Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=35626 datafilename=mo_orbital_nwchemarrows.out-339282-2018-9-13-10:37:52 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 89239 ######################## # # NWChemJobId: 5b9a998749db981b6adde9b9 # # NWChem Input Generation (tnt_submit5) - The current time is Thu Sep 13 10:08:17 2018 # - adding tag homolumoresubmitjob:35626:homolumoresubmitjob osmiles:NC(=O)N:osmiles to input deck. # # - pubchem_synonyms = ['urea', 'carbamide', '57-13-6', 'Isourea', 'Carbonyldiamide', 'Ureophil', 'Carbonyldiamine', 'Carbamimidic acid', 'Pseudourea', 'Ureaphil', 'Urevert', 'Alphadrate', 'Aquadrate', 'Calmurid', 'Carbaderm', 'Keratinamin', 'Carbonyl di # # - queue_number = 89239 # - mformula = C1H4N2O1 # - name = /srv/arrows/Projects/Work/homolumo-35626.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = NC(=O)N # - csmiles = NC(=O)N # - InChI = InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) # - InChIKey = XSQUKJJJFZCRTK-UHFFFAOYSA-N # - pubchem_cid = 1176 # - pubchem_smiles = C(=O)(N)N # - pubchem_iupac = urea # - pubchem_synonym0 = urea # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = cb # - solvation_type = COSMO # - charge = 0 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # # O # # # # # | | # | | # | | # | | # | | # | | # | | # | | # | | # H | _| H # _/ \_ # \_ __/ \__ _/ # \_ __/ \_ _/ # \_ _/ \_ _/ # \ __/ \_ / # # N N # # # # # # | | # | | # | | # | | # | | # # # # H H # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:Shirky " #vtag= homolumoresubmitjob:35626:homolumoresubmitjob osmiles:NC(=O)N:osmiles echo start dft-b3lyp-C1H4N2O1-89239 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz N -1.318170 -0.052208 0.030052 C 0.062179 0.021541 0.110217 O 0.668485 -0.087244 1.158373 N 0.693551 0.229858 -1.104987 H -1.775537 0.024368 0.923497 H -1.779246 0.431883 -0.722452 H 0.236115 -0.095065 -1.940939 H 1.684595 0.056249 -1.074323 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) H library 6-311++G(2d,2p) N library 6-311++G(2d,2p) O library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 1 xc b3lyp iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.126000 2.096000 1.576000 2.126000 1.172000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-b3lyp-C1H4N2O1-89239.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 16 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-C1H4N2O1-89239.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 17 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 89239 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2015 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = we20961 program = /home/bylaska/bin/nwchem date = Thu Sep 13 10:29:03 2018 compiled = Sun_Mar_11_17:03:11_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = 29635 ga revision = N/A input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw prefix = dft-b3lyp-C1H4N2O1-89239. data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C1H4N2O1-89239.db status = startup nproc = 2 time left = -1s Memory information ------------------ heap = 62259194 doubles = 475.0 Mbytes stack = 62259199 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS 0 scratch = /home/bylaska/Projects/Work/RUNARROWS NWChem Input Module ------------------- swnc: cb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:Shirky ------------------------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 N 7.0000 -1.30924963 -0.08634172 0.04287937 2 C 6.0000 0.07109938 -0.01259272 0.12304437 3 O 8.0000 0.67740538 -0.12137772 1.17120038 4 N 7.0000 0.70247138 0.19572428 -1.09215963 5 H 1.0000 -1.76661663 -0.00976572 0.93632438 6 H 1.0000 -1.77032563 0.39774928 -0.70962463 7 H 1.0000 0.24503538 -0.12919872 -1.92811163 8 H 1.0000 1.69351538 0.02211528 -1.06149563 Atomic Mass ----------- N 14.003070 C 12.000000 O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 123.7194168884 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 -0.0000000000 -0.0000000000 XYZ format geometry ------------------- 8 geometry N -1.30924963 -0.08634172 0.04287937 C 0.07109938 -0.01259272 0.12304437 O 0.67740538 -0.12137772 1.17120038 N 0.70247138 0.19572428 -1.09215963 H -1.76661663 -0.00976572 0.93632438 H -1.77032563 0.39774928 -0.70962463 H 0.24503538 -0.12919872 -1.92811163 H 1.69351538 0.02211528 -1.06149563 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 N | 2.61659 | 1.38464 3 O | 2 C | 2.29745 | 1.21576 4 N | 2 C | 2.61763 | 1.38519 5 H | 1 N | 1.90224 | 1.00662 6 H | 1 N | 1.90215 | 1.00658 7 H | 4 N | 1.90257 | 1.00680 8 H | 4 N | 1.90220 | 1.00660 ------------------------------------------------------------------------------ number of included internuclear distances: 7 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 N | 5 H | 113.42 2 C | 1 N | 6 H | 118.31 5 H | 1 N | 6 H | 114.76 1 N | 2 C | 3 O | 122.84 1 N | 2 C | 4 N | 114.31 3 O | 2 C | 4 N | 122.85 2 C | 4 N | 7 H | 118.22 2 C | 4 N | 8 H | 113.33 7 H | 4 N | 8 H | 114.64 ------------------------------------------------------------------------------ number of included internuclear angles: 9 ============================================================================== Basis "ao basis" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.56324000E+03 0.001967 1 S 6.82024000E+02 0.015231 1 S 1.54973000E+02 0.076127 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 4 S 4.83456000E-01 1.000000 5 P 4.83456000E-01 1.000000 6 S 1.45585000E-01 1.000000 7 P 1.45585000E-01 1.000000 8 S 4.38000000E-02 1.000000 9 P 4.38000000E-02 1.000000 10 D 1.25200000E+00 1.000000 11 D 3.13000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 2 S 3.25840000E-01 1.000000 3 S 1.02741000E-01 1.000000 4 S 3.60000000E-02 1.000000 5 P 1.50000000E+00 1.000000 6 P 3.75000000E-01 1.000000 N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 6.29348000E+03 0.001970 1 S 9.49044000E+02 0.014961 1 S 2.18776000E+02 0.073501 1 S 6.36916000E+01 0.248937 1 S 1.88282000E+01 0.602460 1 S 2.72023000E+00 0.256202 2 S 3.06331000E+01 0.111906 2 S 7.02614000E+00 0.921666 2 S 2.11205000E+00 -0.002569 3 P 3.06331000E+01 0.038312 3 P 7.02614000E+00 0.237403 3 P 2.11205000E+00 0.817592 4 S 6.84009000E-01 1.000000 5 P 6.84009000E-01 1.000000 6 S 2.00878000E-01 1.000000 7 P 2.00878000E-01 1.000000 8 S 6.39000000E-02 1.000000 9 P 6.39000000E-02 1.000000 10 D 1.82600000E+00 1.000000 11 D 4.56500000E-01 1.000000 O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.58850000E+03 0.001895 1 S 1.29723000E+03 0.014386 1 S 2.99296000E+02 0.070732 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 4 S 9.05661000E-01 1.000000 5 P 9.05661000E-01 1.000000 6 S 2.55611000E-01 1.000000 7 P 2.55611000E-01 1.000000 8 S 8.45000000E-02 1.000000 9 P 8.45000000E-02 1.000000 10 D 2.58400000E+00 1.000000 11 D 6.46000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=b3lyp formula=C1H4N2O1 charge=0 mult=1 machinejob:Shirky Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 7.000 2.126 2 6.000 2.096 3 8.000 1.576 4 7.000 2.126 5 1.000 1.172 6 1.000 1.172 7 1.000 1.172 8 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -2.47412304 -0.16316219 0.08103027 2.126 2 0.13435834 -0.02379679 0.23252015 2.096 3 1.28011054 -0.22937063 2.21324779 1.576 4 1.32747841 0.36986526 -2.06388243 2.126 5 -3.33842135 -0.01845453 1.76939651 1.172 6 -3.34543034 0.75163715 -1.34099610 1.172 7 0.46304972 -0.24415018 -3.64360265 1.172 8 3.20028002 0.04179182 -2.00593587 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 88, 0 ) 0 2 ( 40, 0 ) 0 3 ( 65, 0 ) 0 4 ( 86, 0 ) 0 5 ( 20, 0 ) 0 6 ( 23, 0 ) 0 7 ( 20, 0 ) 0 8 ( 21, 0 ) 0 number of -cosmo- surface points = 363 molecular surface = 100.881 angstrom**2 molecular volume = 67.705 angstrom**3 G(cav/disp) = 1.364 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 8 No. of electrons : 32 Alpha electrons : 16 Beta electrons : 16 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: 156 number of shells: 68 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- N 0.65 49 13.0 434 C 0.70 49 12.0 434 O 0.60 49 12.0 434 H 0.35 45 14.0 434 Grid pruning is: on Number of quadrature shells: 376 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: -223.06211229 Non-variational initial energy ------------------------------ Total energy = -225.206168 1-e energy = -547.801477 2-e energy = 198.875892 HOMO = -0.345027 LUMO = 0.019821 Time after variat. SCF: 1.7 Time prior to 1st pass: 1.