1 C s 157 -1.970845 6 N py 68 -1.947501 3 N s 97 1.862524 4 C s 184 -1.867019 7 N s 129 1.473564 5 O pz 12 1.421007 1 C py 6 -1.381417 1 C s 74 1.286563 3 N py 29 -1.203505 1 C dzz Vector 108 Occ=0.000000D+00 E= 1.224044D+00 MO Center= -1.0D-01, 8.0D-01, -1.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.201784 1 C s 68 -3.146252 3 N s 157 -2.287952 6 N py 188 -2.236337 7 N s 97 2.056050 4 C s 6 -2.032664 1 C s 29 -1.993677 1 C dzz 12 1.951471 1 C py 74 1.909333 3 N py 14 1.865739 1 C s Vector 109 Occ=0.000000D+00 E= 1.249041D+00 MO Center= 1.3D-01, 1.2D+00, -3.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.901145 7 N s 157 -2.523413 6 N py 101 2.442896 4 C s 14 -2.387704 1 C s 184 -2.281337 7 N s 126 -2.215518 5 O s 68 2.020246 3 N s 97 2.025171 4 C s 99 1.776899 4 C py 39 1.661803 2 O s Vector 110 Occ=0.000000D+00 E= 1.257408D+00 MO Center= 1.2D-02, 8.4D-01, -6.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.458230 4 C s 101 2.740592 4 C s 10 2.395956 1 C s 72 -2.351913 3 N s 157 -2.291668 6 N py 126 -2.216920 5 O s 188 2.204067 7 N s 127 -1.713063 5 O px 39 1.665988 2 O s 14 -1.584074 1 C s Vector 111 Occ=0.000000D+00 E= 1.307419D+00 MO Center= -5.5D-01, -9.5D-02, -2.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.817250 2 O s 126 -9.587404 5 O s 159 -9.029829 6 N s 12 8.076315 1 C py 97 7.887708 4 C s 188 7.468062 7 N s 184 -6.996796 7 N s 11 6.010915 1 C px 10 -5.965008 1 C s 155 5.463158 6 N s Vector 112 Occ=0.000000D+00 E= 1.331857D+00 MO Center= -5.4D-02, -9.2D-02, 6.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -12.603181 4 C s 10 12.496293 1 C s 12 8.934245 1 C py 159 8.631562 6 N s 188 -7.728218 7 N s 39 6.679767 2 O s 68 -6.340718 3 N s 70 5.004668 3 N py 72 -4.603581 3 N s 157 4.457421 6 N py Vector 113 Occ=0.000000D+00 E= 1.367054D+00 MO Center= 9.2D-02, 3.8D-02, 1.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.251701 7 N s 157 3.810676 6 N py 12 -3.147239 1 C py 98 -2.987884 4 C px 70 -2.878066 3 N py 99 -2.441692 4 C py 97 2.345749 4 C s 43 -2.298216 2 O s 10 2.181702 1 C s 126 2.184560 5 O s Vector 114 Occ=0.000000D+00 E= 1.373614D+00 MO Center= 2.5D-01, 3.1D-02, 8.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.111828 7 N s 157 5.971367 6 N py 98 -4.471609 4 C px 10 4.348494 1 C s 12 -4.105065 1 C py 159 3.521061 6 N s 126 3.483976 5 O s 99 -3.329427 4 C py 70 -3.143173 3 N py 186 2.947071 7 N py Vector 115 Occ=0.000000D+00 E= 1.416877D+00 MO Center= -2.3D-01, -1.5D+00, 1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.115047 1 C s 39 6.861055 2 O s 97 5.964017 4 C s 6 -4.755636 1 C s 184 -4.207778 7 N s 11 4.182026 1 C px 101 3.843753 4 C s 27 -3.783857 1 C dyy 24 -3.327260 1 C dxx 29 -3.005155 1 C dzz Vector 116 Occ=0.000000D+00 E= 1.436359D+00 MO Center= -2.9D-01, -1.5D-01, -4.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.522473 4 C s 184 -2.187140 7 N s 155 1.865876 6 N s 86 1.744481 3 N dyz 39 1.547092 2 O s 26 -1.334093 1 C dxz 101 1.244173 4 C s 216 1.246483 9 H s 68 1.093378 3 N s 99 1.088518 4 C py Vector 117 Occ=0.000000D+00 E= 1.438033D+00 MO Center= 2.3D-01, 6.4D-01, -1.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 12.052320 4 C py 10 10.868991 1 C s 126 -10.143967 5 O s 97 7.375418 4 C s 155 6.480008 6 N s 68 6.361288 3 N s 130 -6.343052 5 O s 69 4.787354 3 N px 184 -3.951063 7 N s 43 -3.761844 2 O s Vector 118 Occ=0.000000D+00 E= 1.447492D+00 MO Center= -8.3D-01, 3.6D-01, -8.4D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.388706 1 C s 216 -6.344113 9 H s 73 -4.577061 3 N px 226 4.224521 10 H s 72 3.803873 3 N s 68 3.244483 3 N s 160 -3.129701 6 N px 98 2.998666 4 C px 159 -2.805736 6 N s 221 -2.621669 9 H px Vector 119 Occ=0.000000D+00 E= 1.509091D+00 MO Center= -2.4D-01, 3.5D-01, -2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.111044 5 O s 184 8.440882 7 N s 155 -7.804277 6 N s 99 -7.642685 4 C py 159 -6.130551 6 N s 157 3.319421 6 N py 12 -3.254674 1 C py 98 3.091611 4 C px 11 -2.804141 1 C px 128 -2.693715 5 O py Vector 120 Occ=0.000000D+00 E= 1.528127D+00 MO Center= 3.0D-02, -1.5D-01, 6.3D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.216477 4 C s 156 -4.664111 6 N px 101 4.112591 4 C s 10 4.017711 1 C s 93 -3.871739 4 C s 98 -3.738349 4 C px 72 -3.541163 3 N s 111 -3.128573 4 C dxx 114 -3.131222 4 C dyy 130 -3.062775 5 O s Vector 121 Occ=0.000000D+00 E= 1.561460D+00 MO Center= -1.3D-01, 5.4D-01, 2.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.241416 6 N s 126 6.749813 5 O s 101 6.131986 4 C s 70 6.059097 3 N py 188 5.158657 7 N s 97 5.079907 4 C s 93 -4.896048 4 C s 11 -4.753182 1 C px 39 -4.330569 2 O s 111 -4.050431 4 C dxx Vector 122 Occ=0.000000D+00 E= 1.570594D+00 MO Center= -3.8D-01, 3.2D-01, -5.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.703831 6 N s 126 3.498136 5 O s 70 2.885732 3 N py 188 2.836155 7 N s 97 2.697129 4 C s 101 2.503923 4 C s 99 -2.320237 4 C py 14 -2.301804 1 C s 98 2.118998 4 C px 10 -2.042207 1 C s Vector 123 Occ=0.000000D+00 E= 1.580286D+00 MO Center= -9.7D-02, -3.4D-01, 8.7D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.046798 4 C s 68 -11.352219 3 N s 10 9.902271 1 C s 99 -9.619441 4 C py 72 -9.089817 3 N s 69 -7.312688 3 N px 155 -6.863360 6 N s 156 5.929740 6 N px 126 4.901160 5 O s 14 4.780373 1 C s Vector 124 Occ=0.000000D+00 E= 1.587091D+00 MO Center= 9.3D-02, -2.3D-01, 7.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.177283 4 C s 10 6.020519 1 C s 68 -5.565692 3 N s 72 -4.502540 3 N s 99 -3.748773 4 C py 69 -3.411368 3 N px 14 2.595095 1 C s 73 -1.956393 3 N px 24 -1.868364 1 C dxx 156 1.856485 6 N px Vector 125 Occ=0.000000D+00 E= 1.598858D+00 MO Center= 2.5D-01, 3.9D-01, -9.4D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.136713 4 C s 99 -8.722006 4 C py 126 7.912601 5 O s 155 -7.399877 6 N s 156 7.410441 6 N px 188 6.836563 7 N s 159 -6.776547 6 N s 10 -5.782562 1 C s 225 -5.376775 10 H s 160 5.215631 6 N px Vector 126 Occ=0.000000D+00 E= 1.647336D+00 MO Center= 7.8D-02, -2.0D-02, 5.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.911944 3 N s 155 -6.431520 6 N s 184 -5.661472 7 N s 69 4.875191 3 N px 156 4.156554 6 N px 11 4.037358 1 C px 126 -3.362959 5 O s 101 -3.327204 4 C s 215 2.912051 9 H s 10 -2.867385 1 C s Vector 127 Occ=0.000000D+00 E= 1.716716D+00 MO Center= 6.4D-01, 1.1D-01, 1.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 1.584968 7 N dyz 173 1.490946 6 N dyz 171 1.378308 6 N dxz 187 1.273925 7 N pz 158 -1.028315 6 N pz 155 1.022559 6 N s 200 -0.855356 7 N dxz 99 0.796133 4 C py 97 -0.652491 4 C s 13 -0.646211 1 C pz Vector 128 Occ=0.000000D+00 E= 1.747712D+00 MO Center= -1.4D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.439373 3 N s 12 -6.538410 1 C py 69 5.715848 3 N px 10 -4.359950 1 C s 39 -4.225970 2 O s 184 4.013373 7 N s 72 3.710127 3 N s 156 -3.486871 6 N px 155 3.228390 6 N s 97 -3.115896 4 C s Vector 129 Occ=0.000000D+00 E= 1.828049D+00 MO Center= 1.4D-01, 2.7D-01, 3.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.439543 3 N s 97 -8.031456 4 C s 10 -5.106351 1 C s 159 4.597821 6 N s 70 -3.316568 3 N py 98 -3.050397 4 C px 155 3.025000 6 N s 184 2.870971 7 N s 188 -2.684684 7 N s 69 2.595998 3 N px Vector 130 Occ=0.000000D+00 E= 1.849537D+00 MO Center= -5.0D-01, -2.4D-01, -1.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.266887 4 C s 55 1.210546 2 O dxz 113 -1.206594 4 C dxz 142 1.072229 5 O dxz 68 -0.882802 3 N s 155 -0.872995 6 N s 57 -0.753199 2 O dyz 26 -0.726020 1 C dxz 71 -0.697113 3 N pz 173 0.607887 6 N dyz Vector 131 Occ=0.000000D+00 E= 1.885303D+00 MO Center= -2.7D-02, 4.9D-02, 2.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.897047 7 N s 10 -9.817446 1 C s 68 6.889699 3 N s 14 -5.931199 1 C s 69 5.309105 3 N px 101 4.879202 4 C s 11 -4.811004 1 C px 12 -4.081669 1 C py 97 -4.029740 4 C s 72 3.995686 3 N s Vector 132 Occ=0.000000D+00 E= 1.942060D+00 MO Center= 4.0D-01, -5.5D-01, 1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.444698 7 N s 155 -9.337543 6 N s 186 6.367111 7 N py 157 5.550178 6 N py 10 -5.384313 1 C s 99 -4.396321 4 C py 97 4.024239 4 C s 180 -3.781113 7 N s 188 -3.726746 7 N s 12 -3.664477 1 C py Vector 133 Occ=0.000000D+00 E= 1.960614D+00 MO Center= -1.0D-01, 1.4D-01, 1.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.231334 3 N s 155 5.453921 6 N s 87 -2.805511 3 N dzz 12 -2.649489 1 C py 72 -2.599566 3 N s 97 -2.489046 4 C s 215 -2.240671 9 H s 64 -2.196304 3 N s 184 2.068935 7 N s 24 -2.018260 1 C dxx Vector 134 Occ=0.000000D+00 E= 2.012596D+00 MO Center= 2.3D-01, -6.5D-02, 7.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -10.996093 7 N s 155 10.083641 6 N s 11 5.599263 1 C px 185 4.755092 7 N px 68 3.950028 3 N s 98 -3.084906 4 C px 156 -3.035367 6 N px 97 -2.410780 4 C s 188 -2.391328 7 N s 10 2.254848 1 C s Vector 135 Occ=0.000000D+00 E= 2.021653D+00 MO Center= -1.6D-01, -9.8D-02, 4.1D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.646093 7 N s 155 -1.894963 6 N s 113 1.721010 4 C dxz 26 -1.507801 1 C dxz 86 1.450280 3 N dyz 173 -1.131701 6 N dyz 28 1.115243 1 C dyz 55 1.092413 2 O dxz 202 -1.089370 7 N dyz 142 -0.931285 5 O dxz Vector 136 Occ=0.000000D+00 E= 2.043190D+00 MO Center= 3.1D-01, 1.0D-01, 7.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.560997 6 N s 159 -13.453644 6 N s 188 7.878361 7 N s 68 -6.744687 3 N s 101 5.425578 4 C s 72 5.184189 3 N s 14 -4.194941 1 C s 160 4.091293 6 N px 225 -4.037325 10 H s 73 3.817370 3 N px Vector 137 Occ=0.000000D+00 E= 2.048552D+00 MO Center= -4.7D-01, -9.5D-01, 4.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.063201 6 N s 159 -4.911928 6 N s 188 3.037111 7 N s 68 -2.658522 3 N s 28 2.142450 1 C dyz 160 1.884337 6 N px 101 1.809403 4 C s 57 1.663454 2 O dyz 72 1.562690 3 N s 161 1.533086 6 N py Vector 138 Occ=0.000000D+00 E= 2.115760D+00 MO Center= 1.4D-01, -4.2D-01, 9.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.919989 3 N s 10 -4.798625 1 C s 99 3.782350 4 C py 157 -3.303002 6 N py 186 -3.025205 7 N py 155 2.936923 6 N s 159 -2.934391 6 N s 201 -2.702791 7 N dyy 184 2.598951 7 N s 185 -2.555924 7 N px Vector 139 Occ=0.000000D+00 E= 2.142307D+00 MO Center= 8.8D-03, 1.2D-01, 2.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.852670 9 H s 72 5.986076 3 N s 39 -5.293767 2 O s 159 5.140953 6 N s 188 -4.892478 7 N s 225 4.823465 10 H s 114 4.734068 4 C dyy 184 4.099633 7 N s 126 -4.007754 5 O s 82 -3.810319 3 N dxx Vector 140 Occ=0.000000D+00 E= 2.175210D+00 MO Center= -2.4D-01, -5.3D-01, 6.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.848285 2 O s 184 5.120219 7 N s 205 -4.607170 8 H s 114 4.251426 4 C dyy 68 3.503567 3 N s 40 3.301369 2 O px 225 3.312411 10 H s 27 -3.101253 1 C dyy 25 -2.901907 1 C dxy 10 -2.653775 1 C s Vector 141 Occ=0.000000D+00 E= 2.209226D+00 MO Center= 2.2D-01, -7.7D-01, 1.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.036930 7 N s 188 -8.240019 7 N s 155 -6.465683 6 N s 159 4.284129 6 N s 25 3.942342 1 C dxy 68 -3.912541 3 N s 180 -3.717094 7 N s 14 3.546543 1 C s 203 -3.061443 7 N dzz 198 -2.956696 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.226761D+00 MO Center= -1.5D-01, 1.5D+00, -1.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 2.774587 4 C dyz 144 2.058447 5 O dyz 129 -1.338980 5 O pz 184 -0.966878 7 N s 171 -0.941159 6 N dxz 26 0.725370 1 C dxz 158 0.690787 6 N pz 28 0.658406 1 C dyz 114 0.660346 4 C dyy 155 0.646838 6 N s Vector 143 Occ=0.000000D+00 E= 2.245403D+00 MO Center= 3.6D-01, -1.6D-01, 9.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.736301 7 N s 184 -5.170138 7 N s 14 -3.130605 1 C s 215 3.115398 9 H s 130 -2.716260 5 O s 12 -2.587645 1 C py 43 -2.561146 2 O s 225 2.495091 10 H s 159 -2.381248 6 N s 99 2.346899 4 C py Vector 144 Occ=0.000000D+00 E= 2.389929D+00 MO Center= 1.5D-01, 4.8D-01, 1.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.548685 6 N s 155 -5.459713 6 N s 188 -5.385829 7 N s 39 -4.882659 2 O s 225 -4.338228 10 H s 169 3.913203 6 N dxx 72 -3.872450 3 N s 112 3.884660 4 C dxy 10 3.572482 1 C s 151 3.523530 6 N s Vector 145 Occ=0.000000D+00 E= 2.401471D+00 MO Center= -4.7D-01, -1.0D+00, 6.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 5.289565 8 H s 215 -4.636674 9 H s 155 -3.634822 6 N s 68 -3.333721 3 N s 69 -3.303032 3 N px 82 3.272993 3 N dxx 39 -3.175201 2 O s 159 3.107224 6 N s 70 2.634958 3 N py 41 2.608198 2 O py Vector 146 Occ=0.000000D+00 E= 2.548979D+00 MO Center= -2.4D-01, -9.6D-01, 1.0D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.669675 2 O s 225 -4.110668 10 H s 12 3.941310 1 C py 41 3.329431 2 O py 156 2.854252 6 N px 157 2.675604 6 N py 11 2.503012 1 C px 6 -2.456651 1 C s 27 -2.387798 1 C dyy 40 2.391117 2 O px Vector 147 Occ=0.000000D+00 E= 2.597456D+00 MO Center= -4.2D-01, -1.2D+00, 9.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.103443 2 O s 25 -4.165210 1 C dxy 12 3.075729 1 C py 14 2.185698 1 C s 184 2.180141 7 N s 205 -2.186633 8 H s 41 2.045088 2 O py 24 -1.976703 1 C dxx 68 -1.779410 3 N s 6 -1.693498 1 C s Vector 148 Occ=0.000000D+00 E= 2.669109D+00 MO Center= 4.6D-02, 1.2D+00, -7.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.080170 4 C dxy 159 -3.767617 6 N s 188 3.004572 7 N s 25 2.942962 1 C dxy 126 2.680561 5 O s 14 -2.323713 1 C s 101 2.278472 4 C s 155 2.220402 6 N s 39 -2.155826 2 O s 172 -1.885297 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.715031D+00 MO Center= -2.5D-01, 1.9D+00, -1.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.037841 5 O s 99 -7.400455 4 C py 128 -6.221045 5 O py 39 -6.077354 2 O s 184 5.067423 7 N s 93 -4.639433 4 C s 12 -4.571423 1 C py 155 -4.456340 6 N s 114 -4.127831 4 C dyy 97 -3.427842 4 C s Vector 150 Occ=0.000000D+00 E= 2.808250D+00 MO Center= -6.4D-01, -1.8D+00, 1.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.604957 4 C s 68 -4.482974 3 N s 14 -4.402876 1 C s 16 -4.229182 1 C py 39 3.492134 2 O s 43 -3.446537 2 O s 10 2.934526 1 C s 188 2.925411 7 N s 72 2.423364 3 N s 159 -2.406963 6 N s Vector 151 Occ=0.000000D+00 E= 2.884019D+00 MO Center= -2.4D-01, -5.2D-01, 5.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.658495 1 C pz 5 -1.174051 1 C pz 96 0.810754 4 C pz 92 -0.580078 4 C pz 68 0.574143 3 N s 13 -0.567075 1 C pz 97 -0.534101 4 C s 84 -0.523270 3 N dxz 160 -0.508424 6 N px 75 0.495318 3 N pz Vector 152 Occ=0.000000D+00 E= 2.909102D+00 MO Center= -1.9D-01, 7.1D-01, -6.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.680618 4 C pz 92 -1.143424 4 C pz 9 -0.847524 1 C pz 100 -0.755598 4 C pz 144 0.608786 5 O dyz 5 0.576165 1 C pz 115 0.485233 4 C dyz 129 -0.412589 5 O pz 13 0.408986 1 C pz 57 0.397711 2 O dyz Vector 153 Occ=0.000000D+00 E= 3.089462D+00 MO Center= 2.3D-02, 5.2D-01, -7.5D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.327583 7 N s 69 5.112067 3 N px 215 5.008240 9 H s 225 -4.785629 10 H s 156 4.114027 6 N px 159 -4.066823 6 N s 188 2.661812 7 N s 11 -2.558773 1 C px 72 2.404486 3 N s 14 -2.228917 1 C s Vector 154 Occ=0.000000D+00 E= 3.197573D+00 MO Center= -5.7D-01, 6.1D-01, -1.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.454382 5 O s 39 5.294061 2 O s 43 -3.228950 2 O s 99 -2.216467 4 C py 143 -2.196440 5 O dyy 140 -2.062631 5 O dxx 145 -2.049165 5 O dzz 130 -1.857735 5 O s 184 -1.838285 7 N s 155 -1.742284 6 N s Vector 155 Occ=0.000000D+00 E= 3.232178D+00 MO Center= -6.3D-01, -1.9D-01, -3.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.421126 5 O s 39 -7.169854 2 O s 12 -3.221641 1 C py 184 2.908939 7 N s 99 -2.644064 4 C py 159 2.303734 6 N s 188 -2.100564 7 N s 155 -2.071970 6 N s 53 2.016630 2 O dxx 56 1.877724 2 O dyy Vector 156 Occ=0.000000D+00 E= 3.249146D+00 MO Center= -1.8D-01, -3.3D-01, 4.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.813906 5 O s 20 1.553770 1 C dxz 39 -1.531385 2 O s 26 -0.992377 1 C dxz 99 -0.994186 4 C py 155 -0.809457 6 N s 184 0.798905 7 N s 107 -0.695357 4 C dxz 109 -0.642518 4 C dyz 68 -0.546914 3 N s Vector 157 Occ=0.000000D+00 E= 3.272889D+00 MO Center= -2.5D-01, 5.6D-02, 4.7D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.720689 2 O s 184 -2.457758 7 N s 126 -2.364943 5 O s 99 2.088335 4 C py 155 1.980194 6 N s 72 1.781711 3 N s 69 1.720957 3 N px 114 -1.453610 4 C dyy 22 -1.339797 1 C dyz 68 1.318868 3 N s Vector 158 Occ=0.000000D+00 E= 3.293827D+00 MO Center= -1.3D-01, 5.8D-01, -4.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.135019 7 N s 99 -4.607425 4 C py 126 4.260956 5 O s 72 -4.130355 3 N s 155 -4.039224 6 N s 39 -3.813493 2 O s 69 -3.643491 3 N px 68 -3.591775 3 N s 156 3.105468 6 N px 114 3.031866 4 C dyy Vector 159 Occ=0.000000D+00 E= 3.325455D+00 MO Center= -2.0D-01, 4.7D-01, -4.7D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.264933 7 N s 99 -1.669024 4 C py 155 -1.580919 6 N s 126 1.485214 5 O s 107 1.355932 4 C dxz 72 -1.205360 3 N s 68 -1.194000 3 N s 113 -1.182646 4 C dxz 157 1.170349 6 N py 39 -1.146247 2 O s Vector 160 Occ=0.000000D+00 E= 3.400992D+00 MO Center= -2.9D-01, 4.3D-01, -4.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.369849 4 C s 68 -3.927107 3 N s 155 -3.409700 6 N s 99 -3.316945 4 C py 184 3.143962 7 N s 10 -2.393814 1 C s 11 -2.072375 1 C px 130 1.570468 5 O s 159 -1.507925 6 N s 95 1.486565 4 C py Vector 161 Occ=0.000000D+00 E= 3.440812D+00 MO Center= -1.6D-01, 5.0D-01, -3.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.525556 4 C dyz 115 -1.269877 4 C dyz 28 -1.026056 1 C dyz 22 1.003253 1 C dyz 26 -0.786744 1 C dxz 10 -0.744035 1 C s 184 0.616234 7 N s 20 0.604995 1 C dxz 97 -0.560496 4 C s 126 0.438758 5 O s Vector 162 Occ=0.000000D+00 E= 3.449174D+00 MO Center= -1.2D-01, -9.7D-02, 2.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.424903 7 N s 10 4.083776 1 C s 126 -3.596059 5 O s 155 3.034155 6 N s 159 -2.045579 6 N s 11 1.929548 1 C px 39 1.904984 2 O s 99 1.747855 4 C py 12 1.668752 1 C py 101 1.648273 4 C s Vector 163 Occ=0.000000D+00 E= 3.465452D+00 MO Center= -2.7D-01, 2.0D-01, -2.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -3.581438 6 N s 97 3.297900 4 C s 156 2.534298 6 N px 10 2.208305 1 C s 225 -1.727686 10 H s 112 -1.708649 4 C dxy 98 1.672823 4 C px 39 1.606094 2 O s 25 -1.468876 1 C dxy 72 -1.440117 3 N s Vector 164 Occ=0.000000D+00 E= 3.531457D+00 MO Center= -2.2D-01, 5.0D-01, -4.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.811694 3 N s 97 -2.714302 4 C s 112 -2.442050 4 C dxy 69 2.355675 3 N px 94 2.191546 4 C px 98 2.050482 4 C px 99 2.003909 4 C py 70 1.719452 3 N py 27 -1.562859 1 C dyy 39 1.361808 2 O s Vector 165 Occ=0.000000D+00 E= 3.572654D+00 MO Center= 3.2D-03, 1.4D-01, 1.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.096273 3 N s 155 3.807983 6 N s 69 3.419067 3 N px 10 -3.106587 1 C s 68 2.935233 3 N s 215 2.884546 9 H s 126 -2.668648 5 O s 99 2.407335 4 C py 112 -2.249917 4 C dxy 184 -1.938443 7 N s Vector 166 Occ=0.000000D+00 E= 3.620462D+00 MO Center= -1.7D-01, -3.2D-01, 4.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.259539 1 C s 97 -3.400317 4 C s 70 2.957366 3 N py 99 2.240622 4 C py 215 2.083464 9 H s 69 1.724124 3 N px 184 1.727436 7 N s 7 -1.570352 1 C px 72 1.450418 3 N s 29 -1.394812 1 C dzz Vector 167 Occ=0.000000D+00 E= 3.662582D+00 MO Center= 2.1D-01, 8.9D-02, 6.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.220641 2 O s 184 -3.734831 7 N s 159 3.172917 6 N s 188 -2.798136 7 N s 25 -2.673109 1 C dxy 10 2.658718 1 C s 126 -2.632337 5 O s 155 2.614705 6 N s 12 2.506920 1 C py 185 1.785820 7 N px Vector 168 Occ=0.000000D+00 E= 3.678499D+00 MO Center= -5.5D-02, -7.1D-02, 1.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.014571 7 N s 10 4.860856 1 C s 159 4.157176 6 N s 39 3.857181 2 O s 188 -3.725878 7 N s 126 -3.556841 5 O s 155 3.117325 6 N s 12 2.971378 1 C py 25 -2.525211 1 C dxy 185 2.172813 7 N px Vector 169 Occ=0.000000D+00 E= 3.704303D+00 MO Center= -2.2D-01, -3.2D-02, -3.9D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.409937 2 O s 10 -2.947579 1 C s 8 2.065262 1 C py 25 -1.926901 1 C dxy 97 -1.869811 4 C s 126 1.798971 5 O s 68 -1.630295 3 N s 215 1.609896 9 H s 95 -1.488908 4 C py 73 1.400411 3 N px Vector 170 Occ=0.000000D+00 E= 3.756308D+00 MO Center= -2.7D-01, -2.6D+00, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.210385 8 H pz 213 -0.710188 8 H pz 26 0.616911 1 C dxz 17 -0.317150 1 C pz 46 0.312702 2 O pz 191 0.310181 7 N pz 57 0.303396 2 O dyz 28 -0.287936 1 C dyz 20 -0.267929 1 C dxz 55 -0.261351 2 O dxz Vector 171 Occ=0.000000D+00 E= 3.784914D+00 MO Center= -4.7D-01, 3.7D-01, -6.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 -0.829027 4 C dyz 68 -0.821346 3 N s 220 -0.814762 9 H pz 10 0.792753 1 C s 67 -0.651861 3 N pz 69 -0.645698 3 N px 184 -0.642812 7 N s 12 0.611516 1 C py 154 -0.599639 6 N pz 39 0.593189 2 O s Vector 172 Occ=0.000000D+00 E= 3.835246D+00 MO Center= -1.0D-01, -2.4D-02, 1.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.202783 3 N s 97 -5.549379 4 C s 99 5.331135 4 C py 155 4.802742 6 N s 69 4.644345 3 N px 126 -4.553827 5 O s 10 -4.192729 1 C s 72 3.777830 3 N s 156 -2.903214 6 N px 12 -2.540409 1 C py Vector 173 Occ=0.000000D+00 E= 3.930983D+00 MO Center= 3.2D-01, 3.7D-01, 2.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.645690 7 N s 97 3.027112 4 C s 39 -2.715289 2 O s 10 -2.103557 1 C s 12 -2.110032 1 C py 188 2.026817 7 N s 111 -1.892555 4 C dxx 226 -1.755309 10 H s 93 -1.710654 4 C s 112 -1.673037 4 C dxy Vector 174 Occ=0.000000D+00 E= 3.955323D+00 MO Center= 1.0D+00, -4.0D-02, 1.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.479447 4 C s 183 -1.081535 7 N pz 184 1.044142 7 N s 99 -1.033112 4 C py 155 -0.919254 6 N s 156 0.858911 6 N px 179 0.859999 7 N pz 126 0.821565 5 O s 157 0.770000 6 N py 225 -0.699750 10 H s Vector 175 Occ=0.000000D+00 E= 4.036132D+00 MO Center= -3.6D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.711937 3 N s 184 -3.139584 7 N s 155 2.982642 6 N s 99 2.316113 4 C py 12 -2.073787 1 C py 11 2.057155 1 C px 70 -1.965814 3 N py 69 1.845366 3 N px 188 -1.822011 7 N s 97 -1.637955 4 C s Vector 176 Occ=0.000000D+00 E= 4.051810D+00 MO Center= -9.3D-01, 9.2D-02, -8.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.345544 3 N pz 67 1.244411 3 N pz 63 -0.974829 3 N pz 220 -0.675856 9 H pz 183 0.581092 7 N pz 223 0.508761 9 H pz 13 0.468229 1 C pz 187 -0.457550 7 N pz 179 -0.444734 7 N pz 115 -0.390246 4 C dyz Vector 177 Occ=0.000000D+00 E= 4.064961D+00 MO Center= 7.2D-02, -1.4D-01, 4.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.779238 1 C dxy 39 -1.977289 2 O s 226 -1.763691 10 H s 216 1.660071 9 H s 73 1.386175 3 N px 156 1.328083 6 N px 160 1.289695 6 N px 10 1.208702 1 C s 14 1.103872 1 C s 184 1.010068 7 N s Vector 178 Occ=0.000000D+00 E= 4.101506D+00 MO Center= 8.1D-01, 1.6D-01, 1.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.180586 3 N s 158 -1.186017 6 N pz 154 1.124373 6 N pz 155 1.020156 6 N s 183 -0.873347 7 N pz 150 -0.863848 6 N pz 97 -0.825328 4 C s 156 -0.818776 6 N px 12 -0.786138 1 C py 99 0.787770 4 C py Vector 179 Occ=0.000000D+00 E= 4.123968D+00 MO Center= 3.3D-01, 1.5D-01, 4.6D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.293140 7 N s 157 2.934555 6 N py 39 -2.499775 2 O s 98 -2.232092 4 C px 12 -2.104037 1 C py 70 -1.768117 3 N py 25 1.675402 1 C dxy 186 1.560063 7 N py 82 -1.241854 3 N dxx 188 1.206640 7 N s Vector 180 Occ=0.000000D+00 E= 4.174136D+00 MO Center= -4.7D-01, -1.0D+00, 6.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 3.773324 4 C py 68 3.739500 3 N s 184 -3.613544 7 N s 159 3.320154 6 N s 155 3.252589 6 N s 126 -3.093053 5 O s 97 -2.870168 4 C s 188 -2.651805 7 N s 72 1.968194 3 N s 11 1.918697 1 C px Vector 181 Occ=0.000000D+00 E= 4.218714D+00 MO Center= 4.7D-01, 1.6D-01, 7.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.963285 6 N s 68 3.386644 3 N s 184 2.254350 7 N s 93 -2.078303 4 C s 69 2.042596 3 N px 156 -2.024364 6 N px 114 -1.967684 4 C dyy 111 -1.946445 4 C dxx 101 1.858212 4 C s 159 -1.772972 6 N s Vector 182 Occ=0.000000D+00 E= 4.319533D+00 MO Center= -9.0D-02, -4.7D-01, 6.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.964132 3 N s 97 -3.386591 4 C s 69 2.767912 3 N px 70 -2.669126 3 N py 11 2.554375 1 C px 39 2.373593 2 O s 155 2.258241 6 N s 10 -2.182982 1 C s 72 2.027786 3 N s 98 -1.948176 4 C px Vector 183 Occ=0.000000D+00 E= 4.329506D+00 MO Center= -3.4D-01, 2.5D-01, -3.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.941839 4 C s 68 -4.288612 3 N s 69 -3.244389 3 N px 114 3.218500 4 C dyy 156 3.216292 6 N px 99 -2.842521 4 C py 155 -2.842789 6 N s 184 -2.156047 7 N s 11 1.803295 1 C px 39 1.561005 2 O s Vector 184 Occ=0.000000D+00 E= 4.867353D+00 MO Center= 5.0D-02, 8.8D-03, 4.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.346717 3 N dyz 167 0.938302 6 N dyz 86 -0.907712 3 N dyz 196 0.816947 7 N dyz 173 -0.786537 6 N dyz 202 -0.710069 7 N dyz 194 0.670340 7 N dxz 200 -0.440570 7 N dxz 13 -0.229806 1 C pz 184 0.217118 7 N s Vector 185 Occ=0.000000D+00 E= 4.900711D+00 MO Center= 1.0D+00, 9.6D-02, 1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.189687 6 N dxz 194 1.048261 7 N dxz 167 -0.960967 6 N dyz 171 -0.869270 6 N dxz 200 -0.714102 7 N dxz 173 0.638846 6 N dyz 196 0.558335 7 N dyz 26 -0.463851 1 C dxz 184 -0.399758 7 N s 187 0.358774 7 N pz Vector 186 Occ=0.000000D+00 E= 4.914054D+00 MO Center= 6.3D-01, -5.8D-01, 1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.777026 7 N s 6 -3.240604 1 C s 24 -2.631025 1 C dxx 27 -2.123859 1 C dyy 185 -2.047714 7 N px 181 -1.953456 7 N px 68 -1.772794 3 N s 7 -1.740802 1 C px 198 1.713461 7 N dxx 11 -1.531463 1 C px Vector 187 Occ=0.000000D+00 E= 4.950129D+00 MO Center= 6.8D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.619130 7 N dyz 202 -1.224211 7 N dyz 194 -0.794126 7 N dxz 80 -0.616479 3 N dyz 200 0.580209 7 N dxz 28 0.552895 1 C dyz 86 0.548285 3 N dyz 187 -0.462172 7 N pz 158 0.450502 6 N pz 78 -0.377721 3 N dxz Vector 188 Occ=0.000000D+00 E= 4.981451D+00 MO Center= -8.3D-03, 5.6D-02, 2.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.495759 1 C s 97 -3.302788 4 C s 155 2.657266 6 N s 184 -2.578435 7 N s 93 1.678821 4 C s 66 -1.436044 3 N py 95 -1.352481 4 C py 39 -1.284846 2 O s 83 -1.249993 3 N dxy 186 -1.227501 7 N py Vector 189 Occ=0.000000D+00 E= 4.993463D+00 MO Center= 3.7D-01, 3.5D-01, 5.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 1.348384 6 N dyz 173 -1.097371 6 N dyz 80 -1.045720 3 N dyz 86 0.902504 3 N dyz 10 0.803275 1 C s 165 0.685863 6 N dxz 26 -0.636796 1 C dxz 171 -0.583747 6 N dxz 115 0.573295 4 C dyz 194 0.499173 7 N dxz Vector 190 Occ=0.000000D+00 E= 5.022651D+00 MO Center= -8.4D-01, -2.6D-02, -6.8D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.641012 3 N dxz 84 -1.484063 3 N dxz 28 0.649465 1 C dyz 115 -0.566574 4 C dyz 80 -0.533269 3 N dyz 38 -0.508994 2 O pz 86 0.487762 3 N dyz 42 0.471201 2 O pz 34 0.422181 2 O pz 129 0.368660 5 O pz Vector 191 Occ=0.000000D+00 E= 5.071856D+00 MO Center= 6.5D-01, 1.2D-02, 1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.358430 6 N dxz 171 -1.289771 6 N dxz 194 -1.093472 7 N dxz 200 1.086321 7 N dxz 26 0.743046 1 C dxz 80 0.572368 3 N dyz 86 -0.528936 3 N dyz 78 0.505303 3 N dxz 84 -0.400489 3 N dxz 113 -0.380060 4 C dxz Vector 192 Occ=0.000000D+00 E= 5.091296D+00 MO Center= 1.7D-01, 3.5D-01, 2.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.271461 3 N s 184 3.936581 7 N s 97 -2.641805 4 C s 10 -2.465995 1 C s 188 -2.448214 7 N s 157 2.300478 6 N py 159 2.238832 6 N s 186 1.906900 7 N py 126 1.548197 5 O s 155 -1.408760 6 N s Vector 193 Occ=0.000000D+00 E= 5.110069D+00 MO Center= -8.7D-01, -1.7D+00, 8.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.409591 2 O pz 34 -1.143128 2 O pz 42 -0.896017 2 O pz 78 0.767986 3 N dxz 84 -0.766977 3 N dxz 46 0.440335 2 O pz 17 -0.413566 1 C pz 13 0.301386 1 C pz 28 0.284489 1 C dyz 71 -0.260789 3 N pz Vector 194 Occ=0.000000D+00 E= 5.119530D+00 MO Center= -5.5D-02, 4.8D-01, -2.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.848660 1 C s 184 -2.733355 7 N s 155 -2.105757 6 N s 215 1.629534 9 H s 25 1.232356 1 C dxy 65 1.220566 3 N px 82 -1.038815 3 N dxx 97 0.979381 4 C s 185 0.967510 7 N px 98 0.859219 4 C px Vector 195 Occ=0.000000D+00 E= 5.154428D+00 MO Center= 6.6D-01, 1.5D-01, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.580954 3 N s 170 2.182209 6 N dxy 155 -2.055515 6 N s 157 -2.010485 6 N py 126 -1.781107 5 O s 101 -1.727424 4 C s 14 1.671887 1 C s 98 1.581526 4 C px 39 1.509891 2 O s 93 1.363780 4 C s Vector 196 Occ=0.000000D+00 E= 5.206073D+00 MO Center= -2.8D-01, 2.2D+00, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.490416 5 O pz 121 -1.205444 5 O pz 129 -0.887004 5 O pz 133 0.512601 5 O pz 104 -0.480661 4 C pz 171 0.464367 6 N dxz 165 -0.374176 6 N dxz 84 -0.368033 3 N dxz 78 0.305348 3 N dxz 115 -0.301175 4 C dyz Vector 197 Occ=0.000000D+00 E= 5.228155D+00 MO Center= 1.7D-01, 2.7D-02, 5.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.647171 7 N s 68 2.279828 3 N s 126 1.974959 5 O s 12 -1.938091 1 C py 170 -1.910830 6 N dxy 185 -1.821407 7 N px 83 -1.534851 3 N dxy 199 -1.508564 7 N dxy 6 -1.433387 1 C s 11 -1.389676 1 C px Vector 198 Occ=0.000000D+00 E= 5.277588D+00 MO Center= 7.0D-01, -2.0D-01, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.884710 6 N s 184 -5.827520 7 N s 186 -2.408540 7 N py 39 1.958176 2 O s 12 1.934886 1 C py 159 -1.778628 6 N s 11 1.722790 1 C px 199 1.600944 7 N dxy 193 -1.324479 7 N dxy 97 -1.220934 4 C s Vector 199 Occ=0.000000D+00 E= 5.301236D+00 MO Center= -4.5D-01, -4.2D-02, -1.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.662137 6 N s 188 3.469145 7 N s 101 3.349476 4 C s 155 3.146894 6 N s 68 3.050424 3 N s 83 2.998830 3 N dxy 14 -2.886527 1 C s 99 2.252571 4 C py 93 -1.972587 4 C s 186 -1.716785 7 N py Vector 200 Occ=0.000000D+00 E= 5.329779D+00 MO Center= 5.5D-01, 2.1D-01, 9.1D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.238694 6 N s 184 -2.118420 7 N s 99 1.851387 4 C py 126 -1.418593 5 O s 156 -1.246354 6 N px 159 1.034256 6 N s 130 -1.001804 5 O s 98 -0.980610 4 C px 112 0.971864 4 C dxy 170 -0.970707 6 N dxy Vector 201 Occ=0.000000D+00 E= 5.396437D+00 MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.133314 1 C s 188 -2.120414 7 N s 159 1.644588 6 N s 216 -1.351849 9 H s 14 1.312775 1 C s 73 -1.282656 3 N px 160 -1.153193 6 N px 6 -1.122124 1 C s 24 -1.126467 1 C dxx 11 1.099941 1 C px Vector 202 Occ=0.000000D+00 E= 5.595688D+00 MO Center= 7.9D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.552418 7 N s 155 -3.780031 6 N s 159 2.991045 6 N s 25 2.668731 1 C dxy 188 -2.673343 7 N s 180 -1.907103 7 N s 97 -1.775421 4 C s 101 -1.716583 4 C s 225 1.680785 10 H s 203 -1.468202 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.761514D+00 MO Center= -5.2D-02, 2.0D-01, 7.4D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.617155 7 N s 159 -2.419475 6 N s 72 2.276286 3 N s 215 2.247267 9 H s 112 -2.223512 4 C dxy 65 1.730814 3 N px 225 -1.624672 10 H s 152 1.612056 6 N px 68 -1.406960 3 N s 156 1.375905 6 N px Vector 204 Occ=0.000000D+00 E= 5.792654D+00 MO Center= 2.4D-01, 1.1D-01, 5.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.183928 4 C s 114 -1.644516 4 C dyy 99 -1.472750 4 C py 126 1.436144 5 O s 12 1.370031 1 C py 156 1.336996 6 N px 82 1.245179 3 N dxx 215 -1.201042 9 H s 226 -1.174901 10 H s 160 1.131283 6 N px Vector 205 Occ=0.000000D+00 E= 5.802559D+00 MO Center= -2.5D-01, -7.1D-01, 7.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.467885 7 N s 112 2.347388 4 C dxy 68 -1.887563 3 N s 159 1.748577 6 N s 69 -1.690414 3 N px 10 1.633326 1 C s 72 -1.545621 3 N s 83 -1.494846 3 N dxy 25 1.476555 1 C dxy 12 1.454763 1 C py Vector 206 Occ=0.000000D+00 E= 5.964637D+00 MO Center= -2.1D-01, -6.1D-01, 6.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.472146 6 N s 27 -2.179479 1 C dyy 68 1.978575 3 N s 7 1.593138 1 C px 184 -1.491213 7 N s 112 1.436201 4 C dxy 11 1.428310 1 C px 114 -1.411952 4 C dyy 69 1.284405 3 N px 72 1.284382 3 N s Vector 207 Occ=0.000000D+00 E= 6.019640D+00 MO Center= -3.2D-02, 3.2D-01, 7.8D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.735644 3 N s 215 -3.662769 9 H s 225 3.177530 10 H s 155 -2.715120 6 N s 82 2.202600 3 N dxx 159 1.984460 6 N s 170 -1.939623 6 N dxy 72 -1.915299 3 N s 69 -1.708865 3 N px 156 -1.706081 6 N px Vector 208 Occ=0.000000D+00 E= 6.284746D+00 MO Center= -5.9D-01, -1.4D+00, 9.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.546278 1 C dxy 37 -2.000803 2 O py 8 -1.572540 1 C py 27 1.439784 1 C dyy 54 -1.363170 2 O dxy 7 -1.244835 1 C px 93 1.245063 4 C s 155 -1.246754 6 N s 101 -1.169928 4 C s 33 1.132562 2 O py Vector 209 Occ=0.000000D+00 E= 6.614577D+00 MO Center= -2.9D-01, 1.7D+00, -1.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.525034 4 C dyy 95 2.865845 4 C py 124 2.378331 5 O py 93 2.077250 4 C s 25 -1.782516 1 C dxy 143 -1.698853 5 O dyy 155 -1.696134 6 N s 126 -1.630735 5 O s 112 -1.515509 4 C dxy 128 1.480335 5 O py Vector 210 Occ=0.000000D+00 E= 6.841997D+00 MO Center= -4.3D-01, 1.7D+00, -1.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.705023 5 O dxz 142 -0.887243 5 O dxz 49 0.641482 2 O dxz 113 0.429896 4 C dxz 51 -0.395626 2 O dyz 138 0.394308 5 O dyz 55 -0.379581 2 O dxz 57 0.238081 2 O dyz 134 -0.225401 5 O dxx 144 -0.206133 5 O dyz Vector 211 Occ=0.000000D+00 E= 6.863612D+00 MO Center= -8.3D-01, -1.4D+00, 6.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.636451 2 O dxz 55 -0.991345 2 O dxz 136 -0.741399 5 O dxz 51 -0.616145 2 O dyz 142 0.397262 5 O dxz 57 0.387348 2 O dyz 26 0.356197 1 C dxz 28 -0.286854 1 C dyz 52 0.270547 2 O dzz 113 -0.248991 4 C dxz Vector 212 Occ=0.000000D+00 E= 6.911011D+00 MO Center= -3.3D-01, 2.3D+00, -2.4D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.421164 4 C dyy 126 -0.992391 5 O s 134 -0.932780 5 O dxx 95 0.880054 4 C py 139 0.873341 5 O dzz 112 -0.862379 4 C dxy 93 0.677517 4 C s 99 0.667253 4 C py 159 0.663708 6 N s 124 0.656536 5 O py Vector 213 Occ=0.000000D+00 E= 6.929761D+00 MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.800247 2 O dyz 57 -1.214994 2 O dyz 49 0.777473 2 O dxz 28 -0.632077 1 C dyz 55 -0.512688 2 O dxz 26 -0.440786 1 C dxz 42 -0.342655 2 O pz 84 0.279881 3 N dxz 138 -0.191908 5 O dyz 136 0.188565 5 O dxz Vector 214 Occ=0.000000D+00 E= 7.086687D+00 MO Center= -3.4D-01, 2.3D+00, -2.4D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.909851 5 O dyz 144 -1.419708 5 O dyz 115 -1.000074 4 C dyz 129 0.529333 5 O pz 136 -0.327762 5 O dxz 135 -0.297239 5 O dxy 171 0.270141 6 N dxz 142 0.245336 5 O dxz 84 -0.243126 3 N dxz 139 -0.241677 5 O dzz Vector 215 Occ=0.000000D+00 E= 7.182725D+00 MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.548993 2 O s 40 1.901324 2 O px 27 -1.663062 1 C dyy 205 -1.603483 8 H s 184 1.478633 7 N s 47 -1.076674 2 O dxx 25 1.035859 1 C dxy 6 -1.015448 1 C s 159 -1.004196 6 N s 58 -0.953845 2 O dzz Vector 216 Occ=0.000000D+00 E= 7.295170D+00 MO Center= -6.9D-01, -4.4D-01, -1.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.155429 2 O s 126 3.106157 5 O s 41 1.484381 2 O py 128 -1.446929 5 O py 159 -1.453218 6 N s 24 -1.376218 1 C dxx 111 -1.280069 4 C dxx 114 -1.268652 4 C dyy 6 -1.162090 1 C s 25 -1.123352 1 C dxy Vector 217 Occ=0.000000D+00 E= 7.309390D+00 MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.674315 4 C dxy 135 -1.820110 5 O dxy 141 1.735317 5 O dxy 127 -1.009488 5 O px 184 -0.991779 7 N s 159 0.741887 6 N s 151 0.677136 6 N s 39 -0.659444 2 O s 111 -0.595063 4 C dxx 64 -0.588693 3 N s Vector 218 Occ=0.000000D+00 E= 7.362028D+00 MO Center= -6.0D-01, 2.4D-01, -7.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.956892 5 O s 39 5.451438 2 O s 99 2.745570 4 C py 114 2.669282 4 C dyy 12 2.560163 1 C py 128 2.541883 5 O py 184 -1.731562 7 N s 93 1.500732 4 C s 24 -1.472003 1 C dxx 111 1.350715 4 C dxx Vector 219 Occ=0.000000D+00 E= 7.445847D+00 MO Center= -8.9D-01, -1.8D+00, 8.3D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.175027 7 N s 126 2.908972 5 O s 159 -2.726545 6 N s 101 2.587676 4 C s 41 -2.479044 2 O py 54 -2.279436 2 O dxy 11 -2.249651 1 C px 14 -2.227662 1 C s 184 2.096558 7 N s 48 1.978307 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.782963D+00 MO Center= -2.8D-01, -7.7D-01, 6.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.242924 1 C s 6 5.557877 1 C s 97 3.568383 4 C s 18 -3.076272 1 C dxx 23 -3.077421 1 C dzz 21 -3.041893 1 C dyy 24 -2.962168 1 C dxx 27 -2.926307 1 C dyy 29 -2.895166 1 C dzz 93 1.789235 4 C s Vector 221 Occ=0.000000D+00 E= 8.874730D+00 MO Center= -1.3D-01, 1.1D+00, -8.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.038920 4 C s 93 5.445546 4 C s 159 -3.594992 6 N s 114 -3.203734 4 C dyy 188 3.114002 7 N s 108 -3.053935 4 C dyy 110 -3.015009 4 C dzz 105 -2.984326 4 C dxx 116 -2.843377 4 C dzz 111 -2.789396 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273238D+01 MO Center= 1.0D+00, -2.3D-01, 1.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.232024 7 N s 155 -5.937186 6 N s 188 -5.064545 7 N s 180 4.957050 7 N s 159 4.483787 6 N s 151 -3.793500 6 N s 14 2.718157 1 C s 197 -2.523276 7 N dzz 192 -2.509435 7 N dxx 195 -2.451086 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281808D+01 MO Center= -9.9D-01, 1.7D-01, -1.0D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.741419 3 N s 64 6.418057 3 N s 81 -3.281096 3 N dzz 79 -3.235653 3 N dyy 76 -3.207981 3 N dxx 82 -3.057390 3 N dxx 85 -2.970732 3 N dyy 87 -2.829890 3 N dzz 72 -1.999333 3 N s 60 -1.887062 3 N s Vector 224 Occ=0.000000D+00 E= 1.288483D+01 MO Center= 1.0D+00, 4.4D-02, 1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.386176 6 N s 151 5.245157 6 N s 180 4.577166 7 N s 184 3.906892 7 N s 166 -2.567500 6 N dyy 168 -2.524211 6 N dzz 163 -2.482582 6 N dxx 172 -2.201763 6 N dyy 169 -2.132721 6 N dxx 195 -2.119149 7 N dyy Vector 225 Occ=0.000000D+00 E= 1.767301D+01 MO Center= -8.6D-01, -1.6D+00, 6.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.184941 2 O s 39 6.167187 2 O s 47 -3.118869 2 O dxx 50 -3.111108 2 O dyy 52 -3.126133 2 O dzz 122 2.784753 5 O s 56 -2.644489 2 O dyy 58 -2.623690 2 O dzz 43 -2.603238 2 O s 53 -2.612916 2 O dxx Vector 226 Occ=0.000000D+00 E= 1.777646D+01 MO Center= -4.1D-01, 1.9D+00, -2.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.991963 5 O s 122 6.947087 5 O s 39 -3.206349 2 O s 137 -3.132413 5 O dyy 134 -3.111214 5 O dxx 139 -3.118001 5 O dzz 99 -3.047032 4 C py 140 -2.780732 5 O dxx 145 -2.766871 5 O dzz 155 -2.717433 6 N s Vector 227 Occ=0.000000D+00 E= 3.579778D+01 MO Center= -1.0D-01, 1.2D+00, -9.0D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.445242 4 C s 93 5.110666 4 C s 89 -4.524947 4 C s 159 -4.022295 6 N s 111 -3.374725 4 C dxx 116 -3.364396 4 C dzz 114 -3.269886 4 C dyy 188 3.245948 7 N s 110 -2.851857 4 C dzz 105 -2.758087 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.588093D+01 MO Center= -2.9D-01, -8.9D-01, 7.9D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.872262 1 C s 6 5.277032 1 C s 2 -4.536541 1 C s 97 3.436269 4 C s 29 -3.339250 1 C dzz 27 -3.239052 1 C dyy 24 -3.170563 1 C dxx 23 -2.862804 1 C dzz 18 -2.742839 1 C dxx 21 -2.729482 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.025113D+01 MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.949364 7 N s 180 4.263366 7 N s 188 -3.758336 7 N s 176 -3.550620 7 N s 68 3.311294 3 N s 155 3.102555 6 N s 151 2.561417 6 N s 201 -2.210179 7 N dyy 203 -2.149936 7 N dzz 175 2.113391 7 N s Vector 230 Occ=0.000000D+00 E= 5.118509D+01 MO Center= 7.3D-01, 4.5D-02, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.218840 6 N s 184 -6.930969 7 N s 188 5.249640 7 N s 159 -4.838789 6 N s 68 4.078751 3 N s 147 -3.193932 6 N s 151 3.106372 6 N s 180 -2.752840 7 N s 176 2.661361 7 N s 14 -2.594619 1 C s Vector 231 Occ=0.000000D+00 E= 5.137145D+01 MO Center= -3.9D-01, 2.9D-01, -3.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.024387 3 N s 155 -4.579581 6 N s 159 4.107575 6 N s 64 4.078026 3 N s 60 -3.811774 3 N s 72 -2.894127 3 N s 82 -2.893286 3 N dxx 85 -2.706515 3 N dyy 151 -2.610104 6 N s 87 -2.526406 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.707444D+01 MO Center= -5.8D-01, 6.1D-01, -1.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.735281 5 O s 122 3.972939 5 O s 39 3.633475 2 O s 35 3.362492 2 O s 118 -3.369318 5 O s 31 -2.740249 2 O s 117 2.108497 5 O s 43 -1.980696 2 O s 140 -1.985949 5 O dxx 145 -1.982534 5 O dzz Vector 233 Occ=0.000000D+00 E= 6.741831D+01 MO Center= -7.0D-01, -3.3D-01, -3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.886632 5 O s 39 5.854406 2 O s 35 3.972285 2 O s 31 -3.396813 2 O s 184 -3.079698 7 N s 122 -3.055807 5 O s 118 2.753276 5 O s 99 2.730133 4 C py 155 2.579241 6 N s 30 2.114611 2 O s center of mass -------------- x = -0.19976012 y = 0.11203029 z = 0.02438494 moments of inertia (a.u.) ------------------ 795.329503522771 -71.618467032945 -23.928460906340 -71.618467032945 249.630907070826 65.865447952617 -23.928460906340 65.865447952617 1026.220986889920 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.045150 5.158924 5.158924 -10.362999 1 0 1 0 -1.299765 -2.758897 -2.758897 4.218028 1 0 0 1 0.094803 -0.647318 -0.647318 1.389439 2 2 0 0 -25.474454 -80.902890 -80.902890 136.331327 2 1 1 0 2.272007 -18.245021 -18.245021 38.762050 2 1 0 1 0.238040 -6.365266 -6.365266 12.968573 2 0 2 0 -33.170543 -221.561212 -221.561212 409.951881 2 0 1 1 0.470243 17.216433 17.216433 -33.962623 2 0 0 2 -30.172070 -17.576286 -17.576286 4.980502 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561640 -1.839407 0.161956 0.000373 0.000086 -0.000124 2 O -1.754436 -4.056711 0.218334 0.000030 -0.000239 0.000083 3 N -1.901416 0.327354 -0.201839 0.000496 -0.000122 0.000065 4 C -0.188782 2.352482 -0.185303 0.000711 -0.000282 0.000213 5 O -0.630870 4.571101 -0.468866 -0.000065 0.000304 -0.000103 6 N 2.046889 1.133350 0.234652 -0.000692 -0.000331 0.000090 7 N 1.819341 -1.470508 0.426206 -0.000151 0.000346 -0.000052 8 H -0.509051 -5.355812 0.497257 -0.000196 0.000227 -0.000046 9 H -3.776381 0.493052 -0.457114 -0.000752 -0.000082 -0.000060 10 H 3.753714 1.955841 0.280500 0.000246 0.000093 -0.000064 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 14.35 | ---------------------------------------- | WALL | 0.01 | 14.37 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 25 -392.70915428 -8.0D-06 0.00074 0.00017 0.00423 0.01581 2541.1 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33268 0.00008 2 Stretch 1 3 1.36177 -0.00017 3 Stretch 1 7 1.28264 -0.00019 4 Stretch 2 8 0.96369 -0.00029 5 Stretch 3 4 1.40352 0.00016 6 Stretch 3 9 1.00517 0.00074 7 Stretch 4 5 1.20649 0.00032 8 Stretch 4 6 1.36574 -0.00034 9 Stretch 6 7 1.38686 -0.00023 10 Stretch 6 10 1.00291 0.00026 11 Bend 1 2 8 107.91456 -0.00003 12 Bend 1 3 4 107.80844 -0.00015 13 Bend 1 3 9 127.32636 -0.00001 14 Bend 1 7 6 103.21075 0.00011 15 Bend 2 1 3 119.86136 -0.00005 16 Bend 2 1 7 126.64216 0.00007 17 Bend 3 1 7 113.49635 -0.00002 18 Bend 3 4 5 128.09926 0.00001 19 Bend 3 4 6 101.51905 -0.00005 20 Bend 4 3 9 124.86288 0.00016 21 Bend 4 6 7 113.95399 0.00011 22 Bend 4 6 10 125.38547 -0.00006 23 Bend 5 4 6 130.38159 0.00004 24 Bend 7 6 10 120.50439 -0.00006 25 Torsion 1 3 4 5 179.27789 -0.00002 26 Torsion 1 3 4 6 -0.83008 -0.00001 27 Torsion 1 7 6 4 -0.95360 -0.00001 28 Torsion 1 7 6 10 -176.65029 0.00002 29 Torsion 2 1 3 4 -179.80345 -0.00002 30 Torsion 2 1 3 9 -0.33943 -0.00002 31 Torsion 2 1 7 6 -179.51767 0.00002 32 Torsion 3 1 2 8 -179.79309 0.00001 33 Torsion 3 1 7 6 0.35273 -0.00000 34 Torsion 3 4 6 7 1.10997 0.00001 35 Torsion 3 4 6 10 176.56170 -0.00002 36 Torsion 4 3 1 7 0.31645 0.00001 37 Torsion 5 4 3 9 -0.20267 -0.00002 38 Torsion 5 4 6 7 -179.00157 0.00002 39 Torsion 5 4 6 10 -3.54984 -0.00001 40 Torsion 6 4 3 9 179.68936 -0.00001 41 Torsion 7 1 2 8 0.06987 -0.00001 42 Torsion 7 1 3 9 179.78047 0.00001 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 2542.4 Time prior to 1st pass: 2542.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7091549875 -6.96D+02 2.08D-05 8.62D-06 2549.5 d= 0,ls=0.0,diis 2 -392.7091559112 -9.24D-07 4.91D-06 1.83D-06 2556.5 Total DFT energy = -392.709155911151 One electron energy = -1134.688015203952 Coulomb energy = 489.009649672080 Exchange-Corr. energy = -49.824762283947 Nuclear repulsion energy = 302.793971904668 Numeric. integr. density = 51.999986630450 Total iterative time = 14.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970449D+01 MO Center= -9.3D-01, -2.1D+00, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553998 2 O s 31 0.464392 2 O s 39 0.025285 2 O s Vector 2 Occ=2.000000D+00 E=-1.960198D+01 MO Center= -3.3D-01, 2.4D+00, -2.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553996 5 O s 118 0.464456 5 O s 126 0.029991 5 O s Vector 3 Occ=2.000000D+00 E=-1.482400D+01 MO Center= 1.1D+00, 6.0D-01, 1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560330 6 N s 147 0.458879 6 N s 155 0.039788 6 N s Vector 4 Occ=2.000000D+00 E=-1.481953D+01 MO Center= -1.0D+00, 1.7D-01, -1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560312 3 N s 60 0.458888 3 N s 68 0.038252 3 N s Vector 5 Occ=2.000000D+00 E=-1.479236D+01 MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560345 7 N s 176 0.458862 7 N s 184 0.041109 7 N s 188 -0.029093 7 N s Vector 6 Occ=2.000000D+00 E=-1.069530D+01 MO Center= -3.0D-01, -9.7D-01, 8.6D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566484 1 C s 2 0.453216 1 C s 10 0.070010 1 C s 6 0.028084 1 C s Vector 7 Occ=2.000000D+00 E=-1.069094D+01 MO Center= -1.0D-01, 1.2D+00, -9.8D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566502 4 C s 89 0.453284 4 C s 97 0.068588 4 C s 93 0.026716 4 C s Vector 8 Occ=2.000000D+00 E=-1.260601D+00 MO Center= -4.7D-01, -1.4D+00, 1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.404219 2 O s 39 0.250082 2 O s 6 0.212048 1 C s 64 0.154108 3 N s 180 0.143103 7 N s 31 -0.138001 2 O s 151 0.129497 6 N s 10 0.099511 1 C s 93 0.091189 4 C s 2 -0.088604 1 C s Vector 9 Occ=2.000000D+00 E=-1.209622D+00 MO Center= -1.2D-01, 1.4D-01, 3.3D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.274506 2 O s 151 -0.231381 6 N s 122 -0.222999 5 O s 93 -0.209064 4 C s 39 0.198515 2 O s 126 -0.172507 5 O s 64 -0.164884 3 N s 180 -0.131044 7 N s 97 -0.096305 4 C s 31 -0.093750 2 O s Vector 10 Occ=2.000000D+00 E=-1.147438D+00 MO Center= -3.0D-02, 1.2D+00, -8.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.397268 5 O s 126 0.264054 5 O s 180 -0.198301 7 N s 151 -0.163355 6 N s 118 -0.136814 5 O s 35 0.125014 2 O s 93 0.116028 4 C s 95 0.113619 4 C py 91 0.096399 4 C py 6 -0.089091 1 C s Vector 11 Occ=2.000000D+00 E=-1.047832D+00 MO Center= -3.4D-01, 1.2D-01, -2.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.419603 3 N s 151 -0.234796 6 N s 68 0.183949 3 N s 180 -0.172731 7 N s 60 -0.144128 3 N s 155 -0.124489 6 N s 184 -0.098450 7 N s 59 -0.092854 3 N s 147 0.082801 6 N s 6 0.075135 1 C s Vector 12 Occ=2.000000D+00 E=-9.402386D-01 MO Center= 5.3D-01, 3.6D-03, 9.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.301668 6 N s 180 -0.297841 7 N s 6 -0.216366 1 C s 122 -0.139972 5 O s 155 0.139282 6 N s 93 0.135401 4 C s 184 -0.119396 7 N s 35 0.112408 2 O s 147 -0.101306 6 N s 176 0.100452 7 N s Vector 13 Occ=2.000000D+00 E=-7.758147D-01 MO Center= -1.9D-01, -3.7D-01, 4.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.214300 4 C s 37 -0.177625 2 O py 66 0.153378 3 N py 152 -0.141592 6 N px 6 -0.134911 1 C s 7 0.129740 1 C px 33 -0.119624 2 O py 225 -0.117892 10 H s 41 -0.116771 2 O py 151 -0.114717 6 N s Vector 14 Occ=2.000000D+00 E=-7.560416D-01 MO Center= -3.0D-01, -1.8D-01, 1.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.239147 1 C s 180 -0.168181 7 N s 65 0.154900 3 N px 93 0.149583 4 C s 215 -0.144528 9 H s 37 0.143694 2 O py 64 -0.139161 3 N s 152 -0.128041 6 N px 68 -0.115291 3 N s 153 0.114222 6 N py Vector 15 Occ=2.000000D+00 E=-6.630959D-01 MO Center= -2.9D-01, -4.2D-01, 3.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.197666 1 C py 66 -0.155983 3 N py 93 -0.149647 4 C s 182 0.147816 7 N py 153 -0.143831 6 N py 4 0.128119 1 C py 65 0.128262 3 N px 37 -0.127321 2 O py 126 0.124247 5 O s 215 -0.121032 9 H s Vector 16 Occ=2.000000D+00 E=-6.349532D-01 MO Center= -1.2D-01, -6.5D-01, 7.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.215342 2 O py 153 -0.162086 6 N py 66 0.147239 3 N py 33 0.144756 2 O py 41 0.143772 2 O py 205 -0.133732 8 H s 8 -0.125887 1 C py 93 0.114708 4 C s 94 -0.113069 4 C px 149 -0.106285 6 N py Vector 17 Occ=2.000000D+00 E=-5.982203D-01 MO Center= 4.7D-03, 3.8D-01, -9.0D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.216039 6 N px 65 0.201039 3 N px 94 -0.159193 4 C px 225 0.153774 10 H s 148 0.144623 6 N px 215 -0.141032 9 H s 61 0.133247 3 N px 156 0.115741 6 N px 90 -0.106656 4 C px 224 0.106262 10 H s Vector 18 Occ=2.000000D+00 E=-5.948604D-01 MO Center= -9.1D-02, -6.5D-02, 3.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.165398 1 C pz 67 0.159608 3 N pz 38 0.140676 2 O pz 154 0.137019 6 N pz 71 0.126583 3 N pz 183 0.125552 7 N pz 42 0.120962 2 O pz 96 0.113517 4 C pz 94 -0.111769 4 C px 152 0.106900 6 N px Vector 19 Occ=2.000000D+00 E=-5.334035D-01 MO Center= -5.0D-01, 7.4D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.265378 5 O s 124 0.251349 5 O py 36 0.223422 2 O px 122 0.206092 5 O s 120 0.177998 5 O py 40 0.173672 2 O px 95 -0.174261 4 C py 128 0.159840 5 O py 32 0.152357 2 O px 93 -0.146346 4 C s Vector 20 Occ=2.000000D+00 E=-5.118996D-01 MO Center= -4.2D-01, -4.6D-01, 2.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.286116 2 O pz 42 0.252039 2 O pz 34 0.191023 2 O pz 96 -0.174236 4 C pz 125 -0.156217 5 O pz 154 -0.135138 6 N pz 129 -0.131582 5 O pz 9 0.121144 1 C pz 158 -0.114815 6 N pz 92 -0.109651 4 C pz Vector 21 Occ=2.000000D+00 E=-5.111242D-01 MO Center= -4.4D-01, -2.7D-01, -9.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.254376 2 O px 39 -0.199275 2 O s 40 0.197566 2 O px 124 -0.188045 5 O py 32 0.173529 2 O px 126 -0.152620 5 O s 120 -0.133550 5 O py 122 -0.131526 5 O s 7 -0.127649 1 C px 35 -0.127698 2 O s Vector 22 Occ=2.000000D+00 E=-4.295588D-01 MO Center= 2.0D-01, 4.1D-01, 1.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.225368 5 O pz 183 -0.217490 7 N pz 129 0.191261 5 O pz 154 -0.183295 6 N pz 187 -0.178741 7 N pz 38 0.159053 2 O pz 158 -0.154225 6 N pz 121 0.150913 5 O pz 42 0.146121 2 O pz 179 -0.140562 7 N pz Vector 23 Occ=2.000000D+00 E=-4.259580D-01 MO Center= 8.0D-01, -3.1D-01, 1.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.253609 7 N s 181 0.253017 7 N px 185 0.214364 7 N px 184 0.212562 7 N s 177 0.177760 7 N px 182 -0.173071 7 N py 186 -0.152443 7 N py 6 -0.140910 1 C s 123 0.138027 5 O px 151 -0.129339 6 N s Vector 24 Occ=2.000000D+00 E=-3.942959D-01 MO Center= -5.3D-01, 9.6D-02, -3.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.323188 3 N pz 71 0.295650 3 N pz 63 0.207578 3 N pz 38 -0.174721 2 O pz 154 -0.175039 6 N pz 42 -0.163891 2 O pz 158 -0.160187 6 N pz 125 -0.133451 5 O pz 34 -0.116860 2 O pz 129 -0.115215 5 O pz Vector 25 Occ=2.000000D+00 E=-3.570149D-01 MO Center= -1.2D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.364663 5 O px 127 0.331593 5 O px 119 0.247535 5 O px 184 -0.146516 7 N s 112 0.144039 4 C dxy 159 -0.144560 6 N s 66 0.127874 3 N py 182 0.107861 7 N py 153 -0.093780 6 N py 152 0.089622 6 N px Vector 26 Occ=2.000000D+00 E=-2.906804D-01 MO Center= 3.1D-01, 2.9D-01, 4.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.245043 6 N pz 154 0.236306 6 N pz 183 -0.228757 7 N pz 187 -0.225076 7 N pz 125 -0.215285 5 O pz 129 -0.199758 5 O pz 9 -0.164300 1 C pz 13 -0.155794 1 C pz 150 0.154289 6 N pz 179 -0.150648 7 N pz Vector 27 Occ=0.000000D+00 E=-1.156571D-02 MO Center= -6.8D-01, -2.3D+00, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.842103 4 C s 207 -1.717899 8 H s 188 1.540063 7 N s 16 -1.477250 1 C py 14 -1.425434 1 C s 72 1.226073 3 N s 217 -0.968875 9 H s 103 -0.608555 4 C py 73 -0.455955 3 N px 227 -0.445197 10 H s Vector 28 Occ=0.000000D+00 E= 6.614143D-03 MO Center= 3.0D-01, -3.9D-01, 5.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.596120 8 H s 227 -1.495799 10 H s 217 -1.311768 9 H s 16 1.076729 1 C py 188 1.008130 7 N s 160 0.710742 6 N px 161 0.531759 6 N py 226 -0.528277 10 H s 73 -0.470925 3 N px 130 0.458786 5 O s Vector 29 Occ=0.000000D+00 E= 1.166853D-02 MO Center= 1.7D-01, 4.4D-01, -3.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.200912 9 H s 227 -2.174829 10 H s 188 1.984066 7 N s 14 -1.606437 1 C s 160 1.574740 6 N px 73 1.557559 3 N px 101 1.520081 4 C s 159 -1.501692 6 N s 16 -0.956156 1 C py 216 0.783198 9 H s Vector 30 Occ=0.000000D+00 E= 4.194920D-02 MO Center= -3.0D-01, -3.8D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.599548 1 C pz 104 0.974649 4 C pz 75 -0.740812 3 N pz 191 -0.442914 7 N pz 160 0.337888 6 N px 16 0.317226 1 C py 162 -0.237188 6 N pz 46 -0.232319 2 O pz 133 -0.219493 5 O pz 97 0.207546 4 C s Vector 31 Occ=0.000000D+00 E= 5.160276D-02 MO Center= -8.0D-02, -4.0D-02, -4.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.387046 1 C s 101 5.031875 4 C s 72 -3.450914 3 N s 188 -3.168388 7 N s 97 1.914292 4 C s 10 1.874160 1 C s 217 -1.657987 9 H s 227 -1.583558 10 H s 73 -1.468323 3 N px 159 -1.467161 6 N s Vector 32 Occ=0.000000D+00 E= 5.991979D-02 MO Center= -1.2D+00, 8.7D-01, -1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -3.716004 4 C py 101 3.690308 4 C s 16 -3.021930 1 C py 159 -2.668239 6 N s 72 -2.384868 3 N s 15 -2.285349 1 C px 130 2.158942 5 O s 43 -2.089663 2 O s 207 -1.942208 8 H s 10 1.472099 1 C s Vector 33 Occ=0.000000D+00 E= 6.226836D-02 MO Center= 3.9D-01, -3.7D-01, 1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.967295 7 N s 15 -4.346444 1 C px 159 -2.846508 6 N s 72 -2.239905 3 N s 16 2.064602 1 C py 101 1.830532 4 C s 102 1.733252 4 C px 217 -1.640396 9 H s 130 -1.548877 5 O s 207 1.283164 8 H s Vector 34 Occ=0.000000D+00 E= 7.019290D-02 MO Center= 2.0D-01, -4.1D-01, 9.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.673538 1 C pz 191 -0.562314 7 N pz 187 -0.375211 7 N pz 104 0.366022 4 C pz 162 0.344491 6 N pz 9 0.328755 1 C pz 100 -0.268984 4 C pz 75 -0.259318 3 N pz 183 -0.243455 7 N pz 5 0.211982 1 C pz Vector 35 Occ=0.000000D+00 E= 8.417765D-02 MO Center= -3.7D-01, 3.6D-01, -3.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.071220 1 C pz 104 -1.751800 4 C pz 191 -0.768176 7 N pz 100 0.465182 4 C pz 160 -0.436252 6 N px 162 0.435682 6 N pz 46 -0.386913 2 O pz 75 -0.361508 3 N pz 133 0.293176 5 O pz 226 0.258820 10 H s Vector 36 Occ=0.000000D+00 E= 9.179431D-02 MO Center= -2.7D-01, 9.6D-01, -8.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.837780 4 C pz 17 -0.925012 1 C pz 162 -0.738975 6 N pz 133 -0.657389 5 O pz 100 0.604858 4 C pz 75 -0.531000 3 N pz 191 0.497939 7 N pz 13 0.323490 1 C pz 96 0.289220 4 C pz 71 -0.239414 3 N pz Vector 37 Occ=0.000000D+00 E= 9.637202D-02 MO Center= 2.4D-02, -7.9D-01, 9.2D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.197473 7 N s 72 6.657815 3 N s 14 5.211079 1 C s 159 4.650358 6 N s 16 -4.492491 1 C py 101 -3.760593 4 C s 207 -3.726195 8 H s 103 3.485260 4 C py 43 -3.049864 2 O s 102 2.913360 4 C px Vector 38 Occ=0.000000D+00 E= 1.088685D-01 MO Center= -1.4D-01, 9.5D-01, -6.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.511618 6 N s 14 8.347398 1 C s 101 -7.775462 4 C s 102 -6.488800 4 C px 72 -3.414772 3 N s 227 3.121404 10 H s 103 3.050356 4 C py 217 -3.022942 9 H s 188 -2.677055 7 N s 15 -2.374922 1 C px Vector 39 Occ=0.000000D+00 E= 1.178079D-01 MO Center= 7.9D-02, -9.8D-01, 1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.165189 4 C s 14 -17.340258 1 C s 188 11.920194 7 N s 16 -10.589883 1 C py 159 -8.514120 6 N s 103 -7.779533 4 C py 207 -3.205562 8 H s 74 -2.797304 3 N py 190 2.720173 7 N py 161 2.616678 6 N py Vector 40 Occ=0.000000D+00 E= 1.366126D-01 MO Center= -1.6D-02, 1.6D-01, 2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.586380 6 N s 188 -2.512701 7 N s 73 -2.295946 3 N px 14 2.275492 1 C s 16 2.265743 1 C py 101 -2.104442 4 C s 72 -1.751287 3 N s 160 -1.487432 6 N px 161 -1.425850 6 N py 217 -1.429413 9 H s Vector 41 Occ=0.000000D+00 E= 1.381056D-01 MO Center= -2.4D+00, 1.7D-01, -4.