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62253442 Stack Space remaining (MW): 62.26 62258180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -225.2255363241 -3.49D+02 1.16D-02 1.57D+00 8.6 d= 0,ls=0.0,diis 2 -224.9320149766 2.94D-01 8.92D-03 4.53D+00 15.7 d= 0,ls=0.0,diis 3 -225.3390172491 -4.07D-01 1.62D-03 2.28D-01 22.7 d= 0,ls=0.0,diis 4 -225.3544714331 -1.55D-02 5.93D-04 5.14D-02 29.7 d= 0,ls=0.0,diis 5 -225.3592470872 -4.78D-03 1.25D-04 9.86D-04 36.9 Resetting Diis d= 0,ls=0.0,diis 6 -225.3593545739 -1.07D-04 1.75D-05 1.87D-05 44.2 d= 0,ls=0.0,diis 7 -225.3593561045 -1.53D-06 2.07D-05 4.36D-06 51.5 d= 0,ls=0.0,diis 8 -225.3593557213 3.83D-07 1.17D-05 8.55D-06 58.8 d= 0,ls=0.0,diis 9 -225.3593565680 -8.47D-07 1.78D-06 4.29D-07 66.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62251962 Stack Space remaining (MW): 62.26 62258180 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -225.3775323098 -1.82D-02 2.50D-03 1.13D-02 75.0 d= 0,ls=0.0,diis 2 -225.3801691474 -2.64D-03 3.93D-04 1.52D-02 84.0 d= 0,ls=0.0,diis 3 -225.3814642533 -1.30D-03 1.84D-04 1.87D-03 92.9 d= 0,ls=0.0,diis 4 -225.3816169577 -1.53D-04 5.37D-05 9.48D-05 101.9 d= 0,ls=0.0,diis 5 -225.3816255794 -8.62D-06 1.61D-05 2.34D-05 110.8 d= 0,ls=0.0,diis 6 -225.3816281538 -2.57D-06 2.34D-06 4.61D-07 119.7 d= 0,ls=0.0,diis 7 -225.3816281944 -4.06D-08 8.05D-07 7.77D-08 128.7 Total DFT energy = -225.381628194388 One electron energy = -551.851532102730 Coulomb energy = 231.803432209792 Exchange-Corr. energy = -29.391611290136 Nuclear repulsion energy = 123.719416888351 COSMO energy = 0.338666100336 Numeric. integr. density = 31.999997448893 Total iterative time = 127.0s COSMO solvation results ----------------------- gas phase energy = -225.359356567955 sol phase energy = -225.381628194388 (electrostatic) solvation energy = 0.022271626433 ( 13.98 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.911321D+01 MO Center= 6.8D-01, -1.2D-01, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552662 3 O s 60 0.463382 3 O s 68 0.037765 3 O s Vector 2 Occ=2.000000D+00 E=-1.433706D+01 MO Center= -1.3D+00, -8.6D-02, 4.2D-02, r^2= 2.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.558823 1 N s 2 0.457187 1 N s 10 0.042408 1 N s Vector 3 Occ=2.000000D+00 E=-1.433687D+01 MO Center= 7.0D-01, 2.0D-01, -1.1D+00, r^2= 2.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.558822 4 N s 89 0.457195 4 N s 97 0.042213 4 N s Vector 4 Occ=2.000000D+00 E=-1.031814D+01 MO Center= 7.1D-02, -1.3D-02, 1.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.565286 2 C s 31 0.453192 2 C s 39 0.074411 2 C s 35 0.029053 2 C s Vector 5 Occ=2.000000D+00 E=-1.073064D+00 MO Center= 3.8D-01, -6.8D-02, 6.5D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.425751 3 O s 68 0.275579 3 O s 35 0.261646 2 C s 60 -0.146447 3 O s 6 0.124500 1 N s 93 0.124227 4 N s 31 -0.110199 2 C s 39 0.107717 2 C s 59 -0.095178 3 O s 67 -0.091562 3 O pz Vector 6 Occ=2.000000D+00 E=-9.326915D-01 MO Center= -1.3D-01, 2.3D-02, -2.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.306428 1 N s 93 0.304968 4 N s 64 -0.251010 3 O s 68 -0.185652 3 O s 10 0.151485 1 N s 97 0.150802 4 N s 35 0.119114 2 C s 38 -0.115128 2 C pz 2 -0.106247 1 N s 89 -0.105738 4 N s Vector 7 Occ=2.000000D+00 E=-8.869477D-01 MO Center= -2.5D-01, 4.5D-02, -4.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.356459 1 N s 93 -0.357672 4 N s 10 0.182046 1 N s 97 -0.182384 4 N s 2 -0.124114 1 N s 89 0.124528 4 N s 36 -0.106083 2 C px 1 -0.081511 1 N s 88 0.081781 4 N s 32 -0.077484 2 C px Vector 8 Occ=2.000000D+00 E=-6.190190D-01 MO Center= -2.0D-01, 3.4D-02, -3.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.326786 2 C s 7 0.190309 1 N px 68 -0.160363 3 O s 39 0.148503 2 C s 96 0.147409 4 N pz 64 -0.135298 3 O s 3 0.131131 1 N px 94 -0.126362 4 N px 6 -0.107457 1 N s 93 -0.107546 4 N s Vector 9 Occ=2.000000D+00 E=-5.563752D-01 MO Center= -2.7D-01, 4.7D-02, -4.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.208570 4 N pz 36 0.178740 2 C px 7 -0.161409 1 N px 128 0.145471 6 H s 92 0.144611 4 N pz 138 -0.143240 7 H s 9 -0.125446 1 N pz 32 0.123696 2 C px 100 0.120716 4 N pz 3 -0.110824 1 N px Vector 10 Occ=2.000000D+00 E=-5.423399D-01 MO Center= -1.7D-01, 3.1D-02, -3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.201240 1 N pz 94 0.172234 4 N px 64 -0.162534 3 O s 5 0.143465 1 N pz 68 -0.141857 3 O s 138 -0.130603 7 H s 128 -0.128781 6 H s 90 0.123279 4 N px 118 0.123457 5 H s 148 0.122834 8 H s Vector 11 Occ=2.000000D+00 E=-4.716502D-01 MO Center= -2.1D-01, 3.8D-02, -3.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.239207 4 N px 9 -0.190432 1 N pz 118 -0.173830 5 H s 148 0.174414 8 H s 90 0.166951 4 N px 7 0.145042 1 N px 98 0.142358 4 N px 5 -0.133919 1 N pz 117 -0.129415 5 H s 147 0.129865 8 H s Vector 12 Occ=2.000000D+00 E=-4.513530D-01 MO Center= 4.7D-01, -8.3D-02, 8.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.275611 3 O pz 68 0.271001 3 O s 63 0.197416 3 O pz 71 0.192431 3 O pz 64 0.188642 3 O s 38 -0.182806 2 C pz 65 0.158684 3 O px 34 -0.129999 2 C pz 61 0.113679 3 O px 69 0.110744 3 O px Vector 13 Occ=2.000000D+00 E=-4.467116D-01 MO Center= 1.4D-01, -2.7D-02, 2.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.245312 2 C py 66 0.218921 3 O py 70 0.187860 3 O py 33 0.165881 2 C py 62 0.149761 3 O py 95 0.142093 4 N py 41 0.138876 2 C py 8 0.136855 1 N py 99 0.114298 4 N py 12 0.108619 1 N py Vector 14 Occ=2.000000D+00 E=-3.089480D-01 MO Center= 3.8D-01, -6.6D-02, 6.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.250280 3 O py 65 0.242684 3 O px 69 0.228510 3 O px 70 0.229255 3 O py 62 0.171888 3 O py 61 0.168760 3 O px 8 -0.128698 1 N py 95 -0.125216 4 N py 99 -0.116412 4 N py 67 -0.114212 3 O pz Vector 15 Occ=2.000000D+00 E=-2.897041D-01 MO Center= 2.3D-01, -6.9D-02, 5.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.249077 3 O px 69 0.236077 3 O px 66 -0.186363 3 O py 70 -0.173709 3 O py 61 0.172679 3 O px 8 0.161862 1 N py 67 -0.161987 3 O pz 71 -0.153076 3 O pz 12 0.144900 1 N py 95 0.143233 4 N py Vector 16 Occ=2.000000D+00 E=-2.889549D-01 MO Center= -2.4D-01, 7.0D-02, -5.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.299215 4 N py 99 -0.274819 4 N py 8 0.273392 1 N py 12 0.251693 1 N py 91 -0.203052 4 N py 4 0.185619 1 N py 97 -0.126199 4 N s 10 -0.121568 1 N s 103 -0.091180 4 N py 6 -0.086494 1 N s Vector 17 Occ=0.000000D+00 E=-1.103691D-02 MO Center= -4.0D-01, 6.8D-02, -6.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 0.571115 6 H s 140 0.560662 7 H s 120 0.533881 5 H s 150 0.523169 8 H s 72 -0.487210 3 O s 14 -0.477428 1 N s 101 -0.479758 4 N s 39 0.322394 2 C s 46 0.294385 2 C pz 44 0.178496 2 C px Vector 18 Occ=0.000000D+00 E= 1.286891D-02 MO Center= -2.0D-01, 3.2D-02, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.031720 5 H s 150 -1.029686 8 H s 44 0.818528 2 C px 140 -0.750456 7 H s 130 0.744586 6 H s 15 0.496703 1 N px 46 -0.469541 2 C pz 41 -0.439506 2 C py 104 -0.421365 4 N pz 37 -0.264961 2 C py Vector 19 Occ=0.000000D+00 E= 2.370363D-02 MO Center= -1.1D-02, -1.2D-04, 6.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 1.326821 5 H s 150 -1.303044 8 H s 41 0.504767 2 C py 44 0.407483 2 C px 102 0.368357 4 N px 17 -0.349557 1 N pz 37 0.264895 2 C py 46 -0.249294 2 C pz 70 -0.198383 3 O py 33 0.182779 2 C py Vector 20 Occ=0.000000D+00 E= 2.966535D-02 MO Center= -3.2D-01, 5.8D-02, -5.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.896056 2 C s 130 -1.392335 6 H s 140 -1.368186 7 H s 120 1.076233 5 H s 150 1.076522 8 H s 72 -0.796034 3 O s 17 -0.663048 1 N pz 39 0.614842 2 C s 101 -0.511654 4 N s 104 -0.513412 4 N pz Vector 21 Occ=0.000000D+00 E= 5.206787D-02 MO Center= -3.4D-01, 6.1D-02, -6.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 2.326037 6 H s 140 -2.332652 7 H s 120 -1.106733 5 H s 150 1.105146 8 H s 45 1.041708 2 C py 44 0.912050 2 C px 17 0.711927 1 N pz 102 -0.592164 4 N px 104 -0.538052 4 N pz 16 -0.510977 1 N py Vector 22 Occ=0.000000D+00 E= 5.808602D-02 MO Center= 3.3D-01, -8.8D-02, 5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.957008 2 C s 72 -2.651542 3 O s 120 -1.912219 5 H s 150 -1.888067 8 H s 39 1.159413 2 C s 46 1.046833 2 C pz 14 -0.648240 1 N s 101 -0.638600 4 N s 44 0.600109 2 C px 130 0.591938 6 H s Vector 23 Occ=0.000000D+00 E= 6.400053D-02 MO Center= -1.7D-02, 3.9D-02, -3.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.818016 2 C py 140 1.597077 7 H s 130 -1.588821 6 H s 150 -1.105239 8 H s 120 1.039114 5 H s 102 0.556867 4 N px 17 -0.466149 1 N pz 103 -0.407946 4 N py 15 0.382205 1 N px 16 -0.380130 1 N py Vector 24 Occ=0.000000D+00 E= 7.833078D-02 MO Center= -4.2D-02, 5.4D-03, -7.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.317111 2 C s 14 -4.753381 1 N s 101 -4.738160 4 N s 46 -4.402280 2 C pz 44 -2.552164 2 C px 140 -1.990775 7 H s 130 -1.969531 6 H s 72 1.176034 3 O s 102 1.113801 4 N px 15 -1.055837 1 N px Vector 25 Occ=0.000000D+00 E= 1.111116D-01 MO Center= 1.9D-01, -3.5D-02, 3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 6.824179 2 C px 14 5.897547 1 N s 101 -5.913096 4 N s 46 -3.884208 2 C pz 120 3.889773 5 H s 150 -3.892135 8 H s 130 -1.033430 6 H s 140 1.034104 7 H s 15 0.916535 1 N px 104 -0.764618 4 N pz Vector 26 Occ=0.000000D+00 E= 1.246194D-01 MO Center= -2.5D-01, 5.2D-02, -4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.450536 2 C s 101 -1.819035 4 N s 14 -1.773524 1 N s 43 1.550613 2 C s 16 -1.333270 1 N py 103 1.290579 4 N py 35 -0.599978 2 C s 129 0.570020 6 H s 139 0.563281 7 H s 46 -0.548535 2 C pz Vector 27 Occ=0.000000D+00 E= 1.339457D-01 MO Center= -5.8D-01, 1.4D-01, -8.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.039928 8 H s 39 2.015375 2 C s 129 -1.670593 6 H s 101 1.591805 4 N s 102 1.510001 4 N px 44 -1.356008 2 C px 119 -1.302778 5 H s 97 1.265269 4 N s 43 1.198207 2 C s 15 -1.184038 1 N px Vector 28 Occ=0.000000D+00 E= 1.341680D-01 MO Center= -4.1D-01, 3.1D-02, -8.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 3.008016 2 C px 17 2.310491 1 N pz 104 -1.926137 4 N pz 46 -1.737229 2 C pz 14 1.626819 1 N s 139 -1.608997 7 H s 119 -1.542094 5 H s 150 -1.320123 8 H s 130 1.166768 6 H s 10 1.042826 1 N s Vector 29 Occ=0.000000D+00 E= 1.449759D-01 MO Center= -4.9D-01, 8.6D-02, -8.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.378980 1 N s 101 2.348717 4 N s 43 2.279668 2 C s 39 2.124986 2 C s 15 -1.859440 1 N px 104 -1.743497 4 N pz 120 -1.681375 5 H s 150 -1.688758 8 H s 10 -1.242565 1 N s 97 -1.226294 4 N s Vector 30 Occ=0.000000D+00 E= 1.575359D-01 MO Center= -4.7D-01, 7.9D-02, -8.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 2.955946 4 N px 17 -2.231568 1 N pz 15 2.099904 1 N px 140 -1.812449 7 H s 130 1.749971 6 H s 101 1.337971 4 N s 14 -1.287672 1 N s 120 1.148820 5 H s 150 -1.126137 8 H s 119 1.099858 5 H s Vector 31 Occ=0.000000D+00 E= 1.683777D-01 MO Center= -4.8D-01, 8.5D-02, -7.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.471206 2 C s 130 -2.426515 6 H s 140 -2.327186 7 H s 120 2.159804 5 H s 150 2.143902 8 H s 17 -1.712437 1 N pz 101 -1.632485 4 N s 14 -1.574661 1 N s 104 -1.582359 4 N pz 39 1.154392 2 C s Vector 32 Occ=0.000000D+00 E= 1.846457D-01 MO Center= -3.3D-01, 6.7D-02, -6.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 -3.427623 7 H s 130 3.376374 6 H s 17 2.545042 1 N pz 102 -2.425851 4 N px 150 2.172336 8 H s 120 -2.135164 5 H s 16 -1.551022 1 N py 14 -1.509403 1 N s 101 1.474893 4 N s 104 -1.427066 4 N pz Vector 33 Occ=0.000000D+00 E= 1.993695D-01 MO Center= -1.6D-01, 2.9D-02, -2.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -4.451004 4 N s 14 4.404889 1 N s 139 3.715346 7 H s 129 -3.685419 6 H s 102 2.733942 4 N px 17 -2.614303 1 N pz 16 2.310656 1 N py 45 -2.029634 2 C py 103 1.934675 4 N py 119 1.193634 5 H s Vector 34 Occ=0.000000D+00 E= 2.029361D-01 MO Center= -1.3D-01, 8.7D-03, -2.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.417921 2 C s 39 3.411829 2 C s 14 -2.878583 1 N s 101 -2.866803 4 N s 17 -2.592031 1 N pz 119 2.452989 5 H s 129 -2.437562 6 H s 149 2.423222 8 H s 139 -2.394851 7 H s 72 -2.072731 3 O s Vector 35 Occ=0.000000D+00 E= 2.154025D-01 MO Center= -1.1D-02, 3.4D-03, -2.2D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.898168 1 N s 101 -5.755600 4 N s 119 -3.505328 5 H s 149 3.502025 8 H s 17 2.161008 1 N pz 104 -1.707526 4 N pz 102 -1.537915 4 N px 73 1.443968 3 O px 75 -0.841877 3 O pz 15 0.724191 1 N px Vector 36 Occ=0.000000D+00 E= 2.267198D-01 MO Center= 6.9D-01, -1.2D-01, 1.2D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.304216 2 C s 14 -5.348395 1 N s 101 -5.356586 4 N s 75 -3.213508 3 O pz 104 -2.668176 4 N pz 17 -2.091819 1 N pz 72 1.924450 3 O s 15 -1.901930 1 N px 73 -1.857923 3 O px 46 1.761246 2 C pz Vector 37 Occ=0.000000D+00 E= 2.449401D-01 MO Center= -4.4D-02, -8.4D-03, -9.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 6.667233 4 N s 14 -5.073666 1 N s 15 -4.158003 1 N px 44 -3.387809 2 C px 102 -3.171053 4 N px 104 3.139713 4 N pz 97 -2.555585 4 N s 10 2.461824 1 N s 46 2.460498 2 C pz 150 2.209752 8 H s Vector 38 Occ=0.000000D+00 E= 2.458082D-01 MO Center= -2.6D-01, 6.3D-02, -4.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.206097 2 C s 14 -11.105050 1 N s 101 -10.306986 4 N s 39 7.763879 2 C s 46 -4.471355 2 C pz 139 3.795435 7 H s 72 -3.695306 3 O s 129 3.680853 6 H s 44 -2.929637 2 C px 17 2.499963 1 N pz Vector 39 Occ=0.000000D+00 E= 2.582716D-01 MO Center= 4.3D-01, -8.1D-02, 7.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 2.920395 2 C py 74 -2.261396 3 O py 102 2.233892 4 N px 101 -2.189185 4 N s 14 2.143532 1 N s 17 -1.898930 1 N pz 119 1.550511 5 H s 149 -1.530986 8 H s 15 1.375489 1 N px 10 -1.161974 1 N s Vector 40 Occ=0.000000D+00 E= 2.890970D-01 MO Center= -1.5D-01, 2.8D-02, -2.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.204492 1 N s 101 7.172365 4 N s 39 -4.418921 2 C s 43 -3.497671 2 C s 72 -2.956106 3 O s 46 2.609665 2 C pz 149 -1.965137 8 H s 119 -1.948132 5 H s 44 1.534629 2 C px 97 1.324917 4 N s Vector 41 Occ=0.000000D+00 E= 3.044504D-01 MO Center= 6.3D-01, -2.6D-02, 4.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.202980 1 N s 72 -8.716164 3 O s 43 -6.736961 2 C s 44 4.486384 2 C px 101 3.353019 4 N s 46 2.981358 2 C pz 39 2.950018 2 C s 15 2.148163 1 N px 119 -1.968301 5 H s 140 1.976472 7 H s Vector 42 Occ=0.000000D+00 E= 3.050083D-01 MO Center= 1.4D-01, -1.1D-01, 8.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 14.066330 4 N s 14 -11.123950 1 N s 44 -8.369906 2 C px 46 6.075252 2 C pz 120 -3.037834 5 H s 73 2.747225 3 O px 149 -2.714376 8 H s 150 2.723135 8 H s 40 -2.269062 2 C px 104 2.063342 4 N pz Vector 43 Occ=0.000000D+00 E= 3.837177D-01 MO Center= -5.8D-02, 1.0D-02, -9.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -1.812251 4 N s 14 1.795662 1 N s 44 1.743014 2 C px 40 -1.258938 2 C px 129 -1.220210 6 H s 139 1.210881 7 H s 46 -1.031370 2 C pz 100 1.013017 4 N pz 130 0.890435 6 H s 140 -0.891656 7 H s Vector 44 Occ=0.000000D+00 E= 4.182712D-01 MO Center= 3.3D-02, -6.1D-03, 5.9D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.731323 3 O s 42 -3.278456 2 C pz 119 -2.627865 5 H s 149 -2.611750 8 H s 39 -2.376483 2 C s 129 1.954674 6 H s 139 1.936926 7 H s 40 -1.903165 2 C px 46 -1.606790 2 C pz 102 1.567064 4 N px Vector 45 Occ=0.000000D+00 E= 4.982831D-01 MO Center= -1.8D-01, 3.0D-02, -3.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 17.298266 2 C s 43 7.564603 2 C s 101 -5.069564 4 N s 14 -5.040698 1 N s 35 -4.786341 2 C s 56 -2.590001 2 C dyy 58 -2.545212 2 C dzz 72 -2.550484 3 O s 53 -2.498919 2 C dxx 15 -2.087929 1 N px Vector 46 Occ=0.000000D+00 E= 4.993500D-01 MO Center= -3.0D-01, 5.1D-02, -4.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 2.533340 6 H s 139 -2.501047 7 H s 40 2.191023 2 C px 44 2.007756 2 C px 104 -1.826974 4 N pz 15 1.806661 1 N px 119 1.385236 5 H s 42 -1.357971 2 C pz 149 -1.356796 8 H s 97 -1.290690 4 N s Vector 47 Occ=0.000000D+00 E= 5.491787D-01 MO Center= -4.3D-01, 8.1D-02, -7.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 13.355530 2 C s 14 -8.836506 1 N s 101 -8.825453 4 N s 43 6.826089 2 C s 10 -4.599275 1 N s 97 -4.566784 4 N s 35 -3.853554 2 C s 119 3.506995 5 H s 149 3.504347 8 H s 42 -2.762830 2 C pz Vector 48 Occ=0.000000D+00 E= 5.668555D-01 MO Center= -2.4D-01, 3.5D-02, -4.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.399484 1 N s 101 -3.287036 4 N s 44 2.466220 2 C px 15 2.034144 1 N px 120 2.006101 5 H s 150 -1.990816 8 H s 102 1.868961 4 N px 13 1.728350 1 N pz 40 1.703143 2 C px 98 -1.553241 4 N px Vector 49 Occ=0.000000D+00 E= 5.904320D-01 MO Center= -3.9D-01, 8.8D-02, -7.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.949261 2 C s 72 -5.624689 3 O s 129 3.995202 6 H s 139 4.000156 7 H s 43 3.144602 2 C s 42 2.993763 2 C pz 17 2.771433 1 N pz 102 2.460247 4 N px 68 -2.303893 3 O s 101 -2.246577 4 N s Vector 50 Occ=0.000000D+00 E= 5.945711D-01 MO Center= -9.5D-02, 1.2D-02, -1.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -4.072547 4 N s 14 4.022324 1 N s 139 2.971339 7 H s 129 -2.875920 6 H s 10 2.860511 1 N s 97 -2.865890 4 N s 119 -2.340970 5 H s 149 2.330862 8 H s 40 1.640239 2 C px 41 -1.604954 2 C py Vector 51 Occ=0.000000D+00 E= 6.074382D-01 MO Center= -2.8D-01, 3.5D-02, -4.