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.220570 6 N s 14 8.969836 1 C s 16 7.034088 1 C py 101 -7.011973 4 C s 73 -6.104268 3 N px 188 -5.690649 7 N s 217 -4.842810 9 H s 72 -4.810749 3 N s 103 3.218480 4 C py 160 -3.102763 6 N px Vector 42 Occ=0.000000D+00 E= 1.439510D-01 MO Center= 1.1D+00, 5.0D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.256836 1 C s 188 7.230463 7 N s 159 -6.488786 6 N s 161 5.165567 6 N py 101 -4.298959 4 C s 190 3.687301 7 N py 160 3.596245 6 N px 227 -2.515554 10 H s 72 2.349002 3 N s 74 1.856924 3 N py Vector 43 Occ=0.000000D+00 E= 1.527570D-01 MO Center= 1.7D+00, 5.0D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.229611 7 N s 159 -6.917382 6 N s 160 -4.404868 6 N px 190 4.257269 7 N py 227 3.413203 10 H s 73 -3.344340 3 N px 101 -2.969989 4 C s 161 2.597810 6 N py 16 -1.969031 1 C py 97 -1.915689 4 C s Vector 44 Occ=0.000000D+00 E= 1.726417D-01 MO Center= -3.9D-01, -1.2D+00, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.927332 4 C s 16 -12.269852 1 C py 14 -9.666982 1 C s 159 -6.688777 6 N s 10 5.268185 1 C s 103 -5.148861 4 C py 188 4.731309 7 N s 207 -4.051009 8 H s 190 3.708915 7 N py 160 -2.480097 6 N px Vector 45 Occ=0.000000D+00 E= 1.853823D-01 MO Center= 3.8D-01, -5.3D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.713709 4 C s 97 -3.331485 4 C s 15 -2.634574 1 C px 188 -2.480645 7 N s 189 2.409432 7 N px 103 -2.352727 4 C py 160 -2.144416 6 N px 72 -1.994449 3 N s 190 -2.002511 7 N py 43 -1.980349 2 O s Vector 46 Occ=0.000000D+00 E= 2.001972D-01 MO Center= 9.0D-02, 4.0D-02, -9.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.362130 4 C s 159 -6.307107 6 N s 72 -6.106848 3 N s 16 -5.384923 1 C py 14 -4.441779 1 C s 97 4.281595 4 C s 103 -3.982207 4 C py 188 1.965559 7 N s 73 -1.759282 3 N px 162 1.574895 6 N pz Vector 47 Occ=0.000000D+00 E= 2.009417D-01 MO Center= -1.7D-01, 3.4D-01, 9.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.408636 4 C s 16 -4.613052 1 C py 72 -4.521964 3 N s 159 -4.361007 6 N s 14 -4.091309 1 C s 103 -2.946912 4 C py 97 2.833196 4 C s 104 1.752637 4 C pz 75 -1.693346 3 N pz 162 -1.592288 6 N pz Vector 48 Occ=0.000000D+00 E= 2.078682D-01 MO Center= 6.5D-01, -8.0D-01, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.856330 7 N pz 162 -2.143818 6 N pz 17 -1.168750 1 C pz 75 0.862428 3 N pz 46 -0.685552 2 O pz 159 0.659009 6 N s 187 -0.588163 7 N pz 189 -0.426191 7 N px 104 0.397746 4 C pz 188 -0.341391 7 N s Vector 49 Occ=0.000000D+00 E= 2.179337D-01 MO Center= 1.4D-01, -1.1D+00, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.861697 1 C s 72 -8.800069 3 N s 16 6.044082 1 C py 188 -4.144975 7 N s 10 4.090869 1 C s 97 3.782001 4 C s 101 -3.493685 4 C s 206 2.987644 8 H s 159 -2.751048 6 N s 184 1.870462 7 N s Vector 50 Occ=0.000000D+00 E= 2.294275D-01 MO Center= -5.0D-01, 1.0D-01, -2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.215853 1 C s 16 5.379499 1 C py 74 5.388856 3 N py 15 -3.841119 1 C px 102 3.578744 4 C px 101 -3.200429 4 C s 190 -3.054270 7 N py 160 2.802523 6 N px 159 -2.435013 6 N s 161 -2.302584 6 N py Vector 51 Occ=0.000000D+00 E= 2.425331D-01 MO Center= -1.8D-01, -4.3D-01, 2.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.526119 6 N s 101 -11.622116 4 C s 14 8.847382 1 C s 72 -8.176462 3 N s 16 7.338320 1 C py 190 -6.268407 7 N py 188 -4.861837 7 N s 74 4.271661 3 N py 15 -3.855447 1 C px 43 -3.592703 2 O s Vector 52 Occ=0.000000D+00 E= 2.481903D-01 MO Center= -1.2D-01, -9.4D-01, -1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.526037 1 C s 16 8.031866 1 C py 101 -7.897337 4 C s 161 6.245880 6 N py 188 6.051320 7 N s 10 5.784150 1 C s 72 -5.647696 3 N s 159 -4.299303 6 N s 73 -2.984274 3 N px 97 2.770506 4 C s Vector 53 Occ=0.000000D+00 E= 2.507061D-01 MO Center= -6.3D-01, -1.2D+00, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.754797 1 C pz 46 -1.976443 2 O pz 14 1.852232 1 C s 101 -1.596693 4 C s 191 -1.601660 7 N pz 16 1.552173 1 C py 75 -1.289588 3 N pz 72 -1.136783 3 N s 10 0.811496 1 C s 133 -0.605371 5 O pz Vector 54 Occ=0.000000D+00 E= 2.700780D-01 MO Center= -3.5D-02, 2.4D-01, 5.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.629514 1 C s 159 6.147729 6 N s 188 -5.754383 7 N s 73 -4.653073 3 N px 216 -4.221681 9 H s 226 -3.895162 10 H s 10 3.676928 1 C s 74 3.460759 3 N py 97 2.541075 4 C s 101 -2.538244 4 C s Vector 55 Occ=0.000000D+00 E= 2.819551D-01 MO Center= -6.5D-02, 2.7D-01, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -11.009701 7 N s 14 10.565715 1 C s 101 -9.068195 4 C s 226 4.390860 10 H s 74 4.332369 3 N py 160 -4.069147 6 N px 43 -3.979443 2 O s 73 3.984372 3 N px 216 3.736935 9 H s 161 -3.537545 6 N py Vector 56 Occ=0.000000D+00 E= 2.935201D-01 MO Center= 4.8D-02, -5.6D-02, 5.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.407543 7 N s 72 -12.282037 3 N s 161 8.911808 6 N py 159 -8.219871 6 N s 216 6.039833 9 H s 73 5.195562 3 N px 101 -5.145997 4 C s 190 5.073154 7 N py 102 -4.826234 4 C px 14 4.226516 1 C s Vector 57 Occ=0.000000D+00 E= 3.041975D-01 MO Center= -6.1D-01, -4.3D-01, 1.1D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.904174 6 N s 188 -7.294336 7 N s 72 6.067506 3 N s 101 -4.119621 4 C s 160 -3.407693 6 N px 16 -2.877196 1 C py 45 -2.701545 2 O py 206 -2.366174 8 H s 130 -2.293411 5 O s 189 2.127936 7 N px Vector 58 Occ=0.000000D+00 E= 3.187288D-01 MO Center= 6.1D-02, 4.4D-01, 8.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -16.983502 7 N s 159 15.624319 6 N s 190 -8.574142 7 N py 101 7.818228 4 C s 14 -6.455100 1 C s 206 -4.585980 8 H s 103 -4.151368 4 C py 43 3.993959 2 O s 161 -3.942600 6 N py 97 3.616400 4 C s Vector 59 Occ=0.000000D+00 E= 3.206976D-01 MO Center= -3.3D-01, 1.7D+00, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 3.008356 4 C pz 188 2.931977 7 N s 159 -2.529652 6 N s 133 -2.451130 5 O pz 17 -2.251067 1 C pz 190 1.499065 7 N py 162 -1.357740 6 N pz 46 1.199161 2 O pz 101 -1.130864 4 C s 191 0.977640 7 N pz Vector 60 Occ=0.000000D+00 E= 3.355233D-01 MO Center= 3.2D-02, 9.5D-01, -5.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.002886 1 C s 101 -13.045954 4 C s 188 -7.822551 7 N s 72 6.016072 3 N s 73 5.765529 3 N px 103 5.452378 4 C py 16 5.220937 1 C py 97 -3.922601 4 C s 161 3.119577 6 N py 216 3.096827 9 H s Vector 61 Occ=0.000000D+00 E= 3.398508D-01 MO Center= -4.6D-02, 1.3D+00, -7.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 33.859874 6 N s 188 -31.505138 7 N s 14 17.397000 1 C s 101 -17.309082 4 C s 190 -9.677284 7 N py 103 8.573748 4 C py 161 -7.591458 6 N py 97 -6.103412 4 C s 16 5.781239 1 C py 73 4.409937 3 N px Vector 62 Occ=0.000000D+00 E= 3.497019D-01 MO Center= 2.2D-02, 1.1D+00, -6.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 21.142264 6 N s 188 -13.968666 7 N s 14 9.928491 1 C s 101 -9.803527 4 C s 160 -8.995766 6 N px 73 -7.753966 3 N px 161 -5.922207 6 N py 72 -5.710468 3 N s 103 5.571020 4 C py 16 4.730343 1 C py Vector 63 Occ=0.000000D+00 E= 3.645418D-01 MO Center= 1.1D-02, 3.6D-01, 3.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 29.319875 6 N s 188 -22.896811 7 N s 101 -20.680576 4 C s 14 18.270387 1 C s 16 15.536879 1 C py 72 -11.666375 3 N s 190 -10.794651 7 N py 161 -9.172579 6 N py 103 8.090793 4 C py 130 7.000954 5 O s Vector 64 Occ=0.000000D+00 E= 3.762959D-01 MO Center= -3.4D-01, -1.2D+00, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.043585 7 N s 43 -13.231555 2 O s 101 10.022930 4 C s 159 -9.532870 6 N s 16 -6.742544 1 C py 97 5.704233 4 C s 160 5.328188 6 N px 14 -4.184879 1 C s 161 4.136984 6 N py 74 -3.961260 3 N py Vector 65 Occ=0.000000D+00 E= 3.880197D-01 MO Center= 3.4D-02, -2.7D-01, 8.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.235398 4 C s 16 -9.057197 1 C py 160 -8.122347 6 N px 14 -6.636312 1 C s 188 6.424757 7 N s 159 -5.919766 6 N s 190 5.711614 7 N py 226 5.610638 10 H s 72 -5.501528 3 N s 10 5.413419 1 C s Vector 66 Occ=0.000000D+00 E= 4.035158D-01 MO Center= -6.4D-01, 1.2D+00, -1.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.082036 5 O s 188 -10.089568 7 N s 74 -6.494189 3 N py 161 -5.024642 6 N py 159 4.707408 6 N s 132 -4.305702 5 O py 97 -4.224256 4 C s 101 -3.402100 4 C s 190 -3.283618 7 N py 45 -3.094978 2 O py Vector 67 Occ=0.000000D+00 E= 4.761673D-01 MO Center= -4.6D-01, -3.5D-03, -3.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.905401 6 N s 101 -7.752265 4 C s 216 -6.567838 9 H s 73 -5.490653 3 N px 16 4.952397 1 C py 188 -4.825324 7 N s 130 4.252810 5 O s 14 4.057243 1 C s 12 3.439222 1 C py 43 3.094545 2 O s Vector 68 Occ=0.000000D+00 E= 5.057207D-01 MO Center= -3.8D-02, 3.1D-01, -1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.089798 6 N s 188 -12.894598 7 N s 97 -11.440915 4 C s 101 -9.807686 4 C s 14 7.802618 1 C s 10 7.529877 1 C s 190 -5.374004 7 N py 130 4.332336 5 O s 74 3.897113 3 N py 226 -3.878650 10 H s Vector 69 Occ=0.000000D+00 E= 5.217836D-01 MO Center= -2.5D-01, -6.9D-01, 5.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.611587 6 N s 10 6.099780 1 C s 97 -4.736352 4 C s 188 -4.515640 7 N s 206 -3.382705 8 H s 16 -3.057777 1 C py 130 2.508500 5 O s 43 -2.488253 2 O s 101 2.449497 4 C s 190 -2.413892 7 N py Vector 70 Occ=0.000000D+00 E= 5.368317D-01 MO Center= -1.2D-01, -1.6D-02, -1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.308163 4 C s 159 -4.581528 6 N s 10 3.277893 1 C s 101 3.171580 4 C s 72 -3.023944 3 N s 188 2.065406 7 N s 190 1.628802 7 N py 93 -1.562778 4 C s 11 1.436907 1 C px 184 -1.319422 7 N s Vector 71 Occ=0.000000D+00 E= 5.603723D-01 MO Center= 1.4D-02, -6.8D-01, 3.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 19.220420 1 C s 97 11.939249 4 C s 14 5.969381 1 C s 101 5.446713 4 C s 188 -5.280623 7 N s 6 -4.997441 1 C s 72 -4.818045 3 N s 43 -4.473327 2 O s 73 -4.396680 3 N px 184 -4.171253 7 N s Vector 72 Occ=0.000000D+00 E= 5.793927D-01 MO Center= -3.4D-01, -1.4D+00, 1.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -12.811635 3 N s 10 11.902363 1 C s 14 9.556547 1 C s 68 -6.197924 3 N s 16 5.838786 1 C py 206 5.632120 8 H s 74 4.706899 3 N py 12 4.579125 1 C py 97 4.177094 4 C s 216 3.693349 9 H s Vector 73 Occ=0.000000D+00 E= 6.008003D-01 MO Center= -2.7D-01, 9.1D-02, -1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.477930 7 N s 14 -2.329956 1 C s 10 -2.216540 1 C s 159 -2.163535 6 N s 72 1.896282 3 N s 100 -1.773523 4 C pz 190 1.482569 7 N py 16 -1.441496 1 C py 68 1.435545 3 N s 101 1.435024 4 C s Vector 74 Occ=0.000000D+00 E= 6.078541D-01 MO Center= 5.5D-01, -3.4D-02, 1.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.119494 7 N s 72 8.813497 3 N s 68 6.840707 3 N s 14 -6.610292 1 C s 16 -5.519465 1 C py 99 5.343913 4 C py 159 -5.232121 6 N s 190 5.053575 7 N py 130 -4.998402 5 O s 101 4.656738 4 C s Vector 75 Occ=0.000000D+00 E= 6.293220D-01 MO Center= -1.7D-01, -6.9D-01, 6.8D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.704379 4 C s 10 -3.449031 1 C s 188 3.331443 7 N s 159 -2.839548 6 N s 99 -2.070558 4 C py 160 1.982411 6 N px 43 1.886875 2 O s 155 -1.565538 6 N s 93 -1.490764 4 C s 68 -1.472826 3 N s Vector 76 Occ=0.000000D+00 E= 6.318385D-01 MO Center= -2.1D-02, -3.1D-01, 2.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.324246 4 C s 159 -9.652277 6 N s 188 8.716225 7 N s 10 -7.855188 1 C s 99 -5.649253 4 C py 43 5.438025 2 O s 160 5.094983 6 N px 155 -4.829826 6 N s 93 -4.327826 4 C s 68 -4.222434 3 N s Vector 77 Occ=0.000000D+00 E= 6.598449D-01 MO Center= -2.3D-01, 9.4D-01, -1.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.168076 6 N s 216 7.521445 9 H s 72 -6.414050 3 N s 73 5.931160 3 N px 226 -5.856062 10 H s 102 -5.618204 4 C px 101 -4.742609 4 C s 161 4.559616 6 N py 97 -4.228310 4 C s 98 -4.207840 4 C px Vector 78 Occ=0.000000D+00 E= 6.629109D-01 MO Center= 7.9D-02, -2.5D-01, 4.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.846778 4 C s 11 -6.195600 1 C px 72 -5.595594 3 N s 184 4.976215 7 N s 188 3.106817 7 N s 43 -3.089073 2 O s 93 -2.829171 4 C s 39 -2.707183 2 O s 189 -2.538290 7 N px 98 2.479659 4 C px Vector 79 Occ=0.000000D+00 E= 6.933331D-01 MO Center= -1.8D-01, -5.6D-01, 8.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.407723 4 C pz 26 -0.921289 1 C dxz 97 0.924454 4 C s 159 0.907775 6 N s 72 -0.875077 3 N s 75 -0.796758 3 N pz 162 -0.792581 6 N pz 104 0.775740 4 C pz 213 -0.698781 8 H pz 14 0.616127 1 C s Vector 80 Occ=0.000000D+00 E= 7.228707D-01 MO Center= -5.8D-01, 4.6D-01, -9.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.728413 3 N s 155 -5.589125 6 N s 101 -4.692418 4 C s 73 4.608685 3 N px 12 -4.514037 1 C py 69 3.679191 3 N px 98 3.527376 4 C px 184 -3.472821 7 N s 159 -3.386859 6 N s 10 -3.298074 1 C s Vector 81 Occ=0.000000D+00 E= 7.269467D-01 MO Center= 2.0D-01, 5.6D-01, 4.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 0.916845 4 C dxz 162 0.825427 6 N pz 184 -0.728229 7 N s 159 0.697551 6 N s 97 -0.606183 4 C s 233 -0.582967 10 H pz 223 0.502581 9 H pz 190 -0.417655 7 N py 104 -0.413650 4 C pz 12 0.389912 1 C py Vector 82 Occ=0.000000D+00 E= 7.323025D-01 MO Center= -2.9D-02, -5.7D-01, 7.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.828544 1 C s 101 -9.267155 4 C s 99 -6.460307 4 C py 72 -5.361622 3 N s 184 4.948598 7 N s 130 4.055195 5 O s 16 3.565386 1 C py 12 -3.258039 1 C py 161 3.035308 6 N py 70 -2.871863 3 N py Vector 83 Occ=0.000000D+00 E= 7.348087D-01 MO Center= -2.5D-01, 1.3D+00, -1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.292508 4 C s 101 8.965865 4 C s 130 -7.025945 5 O s 14 -5.445127 1 C s 10 5.072605 1 C s 99 5.040219 4 C py 98 -4.992084 4 C px 16 -4.054109 1 C py 160 -3.774529 6 N px 132 3.526973 5 O py Vector 84 Occ=0.000000D+00 E= 7.739890D-01 MO Center= -5.5D-02, 6.0D-01, -2.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 0.946455 4 C dxz 75 0.769409 3 N pz 155 -0.739489 6 N s 162 -0.733195 6 N pz 71 -0.598656 3 N pz 158 0.496729 6 N pz 154 -0.447231 6 N pz 67 0.429286 3 N pz 98 0.371791 4 C px 97 0.360321 4 C s Vector 85 Occ=0.000000D+00 E= 7.754816D-01 MO Center= 5.9D-01, 4.6D-02, 9.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.363099 6 N s 155 -6.816954 6 N s 101 -5.107560 4 C s 68 -4.634991 3 N s 160 -3.834741 6 N px 11 -3.683581 1 C px 73 -3.442926 3 N px 188 3.407593 7 N s 72 -3.385300 3 N s 98 -2.671620 4 C px Vector 86 Occ=0.000000D+00 E= 8.228508D-01 MO Center= 6.1D-01, 2.0D-01, 1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.514748 4 C s 188 9.997310 7 N s 159 -8.633018 6 N s 10 7.883154 1 C s 43 -6.062641 2 O s 68 -6.043185 3 N s 161 5.362926 6 N py 226 -4.683081 10 H s 160 4.602381 6 N px 156 3.626684 6 N px Vector 87 Occ=0.000000D+00 E= 8.314980D-01 MO Center= 2.7D-01, -1.7D-01, 3.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.322732 7 N s 187 1.211432 7 N pz 162 1.182683 6 N pz 191 -1.107363 7 N pz 159 -1.044910 6 N s 184 -1.019932 7 N s 71 -0.974615 3 N pz 10 0.897236 1 C s 75 0.865028 3 N pz 104 -0.801460 4 C pz Vector 88 Occ=0.000000D+00 E= 8.376069D-01 MO Center= -2.8D-01, -1.6D-02, 8.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.622747 3 N s 72 -10.627375 3 N s 188 8.702686 7 N s 184 -7.177397 7 N s 73 -4.811224 3 N px 155 -4.381077 6 N s 160 -4.052927 6 N px 64 -3.592433 3 N s 226 3.526957 10 H s 130 3.452307 5 O s Vector 89 Occ=0.000000D+00 E= 8.465985D-01 MO Center= 6.8D-01, -4.4D-01, 1.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.904698 6 N s 188 -18.313639 7 N s 14 10.623905 1 C s 101 -9.368095 4 C s 10 9.233035 1 C s 160 -6.860050 6 N px 155 -6.391722 6 N s 73 -4.687114 3 N px 72 -3.940161 3 N s 161 -3.643673 6 N py Vector 90 Occ=0.000000D+00 E= 8.574896D-01 MO Center= 4.5D-01, -2.1D-01, 5.4D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -9.226377 7 N s 159 8.869839 6 N s 101 -5.735585 4 C s 14 4.855813 1 C s 68 4.225236 3 N s 97 -3.894258 4 C s 184 3.382803 7 N s 155 -2.523742 6 N s 10 -2.395889 1 C s 161 -2.234732 6 N py Vector 91 Occ=0.000000D+00 E= 8.628978D-01 MO Center= -2.7D-01, -4.3D-01, 1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.524465 7 N s 10 7.480135 1 C s 101 7.039288 4 C s 68 -6.861813 3 N s 184 -6.814938 7 N s 14 -5.907255 1 C s 73 -5.526890 3 N px 159 -5.105985 6 N s 12 4.413246 1 C py 16 -4.174940 1 C py Vector 92 Occ=0.000000D+00 E= 8.700651D-01 MO Center= -3.2D-01, -9.3D-01, 9.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.099817 1 C dxz 213 -0.736013 8 H pz 71 -0.660201 3 N pz 191 0.575637 7 N pz 162 -0.560902 6 N pz 17 -0.541860 1 C pz 223 0.528451 9 H pz 187 -0.481928 7 N pz 104 0.415136 4 C pz 158 0.381106 6 N pz Vector 93 Occ=0.000000D+00 E= 9.229549D-01 MO Center= 1.8D-01, -4.4D-01, 1.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 14.279258 6 N s 159 -10.518327 6 N s 101 9.035406 4 C s 16 -7.569220 1 C py 14 -7.403505 1 C s 43 -7.420556 2 O s 188 6.014460 7 N s 97 -5.905863 4 C s 184 -5.453990 7 N s 72 5.082591 3 N s Vector 94 Occ=0.000000D+00 E= 9.498929D-01 MO Center= -4.1D-01, -1.1D-01, -4.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.401553 7 N s 10 -9.260393 1 C s 11 -6.998658 1 C px 155 -6.433575 6 N s 68 6.085346 3 N s 12 -5.788483 1 C py 43 -5.688072 2 O s 188 -4.712809 7 N s 185 -4.363112 7 N px 97 -4.266700 4 C s Vector 95 Occ=0.000000D+00 E= 9.553850D-01 MO Center= 3.2D-01, -2.1D-01, 1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.623968 6 N s 188 -2.589613 7 N s 184 2.225289 7 N s 155 -1.492873 6 N s 158 -1.450228 6 N pz 71 1.415023 3 N pz 187 1.392722 7 N pz 161 -1.076639 6 N py 130 1.010155 5 O s 99 -0.936025 4 C py Vector 96 Occ=0.000000D+00 E= 9.706856D-01 MO Center= 6.5D-01, -1.3D-01, 1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.017229 6 N s 188 -17.946081 7 N s 155 -10.800417 6 N s 10 7.964258 1 C s 99 -7.750244 4 C py 14 7.357607 1 C s 101 -6.872798 4 C s 190 -6.711220 7 N py 130 6.518195 5 O s 68 -6.070383 3 N s Vector 97 Occ=0.000000D+00 E= 1.008076D+00 MO Center= -3.5D-01, -7.8D-01, 5.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.382622 7 N s 10 7.141376 1 C s 69 -5.609880 3 N px 97 5.252119 4 C s 68 -4.447206 3 N s 99 -4.101772 4 C py 39 -3.424501 2 O s 155 -3.207347 6 N s 159 -3.219243 6 N s 11 3.070450 1 C px Vector 98 Occ=0.000000D+00 E= 1.031209D+00 MO Center= -3.7D-02, 2.1D-01, 1.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.348174 1 C dyz 71 -1.186139 3 N pz 158 -1.113146 6 N pz 115 0.818266 4 C dyz 100 0.650003 4 C pz 156 0.579426 6 N px 187 0.571465 7 N pz 13 0.554359 1 C pz 223 0.474389 9 H pz 191 -0.457528 7 N pz Vector 99 Occ=0.000000D+00 E= 1.064029D+00 MO Center= 2.1D-02, 1.4D-01, 2.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.532089 2 O s 101 -5.294457 4 C s 126 -4.621743 5 O s 97 -4.567006 4 C s 99 4.520556 4 C py 39 -4.334071 2 O s 16 3.454129 1 C py 155 3.159787 6 N s 93 3.141987 4 C s 14 3.049790 1 C s Vector 100 Occ=0.000000D+00 E= 1.071667D+00 MO Center= -9.4D-02, 4.9D-01, -4.8D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.984133 5 O s 99 -5.786918 4 C py 43 5.421984 2 O s 188 -3.245954 7 N s 126 3.219716 5 O s 128 -3.017519 5 O py 160 2.734151 6 N px 68 -2.665843 3 N s 12 2.539903 1 C py 226 -2.422418 10 H s Vector 101 Occ=0.000000D+00 E= 1.092682D+00 MO Center= -4.6D-01, -5.1D-03, 8.6D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.319786 7 N s 188 3.545150 7 N s 159 -3.046345 6 N s 11 -2.668147 1 C px 101 2.313777 4 C s 156 2.241888 6 N px 97 2.094610 4 C s 68 -1.919863 3 N s 185 -1.842488 7 N px 43 -1.819666 2 O s Vector 102 Occ=0.000000D+00 E= 1.099069D+00 MO Center= -6.1D-01, -5.4D-01, -4.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.811416 7 N s 184 7.903616 7 N s 159 -7.254746 6 N s 101 7.190193 4 C s 43 -5.328600 2 O s 11 -5.275309 1 C px 14 -5.240794 1 C s 16 -4.818584 1 C py 68 -4.620834 3 N s 97 4.544320 4 C s Vector 103 Occ=0.000000D+00 E= 1.113140D+00 MO Center= -5.2D-01, -5.1D-01, 8.9D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.910843 7 N s 10 -6.904139 1 C s 101 -5.533677 4 C s 14 4.576671 1 C s 97 4.521326 4 C s 69 4.481123 3 N px 16 4.016691 1 C py 188 -3.307441 7 N s 103 2.841703 4 C py 185 -2.712289 7 N px Vector 104 Occ=0.000000D+00 E= 1.152081D+00 MO Center= -7.5D-01, -1.3D+00, 7.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.858010 2 O pz 71 1.372046 3 N pz 17 1.213552 1 C pz 46 -1.159648 2 O pz 115 0.963246 4 C dyz 100 -0.796438 4 C pz 26 0.786591 1 C dxz 38 -0.633155 2 O pz 184 0.635420 7 N s 133 0.580458 5 O pz Vector 105 Occ=0.000000D+00 E= 1.181921D+00 MO Center= -4.8D-01, 7.1D-01, -8.9D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.261624 2 O s 184 -6.495017 7 N s 11 4.679273 1 C px 126 4.221868 5 O s 130 -3.666250 5 O s 12 3.280873 1 C py 155 2.233767 6 N s 14 2.215035 1 C s 72 2.197064 3 N s 226 -2.060913 10 H s Vector 106 Occ=0.000000D+00 E= 1.201189D+00 MO Center= -3.6D-01, -1.3D-01, -5.5D-03, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.330756 4 C s 68 -12.958391 3 N s 155 -8.862911 6 N s 184 8.254180 7 N s 11 -6.567878 1 C px 99 -5.678991 4 C py 72 -5.551217 3 N s 69 -4.966947 3 N px 156 4.350830 6 N px 12 3.333673 1 C py Vector 107 Occ=0.000000D+00 E= 1.218478D+00 MO Center= -1.5D-01, 1.3D+00, 3.1D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.151118 1 C s 68 -1.975107 3 N s 157 -1.957735 6 N py 97 1.888324 4 C s 184 -1.837470 7 N s 129 1.475249 5 O pz 12 1.418238 1 C py 6 -1.372778 1 C s 74 1.282172 3 N py 29 -1.195719 1 C dzz Vector 108 Occ=0.000000D+00 E= 1.224031D+00 MO Center= -1.1D-01, 7.9D-01, -1.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.214534 1 C s 68 -3.206515 3 N s 157 -2.294570 6 N py 188 -2.221804 7 N s 97 2.135478 4 C s 6 -2.029525 1 C s 29 -1.992535 1 C dzz 12 1.965711 1 C py 74 1.919938 3 N py 14 1.885490 1 C s Vector 109 Occ=0.000000D+00 E= 1.249027D+00 MO Center= 1.3D-01, 1.2D+00, -3.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.863873 7 N s 157 -2.496179 6 N py 101 2.407885 4 C s 14 -2.360736 1 C s 184 -2.250719 7 N s 126 -2.184718 5 O s 68 2.013041 3 N s 97 1.986282 4 C s 99 1.758002 4 C py 39 1.629983 2 O s Vector 110 Occ=0.000000D+00 E= 1.257281D+00 MO Center= 6.9D-03, 8.5D-01, -6.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.463026 4 C s 101 2.763153 4 C s 10 2.362584 1 C s 72 -2.350690 3 N s 157 -2.317606 6 N py 126 -2.245390 5 O s 188 2.234963 7 N s 127 -1.727881 5 O px 39 1.685718 2 O s 14 -1.611440 1 C s Vector 111 Occ=0.000000D+00 E= 1.307378D+00 MO Center= -5.5D-01, -9.5D-02, -2.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.811395 2 O s 126 -9.591716 5 O s 159 -9.031378 6 N s 12 8.065058 1 C py 97 7.900926 4 C s 188 7.465154 7 N s 184 -6.995259 7 N s 11 6.010324 1 C px 10 -5.975953 1 C s 155 5.458662 6 N s Vector 112 Occ=0.000000D+00 E= 1.331806D+00 MO Center= -5.3D-02, -9.3D-02, 6.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.507909 1 C s 97 -12.566865 4 C s 12 8.942309 1 C py 159 8.602796 6 N s 188 -7.703161 7 N s 39 6.687599 2 O s 68 -6.358104 3 N s 70 5.000722 3 N py 72 -4.610494 3 N s 157 4.456312 6 N py Vector 113 Occ=0.000000D+00 E= 1.367262D+00 MO Center= 9.3D-02, 3.9D-02, 1.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.120524 7 N s 157 3.716683 6 N py 12 -3.128853 1 C py 98 -2.934858 4 C px 70 -2.849712 3 N py 97 2.366221 4 C s 99 -2.360080 4 C py 43 -2.271634 2 O s 126 2.115332 5 O s 10 2.058653 1 C s Vector 114 Occ=0.000000D+00 E= 1.373571D+00 MO Center= 2.5D-01, 2.8D-02, 8.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.175830 7 N s 157 6.017361 6 N py 98 -4.502085 4 C px 10 4.415320 1 C s 12 -4.139683 1 C py 126 3.526144 5 O s 159 3.528076 6 N s 99 -3.379208 4 C py 70 -3.181818 3 N py 43 -2.957416 2 O s Vector 115 Occ=0.000000D+00 E= 1.416774D+00 MO Center= -2.3D-01, -1.5D+00, 1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.082663 1 C s 39 6.851420 2 O s 97 5.929966 4 C s 6 -4.743030 1 C s 11 4.177862 1 C px 184 -4.198749 7 N s 101 3.823339 4 C s 27 -3.773355 1 C dyy 24 -3.319644 1 C dxx 29 -2.995097 1 C dzz Vector 116 Occ=0.000000D+00 E= 1.436464D+00 MO Center= -2.7D-01, -1.2D-01, -3.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.194738 4 C s 184 -2.506641 7 N s 155 2.303005 6 N s 99 2.041853 4 C py 10 1.719704 1 C s 39 1.725353 2 O s 86 1.725407 3 N dyz 68 1.661924 3 N s 101 1.622594 4 C s 126 -1.491677 5 O s Vector 117 Occ=0.000000D+00 E= 1.438159D+00 MO Center= 2.2D-01, 6.1D-01, -1.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 11.942902 4 C py 10 10.849808 1 C s 126 -10.073168 5 O s 97 7.174287 4 C s 155 6.301058 6 N s 68 6.266859 3 N s 130 -6.264349 5 O s 69 4.688071 3 N px 184 -3.779890 7 N s 43 -3.740438 2 O s Vector 118 Occ=0.000000D+00 E= 1.447811D+00 MO Center= -8.4D-01, 3.6D-01, -8.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 -6.383643 9 H s 10 6.287881 1 C s 73 -4.593647 3 N px 226 4.255092 10 H s 72 3.808227 3 N s 68 3.159003 3 N s 160 -3.156567 6 N px 98 3.022229 4 C px 159 -2.801135 6 N s 221 -2.640649 9 H px Vector 119 Occ=0.000000D+00 E= 1.509043D+00 MO Center= -2.5D-01, 3.5D-01, -2.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.128636 5 O s 184 8.425403 7 N s 155 -7.811992 6 N s 99 -7.669613 4 C py 159 -6.134019 6 N s 157 3.308359 6 N py 12 -3.247622 1 C py 98 3.105929 4 C px 11 -2.800784 1 C px 128 -2.696726 5 O py Vector 120 Occ=0.000000D+00 E= 1.528036D+00 MO Center= 3.5D-02, -1.4D-01, 6.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.203299 4 C s 156 -4.654305 6 N px 101 4.110798 4 C s 10 3.973209 1 C s 93 -3.876596 4 C s 98 -3.713971 4 C px 72 -3.524996 3 N s 111 -3.128271 4 C dxx 114 -3.140208 4 C dyy 130 -3.054419 5 O s Vector 121 Occ=0.000000D+00 E= 1.561623D+00 MO Center= -1.3D-01, 5.4D-01, 2.1D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.312197 6 N s 126 6.838259 5 O s 101 6.175191 4 C s 70 6.100812 3 N py 97 5.238925 4 C s 188 5.222497 7 N s 93 -4.942867 4 C s 11 -4.786506 1 C px 39 -4.343963 2 O s 111 -4.084870 4 C dxx Vector 122 Occ=0.000000D+00 E= 1.570533D+00 MO Center= -3.8D-01, 3.2D-01, -5.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.626368 6 N s 126 3.401676 5 O s 70 2.803781 3 N py 188 2.783336 7 N s 97 2.619998 4 C s 101 2.394026 4 C s 99 -2.292559 4 C py 14 -2.230240 1 C s 98 2.092593 4 C px 10 -2.058064 1 C s Vector 123 Occ=0.000000D+00 E= 1.580243D+00 MO Center= -9.9D-02, -3.5D-01, 8.4D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.976911 4 C s 68 -11.322109 3 N s 10 9.880978 1 C s 99 -9.572675 4 C py 72 -9.057717 3 N s 69 -7.305919 3 N px 155 -6.822030 6 N s 156 5.909031 6 N px 126 4.847719 5 O s 14 4.791117 1 C s Vector 124 Occ=0.000000D+00 E= 1.587043D+00 MO Center= 8.7D-02, -2.4D-01, 7.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.253539 4 C s 10 6.063345 1 C s 68 -5.615411 3 N s 72 -4.536671 3 N s 99 -3.791523 4 C py 69 -3.443889 3 N px 14 2.624141 1 C s 73 -1.977592 3 N px 24 -1.886400 1 C dxx 156 1.884161 6 N px Vector 125 Occ=0.000000D+00 E= 1.598879D+00 MO Center= 2.5D-01, 3.9D-01, -9.2D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.149198 4 C s 99 -8.726234 4 C py 126 7.909785 5 O s 155 -7.403530 6 N s 156 7.420318 6 N px 188 6.832314 7 N s 159 -6.761870 6 N s 10 -5.766813 1 C s 225 -5.385697 10 H s 160 5.216628 6 N px Vector 126 Occ=0.000000D+00 E= 1.647194D+00 MO Center= 7.9D-02, -1.8D-02, 5.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.912633 3 N s 155 -6.431467 6 N s 184 -5.663515 7 N s 69 4.882649 3 N px 156 4.160513 6 N px 11 4.040222 1 C px 126 -3.369305 5 O s 101 -3.334476 4 C s 215 2.923981 9 H s 10 -2.874046 1 C s Vector 127 Occ=0.000000D+00 E= 1.716613D+00 MO Center= 6.4D-01, 1.1D-01, 1.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 1.584429 7 N dyz 173 1.490291 6 N dyz 171 1.378869 6 N dxz 187 1.273179 7 N pz 158 -1.027342 6 N pz 155 1.018268 6 N s 200 -0.855197 7 N dxz 99 0.790496 4 C py 97 -0.651506 4 C s 13 -0.647551 1 C pz Vector 128 Occ=0.000000D+00 E= 1.747728D+00 MO Center= -1.4D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.441422 3 N s 12 -6.534725 1 C py 69 5.722232 3 N px 10 -4.355986 1 C s 39 -4.230568 2 O s 184 4.004155 7 N s 72 3.707257 3 N s 156 -3.481452 6 N px 155 3.217047 6 N s 97 -3.111438 4 C s Vector 129 Occ=0.000000D+00 E= 1.828025D+00 MO Center= 1.5D-01, 2.8D-01, 3.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.427266 3 N s 97 -8.024641 4 C s 10 -5.106440 1 C s 159 4.586860 6 N s 70 -3.306905 3 N py 98 -3.046356 4 C px 155 3.018908 6 N s 184 2.887734 7 N s 188 -2.677122 7 N s 69 2.595162 3 N px Vector 130 Occ=0.000000D+00 E= 1.849508D+00 MO Center= -5.0D-01, -2.4D-01, -1.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.247017 4 C s 55 1.211221 2 O dxz 113 -1.207373 4 C dxz 142 1.072641 5 O dxz 68 -0.867486 3 N s 155 -0.853988 6 N s 57 -0.753622 2 O dyz 26 -0.726752 1 C dxz 71 -0.697602 3 N pz 173 0.606714 6 N dyz Vector 131 Occ=0.000000D+00 E= 1.885447D+00 MO Center= -2.8D-02, 5.0D-02, 2.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.871502 7 N s 10 -9.818014 1 C s 68 6.917037 3 N s 14 -5.935546 1 C s 69 5.315096 3 N px 101 4.883157 4 C s 11 -4.800070 1 C px 12 -4.081799 1 C py 97 -4.034596 4 C s 72 3.995617 3 N s Vector 132 Occ=0.000000D+00 E= 1.942036D+00 MO Center= 4.1D-01, -5.6D-01, 1.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.468560 7 N s 155 -9.357161 6 N s 186 6.370562 7 N py 157 5.551986 6 N py 10 -5.391448 1 C s 99 -4.399921 4 C py 97 4.020235 4 C s 180 -3.785941 7 N s 188 -3.732876 7 N s 12 -3.671540 1 C py Vector 133 Occ=0.000000D+00 E= 1.960566D+00 MO Center= -1.0D-01, 1.4D-01, 1.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.221032 3 N s 155 5.467366 6 N s 87 -2.801597 3 N dzz 12 -2.639169 1 C py 72 -2.594288 3 N s 97 -2.493203 4 C s 215 -2.246492 9 H s 64 -2.190639 3 N s 24 -2.022075 1 C dxx 184 2.028999 7 N s Vector 134 Occ=0.000000D+00 E= 2.012494D+00 MO Center= 2.3D-01, -6.5D-02, 7.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -10.957286 7 N s 155 10.047776 6 N s 11 5.596409 1 C px 185 4.749472 7 N px 68 3.973551 3 N s 98 -3.081834 4 C px 156 -3.026487 6 N px 97 -2.399951 4 C s 188 -2.403779 7 N s 10 2.255494 1 C s Vector 135 Occ=0.000000D+00 E= 2.021617D+00 MO Center= -1.6D-01, -9.8D-02, 4.0D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.719843 7 N s 155 -1.931648 6 N s 113 1.724095 4 C dxz 26 -1.510313 1 C dxz 86 1.451537 3 N dyz 173 -1.128614 6 N dyz 28 1.111259 1 C dyz 55 1.090513 2 O dxz 202 -1.085237 7 N dyz 142 -0.931543 5 O dxz Vector 136 Occ=0.000000D+00 E= 2.043241D+00 MO Center= 3.0D-01, 9.4D-02, 7.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.498971 6 N s 159 -13.386259 6 N s 188 7.835287 7 N s 68 -6.720639 3 N s 101 5.404188 4 C s 72 5.161904 3 N s 14 -4.182984 1 C s 160 4.083646 6 N px 225 -4.022477 10 H s 73 3.813348 3 N px Vector 137 Occ=0.000000D+00 E= 2.048578D+00 MO Center= -4.6D-01, -9.4D-01, 4.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.221136 6 N s 159 -5.055264 6 N s 188 3.128150 7 N s 68 -2.747963 3 N s 28 2.136193 1 C dyz 160 1.921717 6 N px 101 1.873219 4 C s 57 1.657973 2 O dyz 72 1.617433 3 N s 161 1.573364 6 N py Vector 138 Occ=0.000000D+00 E= 2.115659D+00 MO Center= 1.4D-01, -4.2D-01, 9.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.947357 3 N s 10 -4.790765 1 C s 99 3.774528 4 C py 157 -3.302818 6 N py 186 -3.024117 7 N py 155 2.940453 6 N s 159 -2.940729 6 N s 201 -2.696559 7 N dyy 184 2.576606 7 N s 185 -2.554064 7 N px Vector 139 Occ=0.000000D+00 E= 2.142377D+00 MO Center= 9.5D-03, 1.1D-01, 2.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.859524 9 H s 72 5.992287 3 N s 39 -5.293866 2 O s 159 5.125827 6 N s 188 -4.889623 7 N s 225 4.817865 10 H s 114 4.712707 4 C dyy 184 4.099016 7 N s 126 -3.997681 5 O s 82 -3.813193 3 N dxx Vector 140 Occ=0.000000D+00 E= 2.175192D+00 MO Center= -2.4D-01, -5.2D-01, 6.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.831038 2 O s 184 5.148148 7 N s 205 -4.596666 8 H s 114 4.263269 4 C dyy 68 3.489800 3 N s 225 3.324420 10 H s 40 3.294160 2 O px 27 -3.096052 1 C dyy 25 -2.894777 1 C dxy 155 -2.669489 6 N s Vector 141 Occ=0.000000D+00 E= 2.209225D+00 MO Center= 2.1D-01, -7.7D-01, 1.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.017259 7 N s 188 -8.224025 7 N s 155 -6.455083 6 N s 159 4.272554 6 N s 25 3.945428 1 C dxy 68 -3.918784 3 N s 180 -3.712959 7 N s 14 3.539185 1 C s 203 -3.057682 7 N dzz 198 -2.952505 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.226727D+00 MO Center= -1.5D-01, 1.5D+00, -1.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 2.775850 4 C dyz 144 2.058936 5 O dyz 129 -1.338924 5 O pz 184 -0.954777 7 N s 171 -0.940821 6 N dxz 26 0.724220 1 C dxz 158 0.689302 6 N pz 28 0.659808 1 C dyz 114 0.652207 4 C dyy 173 -0.638168 6 N dyz Vector 143 Occ=0.000000D+00 E= 2.245326D+00 MO Center= 3.6D-01, -1.6D-01, 9.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.731815 7 N s 184 -5.177611 7 N s 14 -3.130758 1 C s 215 3.125697 9 H s 130 -2.717781 5 O s 12 -2.589077 1 C py 43 -2.559709 2 O s 225 2.508804 10 H s 159 -2.371043 6 N s 99 2.352167 4 C py Vector 144 Occ=0.000000D+00 E= 2.389938D+00 MO Center= 1.5D-01, 4.8D-01, 1.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.571595 6 N s 155 -5.494106 6 N s 188 -5.395581 7 N s 39 -4.920784 2 O s 225 -4.318480 10 H s 169 3.910197 6 N dxx 72 -3.860939 3 N s 112 3.877071 4 C dxy 10 3.583799 1 C s 151 3.524760 6 N s Vector 145 Occ=0.000000D+00 E= 2.401451D+00 MO Center= -4.7D-01, -1.0D+00, 7.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 5.273577 8 H s 215 -4.675409 9 H s 155 -3.578026 6 N s 68 -3.336491 3 N s 69 -3.319150 3 N px 82 3.295617 3 N dxx 39 -3.127843 2 O s 159 3.039157 6 N s 41 2.616843 2 O py 70 2.627221 3 N py Vector 146 Occ=0.000000D+00 E= 2.548916D+00 MO Center= -2.4D-01, -9.6D-01, 1.0D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.658399 2 O s 225 -4.115320 10 H s 12 3.934417 1 C py 41 3.323954 2 O py 156 2.857546 6 N px 157 2.676514 6 N py 11 2.501989 1 C px 6 -2.452554 1 C s 27 -2.385366 1 C dyy 40 2.390238 2 O px Vector 147 Occ=0.000000D+00 E= 2.597335D+00 MO Center= -4.2D-01, -1.2D+00, 9.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.123650 2 O s 25 -4.162519 1 C dxy 12 3.086751 1 C py 14 2.192636 1 C s 184 2.182903 7 N s 205 -2.185550 8 H s 41 2.053989 2 O py 24 -1.979181 1 C dxx 68 -1.782400 3 N s 6 -1.698268 1 C s Vector 148 Occ=0.000000D+00 E= 2.669002D+00 MO Center= 4.5D-02, 1.2D+00, -7.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.080173 4 C dxy 159 -3.759763 6 N s 188 2.996684 7 N s 25 2.935830 1 C dxy 126 2.655963 5 O s 14 -2.313393 1 C s 101 2.268592 4 C s 155 2.225468 6 N s 39 -2.142157 2 O s 172 -1.882994 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.715010D+00 MO Center= -2.5D-01, 1.9D+00, -1.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.044916 5 O s 99 -7.403256 4 C py 128 -6.224994 5 O py 39 -6.081862 2 O s 184 5.060258 7 N s 93 -4.640846 4 C s 12 -4.575149 1 C py 155 -4.449387 6 N s 114 -4.129369 4 C dyy 97 -3.434251 4 C s Vector 150 Occ=0.000000D+00 E= 2.808227D+00 MO Center= -6.4D-01, -1.8D+00, 1.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.603564 4 C s 68 -4.482209 3 N s 14 -4.400858 1 C s 16 -4.227976 1 C py 39 3.492164 2 O s 43 -3.445809 2 O s 10 2.932812 1 C s 188 2.926546 7 N s 72 2.423201 3 N s 159 -2.410710 6 N s Vector 151 Occ=0.000000D+00 E= 2.883946D+00 MO Center= -2.4D-01, -5.1D-01, 5.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.656544 1 C pz 5 -1.172855 1 C pz 96 0.813747 4 C pz 68 0.582983 3 N s 92 -0.582426 4 C pz 13 -0.565830 1 C pz 97 -0.540191 4 C s 84 -0.524270 3 N dxz 160 -0.500185 6 N px 75 0.497594 3 N pz Vector 152 Occ=0.000000D+00 E= 2.909111D+00 MO Center= -1.9D-01, 7.1D-01, -6.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.678952 4 C pz 92 -1.142268 4 C pz 9 -0.850924 1 C pz 100 -0.755313 4 C pz 144 0.609069 5 O dyz 5 0.578532 1 C pz 115 0.485889 4 C dyz 129 -0.413159 5 O pz 13 0.410207 1 C pz 57 0.398502 2 O dyz Vector 153 Occ=0.000000D+00 E= 3.089781D+00 MO Center= 2.3D-02, 5.2D-01, -7.3D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.333881 7 N s 69 5.112969 3 N px 215 5.011160 9 H s 225 -4.785861 10 H s 156 4.115717 6 N px 159 -4.066191 6 N s 188 2.662886 7 N s 11 -2.560795 1 C px 72 2.401683 3 N s 14 -2.226070 1 C s Vector 154 Occ=0.000000D+00 E= 3.197584D+00 MO Center= -5.7D-01, 6.0D-01, -1.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.445972 5 O s 39 5.304484 2 O s 43 -3.231473 2 O s 99 -2.214382 4 C py 143 -2.194811 5 O dyy 140 -2.060644 5 O dxx 145 -2.047350 5 O dzz 130 -1.855321 5 O s 184 -1.839585 7 N s 155 -1.741092 6 N s Vector 155 Occ=0.000000D+00 E= 3.232249D+00 MO Center= -6.3D-01, -1.8D-01, -3.8D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.459278 5 O s 39 -7.184583 2 O s 12 -3.221925 1 C py 184 2.923080 7 N s 99 -2.672973 4 C py 159 2.303233 6 N s 155 -2.094446 6 N s 188 -2.103571 7 N s 53 2.017933 2 O dxx 56 1.879759 2 O dyy Vector 156 Occ=0.000000D+00 E= 3.249091D+00 MO Center= -1.8D-01, -3.3D-01, 4.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.767509 5 O s 20 1.555975 1 C dxz 39 -1.500609 2 O s 26 -0.994615 1 C dxz 99 -0.979864 4 C py 155 -0.800039 6 N s 184 0.794069 7 N s 107 -0.694236 4 C dxz 109 -0.645410 4 C dyz 68 -0.544801 3 N s Vector 157 Occ=0.000000D+00 E= 3.272772D+00 MO Center= -2.5D-01, 5.7D-02, 5.1D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.696821 2 O s 184 -2.465997 7 N s 126 -2.330689 5 O s 99 2.078932 4 C py 155 1.975479 6 N s 72 1.786546 3 N s 69 1.718590 3 N px 114 -1.465813 4 C dyy 22 -1.338858 1 C dyz 68 1.329779 3 N s Vector 158 Occ=0.000000D+00 E= 3.294255D+00 MO Center= -1.3D-01, 5.8D-01, -4.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.121423 7 N s 99 -4.591960 4 C py 126 4.244093 5 O s 72 -4.124139 3 N s 155 -4.021553 6 N s 39 -3.806649 2 O s 69 -3.637460 3 N px 68 -3.583975 3 N s 156 3.099117 6 N px 114 3.029616 4 C dyy Vector 159 Occ=0.000000D+00 E= 3.325475D+00 MO Center= -2.0D-01, 4.7D-01, -4.7D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.251628 7 N s 99 -1.672100 4 C py 155 -1.575583 6 N s 126 1.491167 5 O s 107 1.353690 4 C dxz 72 -1.209059 3 N s 68 -1.189312 3 N s 113 -1.181406 4 C dxz 157 1.170465 6 N py 39 -1.137839 2 O s Vector 160 Occ=0.000000D+00 E= 3.401072D+00 MO Center= -2.9D-01, 4.3D-01, -4.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.360810 4 C s 68 -3.939730 3 N s 155 -3.402724 6 N s 99 -3.322187 4 C py 184 3.147213 7 N s 10 -2.400688 1 C s 11 -2.072625 1 C px 130 1.575361 5 O s 159 -1.504627 6 N s 95 1.488973 4 C py Vector 161 Occ=0.000000D+00 E= 3.440811D+00 MO Center= -1.6D-01, 5.0D-01, -3.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.525909 4 C dyz 115 -1.270151 4 C dyz 28 -1.024997 1 C dyz 22 1.002618 1 C dyz 26 -0.786499 1 C dxz 10 -0.741777 1 C s 184 0.617660 7 N s 20 0.604440 1 C dxz 97 -0.557785 4 C s 126 0.442211 5 O s Vector 162 Occ=0.000000D+00 E= 3.449256D+00 MO Center= -1.2D-01, -9.2D-02, 2.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.415822 7 N s 10 4.086435 1 C s 126 -3.599326 5 O s 155 3.026820 6 N s 159 -2.044635 6 N s 11 1.924821 1 C px 39 1.898206 2 O s 99 1.734107 4 C py 12 1.675062 1 C py 101 1.648157 4 C s Vector 163 Occ=0.000000D+00 E= 3.465556D+00 MO Center= -2.7D-01, 2.0D-01, -2.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -3.578606 6 N s 97 3.308677 4 C s 156 2.536911 6 N px 10 2.197549 1 C s 225 -1.736205 10 H s 112 -1.707712 4 C dxy 98 1.672033 4 C px 39 1.602057 2 O s 25 -1.472492 1 C dxy 72 -1.438654 3 N s Vector 164 Occ=0.000000D+00 E= 3.531623D+00 MO Center= -2.2D-01, 4.9D-01, -4.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.791660 3 N s 97 -2.690304 4 C s 112 -2.453965 4 C dxy 69 2.350660 3 N px 94 2.186442 4 C px 98 2.058161 4 C px 99 2.002390 4 C py 70 1.728903 3 N py 27 -1.562552 1 C dyy 39 1.371635 2 O s Vector 165 Occ=0.000000D+00 E= 3.572681D+00 MO Center= 3.4D-03, 1.4D-01, 2.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.093451 3 N s 155 3.823626 6 N s 69 3.413826 3 N px 10 -3.121101 1 C s 68 2.942286 3 N s 215 2.882009 9 H s 126 -2.681160 5 O s 99 2.409626 4 C py 112 -2.234839 4 C dxy 184 -1.960674 7 N s Vector 166 Occ=0.000000D+00 E= 3.620550D+00 MO Center= -1.7D-01, -3.2D-01, 4.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.238738 1 C s 97 -3.398715 4 C s 70 2.945466 3 N py 99 2.245609 4 C py 215 2.104983 9 H s 69 1.743682 3 N px 184 1.730715 7 N s 7 -1.569359 1 C px 72 1.470067 3 N s 29 -1.392396 1 C dzz Vector 167 Occ=0.000000D+00 E= 3.662465D+00 MO Center= 2.1D-01, 8.7D-02, 6.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.230393 2 O s 184 -3.733682 7 N s 159 3.176920 6 N s 188 -2.806192 7 N s 10 2.687734 1 C s 25 -2.679346 1 C dxy 126 -2.638601 5 O s 155 2.618430 6 N s 12 2.516022 1 C py 185 1.785608 7 N px Vector 168 Occ=0.000000D+00 E= 3.678488D+00 MO Center= -5.0D-02, -6.9D-02, 1.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.005393 7 N s 10 4.858263 1 C s 159 4.149787 6 N s 39 3.849566 2 O s 188 -3.714028 7 N s 126 -3.545759 5 O s 155 3.101764 6 N s 12 2.972319 1 C py 25 -2.523767 1 C dxy 185 2.167894 7 N px Vector 169 Occ=0.000000D+00 E= 3.704726D+00 MO Center= -2.1D-01, -3.3D-02, -3.3D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.410534 2 O s 10 -2.958870 1 C s 8 2.065398 1 C py 25 -1.928239 1 C dxy 97 -1.891122 4 C s 126 1.781391 5 O s 68 -1.618709 3 N s 215 1.625277 9 H s 95 -1.484909 4 C py 73 1.403126 3 N px Vector 170 Occ=0.000000D+00 E= 3.756252D+00 MO Center= -2.7D-01, -2.6D+00, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.210537 8 H pz 213 -0.710240 8 H pz 26 0.618565 1 C dxz 17 -0.317776 1 C pz 46 0.312871 2 O pz 191 0.310559 7 N pz 57 0.303524 2 O dyz 28 -0.288769 1 C dyz 20 -0.268321 1 C dxz 55 -0.261252 2 O dxz Vector 171 Occ=0.000000D+00 E= 3.784930D+00 MO Center= -4.8D-01, 3.7D-01, -6.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.846369 3 N s 115 -0.828920 4 C dyz 220 -0.814437 9 H pz 10 0.806838 1 C s 69 -0.659701 3 N px 67 -0.652325 3 N pz 184 -0.624357 7 N s 12 0.614388 1 C py 154 -0.598022 6 N pz 39 0.585406 2 O s Vector 172 Occ=0.000000D+00 E= 3.835476D+00 MO Center= -1.0D-01, -2.3D-02, 1.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.205705 3 N s 97 -5.546421 4 C s 99 5.330375 4 C py 155 4.797377 6 N s 69 4.642900 3 N px 126 -4.554869 5 O s 10 -4.184040 1 C s 72 3.773045 3 N s 156 -2.903076 6 N px 12 -2.538231 1 C py Vector 173 Occ=0.000000D+00 E= 3.931009D+00 MO Center= 3.2D-01, 3.7D-01, 2.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.638204 7 N s 97 3.024429 4 C s 39 -2.712319 2 O s 10 -2.103694 1 C s 12 -2.109269 1 C py 188 2.022913 7 N s 111 -1.894060 4 C dxx 226 -1.752877 10 H s 93 -1.713229 4 C s 112 -1.675033 4 C dxy Vector 174 Occ=0.000000D+00 E= 3.955230D+00 MO Center= 1.0D+00, -4.2D-02, 1.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.457431 4 C s 183 -1.082593 7 N pz 184 1.043887 7 N s 99 -1.013563 4 C py 155 -0.901000 6 N s 179 0.860897 7 N pz 156 0.849988 6 N px 126 0.809383 5 O s 157 0.763527 6 N py 225 -0.694595 10 H s Vector 175 Occ=0.000000D+00 E= 4.036197D+00 MO Center= -3.6D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.714032 3 N s 184 -3.147345 7 N s 155 2.984162 6 N s 99 2.319744 4 C py 11 2.055982 1 C px 12 -2.063579 1 C py 70 -1.956368 3 N py 69 1.839709 3 N px 188 -1.830111 7 N s 97 -1.648141 4 C s Vector 176 Occ=0.000000D+00 E= 4.052006D+00 MO Center= -9.3D-01, 9.1D-02, -8.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.341354 3 N pz 67 1.244301 3 N pz 63 -0.974534 3 N pz 220 -0.676354 9 H pz 183 0.583400 7 N pz 223 0.509447 9 H pz 13 0.469026 1 C pz 187 -0.460073 7 N pz 179 -0.446393 7 N pz 115 -0.389503 4 C dyz Vector 177 Occ=0.000000D+00 E= 4.065306D+00 MO Center= 7.8D-02, -1.2D-01, 4.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.785778 1 C dxy 39 -2.004147 2 O s 226 -1.766160 10 H s 216 1.665261 9 H s 73 1.394141 3 N px 156 1.308745 6 N px 160 1.284795 6 N px 10 1.203558 1 C s 14 1.105136 1 C s 184 0.993921 7 N s Vector 178 Occ=0.000000D+00 E= 4.101436D+00 MO Center= 8.1D-01, 1.6D-01, 1.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.180949 3 N s 158 -1.183830 6 N pz 154 1.124836 6 N pz 155 1.017291 6 N s 183 -0.871675 7 N pz 150 -0.864135 6 N pz 97 -0.826960 4 C s 156 -0.811281 6 N px 99 0.789909 4 C py 12 -0.771240 1 C py Vector 179 Occ=0.000000D+00 E= 4.124090D+00 MO Center= 3.3D-01, 1.5D-01, 4.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.302434 7 N s 157 2.935184 6 N py 39 -2.500289 2 O s 98 -2.238596 4 C px 12 -2.111090 1 C py 70 -1.769272 3 N py 25 1.659237 1 C dxy 186 1.560412 7 N py 82 -1.242895 3 N dxx 188 1.207271 7 N s Vector 180 Occ=0.000000D+00 E= 4.174128D+00 MO Center= -4.7D-01, -1.0D+00, 6.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 3.780831 4 C py 68 3.754468 3 N s 184 -3.598621 7 N s 159 3.311143 6 N s 155 3.273520 6 N s 126 -3.095472 5 O s 97 -2.866660 4 C s 188 -2.641907 7 N s 72 1.968161 3 N s 11 1.919290 1 C px Vector 181 Occ=0.000000D+00 E= 4.218425D+00 MO Center= 4.6D-01, 1.7D-01, 7.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.932760 6 N s 68 3.355505 3 N s 184 2.274084 7 N s 93 -2.080526 4 C s 69 2.028107 3 N px 156 -2.007482 6 N px 114 -1.964399 4 C dyy 111 -1.950426 4 C dxx 101 1.858234 4 C s 159 -1.796679 6 N s Vector 182 Occ=0.000000D+00 E= 4.319604D+00 MO Center= -8.0D-02, -4.6D-01, 6.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.013772 3 N s 97 -3.431271 4 C s 69 2.805116 3 N px 70 -2.659890 3 N py 11 2.534591 1 C px 39 2.355407 2 O s 155 2.290638 6 N s 10 -2.200423 1 C s 72 2.023117 3 N s 98 -1.952595 4 C px Vector 183 Occ=0.000000D+00 E= 4.329783D+00 MO Center= -3.5D-01, 2.4D-01, -3.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.911669 4 C s 68 -4.249502 3 N s 69 -3.216105 3 N px 114 3.213229 4 C dyy 156 3.201880 6 N px 99 -2.829429 4 C py 155 -2.822269 6 N s 184 -2.156077 7 N s 11 1.822983 1 C px 39 1.579515 2 O s Vector 184 Occ=0.000000D+00 E= 4.867332D+00 MO Center= 5.2D-02, 8.2D-03, 4.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.344386 3 N dyz 167 0.939013 6 N dyz 86 -0.905618 3 N dyz 196 0.818733 7 N dyz 173 -0.787238 6 N dyz 202 -0.711831 7 N dyz 194 0.670628 7 N dxz 200 -0.440323 7 N dxz 13 -0.230587 1 C pz 184 0.229184 7 N s Vector 185 Occ=0.000000D+00 E= 4.900622D+00 MO Center= 1.0D+00, 9.6D-02, 1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.189554 6 N dxz 194 1.048940 7 N dxz 167 -0.961038 6 N dyz 171 -0.868704 6 N dxz 200 -0.714968 7 N dxz 173 0.638595 6 N dyz 196 0.556937 7 N dyz 26 -0.463656 1 C dxz 184 -0.400601 7 N s 187 0.359259 7 N pz Vector 186 Occ=0.000000D+00 E= 4.913944D+00 MO Center= 6.3D-01, -5.8D-01, 1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.771949 7 N s 6 -3.242775 1 C s 24 -2.632029 1 C dxx 27 -2.126391 1 C dyy 185 -2.047434 7 N px 181 -1.953715 7 N px 68 -1.768588 3 N s 7 -1.740150 1 C px 198 1.713930 7 N dxx 11 -1.530531 1 C px Vector 187 Occ=0.000000D+00 E= 4.950031D+00 MO Center= 6.8D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.618513 7 N dyz 202 -1.223425 7 N dyz 194 -0.794036 7 N dxz 80 -0.617961 3 N dyz 200 0.580353 7 N dxz 28 0.553358 1 C dyz 86 0.549030 3 N dyz 187 -0.461602 7 N pz 158 0.450338 6 N pz 78 -0.376522 3 N dxz Vector 188 Occ=0.000000D+00 E= 4.981568D+00 MO Center= -7.8D-03, 5.3D-02, 2.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.507703 1 C s 97 -3.303768 4 C s 155 2.662957 6 N s 184 -2.592095 7 N s 93 1.681328 4 C s 66 -1.435779 3 N py 95 -1.354754 4 C py 39 -1.289962 2 O s 83 -1.250300 3 N dxy 186 -1.232329 7 N py Vector 189 Occ=0.000000D+00 E= 4.993404D+00 MO Center= 3.7D-01, 3.5D-01, 5.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 1.349779 6 N dyz 173 -1.096994 6 N dyz 80 -1.048259 3 N dyz 86 0.906659 3 N dyz 10 0.757764 1 C s 165 0.687318 6 N dxz 26 -0.638666 1 C dxz 171 -0.582583 6 N dxz 115 0.573815 4 C dyz 194 0.499696 7 N dxz Vector 190 Occ=0.000000D+00 E= 5.022906D+00 MO Center= -8.4D-01, -2.6D-02, -6.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.638451 3 N dxz 84 -1.482002 3 N dxz 28 0.648692 1 C dyz 115 -0.564424 4 C dyz 80 -0.535002 3 N dyz 38 -0.509862 2 O pz 86 0.489649 3 N dyz 42 0.471506 2 O pz 34 0.422869 2 O pz 129 0.369330 5 O pz Vector 191 Occ=0.000000D+00 E= 5.071866D+00 MO Center= 6.5D-01, 1.2D-02, 1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.358456 6 N dxz 171 -1.289558 6 N dxz 194 -1.092667 7 N dxz 200 1.085461 7 N dxz 26 0.742415 1 C dxz 80 0.571889 3 N dyz 86 -0.528243 3 N dyz 78 0.506192 3 N dxz 84 -0.400825 3 N dxz 113 -0.379265 4 C dxz Vector 192 Occ=0.000000D+00 E= 5.091271D+00 MO Center= 1.7D-01, 3.5D-01, 2.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.270182 3 N s 184 3.932136 7 N s 97 -2.647546 4 C s 10 -2.467819 1 C s 188 -2.443678 7 N s 157 2.293774 6 N py 159 2.231765 6 N s 186 1.901504 7 N py 126 1.547065 5 O s 155 -1.398892 6 N s Vector 193 Occ=0.000000D+00 E= 5.110066D+00 MO Center= -8.7D-01, -1.7D+00, 8.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.409219 2 O pz 34 -1.142819 2 O pz 42 -0.895705 2 O pz 78 0.769422 3 N dxz 84 -0.768193 3 N dxz 46 0.440301 2 O pz 17 -0.413883 1 C pz 13 0.301435 1 C pz 28 0.284616 1 C dyz 71 -0.259657 3 N pz Vector 194 Occ=0.000000D+00 E= 5.119414D+00 MO Center= -5.5D-02, 4.8D-01, -2.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.843041 1 C s 184 -2.723484 7 N s 155 -2.109393 6 N s 215 1.631450 9 H s 25 1.234436 1 C dxy 65 1.218540 3 N px 82 -1.038784 3 N dxx 185 0.971746 7 N px 97 0.962940 4 C s 98 0.858029 4 C px Vector 195 Occ=0.000000D+00 E= 5.154511D+00 MO Center= 6.6D-01, 1.5D-01, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.573232 3 N s 170 2.181190 6 N dxy 155 -2.060236 6 N s 157 -2.009199 6 N py 126 -1.781145 5 O s 101 -1.730381 4 C s 14 1.674461 1 C s 98 1.581924 4 C px 39 1.508490 2 O s 93 1.364174 4 C s Vector 196 Occ=0.000000D+00 E= 5.206107D+00 MO Center= -2.8D-01, 2.2D+00, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.490438 5 O pz 121 -1.205454 5 O pz 129 -0.886897 5 O pz 133 0.512724 5 O pz 104 -0.480802 4 C pz 171 0.464355 6 N dxz 165 -0.374263 6 N dxz 84 -0.368840 3 N dxz 78 0.306142 3 N dxz 115 -0.301120 4 C dyz Vector 197 Occ=0.000000D+00 E= 5.228273D+00 MO Center= 1.7D-01, 2.8D-02, 5.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.655137 7 N s 68 2.283397 3 N s 126 1.974762 5 O s 12 -1.941880 1 C py 170 -1.912146 6 N dxy 185 -1.822303 7 N px 83 -1.535795 3 N dxy 199 -1.510859 7 N dxy 6 -1.431078 1 C s 11 -1.394815 1 C px Vector 198 Occ=0.000000D+00 E= 5.277488D+00 MO Center= 7.0D-01, -2.0D-01, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.911854 6 N s 184 -5.837834 7 N s 186 -2.423237 7 N py 39 1.964235 2 O s 12 1.941489 1 C py 159 -1.812860 6 N s 11 1.711330 1 C px 199 1.601440 7 N dxy 193 -1.325448 7 N dxy 97 -1.203158 4 C s Vector 199 Occ=0.000000D+00 E= 5.301185D+00 MO Center= -4.7D-01, -3.9D-02, -2.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.656450 6 N s 188 3.464724 7 N s 101 3.341923 4 C s 68 3.065551 3 N s 155 3.060107 6 N s 83 3.011361 3 N dxy 14 -2.883637 1 C s 99 2.222497 4 C py 93 -1.973899 4 C s 186 -1.684406 7 N py Vector 200 Occ=0.000000D+00 E= 5.330033D+00 MO Center= 5.7D-01, 2.1D-01, 9.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.262455 6 N s 184 -2.121871 7 N s 99 1.877530 4 C py 126 -1.428928 5 O s 156 -1.255399 6 N px 130 -1.017917 5 O s 159 0.991568 6 N s 98 -0.971535 4 C px 170 -0.974519 6 N dxy 112 0.962935 4 C dxy Vector 201 Occ=0.000000D+00 E= 5.396781D+00 MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.134548 1 C s 188 -2.114502 7 N s 159 1.636380 6 N s 216 -1.351383 9 H s 14 1.316757 1 C s 73 -1.280458 3 N px 160 -1.151512 6 N px 24 -1.130460 1 C dxx 6 -1.124710 1 C s 85 1.102226 3 N dyy Vector 202 Occ=0.000000D+00 E= 5.595033D+00 MO Center= 7.9D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.550952 7 N s 155 -3.778438 6 N s 159 2.981352 6 N s 25 2.667433 1 C dxy 188 -2.664988 7 N s 180 -1.906119 7 N s 97 -1.773886 4 C s 101 -1.714668 4 C s 225 1.680558 10 H s 203 -1.467997 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.761881D+00 MO Center= -3.6D-02, 1.9D-01, 9.8D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.613474 7 N s 159 -2.400004 6 N s 72 2.282365 3 N s 215 2.273006 9 H s 112 -2.211290 4 C dxy 65 1.725381 3 N px 152 1.615268 6 N px 225 -1.615180 10 H s 68 -1.411985 3 N s 156 1.361129 6 N px Vector 204 Occ=0.000000D+00 E= 5.793092D+00 MO Center= 2.3D-01, 1.2D-01, 5.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.172489 4 C s 114 -1.645145 4 C dyy 99 -1.469135 4 C py 126 1.441971 5 O s 156 1.376603 6 N px 12 1.340234 1 C py 82 1.218531 3 N dxx 226 -1.168437 10 H s 215 -1.144210 9 H s 160 1.137971 6 N px Vector 205 Occ=0.000000D+00 E= 5.802154D+00 MO Center= -2.5D-01, -7.3D-01, 7.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.467121 7 N s 112 2.348808 4 C dxy 68 -1.893988 3 N s 159 1.737639 6 N s 69 -1.716172 3 N px 10 1.654257 1 C s 72 -1.566057 3 N s 12 1.482193 1 C py 83 -1.488574 3 N dxy 25 1.465189 1 C dxy Vector 206 Occ=0.000000D+00 E= 5.964694D+00 MO Center= -2.1D-01, -6.0D-01, 6.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.478120 6 N s 27 -2.178319 1 C dyy 68 1.958300 3 N s 7 1.594212 1 C px 184 -1.470490 7 N s 11 1.424622 1 C px 112 1.430372 4 C dxy 114 -1.419126 4 C dyy 69 1.291383 3 N px 72 1.295201 3 N s Vector 207 Occ=0.000000D+00 E= 6.020255D+00 MO Center= -3.8D-02, 3.2D-01, 7.5D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.743702 3 N s 215 -3.670128 9 H s 225 3.174614 10 H s 155 -2.701048 6 N s 82 2.208263 3 N dxx 159 1.981890 6 N s 170 -1.930934 6 N dxy 72 -1.907477 3 N s 69 -1.708805 3 N px 156 -1.711361 6 N px Vector 208 Occ=0.000000D+00 E= 6.284920D+00 MO Center= -5.9D-01, -1.4D+00, 9.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.546995 1 C dxy 37 -2.001069 2 O py 8 -1.573597 1 C py 27 1.439674 1 C dyy 54 -1.363011 2 O dxy 7 -1.243966 1 C px 93 1.245278 4 C s 155 -1.244490 6 N s 101 -1.170297 4 C s 33 1.132752 2 O py Vector 209 Occ=0.000000D+00 E= 6.614848D+00 MO Center= -3.0D-01, 1.7D+00, -1.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.525452 4 C dyy 95 2.867033 4 C py 124 2.378884 5 O py 93 2.079922 4 C s 25 -1.781820 1 C dxy 143 -1.699397 5 O dyy 155 -1.696850 6 N s 126 -1.633444 5 O s 112 -1.518443 4 C dxy 128 1.481666 5 O py Vector 210 Occ=0.000000D+00 E= 6.842009D+00 MO Center= -4.3D-01, 1.7D+00, -1.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.704347 5 O dxz 142 -0.886905 5 O dxz 49 0.644108 2 O dxz 113 0.429769 4 C dxz 51 -0.396480 2 O dyz 138 0.394361 5 O dyz 55 -0.381167 2 O dxz 57 0.238616 2 O dyz 134 -0.224612 5 O dxx 144 -0.206129 5 O dyz Vector 211 Occ=0.000000D+00 E= 6.863583D+00 MO Center= -8.3D-01, -1.4D+00, 6.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.636655 2 O dxz 55 -0.991492 2 O dxz 136 -0.743634 5 O dxz 51 -0.615706 2 O dyz 142 0.398449 5 O dxz 57 0.387077 2 O dyz 26 0.356560 1 C dxz 28 -0.287357 1 C dyz 52 0.268851 2 O dzz 113 -0.249699 4 C dxz Vector 212 Occ=0.000000D+00 E= 6.911037D+00 MO Center= -3.3D-01, 2.3D+00, -2.4D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.421045 4 C dyy 126 -0.993449 5 O s 134 -0.932839 5 O dxx 95 0.880370 4 C py 139 0.873411 5 O dzz 112 -0.862920 4 C dxy 93 0.678000 4 C s 99 0.667929 4 C py 159 0.662814 6 N s 124 0.656512 5 O py Vector 213 Occ=0.000000D+00 E= 6.929790D+00 MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.800572 2 O dyz 57 -1.215327 2 O dyz 49 0.776585 2 O dxz 28 -0.632141 1 C dyz 55 -0.512098 2 O dxz 26 -0.441191 1 C dxz 42 -0.342654 2 O pz 84 0.280702 3 N dxz 138 -0.192158 5 O dyz 136 0.189735 5 O dxz Vector 214 Occ=0.000000D+00 E= 7.086720D+00 MO Center= -3.4D-01, 2.3D+00, -2.4D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.909983 5 O dyz 144 -1.419787 5 O dyz 115 -1.001054 4 C dyz 129 0.529362 5 O pz 136 -0.328413 5 O dxz 135 -0.296623 5 O dxy 171 0.270058 6 N dxz 142 0.245809 5 O dxz 84 -0.244032 3 N dxz 139 -0.241266 5 O dzz Vector 215 Occ=0.000000D+00 E= 7.182652D+00 MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.551041 2 O s 40 1.901771 2 O px 27 -1.663705 1 C dyy 205 -1.604025 8 H s 184 1.479075 7 N s 47 -1.076801 2 O dxx 25 1.036524 1 C dxy 6 -1.016221 1 C s 159 -1.005668 6 N s 58 -0.954769 2 O dzz Vector 216 Occ=0.000000D+00 E= 7.295160D+00 MO Center= -6.9D-01, -4.4D-01, -1.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.150499 2 O s 126 3.110495 5 O s 41 1.484149 2 O py 128 -1.448719 5 O py 159 -1.452439 6 N s 24 -1.374984 1 C dxx 111 -1.281862 4 C dxx 114 -1.269514 4 C dyy 6 -1.160187 1 C s 25 -1.122377 1 C dxy Vector 217 Occ=0.000000D+00 E= 7.309471D+00 MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.674554 4 C dxy 135 -1.820150 5 O dxy 141 1.735465 5 O dxy 127 -1.009940 5 O px 184 -0.992208 7 N s 159 0.742333 6 N s 151 0.676339 6 N s 39 -0.666383 2 O s 111 -0.595188 4 C dxx 64 -0.589464 3 N s Vector 218 Occ=0.000000D+00 E= 7.361948D+00 MO Center= -6.0D-01, 2.4D-01, -7.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.954382 5 O s 39 5.451203 2 O s 99 2.743954 4 C py 114 2.667782 4 C dyy 12 2.560269 1 C py 128 2.540251 5 O py 184 -1.729677 7 N s 93 1.499306 4 C s 24 -1.473279 1 C dxx 111 1.349979 4 C dxx Vector 219 Occ=0.000000D+00 E= 7.445701D+00 MO Center= -8.9D-01, -1.8D+00, 8.3D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.172815 7 N s 126 2.910018 5 O s 159 -2.723965 6 N s 101 2.586230 4 C s 41 -2.479547 2 O py 54 -2.280400 2 O dxy 11 -2.250352 1 C px 14 -2.226606 1 C s 184 2.095862 7 N s 48 1.978626 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.782961D+00 MO Center= -2.8D-01, -7.7D-01, 7.