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 4.366274 5 H s 149 -4.311625 8 H s 102 3.554893 4 N px 17 -3.468190 1 N pz 129 -2.124448 6 H s 40 2.101235 2 C px 139 1.943949 7 H s 15 1.247528 1 N px 42 -1.233541 2 C pz 118 -1.135905 5 H s Vector 52 Occ=0.000000D+00 E= 6.250349D-01 MO Center= -6.2D-02, 1.5D-02, -1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 4.437084 2 C pz 72 -3.935309 3 O s 10 3.249940 1 N s 97 3.244172 4 N s 43 -3.125165 2 C s 68 -2.914355 3 O s 101 2.794688 4 N s 14 2.774954 1 N s 40 2.568519 2 C px 39 2.175233 2 C s Vector 53 Occ=0.000000D+00 E= 6.332770D-01 MO Center= -1.4D-01, 2.5D-02, -2.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -5.816412 4 N s 10 5.762040 1 N s 40 4.801174 2 C px 101 -4.646189 4 N s 14 4.583344 1 N s 44 2.881248 2 C px 42 -2.669673 2 C pz 104 -2.035992 4 N pz 46 -1.639217 2 C pz 130 1.628499 6 H s Vector 54 Occ=0.000000D+00 E= 6.475835D-01 MO Center= -1.6D-01, 3.0D-02, -3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.445233 2 C s 14 -3.612729 1 N s 101 -3.624284 4 N s 43 2.869038 2 C s 35 -2.801784 2 C s 72 -1.992797 3 O s 100 -1.987651 4 N pz 13 -1.718456 1 N pz 149 1.707522 8 H s 119 1.696446 5 H s Vector 55 Occ=0.000000D+00 E= 6.669754D-01 MO Center= -7.9D-02, 1.4D-02, -1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.866122 2 C s 72 -4.871602 3 O s 43 3.672243 2 C s 42 3.165516 2 C pz 35 -2.267969 2 C s 11 1.857034 1 N px 40 1.855437 2 C px 75 1.743639 3 O pz 100 1.635460 4 N pz 53 -1.475320 2 C dxx Vector 56 Occ=0.000000D+00 E= 7.069574D-01 MO Center= -2.9D-01, 4.9D-02, -5.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.021409 1 N s 101 -10.043040 4 N s 44 4.241009 2 C px 40 4.110584 2 C px 97 2.913680 4 N s 10 -2.874429 1 N s 46 -2.449713 2 C pz 42 -2.340846 2 C pz 11 2.322072 1 N px 100 -2.009357 4 N pz Vector 57 Occ=0.000000D+00 E= 7.154559D-01 MO Center= -1.4D-01, 2.1D-02, -2.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.362975 1 N s 101 4.281174 4 N s 39 -3.209253 2 C s 43 -2.503379 2 C s 98 -2.034272 4 N px 10 -1.985082 1 N s 97 -1.964528 4 N s 11 1.766750 1 N px 42 1.542518 2 C pz 13 -1.304989 1 N pz Vector 58 Occ=0.000000D+00 E= 7.446239D-01 MO Center= -1.8D-01, 3.5D-02, -3.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.734550 1 N s 97 7.645829 4 N s 39 -7.109439 2 C s 43 5.330482 2 C s 14 -4.109725 1 N s 68 4.105703 3 O s 101 -4.009141 4 N s 72 2.264534 3 O s 11 1.974798 1 N px 100 1.938984 4 N pz Vector 59 Occ=0.000000D+00 E= 7.657542D-01 MO Center= -4.0D-01, 9.0D-02, -7.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 -1.548121 4 N s 97 1.494089 4 N s 45 1.325781 2 C py 14 1.299799 1 N s 10 -1.256619 1 N s 100 -1.225459 4 N pz 40 1.217920 2 C px 11 1.121244 1 N px 16 -1.124152 1 N py 103 -1.076075 4 N py Vector 60 Occ=0.000000D+00 E= 7.739746D-01 MO Center= -2.5D-01, 3.0D-02, -4.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -6.646490 2 C s 14 6.312647 1 N s 101 6.319509 4 N s 10 -5.183563 1 N s 97 -5.141857 4 N s 39 -2.683419 2 C s 6 2.111674 1 N s 93 2.094293 4 N s 46 1.687348 2 C pz 42 -1.475446 2 C pz Vector 61 Occ=0.000000D+00 E= 8.003314D-01 MO Center= -1.3D-01, 2.7D-02, -2.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.227360 1 N s 97 -8.233470 4 N s 101 4.893431 4 N s 14 -4.817948 1 N s 40 3.808954 2 C px 11 3.023925 1 N px 100 -2.697715 4 N pz 6 -2.488916 1 N s 93 2.496431 4 N s 42 -2.101469 2 C pz Vector 62 Occ=0.000000D+00 E= 8.338113D-01 MO Center= -2.0D-01, 4.0D-02, -3.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 -1.648321 7 H s 128 1.628581 6 H s 13 1.522697 1 N pz 100 -1.365910 4 N pz 12 -1.193998 1 N py 98 -1.190253 4 N px 102 1.147433 4 N px 17 -1.057504 1 N pz 99 -0.910787 4 N py 57 0.898543 2 C dyz Vector 63 Occ=0.000000D+00 E= 8.509590D-01 MO Center= -1.7D-01, 2.5D-02, -2.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 6.748301 2 C pz 72 -6.082532 3 O s 14 5.243936 1 N s 101 5.265494 4 N s 43 -4.479587 2 C s 97 3.988441 4 N s 10 3.885228 1 N s 40 3.845162 2 C px 68 -3.476078 3 O s 46 1.746434 2 C pz Vector 64 Occ=0.000000D+00 E= 9.430050D-01 MO Center= -2.2D-01, 3.8D-02, -3.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.361714 2 C s 97 -4.988037 4 N s 10 -4.716218 1 N s 42 -3.474098 2 C pz 68 2.530885 3 O s 100 -2.184757 4 N pz 11 -1.983799 1 N px 40 -1.852979 2 C px 55 -1.418273 2 C dxz 43 -1.233477 2 C s Vector 65 Occ=0.000000D+00 E= 9.439827D-01 MO Center= -1.3D-01, 2.6D-02, -3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.500757 1 N s 97 -5.214916 4 N s 40 4.617109 2 C px 14 2.839338 1 N s 101 -2.837488 4 N s 42 -2.530448 2 C pz 44 1.453402 2 C px 119 -0.998192 5 H s 149 0.994522 8 H s 100 -0.967652 4 N pz Vector 66 Occ=0.000000D+00 E= 9.765518D-01 MO Center= -2.9D-01, 4.6D-02, -4.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.913436 3 O s 13 2.781030 1 N pz 98 2.606579 4 N px 42 -2.471971 2 C pz 118 -1.633444 5 H s 68 -1.605393 3 O s 148 -1.613099 8 H s 40 -1.431477 2 C px 128 1.124615 6 H s 138 1.071806 7 H s Vector 67 Occ=0.000000D+00 E= 9.985053D-01 MO Center= -2.0D-01, 3.7D-02, -3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.680961 1 N pz 40 3.619499 2 C px 98 -3.198779 4 N px 97 -2.219537 4 N s 10 2.189731 1 N s 100 -2.142769 4 N pz 118 -2.116175 5 H s 148 2.124495 8 H s 42 -1.996155 2 C pz 128 1.832897 6 H s Vector 68 Occ=0.000000D+00 E= 1.044883D+00 MO Center= 7.5D-01, -1.3D-01, 1.3D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.065827 2 C s 72 -7.129439 3 O s 10 -4.119817 1 N s 97 -4.092352 4 N s 71 3.129058 3 O pz 46 2.796170 2 C pz 101 1.913947 4 N s 14 1.898272 1 N s 42 1.852641 2 C pz 69 1.810349 3 O px Vector 69 Occ=0.000000D+00 E= 1.054139D+00 MO Center= -2.8D-01, 5.1D-02, -5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.723609 1 N s 97 -4.733118 4 N s 40 3.793735 2 C px 100 -3.343180 4 N pz 11 2.831597 1 N px 14 2.769802 1 N s 101 -2.744092 4 N s 42 -2.115407 2 C pz 44 2.020845 2 C px 13 1.980618 1 N pz Vector 70 Occ=0.000000D+00 E= 1.063031D+00 MO Center= -4.3D-02, 4.8D-03, -6.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.971196 2 C s 42 -6.367544 2 C pz 10 -5.892081 1 N s 97 -5.887824 4 N s 68 5.269110 3 O s 40 -3.677159 2 C px 72 2.783075 3 O s 98 2.451496 4 N px 35 -2.372190 2 C s 101 -2.242270 4 N s Vector 71 Occ=0.000000D+00 E= 1.075886D+00 MO Center= 3.7D-01, -6.3D-02, 6.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -2.268581 4 N s 10 2.152863 1 N s 70 -1.784888 3 O py 74 1.391069 3 O py 57 1.191572 2 C dyz 40 1.071334 2 C px 45 -0.986792 2 C py 118 -0.914423 5 H s 148 0.916949 8 H s 11 -0.880985 1 N px Vector 72 Occ=0.000000D+00 E= 1.142852D+00 MO Center= 1.7D-01, -5.2D-02, 2.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.513696 4 N s 10 -3.888318 1 N s 40 -2.777135 2 C px 42 1.648721 2 C pz 99 -1.577658 4 N py 12 -1.330510 1 N py 93 -1.146187 4 N s 6 1.020963 1 N s 70 -0.976696 3 O py 13 -0.940166 1 N pz Vector 73 Occ=0.000000D+00 E= 1.143380D+00 MO Center= -1.1D-01, 5.0D-02, -1.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.362174 2 C s 68 -8.069177 3 O s 10 -4.953094 1 N s 97 -4.607877 4 N s 11 -3.426707 1 N px 100 -3.071659 4 N pz 14 -2.430678 1 N s 101 -2.344276 4 N s 71 1.667902 3 O pz 64 1.594253 3 O s Vector 74 Occ=0.000000D+00 E= 1.157175D+00 MO Center= 5.1D-01, -1.0D-01, 9.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.057179 1 N s 97 -3.927108 4 N s 101 3.164150 4 N s 14 -3.082506 1 N s 40 2.797371 2 C px 44 -2.770257 2 C px 69 -2.260580 3 O px 100 -2.123737 4 N pz 11 2.106588 1 N px 46 1.591159 2 C pz Vector 75 Occ=0.000000D+00 E= 1.192889D+00 MO Center= 1.9D-02, -3.8D-03, 3.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.705880 3 O s 42 -5.130113 2 C pz 40 -3.023223 2 C px 10 -2.132028 1 N s 97 -2.015189 4 N s 11 -1.947920 1 N px 98 1.797644 4 N px 64 -1.628135 3 O s 71 -1.597092 3 O pz 119 -1.249030 5 H s Vector 76 Occ=0.000000D+00 E= 1.284829D+00 MO Center= -2.7D-01, 4.5D-02, -4.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 1.791554 6 H s 139 -1.793715 7 H s 44 1.423342 2 C px 40 1.387798 2 C px 104 -1.233187 4 N pz 15 1.116116 1 N px 41 1.109629 2 C py 98 0.949720 4 N px 55 -0.925691 2 C dxz 11 0.870490 1 N px Vector 77 Occ=0.000000D+00 E= 1.328413D+00 MO Center= -1.4D-02, 1.3D-03, -3.3D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 13.002839 2 C s 68 -5.343326 3 O s 42 5.303467 2 C pz 35 -4.673436 2 C s 10 4.441365 1 N s 97 4.434036 4 N s 72 -3.972010 3 O s 56 -3.770329 2 C dyy 53 -3.464116 2 C dxx 58 -3.291881 2 C dzz Vector 78 Occ=0.000000D+00 E= 1.358315D+00 MO Center= -3.5D-01, 6.3D-02, -6.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.045696 2 C px 14 1.817782 1 N s 101 -1.813553 4 N s 139 1.820351 7 H s 129 -1.801547 6 H s 10 1.680162 1 N s 97 -1.597524 4 N s 146 1.074429 7 H pz 42 -1.059704 2 C pz 149 -0.924682 8 H s Vector 79 Occ=0.000000D+00 E= 1.378396D+00 MO Center= -2.8D-01, 4.5D-02, -4.