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.244069 1 C s 6 5.559212 1 C s 97 3.562062 4 C s 18 -3.076854 1 C dxx 23 -3.078080 1 C dzz 21 -3.042568 1 C dyy 24 -2.962577 1 C dxx 27 -2.927027 1 C dyy 29 -2.895752 1 C dzz 93 1.785655 4 C s Vector 221 Occ=0.000000D+00 E= 8.874789D+00 MO Center= -1.3D-01, 1.1D+00, -8.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.040398 4 C s 93 5.446688 4 C s 159 -3.591653 6 N s 114 -3.204204 4 C dyy 188 3.110639 7 N s 108 -3.054622 4 C dyy 110 -3.015595 4 C dzz 105 -2.984894 4 C dxx 116 -2.843912 4 C dzz 111 -2.789754 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273217D+01 MO Center= 1.0D+00, -2.3D-01, 1.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.230621 7 N s 155 -5.933994 6 N s 188 -5.061767 7 N s 180 4.958111 7 N s 159 4.480120 6 N s 151 -3.792896 6 N s 14 2.718101 1 C s 197 -2.523599 7 N dzz 192 -2.509760 7 N dxx 195 -2.451513 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281817D+01 MO Center= -9.9D-01, 1.7D-01, -1.0D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.743981 3 N s 64 6.416863 3 N s 81 -3.281335 3 N dzz 79 -3.235900 3 N dyy 76 -3.208245 3 N dxx 82 -3.058648 3 N dxx 85 -2.971853 3 N dyy 87 -2.830983 3 N dzz 72 -1.996789 3 N s 60 -1.887215 3 N s Vector 224 Occ=0.000000D+00 E= 1.288469D+01 MO Center= 1.0D+00, 4.4D-02, 1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.386013 6 N s 151 5.245593 6 N s 180 4.576602 7 N s 184 3.906962 7 N s 166 -2.567747 6 N dyy 168 -2.524495 6 N dzz 163 -2.482865 6 N dxx 172 -2.201899 6 N dyy 169 -2.133177 6 N dxx 195 -2.118917 7 N dyy Vector 225 Occ=0.000000D+00 E= 1.767298D+01 MO Center= -8.6D-01, -1.6D+00, 7.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.186064 2 O s 39 6.169551 2 O s 47 -3.119449 2 O dxx 50 -3.111682 2 O dyy 52 -3.126694 2 O dzz 122 2.781366 5 O s 56 -2.645031 2 O dyy 58 -2.624289 2 O dzz 43 -2.603173 2 O s 53 -2.613509 2 O dxx Vector 226 Occ=0.000000D+00 E= 1.777656D+01 MO Center= -4.1D-01, 1.9D+00, -2.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.994356 5 O s 122 6.948324 5 O s 39 -3.203320 2 O s 137 -3.132986 5 O dyy 134 -3.111797 5 O dxx 139 -3.118586 5 O dzz 99 -3.047584 4 C py 140 -2.781291 5 O dxx 145 -2.767434 5 O dzz 155 -2.716164 6 N s Vector 227 Occ=0.000000D+00 E= 3.579754D+01 MO Center= -1.0D-01, 1.2D+00, -9.0D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.443593 4 C s 93 5.110579 4 C s 89 -4.524891 4 C s 159 -4.017962 6 N s 111 -3.374932 4 C dxx 116 -3.364306 4 C dzz 114 -3.269587 4 C dyy 188 3.243335 7 N s 110 -2.851825 4 C dzz 105 -2.758066 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.588099D+01 MO Center= -2.9D-01, -8.9D-01, 8.0D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.870966 1 C s 6 5.276835 1 C s 2 -4.536517 1 C s 97 3.436548 4 C s 29 -3.339338 1 C dzz 27 -3.238796 1 C dyy 24 -3.170744 1 C dxx 23 -2.862803 1 C dzz 18 -2.742837 1 C dxx 21 -2.729432 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.025040D+01 MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.952050 7 N s 180 4.264449 7 N s 188 -3.757331 7 N s 176 -3.551764 7 N s 68 3.304630 3 N s 155 3.102735 6 N s 151 2.561996 6 N s 201 -2.210973 7 N dyy 203 -2.150685 7 N dzz 175 2.114095 7 N s Vector 230 Occ=0.000000D+00 E= 5.118429D+01 MO Center= 7.3D-01, 4.7D-02, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.232182 6 N s 184 -6.924611 7 N s 188 5.250978 7 N s 159 -4.848980 6 N s 68 4.056461 3 N s 147 -3.202932 6 N s 151 3.116228 6 N s 180 -2.748884 7 N s 176 2.658686 7 N s 14 -2.599357 1 C s Vector 231 Occ=0.000000D+00 E= 5.137204D+01 MO Center= -4.0D-01, 2.9D-01, -3.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.043303 3 N s 155 -4.552273 6 N s 64 4.083848 3 N s 159 4.089901 6 N s 60 -3.819183 3 N s 72 -2.893462 3 N s 82 -2.899387 3 N dxx 85 -2.713216 3 N dyy 151 -2.596760 6 N s 87 -2.532470 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.707470D+01 MO Center= -5.8D-01, 6.0D-01, -1.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.728710 5 O s 122 3.968857 5 O s 39 3.641990 2 O s 35 3.367602 2 O s 118 -3.365708 5 O s 31 -2.744730 2 O s 117 2.106232 5 O s 43 -1.982986 2 O s 140 -1.983736 5 O dxx 145 -1.980346 5 O dzz Vector 233 Occ=0.000000D+00 E= 6.741840D+01 MO Center= -7.0D-01, -3.3D-01, -3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.895399 5 O s 39 5.850037 2 O s 35 3.967710 2 O s 31 -3.393168 2 O s 184 -3.077720 7 N s 122 -3.061017 5 O s 118 2.757765 5 O s 99 2.732752 4 C py 155 2.580061 6 N s 30 2.112338 2 O s center of mass -------------- x = -0.19997845 y = 0.11199492 z = 0.02476098 moments of inertia (a.u.) ------------------ 795.330776031877 -71.544164933584 -23.897804533202 -71.544164933584 249.677283343662 65.945268648453 -23.897804533202 65.945268648453 1026.258972837835 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.046372 5.163419 5.163419 -10.373210 1 0 1 0 -1.299523 -2.757945 -2.757945 4.216366 1 0 0 1 0.093142 -0.656916 -0.656916 1.406973 2 2 0 0 -25.481417 -80.915750 -80.915750 136.350082 2 1 1 0 2.273644 -18.224858 -18.224858 38.723361 2 1 0 1 0.239755 -6.355326 -6.355326 12.950406 2 0 2 0 -33.159107 -221.556919 -221.556919 409.954730 2 0 1 1 0.472280 17.235366 17.235366 -33.998451 2 0 0 2 -30.172065 -17.577869 -17.577869 4.983673 Line search: step= 1.00 grad=-2.7D-06 hess= 1.0D-06 energy= -392.709156 mode=accept new step= 1.00 predicted energy= -392.709156 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 26 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.29735496 -0.97342835 0.08625111 2 O 8.0000 -0.92848788 -2.14669574 0.11589970 3 N 7.0000 -1.00618644 0.17329798 -0.10622226 4 C 6.0000 -0.10024093 1.24488412 -0.09814969 5 O 8.0000 -0.33439889 2.41877266 -0.24808141 6 N 7.0000 1.08339183 0.59991946 0.12398597 7 N 7.0000 0.96278033 -0.77836081 0.22584534 8 H 1.0000 -0.26945303 -2.83461072 0.26249732 9 H 1.0000 -1.99744054 0.26143689 -0.24254339 10 H 1.0000 1.98639643 1.03503262 0.14816612 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.7939719047 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -10.3732096707 4.2163664959 1.4069731579 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 2560.2 Time prior to 1st pass: 2560.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7091559494 -6.96D+02 6.19D-06 1.53D-06 2567.6 d= 0,ls=0.0,diis 2 -392.7091557486 2.01D-07 3.71D-06 3.58D-06 2574.6 Total DFT energy = -392.709155748578 One electron energy = -1134.688404973082 Coulomb energy = 489.010070761675 Exchange-Corr. energy = -49.824793441839 Nuclear repulsion energy = 302.793971904668 Numeric. integr. density = 51.999986628741 Total iterative time = 14.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970455D+01 MO Center= -9.3D-01, -2.1D+00, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553998 2 O s 31 0.464392 2 O s 39 0.025285 2 O s Vector 2 Occ=2.000000D+00 E=-1.960210D+01 MO Center= -3.3D-01, 2.4D+00, -2.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553997 5 O s 118 0.464456 5 O s 126 0.029990 5 O s Vector 3 Occ=2.000000D+00 E=-1.482379D+01 MO Center= 1.1D+00, 6.0D-01, 1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560329 6 N s 147 0.458878 6 N s 155 0.039790 6 N s Vector 4 Occ=2.000000D+00 E=-1.481977D+01 MO Center= -1.0D+00, 1.7D-01, -1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560312 3 N s 60 0.458888 3 N s 68 0.038250 3 N s Vector 5 Occ=2.000000D+00 E=-1.479211D+01 MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560345 7 N s 176 0.458861 7 N s 184 0.041111 7 N s 188 -0.029095 7 N s Vector 6 Occ=2.000000D+00 E=-1.069530D+01 MO Center= -3.0D-01, -9.7D-01, 8.6D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566484 1 C s 2 0.453216 1 C s 10 0.070011 1 C s 6 0.028084 1 C s Vector 7 Occ=2.000000D+00 E=-1.069092D+01 MO Center= -1.0D-01, 1.2D+00, -9.8D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566502 4 C s 89 0.453284 4 C s 97 0.068588 4 C s 93 0.026716 4 C s Vector 8 Occ=2.000000D+00 E=-1.260610D+00 MO Center= -4.7D-01, -1.4D+00, 1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.404373 2 O s 39 0.250193 2 O s 6 0.212024 1 C s 64 0.154108 3 N s 180 0.142938 7 N s 31 -0.138053 2 O s 151 0.129307 6 N s 10 0.099499 1 C s 93 0.091128 4 C s 2 -0.088596 1 C s Vector 9 Occ=2.000000D+00 E=-1.209615D+00 MO Center= -1.2D-01, 1.4D-01, 3.0D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.274265 2 O s 151 -0.231230 6 N s 122 -0.223282 5 O s 93 -0.209184 4 C s 39 0.198367 2 O s 126 -0.172693 5 O s 64 -0.165051 3 N s 180 -0.130927 7 N s 97 -0.096355 4 C s 31 -0.093668 2 O s Vector 10 Occ=2.000000D+00 E=-1.147439D+00 MO Center= -3.0D-02, 1.2D+00, -8.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.397165 5 O s 126 0.263969 5 O s 180 -0.198303 7 N s 151 -0.163455 6 N s 118 -0.136775 5 O s 35 0.125121 2 O s 93 0.115819 4 C s 95 0.113646 4 C py 91 0.096413 4 C py 6 -0.089195 1 C s Vector 11 Occ=2.000000D+00 E=-1.047857D+00 MO Center= -3.4D-01, 1.2D-01, -2.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.419539 3 N s 151 -0.234913 6 N s 68 0.183953 3 N s 180 -0.172892 7 N s 60 -0.144106 3 N s 155 -0.124511 6 N s 184 -0.098515 7 N s 59 -0.092838 3 N s 147 0.082840 6 N s 6 0.074986 1 C s Vector 12 Occ=2.000000D+00 E=-9.401677D-01 MO Center= 5.3D-01, 3.5D-03, 9.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.301648 6 N s 180 -0.297785 7 N s 6 -0.216454 1 C s 122 -0.139942 5 O s 155 0.139284 6 N s 93 0.135448 4 C s 184 -0.119367 7 N s 35 0.112422 2 O s 147 -0.101302 6 N s 176 0.100436 7 N s Vector 13 Occ=2.000000D+00 E=-7.758237D-01 MO Center= -2.0D-01, -3.7D-01, 4.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.214119 4 C s 37 -0.177767 2 O py 66 0.153518 3 N py 152 -0.141365 6 N px 6 -0.135120 1 C s 7 0.129804 1 C px 33 -0.119721 2 O py 225 -0.117783 10 H s 41 -0.116848 2 O py 151 -0.114776 6 N s Vector 14 Occ=2.000000D+00 E=-7.560413D-01 MO Center= -3.0D-01, -1.7D-01, 1.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.238937 1 C s 180 -0.168204 7 N s 65 0.155155 3 N px 93 0.149838 4 C s 215 -0.144712 9 H s 37 0.143478 2 O py 64 -0.139116 3 N s 152 -0.128152 6 N px 68 -0.115334 3 N s 153 0.114118 6 N py Vector 15 Occ=2.000000D+00 E=-6.630982D-01 MO Center= -2.9D-01, -4.2D-01, 3.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.197892 1 C py 66 -0.156170 3 N py 93 -0.149884 4 C s 182 0.147598 7 N py 153 -0.143557 6 N py 4 0.128272 1 C py 37 -0.127765 2 O py 65 0.128227 3 N px 126 0.124344 5 O s 215 -0.120954 9 H s Vector 16 Occ=2.000000D+00 E=-6.349435D-01 MO Center= -1.2D-01, -6.5D-01, 7.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.215110 2 O py 153 -0.162283 6 N py 66 0.147076 3 N py 33 0.144601 2 O py 41 0.143599 2 O py 205 -0.133707 8 H s 8 -0.125513 1 C py 93 0.114386 4 C s 94 -0.113252 4 C px 149 -0.106415 6 N py Vector 17 Occ=2.000000D+00 E=-5.982132D-01 MO Center= 5.6D-03, 3.8D-01, -8.9D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.216150 6 N px 65 0.200981 3 N px 94 -0.159178 4 C px 225 0.153923 10 H s 148 0.144701 6 N px 215 -0.140942 9 H s 61 0.133207 3 N px 156 0.115785 6 N px 90 -0.106646 4 C px 224 0.106364 10 H s Vector 18 Occ=2.000000D+00 E=-5.948535D-01 MO Center= -9.1D-02, -6.6D-02, 3.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.165457 1 C pz 67 0.159723 3 N pz 38 0.140780 2 O pz 154 0.136932 6 N pz 71 0.126678 3 N pz 183 0.125495 7 N pz 42 0.121049 2 O pz 96 0.113563 4 C pz 94 -0.111660 4 C px 152 0.106851 6 N px Vector 19 Occ=2.000000D+00 E=-5.334360D-01 MO Center= -5.0D-01, 7.4D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.265517 5 O s 124 0.251563 5 O py 36 0.223125 2 O px 122 0.206224 5 O s 120 0.178150 5 O py 95 -0.174397 4 C py 40 0.173441 2 O px 128 0.159983 5 O py 32 0.152154 2 O px 93 -0.146397 4 C s Vector 20 Occ=2.000000D+00 E=-5.119104D-01 MO Center= -4.2D-01, -4.6D-01, 2.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.285949 2 O pz 42 0.251898 2 O pz 34 0.190911 2 O pz 96 -0.174179 4 C pz 125 -0.156262 5 O pz 154 -0.135016 6 N pz 129 -0.131613 5 O pz 9 0.121072 1 C pz 158 -0.114712 6 N pz 92 -0.109614 4 C pz Vector 21 Occ=2.000000D+00 E=-5.111356D-01 MO Center= -4.4D-01, -2.7D-01, -8.8D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.254390 2 O px 39 -0.199278 2 O s 40 0.197574 2 O px 124 -0.187767 5 O py 32 0.173538 2 O px 126 -0.152290 5 O s 120 -0.133353 5 O py 122 -0.131261 5 O s 7 -0.127704 1 C px 35 -0.127690 2 O s Vector 22 Occ=2.000000D+00 E=-4.295269D-01 MO Center= 2.0D-01, 4.1D-01, 1.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.225433 5 O pz 183 -0.217501 7 N pz 129 0.191315 5 O pz 154 -0.183285 6 N pz 187 -0.178749 7 N pz 38 0.159176 2 O pz 158 -0.154220 6 N pz 121 0.150957 5 O pz 42 0.146237 2 O pz 179 -0.140570 7 N pz Vector 23 Occ=2.000000D+00 E=-4.258799D-01 MO Center= 7.9D-01, -3.1D-01, 1.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.253597 7 N s 181 0.252967 7 N px 185 0.214342 7 N px 184 0.212516 7 N s 177 0.177725 7 N px 182 -0.173006 7 N py 186 -0.152406 7 N py 6 -0.140944 1 C s 123 0.138300 5 O px 151 -0.129385 6 N s Vector 24 Occ=2.000000D+00 E=-3.943384D-01 MO Center= -5.3D-01, 9.7D-02, -3.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.323253 3 N pz 71 0.295699 3 N pz 63 0.207622 3 N pz 38 -0.174552 2 O pz 154 -0.175117 6 N pz 42 -0.163730 2 O pz 158 -0.160243 6 N pz 125 -0.133426 5 O pz 34 -0.116747 2 O pz 129 -0.115195 5 O pz Vector 25 Occ=2.000000D+00 E=-3.570401D-01 MO Center= -1.2D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.364569 5 O px 127 0.331506 5 O px 119 0.247472 5 O px 184 -0.146690 7 N s 112 0.143985 4 C dxy 159 -0.144495 6 N s 66 0.127881 3 N py 182 0.108001 7 N py 153 -0.093845 6 N py 152 0.089637 6 N px Vector 26 Occ=2.000000D+00 E=-2.906411D-01 MO Center= 3.1D-01, 2.9D-01, 4.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.245075 6 N pz 154 0.236332 6 N pz 183 -0.228735 7 N pz 187 -0.225059 7 N pz 125 -0.215208 5 O pz 129 -0.199692 5 O pz 9 -0.164403 1 C pz 13 -0.155892 1 C pz 150 0.154305 6 N pz 179 -0.150633 7 N pz Vector 27 Occ=0.000000D+00 E=-1.156764D-02 MO Center= -6.8D-01, -2.3D+00, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.841317 4 C s 207 -1.717429 8 H s 188 1.538729 7 N s 16 -1.476691 1 C py 14 -1.424474 1 C s 72 1.225994 3 N s 217 -0.969875 9 H s 103 -0.608366 4 C py 73 -0.456576 3 N px 227 -0.444577 10 H s Vector 28 Occ=0.000000D+00 E= 6.616608D-03 MO Center= 2.9D-01, -3.9D-01, 5.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.598060 8 H s 227 -1.490207 10 H s 217 -1.317234 9 H s 16 1.079345 1 C py 188 1.003401 7 N s 160 0.706994 6 N px 161 0.530088 6 N py 226 -0.526422 10 H s 73 -0.474517 3 N px 130 0.459153 5 O s Vector 29 Occ=0.000000D+00 E= 1.166980D-02 MO Center= 1.8D-01, 4.5D-01, -3.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.197149 9 H s 227 -2.178870 10 H s 188 1.987334 7 N s 14 -1.608096 1 C s 160 1.576737 6 N px 73 1.556070 3 N px 101 1.519664 4 C s 159 -1.500804 6 N s 16 -0.954380 1 C py 216 0.782076 9 H s Vector 30 Occ=0.000000D+00 E= 4.195056D-02 MO Center= -3.0D-01, -3.8D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.599552 1 C pz 104 0.974663 4 C pz 75 -0.740678 3 N pz 191 -0.443028 7 N pz 160 0.337887 6 N px 16 0.317243 1 C py 162 -0.237267 6 N pz 46 -0.232302 2 O pz 133 -0.219478 5 O pz 97 0.207503 4 C s Vector 31 Occ=0.000000D+00 E= 5.160565D-02 MO Center= -8.0D-02, -3.9D-02, -4.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.386561 1 C s 101 5.031850 4 C s 72 -3.451063 3 N s 188 -3.166669 7 N s 97 1.914747 4 C s 10 1.873447 1 C s 217 -1.658332 9 H s 227 -1.583965 10 H s 73 -1.467653 3 N px 159 -1.467466 6 N s Vector 32 Occ=0.000000D+00 E= 5.991416D-02 MO Center= -1.2D+00, 8.7D-01, -1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -3.713888 4 C py 101 3.693775 4 C s 16 -3.018573 1 C py 159 -2.672153 6 N s 72 -2.388784 3 N s 15 -2.291093 1 C px 130 2.156144 5 O s 43 -2.090651 2 O s 207 -1.940702 8 H s 10 1.471447 1 C s Vector 33 Occ=0.000000D+00 E= 6.227279D-02 MO Center= 3.9D-01, -3.6D-01, 1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.964284 7 N s 15 -4.343611 1 C px 159 -2.840039 6 N s 72 -2.234801 3 N s 16 2.069000 1 C py 101 1.822217 4 C s 102 1.731604 4 C px 217 -1.638558 9 H s 130 -1.551895 5 O s 207 1.285842 8 H s Vector 34 Occ=0.000000D+00 E= 7.022061D-02 MO Center= 2.0D-01, -4.1D-01, 9.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.673550 1 C pz 191 -0.562205 7 N pz 187 -0.375205 7 N pz 104 0.366867 4 C pz 162 0.344342 6 N pz 9 0.328716 1 C pz 100 -0.268979 4 C pz 75 -0.259244 3 N pz 183 -0.243431 7 N pz 5 0.211965 1 C pz Vector 35 Occ=0.000000D+00 E= 8.417674D-02 MO Center= -3.7D-01, 3.6D-01, -3.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.071102 1 C pz 104 -1.751464 4 C pz 191 -0.768437 7 N pz 100 0.465212 4 C pz 160 -0.436245 6 N px 162 0.435846 6 N pz 46 -0.386918 2 O pz 75 -0.361619 3 N pz 133 0.293023 5 O pz 226 0.258795 10 H s Vector 36 Occ=0.000000D+00 E= 9.178987D-02 MO Center= -2.7D-01, 9.6D-01, -8.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.838074 4 C pz 17 -0.925474 1 C pz 162 -0.739400 6 N pz 133 -0.657403 5 O pz 100 0.604847 4 C pz 75 -0.530723 3 N pz 191 0.498304 7 N pz 13 0.323260 1 C pz 96 0.289223 4 C pz 71 -0.239355 3 N pz Vector 37 Occ=0.000000D+00 E= 9.637476D-02 MO Center= 2.4D-02, -7.9D-01, 9.2D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.199612 7 N s 72 6.658450 3 N s 14 5.212934 1 C s 159 4.650645 6 N s 16 -4.491714 1 C py 101 -3.761934 4 C s 207 -3.725969 8 H s 103 3.485915 4 C py 43 -3.049469 2 O s 102 2.913896 4 C px Vector 38 Occ=0.000000D+00 E= 1.088703D-01 MO Center= -1.4D-01, 9.5D-01, -6.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.510324 6 N s 14 8.345157 1 C s 101 -7.773390 4 C s 102 -6.489118 4 C px 72 -3.412663 3 N s 227 3.121074 10 H s 103 3.049135 4 C py 217 -3.022534 9 H s 188 -2.674768 7 N s 15 -2.374446 1 C px Vector 39 Occ=0.000000D+00 E= 1.178072D-01 MO Center= 7.8D-02, -9.8D-01, 1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.164363 4 C s 14 -17.339121 1 C s 188 11.919873 7 N s 16 -10.588790 1 C py 159 -8.513720 6 N s 103 -7.778980 4 C py 207 -3.205172 8 H s 74 -2.796712 3 N py 190 2.720103 7 N py 161 2.615666 6 N py Vector 40 Occ=0.000000D+00 E= 1.366155D-01 MO Center= -2.5D-02, 1.6D-01, 2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.632241 6 N s 188 -2.540567 7 N s 14 2.326103 1 C s 73 -2.326296 3 N px 16 2.302272 1 C py 101 -2.143885 4 C s 72 -1.775071 3 N s 160 -1.501806 6 N px 217 -1.454115 9 H s 161 -1.437667 6 N py Vector 41 Occ=0.000000D+00 E= 1.380844D-01 MO Center= -2.4D+00, 1.7D-01, -4.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.199889 6 N s 14 8.969682 1 C s 16 7.024905 1 C py 101 -7.011911 4 C s 73 -6.090890 3 N px 188 -5.675657 7 N s 217 -4.835208 9 H s 72 -4.800285 3 N s 103 3.217554 4 C py 160 -3.093265 6 N px Vector 42 Occ=0.000000D+00 E= 1.439718D-01 MO Center= 1.1D+00, 4.9D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.246188 1 C s 188 7.245951 7 N s 159 -6.506288 6 N s 161 5.171044 6 N py 101 -4.293040 4 C s 190 3.693716 7 N py 160 3.597854 6 N px 227 -2.514866 10 H s 72 2.353296 3 N s 74 1.858077 3 N py Vector 43 Occ=0.000000D+00 E= 1.527750D-01 MO Center= 1.7D+00, 5.0D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.224249 7 N s 159 -6.912733 6 N s 160 -4.407651 6 N px 190 4.254560 7 N py 227 3.414604 10 H s 73 -3.344721 3 N px 101 -2.969170 4 C s 161 2.593022 6 N py 16 -1.967824 1 C py 97 -1.917843 4 C s Vector 44 Occ=0.000000D+00 E= 1.726430D-01 MO Center= -3.9D-01, -1.2D+00, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.927368 4 C s 16 -12.268408 1 C py 14 -9.664929 1 C s 159 -6.688260 6 N s 10 5.268539 1 C s 103 -5.148102 4 C py 188 4.728686 7 N s 207 -4.050539 8 H s 190 3.707947 7 N py 160 -2.478838 6 N px Vector 45 Occ=0.000000D+00 E= 1.854007D-01 MO Center= 3.8D-01, -5.3D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.719730 4 C s 97 -3.331590 4 C s 15 -2.634875 1 C px 188 -2.474124 7 N s 189 2.409075 7 N px 103 -2.354654 4 C py 160 -2.144647 6 N px 72 -1.993050 3 N s 190 -1.999688 7 N py 43 -1.981135 2 O s Vector 46 Occ=0.000000D+00 E= 2.001966D-01 MO Center= 9.0D-02, 3.8D-02, -9.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.394170 4 C s 159 -6.318943 6 N s 72 -6.122821 3 N s 16 -5.396953 1 C py 14 -4.453569 1 C s 97 4.291148 4 C s 103 -3.990240 4 C py 188 1.970721 7 N s 73 -1.762019 3 N px 162 1.568584 6 N pz Vector 47 Occ=0.000000D+00 E= 2.009435D-01 MO Center= -1.7D-01, 3.4D-01, 9.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.361839 4 C s 16 -4.594303 1 C py 72 -4.504499 3 N s 159 -4.341427 6 N s 14 -4.076738 1 C s 103 -2.933702 4 C py 97 2.821237 4 C s 104 1.755033 4 C pz 75 -1.697494 3 N pz 162 -1.595565 6 N pz Vector 48 Occ=0.000000D+00 E= 2.078852D-01 MO Center= 6.5D-01, -8.0D-01, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.856683 7 N pz 162 -2.145955 6 N pz 17 -1.167525 1 C pz 75 0.859833 3 N pz 46 -0.685600 2 O pz 159 0.660013 6 N s 187 -0.588278 7 N pz 189 -0.426209 7 N px 104 0.399565 4 C pz 188 -0.341721 7 N s Vector 49 Occ=0.000000D+00 E= 2.179459D-01 MO Center= 1.4D-01, -1.1D+00, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.877429 1 C s 72 -8.805861 3 N s 16 6.055494 1 C py 188 -4.143579 7 N s 10 4.096259 1 C s 97 3.779995 4 C s 101 -3.506580 4 C s 206 2.987731 8 H s 159 -2.750011 6 N s 184 1.871195 7 N s Vector 50 Occ=0.000000D+00 E= 2.294374D-01 MO Center= -5.0D-01, 1.0D-01, -2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.195314 1 C s 16 5.371075 1 C py 74 5.387028 3 N py 15 -3.842827 1 C px 102 3.578237 4 C px 101 -3.193752 4 C s 190 -3.060938 7 N py 160 2.803458 6 N px 159 -2.416748 6 N s 161 -2.309164 6 N py Vector 51 Occ=0.000000D+00 E= 2.425365D-01 MO Center= -1.8D-01, -4.3D-01, 2.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.526786 6 N s 101 -11.623693 4 C s 14 8.844001 1 C s 72 -8.172018 3 N s 16 7.336664 1 C py 190 -6.267568 7 N py 188 -4.862304 7 N s 74 4.270429 3 N py 15 -3.853239 1 C px 43 -3.592540 2 O s Vector 52 Occ=0.000000D+00 E= 2.481972D-01 MO Center= -1.2D-01, -9.4D-01, -1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.524116 1 C s 16 8.032169 1 C py 101 -7.895129 4 C s 161 6.243035 6 N py 188 6.050258 7 N s 10 5.783761 1 C s 72 -5.645062 3 N s 159 -4.299261 6 N s 73 -2.985187 3 N px 97 2.770779 4 C s Vector 53 Occ=0.000000D+00 E= 2.507020D-01 MO Center= -6.3D-01, -1.2D+00, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.754265 1 C pz 46 -1.976208 2 O pz 14 1.859829 1 C s 101 -1.602126 4 C s 191 -1.601982 7 N pz 16 1.557702 1 C py 75 -1.289746 3 N pz 72 -1.140514 3 N s 10 0.815141 1 C s 133 -0.605526 5 O pz Vector 54 Occ=0.000000D+00 E= 2.700837D-01 MO Center= -3.6D-02, 2.4D-01, 5.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.627576 1 C s 159 6.145741 6 N s 188 -5.756928 7 N s 73 -4.656121 3 N px 216 -4.223325 9 H s 226 -3.891769 10 H s 10 3.678355 1 C s 74 3.462863 3 N py 97 2.543076 4 C s 101 -2.533617 4 C s Vector 55 Occ=0.000000D+00 E= 2.819526D-01 MO Center= -6.5D-02, 2.7D-01, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -10.992856 7 N s 14 10.562557 1 C s 101 -9.064576 4 C s 226 4.390373 10 H s 74 4.330035 3 N py 160 -4.067597 6 N px 43 -3.976999 2 O s 73 3.990219 3 N px 216 3.743314 9 H s 161 -3.530521 6 N py Vector 56 Occ=0.000000D+00 E= 2.935214D-01 MO Center= 4.8D-02, -5.6D-02, 5.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.412633 7 N s 72 -12.286689 3 N s 161 8.912486 6 N py 159 -8.220911 6 N s 216 6.037401 9 H s 73 5.192391 3 N px 101 -5.139065 4 C s 190 5.070085 7 N py 102 -4.825819 4 C px 14 4.221198 1 C s Vector 57 Occ=0.000000D+00 E= 3.041845D-01 MO Center= -6.1D-01, -4.3D-01, 1.1D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.886230 6 N s 188 -7.272644 7 N s 72 6.056143 3 N s 101 -4.127593 4 C s 160 -3.408062 6 N px 16 -2.873819 1 C py 45 -2.699150 2 O py 206 -2.362857 8 H s 130 -2.290781 5 O s 189 2.130725 7 N px Vector 58 Occ=0.000000D+00 E= 3.187257D-01 MO Center= 6.1D-02, 4.4D-01, 8.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -16.979540 7 N s 159 15.623316 6 N s 190 -8.572333 7 N py 101 7.828418 4 C s 14 -6.464653 1 C s 206 -4.587058 8 H s 103 -4.154658 4 C py 43 3.991718 2 O s 161 -3.943707 6 N py 97 3.618293 4 C s Vector 59 Occ=0.000000D+00 E= 3.206878D-01 MO Center= -3.3D-01, 1.7D+00, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 3.007885 4 C pz 188 2.940530 7 N s 159 -2.537849 6 N s 133 -2.450726 5 O pz 17 -2.251112 1 C pz 190 1.503583 7 N py 162 -1.358123 6 N pz 46 1.198889 2 O pz 101 -1.137163 4 C s 191 0.977461 7 N pz Vector 60 Occ=0.000000D+00 E= 3.355288D-01 MO Center= 3.2D-02, 9.5D-01, -5.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.009081 1 C s 101 -13.051548 4 C s 188 -7.841841 7 N s 72 6.017669 3 N s 73 5.766716 3 N px 103 5.454754 4 C py 16 5.222319 1 C py 97 -3.925541 4 C s 161 3.115041 6 N py 216 3.097600 9 H s Vector 61 Occ=0.000000D+00 E= 3.398538D-01 MO Center= -4.6D-02, 1.3D+00, -7.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 33.864963 6 N s 188 -31.503877 7 N s 14 17.392512 1 C s 101 -17.304311 4 C s 190 -9.678728 7 N py 103 8.570897 4 C py 161 -7.591689 6 N py 97 -6.099361 4 C s 16 5.779004 1 C py 73 4.408152 3 N px Vector 62 Occ=0.000000D+00 E= 3.497013D-01 MO Center= 2.1D-02, 1.1D+00, -6.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 21.156318 6 N s 188 -13.973258 7 N s 14 9.935503 1 C s 101 -9.809346 4 C s 160 -8.993805 6 N px 73 -7.755130 3 N px 161 -5.924609 6 N py 72 -5.712220 3 N s 103 5.574691 4 C py 16 4.732045 1 C py Vector 63 Occ=0.000000D+00 E= 3.645519D-01 MO Center= 1.1D-02, 3.6D-01, 3.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 29.313893 6 N s 188 -22.901483 7 N s 101 -20.679071 4 C s 14 18.265875 1 C s 16 15.537952 1 C py 72 -11.665152 3 N s 190 -10.794719 7 N py 161 -9.174094 6 N py 103 8.088476 4 C py 130 7.004971 5 O s Vector 64 Occ=0.000000D+00 E= 3.762968D-01 MO Center= -3.4D-01, -1.2D+00, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.045144 7 N s 43 -13.233557 2 O s 101 10.023405 4 C s 159 -9.536260 6 N s 16 -6.741553 1 C py 97 5.703521 4 C s 160 5.328921 6 N px 14 -4.185302 1 C s 161 4.136216 6 N py 74 -3.962650 3 N py Vector 65 Occ=0.000000D+00 E= 3.880230D-01 MO Center= 3.5D-02, -2.7D-01, 8.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.231401 4 C s 16 -9.056437 1 C py 160 -8.126213 6 N px 14 -6.634533 1 C s 188 6.422800 7 N s 159 -5.920228 6 N s 190 5.713260 7 N py 226 5.612734 10 H s 72 -5.501270 3 N s 10 5.412859 1 C s Vector 66 Occ=0.000000D+00 E= 4.035168D-01 MO Center= -6.4D-01, 1.2D+00, -1.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.079715 5 O s 188 -10.089144 7 N s 74 -6.493138 3 N py 161 -5.023845 6 N py 159 4.707016 6 N s 132 -4.304378 5 O py 97 -4.227170 4 C s 101 -3.399380 4 C s 190 -3.281621 7 N py 45 -3.093787 2 O py Vector 67 Occ=0.000000D+00 E= 4.761685D-01 MO Center= -4.6D-01, -3.4D-03, -3.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.904385 6 N s 101 -7.753018 4 C s 216 -6.568780 9 H s 73 -5.490882 3 N px 16 4.951570 1 C py 188 -4.825210 7 N s 130 4.252693 5 O s 14 4.057648 1 C s 12 3.438773 1 C py 43 3.093795 2 O s Vector 68 Occ=0.000000D+00 E= 5.057329D-01 MO Center= -3.8D-02, 3.1D-01, -1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.094766 6 N s 188 -12.899306 7 N s 97 -11.444475 4 C s 101 -9.806343 4 C s 14 7.801759 1 C s 10 7.532686 1 C s 190 -5.376861 7 N py 130 4.332546 5 O s 74 3.898638 3 N py 226 -3.877477 10 H s Vector 69 Occ=0.000000D+00 E= 5.217798D-01 MO Center= -2.5D-01, -6.9D-01, 5.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.606488 6 N s 10 6.092657 1 C s 97 -4.731312 4 C s 188 -4.511032 7 N s 206 -3.385114 8 H s 16 -3.057540 1 C py 130 2.508507 5 O s 43 -2.485839 2 O s 101 2.449533 4 C s 190 -2.412403 7 N py Vector 70 Occ=0.000000D+00 E= 5.368388D-01 MO Center= -1.2D-01, -1.6D-02, -1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.305926 4 C s 159 -4.578251 6 N s 10 3.280680 1 C s 101 3.170610 4 C s 72 -3.024557 3 N s 188 2.062469 7 N s 190 1.627650 7 N py 93 -1.562277 4 C s 11 1.436758 1 C px 184 -1.319395 7 N s Vector 71 Occ=0.000000D+00 E= 5.603782D-01 MO Center= 1.4D-02, -6.8D-01, 3.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 19.224248 1 C s 97 11.935179 4 C s 14 5.972165 1 C s 101 5.444320 4 C s 188 -5.285859 7 N s 6 -4.998340 1 C s 72 -4.820358 3 N s 43 -4.473907 2 O s 73 -4.394975 3 N px 184 -4.171232 7 N s Vector 72 Occ=0.000000D+00 E= 5.793997D-01 MO Center= -3.4D-01, -1.4D+00, 1.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -12.815003 3 N s 10 11.901532 1 C s 14 9.558974 1 C s 68 -6.200880 3 N s 16 5.840701 1 C py 206 5.630426 8 H s 74 4.707076 3 N py 12 4.579555 1 C py 97 4.174359 4 C s 216 3.695940 9 H s Vector 73 Occ=0.000000D+00 E= 6.007989D-01 MO Center= -2.7D-01, 9.1D-02, -1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.469359 7 N s 14 -2.322358 1 C s 10 -2.210481 1 C s 159 -2.159194 6 N s 72 1.886472 3 N s 100 -1.773221 4 C pz 190 1.477910 7 N py 16 -1.435804 1 C py 68 1.428836 3 N s 101 1.430712 4 C s Vector 74 Occ=0.000000D+00 E= 6.078743D-01 MO Center= 5.5D-01, -3.4D-02, 1.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.120129 7 N s 72 8.809061 3 N s 68 6.840626 3 N s 14 -6.606924 1 C s 16 -5.518598 1 C py 99 5.344211 4 C py 159 -5.234653 6 N s 190 5.054123 7 N py 130 -4.999757 5 O s 101 4.658026 4 C s Vector 75 Occ=0.000000D+00 E= 6.293264D-01 MO Center= -1.7D-01, -6.9D-01, 6.8D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.709958 4 C s 10 -3.449977 1 C s 188 3.334062 7 N s 159 -2.842521 6 N s 99 -2.071718 4 C py 160 1.984345 6 N px 43 1.887679 2 O s 155 -1.566813 6 N s 93 -1.492227 4 C s 68 -1.473554 3 N s Vector 76 Occ=0.000000D+00 E= 6.318416D-01 MO Center= -2.1D-02, -3.1D-01, 2.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.325686 4 C s 159 -9.652932 6 N s 188 8.715763 7 N s 10 -7.852033 1 C s 99 -5.648766 4 C py 43 5.436630 2 O s 160 5.095215 6 N px 155 -4.829880 6 N s 93 -4.328118 4 C s 68 -4.222106 3 N s Vector 77 Occ=0.000000D+00 E= 6.598429D-01 MO Center= -2.3D-01, 9.4D-01, -1.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.168315 6 N s 216 7.519438 9 H s 72 -6.405165 3 N s 73 5.931859 3 N px 226 -5.855932 10 H s 102 -5.618258 4 C px 101 -4.741544 4 C s 161 4.560444 6 N py 97 -4.237966 4 C s 98 -4.209847 4 C px Vector 78 Occ=0.000000D+00 E= 6.629256D-01 MO Center= 7.8D-02, -2.5D-01, 4.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.844661 4 C s 11 -6.192896 1 C px 72 -5.600846 3 N s 184 4.974587 7 N s 188 3.108297 7 N s 43 -3.087814 2 O s 93 -2.828727 4 C s 39 -2.706893 2 O s 189 -2.537361 7 N px 98 2.474333 4 C px Vector 79 Occ=0.000000D+00 E= 6.933319D-01 MO Center= -1.8D-01, -5.6D-01, 8.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.407739 4 C pz 26 -0.921234 1 C dxz 97 0.924375 4 C s 159 0.907962 6 N s 72 -0.875094 3 N s 75 -0.796852 3 N pz 162 -0.792564 6 N pz 104 0.775746 4 C pz 213 -0.698770 8 H pz 14 0.615843 1 C s Vector 80 Occ=0.000000D+00 E= 7.228547D-01 MO Center= -5.8D-01, 4.6D-01, -9.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.732808 3 N s 155 -5.586409 6 N s 101 -4.697476 4 C s 73 4.613525 3 N px 12 -4.514951 1 C py 69 3.679767 3 N px 98 3.528542 4 C px 184 -3.469390 7 N s 159 -3.390318 6 N s 10 -3.304210 1 C s Vector 81 Occ=0.000000D+00 E= 7.269577D-01 MO Center= 2.0D-01, 5.6D-01, 4.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 0.916931 4 C dxz 162 0.825212 6 N pz 184 -0.728947 7 N s 159 0.697994 6 N s 97 -0.604838 4 C s 233 -0.582914 10 H pz 223 0.502555 9 H pz 190 -0.418633 7 N py 104 -0.413315 4 C pz 12 0.392037 1 C py Vector 82 Occ=0.000000D+00 E= 7.323044D-01 MO Center= -2.9D-02, -5.7D-01, 7.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.834215 1 C s 101 -9.275877 4 C s 99 -6.465210 4 C py 72 -5.364289 3 N s 184 4.947783 7 N s 130 4.060624 5 O s 16 3.570519 1 C py 12 -3.256054 1 C py 161 3.033627 6 N py 70 -2.872771 3 N py Vector 83 Occ=0.000000D+00 E= 7.348074D-01 MO Center= -2.5D-01, 1.3D+00, -1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.290165 4 C s 101 8.959198 4 C s 130 -7.023961 5 O s 14 -5.439351 1 C s 10 5.074346 1 C s 99 5.036996 4 C py 98 -4.992510 4 C px 16 -4.053653 1 C py 160 -3.776237 6 N px 132 3.526265 5 O py Vector 84 Occ=0.000000D+00 E= 7.739898D-01 MO Center= -5.6D-02, 6.0D-01, -2.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 0.946505 4 C dxz 75 0.770440 3 N pz 155 -0.735564 6 N s 162 -0.732483 6 N pz 71 -0.599292 3 N pz 158 0.496087 6 N pz 154 -0.446943 6 N pz 67 0.429638 3 N pz 98 0.373886 4 C px 97 0.360388 4 C s Vector 85 Occ=0.000000D+00 E= 7.755110D-01 MO Center= 5.9D-01, 4.6D-02, 9.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.363132 6 N s 155 -6.818408 6 N s 101 -5.106752 4 C s 68 -4.638402 3 N s 160 -3.831401 6 N px 11 -3.683348 1 C px 73 -3.441562 3 N px 188 3.407390 7 N s 72 -3.379935 3 N s 98 -2.670659 4 C px Vector 86 Occ=0.000000D+00 E= 8.228774D-01 MO Center= 6.1D-01, 2.0D-01, 1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.513667 4 C s 188 9.984398 7 N s 159 -8.629983 6 N s 10 7.888418 1 C s 43 -6.062990 2 O s 68 -6.051778 3 N s 161 5.362813 6 N py 226 -4.685687 10 H s 160 4.605042 6 N px 156 3.625787 6 N px Vector 87 Occ=0.000000D+00 E= 8.315103D-01 MO Center= 2.7D-01, -1.7D-01, 3.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.323385 7 N s 187 1.209572 7 N pz 162 1.182959 6 N pz 191 -1.105992 7 N pz 159 -1.044963 6 N s 184 -1.020465 7 N s 71 -0.975094 3 N pz 10 0.894988 1 C s 75 0.865589 3 N pz 104 -0.801735 4 C pz Vector 88 Occ=0.000000D+00 E= 8.376037D-01 MO Center= -2.8D-01, -1.7D-02, 8.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.624293 3 N s 72 -10.628456 3 N s 188 8.685151 7 N s 184 -7.172719 7 N s 73 -4.813962 3 N px 155 -4.393080 6 N s 160 -4.056682 6 N px 64 -3.591974 3 N s 226 3.526326 10 H s 130 3.449580 5 O s Vector 89 Occ=0.000000D+00 E= 8.466296D-01 MO Center= 6.8D-01, -4.4D-01, 1.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.915324 6 N s 188 -18.333227 7 N s 14 10.629178 1 C s 101 -9.375350 4 C s 10 9.227005 1 C s 160 -6.856205 6 N px 155 -6.388225 6 N s 73 -4.677608 3 N px 72 -3.927904 3 N s 161 -3.645659 6 N py Vector 90 Occ=0.000000D+00 E= 8.575373D-01 MO Center= 4.5D-01, -2.2D-01, 4.1D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -9.242311 7 N s 159 8.873606 6 N s 101 -5.754923 4 C s 14 4.870096 1 C s 68 4.245838 3 N s 97 -3.897148 4 C s 184 3.411149 7 N s 155 -2.520999 6 N s 10 -2.431029 1 C s 161 -2.233136 6 N py Vector 91 Occ=0.000000D+00 E= 8.629131D-01 MO Center= -2.6D-01, -4.3D-01, 1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.470896 1 C s 188 7.476682 7 N s 101 7.006601 4 C s 68 -6.838835 3 N s 184 -6.798873 7 N s 14 -5.878545 1 C s 73 -5.526330 3 N px 159 -5.056873 6 N s 12 4.407933 1 C py 16 -4.162311 1 C py Vector 92 Occ=0.000000D+00 E= 8.700678D-01 MO Center= -3.2D-01, -9.3D-01, 9.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.099779 1 C dxz 213 -0.735886 8 H pz 71 -0.660134 3 N pz 191 0.575792 7 N pz 162 -0.561626 6 N pz 17 -0.541663 1 C pz 223 0.528762 9 H pz 187 -0.482281 7 N pz 104 0.415651 4 C pz 158 0.382006 6 N pz Vector 93 Occ=0.000000D+00 E= 9.229777D-01 MO Center= 1.8D-01, -4.4D-01, 1.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 14.279225 6 N s 159 -10.521042 6 N s 101 9.036729 4 C s 16 -7.570680 1 C py 14 -7.404341 1 C s 43 -7.421784 2 O s 188 6.016617 7 N s 97 -5.907525 4 C s 184 -5.449016 7 N s 72 5.082980 3 N s Vector 94 Occ=0.000000D+00 E= 9.498923D-01 MO Center= -4.1D-01, -1.1D-01, -4.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.406860 7 N s 10 -9.257931 1 C s 11 -6.997528 1 C px 155 -6.441908 6 N s 68 6.082073 3 N s 12 -5.788103 1 C py 43 -5.687012 2 O s 188 -4.724717 7 N s 185 -4.362964 7 N px 97 -4.263999 4 C s Vector 95 Occ=0.000000D+00 E= 9.554063D-01 MO Center= 3.2D-01, -2.1D-01, 1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.623537 6 N s 188 -2.588022 7 N s 184 2.216183 7 N s 155 -1.489968 6 N s 158 -1.450167 6 N pz 71 1.415049 3 N pz 187 1.393162 7 N pz 161 -1.075743 6 N py 130 1.008643 5 O s 99 -0.935677 4 C py Vector 96 Occ=0.000000D+00 E= 9.707125D-01 MO Center= 6.5D-01, -1.3D-01, 1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.016388 6 N s 188 -17.946367 7 N s 155 -10.798632 6 N s 10 7.968321 1 C s 99 -7.750179 4 C py 14 7.356449 1 C s 101 -6.871428 4 C s 190 -6.710507 7 N py 130 6.517511 5 O s 68 -6.071378 3 N s Vector 97 Occ=0.000000D+00 E= 1.008076D+00 MO Center= -3.4D-01, -7.8D-01, 5.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.388838 7 N s 10 7.141268 1 C s 69 -5.609887 3 N px 97 5.251848 4 C s 68 -4.446302 3 N s 99 -4.098977 4 C py 39 -3.423581 2 O s 159 -3.227438 6 N s 155 -3.201667 6 N s 11 3.071021 1 C px Vector 98 Occ=0.000000D+00 E= 1.031223D+00 MO Center= -3.7D-02, 2.1D-01, 1.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.348150 1 C dyz 71 -1.185946 3 N pz 158 -1.113529 6 N pz 115 0.817916 4 C dyz 100 0.650039 4 C pz 156 0.579591 6 N px 187 0.571849 7 N pz 13 0.554230 1 C pz 223 0.474385 9 H pz 191 -0.457811 7 N pz Vector 99 Occ=0.000000D+00 E= 1.064029D+00 MO Center= 2.1D-02, 1.4D-01, 2.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.528812 2 O s 101 -5.295097 4 C s 126 -4.624968 5 O s 97 -4.569563 4 C s 99 4.527026 4 C py 39 -4.334075 2 O s 16 3.453266 1 C py 155 3.162170 6 N s 93 3.143788 4 C s 14 3.051132 1 C s Vector 100 Occ=0.000000D+00 E= 1.071678D+00 MO Center= -9.4D-02, 4.9D-01, -4.8D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.983057 5 O s 99 -5.782356 4 C py 43 5.427006 2 O s 188 -3.248690 7 N s 126 3.215077 5 O s 128 -3.015982 5 O py 160 2.731939 6 N px 68 -2.662952 3 N s 12 2.539789 1 C py 226 -2.421401 10 H s Vector 101 Occ=0.000000D+00 E= 1.092674D+00 MO Center= -4.6D-01, -5.0D-03, 8.5D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.314360 7 N s 188 3.540966 7 N s 159 -3.042589 6 N s 11 -2.664733 1 C px 101 2.310363 4 C s 156 2.239663 6 N px 97 2.090291 4 C s 68 -1.916536 3 N s 185 -1.840628 7 N px 43 -1.816746 2 O s Vector 102 Occ=0.000000D+00 E= 1.099063D+00 MO Center= -6.1D-01, -5.4D-01, -4.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.813286 7 N s 184 7.899919 7 N s 159 -7.255129 6 N s 101 7.192282 4 C s 43 -5.328983 2 O s 11 -5.274039 1 C px 14 -5.243361 1 C s 16 -4.820446 1 C py 68 -4.619487 3 N s 97 4.539779 4 C s Vector 103 Occ=0.000000D+00 E= 1.113134D+00 MO Center= -5.2D-01, -5.1D-01, 8.9D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.915044 7 N s 10 -6.904570 1 C s 101 -5.530280 4 C s 14 4.574244 1 C s 97 4.523424 4 C s 69 4.482670 3 N px 16 4.014109 1 C py 188 -3.302512 7 N s 103 2.840146 4 C py 185 -2.714207 7 N px Vector 104 Occ=0.000000D+00 E= 1.152070D+00 MO Center= -7.5D-01, -1.3D+00, 7.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.857932 2 O pz 71 1.372167 3 N pz 17 1.213576 1 C pz 46 -1.159597 2 O pz 115 0.963461 4 C dyz 100 -0.796443 4 C pz 26 0.786741 1 C dxz 38 -0.633104 2 O pz 184 0.634866 7 N s 133 0.580602 5 O pz Vector 105 Occ=0.000000D+00 E= 1.181908D+00 MO Center= -4.8D-01, 7.1D-01, -8.9D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.260917 2 O s 184 -6.494535 7 N s 11 4.679389 1 C px 126 4.223467 5 O s 130 -3.664754 5 O s 12 3.280040 1 C py 155 2.234200 6 N s 14 2.213748 1 C s 72 2.197916 3 N s 226 -2.061103 10 H s Vector 106 Occ=0.000000D+00 E= 1.201182D+00 MO Center= -3.6D-01, -1.3D-01, -5.5D-03, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.331231 4 C s 68 -12.958586 3 N s 155 -8.864016 6 N s 184 8.255373 7 N s 11 -6.568614 1 C px 99 -5.679241 4 C py 72 -5.551495 3 N s 69 -4.966519 3 N px 156 4.351709 6 N px 12 3.333959 1 C py Vector 107 Occ=0.000000D+00 E= 1.218464D+00 MO Center= -1.5D-01, 1.3D+00, 2.2D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.128624 1 C s 68 -1.968393 3 N s 157 -1.950017 6 N py 97 1.881508 4 C s 184 -1.831628 7 N s 129 1.478321 5 O pz 12 1.413651 1 C py 6 -1.367844 1 C s 74 1.277134 3 N py 29 -1.190917 1 C dzz Vector 108 Occ=0.000000D+00 E= 1.224020D+00 MO Center= -1.0D-01, 7.9D-01, -1.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.228958 1 C s 68 -3.211921 3 N s 157 -2.297150 6 N py 188 -2.225810 7 N s 97 2.137276 4 C s 6 -2.032747 1 C s 29 -1.995270 1 C dzz 12 1.969632 1 C py 74 1.922379 3 N py 14 1.889400 1 C s Vector 109 Occ=0.000000D+00 E= 1.249036D+00 MO Center= 1.3D-01, 1.2D+00, -3.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.868465 7 N s 157 -2.503655 6 N py 101 2.414806 4 C s 14 -2.363543 1 C s 184 -2.251495 7 N s 126 -2.190325 5 O s 68 2.012489 3 N s 97 1.996510 4 C s 99 1.761653 4 C py 39 1.632874 2 O s Vector 110 Occ=0.000000D+00 E= 1.257290D+00 MO Center= 8.1D-03, 8.5D-01, -6.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.456565 4 C s 101 2.756473 4 C s 10 2.369504 1 C s 72 -2.348141 3 N s 157 -2.310481 6 N py 126 -2.238433 5 O s 188 2.226147 7 N s 127 -1.723227 5 O px 39 1.680157 2 O s 14 -1.604510 1 C s Vector 111 Occ=0.000000D+00 E= 1.307364D+00 MO Center= -5.5D-01, -9.5D-02, -2.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.809697 2 O s 126 -9.592299 5 O s 159 -9.034955 6 N s 12 8.061912 1 C py 97 7.906480 4 C s 188 7.469709 7 N s 184 -6.996050 7 N s 10 -5.982477 1 C s 11 6.010411 1 C px 155 5.460258 6 N s Vector 112 Occ=0.000000D+00 E= 1.331809D+00 MO Center= -5.3D-02, -9.4D-02, 6.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.505034 1 C s 97 -12.563625 4 C s 12 8.946921 1 C py 159 8.598493 6 N s 188 -7.700114 7 N s 39 6.692417 2 O s 68 -6.359253 3 N s 70 5.000768 3 N py 72 -4.609916 3 N s 157 4.453694 6 N py Vector 113 Occ=0.000000D+00 E= 1.367278D+00 MO Center= 9.3D-02, 3.9D-02, 1.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.134248 7 N s 157 3.726690 6 N py 12 -3.134272 1 C py 98 -2.941316 4 C px 70 -2.853162 3 N py 97 2.361077 4 C s 99 -2.365921 4 C py 43 -2.275457 2 O s 126 2.121806 5 O s 10 2.065907 1 C s Vector 114 Occ=0.000000D+00 E= 1.373593D+00 MO Center= 2.5D-01, 2.9D-02, 8.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.170248 7 N s 157 6.013840 6 N py 98 -4.498129 4 C px 10 4.414808 1 C s 12 -4.133195 1 C py 126 3.524198 5 O s 159 3.530624 6 N s 99 -3.377083 4 C py 70 -3.176333 3 N py 43 -2.953482 2 O s Vector 115 Occ=0.000000D+00 E= 1.416771D+00 MO Center= -2.3D-01, -1.5D+00, 1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.078947 1 C s 39 6.851604 2 O s 97 5.929754 4 C s 6 -4.742056 1 C s 11 4.178335 1 C px 184 -4.198874 7 N s 101 3.822702 4 C s 27 -3.772664 1 C dyy 24 -3.319000 1 C dxx 29 -2.994361 1 C dzz Vector 116 Occ=0.000000D+00 E= 1.436454D+00 MO Center= -2.7D-01, -1.3D-01, -3.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.172525 4 C s 184 -2.494952 7 N s 155 2.283216 6 N s 99 2.004667 4 C py 39 1.718376 2 O s 86 1.726297 3 N dyz 10 1.686441 1 C s 68 1.642895 3 N s 101 1.611821 4 C s 126 -1.459923 5 O s Vector 117 Occ=0.000000D+00 E= 1.438167D+00 MO Center= 2.2D-01, 6.1D-01, -1.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 11.949211 4 C py 10 10.857415 1 C s 126 -10.076780 5 O s 97 7.184989 4 C s 155 6.309190 6 N s 68 6.272868 3 N s 130 -6.269133 5 O s 69 4.691784 3 N px 184 -3.787664 7 N s 43 -3.742685 2 O s Vector 118 Occ=0.000000D+00 E= 1.447801D+00 MO Center= -8.4D-01, 3.6D-01, -8.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 -6.384867 9 H s 10 6.289990 1 C s 73 -4.594591 3 N px 226 4.254635 10 H s 72 3.809002 3 N s 68 3.158547 3 N s 160 -3.156752 6 N px 98 3.021469 4 C px 159 -2.799801 6 N s 221 -2.641080 9 H px Vector 119 Occ=0.000000D+00 E= 1.509035D+00 MO Center= -2.5D-01, 3.5D-01, -2.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.127219 5 O s 184 8.426827 7 N s 155 -7.814648 6 N s 99 -7.670386 4 C py 159 -6.133463 6 N s 157 3.308089 6 N py 12 -3.246908 1 C py 98 3.107776 4 C px 11 -2.800459 1 C px 128 -2.696001 5 O py Vector 120 Occ=0.000000D+00 E= 1.528031D+00 MO Center= 3.5D-02, -1.4D-01, 6.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.206669 4 C s 156 -4.650795 6 N px 101 4.109114 4 C s 10 3.972664 1 C s 93 -3.876489 4 C s 98 -3.711766 4 C px 72 -3.525847 3 N s 111 -3.127655 4 C dxx 114 -3.140335 4 C dyy 130 -3.052199 5 O s Vector 121 Occ=0.000000D+00 E= 1.561626D+00 MO Center= -1.3D-01, 5.4D-01, 2.1D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.314769 6 N s 126 6.841287 5 O s 101 6.176867 4 C s 70 6.099715 3 N py 97 5.245349 4 C s 188 5.224173 7 N s 93 -4.945406 4 C s 11 -4.788043 1 C px 39 -4.344962 2 O s 111 -4.086617 4 C dxx Vector 122 Occ=0.000000D+00 E= 1.570517D+00 MO Center= -3.8D-01, 3.2D-01, -5.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.628301 6 N s 126 3.403934 5 O s 70 2.804361 3 N py 188 2.784769 7 N s 97 2.625101 4 C s 101 2.394615 4 C s 99 -2.295139 4 C py 14 -2.228565 1 C s 98 2.092924 4 C px 10 -2.053925 1 C s Vector 123 Occ=0.000000D+00 E= 1.580253D+00 MO Center= -9.9D-02, -3.5D-01, 8.5D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.978572 4 C s 68 -11.327839 3 N s 10 9.892241 1 C s 99 -9.573191 4 C py 72 -9.062343 3 N s 69 -7.309225 3 N px 155 -6.818985 6 N s 156 5.907408 6 N px 126 4.844871 5 O s 14 4.797663 1 C s Vector 124 Occ=0.000000D+00 E= 1.587064D+00 MO Center= 8.8D-02, -2.4D-01, 7.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.236609 4 C s 10 6.049130 1 C s 68 -5.604034 3 N s 72 -4.525924 3 N s 99 -3.783559 4 C py 69 -3.437660 3 N px 14 2.616951 1 C s 73 -1.973938 3 N px 24 -1.882048 1 C dxx 156 1.879282 6 N px Vector 125 Occ=0.000000D+00 E= 1.598886D+00 MO Center= 2.5D-01, 3.9D-01, -9.1D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.152287 4 C s 99 -8.728393 4 C py 126 7.910250 5 O s 155 -7.405284 6 N s 156 7.422490 6 N px 188 6.833728 7 N s 159 -6.762476 6 N s 10 -5.765315 1 C s 225 -5.386904 10 H s 160 5.217379 6 N px Vector 126 Occ=0.000000D+00 E= 1.647218D+00 MO Center= 7.9D-02, -1.8D-02, 5.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.912904 3 N s 155 -6.431570 6 N s 184 -5.660411 7 N s 69 4.882390 3 N px 156 4.161384 6 N px 11 4.038276 1 C px 126 -3.366791 5 O s 101 -3.333776 4 C s 215 2.923412 9 H s 10 -2.873718 1 C s Vector 127 Occ=0.000000D+00 E= 1.716668D+00 MO Center= 6.4D-01, 1.1D-01, 1.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 1.584373 7 N dyz 173 1.490183 6 N dyz 171 1.378999 6 N dxz 187 1.273146 7 N pz 158 -1.027388 6 N pz 155 1.018256 6 N s 200 -0.855243 7 N dxz 99 0.790190 4 C py 97 -0.651159 4 C s 13 -0.647502 1 C pz Vector 128 Occ=0.000000D+00 E= 1.747709D+00 MO Center= -1.4D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.442488 3 N s 12 -6.535551 1 C py 69 5.722347 3 N px 10 -4.357512 1 C s 39 -4.230319 2 O s 184 4.005832 7 N s 72 3.707671 3 N s 156 -3.482651 6 N px 155 3.218939 6 N s 97 -3.114528 4 C s Vector 129 Occ=0.000000D+00 E= 1.828047D+00 MO Center= 1.5D-01, 2.8D-01, 3.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.426289 3 N s 97 -8.022383 4 C s 10 -5.102267 1 C s 159 4.587352 6 N s 70 -3.307324 3 N py 98 -3.046986 4 C px 155 3.019269 6 N s 184 2.885635 7 N s 188 -2.678446 7 N s 69 2.591901 3 N px Vector 130 Occ=0.000000D+00 E= 1.849487D+00 MO Center= -5.0D-01, -2.4D-01, -1.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.248566 4 C s 55 1.211214 2 O dxz 113 -1.207351 4 C dxz 142 1.072557 5 O dxz 68 -0.869310 3 N s 155 -0.854497 6 N s 57 -0.753550 2 O dyz 26 -0.726627 1 C dxz 71 -0.697683 3 N pz 173 0.606873 6 N dyz Vector 131 Occ=0.000000D+00 E= 1.885457D+00 MO Center= -2.8D-02, 5.0D-02, 2.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.865698 7 N s 10 -9.815880 1 C s 68 6.923848 3 N s 14 -5.935907 1 C s 69 5.315194 3 N px 101 4.884049 4 C s 11 -4.799071 1 C px 12 -4.081641 1 C py 97 -4.038460 4 C s 72 3.995081 3 N s Vector 132 Occ=0.000000D+00 E= 1.942084D+00 MO Center= 4.1D-01, -5.6D-01, 1.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.467334 7 N s 155 -9.356758 6 N s 186 6.370085 7 N py 157 5.551815 6 N py 10 -5.395181 1 C s 99 -4.399011 4 C py 97 4.021478 4 C s 180 -3.786077 7 N s 188 -3.729951 7 N s 12 -3.669476 1 C py Vector 133 Occ=0.000000D+00 E= 1.960563D+00 MO Center= -1.0D-01, 1.4D-01, 1.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.218953 3 N s 155 5.451203 6 N s 87 -2.801389 3 N dzz 12 -2.640932 1 C py 72 -2.598957 3 N s 97 -2.487718 4 C s 215 -2.247808 9 H s 64 -2.190226 3 N s 184 2.044033 7 N s 24 -2.021974 1 C dxx Vector 134 Occ=0.000000D+00 E= 2.012523D+00 MO Center= 2.3D-01, -6.5D-02, 7.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -10.957019 7 N s 155 10.045403 6 N s 11 5.595254 1 C px 185 4.748149 7 N px 68 3.979337 3 N s 98 -3.080163 4 C px 156 -3.027398 6 N px 97 -2.400925 4 C s 188 -2.402527 7 N s 10 2.252911 1 C s Vector 135 Occ=0.000000D+00 E= 2.021617D+00 MO Center= -1.6D-01, -9.8D-02, 3.9D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.727442 7 N s 155 -1.938049 6 N s 113 1.724420 4 C dxz 26 -1.510724 1 C dxz 86 1.451544 3 N dyz 173 -1.128491 6 N dyz 28 1.110679 1 C dyz 55 1.090181 2 O dxz 202 -1.085156 7 N dyz 142 -0.931459 5 O dxz Vector 136 Occ=0.000000D+00 E= 2.043269D+00 MO Center= 3.0D-01, 9.2D-02, 7.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.488090 6 N s 159 -13.372236 6 N s 188 7.825434 7 N s 68 -6.708922 3 N s 101 5.399825 4 C s 72 5.157001 3 N s 14 -4.179352 1 C s 160 4.077942 6 N px 225 -4.018673 10 H s 73 3.808576 3 N px Vector 137 Occ=0.000000D+00 E= 2.048571D+00 MO Center= -4.6D-01, -9.4D-01, 4.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.265613 6 N s 159 -5.090968 6 N s 188 3.148674 7 N s 68 -2.765021 3 N s 28 2.134847 1 C dyz 160 1.932580 6 N px 101 1.887778 4 C s 57 1.656343 2 O dyz 72 1.631171 3 N s 161 1.583519 6 N py Vector 138 Occ=0.000000D+00 E= 2.115685D+00 MO Center= 1.4D-01, -4.2D-01, 9.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.944634 3 N s 10 -4.791742 1 C s 99 3.773911 4 C py 157 -3.304431 6 N py 186 -3.025306 7 N py 155 2.940364 6 N s 159 -2.945400 6 N s 201 -2.697064 7 N dyy 184 2.578083 7 N s 185 -2.556496 7 N px Vector 139 Occ=0.000000D+00 E= 2.142392D+00 MO Center= 8.9D-03, 1.1D-01, 2.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.861123 9 H s 72 5.991588 3 N s 39 -5.295770 2 O s 159 5.123423 6 N s 188 -4.884548 7 N s 225 4.817236 10 H s 114 4.711884 4 C dyy 184 4.091460 7 N s 126 -3.997881 5 O s 82 -3.814477 3 N dxx Vector 140 Occ=0.000000D+00 E= 2.175193D+00 MO Center= -2.4D-01, -5.2D-01, 6.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.829237 2 O s 184 5.147978 7 N s 205 -4.596091 8 H s 114 4.265328 4 C dyy 68 3.488112 3 N s 225 3.325916 10 H s 40 3.293437 2 O px 27 -3.095055 1 C dyy 25 -2.893952 1 C dxy 155 -2.669503 6 N s Vector 141 Occ=0.000000D+00 E= 2.209257D+00 MO Center= 2.1D-01, -7.7D-01, 1.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.015770 7 N s 188 -8.218854 7 N s 155 -6.458596 6 N s 159 4.273026 6 N s 25 3.946438 1 C dxy 68 -3.916137 3 N s 180 -3.712340 7 N s 14 3.537228 1 C s 203 -3.056761 7 N dzz 198 -2.951132 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.226711D+00 MO Center= -1.5D-01, 1.5D+00, -1.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 2.775885 4 C dyz 144 2.058875 5 O dyz 129 -1.338930 5 O pz 184 -0.956636 7 N s 171 -0.940845 6 N dxz 26 0.724304 1 C dxz 158 0.689352 6 N pz 28 0.659862 1 C dyz 114 0.652305 4 C dyy 173 -0.638284 6 N dyz Vector 143 Occ=0.000000D+00 E= 2.245372D+00 MO Center= 3.6D-01, -1.6D-01, 9.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.738541 7 N s 184 -5.189163 7 N s 14 -3.132789 1 C s 215 3.125168 9 H s 130 -2.717404 5 O s 12 -2.587035 1 C py 43 -2.558199 2 O s 225 2.507436 10 H s 159 -2.374311 6 N s 99 2.352624 4 C py Vector 144 Occ=0.000000D+00 E= 2.389954D+00 MO Center= 1.5D-01, 4.8D-01, 1.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.571027 6 N s 155 -5.493784 6 N s 188 -5.396438 7 N s 39 -4.920615 2 O s 225 -4.319529 10 H s 169 3.910575 6 N dxx 72 -3.861104 3 N s 112 3.877847 4 C dxy 10 3.583800 1 C s 151 3.524994 6 N s Vector 145 Occ=0.000000D+00 E= 2.401444D+00 MO Center= -4.7D-01, -1.0D+00, 7.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 5.273534 8 H s 215 -4.674546 9 H s 155 -3.579661 6 N s 68 -3.335482 3 N s 69 -3.318965 3 N px 82 3.294645 3 N dxx 39 -3.128924 2 O s 159 3.041132 6 N s 41 2.616503 2 O py 70 2.627573 3 N py Vector 146 Occ=0.000000D+00 E= 2.548925D+00 MO Center= -2.4D-01, -9.6D-01, 1.0D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.659151 2 O s 225 -4.115911 10 H s 12 3.934900 1 C py 41 3.324301 2 O py 156 2.857745 6 N px 157 2.676690 6 N py 11 2.501957 1 C px 6 -2.452931 1 C s 27 -2.385517 1 C dyy 40 2.390254 2 O px Vector 147 Occ=0.000000D+00 E= 2.597324D+00 MO Center= -4.2D-01, -1.2D+00, 9.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.121175 2 O s 25 -4.162085 1 C dxy 12 3.085633 1 C py 14 2.192366 1 C s 184 2.183012 7 N s 205 -2.185605 8 H s 41 2.052991 2 O py 24 -1.978635 1 C dxx 68 -1.781864 3 N s 6 -1.697735 1 C s Vector 148 Occ=0.000000D+00 E= 2.669005D+00 MO Center= 4.6D-02, 1.2D+00, -7.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.079688 4 C dxy 159 -3.761235 6 N s 188 2.998201 7 N s 25 2.937176 1 C dxy 126 2.659193 5 O s 14 -2.315199 1 C s 101 2.270250 4 C s 155 2.225196 6 N s 39 -2.144940 2 O s 172 -1.883633 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.714984D+00 MO Center= -2.5D-01, 1.9D+00, -1.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.044292 5 O s 99 -7.403037 4 C py 128 -6.224590 5 O py 39 -6.081859 2 O s 184 5.060854 7 N s 93 -4.640772 4 C s 12 -4.574932 1 C py 155 -4.450360 6 N s 114 -4.129195 4 C dyy 97 -3.433890 4 C s Vector 150 Occ=0.000000D+00 E= 2.808209D+00 MO Center= -6.4D-01, -1.8D+00, 1.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.603399 4 C s 68 -4.482042 3 N s 14 -4.400704 1 C s 16 -4.227860 1 C py 39 3.492211 2 O s 43 -3.445769 2 O s 10 2.932982 1 C s 188 2.926257 7 N s 72 2.423061 3 N s 159 -2.410214 6 N s Vector 151 Occ=0.000000D+00 E= 2.883948D+00 MO Center= -2.4D-01, -5.1D-01, 5.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.656792 1 C pz 5 -1.173021 1 C pz 96 0.813260 4 C pz 68 0.582889 3 N s 92 -0.582095 4 C pz 13 -0.565954 1 C pz 97 -0.540101 4 C s 84 -0.524209 3 N dxz 160 -0.500083 6 N px 75 0.497568 3 N pz Vector 152 Occ=0.000000D+00 E= 2.909118D+00 MO Center= -1.9D-01, 7.1D-01, -6.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.679185 4 C pz 92 -1.142442 4 C pz 9 -0.850444 1 C pz 100 -0.755426 4 C pz 144 0.609051 5 O dyz 5 0.578194 1 C pz 115 0.485794 4 C dyz 129 -0.413143 5 O pz 13 0.410034 1 C pz 57 0.398420 2 O dyz Vector 153 Occ=0.000000D+00 E= 3.089791D+00 MO Center= 2.2D-02, 5.2D-01, -7.4D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.333423 7 N s 69 5.113840 3 N px 215 5.011620 9 H s 225 -4.785291 10 H s 156 4.115042 6 N px 159 -4.065928 6 N s 188 2.662800 7 N s 11 -2.560687 1 C px 72 2.402656 3 N s 14 -2.226306 1 C s Vector 154 Occ=0.000000D+00 E= 3.197546D+00 MO Center= -5.7D-01, 6.0D-01, -1.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.448793 5 O s 39 5.301990 2 O s 43 -3.230800 2 O s 99 -2.215822 4 C py 143 -2.195394 5 O dyy 140 -2.061260 5 O dxx 145 -2.047960 5 O dzz 130 -1.855488 5 O s 184 -1.838169 7 N s 155 -1.742295 6 N s Vector 155 Occ=0.000000D+00 E= 3.232220D+00 MO Center= -6.3D-01, -1.8D-01, -3.8D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.459489 5 O s 39 -7.187848 2 O s 12 -3.221976 1 C py 184 2.924878 7 N s 99 -2.674007 4 C py 159 2.303686 6 N s 155 -2.095444 6 N s 188 -2.104477 7 N s 53 2.018542 2 O dxx 56 1.880452 2 O dyy Vector 156 Occ=0.000000D+00 E= 3.249100D+00 MO Center= -1.8D-01, -3.3D-01, 4.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.764311 5 O s 20 1.556108 1 C dxz 39 -1.498526 2 O s 26 -0.994758 1 C dxz 99 -0.979108 4 C py 155 -0.799542 6 N s 184 0.793655 7 N s 107 -0.694190 4 C dxz 109 -0.645438 4 C dyz 68 -0.544984 3 N s Vector 157 Occ=0.000000D+00 E= 3.272771D+00 MO Center= -2.5D-01, 5.7D-02, 5.2D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.696946 2 O s 184 -2.467356 7 N s 126 -2.330231 5 O s 99 2.079689 4 C py 155 1.976333 6 N s 72 1.787825 3 N s 69 1.719578 3 N px 114 -1.466786 4 C dyy 22 -1.338889 1 C dyz 68 1.330683 3 N s Vector 158 Occ=0.000000D+00 E= 3.294255D+00 MO Center= -1.3D-01, 5.8D-01, -3.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.121441 7 N s 99 -4.590984 4 C py 126 4.241586 5 O s 72 -4.123578 3 N s 155 -4.021005 6 N s 39 -3.805008 2 O s 69 -3.636629 3 N px 68 -3.583580 3 N s 156 3.099473 6 N px 114 3.029259 4 C dyy Vector 159 Occ=0.000000D+00 E= 3.325469D+00 MO Center= -2.0D-01, 4.7D-01, -4.7D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.251963 7 N s 99 -1.672051 4 C py 155 -1.575695 6 N s 126 1.490841 5 O s 107 1.353895 4 C dxz 72 -1.209008 3 N s 68 -1.189255 3 N s 113 -1.181484 4 C dxz 157 1.170475 6 N py 39 -1.137774 2 O s Vector 160 Occ=0.000000D+00 E= 3.401063D+00 MO Center= -2.9D-01, 4.3D-01, -4.