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.256679 3 O s 42 -4.655609 2 C pz 39 -3.499549 2 C s 40 -2.707656 2 C px 72 2.439531 3 O s 71 -2.090991 3 O pz 129 -1.890479 6 H s 139 -1.861160 7 H s 64 -1.663031 3 O s 98 1.413082 4 N px Vector 80 Occ=0.000000D+00 E= 1.399499D+00 MO Center= -2.8D-02, 6.9D-03, -5.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.147612 1 N s 101 -4.106855 4 N s 119 -2.490967 5 H s 149 2.487256 8 H s 97 -1.832791 4 N s 10 1.734583 1 N s 154 -1.690727 8 H px 44 1.599956 2 C px 40 1.585833 2 C px 118 -1.562884 5 H s Vector 81 Occ=0.000000D+00 E= 1.420298D+00 MO Center= -2.9D-01, 5.3D-02, -5.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.961007 2 C s 68 -3.304876 3 O s 100 -1.596315 4 N pz 42 1.417198 2 C pz 13 -1.409979 1 N pz 43 1.394559 2 C s 129 -1.168072 6 H s 139 -1.151728 7 H s 71 1.063071 3 O pz 11 -0.989454 1 N px Vector 82 Occ=0.000000D+00 E= 1.453171D+00 MO Center= 1.6D-01, -2.8D-02, 2.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 12.388203 2 C s 68 5.910426 3 O s 35 -5.062853 2 C s 53 -4.216167 2 C dxx 58 -3.961759 2 C dzz 43 3.939221 2 C s 14 -3.871362 1 N s 101 -3.885815 4 N s 56 -3.508103 2 C dyy 42 -3.035551 2 C pz Vector 83 Occ=0.000000D+00 E= 1.534815D+00 MO Center= -4.8D-02, 7.4D-03, -6.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.534474 2 C s 14 -4.396426 1 N s 101 -4.405874 4 N s 43 4.019481 2 C s 35 -2.763637 2 C s 53 -2.737895 2 C dxx 58 -2.371808 2 C dzz 56 -2.035763 2 C dyy 119 1.867162 5 H s 149 1.864609 8 H s Vector 84 Occ=0.000000D+00 E= 1.607901D+00 MO Center= -1.5D-01, 1.9D-02, -2.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -2.913261 4 N s 10 2.786165 1 N s 128 -2.585993 6 H s 138 2.577685 7 H s 13 -1.978196 1 N pz 98 1.751793 4 N px 28 -1.708562 1 N dyz 40 1.554466 2 C px 112 -1.554066 4 N dxy 17 1.422777 1 N pz Vector 85 Occ=0.000000D+00 E= 1.613677D+00 MO Center= -2.6D-01, 4.9D-02, -4.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.821139 1 N dxy 97 1.711371 4 N s 11 1.675341 1 N px 128 1.602199 6 H s 138 -1.601150 7 H s 10 -1.589662 1 N s 100 -1.570971 4 N pz 115 1.506099 4 N dyz 148 -1.191863 8 H s 118 1.166032 5 H s Vector 86 Occ=0.000000D+00 E= 1.644879D+00 MO Center= -1.3D-01, 3.1D-02, -2.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.500403 2 C s 43 3.358133 2 C s 118 3.279951 5 H s 148 3.287166 8 H s 98 -2.989370 4 N px 13 -2.862491 1 N pz 72 -2.852141 3 O s 10 -2.618629 1 N s 97 -2.594161 4 N s 58 -2.440515 2 C dzz Vector 87 Occ=0.000000D+00 E= 1.717399D+00 MO Center= -5.8D-02, 1.4D-02, -1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 3.181136 7 H s 128 3.097072 6 H s 100 2.103850 4 N pz 13 2.049998 1 N pz 113 -1.828174 4 N dxz 39 -1.745146 2 C s 43 1.403527 2 C s 146 1.400369 7 H pz 98 1.364578 4 N px 28 1.241208 1 N dyz Vector 88 Occ=0.000000D+00 E= 1.745682D+00 MO Center= -2.1D-01, 3.8D-02, -3.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.047366 1 N s 97 -5.067112 4 N s 98 2.798858 4 N px 11 2.415180 1 N px 148 -2.179920 8 H s 118 2.167308 5 H s 40 2.036243 2 C px 13 -1.792319 1 N pz 128 -1.620521 6 H s 138 1.564351 7 H s Vector 89 Occ=0.000000D+00 E= 1.777260D+00 MO Center= -1.9D-01, 2.2D-02, -2.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.539257 4 N s 10 5.478851 1 N s 39 -4.780933 2 C s 11 3.616957 1 N px 42 3.483362 2 C pz 98 -3.243644 4 N px 118 2.663696 5 H s 148 2.482018 8 H s 40 2.231474 2 C px 68 -2.145664 3 O s Vector 90 Occ=0.000000D+00 E= 1.784964D+00 MO Center= -2.4D-01, 5.1D-02, -5.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 -3.686807 4 N pz 128 3.668721 6 H s 138 -3.676707 7 H s 40 3.600275 2 C px 11 3.369440 1 N px 101 -2.822500 4 N s 14 2.655627 1 N s 113 2.378517 4 N dxz 42 -2.210048 2 C pz 148 -2.027858 8 H s Vector 91 Occ=0.000000D+00 E= 1.833549D+00 MO Center= -2.3D-01, 4.4D-02, -4.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -9.543869 4 N s 10 9.311582 1 N s 40 3.810346 2 C px 148 3.347824 8 H s 118 -3.285105 5 H s 100 -2.860846 4 N pz 13 2.464632 1 N pz 42 -2.172056 2 C pz 11 1.862419 1 N px 27 -1.770691 1 N dyy Vector 92 Occ=0.000000D+00 E= 1.843465D+00 MO Center= 3.6D-02, -4.4D-03, 9.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.674315 1 N s 97 8.322109 4 N s 58 -3.376832 2 C dzz 53 -3.344516 2 C dxx 35 -3.104982 2 C s 39 -2.808404 2 C s 43 2.636759 2 C s 11 2.440212 1 N px 68 2.427595 3 O s 100 2.298520 4 N pz Vector 93 Occ=0.000000D+00 E= 1.940207D+00 MO Center= -3.7D-02, 5.6D-03, -5.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.630338 1 N s 97 7.561742 4 N s 14 -2.895092 1 N s 101 -2.882788 4 N s 128 -2.583740 6 H s 138 -2.582065 7 H s 58 -2.452167 2 C dzz 43 2.297366 2 C s 68 1.791026 3 O s 35 -1.779032 2 C s Vector 94 Occ=0.000000D+00 E= 2.076149D+00 MO Center= 2.9D-01, -5.3D-02, 5.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 2.207718 2 C dyz 86 1.743173 3 O dyz 128 -1.396752 6 H s 138 1.403359 7 H s 54 1.371118 2 C dxy 70 -1.200620 3 O py 129 1.170300 6 H s 139 -1.171302 7 H s 17 1.097771 1 N pz 112 -1.065395 4 N dxy Vector 95 Occ=0.000000D+00 E= 2.170410D+00 MO Center= -2.3D-01, 4.9D-02, -4.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 3.997330 6 H s 138 4.005474 7 H s 116 -3.364536 4 N dzz 24 -2.807179 1 N dxx 53 2.551282 2 C dxx 29 -2.508187 1 N dzz 35 2.483666 2 C s 72 2.350097 3 O s 111 -2.211511 4 N dxx 93 -2.167372 4 N s Vector 96 Occ=0.000000D+00 E= 2.205351D+00 MO Center= -2.4D-01, 3.9D-02, -3.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -6.252012 4 N s 10 6.216279 1 N s 14 -4.812051 1 N s 101 4.809229 4 N s 111 3.512902 4 N dxx 29 -3.444912 1 N dzz 6 -3.355068 1 N s 93 3.316476 4 N s 24 -3.131482 1 N dxx 116 3.013989 4 N dzz Vector 97 Occ=0.000000D+00 E= 2.271613D+00 MO Center= -1.2D-01, 2.1D-02, -2.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 4.872384 2 C dxz 118 3.970639 5 H s 148 3.949844 8 H s 26 3.402243 1 N dxz 111 -2.436719 4 N dxx 58 2.090174 2 C dzz 42 2.063387 2 C pz 72 -1.771546 3 O s 98 -1.714766 4 N px 128 -1.670341 6 H s Vector 98 Occ=0.000000D+00 E= 2.519001D+00 MO Center= 2.0D-01, -3.5D-02, 3.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 -2.548238 6 H s 138 2.489082 7 H s 55 2.425372 2 C dxz 58 -2.168924 2 C dzz 53 2.123177 2 C dxx 69 -1.747004 3 O px 14 -1.487768 1 N s 101 1.407131 4 N s 84 1.242659 3 O dxz 118 -1.232937 5 H s Vector 99 Occ=0.000000D+00 E= 2.526263D+00 MO Center= 5.6D-01, -1.0D-01, 9.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.951634 3 O s 42 -4.827021 2 C pz 71 -4.738364 3 O pz 35 -3.659628 2 C s 55 -3.079628 2 C dxz 39 -3.064303 2 C s 72 3.074036 3 O s 58 -2.841715 2 C dzz 40 -2.785746 2 C px 69 -2.691499 3 O px Vector 100 Occ=0.000000D+00 E= 2.763051D+00 MO Center= -2.1D-02, 4.3D-03, -4.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.502938 1 N s 97 -3.497070 4 N s 148 3.255263 8 H s 118 -3.232343 5 H s 119 1.459001 5 H s 149 -1.461093 8 H s 13 1.407740 1 N pz 40 1.304070 2 C px 98 -1.178190 4 N px 117 1.006253 5 H s Vector 101 Occ=0.000000D+00 E= 2.783352D+00 MO Center= -3.1D-01, 5.3D-02, -5.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.263514 1 N s 97 -3.276143 4 N s 138 2.941528 7 H s 128 -2.908600 6 H s 118 -1.532984 5 H s 148 1.501731 8 H s 55 -1.306890 2 C dxz 53 -1.116153 2 C dxx 58 1.079409 2 C dzz 100 1.043833 4 N pz Vector 102 Occ=0.000000D+00 E= 2.836221D+00 MO Center= -2.2D-01, 4.3D-02, -4.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.331801 4 N s 10 6.265950 1 N s 68 -3.609099 3 O s 14 -3.385881 1 N s 101 -3.376565 4 N s 43 2.515597 2 C s 42 1.880408 2 C pz 111 -1.708347 4 N dxx 128 -1.668238 6 H s 138 -1.670274 7 H s Vector 103 Occ=0.000000D+00 E= 2.889779D+00 MO Center= -4.0D-02, 1.2D-02, -1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 1.725902 7 H s 128 -1.570524 6 H s 37 -1.488006 2 C py 148 -1.211371 8 H s 118 1.109493 5 H s 98 1.102845 4 N px 13 -0.973014 1 N pz 33 0.942546 2 C py 139 -0.844573 7 H s 57 -0.830027 2 C dyz Vector 104 Occ=0.000000D+00 E= 2.914013D+00 MO Center= -4.5D-01, 6.9D-02, -6.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.188373 1 N pz 128 2.181231 6 H s 55 2.142508 2 C dxz 118 -2.107639 5 H s 138 2.010264 7 H s 148 -2.010776 8 H s 98 1.953457 4 N px 42 -1.760165 2 C pz 68 1.734179 3 O s 72 1.686129 3 O s Vector 105 Occ=0.000000D+00 E= 3.151205D+00 MO Center= 7.0D-01, -1.2D-01, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.401061 3 O s 72 -2.900183 3 O s 87 -2.813760 3 O dzz 82 -2.753321 3 O dxx 85 -2.741692 3 O dyy 64 -1.786115 3 O s 42 -1.651532 2 C pz 46 1.211754 2 C pz 55 0.996142 2 C dxz 40 -0.954439 2 C px Vector 106 Occ=0.000000D+00 E= 3.317627D+00 MO Center= -9.8D-02, 1.7D-02, -1.