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.359591 4 C s 68 -3.938960 3 N s 155 -3.402270 6 N s 99 -3.322045 4 C py 184 3.147270 7 N s 10 -2.401717 1 C s 11 -2.072785 1 C px 130 1.575371 5 O s 159 -1.503930 6 N s 95 1.489015 4 C py Vector 161 Occ=0.000000D+00 E= 3.440817D+00 MO Center= -1.6D-01, 5.0D-01, -3.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.525916 4 C dyz 115 -1.270154 4 C dyz 28 -1.024956 1 C dyz 22 1.002593 1 C dyz 26 -0.786444 1 C dxz 10 -0.740992 1 C s 184 0.616517 7 N s 20 0.604437 1 C dxz 97 -0.558389 4 C s 126 0.441516 5 O s Vector 162 Occ=0.000000D+00 E= 3.449268D+00 MO Center= -1.2D-01, -9.2D-02, 2.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.415500 7 N s 10 4.086242 1 C s 126 -3.599144 5 O s 155 3.026083 6 N s 159 -2.044786 6 N s 11 1.924569 1 C px 39 1.898393 2 O s 99 1.733727 4 C py 12 1.674999 1 C py 101 1.648020 4 C s Vector 163 Occ=0.000000D+00 E= 3.465553D+00 MO Center= -2.7D-01, 2.0D-01, -2.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -3.580490 6 N s 97 3.310915 4 C s 156 2.537436 6 N px 10 2.196758 1 C s 225 -1.736128 10 H s 112 -1.707894 4 C dxy 98 1.672806 4 C px 39 1.601977 2 O s 25 -1.473111 1 C dxy 72 -1.438948 3 N s Vector 164 Occ=0.000000D+00 E= 3.531627D+00 MO Center= -2.2D-01, 4.9D-01, -4.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.793088 3 N s 97 -2.691826 4 C s 112 -2.454241 4 C dxy 69 2.351655 3 N px 94 2.186299 4 C px 98 2.058054 4 C px 99 2.003224 4 C py 70 1.728657 3 N py 27 -1.562802 1 C dyy 39 1.371817 2 O s Vector 165 Occ=0.000000D+00 E= 3.572697D+00 MO Center= 3.5D-03, 1.4D-01, 2.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.093509 3 N s 155 3.822753 6 N s 69 3.413719 3 N px 10 -3.121537 1 C s 68 2.940578 3 N s 215 2.882613 9 H s 126 -2.680018 5 O s 99 2.408592 4 C py 112 -2.234751 4 C dxy 184 -1.959188 7 N s Vector 166 Occ=0.000000D+00 E= 3.620564D+00 MO Center= -1.7D-01, -3.2D-01, 4.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.240640 1 C s 97 -3.398163 4 C s 70 2.945819 3 N py 99 2.245232 4 C py 215 2.104093 9 H s 69 1.742244 3 N px 184 1.729433 7 N s 7 -1.569303 1 C px 72 1.468712 3 N s 29 -1.392636 1 C dzz Vector 167 Occ=0.000000D+00 E= 3.662491D+00 MO Center= 2.1D-01, 8.6D-02, 6.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.233221 2 O s 184 -3.737650 7 N s 159 3.179751 6 N s 188 -2.808685 7 N s 10 2.689942 1 C s 25 -2.681124 1 C dxy 126 -2.640697 5 O s 155 2.620721 6 N s 12 2.517872 1 C py 185 1.787327 7 N px Vector 168 Occ=0.000000D+00 E= 3.678500D+00 MO Center= -5.1D-02, -6.8D-02, 1.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.002562 7 N s 10 4.856237 1 C s 159 4.147187 6 N s 39 3.845316 2 O s 188 -3.712116 7 N s 126 -3.544650 5 O s 155 3.099715 6 N s 12 2.969962 1 C py 25 -2.520995 1 C dxy 185 2.166657 7 N px Vector 169 Occ=0.000000D+00 E= 3.704721D+00 MO Center= -2.1D-01, -3.3D-02, -3.3D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.411920 2 O s 10 -2.957167 1 C s 8 2.065746 1 C py 25 -1.929228 1 C dxy 97 -1.890693 4 C s 126 1.781305 5 O s 68 -1.619603 3 N s 215 1.624040 9 H s 95 -1.484854 4 C py 73 1.402605 3 N px Vector 170 Occ=0.000000D+00 E= 3.756247D+00 MO Center= -2.7D-01, -2.6D+00, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.210553 8 H pz 213 -0.710247 8 H pz 26 0.618546 1 C dxz 17 -0.317794 1 C pz 46 0.312882 2 O pz 191 0.310544 7 N pz 57 0.303515 2 O dyz 28 -0.288828 1 C dyz 20 -0.268274 1 C dxz 55 -0.261262 2 O dxz Vector 171 Occ=0.000000D+00 E= 3.784921D+00 MO Center= -4.7D-01, 3.7D-01, -6.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.847234 3 N s 115 -0.829080 4 C dyz 220 -0.813917 9 H pz 10 0.807506 1 C s 69 -0.660586 3 N px 67 -0.652189 3 N pz 184 -0.625276 7 N s 12 0.614888 1 C py 154 -0.598291 6 N pz 39 0.585899 2 O s Vector 172 Occ=0.000000D+00 E= 3.835481D+00 MO Center= -1.0D-01, -2.3D-02, 1.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.205690 3 N s 97 -5.547116 4 C s 99 5.330770 4 C py 155 4.798142 6 N s 69 4.642969 3 N px 126 -4.554921 5 O s 10 -4.183894 1 C s 72 3.773152 3 N s 156 -2.903615 6 N px 12 -2.537979 1 C py Vector 173 Occ=0.000000D+00 E= 3.931041D+00 MO Center= 3.2D-01, 3.7D-01, 2.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.638775 7 N s 97 3.024783 4 C s 39 -2.711562 2 O s 10 -2.104305 1 C s 12 -2.108941 1 C py 188 2.023069 7 N s 111 -1.894299 4 C dxx 226 -1.752907 10 H s 93 -1.713672 4 C s 112 -1.675310 4 C dxy Vector 174 Occ=0.000000D+00 E= 3.955331D+00 MO Center= 1.0D+00, -4.2D-02, 1.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.454511 4 C s 183 -1.082488 7 N pz 184 1.040831 7 N s 99 -1.012435 4 C py 155 -0.899652 6 N s 179 0.860845 7 N pz 156 0.849041 6 N px 126 0.808646 5 O s 157 0.762030 6 N py 225 -0.694064 10 H s Vector 175 Occ=0.000000D+00 E= 4.036192D+00 MO Center= -3.6D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.714547 3 N s 184 -3.146574 7 N s 155 2.984509 6 N s 99 2.319928 4 C py 11 2.055885 1 C px 12 -2.064227 1 C py 70 -1.956675 3 N py 69 1.839907 3 N px 188 -1.829857 7 N s 97 -1.648397 4 C s Vector 176 Occ=0.000000D+00 E= 4.051933D+00 MO Center= -9.3D-01, 9.1D-02, -8.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.341880 3 N pz 67 1.244618 3 N pz 63 -0.974766 3 N pz 220 -0.676853 9 H pz 183 0.582749 7 N pz 223 0.509841 9 H pz 13 0.469572 1 C pz 187 -0.459290 7 N pz 179 -0.445893 7 N pz 115 -0.389833 4 C dyz Vector 177 Occ=0.000000D+00 E= 4.065330D+00 MO Center= 7.8D-02, -1.2D-01, 4.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.784216 1 C dxy 39 -2.003427 2 O s 226 -1.766333 10 H s 216 1.666493 9 H s 73 1.394991 3 N px 156 1.308950 6 N px 160 1.285576 6 N px 10 1.202326 1 C s 14 1.104807 1 C s 184 0.994739 7 N s Vector 178 Occ=0.000000D+00 E= 4.101541D+00 MO Center= 8.1D-01, 1.6D-01, 1.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.179813 3 N s 158 -1.184113 6 N pz 154 1.125100 6 N pz 155 1.016293 6 N s 183 -0.872499 7 N pz 150 -0.864370 6 N pz 97 -0.826100 4 C s 156 -0.811186 6 N px 99 0.788994 4 C py 12 -0.772733 1 C py Vector 179 Occ=0.000000D+00 E= 4.124109D+00 MO Center= 3.3D-01, 1.5D-01, 4.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.304116 7 N s 157 2.935800 6 N py 39 -2.500415 2 O s 98 -2.237259 4 C px 12 -2.110063 1 C py 70 -1.768794 3 N py 25 1.659857 1 C dxy 186 1.560671 7 N py 82 -1.242465 3 N dxx 188 1.208860 7 N s Vector 180 Occ=0.000000D+00 E= 4.174124D+00 MO Center= -4.7D-01, -1.0D+00, 6.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 3.780009 4 C py 68 3.753120 3 N s 184 -3.599092 7 N s 159 3.312771 6 N s 155 3.271255 6 N s 126 -3.095739 5 O s 97 -2.867234 4 C s 188 -2.642091 7 N s 72 1.969231 3 N s 11 1.919982 1 C px Vector 181 Occ=0.000000D+00 E= 4.218490D+00 MO Center= 4.6D-01, 1.7D-01, 7.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.935910 6 N s 68 3.359621 3 N s 184 2.271710 7 N s 93 -2.080016 4 C s 69 2.029920 3 N px 156 -2.009644 6 N px 114 -1.964999 4 C dyy 111 -1.949674 4 C dxx 101 1.858144 4 C s 159 -1.793452 6 N s Vector 182 Occ=0.000000D+00 E= 4.319622D+00 MO Center= -8.5D-02, -4.6D-01, 6.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.998370 3 N s 97 -3.415228 4 C s 69 2.793725 3 N px 70 -2.664399 3 N py 11 2.540531 1 C px 39 2.360748 2 O s 155 2.279531 6 N s 10 -2.196538 1 C s 72 2.023020 3 N s 98 -1.951889 4 C px Vector 183 Occ=0.000000D+00 E= 4.329779D+00 MO Center= -3.5D-01, 2.5D-01, -3.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.922738 4 C s 68 -4.262213 3 N s 69 -3.224907 3 N px 114 3.214791 4 C dyy 156 3.207052 6 N px 99 -2.834236 4 C py 155 -2.829474 6 N s 184 -2.153845 7 N s 11 1.814930 1 C px 39 1.571990 2 O s Vector 184 Occ=0.000000D+00 E= 4.867343D+00 MO Center= 5.0D-02, 8.8D-03, 4.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.346099 3 N dyz 167 0.938265 6 N dyz 86 -0.907188 3 N dyz 196 0.817226 7 N dyz 173 -0.786249 6 N dyz 202 -0.710452 7 N dyz 194 0.669967 7 N dxz 200 -0.439655 7 N dxz 13 -0.230672 1 C pz 184 0.229473 7 N s Vector 185 Occ=0.000000D+00 E= 4.900767D+00 MO Center= 1.0D+00, 9.5D-02, 1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.189594 6 N dxz 194 1.049194 7 N dxz 167 -0.960554 6 N dyz 171 -0.868740 6 N dxz 200 -0.715197 7 N dxz 173 0.638157 6 N dyz 196 0.557318 7 N dyz 26 -0.463532 1 C dxz 184 -0.401252 7 N s 187 0.359219 7 N pz Vector 186 Occ=0.000000D+00 E= 4.914054D+00 MO Center= 6.3D-01, -5.8D-01, 1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.770031 7 N s 6 -3.242609 1 C s 24 -2.631441 1 C dxx 27 -2.126126 1 C dyy 185 -2.046854 7 N px 181 -1.953660 7 N px 68 -1.770575 3 N s 7 -1.739918 1 C px 198 1.713883 7 N dxx 11 -1.530274 1 C px Vector 187 Occ=0.000000D+00 E= 4.950151D+00 MO Center= 6.8D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.618754 7 N dyz 202 -1.224066 7 N dyz 194 -0.792605 7 N dxz 80 -0.618401 3 N dyz 200 0.579065 7 N dxz 28 0.552816 1 C dyz 86 0.549622 3 N dyz 187 -0.461464 7 N pz 158 0.450268 6 N pz 78 -0.377787 3 N dxz Vector 188 Occ=0.000000D+00 E= 4.981573D+00 MO Center= -8.4D-03, 5.3D-02, 2.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.507332 1 C s 97 -3.305453 4 C s 155 2.661637 6 N s 184 -2.590530 7 N s 93 1.681421 4 C s 66 -1.436518 3 N py 95 -1.355207 4 C py 39 -1.290763 2 O s 83 -1.251227 3 N dxy 186 -1.230831 7 N py Vector 189 Occ=0.000000D+00 E= 4.993452D+00 MO Center= 3.7D-01, 3.5D-01, 5.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 1.350269 6 N dyz 173 -1.096891 6 N dyz 80 -1.046483 3 N dyz 86 0.905376 3 N dyz 10 0.756028 1 C s 165 0.686487 6 N dxz 26 -0.639174 1 C dxz 171 -0.581620 6 N dxz 115 0.573715 4 C dyz 194 0.501820 7 N dxz Vector 190 Occ=0.000000D+00 E= 5.022804D+00 MO Center= -8.4D-01, -2.6D-02, -6.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.638816 3 N dxz 84 -1.482298 3 N dxz 28 0.648799 1 C dyz 115 -0.563821 4 C dyz 80 -0.534790 3 N dyz 38 -0.509634 2 O pz 86 0.489555 3 N dyz 42 0.471389 2 O pz 34 0.422689 2 O pz 129 0.368874 5 O pz Vector 191 Occ=0.000000D+00 E= 5.071959D+00 MO Center= 6.5D-01, 1.3D-02, 1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.358942 6 N dxz 171 -1.290020 6 N dxz 194 -1.092965 7 N dxz 200 1.085484 7 N dxz 26 0.741960 1 C dxz 80 0.571033 3 N dyz 86 -0.527600 3 N dyz 78 0.504478 3 N dxz 84 -0.399308 3 N dxz 113 -0.379146 4 C dxz Vector 192 Occ=0.000000D+00 E= 5.091294D+00 MO Center= 1.7D-01, 3.5D-01, 2.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.273573 3 N s 184 3.933457 7 N s 97 -2.645097 4 C s 10 -2.468399 1 C s 188 -2.443327 7 N s 157 2.292864 6 N py 159 2.231435 6 N s 186 1.901003 7 N py 126 1.545612 5 O s 155 -1.402407 6 N s Vector 193 Occ=0.000000D+00 E= 5.110018D+00 MO Center= -8.7D-01, -1.7D+00, 8.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.409321 2 O pz 34 -1.142902 2 O pz 42 -0.895791 2 O pz 78 0.768852 3 N dxz 84 -0.767680 3 N dxz 46 0.440316 2 O pz 17 -0.413867 1 C pz 13 0.301478 1 C pz 28 0.284509 1 C dyz 71 -0.259658 3 N pz Vector 194 Occ=0.000000D+00 E= 5.119412D+00 MO Center= -5.5D-02, 4.8D-01, -2.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.843401 1 C s 184 -2.722520 7 N s 155 -2.108978 6 N s 215 1.632428 9 H s 25 1.234102 1 C dxy 65 1.219496 3 N px 82 -1.039286 3 N dxx 185 0.970779 7 N px 97 0.964739 4 C s 98 0.858366 4 C px Vector 195 Occ=0.000000D+00 E= 5.154594D+00 MO Center= 6.6D-01, 1.5D-01, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.571390 3 N s 170 2.180133 6 N dxy 155 -2.057577 6 N s 157 -2.010570 6 N py 126 -1.781229 5 O s 101 -1.730368 4 C s 14 1.675221 1 C s 98 1.581702 4 C px 39 1.508560 2 O s 93 1.364046 4 C s Vector 196 Occ=0.000000D+00 E= 5.206040D+00 MO Center= -2.8D-01, 2.2D+00, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.490358 5 O pz 121 -1.205379 5 O pz 129 -0.886797 5 O pz 133 0.512680 5 O pz 104 -0.480789 4 C pz 171 0.464835 6 N dxz 165 -0.374764 6 N dxz 84 -0.368661 3 N dxz 78 0.305915 3 N dxz 115 -0.301249 4 C dyz Vector 197 Occ=0.000000D+00 E= 5.228301D+00 MO Center= 1.7D-01, 2.8D-02, 5.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.648898 7 N s 68 2.279000 3 N s 126 1.974872 5 O s 12 -1.939505 1 C py 170 -1.911974 6 N dxy 185 -1.820140 7 N px 83 -1.537884 3 N dxy 199 -1.509542 7 N dxy 6 -1.430690 1 C s 11 -1.392309 1 C px Vector 198 Occ=0.000000D+00 E= 5.277593D+00 MO Center= 7.0D-01, -2.0D-01, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.908209 6 N s 184 -5.841963 7 N s 186 -2.421100 7 N py 39 1.962856 2 O s 12 1.942838 1 C py 159 -1.805209 6 N s 11 1.714785 1 C px 199 1.602114 7 N dxy 193 -1.325910 7 N dxy 97 -1.205917 4 C s Vector 199 Occ=0.000000D+00 E= 5.301138D+00 MO Center= -4.8D-01, -3.9D-02, -2.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.663568 6 N s 188 3.469358 7 N s 101 3.340947 4 C s 68 3.068708 3 N s 155 3.063989 6 N s 83 3.011067 3 N dxy 14 -2.882197 1 C s 99 2.218297 4 C py 93 -1.973710 4 C s 186 -1.685950 7 N py Vector 200 Occ=0.000000D+00 E= 5.330108D+00 MO Center= 5.7D-01, 2.1D-01, 9.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.270542 6 N s 184 -2.124189 7 N s 99 1.884271 4 C py 126 -1.430551 5 O s 156 -1.257916 6 N px 130 -1.021974 5 O s 159 0.980120 6 N s 170 -0.976124 6 N dxy 98 -0.969021 4 C px 112 0.961318 4 C dxy Vector 201 Occ=0.000000D+00 E= 5.396737D+00 MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.135085 1 C s 188 -2.116019 7 N s 159 1.638129 6 N s 216 -1.351199 9 H s 14 1.316955 1 C s 73 -1.280407 3 N px 160 -1.151656 6 N px 6 -1.124257 1 C s 24 -1.129781 1 C dxx 85 1.101604 3 N dyy Vector 202 Occ=0.000000D+00 E= 5.595159D+00 MO Center= 7.9D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.551000 7 N s 155 -3.778007 6 N s 159 2.981225 6 N s 25 2.667562 1 C dxy 188 -2.665004 7 N s 180 -1.906176 7 N s 97 -1.773923 4 C s 101 -1.714649 4 C s 225 1.680337 10 H s 203 -1.468047 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.761884D+00 MO Center= -3.8D-02, 1.9D-01, 9.7D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.612968 7 N s 159 -2.401396 6 N s 72 2.280825 3 N s 215 2.270630 9 H s 112 -2.210997 4 C dxy 65 1.726245 3 N px 152 1.614321 6 N px 225 -1.617132 10 H s 68 -1.413374 3 N s 156 1.363487 6 N px Vector 204 Occ=0.000000D+00 E= 5.793131D+00 MO Center= 2.3D-01, 1.2D-01, 5.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.174641 4 C s 114 -1.644283 4 C dyy 99 -1.470148 4 C py 126 1.441264 5 O s 156 1.372191 6 N px 12 1.344728 1 C py 82 1.221663 3 N dxx 226 -1.169114 10 H s 215 -1.152246 9 H s 160 1.136967 6 N px Vector 205 Occ=0.000000D+00 E= 5.802153D+00 MO Center= -2.5D-01, -7.2D-01, 7.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.469157 7 N s 112 2.350369 4 C dxy 68 -1.891982 3 N s 159 1.740505 6 N s 69 -1.713945 3 N px 10 1.652600 1 C s 72 -1.565281 3 N s 83 -1.489861 3 N dxy 12 1.479130 1 C py 25 1.465807 1 C dxy Vector 206 Occ=0.000000D+00 E= 5.964703D+00 MO Center= -2.1D-01, -6.0D-01, 6.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.475720 6 N s 27 -2.178618 1 C dyy 68 1.961935 3 N s 7 1.593532 1 C px 184 -1.472757 7 N s 11 1.425153 1 C px 112 1.430611 4 C dxy 114 -1.418949 4 C dyy 69 1.289597 3 N px 72 1.293191 3 N s Vector 207 Occ=0.000000D+00 E= 6.020252D+00 MO Center= -3.7D-02, 3.2D-01, 7.7D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.741816 3 N s 215 -3.669754 9 H s 225 3.175629 10 H s 155 -2.704365 6 N s 82 2.206989 3 N dxx 159 1.982201 6 N s 170 -1.932353 6 N dxy 72 -1.908331 3 N s 69 -1.709622 3 N px 156 -1.710642 6 N px Vector 208 Occ=0.000000D+00 E= 6.284895D+00 MO Center= -5.9D-01, -1.4D+00, 9.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.546886 1 C dxy 37 -2.001019 2 O py 8 -1.573521 1 C py 27 1.439825 1 C dyy 54 -1.362991 2 O dxy 7 -1.244201 1 C px 93 1.245340 4 C s 155 -1.244984 6 N s 101 -1.170375 4 C s 33 1.132715 2 O py Vector 209 Occ=0.000000D+00 E= 6.614793D+00 MO Center= -3.0D-01, 1.7D+00, -1.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.525472 4 C dyy 95 2.867040 4 C py 124 2.378855 5 O py 93 2.079879 4 C s 25 -1.781903 1 C dxy 143 -1.699386 5 O dyy 155 -1.696823 6 N s 126 -1.633516 5 O s 112 -1.518353 4 C dxy 128 1.481697 5 O py Vector 210 Occ=0.000000D+00 E= 6.841935D+00 MO Center= -4.3D-01, 1.7D+00, -1.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.704835 5 O dxz 142 -0.887171 5 O dxz 49 0.643054 2 O dxz 113 0.429940 4 C dxz 51 -0.396034 2 O dyz 138 0.394446 5 O dyz 55 -0.380530 2 O dxz 57 0.238334 2 O dyz 134 -0.224669 5 O dxx 144 -0.206179 5 O dyz Vector 211 Occ=0.000000D+00 E= 6.863537D+00 MO Center= -8.3D-01, -1.4D+00, 6.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.637052 2 O dxz 55 -0.991728 2 O dxz 136 -0.742526 5 O dxz 51 -0.616020 2 O dyz 142 0.397875 5 O dxz 57 0.387270 2 O dyz 26 0.356634 1 C dxz 28 -0.287397 1 C dyz 52 0.268932 2 O dzz 113 -0.249422 4 C dxz Vector 212 Occ=0.000000D+00 E= 6.910959D+00 MO Center= -3.3D-01, 2.3D+00, -2.4D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.421153 4 C dyy 126 -0.993512 5 O s 134 -0.932840 5 O dxx 95 0.880432 4 C py 139 0.873411 5 O dzz 112 -0.862953 4 C dxy 93 0.678051 4 C s 99 0.667936 4 C py 159 0.662887 6 N s 124 0.656561 5 O py Vector 213 Occ=0.000000D+00 E= 6.929749D+00 MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.800568 2 O dyz 57 -1.215327 2 O dyz 49 0.776623 2 O dxz 28 -0.632152 1 C dyz 55 -0.512123 2 O dxz 26 -0.441186 1 C dxz 42 -0.342660 2 O pz 84 0.280699 3 N dxz 138 -0.192209 5 O dyz 136 0.189630 5 O dxz Vector 214 Occ=0.000000D+00 E= 7.086645D+00 MO Center= -3.4D-01, 2.3D+00, -2.4D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.909977 5 O dyz 144 -1.419792 5 O dyz 115 -1.001067 4 C dyz 129 0.529367 5 O pz 136 -0.328415 5 O dxz 135 -0.296611 5 O dxy 171 0.270063 6 N dxz 142 0.245812 5 O dxz 84 -0.244027 3 N dxz 139 -0.241267 5 O dzz Vector 215 Occ=0.000000D+00 E= 7.182613D+00 MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.551014 2 O s 40 1.901767 2 O px 27 -1.663691 1 C dyy 205 -1.604024 8 H s 184 1.479174 7 N s 47 -1.076794 2 O dxx 25 1.036547 1 C dxy 6 -1.016217 1 C s 159 -1.005735 6 N s 58 -0.954769 2 O dzz Vector 216 Occ=0.000000D+00 E= 7.295109D+00 MO Center= -6.9D-01, -4.3D-01, -1.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.149107 2 O s 126 3.111935 5 O s 41 1.483830 2 O py 128 -1.449365 5 O py 159 -1.452608 6 N s 24 -1.374652 1 C dxx 111 -1.282266 4 C dxx 114 -1.270035 4 C dyy 6 -1.159824 1 C s 25 -1.122110 1 C dxy Vector 217 Occ=0.000000D+00 E= 7.309398D+00 MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.674619 4 C dxy 135 -1.820235 5 O dxy 141 1.735568 5 O dxy 127 -1.010031 5 O px 184 -0.992486 7 N s 159 0.742642 6 N s 151 0.676303 6 N s 39 -0.666627 2 O s 111 -0.594905 4 C dxx 64 -0.589483 3 N s Vector 218 Occ=0.000000D+00 E= 7.361893D+00 MO Center= -6.0D-01, 2.4D-01, -7.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.954000 5 O s 39 5.452147 2 O s 99 2.743879 4 C py 114 2.667545 4 C dyy 12 2.560621 1 C py 128 2.540065 5 O py 184 -1.729609 7 N s 93 1.499261 4 C s 24 -1.473595 1 C dxx 111 1.349802 4 C dxx Vector 219 Occ=0.000000D+00 E= 7.445660D+00 MO Center= -8.9D-01, -1.8D+00, 8.3D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.172772 7 N s 126 2.909457 5 O s 159 -2.723810 6 N s 101 2.586102 4 C s 41 -2.479541 2 O py 54 -2.280448 2 O dxy 11 -2.250293 1 C px 14 -2.226530 1 C s 184 2.095702 7 N s 48 1.978674 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.782958D+00 MO Center= -2.8D-01, -7.7D-01, 7.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.244162 1 C s 6 5.559296 1 C s 97 3.561661 4 C s 18 -3.076901 1 C dxx 23 -3.078122 1 C dzz 21 -3.042609 1 C dyy 24 -2.962627 1 C dxx 27 -2.927060 1 C dyy 29 -2.895787 1 C dzz 93 1.785410 4 C s Vector 221 Occ=0.000000D+00 E= 8.874798D+00 MO Center= -1.3D-01, 1.1D+00, -8.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.040576 4 C s 93 5.446761 4 C s 159 -3.591637 6 N s 114 -3.204255 4 C dyy 188 3.110568 7 N s 108 -3.054670 4 C dyy 110 -3.015648 4 C dzz 105 -2.984947 4 C dxx 116 -2.843971 4 C dzz 111 -2.789819 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273234D+01 MO Center= 1.0D+00, -2.3D-01, 1.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.230246 7 N s 155 -5.934407 6 N s 188 -5.061719 7 N s 180 4.957725 7 N s 159 4.480393 6 N s 151 -3.793313 6 N s 14 2.718139 1 C s 197 -2.523429 7 N dzz 192 -2.509591 7 N dxx 195 -2.451336 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281802D+01 MO Center= -9.9D-01, 1.7D-01, -1.0D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.744458 3 N s 64 6.417076 3 N s 81 -3.281441 3 N dzz 79 -3.236005 3 N dyy 76 -3.208367 3 N dxx 82 -3.058647 3 N dxx 85 -2.971967 3 N dyy 87 -2.831083 3 N dzz 72 -1.996322 3 N s 60 -1.887272 3 N s Vector 224 Occ=0.000000D+00 E= 1.288484D+01 MO Center= 1.0D+00, 4.4D-02, 1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.385645 6 N s 151 5.245471 6 N s 180 4.577202 7 N s 184 3.907928 7 N s 166 -2.567683 6 N dyy 168 -2.524417 6 N dzz 163 -2.482779 6 N dxx 172 -2.201807 6 N dyy 169 -2.133156 6 N dxx 195 -2.119202 7 N dyy Vector 225 Occ=0.000000D+00 E= 1.767294D+01 MO Center= -8.6D-01, -1.6D+00, 7.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.185769 2 O s 39 6.169186 2 O s 47 -3.119314 2 O dxx 50 -3.111547 2 O dyy 52 -3.126560 2 O dzz 122 2.782155 5 O s 56 -2.644912 2 O dyy 58 -2.624165 2 O dzz 43 -2.603087 2 O s 53 -2.613386 2 O dxx Vector 226 Occ=0.000000D+00 E= 1.777649D+01 MO Center= -4.1D-01, 1.9D+00, -2.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.994112 5 O s 122 6.948005 5 O s 39 -3.204020 2 O s 137 -3.132851 5 O dyy 134 -3.111661 5 O dxx 139 -3.118451 5 O dzz 99 -3.047561 4 C py 140 -2.781181 5 O dxx 145 -2.767324 5 O dzz 155 -2.716155 6 N s Vector 227 Occ=0.000000D+00 E= 3.579756D+01 MO Center= -1.0D-01, 1.2D+00, -9.0D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.443426 4 C s 93 5.110530 4 C s 89 -4.524847 4 C s 159 -4.018013 6 N s 111 -3.374902 4 C dxx 116 -3.364267 4 C dzz 114 -3.269570 4 C dyy 188 3.243457 7 N s 110 -2.851797 4 C dzz 105 -2.758038 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.588099D+01 MO Center= -2.9D-01, -8.9D-01, 8.0D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.870914 1 C s 6 5.276778 1 C s 2 -4.536474 1 C s 97 3.437085 4 C s 29 -3.339316 1 C dzz 27 -3.238756 1 C dyy 24 -3.170711 1 C dxx 23 -2.862776 1 C dzz 18 -2.742813 1 C dxx 21 -2.729407 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.025054D+01 MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.951467 7 N s 180 4.264147 7 N s 188 -3.757114 7 N s 176 -3.551516 7 N s 68 3.305717 3 N s 155 3.102771 6 N s 151 2.561941 6 N s 201 -2.210811 7 N dyy 203 -2.150523 7 N dzz 175 2.113951 7 N s Vector 230 Occ=0.000000D+00 E= 5.118442D+01 MO Center= 7.3D-01, 4.7D-02, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.228976 6 N s 184 -6.925341 7 N s 188 5.250173 7 N s 159 -4.846370 6 N s 68 4.060797 3 N s 147 -3.201213 6 N s 151 3.114343 6 N s 180 -2.749724 7 N s 176 2.659222 7 N s 14 -2.598482 1 C s Vector 231 Occ=0.000000D+00 E= 5.137195D+01 MO Center= -4.0D-01, 2.9D-01, -3.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.040314 3 N s 155 -4.557309 6 N s 64 4.082511 3 N s 159 4.092962 6 N s 60 -3.817876 3 N s 72 -2.893383 3 N s 82 -2.898429 3 N dxx 85 -2.712247 3 N dyy 151 -2.599066 6 N s 87 -2.531583 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.707462D+01 MO Center= -5.8D-01, 6.0D-01, -1.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.729179 5 O s 122 3.969101 5 O s 39 3.641532 2 O s 35 3.367291 2 O s 118 -3.365926 5 O s 31 -2.744464 2 O s 117 2.106367 5 O s 43 -1.982824 2 O s 140 -1.983876 5 O dxx 145 -1.980485 5 O dzz Vector 233 Occ=0.000000D+00 E= 6.741833D+01 MO Center= -7.0D-01, -3.3D-01, -3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.894954 5 O s 39 5.850326 2 O s 35 3.967975 2 O s 31 -3.393383 2 O s 184 -3.077746 7 N s 122 -3.060708 5 O s 118 2.757502 5 O s 99 2.732612 4 C py 155 2.579936 6 N s 30 2.112473 2 O s center of mass -------------- x = -0.19997845 y = 0.11199492 z = 0.02476098 moments of inertia (a.u.) ------------------ 795.330776031877 -71.544164933584 -23.897804533202 -71.544164933584 249.677283343662 65.945268648453 -23.897804533202 65.945268648453 1026.258972837835 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.044910 5.164150 5.164150 -10.373210 1 0 1 0 -1.299878 -2.758122 -2.758122 4.216366 1 0 0 1 0.093385 -0.656794 -0.656794 1.406973 2 2 0 0 -25.481073 -80.915578 -80.915578 136.350082 2 1 1 0 2.273142 -18.225110 -18.225110 38.723361 2 1 0 1 0.239972 -6.355217 -6.355217 12.950406 2 0 2 0 -33.161724 -221.558227 -221.558227 409.954730 2 0 1 1 0.472461 17.235456 17.235456 -33.998451 2 0 0 2 -30.172088 -17.577880 -17.577880 4.983673 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000051 -0.000008 -0.000107 2 O -1.754588 -4.056667 0.219019 0.000020 -0.000051 0.000039 3 N -1.901417 0.327486 -0.200731 0.000021 -0.000028 0.000006 4 C -0.189428 2.352490 -0.185476 0.000213 -0.000081 0.000079 5 O -0.631922 4.570818 -0.468806 -0.000014 0.000131 -0.000062 6 N 2.047314 1.133683 0.234300 -0.000141 -0.000022 0.000132 7 N 1.819391 -1.470889 0.426786 -0.000037 0.000060 -0.000010 8 H -0.509192 -5.356638 0.496048 -0.000097 0.000068 -0.000022 9 H -3.774615 0.494044 -0.458341 -0.000082 -0.000076 0.000015 10 H 3.753745 1.955928 0.279993 0.000065 0.000007 -0.000070 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 14.22 | ---------------------------------------- | WALL | 0.01 | 14.24 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 26 -392.70915575 -1.5D-06 0.00014 0.00004 0.00067 0.00177 2598.8 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33258 0.00001 2 Stretch 1 3 1.36179 -0.00007 3 Stretch 1 7 1.28276 -0.00001 4 Stretch 2 8 0.96387 -0.00011 5 Stretch 3 4 1.40325 0.00010 6 Stretch 3 9 1.00446 0.00007 7 Stretch 4 5 1.20637 0.00014 8 Stretch 4 6 1.36613 -0.00008 9 Stretch 6 7 1.38729 -0.00001 10 Stretch 6 10 1.00266 0.00006 11 Bend 1 2 8 107.93457 0.00001 12 Bend 1 3 4 107.82957 -0.00002 13 Bend 1 3 9 127.35447 -0.00004 14 Bend 1 7 6 103.20861 0.00003 15 Bend 2 1 3 119.86925 -0.00004 16 Bend 2 1 7 126.63613 0.00004 17 Bend 3 1 7 113.49454 -0.00000 18 Bend 3 4 5 128.10174 0.00001 19 Bend 3 4 6 101.52359 -0.00002 20 Bend 4 3 9 124.81249 0.00006 21 Bend 4 6 7 113.93229 0.00001 22 Bend 4 6 10 125.40446 -0.00001 23 Bend 5 4 6 130.37451 0.00001 24 Bend 7 6 10 120.50867 -0.00001 25 Torsion 1 3 4 5 179.29639 -0.00002 26 Torsion 1 3 4 6 -0.83869 -0.00001 27 Torsion 1 7 6 4 -0.94529 -0.00001 28 Torsion 1 7 6 10 -176.66445 0.00003 29 Torsion 2 1 3 4 -179.76741 -0.00000 30 Torsion 2 1 3 9 -0.42531 -0.00001 31 Torsion 2 1 7 6 -179.55413 0.00001 32 Torsion 3 1 2 8 -179.85807 0.00001 33 Torsion 3 1 7 6 0.33903 -0.00000 34 Torsion 3 4 6 7 1.11023 0.00001 35 Torsion 3 4 6 10 176.58484 -0.00002 36 Torsion 4 3 1 7 0.33145 0.00001 37 Torsion 5 4 3 9 -0.06665 -0.00002 38 Torsion 5 4 6 7 -179.02930 0.00002 39 Torsion 5 4 6 10 -3.55469 -0.00001 40 Torsion 6 4 3 9 179.79827 -0.00000 41 Torsion 7 1 2 8 0.02894 -0.00001 42 Torsion 7 1 3 9 179.67356 0.00000 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 26 -392.70915575 -1.5D-06 0.00014 0.00004 0.00067 0.00177 2598.8 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33258 0.00001 2 Stretch 1 3 1.36179 -0.00007 3 Stretch 1 7 1.28276 -0.00001 4 Stretch 2 8 0.96387 -0.00011 5 Stretch 3 4 1.40325 0.00010 6 Stretch 3 9 1.00446 0.00007 7 Stretch 4 5 1.20637 0.00014 8 Stretch 4 6 1.36613 -0.00008 9 Stretch 6 7 1.38729 -0.00001 10 Stretch 6 10 1.00266 0.00006 11 Bend 1 2 8 107.93457 0.00001 12 Bend 1 3 4 107.82957 -0.00002 13 Bend 1 3 9 127.35447 -0.00004 14 Bend 1 7 6 103.20861 0.00003 15 Bend 2 1 3 119.86925 -0.00004 16 Bend 2 1 7 126.63613 0.00004 17 Bend 3 1 7 113.49454 -0.00000 18 Bend 3 4 5 128.10174 0.00001 19 Bend 3 4 6 101.52359 -0.00002 20 Bend 4 3 9 124.81249 0.00006 21 Bend 4 6 7 113.93229 0.00001 22 Bend 4 6 10 125.40446 -0.00001 23 Bend 5 4 6 130.37451 0.00001 24 Bend 7 6 10 120.50867 -0.00001 25 Torsion 1 3 4 5 179.29639 -0.00002 26 Torsion 1 3 4 6 -0.83869 -0.00001 27 Torsion 1 7 6 4 -0.94529 -0.00001 28 Torsion 1 7 6 10 -176.66445 0.00003 29 Torsion 2 1 3 4 -179.76741 -0.00000 30 Torsion 2 1 3 9 -0.42531 -0.00001 31 Torsion 2 1 7 6 -179.55413 0.00001 32 Torsion 3 1 2 8 -179.85807 0.00001 33 Torsion 3 1 7 6 0.33903 -0.00000 34 Torsion 3 4 6 7 1.11023 0.00001 35 Torsion 3 4 6 10 176.58484 -0.00002 36 Torsion 4 3 1 7 0.33145 0.00001 37 Torsion 5 4 3 9 -0.06665 -0.00002 38 Torsion 5 4 6 7 -179.02930 0.00002 39 Torsion 5 4 6 10 -3.55469 -0.00001 40 Torsion 6 4 3 9 179.79827 -0.00000 41 Torsion 7 1 2 8 0.02894 -0.00001 42 Torsion 7 1 3 9 179.67356 0.00000 Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.29735496 -0.97342835 0.08625111 2 O 8.0000 -0.92848788 -2.14669574 0.11589970 3 N 7.0000 -1.00618644 0.17329798 -0.10622226 4 C 6.0000 -0.10024093 1.24488412 -0.09814969 5 O 8.0000 -0.33439889 2.41877266 -0.24808141 6 N 7.0000 1.08339183 0.59991946 0.12398597 7 N 7.0000 0.96278033 -0.77836081 0.22584534 8 H 1.0000 -0.26945303 -2.83461072 0.26249732 9 H 1.0000 -1.99744054 0.26143689 -0.24254339 10 H 1.0000 1.98639643 1.03503262 0.14816612 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 302.7939719047 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -10.3732096707 4.2163664959 1.4069731579 Final and change from initial internal coordinates -------------------------------------------------- Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33258 -0.01094 2 Stretch 1 3 1.36179 -0.01360 3 Stretch 1 7 1.28276 -0.00314 4 Stretch 2 8 0.96387 0.00090 5 Stretch 3 4 1.40325 -0.00617 6 Stretch 3 9 1.00446 0.00010 7 Stretch 4 5 1.20637 -0.00541 8 Stretch 4 6 1.36613 -0.00322 9 Stretch 6 7 1.38729 -0.00397 10 Stretch 6 10 1.00266 -0.00010 11 Bend 1 2 8 107.93457 -2.73733 12 Bend 1 3 4 107.82957 -0.16885 13 Bend 1 3 9 127.35447 -0.36445 14 Bend 1 7 6 103.20861 -0.29727 15 Bend 2 1 3 119.86925 -3.55767 16 Bend 2 1 7 126.63613 3.03111 17 Bend 3 1 7 113.49454 0.55240 18 Bend 3 4 5 128.10174 0.11369 19 Bend 3 4 6 101.52359 0.21590 20 Bend 4 3 9 124.81249 2.15804 21 Bend 4 6 7 113.93229 -0.27080 22 Bend 4 6 10 125.40446 -0.19282 23 Bend 5 4 6 130.37451 -0.32970 24 Bend 7 6 10 120.50867 0.30917 25 Torsion 1 3 4 5 179.29639 0.84919 26 Torsion 1 3 4 6 -0.83869 0.78903 27 Torsion 1 7 6 4 -0.94529 -1.58352 28 Torsion 1 7 6 10 -176.66445 2.57303 29 Torsion 2 1 3 4 -179.76741 -3.82496 30 Torsion 2 1 3 9 -0.42531 9.93849 31 Torsion 2 1 7 6 -179.55413 3.99267 32 Torsion 3 1 2 8 -179.85807 -143.76181 33 Torsion 3 1 7 6 0.33903 2.08765 34 Torsion 3 4 6 7 1.11023 0.46269 35 Torsion 3 4 6 10 176.58484 -3.93059 36 Torsion 4 3 1 7 0.33145 -1.93161 37 Torsion 5 4 3 9 -0.06665 -12.04587 38 Torsion 5 4 6 7 -179.02930 0.40104 39 Torsion 5 4 6 10 -3.55469 -3.99224 40 Torsion 6 4 3 9 179.79827 -12.10603 41 Torsion 7 1 2 8 0.02894 -145.85902 42 Torsion 7 1 3 9 179.67356 11.83184 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 O | 1 C | 2.51821 | 1.33258 3 N | 1 C | 2.57341 | 1.36179 4 C | 3 N | 2.65175 | 1.40325 5 O | 4 C | 2.27970 | 1.20637 6 N | 4 C | 2.58161 | 1.36613 7 N | 1 C | 2.42407 | 1.28276 7 N | 6 N | 2.62160 | 1.38729 8 H | 2 O | 1.82145 | 0.96387 9 H | 3 N | 1.89815 | 1.00446 10 H | 6 N | 1.89475 | 1.00266 ------------------------------------------------------------------------------ number of included internuclear distances: 10 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 O | 1 C | 3 N | 119.87 2 O | 1 C | 7 N | 126.64 3 N | 1 C | 7 N | 113.49 1 C | 2 O | 8 H | 107.93 1 C | 3 N | 4 C | 107.83 1 C | 3 N | 9 H | 127.35 4 C | 3 N | 9 H | 124.81 3 N | 4 C | 5 O | 128.10 3 N | 4 C | 6 N | 101.52 5 O | 4 C | 6 N | 130.37 4 C | 6 N | 7 N | 113.93 4 C | 6 N | 10 H | 125.40 7 N | 6 N | 10 H | 120.51 1 C | 7 N | 6 N | 103.21 ------------------------------------------------------------------------------ number of included internuclear angles: 14 ============================================================================== Task times cpu: 2589.2s wall: 2598.8s NWChem Input Module ------------------- NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- MetaGGA xc detected NWChem Finite-difference Hessian -------------------------------- NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 2600.1 Time prior to 1st pass: 2600.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253510 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -392.7091561110 -6.96D+02 3.66D-07 7.52D-09 2607.1 d= 0,ls=0.0,diis 2 -392.7091561112 -1.57D-10 2.24D-07 1.12D-08 2614.1 Total DFT energy = -392.709156111183 One electron energy = -1134.688222331880 Coulomb energy = 489.009815439636 Exchange-Corr. energy = -49.824721123607 Nuclear repulsion energy = 302.793971904668 Numeric. integr. density = 51.999986631047 Total iterative time = 13.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.970456D+01 MO Center= -9.3D-01, -2.1D+00, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553998 2 O s 31 0.464392 2 O s 39 0.025285 2 O s Vector 2 Occ=2.000000D+00 E=-1.960211D+01 MO Center= -3.3D-01, 2.4D+00, -2.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553997 5 O s 118 0.464456 5 O s 126 0.029990 5 O s Vector 3 Occ=2.000000D+00 E=-1.482379D+01 MO Center= 1.1D+00, 6.0D-01, 1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560329 6 N s 147 0.458878 6 N s 155 0.039790 6 N s Vector 4 Occ=2.000000D+00 E=-1.481975D+01 MO Center= -1.0D+00, 1.7D-01, -1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560312 3 N s 60 0.458888 3 N s 68 0.038250 3 N s Vector 5 Occ=2.000000D+00 E=-1.479211D+01 MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560345 7 N s 176 0.458861 7 N s 184 0.041111 7 N s 188 -0.029095 7 N s Vector 6 Occ=2.000000D+00 E=-1.069532D+01 MO Center= -3.0D-01, -9.7D-01, 8.6D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566484 1 C s 2 0.453216 1 C s 10 0.070011 1 C s 6 0.028084 1 C s Vector 7 Occ=2.000000D+00 E=-1.069092D+01 MO Center= -1.0D-01, 1.2D+00, -9.8D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566502 4 C s 89 0.453284 4 C s 97 0.068588 4 C s 93 0.026716 4 C s Vector 8 Occ=2.000000D+00 E=-1.260614D+00 MO Center= -4.7D-01, -1.4D+00, 1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.404387 2 O s 39 0.250202 2 O s 6 0.212023 1 C s 64 0.154095 3 N s 180 0.142931 7 N s 31 -0.138058 2 O s 151 0.129296 6 N s 10 0.099499 1 C s 93 0.091120 4 C s 2 -0.088596 1 C s Vector 9 Occ=2.000000D+00 E=-1.209617D+00 MO Center= -1.2D-01, 1.4D-01, 3.0D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.274245 2 O s 151 -0.231234 6 N s 122 -0.223291 5 O s 93 -0.209190 4 C s 39 0.198355 2 O s 126 -0.172699 5 O s 64 -0.165052 3 N s 180 -0.130932 7 N s 97 -0.096359 4 C s 31 -0.093661 2 O s Vector 10 Occ=2.000000D+00 E=-1.147442D+00 MO Center= -3.0D-02, 1.2D+00, -8.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.397162 5 O s 126 0.263967 5 O s 180 -0.198306 7 N s 151 -0.163458 6 N s 118 -0.136774 5 O s 35 0.125121 2 O s 93 0.115815 4 C s 95 0.113647 4 C py 91 0.096414 4 C py 6 -0.089199 1 C s Vector 11 Occ=2.000000D+00 E=-1.047854D+00 MO Center= -3.4D-01, 1.2D-01, -2.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.419538 3 N s 151 -0.234912 6 N s 68 0.183952 3 N s 180 -0.172890 7 N s 60 -0.144106 3 N s 155 -0.124512 6 N s 184 -0.098514 7 N s 59 -0.092838 3 N s 147 0.082840 6 N s 6 0.074991 1 C s Vector 12 Occ=2.000000D+00 E=-9.401697D-01 MO Center= 5.3D-01, 3.5D-03, 9.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.301647 6 N s 180 -0.297784 7 N s 6 -0.216455 1 C s 122 -0.139943 5 O s 155 0.139283 6 N s 93 0.135450 4 C s 184 -0.119366 7 N s 35 0.112422 2 O s 147 -0.101302 6 N s 176 0.100436 7 N s Vector 13 Occ=2.000000D+00 E=-7.758241D-01 MO Center= -2.0D-01, -3.7D-01, 4.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.214103 4 C s 37 -0.177787 2 O py 66 0.153520 3 N py 152 -0.141353 6 N px 6 -0.135143 1 C s 7 0.129810 1 C px 33 -0.119734 2 O py 225 -0.117776 10 H s 41 -0.116860 2 O py 151 -0.114776 6 N s Vector 14 Occ=2.000000D+00 E=-7.560400D-01 MO Center= -3.0D-01, -1.7D-01, 1.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.238923 1 C s 180 -0.168198 7 N s 65 0.155158 3 N px 93 0.149863 4 C s 215 -0.144716 9 H s 37 0.143466 2 O py 64 -0.139122 3 N s 152 -0.128168 6 N px 68 -0.115341 3 N s 153 0.114118 6 N py Vector 15 Occ=2.000000D+00 E=-6.630988D-01 MO Center= -2.9D-01, -4.2D-01, 3.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.197896 1 C py 66 -0.156174 3 N py 93 -0.149884 4 C s 182 0.147594 7 N py 153 -0.143550 6 N py 4 0.128274 1 C py 37 -0.127764 2 O py 65 0.128226 3 N px 126 0.124345 5 O s 215 -0.120955 9 H s Vector 16 Occ=2.000000D+00 E=-6.349450D-01 MO Center= -1.2D-01, -6.5D-01, 7.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.215104 2 O py 153 -0.162287 6 N py 66 0.147074 3 N py 33 0.144597 2 O py 41 0.143594 2 O py 205 -0.133704 8 H s 8 -0.125509 1 C py 93 0.114388 4 C s 94 -0.113251 4 C px 149 -0.106417 6 N py Vector 17 Occ=2.000000D+00 E=-5.982119D-01 MO Center= 5.6D-03, 3.8D-01, -8.9D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.216107 6 N px 65 0.200951 3 N px 94 -0.159140 4 C px 225 0.153891 10 H s 148 0.144673 6 N px 215 -0.140916 9 H s 61 0.133187 3 N px 156 0.115761 6 N px 90 -0.106620 4 C px 224 0.106339 10 H s Vector 18 Occ=2.000000D+00 E=-5.948538D-01 MO Center= -9.1D-02, -6.5D-02, 3.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.165425 1 C pz 67 0.159694 3 N pz 38 0.140763 2 O pz 154 0.136909 6 N pz 71 0.126651 3 N pz 183 0.125471 7 N pz 42 0.121034 2 O pz 96 0.113528 4 C pz 94 -0.111718 4 C px 152 0.106928 6 N px Vector 19 Occ=2.000000D+00 E=-5.334399D-01 MO Center= -5.0D-01, 7.4D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.265514 5 O s 124 0.251560 5 O py 36 0.223130 2 O px 122 0.206221 5 O s 120 0.178147 5 O py 95 -0.174394 4 C py 40 0.173445 2 O px 128 0.159980 5 O py 32 0.152158 2 O px 93 -0.146394 4 C s Vector 20 Occ=2.000000D+00 E=-5.119141D-01 MO Center= -4.2D-01, -4.6D-01, 2.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.285957 2 O pz 42 0.251903 2 O pz 34 0.190916 2 O pz 96 -0.174187 4 C pz 125 -0.156265 5 O pz 154 -0.135020 6 N pz 129 -0.131615 5 O pz 9 0.121069 1 C pz 158 -0.114715 6 N pz 92 -0.109619 4 C pz Vector 21 Occ=2.000000D+00 E=-5.111387D-01 MO Center= -4.4D-01, -2.7D-01, -8.8D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.254392 2 O px 39 -0.199277 2 O s 40 0.197576 2 O px 124 -0.187775 5 O py 32 0.173540 2 O px 126 -0.152297 5 O s 120 -0.133358 5 O py 122 -0.131267 5 O s 7 -0.127706 1 C px 35 -0.127689 2 O s Vector 22 Occ=2.000000D+00 E=-4.295281D-01 MO Center= 2.0D-01, 4.1D-01, 1.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.225442 5 O pz 183 -0.217501 7 N pz 129 0.191323 5 O pz 154 -0.183275 6 N pz 187 -0.178749 7 N pz 38 0.159187 2 O pz 158 -0.154210 6 N pz 121 0.150964 5 O pz 42 0.146247 2 O pz 179 -0.140570 7 N pz Vector 23 Occ=2.000000D+00 E=-4.258793D-01 MO Center= 7.9D-01, -3.1D-01, 1.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.253599 7 N s 181 0.252967 7 N px 185 0.214342 7 N px 184 0.212515 7 N s 177 0.177725 7 N px 182 -0.173006 7 N py 186 -0.152406 7 N py 6 -0.140945 1 C s 123 0.138305 5 O px 151 -0.129388 6 N s Vector 24 Occ=2.000000D+00 E=-3.943359D-01 MO Center= -5.3D-01, 9.7D-02, -3.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.323255 3 N pz 71 0.295704 3 N pz 63 0.207623 3 N pz 38 -0.174542 2 O pz 154 -0.175131 6 N pz 42 -0.163720 2 O pz 158 -0.160257 6 N pz 125 -0.133408 5 O pz 34 -0.116740 2 O pz 129 -0.115178 5 O pz Vector 25 Occ=2.000000D+00 E=-3.570416D-01 MO Center= -1.2D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.364567 5 O px 127 0.331504 5 O px 119 0.247471 5 O px 184 -0.146696 7 N s 112 0.143984 4 C dxy 159 -0.144494 6 N s 66 0.127881 3 N py 182 0.108003 7 N py 153 -0.093845 6 N py 152 0.089638 6 N px Vector 26 Occ=2.000000D+00 E=-2.906425D-01 MO Center= 3.1D-01, 2.9D-01, 4.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.245072 6 N pz 154 0.236329 6 N pz 183 -0.228735 7 N pz 187 -0.225059 7 N pz 125 -0.215209 5 O pz 129 -0.199693 5 O pz 9 -0.164403 1 C pz 13 -0.155892 1 C pz 150 0.154303 6 N pz 179 -0.150633 7 N pz Vector 27 Occ=0.000000D+00 E=-1.156787D-02 MO Center= -6.8D-01, -2.3D+00, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 1.841330 4 C s 207 -1.717438 8 H s 188 1.538716 7 N s 16 -1.476699 1 C py 14 -1.424491 1 C s 72 1.226007 3 N s 217 -0.969849 9 H s 103 -0.608384 4 C py 73 -0.456589 3 N px 227 -0.444584 10 H s Vector 28 Occ=0.000000D+00 E= 6.616229D-03 MO Center= 2.9D-01, -3.9D-01, 5.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 207 1.597994 8 H s 227 -1.490337 10 H s 217 -1.317128 9 H s 16 1.079239 1 C py 188 1.003510 7 N s 160 0.707047 6 N px 161 0.530109 6 N py 226 -0.526432 10 H s 73 -0.474504 3 N px 130 0.459184 5 O s Vector 29 Occ=0.000000D+00 E= 1.166959D-02 MO Center= 1.8D-01, 4.5D-01, -3.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.197210 9 H s 227 -2.178831 10 H s 188 1.987188 7 N s 14 -1.607969 1 C s 160 1.576714 6 N px 73 1.556103 3 N px 101 1.519654 4 C s 159 -1.500744 6 N s 16 -0.954391 1 C py 216 0.782101 9 H s Vector 30 Occ=0.000000D+00 E= 4.195014D-02 MO Center= -3.0D-01, -3.8D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.599534 1 C pz 104 0.974650 4 C pz 75 -0.740668 3 N pz 191 -0.443014 7 N pz 160 0.337915 6 N px 16 0.317335 1 C py 162 -0.237280 6 N pz 46 -0.232296 2 O pz 133 -0.219476 5 O pz 97 0.207539 4 C s Vector 31 Occ=0.000000D+00 E= 5.160519D-02 MO Center= -8.0D-02, -3.9D-02, -4.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.386657 1 C s 101 5.031527 4 C s 72 -3.450924 3 N s 188 -3.166827 7 N s 97 1.914727 4 C s 10 1.873367 1 C s 217 -1.658320 9 H s 227 -1.583971 10 H s 73 -1.467609 3 N px 159 -1.467211 6 N s Vector 32 Occ=0.000000D+00 E= 5.991175D-02 MO Center= -1.2D+00, 8.7D-01, -1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -3.714208 4 C py 101 3.694313 4 C s 16 -3.018718 1 C py 159 -2.672631 6 N s 72 -2.388673 3 N s 15 -2.290700 1 C px 130 2.156259 5 O s 43 -2.090495 2 O s 207 -1.940800 8 H s 10 1.471622 1 C s Vector 33 Occ=0.000000D+00 E= 6.227268D-02 MO Center= 3.9D-01, -3.6D-01, 1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.964353 7 N s 15 -4.343757 1 C px 159 -2.840151 6 N s 72 -2.234920 3 N s 16 2.068821 1 C py 101 1.822385 4 C s 102 1.731665 4 C px 217 -1.638609 9 H s 130 -1.551766 5 O s 207 1.285721 8 H s Vector 34 Occ=0.000000D+00 E= 7.021867D-02 MO Center= 2.0D-01, -4.1D-01, 9.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.673542 1 C pz 191 -0.562211 7 N pz 187 -0.375205 7 N pz 104 0.366859 4 C pz 162 0.344335 6 N pz 9 0.328718 1 C pz 100 -0.268978 4 C pz 75 -0.259255 3 N pz 183 -0.243433 7 N pz 5 0.211965 1 C pz Vector 35 Occ=0.000000D+00 E= 8.417597D-02 MO Center= -3.7D-01, 3.6D-01, -3.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.071129 1 C pz 104 -1.751458 4 C pz 191 -0.768452 7 N pz 100 0.465211 4 C pz 160 -0.436229 6 N px 162 0.435870 6 N pz 46 -0.386917 2 O pz 75 -0.361636 3 N pz 133 0.293022 5 O pz 226 0.258823 10 H s Vector 36 Occ=0.000000D+00 E= 9.178907D-02 MO Center= -2.7D-01, 9.6D-01, -8.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.838043 4 C pz 17 -0.925462 1 C pz 162 -0.739408 6 N pz 133 -0.657396 5 O pz 100 0.604842 4 C pz 75 -0.530732 3 N pz 191 0.498301 7 N pz 13 0.323265 1 C pz 96 0.289224 4 C pz 71 -0.239354 3 N pz Vector 37 Occ=0.000000D+00 E= 9.637436D-02 MO Center= 2.4D-02, -7.9D-01, 9.2D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -7.199571 7 N s 72 6.658407 3 N s 14 5.212945 1 C s 159 4.650730 6 N s 16 -4.491775 1 C py 101 -3.761919 4 C s 207 -3.726012 8 H s 103 3.485894 4 C py 43 -3.049520 2 O s 102 2.913793 4 C px Vector 38 Occ=0.000000D+00 E= 1.088676D-01 MO Center= -1.4D-01, 9.5D-01, -6.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.510230 6 N s 14 8.344726 1 C s 101 -7.772823 4 C s 102 -6.489267 4 C px 72 -3.412831 3 N s 227 3.121030 10 H s 103 3.048847 4 C py 217 -3.022544 9 H s 188 -2.674497 7 N s 15 -2.374535 1 C px Vector 39 Occ=0.000000D+00 E= 1.178067D-01 MO Center= 7.8D-02, -9.8D-01, 1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.164650 4 C s 14 -17.339566 1 C s 188 11.920059 7 N s 16 -10.588820 1 C py 159 -8.514085 6 N s 103 -7.779129 4 C py 207 -3.205130 8 H s 74 -2.796742 3 N py 190 2.720129 7 N py 161 2.615689 6 N py Vector 40 Occ=0.000000D+00 E= 1.366161D-01 MO Center= -2.5D-02, 1.6D-01, 2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 3.632235 6 N s 188 -2.540571 7 N s 14 2.325934 1 C s 73 -2.326329 3 N px 16 2.302226 1 C py 101 -2.143676 4 C s 72 -1.775108 3 N s 160 -1.501820 6 N px 217 -1.454132 9 H s 161 -1.437707 6 N py Vector 41 Occ=0.000000D+00 E= 1.380853D-01 MO Center= -2.4D+00, 1.7D-01, -4.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.200113 6 N s 14 8.969273 1 C s 16 7.024749 1 C py 101 -7.011566 4 C s 73 -6.090964 3 N px 188 -5.675688 7 N s 217 -4.835290 9 H s 72 -4.800357 3 N s 103 3.217406 4 C py 160 -3.093381 6 N px Vector 42 Occ=0.000000D+00 E= 1.439717D-01 MO Center= 1.1D+00, 4.9D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.246083 1 C s 188 7.246080 7 N s 159 -6.506218 6 N s 161 5.171053 6 N py 101 -4.292868 4 C s 190 3.693722 7 N py 160 3.597765 6 N px 227 -2.514809 10 H s 72 2.353161 3 N s 74 1.858039 3 N py Vector 43 Occ=0.000000D+00 E= 1.527749D-01 MO Center= 1.7D+00, 5.0D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.224096 7 N s 159 -6.912527 6 N s 160 -4.407695 6 N px 190 4.254510 7 N py 227 3.414630 10 H s 73 -3.344704 3 N px 101 -2.969414 4 C s 161 2.592953 6 N py 16 -1.967771 1 C py 97 -1.917888 4 C s Vector 44 Occ=0.000000D+00 E= 1.726425D-01 MO Center= -3.9D-01, -1.2D+00, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 15.927285 4 C s 16 -12.268448 1 C py 14 -9.664839 1 C s 159 -6.688038 6 N s 10 5.268612 1 C s 103 -5.148096 4 C py 188 4.728469 7 N s 207 -4.050575 8 H s 190 3.707873 7 N py 160 -2.478956 6 N px Vector 45 Occ=0.000000D+00 E= 1.854003D-01 MO Center= 3.8D-01, -5.3D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 3.719617 4 C s 97 -3.331551 4 C s 15 -2.634901 1 C px 188 -2.474294 7 N s 189 2.409023 7 N px 103 -2.354590 4 C py 160 -2.144584 6 N px 72 -1.993228 3 N s 190 -1.999740 7 N py 43 -1.981174 2 O s Vector 46 Occ=0.000000D+00 E= 2.001966D-01 MO Center= 9.0D-02, 3.8D-02, -9.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.398275 4 C s 159 -6.320509 6 N s 72 -6.124387 3 N s 16 -5.398627 1 C py 14 -4.455113 1 C s 97 4.292211 4 C s 103 -3.991261 4 C py 188 1.971268 7 N s 73 -1.762380 3 N px 162 1.567981 6 N pz Vector 47 Occ=0.000000D+00 E= 2.009428D-01 MO Center= -1.7D-01, 3.4D-01, 9.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.356847 4 C s 16 -4.592495 1 C py 72 -4.502312 3 N s 159 -4.339255 6 N s 14 -4.075367 1 C s 103 -2.932333 4 C py 97 2.819713 4 C s 104 1.755388 4 C pz 75 -1.697911 3 N pz 162 -1.596219 6 N pz Vector 48 Occ=0.000000D+00 E= 2.078852D-01 MO Center= 6.5D-01, -8.0D-01, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.856669 7 N pz 162 -2.145922 6 N pz 17 -1.167524 1 C pz 75 0.859873 3 N pz 46 -0.685618 2 O pz 159 0.660200 6 N s 187 -0.588279 7 N pz 189 -0.426177 7 N px 104 0.399518 4 C pz 188 -0.341709 7 N s Vector 49 Occ=0.000000D+00 E= 2.179454D-01 MO Center= 1.4D-01, -1.1D+00, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.877545 1 C s 72 -8.805786 3 N s 16 6.055541 1 C py 188 -4.143606 7 N s 10 4.096167 1 C s 97 3.779881 4 C s 101 -3.506894 4 C s 206 2.987724 8 H s 159 -2.749863 6 N s 184 1.871215 7 N s Vector 50 Occ=0.000000D+00 E= 2.294367D-01 MO Center= -5.0D-01, 1.0D-01, -2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.195260 1 C s 16 5.370915 1 C py 74 5.387004 3 N py 15 -3.842765 1 C px 102 3.578235 4 C px 101 -3.193464 4 C s 190 -3.060845 7 N py 160 2.803429 6 N px 159 -2.416960 6 N s 161 -2.309195 6 N py Vector 51 Occ=0.000000D+00 E= 2.425362D-01 MO Center= -1.8D-01, -4.3D-01, 2.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 17.526620 6 N s 101 -11.623510 4 C s 14 8.843610 1 C s 72 -8.171752 3 N s 16 7.336447 1 C py 190 -6.267553 7 N py 188 -4.862188 7 N s 74 4.270476 3 N py 15 -3.853348 1 C px 43 -3.592469 2 O s Vector 52 Occ=0.000000D+00 E= 2.481968D-01 MO Center= -1.2D-01, -9.4D-01, -1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.524431 1 C s 16 8.032375 1 C py 101 -7.895443 4 C s 161 6.243003 6 N py 188 6.050073 7 N s 10 5.783770 1 C s 72 -5.645359 3 N s 159 -4.298849 6 N s 73 -2.985042 3 N px 97 2.770626 4 C s Vector 53 Occ=0.000000D+00 E= 2.507014D-01 MO Center= -6.3D-01, -1.2D+00, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.754282 1 C pz 46 -1.976210 2 O pz 14 1.859898 1 C s 101 -1.602173 4 C s 191 -1.601995 7 N pz 16 1.557673 1 C py 75 -1.289783 3 N pz 72 -1.140583 3 N s 10 0.815154 1 C s 133 -0.605526 5 O pz Vector 54 Occ=0.000000D+00 E= 2.700833D-01 MO Center= -3.6D-02, 2.4D-01, 5.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.628046 1 C s 159 6.145879 6 N s 188 -5.757555 7 N s 73 -4.655853 3 N px 216 -4.223069 9 H s 226 -3.891503 10 H s 10 3.678444 1 C s 74 3.463111 3 N py 97 2.542948 4 C s 101 -2.533959 4 C s Vector 55 Occ=0.000000D+00 E= 2.819525D-01 MO Center= -6.5D-02, 2.7D-01, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -10.993146 7 N s 14 10.561544 1 C s 101 -9.063710 4 C s 226 4.390803 10 H s 74 4.329766 3 N py 160 -4.067725 6 N px 43 -3.977072 2 O s 73 3.990185 3 N px 216 3.743253 9 H s 161 -3.531044 6 N py Vector 56 Occ=0.000000D+00 E= 2.935213D-01 MO Center= 4.8D-02, -5.6D-02, 5.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 14.411706 7 N s 72 -12.286997 3 N s 161 8.912117 6 N py 159 -8.220406 6 N s 216 6.037576 9 H s 73 5.192504 3 N px 101 -5.139644 4 C s 190 5.069887 7 N py 102 -4.825721 4 C px 14 4.221982 1 C s Vector 57 Occ=0.000000D+00 E= 3.041836D-01 MO Center= -6.1D-01, -4.3D-01, 1.1D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.885307 6 N s 188 -7.271701 7 N s 72 6.056117 3 N s 101 -4.127865 4 C s 160 -3.408140 6 N px 16 -2.873860 1 C py 45 -2.699063 2 O py 206 -2.362713 8 H s 130 -2.290710 5 O s 189 2.130791 7 N px Vector 58 Occ=0.000000D+00 E= 3.187251D-01 MO Center= 6.1D-02, 4.4D-01, 8.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -16.979199 7 N s 159 15.623309 6 N s 190 -8.572258 7 N py 101 7.828830 4 C s 14 -6.465106 1 C s 206 -4.587182 8 H s 103 -4.154878 4 C py 43 3.991725 2 O s 161 -3.943578 6 N py 97 3.618379 4 C s Vector 59 Occ=0.000000D+00 E= 3.206869D-01 MO Center= -3.3D-01, 1.7D+00, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 3.007918 4 C pz 188 2.939075 7 N s 159 -2.536473 6 N s 133 -2.450750 5 O pz 17 -2.251143 1 C pz 190 1.502957 7 N py 162 -1.358091 6 N pz 46 1.198910 2 O pz 101 -1.137082 4 C s 191 0.977516 7 N pz Vector 60 Occ=0.000000D+00 E= 3.355284D-01 MO Center= 3.2D-02, 9.5D-01, -5.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.008571 1 C s 101 -13.050964 4 C s 188 -7.840560 7 N s 72 6.017033 3 N s 73 5.766083 3 N px 103 5.454467 4 C py 16 5.222235 1 C py 97 -3.925205 4 C s 161 3.115229 6 N py 216 3.097298 9 H s Vector 61 Occ=0.000000D+00 E= 3.398523D-01 MO Center= -4.6D-02, 1.3D+00, -7.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 33.866610 6 N s 188 -31.505634 7 N s 14 17.393819 1 C s 101 -17.305375 4 C s 190 -9.679184 7 N py 103 8.571448 4 C py 161 -7.592048 6 N py 97 -6.099513 4 C s 16 5.779424 1 C py 73 4.407911 3 N px Vector 62 Occ=0.000000D+00 E= 3.497008D-01 MO Center= 2.1D-02, 1.1D+00, -6.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 21.153201 6 N s 188 -13.970143 7 N s 14 9.933342 1 C s 101 -9.807071 4 C s 160 -8.994004 6 N px 73 -7.755563 3 N px 161 -5.923970 6 N py 72 -5.712029 3 N s 103 5.573704 4 C py 16 4.730912 1 C py Vector 63 Occ=0.000000D+00 E= 3.645510D-01 MO Center= 1.1D-02, 3.6D-01, 3.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 29.314069 6 N s 188 -22.901071 7 N s 101 -20.678615 4 C s 14 18.265665 1 C s 16 15.537658 1 C py 72 -11.665438 3 N s 190 -10.794647 7 N py 161 -9.174123 6 N py 103 8.088372 4 C py 130 7.004798 5 O s Vector 64 Occ=0.000000D+00 E= 3.762955D-01 MO Center= -3.4D-01, -1.2D+00, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 15.047189 7 N s 43 -13.233851 2 O s 101 10.025227 4 C s 159 -9.538465 6 N s 16 -6.742756 1 C py 97 5.703683 4 C s 160 5.328520 6 N px 14 -4.186828 1 C s 161 4.136763 6 N py 74 -3.962618 3 N py Vector 65 Occ=0.000000D+00 E= 3.880219D-01 MO Center= 3.5D-02, -2.7D-01, 8.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.231246 4 C s 16 -9.056366 1 C py 160 -8.126559 6 N px 14 -6.634656 1 C s 188 6.422491 7 N s 159 -5.920026 6 N s 190 5.713300 7 N py 226 5.612903 10 H s 72 -5.501307 3 N s 10 5.412753 1 C s Vector 66 Occ=0.000000D+00 E= 4.035162D-01 MO Center= -6.4D-01, 1.2D+00, -1.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.079788 5 O s 188 -10.089429 7 N s 74 -6.493153 3 N py 161 -5.023900 6 N py 159 4.707319 6 N s 132 -4.304428 5 O py 97 -4.227219 4 C s 101 -3.399585 4 C s 190 -3.281692 7 N py 45 -3.093785 2 O py Vector 67 Occ=0.000000D+00 E= 4.761681D-01 MO Center= -4.6D-01, -3.4D-03, -3.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.904471 6 N s 101 -7.753059 4 C s 216 -6.568773 9 H s 73 -5.490912 3 N px 16 4.951592 1 C py 188 -4.825213 7 N s 130 4.252624 5 O s 14 4.057767 1 C s 12 3.438790 1 C py 43 3.093748 2 O s Vector 68 Occ=0.000000D+00 E= 5.057318D-01 MO Center= -3.8D-02, 3.1D-01, -1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.095230 6 N s 188 -12.899617 7 N s 97 -11.444649 4 C s 101 -9.806420 4 C s 14 7.801840 1 C s 10 7.532968 1 C s 190 -5.377065 7 N py 130 4.332656 5 O s 74 3.898682 3 N py 226 -3.877610 10 H s Vector 69 Occ=0.000000D+00 E= 5.217792D-01 MO Center= -2.5D-01, -6.9D-01, 5.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 6.605840 6 N s 10 6.092484 1 C s 97 -4.730911 4 C s 188 -4.510565 7 N s 206 -3.385189 8 H s 16 -3.057757 1 C py 130 2.508303 5 O s 43 -2.485749 2 O s 101 2.450086 4 C s 190 -2.412159 7 N py Vector 70 Occ=0.000000D+00 E= 5.368373D-01 MO Center= -1.2D-01, -1.6D-02, -1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.305490 4 C s 159 -4.578258 6 N s 10 3.280016 1 C s 101 3.170517 4 C s 72 -3.024284 3 N s 188 2.062636 7 N s 190 1.627677 7 N py 93 -1.562173 4 C s 11 1.436684 1 C px 184 -1.319276 7 N s Vector 71 Occ=0.000000D+00 E= 5.603784D-01 MO Center= 1.4D-02, -6.8D-01, 3.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 19.224037 1 C s 97 11.934763 4 C s 14 5.971913 1 C s 101 5.444402 4 C s 188 -5.286005 7 N s 6 -4.998281 1 C s 72 -4.819890 3 N s 43 -4.473967 2 O s 73 -4.395041 3 N px 184 -4.171277 7 N s Vector 72 Occ=0.000000D+00 E= 5.793988D-01 MO Center= -3.4D-01, -1.4D+00, 1.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -12.815008 3 N s 10 11.902290 1 C s 14 9.559103 1 C s 68 -6.200689 3 N s 16 5.840522 1 C py 206 5.630474 8 H s 74 4.706963 3 N py 12 4.579466 1 C py 97 4.174521 4 C s 216 3.695862 9 H s Vector 73 Occ=0.000000D+00 E= 6.007970D-01 MO Center= -2.7D-01, 9.1D-02, -1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.469026 7 N s 14 -2.322146 1 C s 10 -2.210460 1 C s 159 -2.159045 6 N s 72 1.886127 3 N s 100 -1.773202 4 C pz 190 1.477708 7 N py 16 -1.435570 1 C py 68 1.428514 3 N s 101 1.430527 4 C s Vector 74 Occ=0.000000D+00 E= 6.078738D-01 MO Center= 5.5D-01, -3.4D-02, 1.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.120285 7 N s 72 8.809355 3 N s 68 6.840681 3 N s 14 -6.607115 1 C s 16 -5.518684 1 C py 99 5.344195 4 C py 159 -5.234790 6 N s 190 5.054214 7 N py 130 -4.999744 5 O s 101 4.658046 4 C s Vector 75 Occ=0.000000D+00 E= 6.293251D-01 MO Center= -1.7D-01, -6.9D-01, 6.8D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.712830 4 C s 10 -3.451180 1 C s 188 3.335497 7 N s 159 -2.844170 6 N s 99 -2.072723 4 C py 160 1.985251 6 N px 43 1.888624 2 O s 155 -1.567647 6 N s 93 -1.492986 4 C s 68 -1.474344 3 N s Vector 76 Occ=0.000000D+00 E= 6.318395D-01 MO Center= -2.1D-02, -3.1D-01, 2.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.324879 4 C s 159 -9.652375 6 N s 188 8.714995 7 N s 10 -7.850981 1 C s 99 -5.648525 4 C py 43 5.436334 2 O s 160 5.094997 6 N px 155 -4.829610 6 N s 93 -4.327899 4 C s 68 -4.222033 3 N s Vector 77 Occ=0.000000D+00 E= 6.598430D-01 MO Center= -2.3D-01, 9.4D-01, -1.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.168540 6 N s 216 7.519331 9 H s 72 -6.405142 3 N s 73 5.931757 3 N px 226 -5.855796 10 H s 102 -5.618268 4 C px 101 -4.741586 4 C s 161 4.560418 6 N py 97 -4.238384 4 C s 98 -4.210020 4 C px Vector 78 Occ=0.000000D+00 E= 6.629246D-01 MO Center= 7.8D-02, -2.5D-01, 4.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.844771 4 C s 11 -6.192839 1 C px 72 -5.601100 3 N s 184 4.974471 7 N s 188 3.108501 7 N s 43 -3.087787 2 O s 93 -2.828756 4 C s 39 -2.706829 2 O s 189 -2.537389 7 N px 98 2.474189 4 C px Vector 79 Occ=0.000000D+00 E= 6.933307D-01 MO Center= -1.8D-01, -5.6D-01, 8.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 1.407749 4 C pz 26 -0.921238 1 C dxz 97 0.924417 4 C s 159 0.907899 6 N s 72 -0.875054 3 N s 75 -0.796854 3 N pz 162 -0.792579 6 N pz 104 0.775759 4 C pz 213 -0.698771 8 H pz 14 0.615769 1 C s Vector 80 Occ=0.000000D+00 E= 7.228550D-01 MO Center= -5.8D-01, 4.6D-01, -9.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.732351 3 N s 155 -5.586168 6 N s 101 -4.696739 4 C s 73 4.613296 3 N px 12 -4.515077 1 C py 69 3.679776 3 N px 98 3.528144 4 C px 184 -3.469343 7 N s 159 -3.390431 6 N s 10 -3.303686 1 C s Vector 81 Occ=0.000000D+00 E= 7.269584D-01 MO Center= 2.0D-01, 5.6D-01, 4.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 0.916961 4 C dxz 162 0.825189 6 N pz 184 -0.728977 7 N s 159 0.698034 6 N s 97 -0.604780 4 C s 233 -0.582910 10 H pz 223 0.502553 9 H pz 190 -0.418665 7 N py 104 -0.413295 4 C pz 12 0.392097 1 C py Vector 82 Occ=0.000000D+00 E= 7.323043D-01 MO Center= -2.9D-02, -5.7D-01, 7.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.833821 1 C s 101 -9.275220 4 C s 99 -6.464956 4 C py 72 -5.364575 3 N s 184 4.947934 7 N s 130 4.060253 5 O s 16 3.570278 1 C py 12 -3.256132 1 C py 161 3.033627 6 N py 70 -2.872782 3 N py Vector 83 Occ=0.000000D+00 E= 7.348063D-01 MO Center= -2.5D-01, 1.3D+00, -1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.290378 4 C s 101 8.960258 4 C s 130 -7.024092 5 O s 14 -5.440102 1 C s 10 5.074502 1 C s 99 5.037201 4 C py 98 -4.992645 4 C px 16 -4.053684 1 C py 160 -3.776063 6 N px 132 3.526308 5 O py Vector 84 Occ=0.000000D+00 E= 7.739909D-01 MO Center= -5.6D-02, 6.0D-01, -2.4D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 0.946517 4 C dxz 75 0.770490 3 N pz 155 -0.734594 6 N s 162 -0.732493 6 N pz 71 -0.599268 3 N pz 158 0.496123 6 N pz 154 -0.446953 6 N pz 67 0.429625 3 N pz 98 0.374258 4 C px 97 0.360475 4 C s Vector 85 Occ=0.000000D+00 E= 7.755111D-01 MO Center= 5.9D-01, 4.6D-02, 9.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 10.362951 6 N s 155 -6.818542 6 N s 101 -5.106775 4 C s 68 -4.638405 3 N s 160 -3.831304 6 N px 11 -3.683348 1 C px 73 -3.441559 3 N px 188 3.407502 7 N s 72 -3.379745 3 N s 98 -2.670593 4 C px Vector 86 Occ=0.000000D+00 E= 8.228782D-01 MO Center= 6.1D-01, 2.0D-01, 1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.513568 4 C s 188 9.984560 7 N s 159 -8.630204 6 N s 10 7.888185 1 C s 43 -6.063013 2 O s 68 -6.051290 3 N s 161 5.362827 6 N py 226 -4.685642 10 H s 160 4.605033 6 N px 156 3.625808 6 N px Vector 87 Occ=0.000000D+00 E= 8.315115D-01 MO Center= 2.7D-01, -1.7D-01, 3.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.323610 7 N s 187 1.209606 7 N pz 162 1.182919 6 N pz 191 -1.106012 7 N pz 159 -1.044952 6 N s 184 -1.020750 7 N s 71 -0.975083 3 N pz 10 0.895082 1 C s 75 0.865548 3 N pz 104 -0.801729 4 C pz Vector 88 Occ=0.000000D+00 E= 8.376042D-01 MO Center= -2.8D-01, -1.7D-02, 8.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.624459 3 N s 72 -10.628438 3 N s 188 8.684982 7 N s 184 -7.172620 7 N s 73 -4.813847 3 N px 155 -4.392900 6 N s 160 -4.056664 6 N px 64 -3.592030 3 N s 226 3.526364 10 H s 130 3.449677 5 O s Vector 89 Occ=0.000000D+00 E= 8.466300D-01 MO Center= 6.8D-01, -4.4D-01, 1.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.915358 6 N s 188 -18.333212 7 N s 14 10.629241 1 C s 101 -9.375424 4 C s 10 9.226842 1 C s 160 -6.856255 6 N px 155 -6.388241 6 N s 73 -4.677600 3 N px 72 -3.928004 3 N s 161 -3.645661 6 N py Vector 90 Occ=0.000000D+00 E= 8.575382D-01 MO Center= 4.5D-01, -2.2D-01, 4.1D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -9.242249 7 N s 159 8.873327 6 N s 101 -5.755084 4 C s 14 4.870144 1 C s 68 4.246088 3 N s 97 -3.897167 4 C s 184 3.411604 7 N s 155 -2.520906 6 N s 10 -2.431768 1 C s 161 -2.233064 6 N py Vector 91 Occ=0.000000D+00 E= 8.629135D-01 MO Center= -2.6D-01, -4.3D-01, 1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.470902 1 C s 188 7.476251 7 N s 101 7.006282 4 C s 68 -6.838514 3 N s 184 -6.798787 7 N s 14 -5.878255 1 C s 73 -5.526390 3 N px 159 -5.056319 6 N s 12 4.407879 1 C py 16 -4.162149 1 C py Vector 92 Occ=0.000000D+00 E= 8.700674D-01 MO Center= -3.2D-01, -9.3D-01, 9.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.099779 1 C dxz 213 -0.735885 8 H pz 71 -0.660123 3 N pz 191 0.575767 7 N pz 162 -0.561617 6 N pz 17 -0.541650 1 C pz 223 0.528757 9 H pz 187 -0.482245 7 N pz 104 0.415649 4 C pz 158 0.382000 6 N pz Vector 93 Occ=0.000000D+00 E= 9.229770D-01 MO Center= 1.8D-01, -4.4D-01, 1.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 14.279250 6 N s 159 -10.521127 6 N s 101 9.036824 4 C s 16 -7.570729 1 C py 14 -7.404431 1 C s 43 -7.421789 2 O s 188 6.016625 7 N s 97 -5.907541 4 C s 184 -5.448981 7 N s 72 5.083051 3 N s Vector 94 Occ=0.000000D+00 E= 9.498926D-01 MO Center= -4.1D-01, -1.1D-01, -4.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.406764 7 N s 10 -9.258014 1 C s 11 -6.997502 1 C px 155 -6.441858 6 N s 68 6.082121 3 N s 12 -5.788008 1 C py 43 -5.686938 2 O s 188 -4.724625 7 N s 185 -4.362969 7 N px 97 -4.264073 4 C s Vector 95 Occ=0.000000D+00 E= 9.554070D-01 MO Center= 3.2D-01, -2.1D-01, 1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.623571 6 N s 188 -2.588077 7 N s 184 2.216342 7 N s 155 -1.490052 6 N s 158 -1.450166 6 N pz 71 1.415055 3 N pz 187 1.393157 7 N pz 161 -1.075767 6 N py 130 1.008678 5 O s 99 -0.935697 4 C py Vector 96 Occ=0.000000D+00 E= 9.707126D-01 MO Center= 6.5D-01, -1.3D-01, 1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 19.016450 6 N s 188 -17.946440 7 N s 155 -10.798689 6 N s 10 7.968320 1 C s 99 -7.750123 4 C py 14 7.356459 1 C s 101 -6.871423 4 C s 190 -6.710523 7 N py 130 6.517479 5 O s 68 -6.071319 3 N s Vector 97 Occ=0.000000D+00 E= 1.008076D+00 MO Center= -3.4D-01, -7.8D-01, 5.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -7.388898 7 N s 10 7.141254 1 C s 69 -5.609850 3 N px 97 5.251830 4 C s 68 -4.446259 3 N s 99 -4.098904 4 C py 39 -3.423627 2 O s 159 -3.227590 6 N s 155 -3.201575 6 N s 11 3.071006 1 C px Vector 98 Occ=0.000000D+00 E= 1.031222D+00 MO Center= -3.7D-02, 2.1D-01, 1.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.348144 1 C dyz 71 -1.185936 3 N pz 158 -1.113505 6 N pz 115 0.817942 4 C dyz 100 0.650018 4 C pz 156 0.579584 6 N px 187 0.571840 7 N pz 13 0.554232 1 C pz 223 0.474376 9 H pz 191 -0.457809 7 N pz Vector 99 Occ=0.000000D+00 E= 1.064028D+00 MO Center= 2.1D-02, 1.4D-01, 2.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.528973 2 O s 101 -5.295159 4 C s 126 -4.624859 5 O s 97 -4.569717 4 C s 99 4.526929 4 C py 39 -4.334119 2 O s 16 3.453337 1 C py 155 3.162288 6 N s 93 3.143747 4 C s 14 3.051128 1 C s Vector 100 Occ=0.000000D+00 E= 1.071677D+00 MO Center= -9.4D-02, 4.9D-01, -4.8D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 5.983118 5 O s 99 -5.782490 4 C py 43 5.426802 2 O s 188 -3.248572 7 N s 126 3.215200 5 O s 128 -3.016051 5 O py 160 2.731996 6 N px 68 -2.663061 3 N s 12 2.539759 1 C py 226 -2.421416 10 H s Vector 101 Occ=0.000000D+00 E= 1.092672D+00 MO Center= -4.6D-01, -5.0D-03, 8.5D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.313776 7 N s 188 3.540637 7 N s 159 -3.042265 6 N s 11 -2.664419 1 C px 101 2.310119 4 C s 156 2.239423 6 N px 97 2.089940 4 C s 68 -1.916315 3 N s 185 -1.840428 7 N px 43 -1.816535 2 O s Vector 102 Occ=0.000000D+00 E= 1.099063D+00 MO Center= -6.1D-01, -5.4D-01, -4.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.813688 7 N s 184 7.899555 7 N s 159 -7.255325 6 N s 101 7.192709 4 C s 43 -5.329195 2 O s 11 -5.274018 1 C px 14 -5.243714 1 C s 16 -4.820752 1 C py 68 -4.619631 3 N s 97 4.539566 4 C s Vector 103 Occ=0.000000D+00 E= 1.113133D+00 MO Center= -5.2D-01, -5.1D-01, 8.9D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.915573 7 N s 10 -6.904645 1 C s 101 -5.529823 4 C s 14 4.573908 1 C s 97 4.523773 4 C s 69 4.482834 3 N px 16 4.013800 1 C py 188 -3.301923 7 N s 103 2.839944 4 C py 185 -2.714434 7 N px Vector 104 Occ=0.000000D+00 E= 1.152068D+00 MO Center= -7.5D-01, -1.3D+00, 7.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.857910 2 O pz 71 1.372204 3 N pz 17 1.213575 1 C pz 46 -1.159585 2 O pz 115 0.963485 4 C dyz 100 -0.796460 4 C pz 26 0.786753 1 C dxz 38 -0.633094 2 O pz 184 0.634809 7 N s 133 0.580625 5 O pz Vector 105 Occ=0.000000D+00 E= 1.181906D+00 MO Center= -4.8D-01, 7.1D-01, -8.9D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.260886 2 O s 184 -6.494422 7 N s 11 4.679279 1 C px 126 4.223434 5 O s 130 -3.664723 5 O s 12 3.280125 1 C py 155 2.234075 6 N s 14 2.213813 1 C s 72 2.197820 3 N s 226 -2.061123 10 H s Vector 106 Occ=0.000000D+00 E= 1.201180D+00 MO Center= -3.6D-01, -1.3D-01, -5.5D-03, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.331206 4 C s 68 -12.958505 3 N s 155 -8.864035 6 N s 184 8.255517 7 N s 11 -6.568689 1 C px 99 -5.679249 4 C py 72 -5.551497 3 N s 69 -4.966478 3 N px 156 4.351625 6 N px 12 3.333799 1 C py Vector 107 Occ=0.000000D+00 E= 1.218462D+00 MO Center= -1.5D-01, 1.3D+00, 2.2D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.127940 1 C s 68 -1.968364 3 N s 157 -1.949746 6 N py 97 1.881450 4 C s 184 -1.831232 7 N s 129 1.478412 5 O pz 12 1.413506 1 C py 6 -1.367661 1 C s 74 1.276991 3 N py 29 -1.190750 1 C dzz Vector 108 Occ=0.000000D+00 E= 1.224019D+00 MO Center= -1.0D-01, 7.9D-01, -1.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.229615 1 C s 68 -3.212357 3 N s 157 -2.297225 6 N py 188 -2.225969 7 N s 97 2.137531 4 C s 6 -2.032854 1 C s 29 -1.995374 1 C dzz 12 1.969779 1 C py 74 1.922515 3 N py 14 1.889617 1 C s Vector 109 Occ=0.000000D+00 E= 1.249035D+00 MO Center= 1.3D-01, 1.2D+00, -3.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.868558 7 N s 157 -2.503801 6 N py 101 2.414940 4 C s 14 -2.363596 1 C s 184 -2.251550 7 N s 126 -2.190468 5 O s 68 2.012455 3 N s 97 1.996683 4 C s 99 1.761756 4 C py 39 1.632998 2 O s Vector 110 Occ=0.000000D+00 E= 1.257289D+00 MO Center= 8.1D-03, 8.5D-01, -6.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.456404 4 C s 101 2.756353 4 C s 10 2.369724 1 C s 72 -2.348126 3 N s 157 -2.310337 6 N py 126 -2.238345 5 O s 188 2.225959 7 N s 127 -1.723145 5 O px 39 1.680107 2 O s 14 -1.604363 1 C s Vector 111 Occ=0.000000D+00 E= 1.307363D+00 MO Center= -5.5D-01, -9.5D-02, -2.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.809531 2 O s 126 -9.592350 5 O s 159 -9.035119 6 N s 12 8.061822 1 C py 97 7.906655 4 C s 188 7.469837 7 N s 184 -6.996271 7 N s 10 -5.982627 1 C s 11 6.010430 1 C px 155 5.460354 6 N s Vector 112 Occ=0.000000D+00 E= 1.331807D+00 MO Center= -5.3D-02, -9.4D-02, 6.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.504907 1 C s 97 -12.563422 4 C s 12 8.947058 1 C py 159 8.598350 6 N s 188 -7.699974 7 N s 39 6.692611 2 O s 68 -6.359388 3 N s 70 5.000674 3 N py 72 -4.609920 3 N s 157 4.453722 6 N py Vector 113 Occ=0.000000D+00 E= 1.367278D+00 MO Center= 9.3D-02, 3.9D-02, 1.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.134977 7 N s 157 3.727243 6 N py 12 -3.134579 1 C py 98 -2.941721 4 C px 70 -2.853434 3 N py 97 2.360893 4 C s 99 -2.366219 4 C py 43 -2.275753 2 O s 126 2.122098 5 O s 10 2.066441 1 C s Vector 114 Occ=0.000000D+00 E= 1.373593D+00 MO Center= 2.5D-01, 2.9D-02, 8.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.169668 7 N s 157 6.013435 6 N py 98 -4.497878 4 C px 10 4.414615 1 C s 12 -4.132924 1 C py 126 3.523913 5 O s 159 3.530406 6 N s 99 -3.376816 4 C py 70 -3.176142 3 N py 43 -2.953315 2 O s Vector 115 Occ=0.000000D+00 E= 1.416769D+00 MO Center= -2.3D-01, -1.5D+00, 1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.079067 1 C s 39 6.851705 2 O s 97 5.929825 4 C s 6 -4.742069 1 C s 11 4.178419 1 C px 184 -4.199184 7 N s 101 3.822790 4 C s 27 -3.772684 1 C dyy 24 -3.318989 1 C dxx 29 -2.994371 1 C dzz Vector 116 Occ=0.000000D+00 E= 1.436456D+00 MO Center= -2.7D-01, -1.3D-01, -3.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.173211 4 C s 184 -2.495305 7 N s 155 2.283943 6 N s 99 2.006154 4 C py 39 1.718467 2 O s 86 1.726277 3 N dyz 10 1.687612 1 C s 68 1.643640 3 N s 101 1.612175 4 C s 126 -1.461182 5 O s Vector 117 Occ=0.000000D+00 E= 1.438166D+00 MO Center= 2.2D-01, 6.1D-01, -1.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 11.949224 4 C py 10 10.857735 1 C s 126 -10.076792 5 O s 97 7.184600 4 C s 155 6.308807 6 N s 68 6.273020 3 N s 130 -6.269075 5 O s 69 4.691559 3 N px 184 -3.787393 7 N s 43 -3.742714 2 O s Vector 118 Occ=0.000000D+00 E= 1.447801D+00 MO Center= -8.4D-01, 3.6D-01, -8.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 -6.384873 9 H s 10 6.288649 1 C s 73 -4.594537 3 N px 226 4.254852 10 H s 72 3.809013 3 N s 68 3.158068 3 N s 160 -3.156919 6 N px 98 3.021549 4 C px 159 -2.799725 6 N s 221 -2.641079 9 H px Vector 119 Occ=0.000000D+00 E= 1.509034D+00 MO Center= -2.5D-01, 3.5D-01, -2.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.127362 5 O s 184 8.426854 7 N s 155 -7.814787 6 N s 99 -7.670643 4 C py 159 -6.133476 6 N s 157 3.308099 6 N py 12 -3.246837 1 C py 98 3.107824 4 C px 11 -2.800458 1 C px 128 -2.696031 5 O py Vector 120 Occ=0.000000D+00 E= 1.528031D+00 MO Center= 3.5D-02, -1.4D-01, 6.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.206824 4 C s 156 -4.650724 6 N px 101 4.109162 4 C s 10 3.972681 1 C s 93 -3.876568 4 C s 98 -3.711688 4 C px 72 -3.525879 3 N s 111 -3.127695 4 C dxx 114 -3.140410 4 C dyy 130 -3.052184 5 O s Vector 121 Occ=0.000000D+00 E= 1.561626D+00 MO Center= -1.3D-01, 5.4D-01, 2.1D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -7.314961 6 N s 126 6.841443 5 O s 101 6.176998 4 C s 70 6.099866 3 N py 97 5.245358 4 C s 188 5.224304 7 N s 93 -4.945469 4 C s 11 -4.788111 1 C px 39 -4.344950 2 O s 111 -4.086670 4 C dxx Vector 122 Occ=0.000000D+00 E= 1.570517D+00 MO Center= -3.8D-01, 3.2D-01, -5.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.628094 6 N s 126 3.403701 5 O s 70 2.804269 3 N py 188 2.784618 7 N s 97 2.624635 4 C s 101 2.394500 4 C s 99 -2.294924 4 C py 14 -2.228642 1 C s 98 2.092895 4 C px 10 -2.054225 1 C s Vector 123 Occ=0.000000D+00 E= 1.580253D+00 MO Center= -9.9D-02, -3.5D-01, 8.5D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.978426 4 C s 68 -11.327548 3 N s 10 9.892319 1 C s 99 -9.572961 4 C py 72 -9.062206 3 N s 69 -7.309034 3 N px 155 -6.818906 6 N s 156 5.907317 6 N px 126 4.844750 5 O s 14 4.797568 1 C s Vector 124 Occ=0.000000D+00 E= 1.587063D+00 MO Center= 8.8D-02, -2.4D-01, 7.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.236571 4 C s 10 6.049628 1 C s 68 -5.604026 3 N s 72 -4.526055 3 N s 99 -3.783409 4 C py 69 -3.437606 3 N px 14 2.617198 1 C s 73 -1.973989 3 N px 24 -1.882212 1 C dxx 156 1.879161 6 N px Vector 125 Occ=0.000000D+00 E= 1.598885D+00 MO Center= 2.5D-01, 3.9D-01, -9.1D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.152733 4 C s 99 -8.728537 4 C py 126 7.910194 5 O s 155 -7.405424 6 N s 156 7.422661 6 N px 188 6.833710 7 N s 159 -6.762426 6 N s 10 -5.764741 1 C s 225 -5.386982 10 H s 160 5.217424 6 N px Vector 126 Occ=0.000000D+00 E= 1.647218D+00 MO Center= 7.9D-02, -1.8D-02, 5.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.912987 3 N s 155 -6.431537 6 N s 184 -5.660471 7 N s 69 4.882479 3 N px 156 4.161321 6 N px 11 4.038287 1 C px 126 -3.366809 5 O s 101 -3.333763 4 C s 215 2.923462 9 H s 10 -2.873774 1 C s Vector 127 Occ=0.000000D+00 E= 1.716667D+00 MO Center= 6.4D-01, 1.1D-01, 1.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 1.584366 7 N dyz 173 1.490178 6 N dyz 171 1.379004 6 N dxz 187 1.273144 7 N pz 158 -1.027385 6 N pz 155 1.018243 6 N s 200 -0.855244 7 N dxz 99 0.790179 4 C py 97 -0.651149 4 C s 13 -0.647504 1 C pz Vector 128 Occ=0.000000D+00 E= 1.747708D+00 MO Center= -1.4D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.442456 3 N s 12 -6.535534 1 C py 69 5.722367 3 N px 10 -4.357495 1 C s 39 -4.230311 2 O s 184 4.005737 7 N s 72 3.707704 3 N s 156 -3.482633 6 N px 155 3.218866 6 N s 97 -3.114554 4 C s Vector 129 Occ=0.000000D+00 E= 1.828047D+00 MO Center= 1.5D-01, 2.8D-01, 3.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.426263 3 N s 97 -8.022423 4 C s 10 -5.102314 1 C s 159 4.587333 6 N s 70 -3.307321 3 N py 98 -3.046956 4 C px 155 3.019249 6 N s 184 2.885684 7 N s 188 -2.678436 7 N s 69 2.591968 3 N px Vector 130 Occ=0.000000D+00 E= 1.849484D+00 MO Center= -5.0D-01, -2.4D-01, -1.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.248679 4 C s 55 1.211216 2 O dxz 113 -1.207340 4 C dxz 142 1.072549 5 O dxz 68 -0.869428 3 N s 155 -0.854528 6 N s 57 -0.753552 2 O dyz 26 -0.726633 1 C dxz 71 -0.697693 3 N pz 173 0.606866 6 N dyz Vector 131 Occ=0.000000D+00 E= 1.885458D+00 MO Center= -2.8D-02, 5.0D-02, 2.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.865752 7 N s 10 -9.815981 1 C s 68 6.923851 3 N s 14 -5.935920 1 C s 69 5.315236 3 N px 101 4.884013 4 C s 11 -4.799044 1 C px 12 -4.081653 1 C py 97 -4.038554 4 C s 72 3.995161 3 N s Vector 132 Occ=0.000000D+00 E= 1.942084D+00 MO Center= 4.1D-01, -5.6D-01, 1.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.467371 7 N s 155 -9.356687 6 N s 186 6.370127 7 N py 157 5.551827 6 N py 10 -5.395058 1 C s 99 -4.398973 4 C py 97 4.021350 4 C s 180 -3.786061 7 N s 188 -3.730033 7 N s 12 -3.669572 1 C py Vector 133 Occ=0.000000D+00 E= 1.960565D+00 MO Center= -1.0D-01, 1.4D-01, 1.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.218847 3 N s 155 5.451852 6 N s 87 -2.801359 3 N dzz 12 -2.640818 1 C py 72 -2.598750 3 N s 97 -2.487857 4 C s 215 -2.247774 9 H s 64 -2.190199 3 N s 184 2.043295 7 N s 24 -2.021973 1 C dxx Vector 134 Occ=0.000000D+00 E= 2.012523D+00 MO Center= 2.3D-01, -6.5D-02, 7.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -10.956857 7 N s 155 10.045376 6 N s 11 5.595257 1 C px 185 4.748128 7 N px 68 3.979473 3 N s 98 -3.080172 4 C px 156 -3.027374 6 N px 97 -2.400899 4 C s 188 -2.402536 7 N s 10 2.252878 1 C s Vector 135 Occ=0.000000D+00 E= 2.021616D+00 MO Center= -1.6D-01, -9.8D-02, 3.9D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.727600 7 N s 155 -1.938083 6 N s 113 1.724428 4 C dxz 26 -1.510712 1 C dxz 86 1.451553 3 N dyz 173 -1.128496 6 N dyz 28 1.110698 1 C dyz 55 1.090175 2 O dxz 202 -1.085163 7 N dyz 142 -0.931457 5 O dxz Vector 136 Occ=0.000000D+00 E= 2.043270D+00 MO Center= 3.0D-01, 9.2D-02, 7.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 16.486832 6 N s 159 -13.371144 6 N s 188 7.824794 7 N s 68 -6.708623 3 N s 101 5.399397 4 C s 72 5.156678 3 N s 14 -4.179078 1 C s 160 4.077588 6 N px 225 -4.018321 10 H s 73 3.808310 3 N px Vector 137 Occ=0.000000D+00 E= 2.048569D+00 MO Center= -4.6D-01, -9.4D-01, 4.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.268935 6 N s 159 -5.093694 6 N s 188 3.150282 7 N s 68 -2.766503 3 N s 28 2.134721 1 C dyz 160 1.933437 6 N px 101 1.888875 4 C s 57 1.656220 2 O dyz 72 1.632235 3 N s 161 1.584295 6 N py Vector 138 Occ=0.000000D+00 E= 2.115685D+00 MO Center= 1.4D-01, -4.2D-01, 9.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.944684 3 N s 10 -4.791713 1 C s 99 3.773885 4 C py 157 -3.304379 6 N py 186 -3.025300 7 N py 155 2.940366 6 N s 159 -2.945381 6 N s 201 -2.697062 7 N dyy 184 2.578141 7 N s 185 -2.556489 7 N px Vector 139 Occ=0.000000D+00 E= 2.142393D+00 MO Center= 8.9D-03, 1.1D-01, 2.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.861098 9 H s 72 5.991615 3 N s 39 -5.295863 2 O s 159 5.123344 6 N s 188 -4.884493 7 N s 225 4.817182 10 H s 114 4.711814 4 C dyy 184 4.091299 7 N s 126 -3.997853 5 O s 82 -3.814449 3 N dxx Vector 140 Occ=0.000000D+00 E= 2.175191D+00 MO Center= -2.4D-01, -5.2D-01, 6.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.829204 2 O s 184 5.148522 7 N s 205 -4.596123 8 H s 114 4.265373 4 C dyy 68 3.488115 3 N s 225 3.326019 10 H s 40 3.293462 2 O px 27 -3.095029 1 C dyy 25 -2.893779 1 C dxy 155 -2.669831 6 N s Vector 141 Occ=0.000000D+00 E= 2.209258D+00 MO Center= 2.1D-01, -7.7D-01, 1.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.015548 7 N s 188 -8.218661 7 N s 155 -6.458551 6 N s 159 4.272918 6 N s 25 3.946576 1 C dxy 68 -3.916353 3 N s 180 -3.712286 7 N s 14 3.537100 1 C s 203 -3.056701 7 N dzz 198 -2.951082 7 N dxx Vector 142 Occ=0.000000D+00 E= 2.226709D+00 MO Center= -1.5D-01, 1.5D+00, -1.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 2.775887 4 C dyz 144 2.058875 5 O dyz 129 -1.338932 5 O pz 184 -0.956758 7 N s 171 -0.940850 6 N dxz 26 0.724305 1 C dxz 158 0.689355 6 N pz 28 0.659846 1 C dyz 114 0.652327 4 C dyy 173 -0.638285 6 N dyz Vector 143 Occ=0.000000D+00 E= 2.245372D+00 MO Center= 3.6D-01, -1.6D-01, 9.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.738685 7 N s 184 -5.189445 7 N s 14 -3.132852 1 C s 215 3.125227 9 H s 130 -2.717416 5 O s 12 -2.587020 1 C py 43 -2.558179 2 O s 225 2.507443 10 H s 159 -2.374380 6 N s 99 2.352668 4 C py Vector 144 Occ=0.000000D+00 E= 2.389953D+00 MO Center= 1.5D-01, 4.8D-01, 1.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.571368 6 N s 155 -5.494179 6 N s 188 -5.396712 7 N s 39 -4.921022 2 O s 225 -4.319259 10 H s 169 3.910543 6 N dxx 72 -3.860966 3 N s 112 3.877800 4 C dxy 10 3.583971 1 C s 151 3.525002 6 N s Vector 145 Occ=0.000000D+00 E= 2.401443D+00 MO Center= -4.7D-01, -1.0D+00, 7.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 5.273298 8 H s 215 -4.674906 9 H s 155 -3.579082 6 N s 68 -3.335530 3 N s 69 -3.319080 3 N px 82 3.294950 3 N dxx 39 -3.128315 2 O s 159 3.040289 6 N s 41 2.616568 2 O py 70 2.627415 3 N py Vector 146 Occ=0.000000D+00 E= 2.548922D+00 MO Center= -2.4D-01, -9.6D-01, 1.0D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.659230 2 O s 225 -4.115974 10 H s 12 3.934946 1 C py 41 3.324324 2 O py 156 2.857773 6 N px 157 2.676697 6 N py 11 2.501954 1 C px 6 -2.452961 1 C s 27 -2.385513 1 C dyy 40 2.390263 2 O px Vector 147 Occ=0.000000D+00 E= 2.597322D+00 MO Center= -4.2D-01, -1.2D+00, 9.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.120996 2 O s 25 -4.162114 1 C dxy 12 3.085577 1 C py 14 2.192417 1 C s 184 2.183023 7 N s 205 -2.185600 8 H s 41 2.052941 2 O py 24 -1.978592 1 C dxx 68 -1.781842 3 N s 6 -1.697693 1 C s Vector 148 Occ=0.000000D+00 E= 2.669004D+00 MO Center= 4.6D-02, 1.2D+00, -7.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.079683 4 C dxy 159 -3.761237 6 N s 188 2.998193 7 N s 25 2.937154 1 C dxy 126 2.659332 5 O s 14 -2.315181 1 C s 101 2.270222 4 C s 155 2.225150 6 N s 39 -2.144972 2 O s 172 -1.883619 6 N dyy Vector 149 Occ=0.000000D+00 E= 2.714982D+00 MO Center= -2.5D-01, 1.9D+00, -1.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.044265 5 O s 99 -7.403021 4 C py 128 -6.224572 5 O py 39 -6.081803 2 O s 184 5.060885 7 N s 93 -4.640769 4 C s 12 -4.574903 1 C py 155 -4.450389 6 N s 114 -4.129185 4 C dyy 97 -3.433886 4 C s Vector 150 Occ=0.000000D+00 E= 2.808206D+00 MO Center= -6.4D-01, -1.8D+00, 1.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.603417 4 C s 68 -4.482092 3 N s 14 -4.400712 1 C s 16 -4.227870 1 C py 39 3.492289 2 O s 43 -3.445776 2 O s 10 2.933000 1 C s 188 2.926275 7 N s 72 2.423077 3 N s 159 -2.410245 6 N s Vector 151 Occ=0.000000D+00 E= 2.883941D+00 MO Center= -2.4D-01, -5.1D-01, 5.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.656850 1 C pz 5 -1.173059 1 C pz 96 0.813151 4 C pz 68 0.582875 3 N s 92 -0.582020 4 C pz 13 -0.565980 1 C pz 97 -0.540088 4 C s 84 -0.524205 3 N dxz 160 -0.500061 6 N px 75 0.497560 3 N pz Vector 152 Occ=0.000000D+00 E= 2.909113D+00 MO Center= -1.9D-01, 7.1D-01, -6.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.679238 4 C pz 92 -1.142479 4 C pz 9 -0.850336 1 C pz 100 -0.755451 4 C pz 144 0.609054 5 O dyz 5 0.578117 1 C pz 115 0.485779 4 C dyz 129 -0.413143 5 O pz 13 0.409997 1 C pz 57 0.398406 2 O dyz Vector 153 Occ=0.000000D+00 E= 3.089792D+00 MO Center= 2.2D-02, 5.2D-01, -7.4D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.333421 7 N s 69 5.113810 3 N px 215 5.011601 9 H s 225 -4.785297 10 H s 156 4.115054 6 N px 159 -4.065915 6 N s 188 2.662787 7 N s 11 -2.560685 1 C px 72 2.402630 3 N s 14 -2.226293 1 C s Vector 154 Occ=0.000000D+00 E= 3.197543D+00 MO Center= -5.7D-01, 6.0D-01, -1.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.448678 5 O s 39 5.302096 2 O s 43 -3.230815 2 O s 99 -2.215788 4 C py 143 -2.195374 5 O dyy 140 -2.061237 5 O dxx 145 -2.047938 5 O dzz 130 -1.855465 5 O s 184 -1.838216 7 N s 155 -1.742267 6 N s Vector 155 Occ=0.000000D+00 E= 3.232217D+00 MO Center= -6.3D-01, -1.8D-01, -3.8D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.459668 5 O s 39 -7.187838 2 O s 12 -3.221958 1 C py 184 2.924946 7 N s 99 -2.674140 4 C py 159 2.303660 6 N s 155 -2.095555 6 N s 188 -2.104462 7 N s 53 2.018528 2 O dxx 56 1.880442 2 O dyy Vector 156 Occ=0.000000D+00 E= 3.249095D+00 MO Center= -1.8D-01, -3.3D-01, 4.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.764333 5 O s 20 1.556126 1 C dxz 39 -1.498541 2 O s 26 -0.994773 1 C dxz 99 -0.979068 4 C py 155 -0.799504 6 N s 184 0.793614 7 N s 107 -0.694158 4 C dxz 109 -0.645431 4 C dyz 68 -0.544927 3 N s Vector 157 Occ=0.000000D+00 E= 3.272767D+00 MO Center= -2.5D-01, 5.7D-02, 5.2D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.696599 2 O s 184 -2.466921 7 N s 126 -2.329812 5 O s 99 2.079290 4 C py 155 1.975984 6 N s 72 1.787503 3 N s 69 1.719308 3 N px 114 -1.466544 4 C dyy 22 -1.338947 1 C dyz 68 1.330380 3 N s Vector 158 Occ=0.000000D+00 E= 3.294254D+00 MO Center= -1.3D-01, 5.8D-01, -3.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.121647 7 N s 99 -4.591117 4 C py 126 4.241663 5 O s 72 -4.123728 3 N s 155 -4.021136 6 N s 39 -3.805172 2 O s 69 -3.636788 3 N px 68 -3.583663 3 N s 156 3.099526 6 N px 114 3.029382 4 C dyy Vector 159 Occ=0.000000D+00 E= 3.325467D+00 MO Center= -2.0D-01, 4.7D-01, -4.7D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.252043 7 N s 99 -1.672103 4 C py 155 -1.575746 6 N s 126 1.490880 5 O s 107 1.353922 4 C dxz 72 -1.209059 3 N s 68 -1.189284 3 N s 113 -1.181501 4 C dxz 157 1.170513 6 N py 39 -1.137828 2 O s Vector 160 Occ=0.000000D+00 E= 3.401062D+00 MO Center= -2.9D-01, 4.3D-01, -4.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.359619 4 C s 68 -3.938979 3 N s 155 -3.402344 6 N s 99 -3.322071 4 C py 184 3.147310 7 N s 10 -2.401719 1 C s 11 -2.072800 1 C px 130 1.575383 5 O s 159 -1.503883 6 N s 95 1.489011 4 C py Vector 161 Occ=0.000000D+00 E= 3.440812D+00 MO Center= -1.6D-01, 5.0D-01, -3.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.525938 4 C dyz 115 -1.270175 4 C dyz 28 -1.024953 1 C dyz 22 1.002584 1 C dyz 26 -0.786431 1 C dxz 10 -0.740840 1 C s 184 0.616361 7 N s 20 0.604425 1 C dxz 97 -0.558319 4 C s 126 0.441396 5 O s Vector 162 Occ=0.000000D+00 E= 3.449265D+00 MO Center= -1.2D-01, -9.2D-02, 2.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.415459 7 N s 10 4.086148 1 C s 126 -3.599231 5 O s 155 3.026157 6 N s 159 -2.044832 6 N s 11 1.924537 1 C px 39 1.898326 2 O s 99 1.733727 4 C py 12 1.674963 1 C py 101 1.648023 4 C s Vector 163 Occ=0.000000D+00 E= 3.465551D+00 MO Center= -2.7D-01, 2.0D-01, -2.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -3.580392 6 N s 97 3.310926 4 C s 156 2.537424 6 N px 10 2.197015 1 C s 225 -1.736150 10 H s 112 -1.707802 4 C dxy 98 1.672720 4 C px 39 1.601959 2 O s 25 -1.473065 1 C dxy 72 -1.439057 3 N s Vector 164 Occ=0.000000D+00 E= 3.531624D+00 MO Center= -2.2D-01, 4.9D-01, -4.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.793135 3 N s 97 -2.691857 4 C s 112 -2.454341 4 C dxy 69 2.351710 3 N px 94 2.186266 4 C px 98 2.058077 4 C px 99 2.003270 4 C py 70 1.728661 3 N py 27 -1.562810 1 C dyy 39 1.371873 2 O s Vector 165 Occ=0.000000D+00 E= 3.572694D+00 MO Center= 3.5D-03, 1.4D-01, 2.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.093407 3 N s 155 3.822685 6 N s 69 3.413604 3 N px 10 -3.121668 1 C s 68 2.940476 3 N s 215 2.882542 9 H s 126 -2.679969 5 O s 99 2.408442 4 C py 112 -2.234677 4 C dxy 184 -1.959217 7 N s Vector 166 Occ=0.000000D+00 E= 3.620560D+00 MO Center= -1.7D-01, -3.2D-01, 4.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.240589 1 C s 97 -3.398213 4 C s 70 2.945779 3 N py 99 2.245318 4 C py 215 2.104175 9 H s 69 1.742338 3 N px 184 1.729327 7 N s 7 -1.569249 1 C px 72 1.468822 3 N s 29 -1.392626 1 C dzz Vector 167 Occ=0.000000D+00 E= 3.662490D+00 MO Center= 2.1D-01, 8.6D-02, 6.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.234249 2 O s 184 -3.738894 7 N s 159 3.180754 6 N s 188 -2.809551 7 N s 10 2.690963 1 C s 25 -2.681784 1 C dxy 126 -2.641474 5 O s 155 2.621496 6 N s 12 2.518601 1 C py 185 1.787864 7 N px Vector 168 Occ=0.000000D+00 E= 3.678499D+00 MO Center= -5.1D-02, -6.8D-02, 1.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -5.001743 7 N s 10 4.855576 1 C s 159 4.146459 6 N s 39 3.844384 2 O s 188 -3.711465 7 N s 126 -3.543966 5 O s 155 3.099093 6 N s 12 2.969408 1 C py 25 -2.520391 1 C dxy 185 2.166261 7 N px Vector 169 Occ=0.000000D+00 E= 3.704720D+00 MO Center= -2.1D-01, -3.3D-02, -3.3D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.411746 2 O s 10 -2.957371 1 C s 8 2.065689 1 C py 25 -1.929115 1 C dxy 97 -1.890751 4 C s 126 1.781393 5 O s 68 -1.619527 3 N s 215 1.624150 9 H s 95 -1.484903 4 C py 73 1.402623 3 N px Vector 170 Occ=0.000000D+00 E= 3.756245D+00 MO Center= -2.7D-01, -2.6D+00, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.210552 8 H pz 213 -0.710247 8 H pz 26 0.618546 1 C dxz 17 -0.317793 1 C pz 46 0.312882 2 O pz 191 0.310543 7 N pz 57 0.303514 2 O dyz 28 -0.288829 1 C dyz 20 -0.268271 1 C dxz 55 -0.261262 2 O dxz Vector 171 Occ=0.000000D+00 E= 3.784925D+00 MO Center= -4.7D-01, 3.7D-01, -6.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.847366 3 N s 115 -0.829076 4 C dyz 220 -0.813933 9 H pz 10 0.807555 1 C s 69 -0.660666 3 N px 67 -0.652185 3 N pz 184 -0.625242 7 N s 12 0.614919 1 C py 154 -0.598278 6 N pz 39 0.585881 2 O s Vector 172 Occ=0.000000D+00 E= 3.835478D+00 MO Center= -1.0D-01, -2.3D-02, 1.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.205726 3 N s 97 -5.547100 4 C s 99 5.330795 4 C py 155 4.798167 6 N s 69 4.642987 3 N px 126 -4.554938 5 O s 10 -4.183867 1 C s 72 3.773153 3 N s 156 -2.903633 6 N px 12 -2.537987 1 C py Vector 173 Occ=0.000000D+00 E= 3.931039D+00 MO Center= 3.2D-01, 3.7D-01, 2.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.638765 7 N s 97 3.024838 4 C s 39 -2.711499 2 O s 10 -2.104271 1 C s 12 -2.108902 1 C py 188 2.023057 7 N s 111 -1.894325 4 C dxx 226 -1.752898 10 H s 93 -1.713699 4 C s 112 -1.675315 4 C dxy Vector 174 Occ=0.000000D+00 E= 3.955333D+00 MO Center= 1.0D+00, -4.2D-02, 1.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.454427 4 C s 183 -1.082498 7 N pz 184 1.040739 7 N s 99 -1.012404 4 C py 155 -0.899611 6 N s 179 0.860854 7 N pz 156 0.849009 6 N px 126 0.808623 5 O s 157 0.761993 6 N py 225 -0.694048 10 H s Vector 175 Occ=0.000000D+00 E= 4.036190D+00 MO Center= -3.6D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.714559 3 N s 184 -3.146591 7 N s 155 2.984536 6 N s 99 2.319961 4 C py 11 2.055883 1 C px 12 -2.064224 1 C py 70 -1.956669 3 N py 69 1.839911 3 N px 188 -1.829876 7 N s 97 -1.648457 4 C s Vector 176 Occ=0.000000D+00 E= 4.051941D+00 MO Center= -9.3D-01, 9.1D-02, -8.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.341863 3 N pz 67 1.244616 3 N pz 63 -0.974766 3 N pz 220 -0.676833 9 H pz 183 0.582764 7 N pz 223 0.509826 9 H pz 13 0.469558 1 C pz 187 -0.459309 7 N pz 179 -0.445905 7 N pz 115 -0.389820 4 C dyz Vector 177 Occ=0.000000D+00 E= 4.065331D+00 MO Center= 7.8D-02, -1.2D-01, 4.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.784278 1 C dxy 39 -2.003550 2 O s 226 -1.766380 10 H s 216 1.666472 9 H s 73 1.395007 3 N px 156 1.308888 6 N px 160 1.285570 6 N px 10 1.202288 1 C s 14 1.104799 1 C s 184 0.994763 7 N s Vector 178 Occ=0.000000D+00 E= 4.101543D+00 MO Center= 8.1D-01, 1.6D-01, 1.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.179765 3 N s 158 -1.184105 6 N pz 154 1.125090 6 N pz 155 1.016262 6 N s 183 -0.872484 7 N pz 150 -0.864361 6 N pz 97 -0.826081 4 C s 156 -0.811171 6 N px 99 0.788961 4 C py 12 -0.772716 1 C py Vector 179 Occ=0.000000D+00 E= 4.124111D+00 MO Center= 3.3D-01, 1.5D-01, 4.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.304200 7 N s 157 2.935805 6 N py 39 -2.500371 2 O s 98 -2.237248 4 C px 12 -2.110037 1 C py 70 -1.768720 3 N py 25 1.659723 1 C dxy 186 1.560661 7 N py 82 -1.242462 3 N dxx 188 1.208901 7 N s Vector 180 Occ=0.000000D+00 E= 4.174123D+00 MO Center= -4.7D-01, -1.0D+00, 6.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 3.780047 4 C py 68 3.753206 3 N s 184 -3.599017 7 N s 159 3.312794 6 N s 155 3.271337 6 N s 126 -3.095756 5 O s 97 -2.867268 4 C s 188 -2.642071 7 N s 72 1.969259 3 N s 11 1.920002 1 C px Vector 181 Occ=0.000000D+00 E= 4.218491D+00 MO Center= 4.6D-01, 1.7D-01, 7.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.935857 6 N s 68 3.359548 3 N s 184 2.271713 7 N s 93 -2.080018 4 C s 69 2.029887 3 N px 156 -2.009604 6 N px 114 -1.965001 4 C dyy 111 -1.949676 4 C dxx 101 1.858146 4 C s 159 -1.793494 6 N s Vector 182 Occ=0.000000D+00 E= 4.319622D+00 MO Center= -8.5D-02, -4.6D-01, 6.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.997963 3 N s 97 -3.414782 4 C s 69 2.793449 3 N px 70 -2.664535 3 N py 11 2.540656 1 C px 39 2.360862 2 O s 155 2.279255 6 N s 10 -2.196461 1 C s 72 2.022974 3 N s 98 -1.951882 4 C px Vector 183 Occ=0.000000D+00 E= 4.329780D+00 MO Center= -3.5D-01, 2.5D-01, -3.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.923010 4 C s 68 -4.262535 3 N s 69 -3.225145 3 N px 114 3.214848 4 C dyy 156 3.207165 6 N px 99 -2.834368 4 C py 155 -2.829664 6 N s 184 -2.153748 7 N s 11 1.814713 1 C px 39 1.571751 2 O s Vector 184 Occ=0.000000D+00 E= 4.867349D+00 MO Center= 5.0D-02, 8.8D-03, 4.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.346043 3 N dyz 167 0.938307 6 N dyz 86 -0.907137 3 N dyz 196 0.817262 7 N dyz 173 -0.786292 6 N dyz 202 -0.710489 7 N dyz 194 0.669974 7 N dxz 200 -0.439668 7 N dxz 13 -0.230666 1 C pz 184 0.229467 7 N s Vector 185 Occ=0.000000D+00 E= 4.900769D+00 MO Center= 1.0D+00, 9.5D-02, 1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.189597 6 N dxz 194 1.049194 7 N dxz 167 -0.960556 6 N dyz 171 -0.868743 6 N dxz 200 -0.715195 7 N dxz 173 0.638161 6 N dyz 196 0.557309 7 N dyz 26 -0.463528 1 C dxz 184 -0.401244 7 N s 187 0.359219 7 N pz Vector 186 Occ=0.000000D+00 E= 4.914056D+00 MO Center= 6.3D-01, -5.8D-01, 1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.770046 7 N s 6 -3.242615 1 C s 24 -2.631455 1 C dxx 27 -2.126131 1 C dyy 185 -2.046856 7 N px 181 -1.953664 7 N px 68 -1.770527 3 N s 7 -1.739920 1 C px 198 1.713885 7 N dxx 11 -1.530269 1 C px Vector 187 Occ=0.000000D+00 E= 4.950154D+00 MO Center= 6.8D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.618746 7 N dyz 202 -1.224044 7 N dyz 194 -0.792645 7 N dxz 80 -0.618388 3 N dyz 200 0.579102 7 N dxz 28 0.552832 1 C dyz 86 0.549603 3 N dyz 187 -0.461464 7 N pz 158 0.450270 6 N pz 78 -0.377745 3 N dxz Vector 188 Occ=0.000000D+00 E= 4.981576D+00 MO Center= -8.4D-03, 5.3D-02, 2.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.507357 1 C s 97 -3.305406 4 C s 155 2.661665 6 N s 184 -2.590567 7 N s 93 1.681417 4 C s 66 -1.436506 3 N py 95 -1.355192 4 C py 39 -1.290768 2 O s 83 -1.251202 3 N dxy 186 -1.230861 7 N py Vector 189 Occ=0.000000D+00 E= 4.993456D+00 MO Center= 3.7D-01, 3.5D-01, 5.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 1.350252 6 N dyz 173 -1.096887 6 N dyz 80 -1.046534 3 N dyz 86 0.905414 3 N dyz 10 0.755977 1 C s 165 0.686531 6 N dxz 26 -0.639154 1 C dxz 171 -0.581661 6 N dxz 115 0.573727 4 C dyz 194 0.501739 7 N dxz Vector 190 Occ=0.000000D+00 E= 5.022812D+00 MO Center= -8.4D-01, -2.6D-02, -6.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.638756 3 N dxz 84 -1.482234 3 N dxz 28 0.648770 1 C dyz 115 -0.563809 4 C dyz 80 -0.534811 3 N dyz 38 -0.509718 2 O pz 86 0.489567 3 N dyz 42 0.471437 2 O pz 34 0.422756 2 O pz 129 0.368891 5 O pz Vector 191 Occ=0.000000D+00 E= 5.071961D+00 MO Center= 6.5D-01, 1.3D-02, 1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.358909 6 N dxz 171 -1.289989 6 N dxz 194 -1.092948 7 N dxz 200 1.085468 7 N dxz 26 0.741969 1 C dxz 80 0.571069 3 N dyz 86 -0.527631 3 N dyz 78 0.504479 3 N dxz 84 -0.399305 3 N dxz 113 -0.379148 4 C dxz Vector 192 Occ=0.000000D+00 E= 5.091297D+00 MO Center= 1.7D-01, 3.5D-01, 2.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.273519 3 N s 184 3.933294 7 N s 97 -2.645127 4 C s 10 -2.468289 1 C s 188 -2.443344 7 N s 157 2.292840 6 N py 159 2.231433 6 N s 186 1.900980 7 N py 126 1.545609 5 O s 155 -1.402396 6 N s Vector 193 Occ=0.000000D+00 E= 5.110014D+00 MO Center= -8.7D-01, -1.7D+00, 8.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.409271 2 O pz 34 -1.142859 2 O pz 42 -0.895745 2 O pz 78 0.768992 3 N dxz 84 -0.767801 3 N dxz 46 0.440295 2 O pz 17 -0.413858 1 C pz 13 0.301490 1 C pz 28 0.284551 1 C dyz 71 -0.259664 3 N pz Vector 194 Occ=0.000000D+00 E= 5.119414D+00 MO Center= -5.5D-02, 4.8D-01, -2.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.843429 1 C s 184 -2.722647 7 N s 155 -2.108993 6 N s 215 1.632444 9 H s 25 1.234063 1 C dxy 65 1.219487 3 N px 82 -1.039269 3 N dxx 185 0.970765 7 N px 97 0.964814 4 C s 98 0.858406 4 C px Vector 195 Occ=0.000000D+00 E= 5.154596D+00 MO Center= 6.6D-01, 1.5D-01, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.571362 3 N s 170 2.180176 6 N dxy 155 -2.057570 6 N s 157 -2.010571 6 N py 126 -1.781248 5 O s 101 -1.730371 4 C s 14 1.675198 1 C s 98 1.581696 4 C px 39 1.508559 2 O s 93 1.364072 4 C s Vector 196 Occ=0.000000D+00 E= 5.206036D+00 MO Center= -2.8D-01, 2.2D+00, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.490355 5 O pz 121 -1.205376 5 O pz 129 -0.886790 5 O pz 133 0.512676 5 O pz 104 -0.480786 4 C pz 171 0.464850 6 N dxz 165 -0.374777 6 N dxz 84 -0.368684 3 N dxz 78 0.305940 3 N dxz 115 -0.301262 4 C dyz Vector 197 Occ=0.000000D+00 E= 5.228306D+00 MO Center= 1.7D-01, 2.8D-02, 5.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.649071 7 N s 68 2.279153 3 N s 126 1.974840 5 O s 12 -1.939560 1 C py 170 -1.911971 6 N dxy 185 -1.820224 7 N px 83 -1.537805 3 N dxy 199 -1.509573 7 N dxy 6 -1.430693 1 C s 11 -1.392397 1 C px Vector 198 Occ=0.000000D+00 E= 5.277595D+00 MO Center= 7.0D-01, -2.0D-01, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.908308 6 N s 184 -5.841871 7 N s 186 -2.421173 7 N py 39 1.962879 2 O s 12 1.942816 1 C py 159 -1.805475 6 N s 11 1.714674 1 C px 199 1.602092 7 N dxy 193 -1.325896 7 N dxy 97 -1.205811 4 C s Vector 199 Occ=0.000000D+00 E= 5.301146D+00 MO Center= -4.8D-01, -3.9D-02, -2.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.663332 6 N s 188 3.469197 7 N s 101 3.340976 4 C s 68 3.068608 3 N s 155 3.063902 6 N s 83 3.011072 3 N dxy 14 -2.882240 1 C s 99 2.218459 4 C py 93 -1.973705 4 C s 186 -1.685919 7 N py Vector 200 Occ=0.000000D+00 E= 5.330111D+00 MO Center= 5.7D-01, 2.1D-01, 9.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.270297 6 N s 184 -2.124134 7 N s 99 1.884050 4 C py 126 -1.430503 5 O s 156 -1.257831 6 N px 130 -1.021839 5 O s 159 0.980491 6 N s 170 -0.976062 6 N dxy 98 -0.969104 4 C px 112 0.961362 4 C dxy Vector 201 Occ=0.000000D+00 E= 5.396739D+00 MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.135089 1 C s 188 -2.116000 7 N s 159 1.638103 6 N s 216 -1.351205 9 H s 14 1.316964 1 C s 73 -1.280408 3 N px 160 -1.151653 6 N px 6 -1.124294 1 C s 24 -1.129819 1 C dxx 85 1.101634 3 N dyy Vector 202 Occ=0.000000D+00 E= 5.595160D+00 MO Center= 7.9D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.550999 7 N s 155 -3.778014 6 N s 159 2.981236 6 N s 25 2.667554 1 C dxy 188 -2.665009 7 N s 180 -1.906175 7 N s 97 -1.773924 4 C s 101 -1.714652 4 C s 225 1.680343 10 H s 203 -1.468047 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.761886D+00 MO Center= -3.8D-02, 1.9D-01, 9.7D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.612889 7 N s 159 -2.401312 6 N s 72 2.280748 3 N s 215 2.270604 9 H s 112 -2.210927 4 C dxy 65 1.726228 3 N px 152 1.614279 6 N px 225 -1.617080 10 H s 68 -1.413494 3 N s 156 1.363472 6 N px Vector 204 Occ=0.000000D+00 E= 5.793134D+00 MO Center= 2.3D-01, 1.2D-01, 5.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.174801 4 C s 114 -1.644239 4 C dyy 99 -1.470223 4 C py 126 1.441249 5 O s 156 1.372194 6 N px 12 1.344913 1 C py 82 1.221651 3 N dxx 226 -1.169142 10 H s 215 -1.152308 9 H s 160 1.136982 6 N px Vector 205 Occ=0.000000D+00 E= 5.802151D+00 MO Center= -2.5D-01, -7.2D-01, 7.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -2.469234 7 N s 112 2.350468 4 C dxy 68 -1.891916 3 N s 159 1.740695 6 N s 69 -1.713882 3 N px 10 1.652552 1 C s 72 -1.565296 3 N s 83 -1.489925 3 N dxy 12 1.478995 1 C py 25 1.465840 1 C dxy Vector 206 Occ=0.000000D+00 E= 5.964704D+00 MO Center= -2.1D-01, -6.0D-01, 6.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.475791 6 N s 27 -2.178588 1 C dyy 68 1.961729 3 N s 7 1.593564 1 C px 184 -1.472704 7 N s 11 1.425145 1 C px 112 1.430620 4 C dxy 114 -1.418971 4 C dyy 69 1.289624 3 N px 72 1.293248 3 N s Vector 207 Occ=0.000000D+00 E= 6.020258D+00 MO Center= -3.7D-02, 3.2D-01, 7.7D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.741878 3 N s 215 -3.669775 9 H s 225 3.175589 10 H s 155 -2.704235 6 N s 82 2.207038 3 N dxx 159 1.982195 6 N s 170 -1.932300 6 N dxy 72 -1.908309 3 N s 69 -1.709603 3 N px 156 -1.710671 6 N px Vector 208 Occ=0.000000D+00 E= 6.284889D+00 MO Center= -5.9D-01, -1.4D+00, 9.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.546893 1 C dxy 37 -2.001019 2 O py 8 -1.573522 1 C py 27 1.439828 1 C dyy 54 -1.362991 2 O dxy 7 -1.244202 1 C px 93 1.245339 4 C s 155 -1.244990 6 N s 101 -1.170377 4 C s 33 1.132715 2 O py Vector 209 Occ=0.000000D+00 E= 6.614789D+00 MO Center= -3.0D-01, 1.7D+00, -1.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.525474 4 C dyy 95 2.867041 4 C py 124 2.378855 5 O py 93 2.079881 4 C s 25 -1.781901 1 C dxy 143 -1.699386 5 O dyy 155 -1.696826 6 N s 126 -1.633519 5 O s 112 -1.518356 4 C dxy 128 1.481698 5 O py Vector 210 Occ=0.000000D+00 E= 6.841930D+00 MO Center= -4.3D-01, 1.7D+00, -1.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.704800 5 O dxz 142 -0.887152 5 O dxz 49 0.643128 2 O dxz 113 0.429928 4 C dxz 51 -0.396067 2 O dyz 138 0.394440 5 O dyz 55 -0.380575 2 O dxz 57 0.238354 2 O dyz 134 -0.224663 5 O dxx 144 -0.206176 5 O dyz Vector 211 Occ=0.000000D+00 E= 6.863530D+00 MO Center= -8.3D-01, -1.4D+00, 6.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.637023 2 O dxz 55 -0.991711 2 O dxz 136 -0.742605 5 O dxz 51 -0.615999 2 O dyz 142 0.397916 5 O dxz 57 0.387257 2 O dyz 26 0.356629 1 C dxz 28 -0.287394 1 C dyz 52 0.268926 2 O dzz 113 -0.249443 4 C dxz Vector 212 Occ=0.000000D+00 E= 6.910954D+00 MO Center= -3.3D-01, 2.3D+00, -2.4D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.421155 4 C dyy 126 -0.993512 5 O s 134 -0.932839 5 O dxx 95 0.880434 4 C py 139 0.873411 5 O dzz 112 -0.862955 4 C dxy 93 0.678052 4 C s 99 0.667935 4 C py 159 0.662885 6 N s 124 0.656563 5 O py Vector 213 Occ=0.000000D+00 E= 6.929742D+00 MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.800568 2 O dyz 57 -1.215327 2 O dyz 49 0.776621 2 O dxz 28 -0.632152 1 C dyz 55 -0.512122 2 O dxz 26 -0.441187 1 C dxz 42 -0.342660 2 O pz 84 0.280700 3 N dxz 138 -0.192204 5 O dyz 136 0.189638 5 O dxz Vector 214 Occ=0.000000D+00 E= 7.086640D+00 MO Center= -3.4D-01, 2.3D+00, -2.4D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.909978 5 O dyz 144 -1.419793 5 O dyz 115 -1.001068 4 C dyz 129 0.529368 5 O pz 136 -0.328415 5 O dxz 135 -0.296607 5 O dxy 171 0.270064 6 N dxz 142 0.245813 5 O dxz 84 -0.244028 3 N dxz 139 -0.241267 5 O dzz Vector 215 Occ=0.000000D+00 E= 7.182606D+00 MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.551023 2 O s 40 1.901770 2 O px 27 -1.663695 1 C dyy 205 -1.604026 8 H s 184 1.479170 7 N s 47 -1.076795 2 O dxx 25 1.036549 1 C dxy 6 -1.016219 1 C s 159 -1.005731 6 N s 58 -0.954771 2 O dzz Vector 216 Occ=0.000000D+00 E= 7.295103D+00 MO Center= -6.9D-01, -4.3D-01, -1.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.149232 2 O s 126 3.111812 5 O s 41 1.483861 2 O py 128 -1.449309 5 O py 159 -1.452591 6 N s 24 -1.374684 1 C dxx 111 -1.282231 4 C dxx 114 -1.269986 4 C dyy 6 -1.159859 1 C s 25 -1.122137 1 C dxy Vector 217 Occ=0.000000D+00 E= 7.309393D+00 MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.674621 4 C dxy 135 -1.820228 5 O dxy 141 1.735562 5 O dxy 127 -1.010026 5 O px 184 -0.992467 7 N s 159 0.742619 6 N s 151 0.676307 6 N s 39 -0.666607 2 O s 111 -0.594929 4 C dxx 64 -0.589483 3 N s Vector 218 Occ=0.000000D+00 E= 7.361887D+00 MO Center= -6.0D-01, 2.4D-01, -7.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.954040 5 O s 39 5.452071 2 O s 99 2.743889 4 C py 114 2.667566 4 C dyy 12 2.560594 1 C py 128 2.540084 5 O py 184 -1.729619 7 N s 93 1.499272 4 C s 24 -1.473570 1 C dxx 111 1.349817 4 C dxx Vector 219 Occ=0.000000D+00 E= 7.445653D+00 MO Center= -8.9D-01, -1.8D+00, 8.3D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.172778 7 N s 126 2.909509 5 O s 159 -2.723825 6 N s 101 2.586116 4 C s 41 -2.479543 2 O py 54 -2.280445 2 O dxy 11 -2.250301 1 C px 14 -2.226539 1 C s 184 2.095719 7 N s 48 1.978670 2 O dxy Vector 220 Occ=0.000000D+00 E= 8.782949D+00 MO Center= -2.8D-01, -7.7D-01, 7.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.244201 1 C s 6 5.559326 1 C s 97 3.561518 4 C s 18 -3.076917 1 C dxx 23 -3.078138 1 C dzz 21 -3.042625 1 C dyy 24 -2.962643 1 C dxx 27 -2.927076 1 C dyy 29 -2.895801 1 C dzz 93 1.785316 4 C s Vector 221 Occ=0.000000D+00 E= 8.874793D+00 MO Center= -1.3D-01, 1.1D+00, -8.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.040634 4 C s 93 5.446790 4 C s 159 -3.591624 6 N s 114 -3.204267 4 C dyy 188 3.110536 7 N s 108 -3.054686 4 C dyy 110 -3.015664 4 C dzz 105 -2.984964 4 C dxx 116 -2.843987 4 C dzz 111 -2.789833 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273234D+01 MO Center= 1.0D+00, -2.3D-01, 1.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.230229 7 N s 155 -5.934434 6 N s 188 -5.061711 7 N s 180 4.957703 7 N s 159 4.480397 6 N s 151 -3.793339 6 N s 14 2.718136 1 C s 197 -2.523419 7 N dzz 192 -2.509581 7 N dxx 195 -2.451326 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.281804D+01 MO Center= -9.9D-01, 1.7D-01, -1.0D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.744445 3 N s 64 6.417069 3 N s 81 -3.281437 3 N dzz 79 -3.236001 3 N dyy 76 -3.208363 3 N dxx 82 -3.058648 3 N dxx 85 -2.971964 3 N dyy 87 -2.831081 3 N dzz 72 -1.996338 3 N s 60 -1.887271 3 N s Vector 224 Occ=0.000000D+00 E= 1.288484D+01 MO Center= 1.0D+00, 4.4D-02, 1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.385612 6 N s 151 5.245447 6 N s 180 4.577220 7 N s 184 3.907951 7 N s 166 -2.567670 6 N dyy 168 -2.524404 6 N dzz 163 -2.482767 6 N dxx 172 -2.201795 6 N dyy 169 -2.133140 6 N dxx 195 -2.119211 7 N dyy Vector 225 Occ=0.000000D+00 E= 1.767293D+01 MO Center= -8.6D-01, -1.6D+00, 7.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 7.185793 2 O s 39 6.169216 2 O s 47 -3.119326 2 O dxx 50 -3.111558 2 O dyy 52 -3.126571 2 O dzz 122 2.782088 5 O s 56 -2.644922 2 O dyy 58 -2.624175 2 O dzz 43 -2.603094 2 O s 53 -2.613396 2 O dxx Vector 226 Occ=0.000000D+00 E= 1.777648D+01 MO Center= -4.1D-01, 1.9D+00, -2.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.994132 5 O s 122 6.948032 5 O s 39 -3.203961 2 O s 137 -3.132863 5 O dyy 134 -3.111673 5 O dxx 139 -3.118462 5 O dzz 99 -3.047562 4 C py 140 -2.781190 5 O dxx 145 -2.767334 5 O dzz 155 -2.716156 6 N s Vector 227 Occ=0.000000D+00 E= 3.579755D+01 MO Center= -1.0D-01, 1.2D+00, -9.0D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.443372 4 C s 93 5.110515 4 C s 89 -4.524832 4 C s 159 -4.018031 6 N s 111 -3.374893 4 C dxx 116 -3.364255 4 C dzz 114 -3.269565 4 C dyy 188 3.243498 7 N s 110 -2.851788 4 C dzz 105 -2.758029 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.588098D+01 MO Center= -2.9D-01, -8.9D-01, 8.0D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.870898 1 C s 6 5.276759 1 C s 2 -4.536460 1 C s 97 3.437273 4 C s 29 -3.339309 1 C dzz 27 -3.238743 1 C dyy 24 -3.170699 1 C dxx 23 -2.862767 1 C dzz 18 -2.742805 1 C dxx 21 -2.729398 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.025055D+01 MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.951478 7 N s 180 4.264154 7 N s 188 -3.757113 7 N s 176 -3.551521 7 N s 68 3.305681 3 N s 155 3.102781 6 N s 151 2.561948 6 N s 201 -2.210814 7 N dyy 203 -2.150526 7 N dzz 175 2.113954 7 N s Vector 230 Occ=0.000000D+00 E= 5.118443D+01 MO Center= 7.3D-01, 4.7D-02, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.229106 6 N s 184 -6.925321 7 N s 188 5.250214 7 N s 159 -4.846482 6 N s 68 4.060606 3 N s 147 -3.201282 6 N s 151 3.114419 6 N s 180 -2.749696 7 N s 176 2.659206 7 N s 14 -2.598523 1 C s Vector 231 Occ=0.000000D+00 E= 5.137197D+01 MO Center= -4.0D-01, 2.9D-01, -3.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.040440 3 N s 155 -4.557094 6 N s 64 4.082567 3 N s 159 4.092830 6 N s 60 -3.817931 3 N s 72 -2.893386 3 N s 82 -2.898469 3 N dxx 85 -2.712287 3 N dyy 151 -2.598969 6 N s 87 -2.531620 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.707461D+01 MO Center= -5.8D-01, 6.0D-01, -1.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.729148 5 O s 122 3.969085 5 O s 39 3.641563 2 O s 35 3.367312 2 O s 118 -3.365911 5 O s 31 -2.744482 2 O s 117 2.106358 5 O s 43 -1.982835 2 O s 140 -1.983867 5 O dxx 145 -1.980476 5 O dzz Vector 233 Occ=0.000000D+00 E= 6.741832D+01 MO Center= -7.0D-01, -3.3D-01, -3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.894985 5 O s 39 5.850307 2 O s 35 3.967958 2 O s 31 -3.393369 2 O s 184 -3.077745 7 N s 122 -3.060729 5 O s 118 2.757520 5 O s 99 2.732622 4 C py 155 2.579945 6 N s 30 2.112464 2 O s center of mass -------------- x = -0.19997845 y = 0.11199492 z = 0.02476098 moments of inertia (a.u.) ------------------ 795.330776031877 -71.544164933584 -23.897804533202 -71.544164933584 249.677283343662 65.945268648453 -23.897804533202 65.945268648453 1026.258972837835 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.044899 5.164155 5.164155 -10.373210 1 0 1 0 -1.299873 -2.758119 -2.758119 4.216366 1 0 0 1 0.093390 -0.656792 -0.656792 1.406973 2 2 0 0 -25.480950 -80.915516 -80.915516 136.350082 2 1 1 0 2.273075 -18.225143 -18.225143 38.723361 2 1 0 1 0.239992 -6.355207 -6.355207 12.950406 2 0 2 0 -33.161824 -221.558277 -221.558277 409.954730 2 0 1 1 0.472463 17.235457 17.235457 -33.998451 2 0 0 2 -30.172091 -17.577882 -17.577882 4.983673 Saving state for dft with suffix hess /home/bylaska/Projects/Work/RUNARROWS/dft-m06-2x-169853.movecs initial hessian zero matrix atom: 1 xyz: 1(+) wall time: 2616.6 date: Mon Oct 24 12:05:43 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 2617.8 Time prior to 1st pass: 2617.8 Total DFT energy = -392.709111085234 One electron energy = -1134.726372430313 Coulomb energy = 489.029662058270 Exchange-Corr. energy = -49.825728251876 Nuclear repulsion energy = 302.813327538685 Numeric. integr. density = 51.999986499797 Total iterative time = 34.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.551919 -1.839513 0.162991 0.008973 0.001094 0.000695 2 O -1.754588 -4.056667 0.219019 0.000000 0.000000 0.000000 3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000 4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 1 xyz: 1(-) wall time: 2668.1 date: Mon Oct 24 12:06:35 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 2669.3 Time prior to 1st pass: 2669.3 Total DFT energy = -392.709112883764 One electron energy = -1134.650639292025 Coulomb energy = 488.990294207888 Exchange-Corr. energy = -49.823751515478 Nuclear repulsion energy = 302.774983715850 Numeric. integr. density = 51.999986790657 Total iterative time = 34.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.571919 -1.839513 0.162991 -0.008698 -0.001078 -0.000896 2 O -1.754588 -4.056667 0.219019 0.000000 0.000000 0.000000 3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000 4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 1 xyz: 2(+) wall time: 2720.0 date: Mon Oct 24 12:07:27 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 2721.2 Time prior to 1st pass: 2721.2 Total DFT energy = -392.709111070908 One electron energy = -1134.781052375718 Coulomb energy = 489.055611487361 Exchange-Corr. energy = -49.825859895005 Nuclear repulsion energy = 302.842189712454 Numeric. integr. density = 51.999985902603 Total iterative time = 20.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.829513 0.162991 0.001087 0.008757 -0.000626 2 O -1.754588 -4.056667 0.219019 0.000000 0.000000 0.000000 3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000 4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 1 xyz: 2(-) wall time: 2758.0 date: Mon Oct 24 12:08:05 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 2759.3 Time prior to 1st pass: 2759.3 Total DFT energy = -392.709110758555 One electron energy = -1134.596313052194 Coulomb energy = 488.964461014377 Exchange-Corr. energy = -49.823618571525 Nuclear repulsion energy = 302.746359850786 Numeric. integr. density = 51.999987394612 Total iterative time = 20.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.849513 0.162991 -0.001100 -0.008810 0.000395 2 O -1.754588 -4.056667 0.219019 0.000000 0.000000 0.000000 3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000 4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 1 xyz: 3(+) wall time: 2795.9 date: Mon Oct 24 12:08:42 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 2797.1 Time prior to 1st pass: 2797.2 Total DFT energy = -392.709148161200 One electron energy = -1134.683925246658 Coulomb energy = 489.007933029500 Exchange-Corr. energy = -49.824738818269 Nuclear repulsion energy = 302.791582874227 Numeric. integr. density = 51.999986632895 Total iterative time = 20.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.172991 0.000917 -0.000531 0.001728 2 O -1.754588 -4.056667 0.219019 0.000000 0.000000 0.000000 3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000 4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 1 xyz: 3(-) wall time: 2834.5 date: Mon Oct 24 12:09:21 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 2835.7 Time prior to 1st pass: 2835.7 Total DFT energy = -392.709145954758 One electron energy = -1134.690766400144 Coulomb energy = 489.010905148262 Exchange-Corr. energy = -49.824672455804 Nuclear repulsion energy = 302.795387752927 Numeric. integr. density = 51.999986669957 Total iterative time = 20.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.152991 -0.000820 0.000502 -0.001950 2 O -1.754588 -4.056667 0.219019 0.000000 0.000000 0.000000 3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000 4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 2 xyz: 1(+) wall time: 2873.0 date: Mon Oct 24 12:10:00 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 2874.3 Time prior to 1st pass: 2874.3 Total DFT energy = -392.709131000644 One electron energy = -1134.853177751354 Coulomb energy = 489.091785531067 Exchange-Corr. energy = -49.827503255670 Nuclear repulsion energy = 302.879764475313 Numeric. integr. density = 51.999986267190 Total iterative time = 20.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 -0.001838 -0.000860 -0.000213 2 O -1.744588 -4.056667 0.219019 0.004721 -0.000891 0.000665 3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000 4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 2 xyz: 1(-) wall time: 2913.7 date: Mon Oct 24 12:10:40 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 2914.9 Time prior to 1st pass: 2914.9 Total DFT energy = -392.709132679029 One electron energy = -1134.523099542992 Coulomb energy = 488.927800227866 Exchange-Corr. energy = -49.821940497929 Nuclear repulsion energy = 302.708107134026 Numeric. integr. density = 51.999987039804 Total iterative time = 20.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.001934 0.000810 -0.000007 2 O -1.764588 -4.056667 0.219019 -0.004629 0.000747 -0.000572 3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000 4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 2 xyz: 2(+) wall time: 2954.0 date: Mon Oct 24 12:11:21 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 2955.2 Time prior to 1st pass: 2955.3 Total DFT energy = -392.709123571447 One electron energy = -1134.949372200339 Coulomb energy = 489.143287732326 Exchange-Corr. energy = -49.825918688114 Nuclear repulsion energy = 302.922879584679 Numeric. integr. density = 51.999986274959 Total iterative time = 20.