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.463836 1 N s 97 -2.463760 4 N s 36 1.790539 2 C px 14 -1.503724 1 N s 101 1.507128 4 N s 11 1.240035 1 N px 38 -1.002308 2 C pz 100 -0.951853 4 N pz 98 0.784866 4 N px 32 -0.777069 2 C px Vector 107 Occ=0.000000D+00 E= 3.341321D+00 MO Center= 4.3D-02, -7.2D-03, 7.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.038735 3 O s 48 -1.514631 2 C dxy 54 1.316546 2 C dxy 55 -1.067253 2 C dxz 38 -1.004997 2 C pz 138 -0.977331 7 H s 100 -0.967213 4 N pz 128 -0.971323 6 H s 71 -0.869210 3 O pz 11 -0.791298 1 N px Vector 108 Occ=0.000000D+00 E= 3.360681D+00 MO Center= 3.0D-02, -5.5D-03, 5.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.521283 2 C dyz 57 -1.012278 2 C dyz 97 0.811974 4 N s 14 0.805809 1 N s 10 -0.799922 1 N s 101 -0.795963 4 N s 48 0.781153 2 C dxy 118 0.783888 5 H s 148 -0.777568 8 H s 55 -0.677498 2 C dxz Vector 109 Occ=0.000000D+00 E= 3.439028D+00 MO Center= -1.7D-02, 2.8D-03, -2.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.320874 2 C s 68 -3.675627 3 O s 56 -1.622282 2 C dyy 128 -1.291574 6 H s 138 -1.274128 7 H s 71 0.990535 3 O pz 118 -0.985370 5 H s 148 -0.983326 8 H s 14 -0.888533 1 N s 101 -0.868338 4 N s Vector 110 Occ=0.000000D+00 E= 3.483766D+00 MO Center= 1.9D-02, -3.4D-03, 3.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.920431 3 O s 10 -3.112844 1 N s 97 -3.118216 4 N s 55 -2.967009 2 C dxz 38 -2.280193 2 C pz 42 -1.995833 2 C pz 39 1.956132 2 C s 36 -1.323591 2 C px 71 -1.277343 3 O pz 128 1.269012 6 H s Vector 111 Occ=0.000000D+00 E= 3.501578D+00 MO Center= 7.5D-02, -1.3D-02, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -3.257931 4 N s 10 3.221537 1 N s 40 2.159814 2 C px 55 -1.990155 2 C dxz 58 1.739079 2 C dzz 53 -1.729208 2 C dxx 148 1.570890 8 H s 118 -1.562918 5 H s 36 1.512156 2 C px 42 -1.252017 2 C pz Vector 112 Occ=0.000000D+00 E= 3.722798D+00 MO Center= 7.7D-02, -1.6D-02, 1.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.384602 2 C s 35 -1.872509 2 C s 71 -1.439948 3 O pz 68 1.370093 3 O s 53 -1.224694 2 C dxx 49 -1.215795 2 C dxz 38 -1.074320 2 C pz 84 0.953978 3 O dxz 56 -0.933356 2 C dyy 128 -0.880728 6 H s Vector 113 Occ=0.000000D+00 E= 3.769776D+00 MO Center= -4.4D-01, 7.3D-02, -6.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.156977 1 N s 97 -2.995802 4 N s 40 1.528953 2 C px 14 1.462411 1 N s 101 -1.442790 4 N s 118 -1.448908 5 H s 148 1.423092 8 H s 36 1.233768 2 C px 42 -0.854031 2 C pz 100 -0.835138 4 N pz Vector 114 Occ=0.000000D+00 E= 3.804998D+00 MO Center= -2.6D-01, 4.6D-02, -4.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.958629 4 N s 10 2.780548 1 N s 39 -1.617094 2 C s 138 -0.960588 7 H s 128 -0.923860 6 H s 119 -0.918625 5 H s 148 -0.915617 8 H s 149 -0.903190 8 H s 154 0.885789 8 H px 58 -0.858494 2 C dzz Vector 115 Occ=0.000000D+00 E= 3.824845D+00 MO Center= -5.5D-02, 2.6D-02, -6.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.324437 1 N s 101 -1.182172 4 N s 149 1.148825 8 H s 10 1.142549 1 N s 119 -0.894487 5 H s 139 -0.878735 7 H s 40 0.764022 2 C px 44 0.767501 2 C px 154 -0.745740 8 H px 36 0.706139 2 C px Vector 116 Occ=0.000000D+00 E= 3.826226D+00 MO Center= -6.2D-01, 9.9D-02, -5.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.080674 4 N s 10 1.680236 1 N s 42 1.220535 2 C pz 129 -1.219876 6 H s 98 -1.158168 4 N px 138 -1.081453 7 H s 13 -0.980800 1 N pz 139 -0.933124 7 H s 128 -0.910110 6 H s 146 -0.850340 7 H pz Vector 117 Occ=0.000000D+00 E= 3.886135D+00 MO Center= -3.5D-01, 6.7D-02, -6.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.811904 3 O s 42 -2.881525 2 C pz 40 -1.657080 2 C px 71 -1.566845 3 O pz 118 -1.548430 5 H s 148 -1.546867 8 H s 13 1.532408 1 N pz 98 1.436344 4 N px 72 1.402689 3 O s 58 -1.380015 2 C dzz Vector 118 Occ=0.000000D+00 E= 3.894930D+00 MO Center= -3.4D-01, 5.8D-02, -5.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.174378 6 H s 138 -1.133776 7 H s 13 1.037438 1 N pz 98 -0.920562 4 N px 122 -0.661673 5 H py 152 -0.621692 8 H py 10 -0.602578 1 N s 12 -0.569743 1 N py 97 0.569071 4 N s 141 -0.509484 7 H px Vector 119 Occ=0.000000D+00 E= 3.942419D+00 MO Center= -2.3D-01, 4.2D-02, -4.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -0.928075 4 N s 10 0.911222 1 N s 11 0.910841 1 N px 100 -0.881713 4 N pz 40 0.820791 2 C px 129 0.779615 6 H s 139 -0.781858 7 H s 149 -0.767927 8 H s 119 0.758362 5 H s 123 0.636180 5 H pz Vector 120 Occ=0.000000D+00 E= 3.967146D+00 MO Center= -2.6D-01, 4.3D-02, -4.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.803231 1 N s 97 1.809649 4 N s 39 -1.612434 2 C s 58 -1.040200 2 C dzz 128 -0.842853 6 H s 138 -0.828459 7 H s 55 -0.786148 2 C dxz 11 0.767321 1 N px 38 0.719623 2 C pz 98 -0.659939 4 N px Vector 121 Occ=0.000000D+00 E= 4.016934D+00 MO Center= -3.3D-01, 5.7D-02, -5.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.717807 1 N s 97 -2.702141 4 N s 40 1.572372 2 C px 13 1.288010 1 N pz 118 -1.278644 5 H s 148 1.284451 8 H s 100 -1.055569 4 N pz 98 -0.879901 4 N px 42 -0.865572 2 C pz 69 -0.827016 3 O px Vector 122 Occ=0.000000D+00 E= 4.098631D+00 MO Center= -4.5D-01, 8.5D-02, -9.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.769475 1 N s 55 2.759302 2 C dxz 97 2.758945 4 N s 42 1.915281 2 C pz 35 -1.751017 2 C s 11 1.643668 1 N px 26 1.499824 1 N dxz 100 1.409974 4 N pz 53 -1.392218 2 C dxx 68 -1.375365 3 O s Vector 123 Occ=0.000000D+00 E= 4.115319D+00 MO Center= -5.3D-01, 8.9D-02, -7.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.230308 1 N px 100 -1.177487 4 N pz 138 -0.994267 7 H s 128 0.920739 6 H s 14 0.846078 1 N s 40 0.843602 2 C px 101 -0.847033 4 N s 57 -0.838204 2 C dyz 113 0.769803 4 N dxz 12 -0.715023 1 N py Vector 124 Occ=0.000000D+00 E= 4.154788D+00 MO Center= -3.4D-01, 5.8D-02, -5.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.588806 2 C dxz 42 -1.882339 2 C pz 68 1.879746 3 O s 26 1.502949 1 N dxz 10 -1.428070 1 N s 97 -1.425718 4 N s 58 1.323160 2 C dzz 98 1.274324 4 N px 13 1.219276 1 N pz 39 -1.155287 2 C s Vector 125 Occ=0.000000D+00 E= 4.236990D+00 MO Center= -4.0D-01, 6.4D-02, -6.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.118663 1 N s 128 1.122044 6 H s 138 -1.100957 7 H s 101 -1.026771 4 N s 6 -1.009599 1 N s 95 -1.013271 4 N py 8 -1.007119 1 N py 93 0.954994 4 N s 118 0.953445 5 H s 29 -0.915757 1 N dzz Vector 126 Occ=0.000000D+00 E= 4.286991D+00 MO Center= -1.8D-01, 4.0D-02, -3.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.415266 2 C s 101 -2.370231 4 N s 42 -2.350095 2 C pz 14 -2.335745 1 N s 97 -2.145275 4 N s 10 -2.114351 1 N s 68 2.083738 3 O s 43 1.671182 2 C s 11 -1.596876 1 N px 98 1.475544 4 N px Vector 127 Occ=0.000000D+00 E= 4.874952D+00 MO Center= -3.1D-01, 5.7D-02, -5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.158764 1 N dxz 138 -1.983006 7 H s 128 -1.966581 6 H s 118 1.732674 5 H s 148 1.735208 8 H s 9 -1.632942 1 N pz 94 -1.472138 4 N px 113 1.238292 4 N dxz 39 1.127044 2 C s 116 1.106665 4 N dzz Vector 128 Occ=0.000000D+00 E= 4.933088D+00 MO Center= -1.7D-01, 3.6D-02, -3.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.661879 2 C s 35 -2.170145 2 C s 7 1.575161 1 N px 96 1.472429 4 N pz 38 1.314474 2 C pz 113 -1.264991 4 N dxz 72 -1.255289 3 O s 53 -1.166099 2 C dxx 68 -1.083895 3 O s 10 -1.053976 1 N s Vector 129 Occ=0.000000D+00 E= 4.950921D+00 MO Center= -2.9D-01, 4.4D-02, -4.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 2.233569 2 C px 97 -2.086590 4 N s 10 2.074605 1 N s 11 2.061333 1 N px 100 -1.839231 4 N pz 14 1.510037 1 N s 101 -1.505501 4 N s 36 1.490494 2 C px 113 1.255303 4 N dxz 42 -1.244360 2 C pz Vector 130 Occ=0.000000D+00 E= 4.981362D+00 MO Center= 1.0D-01, -1.9D-02, 1.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.662705 5 H s 148 -1.648506 8 H s 9 -1.228007 1 N pz 94 1.179717 4 N px 128 -1.161596 6 H s 138 1.150000 7 H s 26 1.108738 1 N dxz 13 -1.063443 1 N pz 98 1.064633 4 N px 66 0.962381 3 O py Vector 131 Occ=0.000000D+00 E= 5.038266D+00 MO Center= 1.9D-01, -3.3D-02, 3.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -1.347141 4 N s 10 1.331075 1 N s 65 0.939508 3 O px 40 0.911762 2 C px 26 0.813470 1 N dxz 69 -0.797150 3 O px 113 -0.798994 4 N dxz 61 -0.765895 3 O px 20 -0.665340 1 N dxz 96 0.660794 4 N pz Vector 132 Occ=0.000000D+00 E= 5.062542D+00 MO Center= -4.0D-03, -9.7D-03, 7.