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 -0.001257 -0.003284 -0.000010 2 O -1.754588 -4.046667 0.219019 -0.000726 0.006536 -0.000635 3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000 4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 2 xyz: 2(-) wall time: 2993.9 date: Mon Oct 24 12:12:00 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 2995.1 Time prior to 1st pass: 2995.2 Total DFT energy = -392.709123298996 One electron energy = -1134.428199612690 Coulomb energy = 488.876874874830 Exchange-Corr. energy = -49.823540910473 Nuclear repulsion energy = 302.665742349337 Numeric. integr. density = 51.999987051366 Total iterative time = 20.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.001302 0.003163 -0.000206 2 O -1.754588 -4.066667 0.219019 0.000906 -0.006582 0.000724 3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000 4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 2 xyz: 3(+) wall time: 3034.2 date: Mon Oct 24 12:12:41 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 3035.4 Time prior to 1st pass: 3035.4 Total DFT energy = -392.709153389461 One electron energy = -1134.684083684986 Coulomb energy = 489.007304690178 Exchange-Corr. energy = -49.824909958640 Nuclear repulsion energy = 302.792535563987 Numeric. integr. density = 51.999986647011 Total iterative time = 20.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 -0.000038 0.000113 -0.000563 2 O -1.754588 -4.056667 0.229019 0.000639 -0.000713 0.000506 3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000 4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 2 xyz: 3(-) wall time: 3074.0 date: Mon Oct 24 12:13:21 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 3075.3 Time prior to 1st pass: 3075.3 Total DFT energy = -392.709154192730 One electron energy = -1134.691344268352 Coulomb energy = 489.011905183391 Exchange-Corr. energy = -49.824517427412 Nuclear repulsion energy = 302.794802319643 Numeric. integr. density = 51.999986616208 Total iterative time = 20.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000144 -0.000138 0.000345 2 O -1.754588 -4.056667 0.209019 -0.000619 0.000622 -0.000444 3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000 4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 3 xyz: 1(+) wall time: 3114.3 date: Mon Oct 24 12:14:01 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 3115.6 Time prior to 1st pass: 3115.6 Total DFT energy = -392.709106949210 One electron energy = -1134.920414021370 Coulomb energy = 489.125431087320 Exchange-Corr. energy = -49.826166844510 Nuclear repulsion energy = 302.912042829350 Numeric. integr. density = 51.999986456684 Total iterative time = 20.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 -0.002075 0.000922 -0.000392 2 O -1.754588 -4.056667 0.219019 0.000302 -0.000178 0.000080 3 N -1.891417 0.327486 -0.200731 0.009679 -0.000714 0.001216 4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 3 xyz: 1(-) wall time: 3156.8 date: Mon Oct 24 12:14:43 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 3158.1 Time prior to 1st pass: 3158.1 Total DFT energy = -392.709107370444 One electron energy = -1134.456305635024 Coulomb energy = 488.894256587469 Exchange-Corr. energy = -49.823284043285 Nuclear repulsion energy = 302.676225720396 Numeric. integr. density = 51.999986769376 Total iterative time = 20.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.002166 -0.000927 0.000168 2 O -1.754588 -4.056667 0.219019 -0.000258 0.000081 -0.000004 3 N -1.911417 0.327486 -0.200731 -0.009743 0.000672 -0.001230 4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 3 xyz: 2(+) wall time: 3200.0 date: Mon Oct 24 12:15:27 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 3201.3 Time prior to 1st pass: 3201.3 Total DFT energy = -392.709124814543 One electron energy = -1134.659513625023 Coulomb energy = 488.995884607461 Exchange-Corr. energy = -49.824609673685 Nuclear repulsion energy = 302.779113876703 Numeric. integr. density = 51.999986618631 Total iterative time = 20.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000779 -0.002542 0.000159 2 O -1.754588 -4.056667 0.219019 0.000250 -0.000550 0.000114 3 N -1.901417 0.337486 -0.200731 -0.000609 0.006179 -0.000606 4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 3 xyz: 2(-) wall time: 3242.9 date: Mon Oct 24 12:16:09 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 3244.1 Time prior to 1st pass: 3244.1 Total DFT energy = -392.709124041597 One electron energy = -1134.717707518728 Coulomb energy = 489.024100464575 Exchange-Corr. energy = -49.824843023007 Nuclear repulsion energy = 302.809326035563 Numeric. integr. density = 51.999986638294 Total iterative time = 20.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 -0.000727 0.002582 -0.000392 2 O -1.754588 -4.056667 0.219019 -0.000208 0.000466 -0.000040 3 N -1.901417 0.317486 -0.200731 0.000765 -0.006280 0.000630 4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 3 xyz: 3(+) wall time: 3285.5 date: Mon Oct 24 12:16:52 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 3286.8 Time prior to 1st pass: 3286.8 Total DFT energy = -392.709152294312 One electron energy = -1134.717786491086 Coulomb energy = 489.024437033830 Exchange-Corr. energy = -49.824875689257 Nuclear repulsion energy = 302.809072852201 Numeric. integr. density = 51.999986639351 Total iterative time = 20.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 -0.000226 0.000274 -0.000725 2 O -1.754588 -4.056667 0.219019 0.000042 0.000003 0.000070 3 N -1.901417 0.327486 -0.190731 0.001269 -0.000668 0.000780 4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 3 xyz: 3(-) wall time: 3328.1 date: Mon Oct 24 12:17:35 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 3329.3 Time prior to 1st pass: 3329.4 Total DFT energy = -392.709152246996 One electron energy = -1134.657185805415 Coulomb energy = 488.994516355139 Exchange-Corr. energy = -49.824532919258 Nuclear repulsion energy = 302.778050122538 Numeric. integr. density = 51.999986634615 Total iterative time = 20.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000327 -0.000313 0.000510 2 O -1.754588 -4.056667 0.219019 0.000001 -0.000098 0.000005 3 N -1.901417 0.327486 -0.210731 -0.001214 0.000601 -0.000767 4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 4 xyz: 1(+) wall time: 3370.8 date: Mon Oct 24 12:18:17 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 3372.1 Time prior to 1st pass: 3372.1 Total DFT energy = -392.709123580049 One electron energy = -1134.695714535670 Coulomb energy = 489.013183259483 Exchange-Corr. energy = -49.824873692458 Nuclear repulsion energy = 302.798281388595 Numeric. integr. density = 51.999986834517 Total iterative time = 20.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000955 -0.000366 0.000026 2 O -1.754588 -4.056667 0.219019 -0.000208 -0.000095 0.000015 3 N -1.901417 0.327486 -0.200731 -0.001958 -0.000307 -0.000138 4 C -0.179428 2.352490 -0.185476 0.006086 -0.001542 0.000702 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 4 xyz: 1(-) wall time: 3414.1 date: Mon Oct 24 12:19:01 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 3415.4 Time prior to 1st pass: 3415.4 Total DFT energy = -392.709127919903 One electron energy = -1134.680484119716 Coulomb energy = 489.006334844791 Exchange-Corr. energy = -49.824594016138 Nuclear repulsion energy = 302.789615371161 Numeric. integr. density = 51.999986395713 Total iterative time = 20.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 -0.000853 0.000333 -0.000245 2 O -1.754588 -4.056667 0.219019 0.000253 0.000001 0.000060 3 N -1.901417 0.327486 -0.200731 0.002027 0.000274 0.000146 4 C -0.199428 2.352490 -0.185476 -0.005585 0.001296 -0.000522 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 4 xyz: 2(+) wall time: 3456.7 date: Mon Oct 24 12:19:43 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 3457.9 Time prior to 1st pass: 3458.0 Total DFT energy = -392.709103468339 One electron energy = -1134.617565449312 Coulomb energy = 488.978245863794 Exchange-Corr. energy = -49.825684507411 Nuclear repulsion energy = 302.755900624589 Numeric. integr. density = 51.999986320489 Total iterative time = 34.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000135 -0.000794 -0.000018 2 O -1.754588 -4.056667 0.219019 0.000041 0.000022 0.000034 3 N -1.901417 0.327486 -0.200731 -0.000230 -0.001622 0.000061 4 C -0.189428 2.362490 -0.185476 -0.001196 0.010653 -0.000970 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 4 xyz: 2(-) wall time: 3515.0 date: Mon Oct 24 12:20:42 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 3516.2 Time prior to 1st pass: 3516.3 Total DFT energy = -392.709102540683 One electron energy = -1134.760628587857 Coulomb energy = 489.042293517822 Exchange-Corr. energy = -49.823824160285 Nuclear repulsion energy = 302.833056689637 Numeric. integr. density = 51.999986913705 Total iterative time = 35.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 -0.000030 0.000769 -0.000202 2 O -1.754588 -4.056667 0.219019 0.000003 -0.000115 0.000041 3 N -1.901417 0.327486 -0.200731 0.000313 0.001603 -0.000054 4 C -0.189428 2.342490 -0.185476 0.001548 -0.010612 0.001098 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 4 xyz: 3(+) wall time: 3572.6 date: Mon Oct 24 12:21:39 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 3573.8 Time prior to 1st pass: 3573.9 Total DFT energy = -392.709144251484 One electron energy = -1134.694678016651 Coulomb energy = 489.012643461133 Exchange-Corr. energy = -49.824739713324 Nuclear repulsion energy = 302.797630017359 Numeric. integr. density = 51.999986704356 Total iterative time = 21.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000165 0.000029 -0.000033 2 O -1.754588 -4.056667 0.219019 -0.000013 -0.000064 0.000041 3 N -1.901417 0.327486 -0.200731 -0.000123 0.000048 -0.000647 4 C -0.189428 2.352490 -0.175476 0.000860 -0.001191 0.002315 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 4 xyz: 3(-) wall time: 3616.9 date: Mon Oct 24 12:22:24 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 3618.2 Time prior to 1st pass: 3618.2 Total DFT energy = -392.709145864632 One electron energy = -1134.680027669858 Coulomb energy = 489.006209761721 Exchange-Corr. energy = -49.824675312802 Nuclear repulsion energy = 302.789347356306 Numeric. integr. density = 51.999986570469 Total iterative time = 20.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 -0.000062 -0.000063 -0.000186 2 O -1.754588 -4.056667 0.219019 0.000057 -0.000030 0.000034 3 N -1.901417 0.327486 -0.200731 0.000165 -0.000114 0.000654 4 C -0.189428 2.352490 -0.195476 -0.000422 0.001029 -0.002148 5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 5 xyz: 1(+) wall time: 3660.2 date: Mon Oct 24 12:23:07 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 3661.4 Time prior to 1st pass: 3661.4 Total DFT energy = -392.709150873115 One electron energy = -1134.750385139564 Coulomb energy = 489.041169532238 Exchange-Corr. energy = -49.825502187954 Nuclear repulsion energy = 302.825566922166 Numeric. integr. density = 51.999987060150 Total iterative time = 20.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 -0.000209 0.000013 -0.000147 2 O -1.754588 -4.056667 0.219019 0.000086 -0.000031 0.000044 3 N -1.901417 0.327486 -0.200731 0.000350 -0.000422 0.000062 4 C -0.189428 2.352490 -0.185476 -0.001143 0.001130 -0.000116 5 O -0.621922 4.570818 -0.468806 0.001116 -0.001304 0.000177 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 5 xyz: 1(-) wall time: 3703.4 date: Mon Oct 24 12:23:50 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 3704.7 Time prior to 1st pass: 3704.7 Total DFT energy = -392.709149894933 One electron energy = -1134.625249050217 Coulomb energy = 488.978082388160 Exchange-Corr. energy = -49.823927369318 Nuclear repulsion energy = 302.761944136442 Numeric. integr. density = 51.999986209215 Total iterative time = 20.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000309 -0.000045 -0.000072 2 O -1.754588 -4.056667 0.219019 -0.000041 -0.000064 0.000032 3 N -1.901417 0.327486 -0.200731 -0.000305 0.000357 -0.000055 4 C -0.189428 2.352490 -0.185476 0.001587 -0.001287 0.000279 5 O -0.641922 4.570818 -0.468806 -0.001153 0.001571 -0.000304 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 5 xyz: 2(+) wall time: 3746.6 date: Mon Oct 24 12:24:33 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 3749.9 Time prior to 1st pass: 3750.6 Total DFT energy = -392.709115557497 One electron energy = -1134.334867245729 Coulomb energy = 488.826787384210 Exchange-Corr. energy = -49.819658261267 Nuclear repulsion energy = 302.618622565288 Numeric. integr. density = 51.999986744046 Total iterative time = 36.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000099 0.000041 -0.000108 2 O -1.754588 -4.056667 0.219019 0.000005 -0.000129 0.000043 3 N -1.901417 0.327486 -0.200731 -0.000235 -0.000742 0.000063 4 C -0.189428 2.352490 -0.185476 0.001323 -0.006648 0.000804 5 O -0.631922 4.580818 -0.468806 -0.001390 0.007939 -0.000993 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 5 xyz: 2(-) wall time: 3809.0 date: Mon Oct 24 12:25:36 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 3810.2 Time prior to 1st pass: 3810.2 Total DFT energy = -392.709117261602 One electron energy = -1135.043382167642 Coulomb energy = 489.193780658352 Exchange-Corr. energy = -49.829837213162 Nuclear repulsion energy = 302.970321460849 Numeric. integr. density = 51.999986505544 Total iterative time = 34.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000004 -0.000073 -0.000111 2 O -1.754588 -4.056667 0.219019 0.000039 0.000035 0.000032 3 N -1.901417 0.327486 -0.200731 0.000283 0.000689 -0.000057 4 C -0.189428 2.352490 -0.185476 -0.000950 0.006759 -0.000682 5 O -0.631922 4.560818 -0.468806 0.001427 -0.007953 0.000909 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 5 xyz: 3(+) wall time: 3866.3 date: Mon Oct 24 12:26:33 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 3867.5 Time prior to 1st pass: 3867.6 Total DFT energy = -392.709154214724 One electron energy = -1134.730594270172 Coulomb energy = 489.031108042066 Exchange-Corr. energy = -49.825206068289 Nuclear repulsion energy = 302.815538081671 Numeric. integr. density = 51.999986652111 Total iterative time = 20.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 -0.000006 -0.000028 -0.000091 2 O -1.754588 -4.056667 0.219019 0.000032 -0.000035 0.000039 3 N -1.901417 0.327486 -0.200731 0.000068 0.000001 0.000175 4 C -0.189428 2.352490 -0.185476 0.000015 0.000740 -0.000805 5 O -0.631922 4.570818 -0.458806 0.000231 -0.000849 0.000467 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 5 xyz: 3(-) wall time: 3909.7 date: Mon Oct 24 12:27:16 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 3911.0 Time prior to 1st pass: 3911.0 Total DFT energy = -392.709152783097 One electron energy = -1134.644785504004 Coulomb energy = 488.988015082771 Exchange-Corr. energy = -49.824220644432 Nuclear repulsion energy = 302.771838282567 Numeric. integr. density = 51.999986615304 Total iterative time = 20.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000105 -0.000004 -0.000129 2 O -1.754588 -4.056667 0.219019 0.000013 -0.000059 0.000037 3 N -1.901417 0.327486 -0.200731 -0.000022 -0.000066 -0.000168 4 C -0.189428 2.352490 -0.185476 0.000421 -0.000906 0.000976 5 O -0.631922 4.570818 -0.478806 -0.000261 0.001129 -0.000603 6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 6 xyz: 1(+) wall time: 3953.7 date: Mon Oct 24 12:28:00 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 3954.9 Time prior to 1st pass: 3955.0 Total DFT energy = -392.709111173903 One electron energy = -1134.455479030194 Coulomb energy = 488.893475871103 Exchange-Corr. energy = -49.823326889451 Nuclear repulsion energy = 302.676218874639 Numeric. integr. density = 51.999985765269 Total iterative time = 21.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 -0.000690 -0.000538 -0.000171 2 O -1.754588 -4.056667 0.219019 0.000019 -0.000060 0.000024 3 N -1.901417 0.327486 -0.200731 -0.000828 -0.000492 -0.000073 4 C -0.189428 2.352490 -0.185476 -0.002320 0.000221 -0.000200 5 O -0.631922 4.570818 -0.468806 -0.000059 0.000702 -0.000153 6 N 2.057314 1.133683 0.234300 0.009131 0.001444 0.000867 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 6 xyz: 1(-) wall time: 3998.3 date: Mon Oct 24 12:28:45 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 3999.5 Time prior to 1st pass: 3999.5 Total DFT energy = -392.709107805931 One electron energy = -1134.921354222492 Coulomb energy = 489.126293566965 Exchange-Corr. energy = -49.826129127274 Nuclear repulsion energy = 302.912081976870 Numeric. integr. density = 51.999987490781 Total iterative time = 20.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000791 0.000506 -0.000048 2 O -1.754588 -4.056667 0.219019 0.000025 -0.000036 0.000052 3 N -1.901417 0.327486 -0.200731 0.000884 0.000434 0.000082 4 C -0.189428 2.352490 -0.185476 0.002831 -0.000416 0.000378 5 O -0.631922 4.570818 -0.468806 0.000034 -0.000445 0.000027 6 N 2.037314 1.133683 0.234300 -0.009397 -0.001369 -0.000611 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 6 xyz: 2(+) wall time: 4042.0 date: Mon Oct 24 12:29:29 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 4043.2 Time prior to 1st pass: 4043.3 Total DFT energy = -392.709122002292 One electron energy = -1134.592172666783 Coulomb energy = 488.962455094961 Exchange-Corr. energy = -49.824800726240 Nuclear repulsion energy = 302.745396295770 Numeric. integr. density = 51.999985924352 Total iterative time = 20.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 -0.000283 -0.000597 -0.000096 2 O -1.754588 -4.056667 0.219019 -0.000061 -0.000183 0.000052 3 N -1.901417 0.327486 -0.200731 0.000035 0.000074 -0.000000 4 C -0.189428 2.352490 -0.185476 0.000873 -0.001823 0.000304 5 O -0.631922 4.570818 -0.468806 0.000546 -0.000126 0.000055 6 N 2.047314 1.143683 0.234300 0.001266 0.006552 -0.000370 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 6 xyz: 2(-) wall time: 4086.0 date: Mon Oct 24 12:30:13 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 4087.2 Time prior to 1st pass: 4087.3 Total DFT energy = -392.709121080073 One electron energy = -1134.784956397874 Coulomb energy = 489.057472965045 Exchange-Corr. energy = -49.824648421872 Nuclear repulsion energy = 302.843010774628 Numeric. integr. density = 51.999987332905 Total iterative time = 20.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000392 0.000571 -0.000123 2 O -1.754588 -4.056667 0.219019 0.000106 0.000090 0.000023 3 N -1.901417 0.327486 -0.200731 0.000001 -0.000141 0.000007 4 C -0.189428 2.352490 -0.185476 -0.000414 0.001675 -0.000137 5 O -0.631922 4.570818 -0.468806 -0.000567 0.000379 -0.000180 6 N 2.047314 1.123683 0.234300 -0.001577 -0.006704 0.000642 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 6 xyz: 3(+) wall time: 4131.2 date: Mon Oct 24 12:30:58 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 4132.4 Time prior to 1st pass: 4132.5 Total DFT energy = -392.709152056902 One electron energy = -1134.661947915531 Coulomb energy = 488.996628400403 Exchange-Corr. energy = -49.824376693281 Nuclear repulsion energy = 302.780544151506 Numeric. integr. density = 51.999986664223 Total iterative time = 20.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 -0.000012 -0.000001 -0.000016 2 O -1.754588 -4.056667 0.219019 0.000016 -0.000035 0.000136 3 N -1.901417 0.327486 -0.200731 -0.000094 -0.000118 0.000061 4 C -0.189428 2.352490 -0.185476 -0.000083 0.000087 -0.000534 5 O -0.631922 4.570818 -0.468806 -0.000102 0.000280 0.000068 6 N 2.047314 1.133683 0.244300 0.000600 -0.000559 0.000675 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 6 xyz: 3(-) wall time: 4175.5 date: Mon Oct 24 12:31:42 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 4176.7 Time prior to 1st pass: 4176.8 Total DFT energy = -392.709154837622 One electron energy = -1134.713015349248 Coulomb energy = 489.022314575783 Exchange-Corr. energy = -49.825033435066 Nuclear repulsion energy = 302.806579370909 Numeric. integr. density = 51.999986612217 Total iterative time = 20.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000100 -0.000034 -0.000205 2 O -1.754588 -4.056667 0.219019 0.000030 -0.000059 -0.000061 3 N -1.901417 0.327486 -0.200731 0.000140 0.000050 -0.000054 4 C -0.189428 2.352490 -0.185476 0.000512 -0.000228 0.000691 5 O -0.631922 4.570818 -0.468806 0.000078 -0.000023 -0.000195 6 N 2.047314 1.133683 0.224300 -0.000905 0.000515 -0.000405 7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 7 xyz: 1(+) wall time: 4218.9 date: Mon Oct 24 12:32:26 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 4220.1 Time prior to 1st pass: 4220.2 Total DFT energy = -392.709121472411 One electron energy = -1134.432633734844 Coulomb energy = 488.878852937986 Exchange-Corr. energy = -49.820969623510 Nuclear repulsion energy = 302.665628947957 Numeric. integr. density = 51.999987817141 Total iterative time = 34.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 -0.004901 -0.000199 -0.000605 2 O -1.754588 -4.056667 0.219019 -0.000189 -0.000301 0.000031 3 N -1.901417 0.327486 -0.200731 -0.000745 0.000508 -0.000178 4 C -0.189428 2.352490 -0.185476 -0.000121 0.000104 0.000023 5 O -0.631922 4.570818 -0.468806 0.000032 0.000074 -0.000059 6 N 2.047314 1.133683 0.234300 -0.001056 -0.000688 0.000146 7 N 1.829391 -1.470889 0.426786 0.006972 0.000736 0.000687 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 7 xyz: 1(-) wall time: 4276.0 date: Mon Oct 24 12:33:23 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 4277.3 Time prior to 1st pass: 4277.3 Total DFT energy = -392.709119797268 One electron energy = -1134.944530056527 Coulomb energy = 489.141179130369 Exchange-Corr. energy = -49.828502503016 Nuclear repulsion energy = 302.922733631907 Numeric. integr. density = 51.999985493656 Total iterative time = 33.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.005193 0.000203 0.000410 2 O -1.754588 -4.056667 0.219019 0.000237 0.000208 0.000045 3 N -1.901417 0.327486 -0.200731 0.000798 -0.000574 0.000187 4 C -0.189428 2.352490 -0.185476 0.000557 -0.000250 0.000139 5 O -0.631922 4.570818 -0.468806 -0.000057 0.000184 -0.000067 6 N 2.047314 1.133683 0.234300 0.000766 0.000650 0.000123 7 N 1.809391 -1.470889 0.426786 -0.007253 -0.000653 -0.000735 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 7 xyz: 2(+) wall time: 4333.1 date: Mon Oct 24 12:34:20 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 4334.4 Time prior to 1st pass: 4334.4 Total DFT energy = -392.709132249385 One electron energy = -1134.858793955987 Coulomb energy = 489.093766841871 Exchange-Corr. energy = -49.826325940332 Nuclear repulsion energy = 302.882220805063 Numeric. integr. density = 51.999988327684 Total iterative time = 20.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 -0.000877 -0.001226 -0.000188 2 O -1.754588 -4.056667 0.219019 -0.000458 -0.000046 -0.000022 3 N -1.901417 0.327486 -0.200731 0.000145 -0.000155 0.000053 4 C -0.189428 2.352490 -0.185476 0.000613 -0.000425 0.000154 5 O -0.631922 4.570818 -0.468806 0.000004 -0.000024 -0.000040 6 N 2.047314 1.133683 0.234300 0.000077 -0.002688 0.000384 7 N 1.819391 -1.460889 0.426786 0.000638 0.004681 -0.000263 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 7 xyz: 2(-) wall time: 4376.2 date: Mon Oct 24 12:35:03 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 4377.4 Time prior to 1st pass: 4377.4 Total DFT energy = -392.709133496911 One electron energy = -1134.518165369825 Coulomb energy = 488.926079331280 Exchange-Corr. energy = -49.823118933492 Nuclear repulsion energy = 302.706071475126 Numeric. integr. density = 51.999985053528 Total iterative time = 20.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000968 0.001183 -0.000032 2 O -1.754588 -4.056667 0.219019 0.000504 -0.000048 0.000097 3 N -1.901417 0.327486 -0.200731 -0.000104 0.000091 -0.000046 4 C -0.189428 2.352490 -0.185476 -0.000172 0.000274 0.000009 5 O -0.631922 4.570818 -0.468806 -0.000028 0.000278 -0.000085 6 N 2.047314 1.133683 0.234300 -0.000375 0.002545 -0.000106 7 N 1.819391 -1.480889 0.426786 -0.000701 -0.004440 0.000232 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 7 xyz: 3(+) wall time: 4420.0 date: Mon Oct 24 12:35:47 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 4421.3 Time prior to 1st pass: 4421.3 Total DFT energy = -392.709151470721 One electron energy = -1134.641326430953 Coulomb energy = 488.986536709636 Exchange-Corr. energy = -49.824115280905 Nuclear repulsion energy = 302.769753531501 Numeric. integr. density = 51.999986611984 Total iterative time = 20.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 -0.000466 -0.000024 -0.000962 2 O -1.754588 -4.056667 0.219019 0.000048 -0.000070 0.000050 3 N -1.901417 0.327486 -0.200731 -0.000107 0.000075 0.000258 4 C -0.189428 2.352490 -0.185476 0.000111 0.000005 0.000041 5 O -0.631922 4.570818 -0.468806 -0.000010 0.000117 -0.000002 6 N 2.047314 1.133683 0.234300 -0.000204 0.000107 -0.000233 7 N 1.819391 -1.470889 0.436786 0.000715 -0.000197 0.000962 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 7 xyz: 3(-) wall time: 4464.1 date: Mon Oct 24 12:36:31 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 4465.3 Time prior to 1st pass: 4465.3 Total DFT energy = -392.709151335311 One electron energy = -1134.733678052215 Coulomb energy = 489.032400649160 Exchange-Corr. energy = -49.825296996473 Nuclear repulsion energy = 302.817423064216 Numeric. integr. density = 51.999986660616 Total iterative time = 20.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000555 -0.000006 0.000736 2 O -1.754588 -4.056667 0.219019 -0.000002 -0.000025 0.000025 3 N -1.901417 0.327486 -0.200731 0.000153 -0.000142 -0.000252 4 C -0.189428 2.352490 -0.185476 0.000319 -0.000147 0.000119 5 O -0.631922 4.570818 -0.468806 -0.000014 0.000140 -0.000124 6 N 2.047314 1.133683 0.234300 -0.000086 -0.000146 0.000500 7 N 1.819391 -1.470889 0.416786 -0.000780 0.000310 -0.000973 8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 8 xyz: 1(+) wall time: 4507.5 date: Mon Oct 24 12:37:14 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 4508.7 Time prior to 1st pass: 4508.8 Total DFT energy = -392.709143681143 One electron energy = -1134.664189900382 Coulomb energy = 488.999207967178 Exchange-Corr. energy = -49.823389919168 Nuclear repulsion energy = 302.779228171228 Numeric. integr. density = 51.999986402534 Total iterative time = 20.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000294 -0.000176 -0.000063 2 O -1.754588 -4.056667 0.219019 -0.002725 0.002444 -0.000527 3 N -1.901417 0.327486 -0.200731 -0.000008 -0.000058 -0.000001 4 C -0.189428 2.352490 -0.185476 0.000243 -0.000099 0.000085 5 O -0.631922 4.570818 -0.468806 -0.000022 0.000142 -0.000065 6 N 2.047314 1.133683 0.234300 -0.000175 -0.000055 0.000134 7 N 1.819391 -1.470889 0.426786 -0.000065 0.000077 -0.000015 8 H -0.499192 -5.356638 0.496048 0.002489 -0.002206 0.000505 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 8 xyz: 1(-) wall time: 4551.3 date: Mon Oct 24 12:37:58 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 4552.6 Time prior to 1st pass: 4552.6 Total DFT energy = -392.709141727702 One electron energy = -1134.712324165657 Coulomb energy = 489.020485499041 Exchange-Corr. energy = -49.826050520642 Nuclear repulsion energy = 302.808747459556 Numeric. integr. density = 51.999986890706 Total iterative time = 20.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 -0.000193 0.000149 -0.000157 2 O -1.754588 -4.056667 0.219019 0.002808 -0.002616 0.000619 3 N -1.901417 0.327486 -0.200731 0.000053 -0.000006 0.000008 4 C -0.189428 2.352490 -0.185476 0.000191 -0.000045 0.000076 5 O -0.631922 4.570818 -0.468806 -0.000004 0.000115 -0.000060 6 N 2.047314 1.133683 0.234300 -0.000114 0.000011 0.000135 7 N 1.819391 -1.470889 0.426786 -0.000012 0.000043 -0.000007 8 H -0.519192 -5.356638 0.496048 -0.002722 0.002418 -0.000561 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 8 xyz: 2(+) wall time: 4595.7 date: Mon Oct 24 12:38:42 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 4596.9 Time prior to 1st pass: 4597.0 Total DFT energy = -392.709139146936 One electron energy = -1134.738551960948 Coulomb energy = 489.031331463163 Exchange-Corr. energy = -49.826253404436 Nuclear repulsion energy = 302.824334755285 Numeric. integr. density = 51.999986875456 Total iterative time = 20.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000305 -0.000508 -0.000033 2 O -1.754588 -4.056667 0.219019 0.002091 -0.002769 0.000545 3 N -1.901417 0.327486 -0.200731 -0.000020 -0.000063 0.000003 4 C -0.189428 2.352490 -0.185476 0.000234 -0.000067 0.000083 5 O -0.631922 4.570818 -0.468806 -0.000021 0.000128 -0.000064 6 N 2.047314 1.133683 0.234300 -0.000138 0.000017 0.000131 7 N 1.819391 -1.470889 0.426786 0.000003 0.000089 -0.000009 8 H -0.509192 -5.346638 0.496048 -0.002446 0.003240 -0.000605 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 8 xyz: 2(-) wall time: 4639.4 date: Mon Oct 24 12:39:26 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 4640.6 Time prior to 1st pass: 4640.7 Total DFT energy = -392.709140813747 One electron energy = -1134.638122971078 Coulomb energy = 488.988444997135 Exchange-Corr. energy = -49.823191863858 Nuclear repulsion energy = 302.763729024055 Numeric. integr. density = 51.999986420982 Total iterative time = 20.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 -0.000201 0.000468 -0.000185 2 O -1.754588 -4.056667 0.219019 -0.001972 0.002626 -0.000453 3 N -1.901417 0.327486 -0.200731 0.000065 -0.000001 0.000004 4 C -0.189428 2.352490 -0.185476 0.000200 -0.000077 0.000078 5 O -0.631922 4.570818 -0.468806 -0.000005 0.000128 -0.000062 6 N 2.047314 1.133683 0.234300 -0.000152 -0.000060 0.000139 7 N 1.819391 -1.470889 0.426786 -0.000080 0.000031 -0.000013 8 H -0.509192 -5.366638 0.496048 0.002173 -0.003047 0.000547 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 8 xyz: 3(+) wall time: 4683.5 date: Mon Oct 24 12:40:10 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 4684.7 Time prior to 1st pass: 4684.7 Total DFT energy = -392.709155369569 One electron energy = -1134.680685361595 Coulomb energy = 489.006748798708 Exchange-Corr. energy = -49.824450097944 Nuclear repulsion energy = 302.789231291263 Numeric. integr. density = 51.999986580395 Total iterative time = 20.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000065 0.000017 -0.000116 2 O -1.754588 -4.056667 0.219019 -0.000514 0.000519 -0.000156 3 N -1.901417 0.327486 -0.200731 0.000019 -0.000031 0.000025 4 C -0.189428 2.352490 -0.185476 0.000219 -0.000076 0.000095 5 O -0.631922 4.570818 -0.468806 -0.000013 0.000130 -0.000063 6 N 2.047314 1.133683 0.234300 -0.000148 -0.000034 0.000122 7 N 1.819391 -1.470889 0.426786 -0.000049 0.000060 -0.000017 8 H -0.509192 -5.356638 0.506048 0.000443 -0.000517 0.000171 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 8 xyz: 3(-) wall time: 4726.9 date: Mon Oct 24 12:40:53 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 4728.1 Time prior to 1st pass: 4728.1 Total DFT energy = -392.709155034215 One electron energy = -1134.695596135140 Coulomb energy = 489.012858644482 Exchange-Corr. energy = -49.824978266343 Nuclear repulsion energy = 302.798560722786 Numeric. integr. density = 51.999986675539 Total iterative time = 20.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000036 -0.000050 -0.000104 2 O -1.754588 -4.056667 0.219019 0.000543 -0.000599 0.000220 3 N -1.901417 0.327486 -0.200731 0.000026 -0.000034 -0.000018 4 C -0.189428 2.352490 -0.185476 0.000215 -0.000067 0.000067 5 O -0.631922 4.570818 -0.468806 -0.000012 0.000127 -0.000062 6 N 2.047314 1.133683 0.234300 -0.000141 -0.000010 0.000147 7 N 1.819391 -1.470889 0.426786 -0.000028 0.000060 -0.000004 8 H -0.509192 -5.356638 0.486048 -0.000623 0.000640 -0.000198 9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 9 xyz: 1(+) wall time: 4769.9 date: Mon Oct 24 12:41:37 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 4771.2 Time prior to 1st pass: 4771.2 Total DFT energy = -392.709132561936 One electron energy = -1134.744527117110 Coulomb energy = 489.035596613113 Exchange-Corr. energy = -49.826865696850 Nuclear repulsion energy = 302.826663638911 Numeric. integr. density = 51.999986233619 Total iterative time = 20.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 -0.000051 -0.000002 -0.000112 2 O -1.754588 -4.056667 0.219019 0.000036 -0.000049 0.000041 3 N -1.901417 0.327486 -0.200731 -0.004586 0.000298 -0.000626 4 C -0.189428 2.352490 -0.185476 0.000111 -0.000072 0.000074 5 O -0.631922 4.570818 -0.468806 0.000000 0.000153 -0.000061 6 N 2.047314 1.133683 0.234300 -0.000168 -0.000003 0.000129 7 N 1.819391 -1.470889 0.426786 -0.000008 0.000038 -0.000013 8 H -0.509192 -5.356638 0.496048 -0.000100 0.000072 -0.000020 9 H -3.764615 0.494044 -0.458341 0.004692 -0.000445 0.000659 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 9 xyz: 1(-) wall time: 4812.9 date: Mon Oct 24 12:42:20 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 4814.2 Time prior to 1st pass: 4814.2 Total DFT energy = -392.709131389949 One electron energy = -1134.632284167459 Coulomb energy = 488.984235616542 Exchange-Corr. energy = -49.822589985550 Nuclear repulsion energy = 302.761507146518 Numeric. integr. density = 51.999987009759 Total iterative time = 20.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000151 -0.000030 -0.000107 2 O -1.754588 -4.056667 0.219019 0.000008 -0.000045 0.000034 3 N -1.901417 0.327486 -0.200731 0.004486 -0.000345 0.000606 4 C -0.189428 2.352490 -0.185476 0.000321 -0.000073 0.000087 5 O -0.631922 4.570818 -0.468806 -0.000025 0.000103 -0.000065 6 N 2.047314 1.133683 0.234300 -0.000122 -0.000041 0.000140 7 N 1.819391 -1.470889 0.426786 -0.000069 0.000082 -0.000008 8 H -0.509192 -5.356638 0.496048 -0.000095 0.000067 -0.000020 9 H -3.784615 0.494044 -0.458341 -0.004716 0.000277 -0.000600 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 9 xyz: 2(+) wall time: 4856.4 date: Mon Oct 24 12:43:03 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 4857.7 Time prior to 1st pass: 4857.7 Total DFT energy = -392.709154047628 One electron energy = -1134.682945670863 Coulomb energy = 489.007602649177 Exchange-Corr. energy = -49.824500822273 Nuclear repulsion energy = 302.790689796331 Numeric. integr. density = 51.999986594101 Total iterative time = 21.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000323 0.000095 -0.000093 2 O -1.754588 -4.056667 0.219019 0.000000 -0.000037 0.000033 3 N -1.901417 0.327486 -0.200731 0.000326 -0.000786 0.000114 4 C -0.189428 2.352490 -0.185476 0.000012 0.000151 0.000026 5 O -0.631922 4.570818 -0.468806 0.000036 0.000098 -0.000055 6 N 2.047314 1.133683 0.234300 -0.000219 -0.000079 0.000134 7 N 1.819391 -1.470889 0.426786 0.000016 -0.000007 0.000008 8 H -0.509192 -5.356638 0.496048 -0.000098 0.000068 -0.000020 9 H -3.774615 0.504044 -0.458341 -0.000454 0.000479 -0.000076 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 9 xyz: 2(-) wall time: 4900.9 date: Mon Oct 24 12:43:48 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 4902.2 Time prior to 1st pass: 4902.2 Total DFT energy = -392.709152579487 One electron energy = -1134.693389627973 Coulomb energy = 489.011997713590 Exchange-Corr. energy = -49.824920563728 Nuclear repulsion energy = 302.797159898624 Numeric. integr. density = 51.999986670858 Total iterative time = 20.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 -0.000226 -0.000127 -0.000127 2 O -1.754588 -4.056667 0.219019 0.000044 -0.000058 0.000042 3 N -1.901417 0.327486 -0.200731 -0.000260 0.000719 -0.000105 4 C -0.189428 2.352490 -0.185476 0.000420 -0.000296 0.000136 5 O -0.631922 4.570818 -0.468806 -0.000061 0.000159 -0.000071 6 N 2.047314 1.133683 0.234300 -0.000071 0.000036 0.000135 7 N 1.819391 -1.470889 0.426786 -0.000093 0.000128 -0.000029 8 H -0.509192 -5.356638 0.496048 -0.000097 0.000071 -0.000020 9 H -3.774615 0.484044 -0.458341 0.000268 -0.000625 0.000105 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 9 xyz: 3(+) wall time: 4944.9 date: Mon Oct 24 12:44:32 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 4946.2 Time prior to 1st pass: 4946.2 Total DFT energy = -392.709155087623 One electron energy = -1134.695688195385 Coulomb energy = 489.013169680831 Exchange-Corr. energy = -49.824991701564 Nuclear repulsion energy = 302.798355128495 Numeric. integr. density = 51.999986592553 Total iterative time = 20.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000012 -0.000026 -0.000206 2 O -1.754588 -4.056667 0.219019 0.000028 -0.000050 0.000028 3 N -1.901417 0.327486 -0.200731 -0.000577 0.000081 -0.000073 4 C -0.189428 2.352490 -0.185476 0.000219 -0.000109 0.000027 5 O -0.631922 4.570818 -0.468806 -0.000012 0.000134 -0.000082 6 N 2.047314 1.133683 0.234300 -0.000139 -0.000011 0.000153 7 N 1.819391 -1.470889 0.426786 -0.000042 0.000068 0.000050 8 H -0.509192 -5.356638 0.496048 -0.000097 0.000069 -0.000023 9 H -3.774615 0.494044 -0.448341 0.000539 -0.000166 0.000183 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 9 xyz: 3(-) wall time: 4988.2 date: Mon Oct 24 12:45:15 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 4989.5 Time prior to 1st pass: 4989.5 Total DFT energy = -392.709155401917 One electron energy = -1134.680598647828 Coulomb energy = 489.006419313186 Exchange-Corr. energy = -49.824431895119 Nuclear repulsion energy = 302.789455827843 Numeric. integr. density = 51.999986672453 Total iterative time = 20.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000085 -0.000007 -0.000013 2 O -1.754588 -4.056667 0.219019 0.000016 -0.000045 0.000047 3 N -1.901417 0.327486 -0.200731 0.000646 -0.000148 0.000090 4 C -0.189428 2.352490 -0.185476 0.000212 -0.000034 0.000134 5 O -0.631922 4.570818 -0.468806 -0.000013 0.000122 -0.000044 6 N 2.047314 1.133683 0.234300 -0.000150 -0.000033 0.000117 7 N 1.819391 -1.470889 0.426786 -0.000035 0.000052 -0.000071 8 H -0.509192 -5.356638 0.496048 -0.000098 0.000070 -0.000017 9 H -3.774615 0.494044 -0.468341 -0.000729 0.000017 -0.000161 10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000 atom: 10 xyz: 1(+) wall time: 5032.1 date: Mon Oct 24 12:45:59 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 5033.4 Time prior to 1st pass: 5033.4 Total DFT energy = -392.709134605206 One electron energy = -1134.635474545830 Coulomb energy = 488.985431504127 Exchange-Corr. energy = -49.822764418787 Nuclear repulsion energy = 302.763672855284 Numeric. integr. density = 51.999987001948 Total iterative time = 20.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000005 -0.000007 -0.000116 2 O -1.754588 -4.056667 0.219019 0.000051 -0.000013 0.000036 3 N -1.901417 0.327486 -0.200731 -0.000015 -0.000029 -0.000006 4 C -0.189428 2.352490 -0.185476 0.000075 -0.000185 0.000095 5 O -0.631922 4.570818 -0.468806 0.000018 0.000109 -0.000057 6 N 2.047314 1.133683 0.234300 -0.004126 -0.001539 -0.000037 7 N 1.819391 -1.470889 0.426786 0.000066 0.000061 0.000007 8 H -0.509192 -5.356638 0.496048 -0.000095 0.000066 -0.000019 9 H -3.774615 0.494044 -0.458341 -0.000080 -0.000085 0.000016 10 H 3.763745 1.955928 0.279993 0.004102 0.001622 0.000081 atom: 10 xyz: 1(-) wall time: 5076.3 date: Mon Oct 24 12:46:43 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 5077.5 Time prior to 1st pass: 5077.5 Total DFT energy = -392.709135502424 One electron energy = -1134.741261104728 Coulomb energy = 489.034361646090 Exchange-Corr. energy = -49.826685393190 Nuclear repulsion energy = 302.824449349403 Numeric. integr. density = 51.999986249505 Total iterative time = 20.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000098 -0.000025 -0.000103 2 O -1.754588 -4.056667 0.219019 -0.000008 -0.000083 0.000039 3 N -1.901417 0.327486 -0.200731 0.000060 -0.000035 0.000013 4 C -0.189428 2.352490 -0.185476 0.000362 0.000040 0.000067 5 O -0.631922 4.570818 -0.468806 -0.000043 0.000150 -0.000069 6 N 2.047314 1.133683 0.234300 0.003941 0.001562 0.000311 7 N 1.819391 -1.470889 0.426786 -0.000145 0.000061 -0.000029 8 H -0.509192 -5.356638 0.496048 -0.000100 0.000073 -0.000021 9 H -3.774615 0.494044 -0.458341 -0.000090 -0.000066 0.000016 10 H 3.743745 1.955928 0.279993 -0.004075 -0.001675 -0.000225 atom: 10 xyz: 2(+) wall time: 5119.9 date: Mon Oct 24 12:47:26 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 5121.1 Time prior to 1st pass: 5121.1 Total DFT energy = -392.709148900622 One electron energy = -1134.664868879658 Coulomb energy = 488.998757940338 Exchange-Corr. energy = -49.823703936470 Nuclear repulsion energy = 302.780665975167 Numeric. integr. density = 51.999986823878 Total iterative time = 20.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000063 -0.000115 -0.000097 2 O -1.754588 -4.056667 0.219019 0.000003 -0.000045 0.000036 3 N -1.901417 0.327486 -0.200731 0.000082 -0.000036 0.000017 4 C -0.189428 2.352490 -0.185476 0.000292 0.000153 0.000047 5 O -0.631922 4.570818 -0.468806 -0.000033 0.000080 -0.000061 6 N 2.047314 1.133683 0.234300 -0.001593 -0.001405 0.000175 7 N 1.819391 -1.470889 0.426786 -0.000340 -0.000036 -0.000035 8 H -0.509192 -5.356638 0.496048 -0.000098 0.000073 -0.000020 9 H -3.774615 0.494044 -0.458341 -0.000080 -0.000063 0.000017 10 H 3.753745 1.965928 0.279993 0.001705 0.001394 -0.000079 atom: 10 xyz: 2(-) wall time: 5163.7 date: Mon Oct 24 12:48:10 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 5164.9 Time prior to 1st pass: 5165.0 Total DFT energy = -392.709149019296 One electron energy = -1134.711527886953 Coulomb energy = 489.020867026803 Exchange-Corr. energy = -49.825724591870 Nuclear repulsion energy = 302.807236432724 Numeric. integr. density = 51.999986434776 Total iterative time = 21.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000039 0.000084 -0.000122 2 O -1.754588 -4.056667 0.219019 0.000041 -0.000050 0.000040 3 N -1.901417 0.327486 -0.200731 -0.000038 -0.000028 -0.000011 4 C -0.189428 2.352490 -0.185476 0.000143 -0.000298 0.000115 5 O -0.631922 4.570818 -0.468806 0.000007 0.000177 -0.000065 6 N 2.047314 1.133683 0.234300 0.001320 0.001353 0.000093 7 N 1.819391 -1.470889 0.426786 0.000266 0.000160 0.000014 8 H -0.509192 -5.356638 0.496048 -0.000097 0.000065 -0.000019 9 H -3.774615 0.494044 -0.458341 -0.000089 -0.000088 0.000015 10 H 3.753745 1.945928 0.279993 -0.001592 -0.001375 -0.000059 atom: 10 xyz: 3(+) wall time: 5208.3 date: Mon Oct 24 12:48:55 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 5209.5 Time prior to 1st pass: 5209.6 Total DFT energy = -392.709156459959 One electron energy = -1134.686285376534 Coulomb energy = 489.009306913486 Exchange-Corr. energy = -49.824682069666 Nuclear repulsion energy = 302.792504072756 Numeric. integr. density = 51.999986633138 Total iterative time = 20.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000036 -0.000016 -0.000114 2 O -1.754588 -4.056667 0.219019 0.000027 -0.000035 0.000062 3 N -1.901417 0.327486 -0.200731 0.000003 -0.000027 0.000041 4 C -0.189428 2.352490 -0.185476 0.000161 -0.000095 0.000002 5 O -0.631922 4.570818 -0.468806 0.000000 0.000116 -0.000079 6 N 2.047314 1.133683 0.234300 -0.000290 0.000023 0.000185 7 N 1.819391 -1.470889 0.426786 0.000006 0.000038 -0.000108 8 H -0.509192 -5.356638 0.496048 -0.000097 0.000070 -0.000022 9 H -3.774615 0.494044 -0.458341 -0.000085 -0.000077 0.000029 10 H 3.753745 1.955928 0.289993 0.000237 0.000003 0.000004 atom: 10 xyz: 3(-) wall time: 5252.0 date: Mon Oct 24 12:49:39 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Caching 1-el integrals Time after variat. SCF: 5253.3 Time prior to 1st pass: 5253.3 Total DFT energy = -392.709155089348 One electron energy = -1134.689994052716 Coulomb energy = 489.010277461086 Exchange-Corr. energy = -49.824741242946 Nuclear repulsion energy = 302.795302745228 Numeric. integr. density = 51.999986630520 Total iterative time = 20.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.561919 -1.839513 0.162991 0.000065 -0.000016 -0.000106 2 O -1.754588 -4.056667 0.219019 0.000016 -0.000061 0.000013 3 N -1.901417 0.327486 -0.200731 0.000042 -0.000038 -0.000034 4 C -0.189428 2.352490 -0.185476 0.000277 -0.000050 0.000159 5 O -0.631922 4.570818 -0.468806 -0.000026 0.000142 -0.000046 6 N 2.047314 1.133683 0.234300 -0.000025 -0.000078 0.000081 7 N 1.819391 -1.470889 0.426786 -0.000082 0.000086 0.000087 8 H -0.509192 -5.356638 0.496048 -0.000098 0.000069 -0.000017 9 H -3.774615 0.494044 -0.458341 -0.000085 -0.000074 0.000003 10 H 3.753745 1.955928 0.269993 -0.000083 0.000020 -0.000140 finite difference hessian delta = 1.00000000000000002E-002 1 2 3 4 5 6 7 8 1 0.8835 0.1090 0.0832 -0.1886 -0.1279 -0.0091 -0.2120 0.0753 2 0.1090 0.8784 -0.0513 -0.0835 -0.3224 0.0126 0.0924 -0.2562 3 0.0832 -0.0513 0.1839 -0.0103 0.0098 -0.0454 -0.0280 0.0276 4 -0.1886 -0.0835 -0.0103 0.4675 -0.0817 0.0624 0.0280 0.0229 5 -0.1279 -0.3224 0.0098 -0.0817 0.6559 -0.0674 -0.0130 -0.0508 6 -0.0091 0.0126 -0.0454 0.0624 -0.0674 0.0475 0.0042 0.0077 7 -0.2120 0.0924 -0.0280 0.0280 -0.0130 0.0042 0.9711 -0.0690 8 0.0753 -0.2562 0.0276 0.0229 -0.0508 0.0077 -0.0690 0.6229 9 -0.0276 0.0294 -0.0618 0.0021 0.0051 0.0032 0.1232 -0.0626 10 0.0904 -0.0349 0.0135 -0.0230 -0.0048 -0.0022 -0.1993 -0.0290 11 0.0083 -0.0781 0.0092 0.0019 0.0068 -0.0003 -0.0271 -0.1612 12 0.0113 0.0046 0.0077 -0.0035 -0.0017 0.0003 -0.0144 0.0081 13 -0.0259 0.0029 -0.0037 0.0063 0.0017 0.0006 0.0327 -0.0390 14 0.0047 0.0057 0.0002 -0.0017 -0.0082 0.0005 -0.0259 -0.0715 15 -0.0055 -0.0012 0.0019 0.0010 0.0012 0.0001 0.0045 0.0034 16 -0.0741 -0.0522 -0.0062 -0.0003 -0.0012 -0.0014 -0.0856 -0.0463 17 -0.0338 -0.0584 0.0013 -0.0084 -0.0137 0.0014 0.0017 0.0108 18 -0.0056 0.0017 0.0095 -0.0007 0.0012 0.0098 -0.0117 -0.0084 19 -0.5047 -0.0201 -0.0508 -0.0213 -0.0254 -0.0007 -0.0772 0.0541 20 -0.0923 -0.1205 -0.0078 -0.0481 0.0001 -0.0059 0.0125 -0.0123 21 -0.0511 -0.0009 -0.0849 0.0025 -0.0022 0.0013 -0.0130 0.0109 22 0.0243 -0.0162 0.0047 -0.2767 0.2530 -0.0573 -0.0031 -0.0026 23 0.0253 -0.0488 0.0076 0.2031 -0.2698 0.0499 -0.0043 -0.0031 24 0.0014 0.0034 -0.0006 -0.0528 0.0559 -0.0188 -0.0003 0.0001 25 -0.0101 0.0014 -0.0002 0.0014 -0.0002 0.0003 -0.4536 0.0322 26 0.0275 0.0111 0.0017 -0.0022 0.0010 -0.0005 0.0293 -0.0752 27 -0.0037 -0.0009 -0.0096 0.0006 -0.0002 -0.0009 -0.0612 0.0115 28 -0.0047 0.0009 -0.0006 0.0029 0.0035 -0.0002 -0.0037 0.0003 29 0.0012 -0.0100 0.0012 -0.0019 0.0003 -0.0002 0.0060 -0.0004 30 -0.0014 0.0000 -0.0004 0.0006 0.0013 0.0024 -0.0019 0.0005 9 10 11 12 13 14 15 16 1 -0.0276 0.0904 0.0083 0.0113 -0.0259 0.0047 -0.0055 -0.0741 2 0.0294 -0.0349 -0.0781 0.0046 0.0029 0.0057 -0.0012 -0.0522 3 -0.0618 0.0135 0.0092 0.0077 -0.0037 0.0002 0.0019 -0.0062 4 0.0021 -0.0230 0.0019 -0.0035 0.0063 -0.0017 0.0010 -0.0003 5 0.0051 -0.0048 0.0068 -0.0017 0.0017 -0.0082 0.0012 -0.0012 6 0.0032 -0.0022 -0.0003 0.0003 0.0006 0.0005 0.0001 -0.0014 7 0.1232 -0.1993 -0.0271 -0.0144 0.0327 -0.0259 0.0045 -0.0856 8 -0.0626 -0.0290 -0.1612 0.0081 -0.0390 -0.0715 0.0034 -0.0463 9 0.0774 -0.0142 0.0058 -0.0650 0.0059 0.0060 0.0172 -0.0077 10 -0.0142 0.5835 -0.1395 0.0626 -0.1365 0.1137 -0.0203 -0.2575 11 0.0058 -0.1395 1.0632 -0.1072 0.1208 -0.6703 0.0823 0.0319 12 -0.0650 0.0626 -0.1072 0.2231 -0.0197 0.0743 -0.0890 -0.0289 13 0.0059 -0.1365 0.1208 -0.0197 0.1135 -0.1423 0.0243 -0.0047 14 0.0060 0.1137 -0.6703 0.0743 -0.1423 0.7946 -0.0970 0.0573 15 0.0172 -0.0203 0.0823 -0.0890 0.0243 -0.0970 0.0535 -0.0090 16 -0.0077 -0.2575 0.0319 -0.0289 -0.0047 0.0573 -0.0090 0.9264 17 -0.0003 0.0643 -0.1749 0.0221 0.0556 -0.0252 0.0117 0.1414 18 0.0058 -0.0298 0.0158 -0.0613 -0.0090 0.0152 0.0131 0.0746 19 -0.0183 -0.0339 0.0177 -0.0058 0.0044 -0.0055 0.0004 -0.0911 20 0.0049 0.0392 -0.0349 0.0073 0.0016 -0.0151 0.0023 0.0226 21 0.0255 -0.0104 0.0076 -0.0039 0.0002 -0.0012 0.0061 -0.0059 22 -0.0004 0.0026 -0.0027 0.0005 -0.0009 0.0013 -0.0002 -0.0031 23 -0.0000 0.0017 0.0005 0.0002 -0.0008 -0.0000 -0.0001 0.0007 24 0.0021 0.0002 -0.0004 0.0014 -0.0001 0.0002 -0.0001 -0.0004 25 -0.0616 -0.0105 0.0001 -0.0007 0.0013 0.0025 0.0002 -0.0023 26 0.0110 -0.0204 0.0223 -0.0055 0.0049 -0.0030 0.0008 -0.0074 27 -0.0082 0.0004 -0.0038 -0.0054 0.0000 0.0006 -0.0019 0.0005 28 -0.0009 -0.0143 -0.0112 0.0014 0.0031 -0.0020 0.0006 -0.4034 29 0.0014 0.0075 0.0226 -0.0034 -0.0020 -0.0049 0.0002 -0.1456 30 0.0038 -0.0058 -0.0023 -0.0079 0.0013 -0.0013 -0.0016 -0.0132 17 18 19 20 21 22 23 24 1 -0.0338 -0.0056 -0.5047 -0.0923 -0.0511 0.0243 0.0253 0.0014 2 -0.0584 0.0017 -0.0201 -0.1205 -0.0009 -0.0162 -0.0488 0.0034 3 0.0013 0.0095 -0.0508 -0.0078 -0.0849 0.0047 0.0076 -0.0006 4 -0.0084 -0.0007 -0.0213 -0.0481 0.0025 -0.2767 0.2031 -0.0528 5 -0.0137 0.0012 -0.0254 0.0001 -0.0022 0.2530 -0.2698 0.0559 6 0.0014 0.0098 -0.0007 -0.0059 0.0013 -0.0573 0.0499 -0.0188 7 0.0017 -0.0117 -0.0772 0.0125 -0.0130 -0.0031 -0.0043 -0.0003 8 0.0108 -0.0084 0.0541 -0.0123 0.0109 -0.0026 -0.0031 0.0001 9 -0.0003 0.0058 -0.0183 0.0049 0.0255 -0.0004 -0.0000 0.0021 10 0.0643 -0.0298 -0.0339 0.0392 -0.0104 0.0026 0.0017 0.0002 11 -0.1749 0.0158 0.0177 -0.0349 0.0076 -0.0027 0.0005 -0.0004 12 0.0221 -0.0613 -0.0058 0.0073 -0.0039 0.0005 0.0002 0.0014 13 0.0556 -0.0090 0.0044 0.0016 0.0002 -0.0009 -0.0008 -0.0001 14 -0.0252 0.0152 -0.0055 -0.0151 -0.0012 0.0013 -0.0000 0.0002 15 0.0117 0.0131 0.0004 0.0023 0.0061 -0.0002 -0.0001 -0.0001 16 0.1414 0.0746 -0.0911 0.0226 -0.0059 -0.0031 0.0007 -0.0004 17 0.6628 -0.0522 -0.0669 -0.2616 0.0126 -0.0033 0.0038 -0.0012 18 -0.0522 0.0540 0.0012 0.0245 -0.0367 -0.0000 -0.0004 -0.0012 19 -0.0669 0.0012 0.7112 0.0682 0.0729 -0.0027 0.0042 -0.0010 20 -0.2616 0.0245 0.0682 0.4560 -0.0250 0.0017 0.0029 0.0000 21 0.0126 -0.0367 0.0729 -0.0250 0.0967 -0.0004 0.0002 -0.0006 22 -0.0033 -0.0000 -0.0027 0.0017 -0.0004 0.2606 -0.2311 0.0533 23 0.0038 -0.0004 0.0042 0.0029 0.0002 -0.2311 0.3144 -0.0577 24 -0.0012 -0.0012 -0.0010 0.0000 -0.0006 0.0533 -0.0577 0.0184 25 0.0019 -0.0006 0.0030 -0.0022 -0.0002 -0.0003 0.0002 -0.0000 26 -0.0058 -0.0001 0.0054 -0.0068 0.0019 -0.0001 -0.0002 -0.0000 27 0.0011 0.0018 -0.0003 0.0008 0.0060 0.0001 -0.0001 -0.0003 28 -0.1550 -0.0174 0.0105 -0.0000 0.0018 0.0003 -0.0003 0.0001 29 -0.1379 0.0041 -0.0303 -0.0098 -0.0024 -0.0001 0.0004 -0.0000 30 0.0050 0.0052 0.0044 -0.0024 -0.0098 0.0001 0.0000 -0.0003 25 26 27 28 29 30 1 -0.0101 0.0275 -0.0037 -0.0047 0.0012 -0.0014 2 0.0014 0.0111 -0.0009 0.0009 -0.0100 0.0000 3 -0.0002 0.0017 -0.0096 -0.0006 0.0012 -0.0004 4 0.0014 -0.0022 0.0006 0.0029 -0.0019 0.0006 5 -0.0002 0.0010 -0.0002 0.0035 0.0003 0.0013 6 0.0003 -0.0005 -0.0009 -0.0002 -0.0002 0.0024 7 -0.4536 0.0293 -0.0612 -0.0037 0.0060 -0.0019 8 0.0322 -0.0752 0.0115 0.0003 -0.0004 0.0005 9 -0.0616 0.0110 -0.0082 -0.0009 0.0014 0.0038 10 -0.0105 -0.0204 0.0004 -0.0143 0.0075 -0.0058 11 0.0001 0.0223 -0.0038 -0.0112 0.0226 -0.0023 12 -0.0007 -0.0055 -0.0054 0.0014 -0.0034 -0.0079 13 0.0013 0.0049 0.0000 0.0031 -0.0020 0.0013 14 0.0025 -0.0030 0.0006 -0.0020 -0.0049 -0.0013 15 0.0002 0.0008 -0.0019 0.0006 0.0002 -0.0016 16 -0.0023 -0.0074 0.0005 -0.4034 -0.1456 -0.0132 17 0.0019 -0.0058 0.0011 -0.1550 -0.1379 0.0050 18 -0.0006 -0.0001 0.0018 -0.0174 0.0041 0.0052 19 0.0030 0.0054 -0.0003 0.0105 -0.0303 0.0044 20 -0.0022 -0.0068 0.0008 -0.0000 -0.0098 -0.0024 21 -0.0002 0.0019 0.0060 0.0018 -0.0024 -0.0098 22 -0.0003 -0.0001 0.0001 0.0003 -0.0001 0.0001 23 0.0002 -0.0002 -0.0001 -0.0003 0.0004 0.0000 24 -0.0000 -0.0000 -0.0003 0.0001 -0.0000 -0.0003 25 0.4704 -0.0361 0.0632 0.0005 0.0005 0.0000 26 -0.0361 0.0552 -0.0091 -0.0009 0.0013 -0.0002 27 0.0632 -0.0091 0.0172 -0.0000 0.0001 0.0013 28 0.0005 -0.0009 -0.0000 0.4089 0.1649 0.0157 29 0.0005 0.0013 0.0001 0.1649 0.1384 -0.0009 30 0.0000 -0.0002 0.0013 0.0157 -0.0009 0.0072 finite difference derivative dipole; delta = 1.00000000000000002E-002 X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = 1.1279 [ 5.4173] d_dipole_x/ = 0.1344 [ 0.6454] d_dipole_x/ = 0.0304 [ 0.1461] d_dipole_x/ = -0.4179 [ -2.0075] d_dipole_x/ = -0.4125 [ -1.9812] d_dipole_x/ = 0.0606 [ 0.2909] d_dipole_x/ = -0.5519 [ -2.6510] d_dipole_x/ = 0.0443 [ 0.2130] d_dipole_x/ = -0.0069 [ -0.0333] d_dipole_x/ = 0.9101 [ 4.3713] d_dipole_x/ = -0.2641 [ -1.2687] d_dipole_x/ = 0.0839 [ 0.4032] d_dipole_x/ = -0.4994 [ -2.3986] d_dipole_x/ = 0.2630 [ 1.2634] d_dipole_x/ = -0.0186 [ -0.0895] d_dipole_x/ = -0.5763 [ -2.7679] d_dipole_x/ = -0.0889 [ -0.4268] d_dipole_x/ = -0.0768 [ -0.3689] d_dipole_x/ = -0.7340 [ -3.5256] d_dipole_x/ = 0.2310 [ 1.1094] d_dipole_x/ = -0.0291 [ -0.1396] d_dipole_x/ = 0.1824 [ 0.8762] d_dipole_x/ = 0.0468 [ 0.2247] d_dipole_x/ = -0.0322 [ -0.1547] d_dipole_x/ = 0.3645 [ 1.7508] d_dipole_x/ = -0.0086 [ -0.0411] d_dipole_x/ = 0.0109 [ 0.0525] d_dipole_x/ = 0.3510 [ 1.6858] d_dipole_x/ = 0.0664 [ 0.3189] d_dipole_x/ = 0.0299 [ 0.1435] Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = 0.2879 [ 1.3827] d_dipole_y/ = 1.6659 [ 8.0015] d_dipole_y/ = -0.0904 [ -0.4341] d_dipole_y/ = -0.3870 [ -1.8589] d_dipole_y/ = -1.2647 [ -6.0746] d_dipole_y/ = 0.0407 [ 0.1957] d_dipole_y/ = -0.2674 [ -1.2843] d_dipole_y/ = -1.0501 [ -5.0440] d_dipole_y/ = 0.0466 [ 0.2238] d_dipole_y/ = -0.2633 [ -1.2647] d_dipole_y/ = 2.4637 [ 11.8334] d_dipole_y/ = -0.2211 [ -1.0622] d_dipole_y/ = 0.2287 [ 1.0986] d_dipole_y/ = -1.8054 [ -8.6717] d_dipole_y/ = 0.1292 [ 0.6208] d_dipole_y/ = 0.5281 [ 2.5367] d_dipole_y/ = -0.4211 [ -2.0227] d_dipole_y/ = 0.0987 [ 0.4742] d_dipole_y/ = -0.1892 [ -0.9087] d_dipole_y/ = -0.2781 [ -1.3356] d_dipole_y/ = -0.0467 [ -0.2242] d_dipole_y/ = 0.0224 [ 0.1074] d_dipole_y/ = 0.4342 [ 2.0853] d_dipole_y/ = -0.0067 [ -0.0321] d_dipole_y/ = 0.0048 [ 0.0231] d_dipole_y/ = 0.1696 [ 0.8148] d_dipole_y/ = 0.0163 [ 0.0781] d_dipole_y/ = 0.0200 [ 0.0962] d_dipole_y/ = 0.1423 [ 0.6834] d_dipole_y/ = 0.0155 [ 0.0742] Z vector of derivative dipole (au) [debye/angstrom] d_dipole_z/ = 0.0738 [ 0.3545] d_dipole_z/ = -0.1114 [ -0.5351] d_dipole_z/ = 0.2949 [ 1.4164] d_dipole_z/ = 0.0306 [ 0.1469] d_dipole_z/ = 0.0317 [ 0.1522] d_dipole_z/ = -0.3617 [ -1.7371] d_dipole_z/ = -0.0018 [ -0.0085] d_dipole_z/ = 0.0773 [ 0.3712] d_dipole_z/ = -0.3002 [ -1.4420] d_dipole_z/ = 0.1040 [ 0.4994] d_dipole_z/ = -0.2518 [ -1.2093] d_dipole_z/ = 0.3691 [ 1.7727] d_dipole_z/ = -0.0320 [ -0.1539] d_dipole_z/ = 0.1752 [ 0.8416] d_dipole_z/ = -0.4386 [ -2.1068] d_dipole_z/ = -0.0991 [ -0.4761] d_dipole_z/ = -0.0039 [ -0.0186] d_dipole_z/ = -0.3240 [ -1.5564] d_dipole_z/ = -0.0369 [ -0.1774] d_dipole_z/ = 0.0383 [ 0.1840] d_dipole_z/ = -0.2455 [ -1.1791] d_dipole_z/ = -0.0233 [ -0.1121] d_dipole_z/ = -0.0018 [ -0.0087] d_dipole_z/ = 0.3443 [ 1.6537] d_dipole_z/ = 0.0028 [ 0.0136] d_dipole_z/ = 0.0147 [ 0.0704] d_dipole_z/ = 0.3351 [ 1.6096] d_dipole_z/ = 0.0044 [ 0.0211] d_dipole_z/ = 0.0272 [ 0.1305] d_dipole_z/ = 0.3296 [ 1.5832] triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-m06-2x-169853.hess derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-m06-2x-169853.fd_ddipole Deleting state for dft with suffix hess /home/bylaska/Projects/Work/RUNARROWS/dft-m06-2x-169853.movecs Vibrational analysis via the FX method See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross Vib: Default input used Nuclear Hessian passed symmetry test ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- C 1 -5.6191940D-01 -1.8395129D+00 1.6299096D-01 1.2000000D+01 O 2 -1.7545877D+00 -4.0566667D+00 2.1901867D-01 1.5994910D+01 N 3 -1.9014167D+00 3.2748569D-01 -2.0073097D-01 1.4003070D+01 C 4 -1.8942789D-01 2.3524899D+00 -1.8547603D-01 1.2000000D+01 O 5 -6.3192227D-01 4.5708176D+00 -4.6880589D-01 1.5994910D+01 N 6 2.0473137D+00 1.1336834D+00 2.3429950D-01 1.4003070D+01 N 7 1.8193910D+00 -1.4708886D+00 4.2678582D-01 1.4003070D+01 H 8 -5.0919240D-01 -5.3566375D+00 4.9604801D-01 1.0078250D+00 H 9 -3.7746153D+00 4.9404409D-01 -4.5834054D-01 1.0078250D+00 H 10 3.7537449D+00 1.9559280D+00 2.7999337D-01 1.0078250D+00 -------------------------------------------------------------------------- ---------------------------------------------------- MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) ---------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 7.36273D+01 2 9.08122D+00 7.31963D+01 3 6.93480D+00 -4.27785D+00 1.53282D+01 4 -1.36118D+01 -6.02580D+00 -7.44871D-01 2.92288D+01 5 -9.23408D+00 -2.32689D+01 7.05777D-01 -5.11041D+00 4.10085D+01 6 -6.59729D-01 9.08985D-01 -3.27649D+00 3.90072D+00 -4.21110D+00 2.96853D+00 7 -1.63576D+01 7.13137D+00 -2.16044D+00 1.87058D+00 -8.66141D-01 2.81869D-01 6.93516D+01 8 5.80887D+00 -1.97629D+01 2.12612D+00 1.53145D+00 -3.39536D+00 5.12588D-01 -4.92648D+00 4.44862D+01 9 -2.13163D+00 2.26463D+00 -4.76479D+00 1.38031D-01 3.39104D-01 2.16439D-01 8.80163D+00 -4.47259D+00 5.52463D+00 10 7.53081D+00 -2.91240D+00 1.12628D+00 -1.66190D+00 -3.43668D-01 -1.59701D-01 -1.53713D+01 -2.24014D+00 -1.09873D+00 4.86286D+01 11 6.88760D-01 -6.50998D+00 7.70088D-01 1.36639D-01 4.92336D-01 -2.31779D-02 -2.09201D+00 -1.24368D+01 4.44351D-01 -1.16285D+01 12 9.44072D-01 3.81368D-01 6.38776D-01 -2.51223D-01 -1.21543D-01 2.34130D-02 -1.11268D+00 6.23505D-01 -5.01641D+00 5.21926D+00 13 -1.86983D+00 2.07501D-01 -2.69833D-01 3.96984D-01 1.04454D-01 3.70378D-02 2.18607D+00 -2.60407D+00 3.91010D-01 -9.85414D+00 14 3.42331D-01 4.11694D-01 1.37011D-02 -1.06906D-01 -5.11579D-01 3.34364D-02 -1.73324D+00 -4.78052D+00 4.00205D-01 8.20574D+00 15 -3.97874D-01 -8.61000D-02 1.37415D-01 6.14745D-02 7.60931D-02 6.22278D-03 3.01518D-01 2.24077D-01 1.14664D+00 -1.46497D+00 16 -5.71348D+00 -4.02564D+00 -4.75156D-01 -1.89681D-02 -7.94513D-02 -9.37613D-02 -6.11400D+00 -3.30893D+00 -5.51457D-01 -1.98658D+01 17 -2.60487D+00 -4.50757D+00 1.02748D-01 -5.59259D-01 -9.12542D-01 9.63157D-02 1.19996D-01 7.68442D-01 -2.48357D-02 4.96383D+00 18 -4.32204D-01 1.27774D-01 7.30642D-01 -4.72809D-02 7.83301D-02 6.56607D-01 -8.38053D-01 -6.00477D-01 4.11379D-01 -2.29622D+00 19 -3.89332D+01 -1.54916D+00 -3.91752D+00 -1.42199D+00 -1.69773D+00 -4.91166D-02 -5.50977D+00 3.86339D+00 -1.30470D+00 -2.61506D+00 20 -7.11712D+00 -9.29286D+00 -5.98300D-01 -3.21196D+00 8.17872D-03 -3.95057D-01 8.89864D-01 -8.79120D-01 3.51782D-01 3.02721D+00 21 -3.94021D+00 -6.86065D-02 -6.55021D+00 1.67308D-01 -1.48213D-01 8.41984D-02 -9.28335D-01 7.75273D-01 1.81828D+00 -8.04633D-01 22 6.99908D+00 -4.66917D+00 1.34410D+00 -6.89137D+01 6.30147D+01 -1.42768D+01 -8.12279D-01 -6.82388D-01 -1.10152D-01 7.39259D-01 23 7.27494D+00 -1.40374D+01 2.18954D+00 5.05956D+01 -6.71930D+01 1.24300D+01 -1.13872D+00 -8.23220D-01 -4.60412D-03 4.90624D-01 24 4.16713D-01 9.68066D-01 -1.76191D-01 -1.31627D+01 1.39165D+01 -4.68848D+00 -8.94914D-02 3.67621D-02 5.63436D-01 6.04990D-02 25 -2.89620D+00 4.04172D-01 -7.07447D-02 3.50096D-01 -5.65017D-02 8.35867D-02 -1.20741D+02 8.55928D+00 -1.63963D+01 -3.02542D+00 26 7.89679D+00 3.20341D+00 4.90903D-01 -5.42688D-01 2.54870D-01 -1.15347D-01 7.80545D+00 -2.00298D+01 2.91888D+00 -5.86863D+00 27 -1.05206D+00 -2.65253D-01 -2.77160D+00 1.50773D-01 -5.93963D-02 -2.30422D-01 -1.62833D+01 3.05546D+00 -2.17622D+00 1.03238D-01 28 -1.34273D+00 2.61390D-01 -1.78734D-01 7.28788D-01 8.76954D-01 -3.75506D-02 -9.90973D-01 8.09738D-02 -2.51358D-01 -4.12634D+00 29 3.44773D-01 -2.86626D+00 3.49890D-01 -4.74547D-01 6.34199D-02 -4.88370D-02 1.58697D+00 -1.06868D-01 3.73851D-01 2.14874D+00 30 -4.12187D-01 1.03198D-02 -1.14139D-01 1.37955D-01 3.17436D-01 6.04417D-01 -5.17104D-01 1.38411D-01 9.99883D-01 -1.66109D+00 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- 11 8.86037D+01 12 -8.93288D+00 1.85952D+01 13 8.72124D+00 -1.42498D+00 7.09446D+00 14 -4.83838D+01 5.36358D+00 -8.89643D+00 4.96790D+01 15 5.94091D+00 -6.42503D+00 1.52085D+00 -6.06487D+00 3.34471D+00 16 2.45862D+00 -2.22904D+00 -3.12488D-01 3.83023D+00 -6.00748D-01 6.61570D+01 17 -1.34914D+01 1.70123D+00 3.71666D+00 -1.68643D+00 7.83897D-01 1.00963D+01 4.73320D+01 18 1.21671D+00 -4.72544D+00 -5.98129D-01 1.01459D+00 8.77237D-01 5.32651D+00 -3.72472D+00 3.85868D+00 19 1.36597D+00 -4.49260D-01 2.96418D-01 -3.67347D-01 2.48824D-02 -6.50510D+00 -4.77720D+00 8.24801D-02 5.07914D+01 20 -2.69606D+00 5.59904D-01 1.05752D-01 -1.00716D+00 1.51201D-01 1.61416D+00 -1.86823D+01 1.75196D+00 4.87298D+00 3.25664D+01 21 5.82994D-01 -3.00636D-01 1.37274D-02 -7.79662D-02 4.09762D-01 -4.20505D-01 9.02492D-01 -2.62006D+00 5.20596D+00 -1.78818D+00 22 -7.70778D-01 1.36209D-01 -2.23108D-01 3.31044D-01 -5.89424D-02 -8.11994D-01 -8.85755D-01 -1.15657D-02 -7.11698D-01 4.59668D-01 23 1.48202D-01 7.00011D-02 -1.97546D-01 -3.39376D-03 -2.76406D-02 1.84544D-01 1.02362D+00 -1.06600D-01 1.10904D+00 7.71075D-01 24 -1.23588D-01 4.03664D-01 -1.58021D-02 3.93813D-02 -1.46709D-02 -9.46308D-02 -3.19745D-01 -3.31643D-01 -2.74485D-01 5.34541D-03 25 2.69712D-02 -1.93536D-01 3.20222D-01 6.25958D-01 4.30439D-02 -6.14533D-01 5.08990D-01 -1.49787D-01 8.02687D-01 -5.76634D-01 26 6.41888D+00 -1.58288D+00 1.20920D+00 -7.58351D-01 1.91056D-01 -1.97171D+00 -1.53270D+00 -1.96657D-02 1.44843D+00 -1.79703D+00 27 -1.08555D+00 -1.54131D+00 2.89640D-03 1.49941D-01 -4.71216D-01 1.41874D-01 2.98727D-01 4.79828D-01 -9.24233D-02 2.16843D-01 28 -3.23482D+00 3.93673D-01 7.61026D-01 -5.05974D-01 1.41178D-01 -1.07375D+02 -4.12654D+01 -4.63294D+00 2.80441D+00 -6.39074D-03 29 6.48554D+00 -9.70614D-01 -5.06835D-01 -1.20903D+00 4.49381D-02 -3.87650D+01 -3.67098D+01 1.10038D+00 -8.06459D+00 -2.60165D+00 30 -6.49062D-01 -2.26346D+00 3.26436D-01 -3.16597D-01 -4.09907D-01 -3.52472D+00 1.34041D+00 1.39013D+00 1.17891D+00 -6.29484D-01 21 22 23 24 25 26 27 28 29 30 ----- ----- ----- ----- ----- 21 6.90825D+00 22 -1.06145D-01 2.58559D+02 23 5.53445D-02 -2.29281D+02 3.11913D+02 24 -1.65781D-01 5.29202D+01 -5.72722D+01 1.82978D+01 25 -5.91325D-02 -2.64175D-01 2.18108D-01 -1.60049D-02 4.66784D+02 26 4.92785D-01 -5.60970D-02 -1.51404D-01 -2.11630D-02 -3.58221D+01 5.47766D+01 27 1.60216D+00 5.36092D-02 -5.05034D-02 -2.87469D-01 6.27084D+01 -9.01879D+00 1.70324D+01 28 4.77036D-01 2.50952D-01 -3.37441D-01 8.02973D-02 4.92785D-01 -9.17791D-01 -1.66697D-03 4.05676D+02 29 -6.45181D-01 -9.19496D-02 3.85303D-01 -4.84072D-02 4.53292D-01 1.25950D+00 1.15202D-01 1.63582D+02 1.37362D+02 30 -2.59958D+00 6.23600D-02 2.94251D-02 -2.50807D-01 3.39392D-02 -1.54232D-01 1.30233D+00 1.55372D+01 -9.20020D-01 7.15895D+00 ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Frequencies expressed in cm-1) 1 2 3 4 5 6 Frequency -100.10 -72.15 5.21 21.15 57.41 77.77 1 -0.11913 0.00809 -0.01238 -0.00469 -0.00670 -0.00307 2 0.00766 0.04236 0.06355 -0.03941 -0.05098 -0.00199 3 -0.01300 -0.01070 0.09176 0.05773 0.05174 -0.00155 4 -0.14389 0.05280 -0.03606 0.02728 -0.00717 -0.01873 5 0.02148 0.01974 0.07637 -0.05692 -0.04921 0.00766 6 -0.02840 0.01795 0.13162 0.04389 0.12378 0.06032 7 -0.08498 -0.03923 0.00736 -0.03673 -0.00783 -0.00763 8 0.02857 0.01249 0.07074 -0.05536 -0.06079 0.01066 9 -0.00336 -0.01249 0.06115 0.08066 -0.00306 0.08998 10 -0.05202 -0.08156 0.02822 -0.06545 -0.00770 0.00706 11 0.00126 0.05054 0.05391 -0.03105 -0.06002 -0.00080 12 -0.00504 -0.04581 0.02599 0.08935 -0.07117 0.01715 13 -0.02253 -0.13070 0.04832 -0.09886 -0.00767 0.00531 14 0.00657 0.03716 0.05413 -0.03530 -0.06804 0.00772 15 -0.01377 -0.06411 -0.00521 0.10734 -0.13014 0.08625 16 -0.07109 -0.05163 0.01688 -0.04670 -0.00489 0.02597 17 -0.03109 0.09757 0.03777 -0.00249 -0.05041 -0.02438 18 0.00390 -0.05750 0.03582 0.07267 -0.05118 -0.15272 19 -0.11216 0.00355 -0.00853 -0.00898 -0.00472 0.01566 20 -0.02821 0.09329 0.04379 -0.00722 -0.04505 -0.02260 21 -0.01337 -0.03667 0.07869 0.05279 0.02621 -0.13893 22 -0.15775 0.08045 -0.04784 0.04601 -0.00473 -0.01487 23 0.00723 0.04557 0.06717 -0.04087 -0.04166 -0.00285 24 -0.03031 0.01591 0.14072 0.03557 0.14831 -0.00696 25 -0.08043 -0.04416 0.00796 -0.03939 -0.00944 -0.02127 26 0.05864 -0.02888 0.08523 -0.08003 -0.06811 0.02651 27 -0.01643 -0.00410 0.06617 0.08323 0.00425 0.19960 28 -0.05590 -0.06716 0.02422 -0.05797 -0.00462 0.02803 29 -0.06067 0.13109 0.02288 0.02091 -0.04941 -0.02829 30 -0.02575 -0.07922 0.02972 0.07037 -0.07722 -0.16160 7 8 9 10 11 12 Frequency 154.79 267.03 373.70 420.63 436.20 481.52 1 -0.00648 -0.00786 -0.06473 -0.01059 -0.00818 0.00679 2 0.00038 0.00607 0.00196 0.00653 0.00454 -0.00502 3 -0.00793 0.06909 -0.01097 0.06162 0.06711 -0.02582 4 -0.01630 0.01317 0.11274 0.00444 0.01280 -0.00976 5 0.00648 -0.01138 -0.09369 -0.00290 -0.00986 0.00395 6 0.05561 -0.08505 0.02530 0.01256 -0.09623 0.03655 7 0.01245 -0.01420 -0.07548 0.00346 0.00397 0.00570 8 -0.01461 0.00988 0.02061 -0.00400 -0.00163 -0.00652 9 -0.15996 0.11362 -0.01194 -0.05942 -0.02082 -0.02876 10 -0.00288 0.00221 -0.02087 0.00177 0.00318 -0.00417 11 -0.00239 0.00074 0.01967 -0.00099 0.00187 0.00399 12 -0.02422 0.00131 -0.00152 -0.02941 -0.01576 0.04602 13 -0.01999 0.00846 0.12324 -0.00101 -0.00230 0.00792 14 0.01282 -0.00160 0.05085 0.00489 0.00235 -0.00632 15 0.10365 -0.04214 0.00951 0.02595 -0.00144 -0.05873 16 0.00007 0.00939 -0.05541 0.00374 0.00616 -0.01245 17 -0.01113 -0.01330 -0.00765 -0.00208 -0.00215 0.00459 18 -0.09922 -0.12038 -0.00232 -0.02351 -0.03383 0.05287 19 -0.01516 -0.00983 -0.07235 -0.01356 -0.00687 0.01326 20 0.00698 0.00976 0.01662 0.00575 0.00401 -0.00439 21 0.06094 0.08163 -0.01797 0.07161 0.05273 -0.08058 22 -0.02828 0.03255 0.26040 0.10534 -0.06160 0.01654 23 0.01259 -0.02367 0.05240 -0.06530 0.04679 -0.03009 24 0.13782 -0.22989 0.05973 -0.73340 0.50340 -0.24241 25 0.00102 0.01408 -0.07466 -0.04048 -0.08233 -0.07479 26 -0.00593 -0.01101 0.03971 0.02866 0.06141 0.04765 27 -0.07193 -0.10673 -0.00961 0.28217 0.64731 0.58939 28 -0.04231 -0.04067 -0.05660 0.03681 0.02103 -0.05823 29 0.04472 0.05240 -0.00619 -0.04787 -0.02418 0.06824 30 0.40848 0.48044 0.00891 -0.38753 -0.17569 0.55545 13 14 15 16 17 18 Frequency 554.06 671.53 713.24 776.19 799.22 1009.47 1 0.07357 0.00635 -0.02552 0.01416 -0.03514 -0.03447 2 -0.03432 -0.08865 0.01443 -0.01030 -0.01409 0.02138 3 0.01184 0.00068 0.20253 -0.10985 -0.00805 -0.00717 4 -0.05706 -0.06779 -0.00104 -0.00372 -0.05409 -0.00012 5 0.02963 -0.13471 -0.00951 -0.00106 -0.08016 0.02472 6 -0.01150 0.00613 -0.02827 0.01705 0.00124 -0.00192 7 -0.03192 0.07239 0.00678 -0.01210 -0.00126 -0.07673 8 -0.08912 -0.00587 -0.00390 0.00900 0.00370 -0.12283 9 0.00467 0.01003 -0.02534 0.08629 -0.00222 0.00211 10 -0.08845 0.01959 0.01673 0.02745 0.04437 0.05314 11 -0.02211 0.10607 -0.01139 -0.02287 -0.06088 0.04787 12 -0.00793 -0.00213 -0.11977 -0.21700 0.01932 0.00220 13 0.11669 -0.02605 -0.00342 -0.00666 0.02627 -0.00878 14 0.02223 0.12387 0.00471 0.00537 -0.09903 0.03174 15 0.01334 -0.01572 0.03623 0.05729 0.01100 -0.00417 16 -0.07854 0.00452 -0.00604 -0.00701 0.06370 0.11687 17 0.04922 0.02870 0.01203 0.00615 0.10092 0.01569 18 -0.01608 -0.00185 0.05865 0.04359 -0.00698 0.01340 19 0.06722 0.00694 0.01497 -0.00681 -0.03679 -0.05170 20 0.04412 -0.00931 -0.00411 0.00856 0.14613 0.02604 21 0.00909 0.00540 -0.11243 0.04306 -0.01334 -0.00928 22 -0.19715 -0.10570 -0.00702 0.00005 -0.05383 0.03717 23 -0.10087 -0.17416 -0.01156 -0.00527 -0.08087 0.06005 24 -0.01141 -0.00064 -0.01034 -0.01976 0.00273 -0.00112 25 -0.04983 0.07346 0.02215 -0.02457 0.01733 -0.11638 26 -0.27429 -0.01412 -0.01353 0.02050 0.19475 -0.50309 27 0.01492 -0.00108 -0.14349 0.18317 -0.01292 0.02974 28 -0.13563 0.04272 -0.01357 -0.00924 0.05218 0.21107 29 0.17088 -0.04683 0.02293 0.00669 0.13303 -0.17030 30 -0.06668 -0.00355 0.14525 0.11897 -0.01855 0.05301 19 20 21 22 23 24 Frequency 1062.48 1134.35 1242.87 1296.56 1323.50 1415.36 1 0.00984 0.07166 -0.01406 -0.00621 0.01485 -0.02176 2 0.01692 -0.02151 -0.06868 0.05501 0.01985 -0.00816 3 -0.00026 0.01219 0.00431 -0.00566 -0.00028 -0.00216 4 -0.01992 0.02096 0.08361 0.00560 0.03885 0.00817 5 -0.04633 -0.00286 0.06919 -0.03570 -0.01384 0.00997 6 0.00154 0.00265 0.00449 0.00374 0.00605 0.00003 7 -0.14995 -0.06977 -0.02982 -0.04600 0.05929 0.02009 8 0.05644 0.04283 -0.06247 0.05183 0.11394 -0.02467 9 -0.02423 -0.01349 0.00270 -0.01081 -0.00335 0.00522 10 -0.02329 -0.06579 0.07533 0.16279 -0.09222 -0.04464 11 0.00241 -0.00530 0.01275 0.03654 -0.01441 -0.03423 12 -0.00356 -0.00597 0.00769 0.01629 -0.00972 -0.00423 13 -0.00318 -0.00614 -0.00399 -0.02531 0.01468 -0.01279 14 0.00598 0.02095 0.01364 -0.03014 -0.03804 0.06466 15 -0.00107 -0.00349 -0.00163 0.00002 0.00564 -0.00827 16 0.09353 0.03647 -0.01682 -0.07948 0.04498 0.09852 17 0.05784 -0.11234 0.06316 -0.06931 0.04441 -0.11411 18 0.00600 0.01563 -0.00805 -0.00299 0.00045 0.02305 19 0.10479 0.02162 -0.06448 0.04902 -0.08496 -0.03673 20 -0.10541 0.10879 -0.05004 0.04045 -0.04990 0.04170 21 0.02319 -0.00912 -0.00330 0.00233 -0.00562 -0.00687 22 -0.02513 -0.27494 -0.42252 -0.19021 -0.26278 -0.03212 23 -0.05370 -0.27088 -0.39330 -0.21044 -0.28826 -0.02570 24 0.00110 -0.00733 -0.01698 -0.00182 -0.00537 -0.00114 25 -0.15325 -0.06069 0.00774 -0.08754 0.00312 0.02975 26 0.13121 0.16898 0.33127 -0.35375 -0.49606 0.05310 27 -0.02836 -0.02586 -0.03303 0.01859 0.04959 0.00123 28 0.02653 0.17915 -0.02825 -0.20660 0.04707 -0.25030 29 0.21530 -0.41714 0.08846 0.18872 0.04666 0.64651 30 0.00049 0.05949 -0.01231 -0.06424 0.01458 -0.08932 25 26 27 28 29 30 Frequency 1602.15 1742.27 1869.09 3682.42 3702.05 3844.67 1 -0.05417 -0.21370 0.02896 -0.00053 0.00037 0.00007 2 0.21866 -0.07742 0.01954 0.00157 0.00017 0.00240 3 -0.02698 -0.02041 0.00183 -0.00020 0.00006 -0.00021 4 0.00540 0.03636 -0.00551 0.00046 0.00086 -0.03933 5 -0.05486 0.03685 -0.00906 -0.00050 -0.00024 0.04400 6 0.00542 0.00162 0.00009 0.00010 0.00013 -0.00902 7 0.04615 0.03363 -0.00873 0.07104 -0.00365 0.00049 8 -0.09009 0.02314 0.02636 -0.00668 0.00082 -0.00050 9 0.01406 0.00233 -0.00368 0.00977 -0.00055 0.00011 10 -0.04350 -0.02917 0.06311 -0.00101 0.00095 0.00021 11 -0.01307 -0.03559 -0.22394 0.00043 0.00056 -0.00035 12 -0.00411 -0.00022 0.03145 -0.00016 0.00015 0.00007 13 0.00790 0.00240 -0.02715 0.00026 0.00006 -0.00003 14 0.01178 0.01517 0.12305 -0.00066 -0.00092 0.00010 15 -0.00034 -0.00116 -0.01694 0.00010 0.00010 -0.00001 16 -0.00424 0.00850 -0.01975 -0.00463 -0.06527 -0.00127 17 -0.00454 0.00564 0.03721 -0.00226 -0.03020 -0.00116 18 0.00039 0.00027 -0.00575 -0.00020 -0.00230 -0.00002 19 0.03316 0.12507 -0.01567 -0.00119 0.00080 -0.00071 20 -0.02148 0.03104 -0.00446 0.00035 0.00032 0.00013 21 0.00595 0.01388 -0.00238 -0.00016 0.00007 -0.00010 22 -0.19749 -0.07893 0.01161 -0.00652 -0.00913 0.64072 23 -0.22929 -0.07368 0.00912 0.00593 0.01063 -0.70946 24 -0.00144 -0.00560 0.00132 -0.00137 -0.00210 0.14641 25 0.07898 0.01653 -0.02498 -0.94479 0.05874 -0.00793 26 0.16879 -0.13673 -0.09879 0.08234 -0.00426 0.00113 27 -0.00220 0.01789 0.00736 -0.12992 0.00790 -0.00100 28 0.03341 0.05392 0.04774 0.05189 0.86599 0.01291 29 -0.08544 -0.09151 -0.10113 0.02551 0.40700 0.00519 30 0.01103 0.01663 0.00746 0.00102 0.02696 0.00035 ---------------------------------------------------------------------------- Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -100.103 || 0.159 -0.016 0.062 2 -72.149 || 0.102 0.049 0.041 3 5.214 || -0.032 0.023 0.104 4 21.154 || 0.087 -0.014 -0.052 5 57.410 || -0.016 0.025 0.181 6 77.771 || -0.022 0.003 0.061 7 154.789 || 0.055 -0.015 0.721 8 267.029 || 0.123 0.014 0.469 9 373.705 || -0.093 0.325 0.046 10 420.630 || -0.120 0.109 1.391 11 436.204 || -0.276 0.162 1.856 12 481.517 || -0.071 0.140 1.586 13 554.062 || -0.558 -0.745 -0.052 14 671.531 || 0.354 -0.151 0.002 15 713.240 || -0.076 -0.015 0.116 16 776.192 || 0.178 -0.094 -0.415 17 799.221 || 0.322 0.383 0.007 18 1009.471 || 0.239 0.817 -0.047 19 1062.480 || -0.456 0.676 -0.099 20 1134.346 || 0.042 -0.952 0.098 21 1242.866 || -0.299 -1.457 0.087 22 1296.559 || 0.363 0.074 0.011 23 1323.497 || -0.629 -0.975 0.030 24 1415.362 || -0.527 -0.125 -0.048 25 1602.152 || -0.569 1.801 -0.226 26 1742.271 || -1.929 -2.346 -0.010 27 1869.088 || 1.136 -3.964 0.544 28 3682.417 || -1.753 0.034 -0.229 29 3702.051 || 1.897 0.292 0.160 30 3844.675 || 0.387 -1.590 0.193 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -100.103 || 0.001275 0.029 1.243 0.156 2 -72.149 || 0.000625 0.014 0.610 0.077 3 5.214 || 0.000540 0.012 0.526 0.066 4 21.154 || 0.000450 0.010 0.439 0.055 5 57.410 || 0.001459 0.034 1.422 0.179 6 77.771 || 0.000184 0.004 0.180 0.023 7 154.789 || 0.022647 0.522 22.077 2.772 8 267.029 || 0.010216 0.236 9.959 1.251 9 373.705 || 0.005033 0.116 4.906 0.616 10 420.630 || 0.085055 1.962 82.916 10.412 11 436.204 || 0.153773 3.548 149.906 18.825 12 481.517 || 0.110099 2.540 107.330 13.478 13 554.062 || 0.037660 0.869 36.713 4.610 14 671.531 || 0.006412 0.148 6.251 0.785 15 713.240 || 0.000844 0.019 0.823 0.103 16 776.192 || 0.009229 0.213 8.997 1.130 17 799.221 || 0.010852 0.250 10.579 1.328 18 1009.471 || 0.031472 0.726 30.681 3.853 19 1062.480 || 0.029212 0.674 28.478 3.576 20 1134.346 || 0.039755 0.917 38.755 4.867 21 1242.866 || 0.096165 2.219 93.747 11.772 22 1296.559 || 0.005954 0.137 5.804 0.729 23 1323.497 || 0.058435 1.348 56.965 7.153 24 1415.362 || 0.012808 0.295 12.486 1.568 25 1602.152 || 0.156881 3.619 152.935 19.205 26 1742.271 || 0.399836 9.225 389.780 48.947 27 1869.088 || 0.749829 17.299 730.971 91.792 28 3682.417 || 0.135486 3.126 132.079 16.586 29 3702.051 || 0.160724 3.708 156.682 19.676 30 3844.675 || 0.117716 2.716 114.756 14.411 ---------------------------------------------------------------------------- Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- Projected Nuclear Hessian trans-rot subspace norm:1.1670D-32 (should be close to zero!) -------------------------------------------------------- MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) -------------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 7.39753D+01 2 9.08750D+00 7.31926D+01 3 6.99094D+00 -4.24462D+00 1.53199D+01 4 -1.34321D+01 -6.07051D+00 -7.81997D-01 2.92865D+01 5 -9.23492D+00 -2.32545D+01 6.89957D-01 -5.12512D+00 4.10018D+01 6 -5.55433D-01 9.48232D-01 -3.28294D+00 3.91448D+00 -4.22587D+00 2.97078D+00 7 -1.61834D+01 7.12246D+00 -2.18490D+00 1.91103D+00 -9.17585D-01 2.89411D-01 6.93624D+01 8 5.82276D+00 -1.97696D+01 2.13720D+00 1.50628D+00 -3.40915D+00 5.12853D-01 -4.93924D+00 4.44696D+01 9 -2.07846D+00 2.27319D+00 -4.77972D+00 1.29416D-01 3.12718D-01 2.09913D-01 8.78186D+00 -4.47472D+00 5.50899D+00 10 7.64259D+00 -2.84799D+00 1.14203D+00 -1.73032D+00 -3.46710D-01 -1.60539D-01 -1.53891D+01 -2.16501D+00 -1.08856D+00 4.86642D+01 11 7.71055D-01 -6.49457D+00 7.75994D-01 2.52373D-01 4.83649D-01 7.05883D-02 -2.13054D+00 -1.24883D+01 4.12897D-01 -1.16952D+01 12 9.64227D-01 4.09077D-01 6.27824D-01 -2.88480D-01 -1.26761D-01 1.14012D-02 -1.14872D+00 6.57464D-01 -5.02407D+00 5.26925D+00 13 -1.69698D+00 2.45602D-01 -2.69920D-01 4.24810D-01 4.14569D-02 5.17413D-02 2.20257D+00 -2.58351D+00 3.83134D-01 -9.76909D+00 14 3.28435D-01 3.97293D-01 2.44361D-02 -1.56031D-01 -5.09372D-01 3.25609D-02 -1.75829D+00 -4.79186D+00 4.08097D-01 8.24690D+00 15 -3.44381D-01 -1.03949D-01 1.39470D-01 7.43891D-02 4.49717D-02 2.04050D-02 3.14176D-01 2.26138D-01 1.14434D+00 -1.36011D+00 16 -5.60342D+00 -4.01372D+00 -5.05329D-01 -4.40128D-02 -1.18814D-01 -8.40472D-02 -6.15808D+00 -3.30009D+00 -5.71176D-01 -1.99228D+01 17 -2.54996D+00 -4.54192D+00 8.46148D-02 -5.25647D-01 -9.01832D-01 9.67455D-02 1.32263D-01 7.29959D-01 -1.86001D-02 4.96391D+00 18 -3.93304D-01 1.49657D-01 7.45332D-01 -8.11868D-02 6.28413D-02 6.73727D-01 -8.54281D-01 -5.77592D-01 4.24444D-01 -2.20461D+00 19 -3.87634D+01 -1.57408D+00 -3.94905D+00 -1.38272D+00 -1.73290D+00 -2.83885D-02 -5.49833D+00 3.84479D+00 -1.31465D+00 -2.67490D+00 20 -7.11850D+00 -9.30744D+00 -5.97741D-01 -3.24182D+00 3.84632D-02 -3.93489D-01 8.66378D-01 -8.93962D-01 3.52564D-01 3.00410D+00 21 -3.84253D+00 -4.22233D-02 -6.54137D+00 1.75368D-01 -1.73578D-01 9.35043D-02 -9.15803D-01 7.84126D-01 1.85627D+00 -7.17302D-01 22 7.53883D+00 -4.88595D+00 1.22601D+00 -6.88837D+01 6.30301D+01 -1.41759D+01 -7.36147D-01 -7.60661D-01 -1.11464D-01 3.23687D-01 23 7.39467D+00 -1.40450D+01 2.21420D+00 5.05899D+01 -6.71793D+01 1.24776D+01 -1.16562D+00 -8.88065D-01 3.50367D-03 6.27460D-01 24 7.44765D-01 1.10129D+00 -1.84155D-01 -1.32395D+01 1.38158D+01 -4.66937D+00 -1.51895D-01 -4.74221D-04 5.79524D-01 -2.71395D-03 25 -2.36996D+00 4.62909D-01 -1.22030D-01 3.30374D-01 -1.47385D-01 1.52991D-01 -1.20756D+02 8.63374D+00 -1.64248D+01 -3.05948D+00 26 7.94251D+00 3.33273D+00 5.27786D-01 -5.89864D-01 2.04080D-01 -1.10220D-01 7.66820D+00 -2.00138D+01 2.88756D+00 -5.59700D+00 27 -8.60911D-01 -2.54794D-01 -2.87535D+00 1.08012D-01 -1.44556D-01 -2.62298D-01 -1.63478D+01 3.04519D+00 -2.24511D+00 7.81730D-02 28 -8.28427D-01 3.77637D-01 -2.29187D-01 7.03965D-01 7.54799D-01 3.31726D-02 -1.05069D+00 1.77536D-01 -2.82419D-01 -4.15037D+00 29 4.61184D-01 -3.06412D+00 3.27188D-01 -4.56134D-01 1.60989D-01 1.68170D-02 1.62096D+00 -2.66770D-01 4.03365D-01 2.04899D+00 30 -2.12891D-01 1.51251D-01 -2.57633D-02 1.00966D-01 2.88371D-01 6.61913D-01 -5.38255D-01 2.77650D-01 1.06351D+00 -1.19131D+00 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- 11 8.86557D+01 12 -9.04643D+00 1.86026D+01 13 8.55046D+00 -1.44429D+00 7.15692D+00 14 -4.83945D+01 5.41036D+00 -8.88437D+00 4.96668D+01 15 5.76105D+00 -6.42418D+00 1.54647D+00 -6.04608D+00 3.32208D+00 16 2.41480D+00 -2.27629D+00 -3.24133D-01 3.82166D+00 -5.95077D-01 6.60717D+01 17 -1.33845D+01 1.71413D+00 3.70100D+00 -1.71969D+00 7.78320D-01 1.01099D+01 4.73401D+01 18 1.07711D+00 -4.72146D+00 -6.01321D-01 1.04448D+00 8.71279D-01 5.28989D+00 -3.75821D+00 3.84066D+00 19 1.40483D+00 -4.94494D-01 3.08699D-01 -4.04864D-01 3.25175D-02 -6.54852D+00 -4.75110D+00 4.14834D-02 5.08092D+01 20 -2.57761D+00 5.91806D-01 8.51513D-02 -1.02549D+00 1.54851D-01 1.59164D+00 -1.86759D+01 1.77121D+00 4.84386D+00 3.25742D+01 21 5.18300D-01 -2.79193D-01 2.33320D-02 -6.26532D-02 4.52362D-01 -4.23037D-01 8.62103D-01 -2.64462D+00 5.20988D+00 -1.77858D+00 22 -1.23649D-01 1.90329D-02 -1.01491D-01 1.07643D-01 1.35730D-02 -9.93201D-01 -7.83321D-01 -1.03693D-01 -6.92151D-01 2.72188D-01 23 2.63512D-01 1.36649D-01 -2.02738D-01 -5.18764D-02 -6.68220D-02 2.10873D-01 9.89344D-01 -1.18359D-01 1.10108D+00 7.94404D-01 24 2.20161D-01 3.61715D-01 -3.54546D-02 -1.79704D-02 7.60789D-02 -1.63159D-01 -4.54326D-01 -3.14687D-01 -3.18778D-01 -5.09133D-02 25 -8.81679D-02 -2.98263D-01 4.44723D-01 6.13973D-01 1.16372D-01 -8.09047D-01 5.43353D-01 -2.08906D-01 7.37232D-01 -6.50984D-01 26 6.06358D+00 -1.51026D+00 1.12585D+00 -6.74426D-01 1.39518D-01 -2.01046D+00 -1.54638D+00 -2.51764D-03 1.35691D+00 -1.68690D+00 27 -1.06525D+00 -1.59260D+00 5.28272D-02 1.61093D-01 -4.74557D-01 1.40433D-01 3.58397D-01 5.14282D-01 -8.00480D-02 1.55767D-01 28 -3.45801D+00 2.82828D-01 8.65158D-01 -4.78775D-01 2.20280D-01 -1.07569D+02 -4.12078D+01 -4.69240D+00 2.73476D+00 -6.62013D-02 29 7.08221D+00 -9.17015D-01 -5.29427D-01 -1.39277D+00 -7.32239D-03 -3.87512D+01 -3.67089D+01 1.03596D+00 -8.03482D+00 -2.63823D+00 30 -1.33482D+00 -2.21146D+00 2.57080D-01 -1.20825D-01 -4.30570D-01 -3.68563D+00 1.26766D+00 1.32517D+00 1.04127D+00 -4.20402D-01 21 22 23 24 25 26 27 28 29 30 ----- ----- ----- ----- ----- 21 6.84333D+00 22 2.23704D-04 2.57598D+02 23 1.36466D-02 -2.29255D+02 3.11878D+02 24 -2.73927D-01 5.28223D+01 -5.73399D+01 1.82065D+01 25 -1.95226D-02 -7.68327D-01 3.89804D-01 -1.39478D-01 4.66543D+02 26 4.66788D-01 1.82043D-01 -6.68256D-02 -1.30919D-01 -3.57077D+01 5.47275D+01 27 1.80699D+00 -8.61885D-02 5.08127D-02 -2.07504D-01 6.26992D+01 -8.94024D+00 1.69351D+01 28 5.32665D-01 -1.10020D-01 -9.48300D-02 4.17301D-03 2.58985D-01 -8.50307D-01 1.58813D-01 4.05466D+02 29 -6.88765D-01 -4.29284D-01 2.41150D-01 -1.71977D-01 3.84851D-01 1.44357D+00 1.10987D-01 1.63662D+02 1.37019D+02 30 -2.74246D+00 1.89091D-01 1.12178D-01 -2.78998D-01 -1.07233D-01 -1.49397D-01 1.34121D+00 1.52004D+01 -7.39300D-01 7.05468D+00 center of mass -------------- x = -0.19997845 y = 0.11199492 z = 0.02476098 moments of inertia (a.u.) ------------------ 795.330776031877 -71.544164933584 -23.897804533202 -71.544164933584 249.677283343662 65.945268648453 -23.897804533202 65.945268648453 1026.258972837835 Rotational Constants -------------------- A= 0.255600 cm-1 ( 0.367743 K) B= 0.075238 cm-1 ( 0.108249 K) C= 0.058130 cm-1 ( 0.083634 K) Temperature = 298.15K frequency scaling parameter = 1.0000 Zero-Point correction to Energy = 43.654 kcal/mol ( 0.069568 au) Thermal correction to Energy = 47.293 kcal/mol ( 0.075366 au) Thermal correction to Enthalpy = 47.885 kcal/mol ( 0.076310 au) Total Entropy = 76.217 cal/mol-K - Translational = 39.731 cal/mol-K (mol. weight = 101.0225) - Rotational = 26.758 cal/mol-K (symmetry # = 1) - Vibrational = 9.728 cal/mol-K Cv (constant volume heat capacity) = 21.010 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - Vibrational = 15.051 cal/mol-K ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Projected Frequencies expressed in cm-1) 1 2 3 4 5 6 P.Frequency -0.00 -0.00 -0.00 -0.00 0.00 0.00 1 -0.03371 -0.06586 -0.09018 0.00206 -0.00160 0.00016 2 -0.09396 0.02192 0.02671 -0.00365 0.00211 0.00378 3 0.00014 -0.00037 0.00018 0.02174 0.09889 0.06775 4 -0.03761 -0.04012 -0.15430 0.00135 0.00047 -0.00514 5 -0.09185 0.00808 0.06120 -0.00398 0.00105 0.00911 6 0.00041 -0.00022 0.00009 -0.00631 0.10116 0.16548 7 -0.02990 -0.09117 -0.02754 -0.00487 0.00626 -0.01025 8 -0.09163 0.00646 0.06548 0.00704 -0.00685 0.00254 9 -0.00004 0.00075 0.00041 0.11096 0.01656 0.09870 10 -0.02633 -0.11464 0.03103 -0.00258 0.00225 -0.00205 11 -0.09465 0.02631 0.01597 0.00503 -0.00360 -0.00348 12 -0.00031 0.00030 0.00045 0.12122 0.03439 -0.02199 13 -0.02243 -0.14051 0.09516 -0.00748 0.00745 -0.00821 14 -0.09390 0.02123 0.02878 0.01279 -0.00953 -0.00665 15 -0.00053 0.00098 0.00064 0.18964 -0.02020 -0.03719 16 -0.02847 -0.10030 -0.00420 0.00662 -0.00905 0.01467 17 -0.09855 0.05216 -0.04875 -0.00796 0.00795 -0.00458 18 -0.00025 -0.00109 0.00024 0.03445 0.12812 -0.11427 19 -0.03305 -0.07000 -0.07951 0.00891 -0.01067 0.01483 20 -0.09812 0.04947 -0.04217 -0.01274 0.01106 -0.00049 21 0.00003 -0.00150 0.00006 -0.02744 0.16831 -0.05869 22 -0.03989 -0.02491 -0.19188 0.00696 -0.00612 0.00407 23 -0.09401 0.02246 0.02517 -0.01233 0.00827 0.00922 24 0.00051 -0.00112 -0.00008 -0.07073 0.16468 0.12461 25 -0.02961 -0.09323 -0.02273 -0.01107 0.01421 -0.02264 26 -0.08836 -0.01521 0.11967 0.01549 -0.01481 0.00505 27 -0.00000 0.00174 0.00053 0.16148 -0.04638 0.19044 28 -0.02702 -0.10981 0.01959 0.00853 -0.01194 0.01999 29 -0.10155 0.07193 -0.09810 -0.01076 0.01175 -0.01007 30 -0.00039 -0.00179 0.00020 0.01367 0.16770 -0.21433 7 8 9 10 11 12 P.Frequency 150.64 269.34 371.26 418.80 436.70 479.71 1 0.00264 -0.00820 -0.06703 0.00855 -0.00948 0.00784 2 -0.00101 0.00576 0.00260 -0.00686 0.00532 -0.00596 3 -0.00566 0.06931 -0.00853 -0.05912 0.07023 -0.02774 4 -0.00975 0.01107 0.11203 -0.00208 0.01100 -0.00952 5 0.00682 -0.01107 -0.09391 0.00101 -0.00731 0.00335 6 0.06801 -0.08481 0.02267 -0.01739 -0.09686 0.03730 7 0.01864 -0.01485 -0.07568 -0.00490 0.00625 0.00590 8 -0.01492 0.01005 0.02101 0.00463 -0.00171 -0.00694 9 -0.14262 0.11721 -0.01325 0.06248 -0.02701 -0.02715 10 0.00318 0.00081 -0.01946 -0.00306 0.00488 -0.00586 11 -0.00227 0.00258 0.01770 0.00130 -0.00074 0.00728 12 -0.02108 0.00142 -0.00263 0.02845 -0.01615 0.04645 13 -0.01443 0.00718 0.12332 0.00022 -0.00537 0.00967 14 0.01331 -0.00047 0.04923 -0.00405 -0.00072 -0.00344 15 0.11438 -0.04184 0.01065 -0.02186 0.00010 -0.06149 16 0.01085 0.00978 -0.05431 -0.00281 0.00735 -0.01336 17 -0.01293 -0.01345 -0.00950 0.00286 -0.00290 0.00516 18 -0.12068 -0.12347 -0.00458 0.01747 -0.03147 0.05344 19 -0.00331 -0.00965 -0.07412 0.01231 -0.00753 0.01423 20 0.00433 0.00853 0.01551 -0.00564 0.00358 -0.00482 21 0.04320 0.07957 -0.01544 -0.06969 0.05514 -0.08171 22 -0.02370 0.02778 0.26287 -0.10583 -0.05859 0.01127 23 0.01021 -0.02383 0.05590 0.06913 0.04502 -0.03044 24 0.14444 -0.21975 0.06226 0.76760 0.46194 -0.21561 25 0.00593 0.01328 -0.07614 0.03763 -0.08273 -0.07191 26 -0.00663 -0.01235 0.04272 -0.02291 0.06696 0.04009 27 -0.04617 -0.10172 0.00120 -0.26469 0.66435 0.56794 28 -0.03132 -0.03804 -0.05585 -0.03145 0.02242 -0.05942 29 0.04273 0.04860 -0.00667 0.04253 -0.02483 0.06792 30 0.38358 0.47087 0.00289 0.34256 -0.18805 0.57877 13 14 15 16 17 18 P.Frequency 550.00 670.07 714.34 776.58 799.88 1007.53 1 0.07632 0.00715 -0.02603 0.01476 -0.03621 -0.03441 2 -0.03364 -0.08902 0.01486 -0.01047 -0.01384 0.02113 3 0.01222 0.00306 0.20140 -0.11027 -0.00889 -0.00761 4 -0.05206 -0.06559 -0.00210 -0.00240 -0.05609 -0.00085 5 0.02916 -0.13514 -0.00827 -0.00078 -0.07988 0.02605 6 -0.01211 0.00570 -0.02803 0.01727 0.00114 -0.00211 7 -0.03144 0.07120 0.00593 -0.01113 -0.00094 -0.07487 8 -0.08831 -0.00705 -0.00397 0.00948 0.00406 -0.12411 9 0.00592 0.00954 -0.02462 0.08650 -0.00134 0.00263 10 -0.08669 0.01792 0.01620 0.02807 0.04509 0.05216 11 -0.02366 0.10631 -0.01184 -0.02200 -0.06083 0.04776 12 -0.00909 -0.00378 -0.12067 -0.21634 0.01735 0.00150 13 0.11875 -0.02539 -0.00331 -0.00678 0.02606 -0.00861 14 0.02111 0.12448 0.00418 0.00619 -0.09896 0.03225 15 0.01411 -0.01524 0.03625 0.05710 0.01187 -0.00396 16 -0.07751 0.00329 -0.00616 -0.00666 0.06393 0.11384 17 0.04932 0.02961 0.01146 0.00448 0.10088 0.01483 18 -0.01635 -0.00243 0.05884 0.04368 -0.00578 0.01298 19 0.06912 0.00736 0.01471 -0.00602 -0.03752 -0.05314 20 0.04498 -0.00780 -0.00540 0.00604 0.14541 0.02833 21 0.00972 0.00521 -0.11234 0.04396 -0.01341 -0.00936 22 -0.19565 -0.10834 -0.00601 0.00097 -0.05121 0.03850 23 -0.10139 -0.17665 -0.00832 -0.00482 -0.07866 0.06340 24 -0.00233 0.00833 -0.00845 -0.01821 -0.00557 0.00236 25 -0.04999 0.07217 0.02223 -0.02445 0.01708 -0.11404 26 -0.27009 -0.01411 -0.01578 0.02108 0.19197 -0.50675 27 0.01846 -0.00024 -0.14961 0.18750 -0.00891 0.03106 28 -0.13578 0.04430 -0.01434 -0.00990 0.05097 0.21132 29 0.17270 -0.05099 0.02395 0.00656 0.13572 -0.17714 30 -0.07517 -0.01937 0.15173 0.11972 -0.00732 0.04884 19 20 21 22 23 24 P.Frequency 1062.04 1130.40 1240.30 1294.90 1324.17 1413.25 1 0.00907 0.07078 -0.01627 -0.00514 0.01559 -0.02033 2 0.01746 -0.02300 -0.06729 0.05404 0.02043 -0.01039 3 -0.00036 0.01300 0.00445 -0.00502 -0.00019 -0.00178 4 -0.01996 0.02475 0.08381 0.00733 0.03760 0.00901 5 -0.04618 -0.00080 0.06924 -0.03476 -0.01464 0.01135 6 0.00162 0.00267 0.00420 0.00378 0.00580 0.00006 7 -0.15083 -0.07122 -0.02681 -0.04594 0.06081 0.01896 8 0.05424 0.04177 -0.06284 0.05316 0.11342 -0.02532 9 -0.02412 -0.01349 0.00304 -0.01083 -0.00314 0.00511 10 -0.02203 -0.06427 0.07404 0.16288 -0.09540 -0.04420 11 0.00329 -0.00431 0.01350 0.03632 -0.01491 -0.03519 12 -0.00303 -0.00666 0.00743 0.01674 -0.01023 -0.00350 13 -0.00359 -0.00527 -0.00294 -0.02551 0.01525 -0.01341 14 0.00658 0.01854 0.01052 -0.02961 -0.03791 0.06635 15 -0.00143 -0.00287 -0.00117 -0.00005 0.00569 -0.00875 16 0.09595 0.03632 -0.01677 -0.07797 0.04649 0.09904 17 0.05823 -0.10796 0.07092 -0.06862 0.04500 -0.11374 18 0.00591 0.01554 -0.00867 -0.00256 0.00047 0.02303 19 0.10359 0.01903 -0.06758 0.04525 -0.08524 -0.03905 20 -0.10539 0.10669 -0.05518 0.03935 -0.05045 0.04145 21 0.02283 -0.00920 -0.00346 0.00199 -0.00568 -0.00731 22 -0.02347 -0.28709 -0.41173 -0.20302 -0.25074 -0.04162 23 -0.05181 -0.28212 -0.38340 -0.22207 -0.27609 -0.03432 24 0.00076 -0.00486 -0.01916 0.00068 -0.00414 -0.00273 25 -0.15552 -0.06120 0.00992 -0.08767 0.00451 0.02956 26 0.12134 0.18326 0.32344 -0.35524 -0.49745 0.05857 27 -0.02411 -0.02664 -0.03240 0.01730 0.04916 -0.00048 28 0.03015 0.18214 -0.02505 -0.20612 0.05123 -0.24698 29 0.21353 -0.42019 0.08896 0.19125 0.04174 0.64156 30 -0.00340 0.05848 -0.01174 -0.05835 0.01268 -0.08545 25 26 27 28 29 30 P.Frequency 1602.36 1742.94 1869.61 3681.60 3701.66 3843.13 1 -0.05420 -0.21425 0.02790 -0.00086 0.00068 0.00021 2 0.21901 -0.07690 0.02027 0.00150 0.00027 0.00236 3 -0.02686 -0.02065 0.00167 -0.00017 0.00003 -0.00025 4 0.00518 0.03627 -0.00554 0.00090 0.00044 -0.03935 5 -0.05506 0.03672 -0.00890 -0.00095 0.00019 0.04402 6 0.00538 0.00143 -0.00002 0.00017 0.00007 -0.00901 7 0.04604 0.03314 -0.00838 0.07116 -0.00146 0.00122 8 -0.09027 0.02306 0.02607 -0.00674 0.00062 -0.00057 9 0.01406 0.00218 -0.00351 0.00980 -0.00025 0.00021 10 -0.04364 -0.02971 0.06285 -0.00102 0.00091 -0.00001 11 -0.01143 -0.03472 -0.22406 0.00045 0.00059 -0.00011 12 -0.00446 -0.00052 0.03164 -0.00010 0.00011 -0.00000 13 0.00808 0.00226 -0.02669 0.00020 0.00011 0.00001 14 0.01065 0.01457 0.12298 -0.00063 -0.00096 0.00002 15 -0.00022 -0.00108 -0.01656 0.00006 0.00012 0.00003 16 -0.00390 0.00813 -0.01994 -0.00245 -0.06549 -0.00076 17 -0.00550 0.00495 0.03741 -0.00131 -0.03024 -0.00086 18 0.00054 0.00022 -0.00548 -0.00010 -0.00234 -0.00002 19 0.03280 0.12473 -0.01507 -0.00115 0.00071 -0.00074 20 -0.02122 0.03098 -0.00473 0.00039 0.00029 0.00005 21 0.00589 0.01372 -0.00214 -0.00020 0.00008 -0.00006 22 -0.19698 -0.08270 0.00648 -0.01256 -0.00320 0.63999 23 -0.22855 -0.07824 0.00308 0.01349 0.00339 -0.70999 24 -0.00071 -0.00859 -0.00020 -0.00284 -0.00072 0.14646 25 0.07883 0.01704 -0.02429 -0.94599 0.02889 -0.01826 26 0.16892 -0.13865 -0.09360 0.08210 -0.00135 0.00212 27 -0.00207 0.01709 0.00726 -0.13011 0.00410 -0.00259 28 0.03155 0.05252 0.05155 0.02471 0.86722 0.00427 29 -0.08162 -0.08751 -0.10984 0.01276 0.40758 0.00131 30 0.00911 0.01408 0.01412 0.00039 0.02664 0.00014 ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -0.000 || 0.040 0.024 0.000 2 -0.000 || 0.010 0.018 -0.012 3 -0.000 || -0.212 -0.006 -0.003 4 -0.000 || 0.021 -0.026 -0.158 5 0.000 || 0.018 0.005 0.111 6 0.000 || 0.006 -0.026 -0.113 7 150.640 || 0.054 -0.018 0.727 8 269.336 || 0.116 0.024 0.478 9 371.258 || -0.093 0.334 0.064 10 418.805 || -0.138 0.113 1.408 11 436.698 || -0.269 0.149 1.800 12 479.710 || -0.082 0.144 1.632 13 550.005 || -0.560 -0.751 -0.046 14 670.073 || 0.344 -0.163 -0.005 15 714.340 || -0.079 -0.006 0.114 16 776.578 || 0.173 -0.092 -0.405 17 799.877 || 0.326 0.394 0.007 18 1007.526 || 0.248 0.800 -0.047 19 1062.045 || -0.450 0.695 -0.100 20 1130.405 || 0.023 -0.964 0.099 21 1240.299 || -0.308 -1.402 0.077 22 1294.901 || 0.361 0.026 0.028 23 1324.172 || -0.623 -0.938 0.023 24 1413.254 || -0.515 -0.189 -0.038 25 1602.361 || -0.573 1.844 -0.232 26 1742.945 || -1.936 -2.332 -0.021 27 1869.614 || 1.125 -3.974 0.549 28 3681.600 || -1.817 0.042 -0.236 29 3701.661 || 1.846 0.278 0.155 30 3843.126 || 0.348 -1.591 0.188 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -0.000 || 0.000093 0.002 0.091 0.011 2 -0.000 || 0.000025 0.001 0.025 0.003 3 -0.000 || 0.001946 0.045 1.897 0.238 4 -0.000 || 0.001130 0.026 1.101 0.138 5 0.000 || 0.000545 0.013 0.532 0.067 6 0.000 || 0.000589 0.014 0.575 0.072 7 150.640 || 0.023023 0.531 22.444 2.818 8 269.336 || 0.010517 0.243 10.253 1.287 9 371.258 || 0.005401 0.125 5.266 0.661 10 418.805 || 0.087359 2.015 85.162 10.694 11 436.698 || 0.144543 3.335 140.907 17.695 12 479.710 || 0.116590 2.690 113.658 14.273 13 550.005 || 0.038155 0.880 37.196 4.671 14 670.073 || 0.006289 0.145 6.131 0.770 15 714.340 || 0.000829 0.019 0.808 0.101 16 776.578 || 0.008791 0.203 8.570 1.076 17 799.877 || 0.011360 0.262 11.074 1.391 18 1007.526 || 0.030516 0.704 29.749 3.736 19 1062.045 || 0.030135 0.695 29.377 3.689 20 1130.405 || 0.040723 0.940 39.699 4.985 21 1240.299 || 0.089554 2.066 87.301 10.963 22 1294.901 || 0.005700 0.132 5.557 0.698 23 1324.172 || 0.054946 1.268 53.564 6.726 24 1413.254 || 0.013090 0.302 12.761 1.602 25 1602.361 || 0.163881 3.781 159.759 20.062 26 1742.945 || 0.398255 9.188 388.239 48.753 27 1869.614 || 0.752585 17.363 733.658 92.130 28 3681.600 || 0.145543 3.358 141.883 17.817 29 3701.661 || 0.152082 3.509 148.257 18.618 30 3843.126 || 0.116429 2.686 113.501 14.253 ---------------------------------------------------------------------------- vib:animation F Task times cpu: 2690.3s wall: 2697.5s NWChem Input Module ------------------- unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 2.096 2 8.000 1.576 3 7.000 2.126 4 6.000 2.096 5 8.000 1.576 6 7.000 2.126 7 7.000 2.126 8 1.000 1.172 9 1.000 1.172 10 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -0.56191940 -1.83951285 0.16299096 2.096 2 -1.75458768 -4.05666673 0.21901867 1.576 3 -1.90141666 0.32748569 -0.20073097 2.126 4 -0.18942789 2.35248988 -0.18547603 2.096 5 -0.63192227 4.57081756 -0.46880589 1.576 6 2.04731370 1.13368339 0.23429950 2.126 7 1.81939101 -1.47088864 0.42678582 2.126 8 -0.50919240 -5.35663755 0.49604801 1.172 9 -3.77461529 0.49404409 -0.45834054 1.172 10 3.75374495 1.95592804 0.27999337 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 34, 0 ) 0 2 ( 54, 0 ) 0 3 ( 58, 0 ) 0 4 ( 40, 0 ) 0 5 ( 64, 0 ) 0 6 ( 56, 0 ) 0 7 ( 60, 0 ) 0 8 ( 55, 0 ) 0 9 ( 21, 0 ) 0 10 ( 21, 0 ) 0 number of -cosmo- surface points = 463 molecular surface = 123.893 angstrom**2 molecular volume = 80.351 angstrom**3 G(cav/disp) = 1.479 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 10 No. of electrons : 52 Alpha electrons : 26 Beta electrons : 26 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: 233 number of shells: 95 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- M06-2X Method XC Functional Hartree-Fock (Exact) Exchange 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 14.0 434 O 0.60 49 16.0 434 N 0.65 49 13.0 434 H 0.35 45 15.0 434 Grid pruning is: on Number of quadrature shells: 478 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1 Time after variat. SCF: 5299.6 Time prior to 1st pass: 5299.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62251622 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -392.7091561119 -6.96D+02 1.29D-07 2.02D-10 5306.5 d= 0,ls=0.0,diis 2 -392.7091561122 -2.89D-10 1.05D-07 4.07D-10 5313.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62249734 Stack Space remaining (MW): 62.26 62257740 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -392.7321059962 -2.29D-02 1.45D-03 1.06D-02 5321.5 d= 0,ls=0.0,diis 2 -392.7351755187 -3.07D-03 2.19D-04 5.80D-03 5329.6 d= 0,ls=0.0,diis 3 -392.7356257029 -4.50D-04 1.71D-04 1.57D-03 5337.8 d= 0,ls=0.0,diis 4 -392.7358038492 -1.78D-04 4.04D-05 6.58D-05 5346.1 d= 0,ls=0.0,diis 5 -392.7358135684 -9.72D-06 1.24D-05 1.69D-05 5354.4 d= 0,ls=0.0,diis 6 -392.7358157589 -2.19D-06 4.84D-06 1.71D-06 5362.6 d= 0,ls=0.0,diis 7 -392.7358159874 -2.28D-07 2.37D-06 2.90D-07 5370.8 Total DFT energy = -392.735815987361 One electron energy = -1134.875520041336 Coulomb energy = 489.060086060346 Exchange-Corr. energy = -49.829928938218 Nuclear repulsion energy = 302.793971904668 COSMO energy = 0.115575027179 Numeric. integr. density = 51.999986397042 Total iterative time = 71.2s COSMO solvation results ----------------------- gas phase energy = -392.709156112204 sol phase energy = -392.735815987361 (electrostatic) solvation energy = 0.026659875158 ( 16.73 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.969156D+01 MO Center= -9.3D-01, -2.1D+00, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553999 2 O s 31 0.464397 2 O s 39 0.025289 2 O s Vector 2 Occ=2.000000D+00 E=-1.962038D+01 MO Center= -3.3D-01, 2.4D+00, -2.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.553992 5 O s 118 0.464459 5 O s 126 0.029992 5 O s Vector 3 Occ=2.000000D+00 E=-1.482586D+01 MO Center= 1.1D+00, 6.0D-01, 1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.560333 6 N s 147 0.458890 6 N s 155 0.039835 6 N s Vector 4 Occ=2.000000D+00 E=-1.481728D+01 MO Center= -1.0D+00, 1.7D-01, -1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.560315 3 N s 60 0.458892 3 N s 68 0.038292 3 N s Vector 5 Occ=2.000000D+00 E=-1.479126D+01 MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.560345 7 N s 176 0.458861 7 N s 184 0.041098 7 N s 188 -0.029095 7 N s Vector 6 Occ=2.000000D+00 E=-1.070110D+01 MO Center= -1.0D-01, 1.2D+00, -9.8D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.566505 4 C s 89 0.453283 4 C s 97 0.068687 4 C s 93 0.026759 4 C s Vector 7 Occ=2.000000D+00 E=-1.069244D+01 MO Center= -3.0D-01, -9.7D-01, 8.6D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566488 1 C s 2 0.453210 1 C s 10 0.070083 1 C s 6 0.028071 1 C s Vector 8 Occ=2.000000D+00 E=-1.253568D+00 MO Center= -3.5D-01, -9.5D-01, 7.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.354075 2 O s 39 0.217228 2 O s 6 0.214439 1 C s 64 0.176302 3 N s 151 0.162125 6 N s 180 0.160241 7 N s 93 0.126889 4 C s 31 -0.120972 2 O s 122 0.102725 5 O s 10 0.097297 1 C s Vector 9 Occ=2.000000D+00 E=-1.212710D+00 MO Center= -2.9D-01, 2.1D-01, -2.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.309425 2 O s 122 -0.281379 5 O s 39 0.224831 2 O s 126 -0.217676 5 O s 93 -0.205504 4 C s 151 -0.174638 6 N s 64 -0.111911 3 N s 31 -0.106130 2 O s 118 0.099851 5 O s 89 0.089652 4 C s Vector 10 Occ=2.000000D+00 E=-1.158726D+00 MO Center= 2.6D-02, 7.8D-01, -4.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.351309 5 O s 126 0.237597 5 O s 180 -0.210953 7 N s 151 -0.205175 6 N s 35 0.177239 2 O s 118 -0.121082 5 O s 95 0.111954 4 C py 64 -0.106197 3 N s 39 0.104947 2 O s 91 0.093248 4 C py Vector 11 Occ=2.000000D+00 E=-1.045509D+00 MO Center= -3.3D-01, 1.2D-01, -1.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.421350 3 N s 151 -0.232861 6 N s 68 0.184220 3 N s 180 -0.174580 7 N s 60 -0.144798 3 N s 155 -0.124919 6 N s 184 -0.099477 7 N s 59 -0.093253 3 N s 147 0.082166 6 N s 7 -0.074262 1 C px Vector 12 Occ=2.000000D+00 E=-9.408379D-01 MO Center= 5.3D-01, 2.3D-03, 9.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 -0.300729 7 N s 151 0.298136 6 N s 6 -0.213495 1 C s 93 0.145511 4 C s 155 0.142648 6 N s 122 -0.133367 5 O s 184 -0.125008 7 N s 35 0.116136 2 O s 176 0.101626 7 N s 147 -0.100643 6 N s Vector 13 Occ=2.000000D+00 E=-7.705435D-01 MO Center= -1.1D-01, -1.4D-01, 3.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.242635 4 C s 152 -0.157334 6 N px 66 0.150002 3 N py 37 -0.147891 2 O py 7 0.126214 1 C px 225 -0.122055 10 H s 151 -0.118582 6 N s 155 -0.117393 6 N s 65 0.112419 3 N px 148 -0.108480 6 N px Vector 14 Occ=2.000000D+00 E=-7.511096D-01 MO Center= -3.2D-01, -2.6D-01, 1.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.260179 1 C s 180 -0.167498 7 N s 37 0.154671 2 O py 65 0.135344 3 N px 64 -0.134654 3 N s 94 0.126174 4 C px 215 -0.125247 9 H s 153 0.120286 6 N py 93 0.115312 4 C s 66 -0.112736 3 N py Vector 15 Occ=2.000000D+00 E=-6.610925D-01 MO Center= -2.4D-01, -3.1D-01, 3.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.187990 1 C py 182 0.150258 7 N py 153 -0.146982 6 N py 93 -0.145257 4 C s 126 0.141607 5 O s 66 -0.140875 3 N py 65 0.131762 3 N px 122 0.124851 5 O s 4 0.122067 1 C py 37 -0.122601 2 O py Vector 16 Occ=2.000000D+00 E=-6.290429D-01 MO Center= -2.1D-01, -6.8D-01, 6.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.231696 2 O py 41 0.157760 2 O py 33 0.155826 2 O py 153 -0.152876 6 N py 66 0.137586 3 N py 8 -0.128784 1 C py 205 -0.126052 8 H s 93 0.121440 4 C s 94 -0.121240 4 C px 204 -0.106842 8 H s Vector 17 Occ=2.000000D+00 E=-5.968061D-01 MO Center= -4.1D-02, 1.5D-01, 8.7D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.151485 1 C pz 96 0.148845 4 C pz 152 -0.143867 6 N px 65 -0.138779 3 N px 67 0.130602 3 N pz 154 0.118784 6 N pz 183 0.114791 7 N pz 71 0.110560 3 N pz 38 0.105184 2 O pz 225 -0.100859 10 H s Vector 18 Occ=2.000000D+00 E=-5.934054D-01 MO Center= 2.8D-02, 3.6D-01, 8.2D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.193957 6 N px 65 0.172947 3 N px 94 -0.165830 4 C px 225 0.139152 10 H s 215 -0.133569 9 H s 148 0.130412 6 N px 61 0.115396 3 N px 156 0.113221 6 N px 67 0.112457 3 N pz 90 -0.110295 4 C px Vector 19 Occ=2.000000D+00 E=-5.533294D-01 MO Center= -4.2D-01, 1.8D+00, -2.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 0.298389 5 O py 126 0.275207 5 O s 122 0.217006 5 O s 95 -0.212003 4 C py 120 0.211960 5 O py 128 0.209164 5 O py 91 -0.139945 4 C py 93 -0.130775 4 C s 36 0.108599 2 O px 8 -0.100857 1 C py Vector 20 Occ=2.000000D+00 E=-5.125848D-01 MO Center= -4.3D-01, -2.9D-01, 5.0D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.279071 2 O pz 42 0.247760 2 O pz 34 0.186500 2 O pz 125 -0.185849 5 O pz 96 -0.180979 4 C pz 129 -0.163623 5 O pz 9 0.146846 1 C pz 121 -0.124894 5 O pz 92 -0.114682 4 C pz 154 -0.105407 6 N pz Vector 21 Occ=2.000000D+00 E=-5.080118D-01 MO Center= -5.9D-01, -1.5D+00, 9.3D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.336105 2 O px 40 0.266516 2 O px 39 -0.245762 2 O s 32 0.229588 2 O px 35 -0.154933 2 O s 205 0.129577 8 H s 7 -0.126648 1 C px 153 -0.121440 6 N py 182 0.106061 7 N py 181 0.098382 7 N px Vector 22 Occ=2.000000D+00 E=-4.367819D-01 MO Center= 1.6D-01, 2.6D-01, 2.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.225852 5 O pz 129 0.201093 5 O pz 183 -0.201313 7 N pz 38 0.199990 2 O pz 154 -0.197676 6 N pz 42 0.184092 2 O pz 158 -0.166128 6 N pz 187 -0.165199 7 N pz 121 0.151976 5 O pz 34 0.133884 2 O pz Vector 23 Occ=2.000000D+00 E=-4.313041D-01 MO Center= 6.7D-01, -3.5D-02, 1.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.243837 7 N s 181 0.242588 7 N px 185 0.211400 7 N px 184 0.189979 7 N s 123 0.183705 5 O px 177 0.170746 7 N px 127 0.165974 5 O px 182 -0.155896 7 N py 186 -0.139614 7 N py 151 -0.136050 6 N s Vector 24 Occ=2.000000D+00 E=-3.926033D-01 MO Center= -5.4D-01, 4.8D-02, -3.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.335007 3 N pz 71 0.305187 3 N pz 63 0.214844 3 N pz 154 -0.172754 6 N pz 38 -0.168608 2 O pz 42 -0.159240 2 O pz 158 -0.158413 6 N pz 125 -0.115631 5 O pz 34 -0.112859 2 O pz 150 -0.110723 6 N pz Vector 25 Occ=2.000000D+00 E=-3.744195D-01 MO Center= 1.6D-02, 1.3D+00, -9.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.337679 5 O px 127 0.323025 5 O px 119 0.229926 5 O px 184 -0.178180 7 N s 66 0.134139 3 N py 182 0.127986 7 N py 112 0.124448 4 C dxy 181 -0.119072 7 N px 153 -0.102827 6 N py 186 0.103217 7 N py Vector 26 Occ=2.000000D+00 E=-2.962391D-01 MO Center= 3.3D-01, 1.6D-01, 6.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 158 0.239010 6 N pz 183 -0.237609 7 N pz 187 -0.234972 7 N pz 154 0.231586 6 N pz 125 -0.197699 5 O pz 129 -0.194951 5 O pz 9 -0.166509 1 C pz 179 -0.156547 7 N pz 13 -0.151595 1 C pz 150 0.150915 6 N pz Vector 27 Occ=0.000000D+00 E=-7.671356D-04 MO Center= -2.4D-01, -4.9D-01, 2.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.924585 1 C s 188 -2.774821 7 N s 101 -2.105657 4 C s 16 1.667487 1 C py 72 -1.620106 3 N s 103 1.209776 4 C py 207 1.164562 8 H s 217 0.985076 9 H s 227 0.945977 10 H s 159 0.929392 6 N s Vector 28 Occ=0.000000D+00 E= 1.586713D-02 MO Center= 1.0D+00, -4.3D-01, 1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.837476 10 H s 207 -1.498435 8 H s 188 -1.347181 7 N s 160 -1.304810 6 N px 130 -0.896590 5 O s 161 -0.790062 6 N py 103 0.765806 4 C py 73 -0.729678 3 N px 159 0.679397 6 N s 16 -0.646726 1 C py Vector 29 Occ=0.000000D+00 E= 2.206002D-02 MO Center= -1.0D+00, -2.1D-01, -8.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 2.226247 9 H s 101 2.204841 4 C s 188 2.081350 7 N s 73 1.884668 3 N px 14 -1.824689 1 C s 160 1.558263 6 N px 159 -1.535953 6 N s 227 -1.456141 10 H s 16 -1.323446 1 C py 207 -1.292785 8 H s Vector 30 Occ=0.000000D+00 E= 4.096701D-02 MO Center= -2.1D-01, 1.6D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.309763 4 C pz 17 1.287429 1 C pz 75 -0.789304 3 N pz 160 0.370851 6 N px 16 0.355563 1 C py 14 0.345164 1 C s 162 -0.327450 6 N pz 191 -0.316601 7 N pz 97 0.276688 4 C s 133 -0.251709 5 O pz Vector 31 Occ=0.000000D+00 E= 4.946081D-02 MO Center= -1.6D-01, 1.6D+00, -1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.971899 1 C s 103 3.983126 4 C py 16 3.773174 1 C py 159 2.860001 6 N s 130 -2.660118 5 O s 188 -1.952210 7 N s 101 -1.865177 4 C s 207 1.762049 8 H s 217 -1.543952 9 H s 97 1.437668 4 C s Vector 32 Occ=0.000000D+00 E= 5.555868D-02 MO Center= 2.7D-02, -1.5D-01, -8.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 8.333450 4 C s 72 -4.013647 3 N s 159 -3.963600 6 N s 14 3.388601 1 C s 103 -3.192483 4 C py 10 2.146889 1 C s 97 1.928548 4 C s 207 -1.747329 8 H s 73 -1.712666 3 N px 217 -1.518599 9 H s Vector 33 Occ=0.000000D+00 E= 6.279946D-02 MO Center= -4.4D-01, -3.8D-01, 1.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 5.179739 7 N s 15 -4.532543 1 C px 159 -4.183780 6 N s 101 4.033579 4 C s 102 3.068365 4 C px 72 -2.137342 3 N s 74 1.796250 3 N py 43 -1.385639 2 O s 217 -1.254230 9 H s 189 -1.046191 7 N px Vector 34 Occ=0.000000D+00 E= 6.792425D-02 MO Center= 2.3D-01, 1.6D-01, 5.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 -0.534354 4 C pz 13 0.497990 1 C pz 101 -0.443601 4 C s 17 -0.421221 1 C pz 104 0.391605 4 C pz 191 -0.351416 7 N pz 162 0.317398 6 N pz 187 -0.310449 7 N pz 158 0.273165 6 N pz 72 0.259854 3 N s Vector 35 Occ=0.000000D+00 E= 8.125989D-02 MO Center= -3.6D-01, -2.2D-01, 2.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.855928 1 C pz 104 -1.002409 4 C pz 191 -0.872810 7 N pz 75 -0.533325 3 N pz 13 0.503659 1 C pz 46 -0.442571 2 O pz 100 0.442149 4 C pz 162 0.412872 6 N pz 160 -0.315501 6 N px 71 -0.278614 3 N pz Vector 36 Occ=0.000000D+00 E= 8.565186D-02 MO Center= -3.7D-01, 5.7D-01, -3.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 2.158428 4 C pz 17 -1.565652 1 C pz 162 -0.768810 6 N pz 133 -0.641853 5 O pz 191 0.596461 7 N pz 100 0.422846 4 C pz 101 0.379579 4 C s 13 0.355750 1 C pz 75 -0.349241 3 N pz 159 -0.269158 6 N s Vector 37 Occ=0.000000D+00 E= 9.740149D-02 MO Center= -4.0D-02, -3.7D-01, 2.5D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.354020 1 C s 188 -11.280198 7 N s 101 -10.583550 4 C s 159 7.666715 6 N s 103 5.448182 4 C py 72 5.223756 3 N s 161 -3.111619 6 N py 102 2.944492 4 C px 207 -2.898915 8 H s 160 -2.839278 6 N px Vector 38 Occ=0.000000D+00 E= 1.070915D-01 MO Center= -3.2D-01, 6.0D-01, -4.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.232252 6 N s 14 8.107861 1 C s 102 -6.421878 4 C px 101 -6.211882 4 C s 72 -4.969044 3 N s 217 -3.719525 9 H s 15 -3.106272 1 C px 227 2.993859 10 H s 43 -2.272231 2 O s 103 2.053580 4 C py Vector 39 Occ=0.000000D+00 E= 1.315942D-01 MO Center= 7.8D-02, -1.8D+00, 2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 20.242107 4 C s 14 -17.938701 1 C s 16 -13.963419 1 C py 188 9.677535 7 N s 159 -7.320432 6 N s 103 -7.113735 4 C py 207 -4.621910 8 H s 72 4.589346 3 N s 43 -3.418850 2 O s 74 -3.093955 3 N py Vector 40 Occ=0.000000D+00 E= 1.381511D-01 MO Center= 3.0D-01, 1.3D-01, 1.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -1.447341 7 N s 159 1.315980 6 N s 101 -1.075606 4 C s 75 1.041490 3 N pz 162 -1.008413 6 N pz 16 0.980021 1 C py 161 -0.785442 6 N py 14 0.671194 1 C s 160 -0.643628 6 N px 191 -0.611851 7 N pz Vector 41 Occ=0.000000D+00 E= 1.472153D-01 MO Center= 6.8D-01, 3.1D-01, 8.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.668649 7 N s 159 -9.107773 6 N s 161 6.446297 6 N py 14 5.841123 1 C s 101 -5.110357 4 C s 190 5.067612 7 N py 160 3.110540 6 N px 72 2.712884 3 N s 74 2.013274 3 N py 226 -1.559191 10 H s Vector 42 Occ=0.000000D+00 E= 1.520267D-01 MO Center= -2.6D+00, 2.0D-01, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.056048 1 C s 159 7.765671 6 N s 73 -6.986744 3 N px 101 -6.879714 4 C s 16 6.597080 1 C py 217 -4.931417 9 H s 72 -4.019366 3 N s 188 -3.573730 7 N s 160 -3.041052 6 N px 216 -2.960865 9 H s Vector 43 Occ=0.000000D+00 E= 1.568480D-01 MO Center= 2.2D+00, 4.6D-01, 2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.149835 4 C s 160 4.853148 6 N px 227 -3.885606 10 H s 73 2.685356 3 N px 188 -2.474254 7 N s 97 2.371595 4 C s 10 2.336056 1 C s 159 2.171993 6 N s 226 -2.148737 10 H s 43 -2.050302 2 O s Vector 44 Occ=0.000000D+00 E= 1.765193D-01 MO Center= 1.6D-01, -6.0D-01, 1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 11.390410 4 C s 16 -10.209378 1 C py 14 -6.280417 1 C s 159 -5.419243 6 N s 10 4.925270 1 C s 160 -4.409226 6 N px 103 -4.352198 4 C py 207 -3.481445 8 H s 188 3.440203 7 N s 97 -3.175216 4 C s Vector 45 Occ=0.000000D+00 E= 1.886379D-01 MO Center= 1.0D-01, -6.0D-01, 8.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 -4.399034 7 N s 14 4.017847 1 C s 101 -3.503270 4 C s 16 3.378091 1 C py 190 -3.204240 7 N py 159 3.087515 6 N s 97 -2.879226 4 C s 73 2.745090 3 N px 15 -2.014247 1 C px 102 -1.861906 4 C px Vector 46 Occ=0.000000D+00 E= 2.002487D-01 MO Center= 2.1D-01, 4.5D-01, -5.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.721874 4 C s 72 -3.276367 3 N s 159 -3.121788 6 N s 162 2.387943 6 N pz 97 2.250505 4 C s 16 -1.647745 1 C py 75 1.637872 3 N pz 103 -1.503163 4 C py 104 -1.425276 4 C pz 191 -1.280264 7 N pz Vector 47 Occ=0.000000D+00 E= 2.014672D-01 MO Center= -2.5D-01, 1.8D-01, 6.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.950323 4 C s 72 -8.535108 3 N s 159 -7.190333 6 N s 97 5.226521 4 C s 16 -4.525986 1 C py 103 -3.424067 4 C py 73 -2.493628 3 N px 43 -1.991274 2 O s 10 1.888993 1 C s 130 -1.827094 5 O s Vector 48 Occ=0.000000D+00 E= 2.067768D-01 MO Center= 3.5D-01, -7.9D-01, 7.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 2.718070 7 N pz 162 -1.681139 6 N pz 17 -1.457999 1 C pz 75 1.401687 3 N pz 101 0.720104 4 C s 72 -0.645465 3 N s 46 -0.623988 2 O pz 187 -0.564973 7 N pz 189 -0.412935 7 N px 73 -0.329798 3 N px Vector 49 Occ=0.000000D+00 E= 2.293329D-01 MO Center= -1.8D-01, 3.6D-01, -1.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.478784 6 N s 188 -4.836036 7 N s 72 -3.294620 3 N s 74 -2.784151 3 N py 43 -2.670757 2 O s 160 -2.620093 6 N px 206 2.435934 8 H s 102 -2.222121 4 C px 68 1.883885 3 N s 15 1.740579 1 C px Vector 50 Occ=0.000000D+00 E= 2.317283D-01 MO Center= 1.2D-02, -1.1D+00, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.734852 1 C s 159 -5.781395 6 N s 72 -4.262909 3 N s 16 4.124696 1 C py 10 3.479205 1 C s 97 3.271279 4 C s 188 -2.260786 7 N s 102 2.153752 4 C px 206 1.923487 8 H s 74 1.874112 3 N py Vector 51 Occ=0.000000D+00 E= 2.441765D-01 MO Center= -2.7D-01, -5.4D-01, 1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 12.164044 6 N s 101 -11.702966 4 C s 14 11.547469 1 C s 16 9.938565 1 C py 72 -8.524197 3 N s 190 -6.214496 7 N py 74 5.365822 3 N py 15 -4.128500 1 C px 10 3.375744 1 C s 226 -3.032021 10 H s Vector 52 Occ=0.000000D+00 E= 2.515236D-01 MO Center= -5.2D-01, -4.6D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 2.641798 6 N s 188 -2.247750 7 N s 17 2.104183 1 C pz 161 -1.987667 6 N py 14 -1.655552 1 C s 46 -1.592017 2 O pz 15 -1.269106 1 C px 75 -1.247560 3 N pz 104 1.172248 4 C pz 190 -1.150980 7 N py Vector 53 Occ=0.000000D+00 E= 2.530462D-01 MO Center= -1.9D-01, -8.2D-01, 3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -8.779932 6 N s 14 8.256206 1 C s 188 7.557902 7 N s 161 6.941244 6 N py 10 5.186790 1 C s 16 5.174374 1 C py 101 -4.067130 4 C s 72 -3.831937 3 N s 15 3.598112 1 C px 190 3.163479 7 N py Vector 54 Occ=0.000000D+00 E= 2.652633D-01 MO Center= -2.4D-01, 7.0D-01, -5.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 7.097637 7 N s 74 -4.170855 3 N py 14 -3.674423 1 C s 159 -3.318904 6 N s 10 -3.021017 1 C s 103 2.951022 4 C py 16 2.589233 1 C py 130 -1.986346 5 O s 73 1.845708 3 N px 102 -1.826644 4 C px Vector 55 Occ=0.000000D+00 E= 2.845572D-01 MO Center= 2.5D-01, 2.5D-01, 4.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 6.776723 7 N s 226 -5.740872 10 H s 73 -4.265647 3 N px 160 3.968550 6 N px 216 -3.919514 9 H s 161 3.819327 6 N py 43 3.214752 2 O s 190 2.512636 7 N py 74 -2.135464 3 N py 14 -2.013434 1 C s Vector 56 Occ=0.000000D+00 E= 2.968705D-01 MO Center= -2.4D-01, 8.5D-03, 3.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 14.827562 3 N s 188 -12.161493 7 N s 101 8.151943 4 C s 14 -7.592777 1 C s 216 -6.406330 9 H s 161 -6.329234 6 N py 159 5.697538 6 N s 16 -4.949006 1 C py 73 -4.906361 3 N px 102 4.911872 4 C px Vector 57 Occ=0.000000D+00 E= 3.021053D-01 MO Center= -6.6D-01, 4.3D-01, 5.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.950330 1 C s 101 -12.365333 4 C s 16 7.513309 1 C py 103 6.716551 4 C py 188 -4.754841 7 N s 206 4.284117 8 H s 130 3.712216 5 O s 161 -3.601194 6 N py 132 -3.500936 5 O py 74 3.299072 3 N py Vector 58 Occ=0.000000D+00 E= 3.032548D-01 MO Center= -4.4D-01, 7.7D-01, -2.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.431290 1 C s 101 -3.020183 4 C s 104 2.967533 4 C pz 17 -2.910503 1 C pz 133 -2.144187 5 O pz 103 1.827295 4 C py 16 1.703666 1 C py 46 1.528055 2 O pz 72 -1.498418 3 N s 191 1.372542 7 N pz Vector 59 Occ=0.000000D+00 E= 3.132736D-01 MO Center= -1.8D-01, 3.0D-01, -2.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -19.478493 4 C s 14 18.085672 1 C s 159 17.454121 6 N s 188 -12.297507 7 N s 103 8.338129 4 C py 97 -5.299809 4 C s 43 -4.928704 2 O s 72 3.941039 3 N s 16 2.882556 1 C py 160 -2.823974 6 N px Vector 60 Occ=0.000000D+00 E= 3.207339D-01 MO Center= 1.0D-01, 1.2D+00, -7.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -11.525473 4 C s 14 11.463919 1 C s 159 -5.104410 6 N s 16 5.062709 1 C py 103 4.484257 4 C py 189 4.422778 7 N px 161 4.128951 6 N py 102 3.754197 4 C px 131 -3.080277 5 O px 72 2.974913 3 N s Vector 61 Occ=0.000000D+00 E= 3.305838D-01 MO Center= 4.2D-01, 1.7D-01, 8.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 39.953424 6 N s 188 -38.356220 7 N s 14 16.471203 1 C s 101 -15.045516 4 C s 190 -12.839059 7 N py 161 -8.550326 6 N py 16 7.203856 1 C py 103 7.021867 4 C py 10 5.643280 1 C s 226 -4.019478 10 H s Vector 62 Occ=0.000000D+00 E= 3.494897D-01 MO Center= -1.4D-01, 3.3D-01, -1.2D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 7.916283 3 N px 160 7.094142 6 N px 101 -6.898962 4 C s 188 -5.727955 7 N s 14 5.628625 1 C s 216 5.208025 9 H s 16 4.692732 1 C py 226 -3.782903 10 H s 130 3.626153 5 O s 206 3.162576 8 H s Vector 63 Occ=0.000000D+00 E= 3.630679D-01 MO Center= -3.7D-01, -1.2D-01, -3.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 30.205515 6 N s 188 -20.733140 7 N s 101 -15.455935 4 C s 14 14.014683 1 C s 16 13.328649 1 C py 72 -12.454898 3 N s 190 -11.099655 7 N py 161 -9.901682 6 N py 73 -7.333179 3 N px 130 6.702304 5 O s Vector 64 Occ=0.000000D+00 E= 3.799717D-01 MO Center= 2.7D-01, -2.5D-01, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 18.282435 7 N s 159 -13.763721 6 N s 43 -11.007584 2 O s 101 10.712912 4 C s 160 7.869877 6 N px 97 7.682491 4 C s 16 -6.728019 1 C py 161 6.645054 6 N py 14 -5.333702 1 C s 226 -5.004959 10 H s Vector 65 Occ=0.000000D+00 E= 3.926608D-01 MO Center= -2.6D-01, -4.5D-01, 4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 12.482647 7 N s 101 11.635508 4 C s 16 -9.260239 1 C py 159 -9.240855 6 N s 160 -8.284289 6 N px 190 7.222109 7 N py 130 -6.485160 5 O s 72 -6.221229 3 N s 10 5.942269 1 C s 14 -5.610479 1 C s Vector 66 Occ=0.000000D+00 E= 3.944677D-01 MO Center= -7.1D-01, -3.7D-03, -5.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.479218 2 O s 130 -7.978996 5 O s 74 7.126509 3 N py 16 5.238689 1 C py 101 -4.980017 4 C s 97 3.346934 4 C s 14 3.294926 1 C s 72 -3.273217 3 N s 188 3.248722 7 N s 132 3.012655 5 O py Vector 67 Occ=0.000000D+00 E= 4.825367D-01 MO Center= -3.7D-01, 9.0D-02, -3.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 11.538498 6 N s 101 -8.698910 4 C s 216 -6.438213 9 H s 188 -6.044045 7 N s 73 -5.314868 3 N px 14 5.101916 1 C s 16 5.097245 1 C py 130 4.287941 5 O s 97 -3.682786 4 C s 12 3.448610 1 C py Vector 68 Occ=0.000000D+00 E= 5.056212D-01 MO Center= -1.2D-01, 2.7D-01, -1.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 16.643572 6 N s 188 -13.329811 7 N s 97 -12.109584 4 C s 101 -9.644140 4 C s 10 7.736759 1 C s 14 7.740982 1 C s 190 -5.573411 7 N py 74 4.133860 3 N py 130 4.056373 5 O s 161 -3.872725 6 N py Vector 69 Occ=0.000000D+00 E= 5.268062D-01 MO Center= -2.4D-01, -5.8D-01, 5.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.775404 1 C s 159 4.603071 6 N s 97 -4.536616 4 C s 188 -2.783655 7 N s 206 -2.702813 8 H s 16 -2.601149 1 C py 11 -2.556477 1 C px 101 2.211373 4 C s 43 -1.928908 2 O s 190 -1.914278 7 N py Vector 70 Occ=0.000000D+00 E= 5.393371D-01 MO Center= -8.3D-02, 3.2D-02, -2.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.207089 4 C s 159 -4.475507 6 N s 10 3.527311 1 C s 101 3.391374 4 C s 72 -3.038305 3 N s 188 2.067699 7 N s 190 1.566650 7 N py 93 -1.547767 4 C s 73 -1.443381 3 N px 11 1.294485 1 C px Vector 71 Occ=0.000000D+00 E= 5.639676D-01 MO Center= 1.9D-02, -5.2D-01, 3.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 21.071881 1 C s 97 12.936958 4 C s 72 -7.166986 3 N s 14 7.006172 1 C s 6 -5.578472 1 C s 101 5.549048 4 C s 188 -4.715959 7 N s 43 -4.464095 2 O s 73 -4.428095 3 N px 184 -4.078403 7 N s Vector 72 Occ=0.000000D+00 E= 5.952075D-01 MO Center= -3.1D-01, -1.7D+00, 9.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 12.006660 3 N s 14 -8.646585 1 C s 10 -8.450641 1 C s 68 6.468007 3 N s 16 -6.148807 1 C py 206 -5.820927 8 H s 12 -4.879485 1 C py 74 -4.871715 3 N py 216 -3.445413 9 H s 101 3.413939 4 C s Vector 73 Occ=0.000000D+00 E= 5.990271D-01 MO Center= -3.1D-01, 1.9D-01, -2.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 2.007165 7 N s 100 -1.803791 4 C pz 159 -1.561009 6 N s 13 1.248417 1 C pz 206 1.247914 8 H s 72 -1.022663 3 N s 130 -0.805313 5 O s 12 0.687410 1 C py 45 0.667988 2 O py 96 0.659643 4 C pz Vector 74 Occ=0.000000D+00 E= 6.147124D-01 MO Center= 6.6D-01, 2.4D-03, 1.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.855148 7 N s 72 8.138282 3 N s 14 -6.864603 1 C s 68 6.228107 3 N s 99 5.314000 4 C py 130 -5.181618 5 O s 16 -5.145757 1 C py 159 -5.135519 6 N s 226 -4.938045 10 H s 190 4.884303 7 N py Vector 75 Occ=0.000000D+00 E= 6.314985D-01 MO Center= -5.8D-03, -2.3D-01, -1.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.819470 4 C s 159 -9.532867 6 N s 188 8.795636 7 N s 10 -8.311803 1 C s 99 -5.721113 4 C py 43 5.099194 2 O s 155 -5.040843 6 N s 160 4.870643 6 N px 93 -4.549077 4 C s 72 -4.525868 3 N s Vector 76 Occ=0.000000D+00 E= 6.342070D-01 MO Center= -1.6D-01, -4.1D-01, 1.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.173469 4 C s 159 -4.211698 6 N s 188 2.831695 7 N s 10 -2.284321 1 C s 155 -2.035741 6 N s 99 -2.003422 4 C py 43 1.828863 2 O s 93 -1.704091 4 C s 72 -1.602031 3 N s 160 1.579747 6 N px Vector 77 Occ=0.000000D+00 E= 6.607588D-01 MO Center= -3.2D-02, 6.5D-01, -2.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.768150 6 N s 97 -6.511448 4 C s 11 5.463030 1 C px 98 -5.174532 4 C px 184 -4.965135 7 N s 68 -4.736080 3 N s 102 -4.682037 4 C px 101 -4.621846 4 C s 161 4.351987 6 N py 216 4.209736 9 H s Vector 78 Occ=0.000000D+00 E= 6.648142D-01 MO Center= -2.1D-01, 2.1D-01, -3.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.152211 3 N s 159 -6.805050 6 N s 216 -6.052923 9 H s 226 4.248515 10 H s 97 -3.832929 4 C s 73 -3.542532 3 N px 102 3.372063 4 C px 11 3.151907 1 C px 160 -2.294642 6 N px 14 -2.074759 1 C s Vector 79 Occ=0.000000D+00 E= 7.021930D-01 MO Center= -1.1D-01, -5.7D-01, 8.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 -1.032679 4 C pz 26 1.024787 1 C dxz 97 -0.878354 4 C s 162 0.703970 6 N pz 104 -0.641390 4 C pz 213 0.641128 8 H pz 113 -0.634749 4 C dxz 159 -0.612623 6 N s 75 0.607166 3 N pz 115 -0.531221 4 C dyz Vector 80 Occ=0.000000D+00 E= 7.216596D-01 MO Center= -1.3D-01, 8.6D-01, -8.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.715460 3 N s 99 6.009926 4 C py 130 -5.849021 5 O s 14 -5.703686 1 C s 16 -4.947340 1 C py 101 4.089805 4 C s 12 -3.545465 1 C py 226 3.278843 10 H s 69 3.234629 3 N px 160 -2.977460 6 N px Vector 81 Occ=0.000000D+00 E= 7.268354D-01 MO Center= -6.4D-01, 7.6D-01, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -9.322815 4 C s 72 8.877594 3 N s 97 -8.575337 4 C s 155 -6.879894 6 N s 10 -5.975754 1 C s 98 5.976112 4 C px 73 5.089508 3 N px 184 -4.479305 7 N s 130 3.814347 5 O s 103 3.534658 4 C py Vector 82 Occ=0.000000D+00 E= 7.348998D-01 MO Center= 1.1D-01, 3.7D-01, -2.5D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 0.955335 4 C dxz 162 0.753758 6 N pz 10 0.647208 1 C s 100 -0.556809 4 C pz 101 0.538196 4 C s 156 -0.500923 6 N px 155 0.497109 6 N s 233 -0.497772 10 H pz 104 -0.463712 4 C pz 223 0.451115 9 H pz Vector 83 Occ=0.000000D+00 E= 7.412364D-01 MO Center= -9.0D-02, -7.7D-01, 9.2D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.144962 1 C s 101 -9.584026 4 C s 99 -5.444906 4 C py 12 -4.767228 1 C py 184 4.504800 7 N s 43 -4.320067 2 O s 130 3.201208 5 O s 70 -2.933786 3 N py 161 2.888652 6 N py 39 -2.793721 2 O s Vector 84 Occ=0.000000D+00 E= 7.748719D-01 MO Center= -1.6D-02, 5.3D-01, 2.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 1.566956 6 N s 75 -0.922426 3 N pz 68 -0.883981 3 N s 113 -0.839020 4 C dxz 160 -0.726766 6 N px 162 0.716808 6 N pz 98 -0.691379 4 C px 71 0.635765 3 N pz 158 -0.580395 6 N pz 11 -0.491778 1 C px Vector 85 Occ=0.000000D+00 E= 7.769894D-01 MO Center= 5.4D-01, -1.5D-01, 7.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 9.230764 6 N s 155 -6.472040 6 N s 68 -4.722340 3 N s 188 4.118726 7 N s 73 -3.701209 3 N px 11 -3.678905 1 C px 160 -3.601702 6 N px 72 -3.148665 3 N s 101 -3.162115 4 C s 216 -2.691652 9 H s Vector 86 Occ=0.000000D+00 E= 8.265618D-01 MO Center= 6.7D-01, 2.1D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.355503 4 C s 188 9.860074 7 N s 159 -8.538262 6 N s 10 7.666282 1 C s 68 -6.246326 3 N s 43 -5.772797 2 O s 161 5.230157 6 N py 160 4.884538 6 N px 226 -4.888692 10 H s 156 3.819317 6 N px Vector 87 Occ=0.000000D+00 E= 8.349648D-01 MO Center= 3.5D-01, -1.9D-01, 4.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 1.731589 7 N s 159 -1.311713 6 N s 187 1.311286 7 N pz 10 1.260148 1 C s 97 1.234748 4 C s 191 -1.184614 7 N pz 162 1.166837 6 N pz 184 -1.060727 7 N s 71 -0.967899 3 N pz 161 0.824800 6 N py Vector 88 Occ=0.000000D+00 E= 8.382541D-01 MO Center= -5.4D-02, -1.2D-01, 1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 13.453885 7 N s 68 12.129622 3 N s 72 -9.166197 3 N s 159 -8.903560 6 N s 184 -6.433003 7 N s 10 -4.746380 1 C s 99 -3.941309 4 C py 130 3.883852 5 O s 73 -3.550564 3 N px 14 -3.293442 1 C s Vector 89 Occ=0.000000D+00 E= 8.491483D-01 MO Center= 4.2D-01, -1.8D-01, 7.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.099625 6 N s 188 -14.805610 7 N s 14 9.954385 1 C s 10 8.976046 1 C s 101 -8.592080 4 C s 160 -7.970028 6 N px 155 -7.683861 6 N s 72 -6.851363 3 N s 73 -6.558240 3 N px 68 6.119517 3 N s Vector 90 Occ=0.000000D+00 E= 8.596174D-01 MO Center= 5.4D-01, -1.5D-01, 7.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.722986 6 N s 188 -7.265957 7 N s 101 -4.051046 4 C s 14 3.503825 1 C s 97 -3.154217 4 C s 68 2.763796 3 N s 155 -2.559743 6 N s 160 -2.339322 6 N px 161 -2.110633 6 N py 184 1.695238 7 N s Vector 91 Occ=0.000000D+00 E= 8.714113D-01 MO Center= -3.9D-01, -5.1D-01, 1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 10.981619 7 N s 101 9.456812 4 C s 159 -9.302596 6 N s 184 -8.208929 7 N s 14 -8.062853 1 C s 68 -7.944650 3 N s 10 7.757121 1 C s 16 -5.333257 1 C py 73 -5.169757 3 N px 190 4.552003 7 N py Vector 92 Occ=0.000000D+00 E= 8.853661D-01 MO Center= -3.4D-01, -1.1D+00, 1.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.009034 1 C dxz 213 -0.804255 8 H pz 71 -0.636238 3 N pz 191 0.556794 7 N pz 162 -0.537510 6 N pz 17 -0.518613 1 C pz 223 0.511680 9 H pz 187 -0.442944 7 N pz 104 0.407721 4 C pz 158 0.373461 6 N pz Vector 93 Occ=0.000000D+00 E= 9.238668D-01 MO Center= 1.9D-01, -3.6D-01, 1.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 14.124855 6 N s 159 -9.147708 6 N s 101 8.458778 4 C s 184 -7.381921 7 N s 14 -7.009680 1 C s 16 -6.968785 1 C py 43 -6.710783 2 O s 97 -5.175542 4 C s 188 5.072896 7 N s 72 4.631344 3 N s Vector 94 Occ=0.000000D+00 E= 9.525016D-01 MO Center= -3.6D-01, -1.9D-01, -6.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 17.489350 7 N s 10 -8.917103 1 C s 11 -7.170701 1 C px 43 -6.216740 2 O s 12 -5.941141 1 C py 68 5.951326 3 N s 97 -5.381983 4 C s 72 4.839033 3 N s 185 -4.119952 7 N px 155 -3.710478 6 N s Vector 95 Occ=0.000000D+00 E= 9.565493D-01 MO Center= 2.9D-01, -1.5D-01, 1.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.340983 7 N s 188 -3.148833 7 N s 159 2.840428 6 N s 155 -2.069313 6 N s 11 -1.588360 1 C px 71 1.416337 3 N pz 158 -1.412235 6 N pz 43 -1.376308 2 O s 130 1.365038 5 O s 161 -1.362657 6 N py Vector 96 Occ=0.000000D+00 E= 9.731273D-01 MO Center= 4.9D-01, -1.2D-01, 9.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 18.569557 6 N s 188 -17.442935 7 N s 155 -11.707790 6 N s 10 8.355191 1 C s 99 -8.066309 4 C py 14 7.118244 1 C s 68 -6.779656 3 N s 130 6.666034 5 O s 190 -6.664143 7 N py 101 -6.525697 4 C s Vector 97 Occ=0.000000D+00 E= 1.019475D+00 MO Center= -3.4D-01, -7.0D-01, 4.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -6.494951 7 N s 10 6.314425 1 C s 69 -5.548447 3 N px 97 5.250572 4 C s 159 -4.171814 6 N s 68 -4.007247 3 N s 99 -3.095153 4 C py 101 2.926846 4 C s 39 -2.891722 2 O s 155 -2.708214 6 N s Vector 98 Occ=0.000000D+00 E= 1.028973D+00 MO Center= -1.9D-02, 1.8D-01, 2.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.331532 1 C dyz 158 -1.035131 6 N pz 71 -1.013041 3 N pz 115 0.926334 4 C dyz 187 0.557566 7 N pz 156 0.540544 6 N px 100 0.520356 4 C pz 13 0.507632 1 C pz 162 0.441059 6 N pz 191 -0.442998 7 N pz Vector 99 Occ=0.000000D+00 E= 1.053578D+00 MO Center= -1.0D-01, 1.7D+00, -1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 7.580799 4 C py 130 -6.291761 5 O s 126 -5.191271 5 O s 101 -4.764928 4 C s 14 4.382212 1 C s 128 4.103049 5 O py 159 4.044357 6 N s 68 3.574844 3 N s 103 3.449725 4 C py 114 3.420227 4 C dyy Vector 100 Occ=0.000000D+00 E= 1.068395D+00 MO Center= -1.5D-02, -7.4D-02, 3.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.997201 2 O s 39 -3.893736 2 O s 97 -3.470873 4 C s 156 3.093244 6 N px 130 2.964952 5 O s 101 -2.920516 4 C s 16 2.876949 1 C py 12 2.779355 1 C py 225 -2.691598 10 H s 155 2.435686 6 N s Vector 101 Occ=0.000000D+00 E= 1.091401D+00 MO Center= -4.7D-01, 3.8D-01, -4.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.195342 7 N s 188 2.448500 7 N s 159 -2.092625 6 N s 11 -2.009479 1 C px 156 1.631822 6 N px 97 1.499378 4 C s 115 -1.489518 4 C dyz 185 -1.403993 7 N px 69 1.366811 3 N px 68 -1.356249 3 N s Vector 102 Occ=0.000000D+00 E= 1.100367D+00 MO Center= -6.1D-01, -7.0D-01, -8.2D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 9.194463 7 N s 184 8.172783 7 N s 101 7.102985 4 C s 159 -6.980547 6 N s 43 -6.092671 2 O s 11 -5.735279 1 C px 14 -5.209458 1 C s 16 -5.066325 1 C py 68 -4.158902 3 N s 97 4.041942 4 C s Vector 103 Occ=0.000000D+00 E= 1.112888D+00 MO Center= -5.2D-01, -5.8D-01, 2.3D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.250891 7 N s 10 -6.638958 1 C s 97 6.091445 4 C s 101 -5.617787 4 C s 14 4.835529 1 C s 16 4.401160 1 C py 69 3.604143 3 N px 43 3.297249 2 O s 188 -3.250183 7 N s 156 2.917768 6 N px Vector 104 Occ=0.000000D+00 E= 1.158399D+00 MO Center= -7.9D-01, -1.4D+00, 6.5D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.917752 2 O pz 17 1.311056 1 C pz 46 -1.247279 2 O pz 71 1.184379 3 N pz 115 0.851579 4 C dyz 100 -0.687544 4 C pz 104 -0.687044 4 C pz 133 0.676943 5 O pz 26 0.669991 1 C dxz 38 -0.673135 2 O pz Vector 105 Occ=0.000000D+00 E= 1.171431D+00 MO Center= -3.2D-01, 7.3D-01, -7.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.188410 2 O s 97 6.032811 4 C s 68 -5.084311 3 N s 126 4.840176 5 O s 12 3.818796 1 C py 99 -3.606009 4 C py 69 -3.128952 3 N px 226 -2.573177 10 H s 160 2.379053 6 N px 156 2.214198 6 N px Vector 106 Occ=0.000000D+00 E= 1.199690D+00 MO Center= -2.8D-01, 1.7D+00, -1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 1.690619 5 O pz 71 1.412598 3 N pz 104 1.244390 4 C pz 133 -1.183773 5 O pz 10 1.075879 1 C s 184 -1.023644 7 N s 100 -0.893350 4 C pz 158 0.782168 6 N pz 26 0.739524 1 C dxz 125 -0.734751 5 O pz Vector 107 Occ=0.000000D+00 E= 1.206226D+00 MO Center= -2.1D-01, 2.1D-01, -6.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.992503 4 C s 184 8.548225 7 N s 68 -8.224077 3 N s 155 -7.133664 6 N s 11 -6.830309 1 C px 72 -5.134780 3 N s 188 4.898294 7 N s 10 -3.898184 1 C s 126 -3.839215 5 O s 159 -3.008674 6 N s Vector 108 Occ=0.000000D+00 E= 1.215445D+00 MO Center= -4.2D-01, 5.9D-01, -7.6D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.332501 3 N s 10 -8.349547 1 C s 97 -6.106733 4 C s 155 3.350196 6 N s 14 -3.312405 1 C s 11 3.202936 1 C px 72 3.082441 3 N s 12 -2.981523 1 C py 69 2.921151 3 N px 41 2.608763 2 O py Vector 109 Occ=0.000000D+00 E= 1.238971D+00 MO Center= 1.4D-01, 3.7D-01, 4.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.738608 1 C s 157 -3.699638 6 N py 184 -3.560486 7 N s 101 2.563062 4 C s 99 2.271427 4 C py 6 -1.919501 1 C s 130 -1.725107 5 O s 126 -1.670939 5 O s 68 1.649679 3 N s 29 -1.470015 1 C dzz Vector 110 Occ=0.000000D+00 E= 1.251703D+00 MO Center= 1.5D-01, 1.7D-01, 8.3D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.774920 1 C s 97 2.169588 4 C s 72 -2.073583 3 N s 157 -2.048377 6 N py 6 -2.008693 1 C s 101 1.859108 4 C s 29 -1.814650 1 C dzz 12 1.595552 1 C py 74 1.476767 3 N py 155 -1.473278 6 N s Vector 111 Occ=0.000000D+00 E= 1.308424D+00 MO Center= -5.4D-01, -1.9D-01, -7.0D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.880824 2 O s 126 -10.332166 5 O s 159 -8.900841 6 N s 184 -8.581306 7 N s 12 8.433129 1 C py 97 8.223179 4 C s 188 7.636957 7 N s 11 6.710604 1 C px 155 6.482880 6 N s 10 -5.990439 1 C s Vector 112 Occ=0.000000D+00 E= 1.334251D+00 MO Center= 2.1D-02, -7.9D-02, 7.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -12.848286 4 C s 10 12.095447 1 C s 12 8.618461 1 C py 159 8.644576 6 N s 188 -7.677848 7 N s 39 6.812862 2 O s 68 -6.566272 3 N s 157 4.870847 6 N py 184 4.765029 7 N s 70 4.577973 3 N py Vector 113 Occ=0.000000D+00 E= 1.373124D+00 MO Center= 1.2D-01, 4.4D-02, 1.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.895070 4 C s 184 2.305026 7 N s 70 -1.825168 3 N py 12 -1.775652 1 C py 157 1.613876 6 N py 98 -1.505836 4 C px 188 1.367930 7 N s 161 1.199112 6 N py 43 -1.171066 2 O s 99 -1.151465 4 C py Vector 114 Occ=0.000000D+00 E= 1.381177D+00 MO Center= 9.4D-02, 3.5D-02, 6.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.288136 7 N s 157 6.617894 6 N py 98 -5.403250 4 C px 12 -5.206034 1 C py 70 -4.268845 3 N py 99 -4.227604 4 C py 126 3.952581 5 O s 186 3.327018 7 N py 43 -3.139268 2 O s 39 -3.036070 2 O s Vector 115 Occ=0.000000D+00 E= 1.429346D+00 MO Center= -1.0D-01, -1.1D+00, 1.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 15.587971 1 C s 97 8.963725 4 C s 6 -6.054237 1 C s 39 5.959414 2 O s 101 4.976628 4 C s 27 -4.843278 1 C dyy 24 -4.057255 1 C dxx 29 -4.028719 1 C dzz 159 -3.623037 6 N s 184 -3.574179 7 N s Vector 116 Occ=0.000000D+00 E= 1.437800D+00 MO Center= 5.0D-03, 4.1D-01, 3.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 10.864898 4 C py 126 -8.442119 5 O s 10 6.915116 1 C s 155 6.386464 6 N s 68 6.145516 3 N s 130 -5.537102 5 O s 69 4.382478 3 N px 97 4.348839 4 C s 184 -3.329129 7 N s 156 -2.983707 6 N px Vector 117 Occ=0.000000D+00 E= 1.443747D+00 MO Center= -9.1D-02, -2.0D-01, -3.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 7.770968 4 C py 126 -6.311471 5 O s 155 3.842829 6 N s 130 -3.360875 5 O s 69 3.195585 3 N px 68 3.109057 3 N s 156 -2.643155 6 N px 159 2.343627 6 N s 70 2.232751 3 N py 206 1.903503 8 H s Vector 118 Occ=0.000000D+00 E= 1.466920D+00 MO Center= -8.0D-01, 3.7D-01, -1.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 5.838596 9 H s 72 -4.630230 3 N s 226 -4.240999 10 H s 73 3.739912 3 N px 160 3.152966 6 N px 98 -3.062328 4 C px 68 -3.019765 3 N s 155 2.781997 6 N s 159 2.647848 6 N s 97 2.622637 4 C s Vector 119 Occ=0.000000D+00 E= 1.510206D+00 MO Center= -1.5D-01, 6.7D-01, -3.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.595853 7 N s 126 8.303409 5 O s 155 -6.750658 6 N s 99 -6.702557 4 C py 159 -5.700846 6 N s 97 5.108375 4 C s 157 4.398243 6 N py 10 -3.434384 1 C s 93 -2.999016 4 C s 114 -2.971852 4 C dyy Vector 120 Occ=0.000000D+00 E= 1.538482D+00 MO Center= -4.5D-02, -2.8D-01, 5.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.976853 4 C s 10 5.755072 1 C s 72 -4.804982 3 N s 101 4.781335 4 C s 93 -4.209211 4 C s 73 -4.133396 3 N px 156 -3.878419 6 N px 111 -3.500996 4 C dxx 98 -3.360588 4 C px 114 -3.145238 4 C dyy Vector 121 Occ=0.000000D+00 E= 1.558724D+00 MO Center= -2.0D-01, 4.7D-01, -2.1D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -10.016557 6 N s 97 9.368496 4 C s 126 9.279840 5 O s 188 7.665570 7 N s 70 6.867160 3 N py 99 -6.341466 4 C py 101 6.114018 4 C s 11 -5.675571 1 C px 93 -5.534129 4 C s 155 -5.333214 6 N s Vector 122 Occ=0.000000D+00 E= 1.570338D+00 MO Center= -3.1D-01, 3.3D-01, -3.3D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 1.943506 6 N s 84 -1.781712 3 N dxz 70 -1.685508 3 N py 188 -1.593678 7 N s 126 -1.574769 5 O s 97 -1.491341 4 C s 115 -1.465164 4 C dyz 98 -1.391000 4 C px 14 1.376390 1 C s 10 1.345744 1 C s Vector 123 Occ=0.000000D+00 E= 1.583749D+00 MO Center= 2.8D-02, -2.5D-01, 2.7D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.761141 4 C s 68 -3.903823 3 N s 99 -3.512197 4 C py 155 -3.247677 6 N s 10 3.083575 1 C s 72 -2.885283 3 N s 69 -2.825387 3 N px 156 2.680792 6 N px 14 2.267085 1 C s 16 1.594431 1 C py Vector 124 Occ=0.000000D+00 E= 1.590775D+00 MO Center= -1.4D-01, -6.6D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.315076 4 C s 68 -10.755310 3 N s 10 10.375728 1 C s 72 -8.152718 3 N s 99 -8.171473 4 C py 69 -7.044984 3 N px 14 6.039259 1 C s 155 -5.832954 6 N s 156 5.478737 6 N px 24 -3.604544 1 C dxx Vector 125 Occ=0.000000D+00 E= 1.608177D+00 MO Center= 3.6D-01, 3.0D-01, 1.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.036784 4 C s 99 -7.550491 4 C py 156 7.145840 6 N px 155 -6.293869 6 N s 126 5.769212 5 O s 188 5.629934 7 N s 10 -5.157041 1 C s 160 5.159836 6 N px 225 -5.173914 10 H s 226 -5.074748 10 H s Vector 126 Occ=0.000000D+00 E= 1.650544D+00 MO Center= 4.4D-02, -8.3D-02, 5.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.916418 3 N s 155 -6.477610 6 N s 184 -5.691472 7 N s 69 4.833932 3 N px 11 4.267338 1 C px 156 4.117555 6 N px 10 -3.220735 1 C s 101 -3.182945 4 C s 126 -3.111693 5 O s 64 -2.966932 3 N s Vector 127 Occ=0.000000D+00 E= 1.714351D+00 MO Center= 6.2D-01, 1.1D-01, 9.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 1.550692 7 N dyz 173 1.441006 6 N dyz 171 1.389918 6 N dxz 187 1.281945 7 N pz 155 1.017235 6 N s 158 -1.006280 6 N pz 200 -0.901230 7 N dxz 99 0.764096 4 C py 13 -0.670470 1 C pz 97 -0.667927 4 C s Vector 128 Occ=0.000000D+00 E= 1.733023D+00 MO Center= -1.4D-01, 1.4D+00, -1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.377367 3 N s 12 -6.618580 1 C py 69 5.895099 3 N px 39 -4.244450 2 O s 10 -4.113751 1 C s 72 3.797602 3 N s 156 -3.563833 6 N px 97 -3.494100 4 C s 184 3.480488 7 N s 215 3.074766 9 H s Vector 129 Occ=0.000000D+00 E= 1.827733D+00 MO Center= 1.5D-01, 2.7D-01, 3.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.185732 3 N s 97 -7.854676 4 C s 10 -5.165514 1 C s 159 4.503182 6 N s 70 -3.357349 3 N py 98 -2.998566 4 C px 184 3.000693 7 N s 155 2.916674 6 N s 188 -2.625401 7 N s 69 2.592959 3 N px Vector 130 Occ=0.000000D+00 E= 1.846999D+00 MO Center= -4.6D-01, -1.2D-01, -1.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.415976 4 C s 113 -1.354837 4 C dxz 55 1.167195 2 O dxz 142 1.091601 5 O dxz 68 -0.992846 3 N s 155 -0.910683 6 N s 173 0.762108 6 N dyz 57 -0.702127 2 O dyz 71 -0.678132 3 N pz 10 0.613142 1 C s Vector 131 Occ=0.000000D+00 E= 1.887654D+00 MO Center= -4.9D-03, 4.6D-02, 3.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.623632 7 N s 10 -10.200678 1 C s 68 7.821419 3 N s 14 -5.714492 1 C s 69 5.570238 3 N px 11 -4.773847 1 C px 101 4.727305 4 C s 12 -4.426331 1 C py 97 -4.001389 4 C s 185 -3.992596 7 N px Vector 132 Occ=0.000000D+00 E= 1.944218D+00 MO Center= 3.8D-01, -5.6D-01, 1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.241051 7 N s 155 -9.616955 6 N s 186 6.288291 7 N py 157 5.488254 6 N py 10 -5.019707 1 C s 99 -4.507173 4 C py 97 4.046087 4 C s 188 -4.027452 7 N s 14 3.919103 1 C s 180 -3.769986 7 N s Vector 133 Occ=0.000000D+00 E= 1.963650D+00 MO Center= -6.1D-02, 1.3D-01, 1.7D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 16.165982 3 N s 155 6.504297 6 N s 87 -2.764715 3 N dzz 97 -2.586276 4 C s 12 -2.515314 1 C py 72 -2.482327 3 N s 215 -2.329266 9 H s 64 -2.117746 3 N s 27 -2.025681 1 C dyy 159 -2.013605 6 N s Vector 134 Occ=0.000000D+00 E= 2.012746D+00 MO Center= 2.1D-01, -6.3D-02, 7.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -11.126569 7 N s 155 10.139593 6 N s 11 5.584357 1 C px 185 4.749486 7 N px 98 -3.140456 4 C px 156 -2.796824 6 N px 68 2.755063 3 N s 10 2.358799 1 C s 24 2.297298 1 C dxx 188 -2.176198 7 N s Vector 135 Occ=0.000000D+00 E= 2.019768D+00 MO Center= -1.9D-01, -3.4D-01, 2.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.048363 7 N s 155 -2.274350 6 N s 113 1.639655 4 C dxz 26 -1.606434 1 C dxz 86 1.438889 3 N dyz 55 1.157007 2 O dxz 28 1.078951 1 C dyz 173 -1.082129 6 N dyz 202 -1.071592 7 N dyz 11 -1.014661 1 C px Vector 136 Occ=0.000000D+00 E= 2.048054D+00 MO Center= 2.7D-01, 8.2D-02, 7.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 15.928822 6 N s 159 -13.346138 6 N s 188 7.946674 7 N s 68 -7.065149 3 N s 101 5.270067 4 C s 72 5.216916 3 N s 14 -4.148451 1 C s 160 4.145592 6 N px 225 -3.984725 10 H s 73 3.902657 3 N px Vector 137 Occ=0.000000D+00 E= 2.053523D+00 MO Center= -4.6D-01, -8.9D-01, 4.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.147483 6 N s 159 -5.112377 6 N s 188 3.212283 7 N s 68 -2.882479 3 N s 28 2.109012 1 C dyz 160 1.988309 6 N px 101 1.849031 4 C s 72 1.652683 3 N s 57 1.635140 2 O dyz 161 1.616462 6 N py Vector 138 Occ=0.000000D+00 E= 2.118557D+00 MO Center= 1.6D-01, -3.5D-01, 8.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.707990 3 N s 10 -4.550473 1 C s 99 3.565842 4 C py 157 -3.216614 6 N py 159 -3.232008 6 N s 186 -3.141588 7 N py 155 2.893779 6 N s 188 2.689598 7 N s 201 -2.608410 7 N dyy 185 -2.515568 7 N px Vector 139 Occ=0.000000D+00 E= 2.146298D+00 MO Center= 8.6D-02, 1.5D-01, 3.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.701939 9 H s 72 6.056184 3 N s 184 5.385255 7 N s 159 5.268768 6 N s 188 -5.205128 7 N s 225 5.016894 10 H s 114 4.839517 4 C dyy 39 -4.727031 2 O s 126 -4.089849 5 O s 82 -3.795434 3 N dxx Vector 140 Occ=0.000000D+00 E= 2.176526D+00 MO Center= -2.5D-01, -4.6D-01, 6.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.162123 2 O s 68 4.456209 3 N s 205 -4.333554 8 H s 114 3.839043 4 C dyy 25 -3.505693 1 C dxy 184 3.472774 7 N s 40 3.257807 2 O px 27 -3.190883 1 C dyy 225 2.931641 10 H s 10 -2.739650 1 C s Vector 141 Occ=0.000000D+00 E= 2.207354D+00 MO Center= -1.5D-01, 1.3D+00, -1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 2.720050 4 C dyz 184 2.038466 7 N s 144 2.001446 5 O dyz 129 -1.298892 5 O pz 188 -1.216235 7 N s 171 -0.929913 6 N dxz 28 0.878920 1 C dyz 26 0.757007 1 C dxz 155 -0.739158 6 N s 158 0.680961 6 N pz Vector 142 Occ=0.000000D+00 E= 2.210958D+00 MO Center= 1.4D-01, -8.3D-01, 1.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.892914 7 N s 188 -8.003308 7 N s 155 -6.507329 6 N s 159 4.084022 6 N s 68 -3.795697 3 N s 14 3.752943 1 C s 180 -3.675543 7 N s 25 3.408938 1 C dxy 203 -3.051448 7 N dzz 101 -2.879734 4 C s Vector 143 Occ=0.000000D+00 E= 2.245400D+00 MO Center= 3.6D-01, -1.8D-01, 9.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 8.426109 7 N s 184 -4.887694 7 N s 215 2.940325 9 H s 14 -2.873605 1 C s 43 -2.638365 2 O s 130 -2.639499 5 O s 225 2.614371 10 H s 12 -2.582824 1 C py 99 2.231425 4 C py 155 -2.222485 6 N s Vector 144 Occ=0.000000D+00 E= 2.386612D+00 MO Center= 1.4D-01, 5.3D-01, 1.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.497921 6 N s 188 -5.363194 7 N s 155 -5.325904 6 N s 39 -4.911928 2 O s 225 -4.354411 10 H s 112 4.062637 4 C dxy 169 3.908473 6 N dxx 72 -3.787153 3 N s 10 3.585481 1 C s 151 3.552609 6 N s Vector 145 Occ=0.000000D+00 E= 2.411745D+00 MO Center= -5.1D-01, -1.0D+00, 6.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 205 5.354127 8 H s 215 -4.844360 9 H s 69 -3.400170 3 N px 82 3.412203 3 N dxx 68 -3.338692 3 N s 155 -3.317181 6 N s 39 -3.034663 2 O s 159 2.958033 6 N s 41 2.756944 2 O py 70 2.604854 3 N py Vector 146 Occ=0.000000D+00 E= 2.553733D+00 MO Center= -2.4D-01, -8.6D-01, 9.0D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.096279 2 O s 225 -3.952740 10 H s 12 3.565064 1 C py 41 3.185360 2 O py 156 2.760108 6 N px 157 2.757954 6 N py 126 2.561694 5 O s 10 -2.436902 1 C s 11 2.337425 1 C px 6 -2.313479 1 C s Vector 147 Occ=0.000000D+00 E= 2.606381D+00 MO Center= -4.9D-01, -1.1D+00, 7.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.594844 2 O s 25 -3.770979 1 C dxy 12 3.134689 1 C py 205 -2.339267 8 H s 24 -2.175122 1 C dxx 41 1.989329 2 O py 68 -1.890914 3 N s 6 -1.877071 1 C s 184 1.873242 7 N s 14 1.848498 1 C s Vector 148 Occ=0.000000D+00 E= 2.655019D+00 MO Center= 5.2D-02, 1.1D+00, -6.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -4.101531 6 N s 126 3.979600 5 O s 112 3.879581 4 C dxy 25 3.446472 1 C dxy 39 -3.455579 2 O s 188 3.366457 7 N s 14 -2.936909 1 C s 101 2.806924 4 C s 12 -2.718200 1 C py 128 -2.324671 5 O py Vector 149 Occ=0.000000D+00 E= 2.689569D+00 MO Center= -2.0D-01, 1.7D+00, -1.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.537103 5 O s 99 -7.154138 4 C py 39 -5.993788 2 O s 128 -5.982174 5 O py 184 5.389188 7 N s 155 -4.731593 6 N s 93 -4.611464 4 C s 12 -4.461495 1 C py 114 -4.025592 4 C dyy 97 -3.127206 4 C s Vector 150 Occ=0.000000D+00 E= 2.822600D+00 MO Center= -6.2D-01, -1.9D+00, 1.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 5.471758 4 C s 68 -4.423170 3 N s 14 -4.267202 1 C s 16 -4.148970 1 C py 39 3.705323 2 O s 43 -3.388693 2 O s 10 3.105314 1 C s 188 2.766028 7 N s 72 2.368556 3 N s 159 -2.189902 6 N s Vector 151 Occ=0.000000D+00 E= 2.883791D+00 MO Center= -1.9D-01, -1.7D-02, 8.5D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.384308 1 C pz 96 1.216801 4 C pz 5 -0.986426 1 C pz 92 -0.855488 4 C pz 68 0.676180 3 N s 97 -0.587228 4 C s 100 -0.576002 4 C pz 160 -0.573498 6 N px 84 -0.546024 3 N dxz 75 0.512500 3 N pz Vector 152 Occ=0.000000D+00 E= 2.903539D+00 MO Center= -2.4D-01, 2.2D-01, -1.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.419175 4 C pz 9 -1.245177 1 C pz 92 -0.958678 4 C pz 5 0.858527 1 C pz 100 -0.633664 4 C pz 144 0.570322 5 O dyz 13 0.540632 1 C pz 115 0.509144 4 C dyz 57 0.445548 2 O dyz 86 -0.427781 3 N dyz Vector 153 Occ=0.000000D+00 E= 3.096224D+00 MO Center= 4.9D-02, 5.3D-01, -4.2D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.258469 7 N s 69 5.021121 3 N px 215 4.963019 9 H s 225 -4.809335 10 H s 156 4.156577 6 N px 159 -4.095810 6 N s 188 2.714098 7 N s 11 -2.541235 1 C px 72 2.335044 3 N s 14 -2.224000 1 C s Vector 154 Occ=0.000000D+00 E= 3.174647D+00 MO Center= -4.1D-01, 2.0D+00, -2.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.811982 5 O s 99 -3.915689 4 C py 155 -3.148588 6 N s 143 -2.786720 5 O dyy 140 -2.717668 5 O dxx 145 -2.717869 5 O dzz 14 2.153733 1 C s 43 -2.160911 2 O s 122 -1.974917 5 O s 130 -1.954298 5 O s Vector 155 Occ=0.000000D+00 E= 3.234387D+00 MO Center= -8.1D-01, -1.3D+00, 4.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.647245 2 O s 126 -5.593524 5 O s 184 -3.598657 7 N s 12 3.082936 1 C py 43 -2.814600 2 O s 53 -2.430018 2 O dxx 56 -2.354460 2 O dyy 58 -2.299323 2 O dzz 188 2.262667 7 N s 99 1.930350 4 C py Vector 156 Occ=0.000000D+00 E= 3.248553D+00 MO Center= -1.7D-01, -2.2D-01, 3.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.678834 2 O s 20 -1.488848 1 C dxz 126 -1.165638 5 O s 26 0.937938 1 C dxz 184 -0.871568 7 N s 99 0.843765 4 C py 107 0.794829 4 C dxz 109 0.720465 4 C dyz 155 0.694520 6 N s 43 -0.633659 2 O s Vector 157 Occ=0.000000D+00 E= 3.270538D+00 MO Center= -2.3D-01, 1.2D-01, -5.5D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.478883 2 O s 184 -2.077936 7 N s 99 1.458735 4 C py 72 1.443748 3 N s 155 1.446617 6 N s 69 1.383426 3 N px 126 -1.306368 5 O s 22 -1.288829 1 C dyz 114 -1.222897 4 C dyy 157 -1.076287 6 N py Vector 158 Occ=0.000000D+00 E= 3.293157D+00 MO Center= -1.3D-01, 4.3D-01, -2.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.150328 7 N s 72 -4.172896 3 N s 99 -4.140362 4 C py 39 -3.990005 2 O s 69 -3.625325 3 N px 155 -3.639821 6 N s 68 -3.342295 3 N s 114 3.088850 4 C dyy 126 3.090125 5 O s 156 2.971912 6 N px Vector 159 Occ=0.000000D+00 E= 3.322359D+00 MO Center= -2.1D-01, 2.9D-01, -3.3D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.402636 7 N s 99 -1.679284 4 C py 155 -1.569703 6 N s 72 -1.341421 3 N s 126 1.320745 5 O s 39 -1.283146 2 O s 157 1.251968 6 N py 68 -1.227962 3 N s 107 1.222980 4 C dxz 156 1.181443 6 N px Vector 160 Occ=0.000000D+00 E= 3.398016D+00 MO Center= -2.6D-01, 4.8D-01, -4.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.564101 4 C s 68 -4.046478 3 N s 155 -3.433559 6 N s 99 -3.310437 4 C py 184 3.161925 7 N s 10 -2.157063 1 C s 11 -2.079878 1 C px 159 -1.641622 6 N s 130 1.579626 5 O s 95 1.477500 4 C py Vector 161 Occ=0.000000D+00 E= 3.435323D+00 MO Center= -1.7D-01, 4.3D-01, -3.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.510821 4 C dyz 115 -1.309316 4 C dyz 22 1.078390 1 C dyz 28 -1.079770 1 C dyz 26 -0.772775 1 C dxz 20 0.606860 1 C dxz 113 0.326654 4 C dxz 107 -0.318435 4 C dxz 42 -0.313618 2 O pz 10 -0.308978 1 C s Vector 162 Occ=0.000000D+00 E= 3.450654D+00 MO Center= -7.8D-02, 5.2D-02, 1.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.597508 7 N s 10 -3.719422 1 C s 155 -3.714873 6 N s 126 3.585477 5 O s 11 -1.978556 1 C px 98 1.892133 4 C px 114 -1.876195 4 C dyy 159 1.872246 6 N s 99 -1.772363 4 C py 68 1.700465 3 N s Vector 163 Occ=0.000000D+00 E= 3.465043D+00 MO Center= -3.1D-01, 1.5D-01, -2.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.065174 4 C s 10 2.901591 1 C s 155 -2.843442 6 N s 156 2.504255 6 N px 39 1.975879 2 O s 225 -1.872107 10 H s 12 1.592621 1 C py 112 -1.571634 4 C dxy 72 -1.491562 3 N s 98 1.369077 4 C px Vector 164 Occ=0.000000D+00 E= 3.529092D+00 MO Center= -2.4D-01, 3.8D-01, -3.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.739848 3 N s 97 -2.772950 4 C s 69 2.335494 3 N px 112 -2.341567 4 C dxy 99 2.230344 4 C py 94 2.125565 4 C px 98 1.917491 4 C px 70 1.767330 3 N py 27 -1.631445 1 C dyy 72 1.389213 3 N s Vector 165 Occ=0.000000D+00 E= 3.572830D+00 MO Center= -1.6D-02, 1.6D-01, 1.6D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.171639 3 N s 155 4.104278 6 N s 69 3.530437 3 N px 68 3.051763 3 N s 215 2.985465 9 H s 126 -2.828399 5 O s 10 -2.784185 1 C s 99 2.668742 4 C py 112 -2.227014 4 C dxy 184 -2.130832 7 N s Vector 166 Occ=0.000000D+00 E= 3.623073D+00 MO Center= -1.7D-01, -3.7D-01, 4.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.563790 1 C s 97 -3.203370 4 C s 70 2.973293 3 N py 99 2.174754 4 C py 215 1.958201 9 H s 184 1.658977 7 N s 7 -1.629850 1 C px 69 1.544418 3 N px 12 1.510147 1 C py 29 -1.443607 1 C dzz Vector 167 Occ=0.000000D+00 E= 3.666924D+00 MO Center= 1.3D-01, -9.8D-02, 6.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.812384 2 O s 184 -4.593210 7 N s 159 3.959504 6 N s 10 3.595679 1 C s 188 -3.456973 7 N s 126 -3.293768 5 O s 155 3.122389 6 N s 25 -3.096790 1 C dxy 12 2.967395 1 C py 185 2.160533 7 N px Vector 168 Occ=0.000000D+00 E= 3.682600D+00 MO Center= 9.2D-02, 1.3D-01, 2.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.374909 1 C s 184 -4.008067 7 N s 159 3.393345 6 N s 188 -3.075277 7 N s 126 -2.971752 5 O s 39 2.630206 2 O s 155 2.390008 6 N s 12 2.298852 1 C py 215 -1.874181 9 H s 25 -1.834459 1 C dxy Vector 169 Occ=0.000000D+00 E= 3.709260D+00 MO Center= -1.9D-01, -7.1D-02, 7.0D-04, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.869249 2 O s 10 -2.445065 1 C s 8 2.235947 1 C py 25 -2.114483 1 C dxy 97 -2.030911 4 C s 68 -1.741824 3 N s 184 -1.588168 7 N s 215 1.535784 9 H s 126 1.417743 5 O s 85 -1.381768 3 N dyy Vector 170 Occ=0.000000D+00 E= 3.788872D+00 MO Center= -2.3D-01, -2.4D+00, 2.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 1.172234 8 H pz 213 -0.691530 8 H pz 26 0.612523 1 C dxz 69 -0.461951 3 N px 68 -0.458918 3 N s 10 0.383135 1 C s 97 0.381284 4 C s 126 0.316560 5 O s 99 -0.314557 4 C py 184 -0.306226 7 N s Vector 171 Occ=0.000000D+00 E= 3.794431D+00 MO Center= -6.0D-01, 1.5D-01, -5.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.941938 3 N s 10 -0.849110 1 C s 220 0.804675 9 H pz 115 0.774913 4 C dyz 69 0.704461 3 N px 67 0.684318 3 N pz 12 -0.640838 1 C py 99 0.575434 4 C py 154 0.577972 6 N pz 84 0.568357 3 N dxz Vector 172 Occ=0.000000D+00 E= 3.836204D+00 MO Center= -1.1D-01, 3.7D-02, 4.9D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.428539 3 N s 97 -5.787530 4 C s 99 5.468623 4 C py 155 4.971245 6 N s 69 4.768699 3 N px 126 -4.552547 5 O s 10 -4.143540 1 C s 72 3.855706 3 N s 156 -3.036503 6 N px 12 -2.577095 1 C py Vector 173 Occ=0.000000D+00 E= 3.934990D+00 MO Center= 3.1D-01, 3.6D-01, 2.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.893182 7 N s 97 2.901058 4 C s 39 -2.647061 2 O s 10 -2.391270 1 C s 188 2.210047 7 N s 12 -2.113218 1 C py 111 -1.918826 4 C dxx 226 -1.738062 10 H s 11 -1.725685 1 C px 93 -1.697621 4 C s Vector 174 Occ=0.000000D+00 E= 3.959711D+00 MO Center= 1.0D+00, -2.7D-02, 1.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.577282 4 C s 184 1.271184 7 N s 99 -1.121516 4 C py 183 -1.085190 7 N pz 155 -1.027034 6 N s 156 0.917916 6 N px 126 0.877007 5 O s 179 0.861616 7 N pz 157 0.845152 6 N py 225 -0.743071 10 H s Vector 175 Occ=0.000000D+00 E= 4.057830D+00 MO Center= -8.5D-01, 6.6D-02, -8.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.265128 3 N pz 67 1.196608 3 N pz 63 -0.937270 3 N pz 220 -0.681603 9 H pz 183 0.632273 7 N pz 223 0.506914 9 H pz 13 0.502577 1 C pz 187 -0.493637 7 N pz 179 -0.484044 7 N pz 115 -0.372857 4 C dyz Vector 176 Occ=0.000000D+00 E= 4.059117D+00 MO Center= -3.4D-01, -1.1D+00, 9.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.358419 3 N s 155 2.511589 6 N s 184 -2.496128 7 N s 12 -2.257922 1 C py 70 -2.033599 3 N py 99 2.017996 4 C py 39 -1.959132 2 O s 11 1.942255 1 C px 69 1.762916 3 N px 188 -1.552990 7 N s Vector 177 Occ=0.000000D+00 E= 4.079648D+00 MO Center= 1.4D-01, -7.1D-01, 1.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.868920 1 C dxy 184 1.821963 7 N s 226 -1.634512 10 H s 39 -1.616789 2 O s 68 -1.493583 3 N s 156 1.410076 6 N px 155 -1.377145 6 N s 10 1.265059 1 C s 216 1.161769 9 H s 160 1.098519 6 N px Vector 178 Occ=0.000000D+00 E= 4.103600D+00 MO Center= 7.3D-01, 1.6D-01, 1.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.485711 3 N s 155 1.240816 6 N s 158 -1.152770 6 N pz 154 1.095296 6 N pz 97 -0.972476 4 C s 99 0.951248 4 C py 156 -0.919374 6 N px 150 -0.839211 6 N pz 183 -0.831309 7 N pz 12 -0.669322 1 C py Vector 179 Occ=0.000000D+00 E= 4.137971D+00 MO Center= 4.0D-01, 3.7D-01, 3.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.818280 7 N s 157 2.796559 6 N py 98 -2.431663 4 C px 39 -2.415483 2 O s 12 -2.211554 1 C py 70 -1.767869 3 N py 25 1.715883 1 C dxy 156 -1.545346 6 N px 186 1.496038 7 N py 159 1.415207 6 N s Vector 180 Occ=0.000000D+00 E= 4.194689D+00 MO Center= -6.0D-01, -1.1D+00, 5.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.671094 7 N s 99 3.606916 4 C py 68 3.457696 3 N s 155 3.152105 6 N s 159 2.922005 6 N s 126 -2.723264 5 O s 188 -2.610758 7 N s 97 -2.564652 4 C s 10 1.828103 1 C s 72 1.653994 3 N s Vector 181 Occ=0.000000D+00 E= 4.225956D+00 MO Center= 4.7D-01, 1.6D-01, 7.6D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.513391 6 N s 68 2.751928 3 N s 184 2.293438 7 N s 159 -2.110680 6 N s 93 -2.091569 4 C s 111 -1.949235 4 C dxx 114 -1.923108 4 C dyy 101 1.886690 4 C s 69 1.716951 3 N px 156 -1.719658 6 N px Vector 182 Occ=0.000000D+00 E= 4.332681D+00 MO Center= 4.8D-01, 2.9D-01, 6.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.904170 3 N s 97 -5.546665 4 C s 69 4.214003 3 N px 155 3.669049 6 N s 156 -3.117671 6 N px 99 2.974762 4 C py 10 -2.480838 1 C s 114 -2.345030 4 C dyy 12 -1.978874 1 C py 216 1.816055 9 H s Vector 183 Occ=0.000000D+00 E= 4.347337D+00 MO Center= -9.4D-01, -7.3D-01, -1.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.976577 1 C px 39 2.600125 2 O s 70 -2.611590 3 N py 184 -2.441520 7 N s 114 2.285333 4 C dyy 97 2.056372 4 C s 156 1.704259 6 N px 14 -1.377162 1 C s 74 -1.324058 3 N py 206 -1.324022 8 H s Vector 184 Occ=0.000000D+00 E= 4.867616D+00 MO Center= 7.7D-02, 3.2D-02, 4.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.327412 3 N dyz 167 0.982228 6 N dyz 86 -0.890518 3 N dyz 173 -0.819523 6 N dyz 196 0.808083 7 N dyz 202 -0.712406 7 N dyz 194 0.647211 7 N dxz 200 -0.426940 7 N dxz 184 0.242060 7 N s 13 -0.222292 1 C pz Vector 185 Occ=0.000000D+00 E= 4.899361D+00 MO Center= 1.0D+00, 8.2D-02, 1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.185765 6 N dxz 194 1.059012 7 N dxz 167 -0.948068 6 N dyz 171 -0.868013 6 N dxz 200 -0.717361 7 N dxz 173 0.628971 6 N dyz 196 0.574325 7 N dyz 26 -0.455586 1 C dxz 184 -0.382295 7 N s 187 0.355360 7 N pz Vector 186 Occ=0.000000D+00 E= 4.914918D+00 MO Center= 6.4D-01, -5.8D-01, 1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.818191 7 N s 6 -3.241527 1 C s 24 -2.641173 1 C dxx 27 -2.132124 1 C dyy 185 -2.062266 7 N px 181 -1.951241 7 N px 7 -1.746323 1 C px 68 -1.719553 3 N s 198 1.713654 7 N dxx 11 -1.537237 1 C px Vector 187 Occ=0.000000D+00 E= 4.950074D+00 MO Center= 6.9D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.615321 7 N dyz 202 -1.217897 7 N dyz 194 -0.807605 7 N dxz 80 -0.611956 3 N dyz 200 0.593558 7 N dxz 28 0.555554 1 C dyz 86 0.542273 3 N dyz 187 -0.464988 7 N pz 158 0.451035 6 N pz 78 -0.367994 3 N dxz Vector 188 Occ=0.000000D+00 E= 4.981183D+00 MO Center= -1.1D-02, 7.6D-02, 2.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.437597 1 C s 97 -3.319277 4 C s 155 2.667668 6 N s 184 -2.435768 7 N s 93 1.698157 4 C s 66 -1.431302 3 N py 95 -1.348557 4 C py 39 -1.279087 2 O s 83 -1.249183 3 N dxy 186 -1.198227 7 N py Vector 189 Occ=0.000000D+00 E= 4.992979D+00 MO Center= 3.5D-01, 3.6D-01, 5.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 1.329228 6 N dyz 173 -1.082019 6 N dyz 80 -1.064262 3 N dyz 86 0.914226 3 N dyz 10 0.790018 1 C s 165 0.706352 6 N dxz 26 -0.636954 1 C dxz 171 -0.600479 6 N dxz 115 0.568160 4 C dyz 194 0.483245 7 N dxz Vector 190 Occ=0.000000D+00 E= 5.025615D+00 MO Center= -7.9D-01, 4.9D-02, -6.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.614636 3 N dxz 84 -1.462793 3 N dxz 28 0.652142 1 C dyz 115 -0.570264 4 C dyz 80 -0.557567 3 N dyz 86 0.512339 3 N dyz 38 -0.461203 2 O pz 42 0.436885 2 O pz 129 0.409591 5 O pz 34 0.383321 2 O pz Vector 191 Occ=0.000000D+00 E= 5.071804D+00 MO Center= 5.9D-01, 3.7D-02, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.326276 6 N dxz 171 -1.250080 6 N dxz 194 -1.083059 7 N dxz 200 1.085720 7 N dxz 26 0.751309 1 C dxz 78 0.636558 3 N dxz 80 0.563011 3 N dyz 84 -0.523728 3 N dxz 86 -0.518563 3 N dyz 187 -0.369863 7 N pz Vector 192 Occ=0.000000D+00 E= 5.088092D+00 MO Center= 1.4D-01, 5.2D-01, 3.4D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.334356 3 N s 184 3.588179 7 N s 188 -2.499210 7 N s 97 -2.430248 4 C s 159 2.259135 6 N s 157 2.197743 6 N py 10 -2.131301 1 C s 186 1.840868 7 N py 155 -1.741044 6 N s 126 1.444537 5 O s Vector 193 Occ=0.000000D+00 E= 5.115948D+00 MO Center= -3.1D-02, 4.1D-01, -9.7D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.285185 7 N s 10 3.121135 1 C s 155 -1.919827 6 N s 215 1.751741 9 H s 97 1.275178 4 C s 65 1.256339 3 N px 25 1.149063 1 C dxy 82 -1.037868 3 N dxx 98 0.961910 4 C px 6 -0.873318 1 C s Vector 194 Occ=0.000000D+00 E= 5.120303D+00 MO Center= -8.8D-01, -1.8D+00, 8.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.424537 2 O pz 34 -1.156446 2 O pz 42 -0.910180 2 O pz 78 0.722038 3 N dxz 84 -0.723722 3 N dxz 46 0.447364 2 O pz 17 -0.412451 1 C pz 13 0.287096 1 C pz 28 0.269865 1 C dyz 71 -0.265540 3 N pz Vector 195 Occ=0.000000D+00 E= 5.154478D+00 MO Center= 6.6D-01, 9.3D-02, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.505435 3 N s 170 2.187335 6 N dxy 157 -2.011963 6 N py 155 -1.935288 6 N s 101 -1.754558 4 C s 126 -1.746160 5 O s 14 1.667029 1 C s 39 1.542395 2 O s 98 1.540388 4 C px 93 1.387166 4 C s Vector 196 Occ=0.000000D+00 E= 5.188118D+00 MO Center= -2.7D-01, 2.1D+00, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 1.468308 5 O pz 121 -1.187042 5 O pz 129 -0.862014 5 O pz 171 0.515676 6 N dxz 133 0.504997 5 O pz 104 -0.481787 4 C pz 165 -0.422574 6 N dxz 84 -0.389271 3 N dxz 115 -0.329975 4 C dyz 78 0.326941 3 N dxz Vector 197 Occ=0.000000D+00 E= 5.229490D+00 MO Center= 2.1D-01, 2.0D-02, 6.1D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.698771 7 N s 68 2.215129 3 N s 12 -1.938695 1 C py 126 1.940096 5 O s 170 -1.939987 6 N dxy 185 -1.852435 7 N px 199 -1.549206 7 N dxy 83 -1.509040 3 N dxy 11 -1.443341 1 C px 6 -1.394715 1 C s Vector 198 Occ=0.000000D+00 E= 5.277357D+00 MO Center= 7.2D-01, -2.0D-01, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.006487 6 N s 184 -5.789261 7 N s 186 -2.469940 7 N py 39 2.004049 2 O s 159 -1.964428 6 N s 12 1.941334 1 C py 11 1.650219 1 C px 199 1.590716 7 N dxy 193 -1.321367 7 N dxy 99 1.276753 4 C py Vector 199 Occ=0.000000D+00 E= 5.304957D+00 MO Center= -4.1D-01, -4.1D-02, -1.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 -3.547000 6 N s 188 3.411598 7 N s 101 3.346629 4 C s 83 3.004668 3 N dxy 68 2.982336 3 N s 155 2.970342 6 N s 14 -2.897165 1 C s 99 2.286819 4 C py 93 -1.962455 4 C s 97 1.697319 4 C s Vector 200 Occ=0.000000D+00 E= 5.330723D+00 MO Center= 4.9D-01, 2.2D-01, 8.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.104041 6 N s 184 -2.060800 7 N s 99 1.743713 4 C py 126 -1.379158 5 O s 156 -1.194406 6 N px 159 1.173965 6 N s 98 -0.999112 4 C px 112 0.978155 4 C dxy 170 -0.944390 6 N dxy 130 -0.938553 5 O s Vector 201 Occ=0.000000D+00 E= 5.393185D+00 MO Center= -3.5D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.184215 1 C s 188 -2.129422 7 N s 159 1.671310 6 N s 216 -1.380080 9 H s 14 1.326356 1 C s 73 -1.302398 3 N px 24 -1.203782 1 C dxx 6 -1.188145 1 C s 160 -1.169409 6 N px 85 1.139433 3 N dyy Vector 202 Occ=0.000000D+00 E= 5.595252D+00 MO Center= 7.9D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.535799 7 N s 155 -3.778103 6 N s 159 2.976219 6 N s 25 2.672507 1 C dxy 188 -2.654696 7 N s 180 -1.901414 7 N s 97 -1.767897 4 C s 101 -1.716263 4 C s 225 1.690898 10 H s 203 -1.463329 7 N dzz Vector 203 Occ=0.000000D+00 E= 5.765571D+00 MO Center= 3.2D-02, 4.3D-01, -4.0D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.934407 7 N s 159 -2.617871 6 N s 112 -2.537911 4 C dxy 72 2.473351 3 N s 215 2.410690 9 H s 152 1.786778 6 N px 65 1.771451 3 N px 225 -1.724693 10 H s 69 1.536092 3 N px 98 1.445265 4 C px Vector 204 Occ=0.000000D+00 E= 5.797345D+00 MO Center= 3.9D-01, 2.6D-01, 5.8D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.493877 4 C s 114 -1.471273 4 C dyy 159 -1.443248 6 N s 156 1.357317 6 N px 126 1.337692 5 O s 170 1.307365 6 N dxy 153 -1.212061 6 N py 112 -1.189912 4 C dxy 99 -1.161653 4 C py 98 1.135850 4 C px Vector 205 Occ=0.000000D+00 E= 5.811798D+00 MO Center= -4.6D-01, -1.1D+00, 7.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.088701 3 N s 97 -1.921160 4 C s 184 1.834430 7 N s 12 -1.822209 1 C py 69 1.774237 3 N px 112 -1.686611 4 C dxy 10 -1.648385 1 C s 36 1.476880 2 O px 72 1.332018 3 N s 25 -1.255870 1 C dxy Vector 206 Occ=0.000000D+00 E= 5.971623D+00 MO Center= -1.8D-01, -6.4D-01, 7.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.588386 6 N s 27 -2.185722 1 C dyy 68 1.858416 3 N s 7 1.610193 1 C px 72 1.425369 3 N s 69 1.414006 3 N px 114 -1.412527 4 C dyy 11 1.365432 1 C px 112 1.348752 4 C dxy 170 1.341277 6 N dxy Vector 207 Occ=0.000000D+00 E= 6.023697D+00 MO Center= -8.3D-02, 3.1D-01, 2.7D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.825856 3 N s 215 -3.659071 9 H s 225 3.132044 10 H s 155 -2.553478 6 N s 82 2.239566 3 N dxx 159 1.972285 6 N s 170 -1.861076 6 N dxy 72 -1.843705 3 N s 156 -1.764025 6 N px 184 -1.741489 7 N s Vector 208 Occ=0.000000D+00 E= 6.294648D+00 MO Center= -5.9D-01, -1.4D+00, 8.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.470435 1 C dxy 37 -1.983297 2 O py 8 -1.536244 1 C py 27 1.393582 1 C dyy 54 -1.365830 2 O dxy 93 1.298366 4 C s 155 -1.253278 6 N s 7 -1.230604 1 C px 101 -1.198199 4 C s 33 1.124405 2 O py Vector 209 Occ=0.000000D+00 E= 6.598688D+00 MO Center= -3.0D-01, 1.6D+00, -1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 3.504100 4 C dyy 95 2.852767 4 C py 124 2.355407 5 O py 93 2.041648 4 C s 25 -1.859089 1 C dxy 143 -1.683425 5 O dyy 155 -1.667712 6 N s 126 -1.637609 5 O s 112 -1.510561 4 C dxy 128 1.478238 5 O py Vector 210 Occ=0.000000D+00 E= 6.819661D+00 MO Center= -3.5D-01, 2.3D+00, -2.4D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 1.839830 5 O dxz 142 -0.959450 5 O dxz 113 0.480677 4 C dxz 138 0.411091 5 O dyz 134 -0.240925 5 O dxx 49 0.220577 2 O dxz 144 -0.215884 5 O dyz 139 0.200832 5 O dzz 51 -0.188271 2 O dyz 86 0.185390 3 N dyz Vector 211 Occ=0.000000D+00 E= 6.873337D+00 MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 1.753494 2 O dxz 55 -1.060501 2 O dxz 51 -0.678382 2 O dyz 57 0.423143 2 O dyz 26 0.360647 1 C dxz 28 -0.305588 1 C dyz 136 -0.293509 5 O dxz 52 0.288930 2 O dzz 48 0.255237 2 O dxy 213 0.238223 8 H pz Vector 212 Occ=0.000000D+00 E= 6.886896D+00 MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 1.456336 4 C dyy 126 -1.022051 5 O s 134 -0.933378 5 O dxx 95 0.897954 4 C py 112 -0.879110 4 C dxy 139 0.872220 5 O dzz 93 0.694425 4 C s 159 0.674500 6 N s 99 0.669733 4 C py 124 0.670772 5 O py Vector 213 Occ=0.000000D+00 E= 6.940181D+00 MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.805050 2 O dyz 57 -1.216369 2 O dyz 49 0.754955 2 O dxz 28 -0.624169 1 C dyz 55 -0.498386 2 O dxz 26 -0.440567 1 C dxz 42 -0.337572 2 O pz 84 0.283659 3 N dxz 138 -0.260542 5 O dyz 50 0.166310 2 O dyy Vector 214 Occ=0.000000D+00 E= 7.061663D+00 MO Center= -3.4D-01, 2.3D+00, -2.4D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.901715 5 O dyz 144 -1.413027 5 O dyz 115 -0.999117 4 C dyz 129 0.529052 5 O pz 136 -0.324810 5 O dxz 135 -0.295858 5 O dxy 51 0.290921 2 O dyz 171 0.268041 6 N dxz 142 0.243188 5 O dxz 139 -0.240380 5 O dzz Vector 215 Occ=0.000000D+00 E= 7.192293D+00 MO Center= -8.9D-01, -1.9D+00, 1.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.510144 2 O s 40 1.879897 2 O px 27 -1.648483 1 C dyy 205 -1.573661 8 H s 184 1.553338 7 N s 159 -1.091815 6 N s 47 -1.061239 2 O dxx 25 1.023051 1 C dxy 6 -1.016844 1 C s 58 -0.953293 2 O dzz Vector 216 Occ=0.000000D+00 E= 7.282653D+00 MO Center= -3.4D-01, 2.3D+00, -2.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.524458 4 C dxy 135 -1.633899 5 O dxy 141 1.551165 5 O dxy 126 1.488293 5 O s 111 -0.991165 4 C dxx 128 -0.884639 5 O py 127 -0.866630 5 O px 151 0.721477 6 N s 68 0.671721 3 N s 72 -0.669534 3 N s Vector 217 Occ=0.000000D+00 E= 7.288709D+00 MO Center= -5.5D-01, 7.1D-01, -1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.416026 5 O s 114 -1.968645 4 C dyy 128 -1.919635 5 O py 159 -1.918525 6 N s 99 -1.798154 4 C py 184 1.560598 7 N s 39 1.437767 2 O s 111 -1.399416 4 C dxx 101 1.365247 4 C s 93 -1.183061 4 C s Vector 218 Occ=0.000000D+00 E= 7.358374D+00 MO Center= -7.2D-01, -7.4D-01, 7.1D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.286441 2 O s 126 -5.120969 5 O s 12 2.829009 1 C py 99 2.478267 4 C py 114 2.270798 4 C dyy 128 2.151567 5 O py 24 -1.779203 1 C dxx 6 -1.684526 1 C s 184 -1.536021 7 N s 41 1.523233 2 O py Vector 219 Occ=0.000000D+00 E= 7.455531D+00 MO Center= -9.2D-01, -1.9D+00, 9.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 3.106775 7 N s 159 -2.571053 6 N s 101 2.450201 4 C s 41 -2.428405 2 O py 54 -2.301789 2 O dxy 126 2.291432 5 O s 11 -2.154875 1 C px 14 -2.134387 1 C s 48 2.017677 2 O dxy 184 1.918836 7 N s Vector 220 Occ=0.000000D+00 E= 8.785058D+00 MO Center= -2.7D-01, -7.0D-01, 6.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.110522 1 C s 6 5.448995 1 C s 97 4.040146 4 C s 18 -3.021255 1 C dxx 23 -3.021483 1 C dzz 21 -2.985592 1 C dyy 24 -2.908067 1 C dxx 27 -2.869913 1 C dyy 29 -2.848074 1 C dzz 93 2.072061 4 C s Vector 221 Occ=0.000000D+00 E= 8.865341D+00 MO Center= -1.3D-01, 1.0D+00, -8.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.844019 4 C s 93 5.342170 4 C s 159 -3.627396 6 N s 188 3.202003 7 N s 114 -3.163990 4 C dyy 108 -3.000633 4 C dyy 110 -2.960715 4 C dzz 105 -2.930216 4 C dxx 116 -2.791220 4 C dzz 111 -2.743880 4 C dxx Vector 222 Occ=0.000000D+00 E= 1.273192D+01 MO Center= 1.0D+00, -2.2D-01, 1.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.206236 7 N s 155 -5.966241 6 N s 188 -5.053975 7 N s 180 4.930397 7 N s 159 4.488649 6 N s 151 -3.824844 6 N s 14 2.716596 1 C s 197 -2.511070 7 N dzz 192 -2.497411 7 N dxx 195 -2.438647 7 N dyy Vector 223 Occ=0.000000D+00 E= 1.282097D+01 MO Center= -9.8D-01, 1.7D-01, -1.0D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.739474 3 N s 64 6.414352 3 N s 81 -3.280040 3 N dzz 79 -3.234572 3 N dyy 76 -3.206939 3 N dxx 82 -3.058609 3 N dxx 85 -2.970283 3 N dyy 87 -2.829738 3 N dzz 72 -2.000400 3 N s 60 -1.886437 3 N s Vector 224 Occ=0.000000D+00 E= 1.288416D+01 MO Center= 1.0D+00, 3.6D-02, 1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.349605 6 N s 151 5.220836 6 N s 180 4.604257 7 N s 184 3.946440 7 N s 166 -2.554684 6 N dyy 168 -2.510938 6 N dzz 163 -2.469756 6 N dxx 172 -2.189143 6 N dyy 195 -2.132740 7 N dyy 169 -2.119019 6 N dxx Vector 225 Occ=0.000000D+00 E= 1.767943D+01 MO Center= -8.0D-01, -1.1D+00, 3.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 6.742395 2 O s 39 5.645999 2 O s 122 3.747981 5 O s 126 3.214384 5 O s 47 -2.918610 2 O dxx 52 -2.925601 2 O dzz 50 -2.909566 2 O dyy 43 -2.469713 2 O s 56 -2.468720 2 O dyy 53 -2.432350 2 O dxx Vector 226 Occ=0.000000D+00 E= 1.776024D+01 MO Center= -4.8D-01, 1.4D+00, -1.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.612116 5 O s 122 6.479650 5 O s 39 -4.053577 2 O s 35 -3.586167 2 O s 99 -2.988544 4 C py 137 -2.932803 5 O dyy 134 -2.911231 5 O dxx 139 -2.918003 5 O dzz 155 -2.669929 6 N s 140 -2.616390 5 O dxx Vector 227 Occ=0.000000D+00 E= 3.578786D+01 MO Center= -1.0D-01, 1.2D+00, -9.2D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.533006 4 C s 93 5.135362 4 C s 89 -4.547753 4 C s 159 -3.987839 6 N s 111 -3.389885 4 C dxx 116 -3.384755 4 C dzz 114 -3.277378 4 C dyy 188 3.174099 7 N s 110 -2.866064 4 C dzz 105 -2.772394 4 C dxx Vector 228 Occ=0.000000D+00 E= 3.588410D+01 MO Center= -2.9D-01, -9.1D-01, 8.2D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.896760 1 C s 6 5.307832 1 C s 2 -4.559275 1 C s 29 -3.350831 1 C dzz 27 -3.260728 1 C dyy 24 -3.189228 1 C dxx 97 3.126455 4 C s 23 -2.877316 1 C dzz 18 -2.755755 1 C dxx 21 -2.742929 1 C dyy Vector 229 Occ=0.000000D+00 E= 5.025081D+01 MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.946031 7 N s 180 4.262948 7 N s 188 -3.750891 7 N s 176 -3.549858 7 N s 68 3.300799 3 N s 155 3.114327 6 N s 151 2.567516 6 N s 201 -2.209427 7 N dyy 203 -2.149140 7 N dzz 175 2.112980 7 N s Vector 230 Occ=0.000000D+00 E= 5.118368D+01 MO Center= 7.5D-01, 5.0D-02, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.269184 6 N s 184 -6.925254 7 N s 188 5.268522 7 N s 159 -4.885192 6 N s 68 3.991449 3 N s 147 -3.222172 6 N s 151 3.136743 6 N s 180 -2.745498 7 N s 176 2.658052 7 N s 14 -2.614261 1 C s Vector 231 Occ=0.000000D+00 E= 5.137282D+01 MO Center= -4.1D-01, 2.9D-01, -3.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.082536 3 N s 155 -4.484951 6 N s 64 4.101156 3 N s 159 4.048156 6 N s 60 -3.836111 3 N s 82 -2.911970 3 N dxx 72 -2.894468 3 N s 85 -2.725838 3 N dyy 151 -2.566293 6 N s 87 -2.544038 3 N dzz Vector 232 Occ=0.000000D+00 E= 6.706512D+01 MO Center= -5.5D-01, 8.2D-01, -1.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.008257 5 O s 122 4.112705 5 O s 118 -3.495706 5 O s 39 3.352756 2 O s 35 3.170586 2 O s 31 -2.576417 2 O s 117 2.187339 5 O s 140 -2.066620 5 O dxx 145 -2.062706 5 O dzz 143 -2.000948 5 O dyy Vector 233 Occ=0.000000D+00 E= 6.741744D+01 MO Center= -7.3D-01, -5.4D-01, -1.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.019890 2 O s 126 -5.609134 5 O s 35 4.126778 2 O s 31 -3.522628 2 O s 184 -3.087315 7 N s 122 -2.864106 5 O s 99 2.641187 4 C py 118 2.590672 5 O s 155 2.496539 6 N s 30 2.193298 2 O s center of mass -------------- x = -0.19997845 y = 0.11199492 z = 0.02476098 moments of inertia (a.u.) ------------------ 795.330776031877 -71.544164933584 -23.897804533202 -71.544164933584 249.677283343662 65.945268648453 -23.897804533202 65.945268648453 1026.258972837835 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000 1 1 0 0 -0.020411 5.176399 5.176399 -10.373210 1 0 1 0 -1.805014 -3.010690 -3.010690 4.216366 1 0 0 1 0.138487 -0.634243 -0.634243 1.406973 2 2 0 0 -24.873894 -80.611988 -80.611988 136.350082 2 1 1 0 2.718639 -18.002361 -18.002361 38.723361 2 1 0 1 0.266433 -6.341987 -6.341987 12.950406 2 0 2 0 -34.379418 -222.167074 -222.167074 409.954730 2 0 1 1 0.612277 17.305364 17.305364 -33.998451 2 0 0 2 -30.246371 -17.615022 -17.615022 4.983673 Task times cpu: 76.7s wall: 76.9s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-m06-2x-169853.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 26 is plotted max element 0.29031924607016768 Task times cpu: 1.9s wall: 1.9s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-m06-2x-169853.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 27 is plotted max element 5.56642249839373257E-002 Task times cpu: 1.8s wall: 1.9s 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: 1.27e+04 1.27e+04 3.52e+06 9.93e+04 1.53e+05 0 0 7.11e+04 number of processes/call 1.34e+00 4.49e+00 1.91e+00 0.00e+00 0.00e+00 bytes total: 1.33e+10 9.99e+08 2.95e+09 0.00e+00 0.00e+00 5.69e+05 bytes remote: 1.14e+10 8.06e+08 2.19e+09 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 1756728 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 55 current total bytes 0 0 maximum total bytes 80120 33194936 maximum total K-bytes 81 33195 maximum total M-bytes 1 34 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: 5360.0s wall: 5377.1s # MYMACHINENAME: Eric Bylaska - arrow6.emsl.pnl.gov :MYMACHINENAME