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.982567 1 N dxy 25 -0.938488 1 N dxy 128 -0.940701 6 H s 138 0.934895 7 H s 66 -0.922320 3 O py 115 -0.797709 4 N dyz 109 0.774640 4 N dyz 62 0.747887 3 O py 9 -0.682409 1 N pz 94 0.683985 4 N px Vector 133 Occ=0.000000D+00 E= 5.074533D+00 MO Center= -2.6D-01, 5.8D-02, -5.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.216785 1 N dxy 106 1.147772 4 N dxy 25 -1.134922 1 N dxy 11 -1.103374 1 N px 10 -1.062477 1 N s 97 -1.052063 4 N s 98 1.018958 4 N px 112 -0.988275 4 N dxy 58 0.908713 2 C dzz 109 -0.830887 4 N dyz Vector 134 Occ=0.000000D+00 E= 5.147980D+00 MO Center= -1.1D-01, 1.9D-02, -1.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.482389 6 H s 138 -1.443751 7 H s 28 1.293896 1 N dyz 112 1.258564 4 N dxy 13 1.174545 1 N pz 113 1.109320 4 N dxz 100 -1.051223 4 N pz 106 -1.019501 4 N dxy 40 0.933891 2 C px 97 -0.909702 4 N s Vector 135 Occ=0.000000D+00 E= 5.154382D+00 MO Center= -3.0D-01, 5.3D-02, -5.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.011839 1 N s 97 2.976208 4 N s 42 1.718879 2 C pz 98 -1.598456 4 N px 72 -1.396116 3 O s 138 -1.311812 7 H s 35 -1.304365 2 C s 128 -1.268976 6 H s 13 -1.217918 1 N pz 58 -1.212949 2 C dzz Vector 136 Occ=0.000000D+00 E= 5.199100D+00 MO Center= -3.0D-01, 5.7D-02, -5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.001927 4 N s 10 2.974545 1 N s 53 -1.703754 2 C dxx 100 1.699640 4 N pz 55 1.476046 2 C dxz 35 -1.438966 2 C s 11 1.370765 1 N px 39 -1.193938 2 C s 43 1.058799 2 C s 26 0.995368 1 N dxz Vector 137 Occ=0.000000D+00 E= 5.327391D+00 MO Center= -5.7D-02, 1.0D-02, -9.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.883120 1 N s 97 -2.892084 4 N s 26 -1.538110 1 N dxz 40 1.224743 2 C px 113 1.003131 4 N dxz 94 -0.844624 4 N px 9 0.826092 1 N pz 65 0.824636 3 O px 118 -0.828372 5 H s 148 0.811840 8 H s Vector 138 Occ=0.000000D+00 E= 5.460808D+00 MO Center= -1.4D-01, 2.8D-02, -2.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.150921 1 N s 97 -2.140633 4 N s 55 1.079513 2 C dxz 113 -1.064967 4 N dxz 128 -1.064906 6 H s 138 1.056971 7 H s 148 1.005084 8 H s 118 -0.994964 5 H s 53 0.922783 2 C dxx 58 -0.901253 2 C dzz Vector 139 Occ=0.000000D+00 E= 5.571261D+00 MO Center= -3.1D-01, 5.3D-02, -5.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.031285 1 N s 97 1.993316 4 N s 118 -0.996157 5 H s 128 -0.989385 6 H s 148 -0.977679 8 H s 138 -0.963983 7 H s 39 -0.855604 2 C s 107 -0.789768 4 N dxz 35 -0.741224 2 C s 23 -0.682870 1 N dzz Vector 140 Occ=0.000000D+00 E= 5.709747D+00 MO Center= -2.5D-01, 4.4D-02, -4.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.340590 2 C px 7 1.301917 1 N px 96 -1.205594 4 N pz 55 -1.112722 2 C dxz 53 -0.955843 2 C dxx 58 0.922768 2 C dzz 38 -0.752154 2 C pz 10 0.721633 1 N s 107 0.723887 4 N dxz 97 -0.717849 4 N s Vector 141 Occ=0.000000D+00 E= 5.930718D+00 MO Center= -3.0D-01, 5.2D-02, -5.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.129004 1 N dxz 40 0.774558 2 C px 97 -0.771757 4 N s 10 0.761645 1 N s 9 -0.654501 1 N pz 94 0.650982 4 N px 119 -0.597622 5 H s 149 0.595453 8 H s 55 -0.564216 2 C dxz 105 0.551648 4 N dxx Vector 142 Occ=0.000000D+00 E= 6.013489D+00 MO Center= -3.1D-01, 5.7D-02, -5.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.851474 2 C dxz 20 -1.165539 1 N dxz 26 1.118421 1 N dxz 68 -1.096165 3 O s 10 0.920312 1 N s 97 0.921154 4 N s 42 0.842963 2 C pz 9 0.813595 1 N pz 94 0.717792 4 N px 53 -0.610091 2 C dxx Vector 143 Occ=0.000000D+00 E= 6.315410D+00 MO Center= 4.8D-01, -8.5D-02, 8.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 2.487121 2 C dxz 38 2.378045 2 C pz 35 2.287867 2 C s 58 2.134092 2 C dzz 67 2.048163 3 O pz 68 -1.637930 3 O s 36 1.380387 2 C px 39 -1.338846 2 C s 87 -1.341618 3 O dzz 84 -1.217662 3 O dxz Vector 144 Occ=0.000000D+00 E= 6.825240D+00 MO Center= 6.7D-01, -1.2D-01, 1.2D+00, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 1.616646 3 O dxy 80 -0.870228 3 O dyz 83 -0.858981 3 O dxy 54 0.492132 2 C dxy 86 0.468846 3 O dyz 78 0.403991 3 O dxz 79 0.331171 3 O dyy 57 -0.274708 2 C dyz 115 -0.274962 4 N dyz 25 0.261499 1 N dxy Vector 145 Occ=0.000000D+00 E= 6.879779D+00 MO Center= 6.6D-01, -1.2D-01, 1.1D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.429876 2 C dxz 78 0.951167 3 O dxz 68 -0.844838 3 O s 79 0.828118 3 O dyy 42 0.771716 2 C pz 84 -0.767924 3 O dxz 76 -0.722635 3 O dxx 38 0.587257 2 C pz 72 -0.533934 3 O s 85 -0.533579 3 O dyy Vector 146 Occ=0.000000D+00 E= 7.060872D+00 MO Center= 6.7D-01, -1.2D-01, 1.2D+00, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.699706 3 O dyz 86 -1.253946 3 O dyz 77 1.005359 3 O dxy 57 -0.827344 2 C dyz 83 -0.740958 3 O dxy 70 0.516608 3 O py 54 -0.484481 2 C dxy 112 0.335637 4 N dxy 28 0.314505 1 N dyz 118 -0.286509 5 H s Vector 147 Occ=0.000000D+00 E= 7.273949D+00 MO Center= 6.5D-01, -1.2D-01, 1.1D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.121465 3 O s 58 -2.141108 2 C dzz 71 -2.101678 3 O pz 53 -1.946803 2 C dxx 42 -1.754681 2 C pz 78 -1.392375 3 O dxz 43 1.369740 2 C s 84 1.368298 3 O dxz 14 -1.280833 1 N s 101 -1.280117 4 N s Vector 148 Occ=0.000000D+00 E= 7.291950D+00 MO Center= 6.7D-01, -1.2D-01, 1.2D+00, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.443228 2 C dxz 53 1.237133 2 C dxx 58 -1.215287 2 C dzz 78 -1.034508 3 O dxz 84 0.987060 3 O dxz 69 -0.922253 3 O px 76 -0.888256 3 O dxx 81 0.867460 3 O dzz 82 0.846894 3 O dxx 87 -0.827730 3 O dzz Vector 149 Occ=0.000000D+00 E= 8.808261D+00 MO Center= 1.0D-01, -1.8D-02, 1.7D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.317017 2 C s 35 6.043424 2 C s 52 -3.159785 2 C dzz 47 -3.127934 2 C dxx 50 -3.134241 2 C dyy 58 -2.860784 2 C dzz 56 -2.767158 2 C dyy 53 -2.732364 2 C dxx 31 -1.776322 2 C s 43 1.678938 2 C s Vector 150 Occ=0.000000D+00 E= 1.276434D+01 MO Center= -3.0D-01, 5.5D-02, -5.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.856681 1 N s 93 4.868450 4 N s 10 3.989067 1 N s 97 3.994346 4 N s 21 -2.297997 1 N dyy 108 -2.307465 4 N dyy 18 -2.279961 1 N dxx 110 -2.275070 4 N dzz 23 -2.253545 1 N dzz 105 -2.263814 4 N dxx Vector 151 Occ=0.000000D+00 E= 1.279923D+01 MO Center= -3.1D-01, 5.4D-02, -5.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.766377 1 N s 93 -4.757318 4 N s 10 4.290148 1 N s 97 -4.282907 4 N s 21 -2.309185 1 N dyy 108 2.307525 4 N dyy 18 -2.287719 1 N dxx 110 2.279493 4 N dzz 23 -2.262498 1 N dzz 105 2.257479 4 N dxx Vector 152 Occ=0.000000D+00 E= 1.774807D+01 MO Center= 6.8D-01, -1.2D-01, 1.2D+00, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 7.679586 3 O s 68 6.843579 3 O s 76 -3.313297 3 O dxx 79 -3.316895 3 O dyy 81 -3.317047 3 O dzz 82 -2.743025 3 O dxx 85 -2.752368 3 O dyy 87 -2.688467 3 O dzz 60 -1.992016 3 O s 72 -1.590921 3 O s Vector 153 Occ=0.000000D+00 E= 3.550848D+01 MO Center= 7.1D-02, -1.2D-02, 1.2D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.548539 2 C s 35 5.474399 2 C s 31 -4.573000 2 C s 56 -3.214812 2 C dyy 53 -3.066844 2 C dxx 58 -3.063761 2 C dzz 50 -2.867055 2 C dyy 47 -2.768710 2 C dxx 52 -2.738119 2 C dzz 30 2.554388 2 C s Vector 154 Occ=0.000000D+00 E= 5.055910D+01 MO Center= -3.0D-01, 5.6D-02, -5.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.428830 4 N s 10 4.403805 1 N s 93 3.653478 4 N s 6 3.629130 1 N s 89 -3.147523 4 N s 2 -3.127957 1 N s 111 -2.087861 4 N dxx 24 -2.009734 1 N dxx 29 -2.016596 1 N dzz 116 -1.971257 4 N dzz Vector 155 Occ=0.000000D+00 E= 5.103058D+01 MO Center= -3.1D-01, 5.4D-02, -5.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.927022 1 N s 97 -4.900035 4 N s 6 3.646022 1 N s 93 -3.624860 4 N s 2 -3.181342 1 N s 89 3.161583 4 N s 29 -2.143167 1 N dzz 14 -2.128867 1 N s 101 2.123769 4 N s 111 2.078598 4 N dxx Vector 156 Occ=0.000000D+00 E= 6.712563D+01 MO Center= 6.8D-01, -1.2D-01, 1.2D+00, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.841453 3 O s 64 5.248305 3 O s 60 -4.337524 3 O s 59 2.712078 3 O s 82 -2.485782 3 O dxx 85 -2.488023 3 O dyy 87 -2.452013 3 O dzz 76 -2.345350 3 O dxx 79 -2.347752 3 O dyy 81 -2.348330 3 O dzz Final MO vectors ---------------- global array: alpha evecs[1:156,1:156], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 -0.00002 0.55882 0.01884 -0.00005 -0.02761 -0.06988 2 0.00008 0.45719 0.01552 -0.00008 -0.04182 -0.10625 3 0.00004 0.00030 0.00014 0.00023 0.01809 0.01745 4 0.00001 0.00077 0.00004 -0.00001 0.00371 0.01523 5 0.00001 0.00017 -0.00003 0.00003 0.00544 -0.00641 6 0.00113 0.02307 0.00075 0.00054 0.12450 0.30643 7 -0.00004 -0.00012 -0.00062 -0.00065 0.02968 0.02910 8 -0.00005 -0.00059 -0.00004 0.00001 0.00707 0.02373 9 0.00009 -0.00011 0.00008 -0.00015 0.00798 -0.00762 10 -0.00639 0.04241 -0.00104 -0.00300 0.04748 0.15148 11 -0.00177 0.00363 -0.00134 -0.00122 0.01208 0.01408 12 -0.00045 -0.00127 0.00013 -0.00007 0.00315 0.00704 13 0.00252 -0.00064 -0.00038 -0.00138 0.00805 -0.00752 14 0.00442 -0.01773 0.00270 -0.01541 -0.01883 0.00743 15 0.00067 -0.00319 0.00176 -0.00258 -0.00807 -0.00235 16 0.00013 0.00025 0.00007 -0.00097 -0.00138 0.00024 17 -0.00005 0.00003 -0.00084 -0.00050 -0.00036 0.00156 18 0.00013 -0.00947 -0.00021 -0.00012 0.00395 0.00743 19 -0.00000 -0.00024 -0.00002 -0.00003 0.00003 -0.00075 20 0.00007 -0.00007 -0.00005 -0.00001 0.00103 -0.00138 21 0.00006 -0.00992 -0.00025 0.00001 -0.00059 0.00019 22 -0.00004 -0.00029 -0.00003 0.00004 -0.00051 -0.00265 23 0.00011 -0.00932 -0.00022 -0.00001 0.00110 0.00422 24 0.00042 -0.01806 -0.00097 -0.00204 0.01212 0.01919 25 0.00008 0.00063 -0.00018 -0.00028 -0.00007 0.00041 26 -0.00073 0.00048 0.00108 -0.00009 0.00387 -0.00645 27 0.00096 -0.01690 -0.00018 0.00040 0.00525 0.00825 28 0.00030 0.00066 0.00007 -0.00038 -0.00189 -0.00336 29 0.00070 -0.01851 -0.00038 0.00046 0.00842 0.01410 30 0.00003 0.00001 0.00001 0.56529 -0.07581 -0.02757 31 -0.00015 -0.00002 -0.00002 0.45319 -0.11020 -0.04082 32 0.00013 -0.00025 0.00007 -0.00003 0.03380 -0.05296 33 -0.00002 -0.00001 0.00004 0.00001 -0.00608 0.00945 34 0.00022 -0.00004 -0.00024 -0.00006 0.05852 -0.09114 35 0.00146 0.00405 0.00433 0.02905 0.26165 0.11911 36 0.00021 -0.00030 0.00057 0.00075 0.03650 -0.06689 37 -0.00004 -0.00007 0.00002 -0.00014 -0.00657 0.01192 38 0.00037 0.00050 0.00003 0.00131 0.06322 -0.11513 39 -0.00207 -0.00502 -0.00535 0.07441 0.10772 0.03512 40 -0.00417 0.00325 -0.00055 0.00170 -0.00747 -0.00189 41 0.00075 0.00030 -0.00072 -0.00030 0.00132 0.00034 42 -0.00723 0.00101 0.00330 0.00293 -0.01295 -0.00320 43 -0.00167 0.00568 0.00609 0.01453 0.02888 0.00785 44 0.00264 -0.00483 0.00264 -0.00116 -0.00200 -0.00168 45 -0.00047 -0.00077 0.00106 0.00020 0.00035 0.00029 46 0.00456 0.00054 -0.00375 -0.00200 -0.00348 -0.00281 47 -0.00013 -0.00019 0.00006 -0.01161 0.00719 0.00978 48 0.00002 0.00002 -0.00000 0.00003 -0.00087 0.00306 49 -0.00011 -0.00004 0.00026 0.00086 0.01754 -0.01858 50 -0.00021 0.00004 0.00004 -0.01285 -0.00651 -0.00102 51 -0.00001 -0.00004 0.00003 -0.00043 -0.00549 -0.00060 52 -0.00020 0.00013 -0.00011 -0.01114 0.01705 -0.00127 53 0.00046 0.00174 0.00292 -0.01986 -0.01566 0.01284 54 0.00007 -0.00001 -0.00011 -0.00001 -0.00185 -0.00012 55 0.00049 0.00101 0.00231 0.00088 0.01226 -0.01206 56 -0.00009 0.00106 0.00111 -0.02116 -0.01816 0.00276 57 -0.00024 -0.00064 -0.00043 -0.00042 -0.00170 0.00017 58 0.00072 0.00371 0.00292 -0.01938 -0.00851 0.00577 59 0.55266 -0.00001 -0.00001 -0.00010 -0.09518 0.05557 60 0.46338 0.00007 0.00008 -0.00015 -0.14645 0.08574 61 -0.00076 -0.00011 0.00000 -0.00018 -0.03509 0.01302 62 0.00014 -0.00001 0.00003 0.00003 0.00628 -0.00233 63 -0.00132 -0.00005 -0.00012 -0.00031 -0.06069 0.02259 64 0.02157 0.00017 0.00018 0.00105 0.42575 -0.25101 65 0.00058 0.00044 0.00003 0.00070 -0.05294 0.01984 66 -0.00010 0.00003 -0.00011 -0.00013 0.00948 -0.00356 67 0.00100 0.00026 0.00051 0.00121 -0.09156 0.03443 68 0.03776 -0.00531 -0.00569 -0.00665 0.27558 -0.18565 69 -0.00114 0.00131 0.00108 0.00181 -0.02486 0.00979 70 0.00020 -0.00036 -0.00008 -0.00033 0.00442 -0.00174 71 -0.00197 0.00188 0.00222 0.00313 -0.04313 0.01712 72 -0.00963 0.00169 0.00181 -0.01125 0.00593 -0.01683 73 -0.00014 -0.00051 -0.00038 0.00175 0.00138 0.00189 74 0.00003 0.00024 -0.00007 -0.00031 -0.00025 -0.00033 75 -0.00025 -0.00068 -0.00085 0.00303 0.00238 0.00320 76 -0.00693 0.00012 0.00006 -0.00004 0.00451 -0.00282 77 -0.00002 -0.00000 0.00001 -0.00003 -0.00102 0.00046 78 0.00021 0.00007 -0.00001 0.00027 0.00994 -0.00464 79 -0.00698 0.00006 0.00006 -0.00011 0.00209 -0.00220 80 -0.00004 -0.00001 -0.00002 -0.00005 -0.00171 0.00071 81 -0.00681 0.00007 0.00014 0.00011 0.01023 -0.00550 82 -0.01308 -0.00014 0.00045 0.00021 0.00939 -0.00519 83 -0.00001 0.00004 -0.00002 0.00028 -0.00162 0.00090 84 -0.00018 -0.00074 -0.00010 -0.00259 0.01744 -0.00723 85 -0.01301 0.00043 0.00045 0.00096 0.00546 -0.00309 86 0.00005 0.00006 0.00019 0.00047 -0.00302 0.00122 87 -0.01318 0.00023 -0.00034 -0.00129 0.01943 -0.00941 88 -0.00002 -0.01887 0.55882 -0.00005 -0.02756 -0.06955 89 0.00008 -0.01534 0.45720 -0.00008 -0.04174 -0.10574 90 -0.00001 -0.00009 -0.00008 -0.00009 -0.00473 -0.01561 91 -0.00001 0.00001 -0.00082 -0.00002 -0.00613 -0.01562 92 0.00004 0.00008 0.00023 0.00021 0.01760 0.00955 93 0.00114 -0.00081 0.02308 0.00055 0.12423 0.30497 94 0.00010 0.00038 0.00005 0.00019 -0.00867 -0.02328 95 0.00004 0.00004 0.00062 0.00007 -0.01088 -0.02489 96 0.00002 -0.00048 -0.00011 -0.00063 0.02829 0.01768 97 -0.00639 -0.00393 0.04221 -0.00299 0.04732 0.15080 98 0.00308 0.00049 -0.00222 -0.00057 0.00049 -0.01431 99 0.00021 -0.00001 0.00104 0.00038 -0.00544 -0.00709 100 -0.00024 -0.00156 0.00288 -0.00173 0.01378 0.00729 101 0.00443 0.00390 -0.01753 -0.01542 -0.01888 0.00754 102 -0.00040 -0.00171 0.00150 0.00094 0.00379 0.00242 103 -0.00018 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-0.02053 0.01476 -0.03459 0.00414 -0.01574 0.00785 52 0.06976 -0.11802 -2.73812 -0.02088 0.05296 -0.09291 53 -0.02648 0.00337 -3.06684 0.38417 -0.08853 0.01757 54 0.00361 0.02622 0.00207 -0.01449 0.01108 0.02748 55 -0.03152 -0.04276 0.01046 0.32063 -0.10355 -0.03928 56 0.00093 -0.09115 -3.21481 0.17521 0.00187 -0.07656 57 -0.00554 -0.02670 -0.03358 -0.09284 -0.01879 -0.02795 58 0.02915 -0.02481 -3.06376 0.56491 0.09249 -0.00874 59 0.00000 -0.06511 -0.00540 0.06425 0.00022 2.71208 60 -0.00000 -1.99202 0.01363 -0.07135 -0.00025 -4.33752 61 -0.01537 -0.00799 -0.00902 -0.01334 -0.01632 -0.01135 62 -0.00631 0.00143 0.00160 0.00242 -0.00552 0.00203 63 0.00819 -0.01377 -0.01560 -0.02315 0.00875 -0.01958 64 -0.00010 7.67959 0.03249 0.09235 0.00020 5.24830 65 0.04341 0.02603 0.08770 0.05168 0.05010 0.03956 66 0.01717 -0.00466 -0.01569 -0.00934 0.01756 -0.00708 67 -0.02313 0.04490 0.15165 0.08954 -0.02667 0.06829 68 -0.00085 6.84358 -0.62654 -0.95554 -0.00326 6.84145 69 -0.04191 -0.24152 0.13452 0.21081 0.00157 -0.24127 70 -0.03825 0.04329 -0.02428 -0.03768 -0.03968 0.04324 71 0.02107 -0.41737 0.23294 0.36472 -0.00287 -0.41695 72 0.00072 -1.59092 -1.49094 0.33150 0.00120 -1.66561 73 0.00807 -0.00442 0.26673 -0.08213 -0.00787 -0.01202 74 0.02878 0.00075 -0.04765 0.01450 0.03518 0.00211 75 -0.00234 -0.00770 0.46086 -0.14144 0.00710 -0.02083 76 -0.00400 -3.31330 0.01346 -0.00978 0.00494 -2.34535 77 -0.00200 0.00249 -0.00728 0.00124 -0.00185 0.00189 78 -0.00491 -0.00600 0.06311 0.00449 0.00562 -0.00479 79 0.00046 -3.31689 -0.00395 -0.01428 0.00010 -2.34775 80 -0.00509 -0.00106 -0.01086 -0.00244 -0.00115 -0.00070 81 0.00351 -3.31705 0.04988 -0.00736 -0.00517 -2.34833 82 -0.01870 -2.74302 0.05785 0.00640 -0.04940 -2.48578 83 0.00557 -0.01467 0.02983 0.00115 0.00770 -0.01068 84 -0.02120 0.09333 -0.26945 -0.08158 -0.05712 0.05727 85 -0.00039 -2.75237 0.13823 0.05472 0.00037 -2.48802 86 0.00196 -0.01049 0.04832 0.02407 -0.00695 -0.00478 87 0.01886 -2.68847 -0.09742 -0.03978 0.04882 -2.45201 88 0.10751 0.01041 0.00564 1.86925 -1.86552 -0.05628 89 1.31622 0.02128 -0.00881 -3.14752 3.16158 0.11184 90 -0.00878 -0.00333 0.00189 -0.01568 -0.00657 -0.00254 91 0.00883 -0.00180 0.00210 -0.00882 0.00681 -0.00208 92 0.00881 0.01496 0.00547 0.01762 0.00316 0.01101 93 -4.75732 0.10876 0.05886 3.65348 -3.62486 0.06285 94 0.04563 0.02721 0.02800 0.04439 0.04222 0.02392 95 -0.03577 0.00378 0.01278 0.03829 -0.03261 0.00492 96 -0.05038 -0.03162 -0.09902 -0.05499 -0.04742 -0.01637 97 -4.28291 -0.99930 -0.32759 4.42883 -4.90003 -1.20491 98 0.24881 0.47875 -0.11504 -0.21075 0.29374 0.52462 99 -0.09798 0.02088 0.05010 0.09371 -0.11361 0.02770 100 -0.44040 -0.05539 -0.14596 0.21021 -0.50255 -0.06227 101 1.65409 0.63944 -2.19193 -1.45553 2.12377 0.73398 102 -0.27823 -0.05514 0.18284 0.00122 -0.33520 -0.05996 103 0.01131 -0.02144 0.17346 -0.00941 -0.00265 -0.02492 104 0.34317 0.08411 -0.34276 -0.17358 0.40904 0.09256 105 2.25748 0.04598 -0.01306 -1.79862 1.82316 0.07589 106 0.00255 0.00346 -0.01283 -0.00324 0.00377 0.00351 107 -0.01692 0.00561 0.02937 0.01960 -0.02168 0.00525 108 2.30752 0.04642 0.00034 -1.85125 1.87246 0.07657 109 -0.01704 0.00142 0.00882 0.02318 -0.01715 -0.00093 110 2.27949 0.05387 -0.03019 -1.81556 1.83980 0.08912 111 1.97468 0.20432 -0.01331 -2.08786 2.07860 0.25273 112 -0.02763 -0.02953 0.00490 -0.00030 -0.03370 -0.03194 113 0.13710 -0.00247 0.22440 0.05641 0.14649 -0.01736 114 1.85062 0.17713 0.02851 -1.86903 1.96676 0.22896 115 0.07587 0.01916 0.08935 -0.04794 0.07030 0.01741 116 1.89056 0.04640 -0.15331 -1.97126 2.04345 0.08364 117 -0.03321 0.01105 -0.02470 -0.00877 -0.02050 0.00971 118 0.43421 -0.22519 0.08715 0.40468 0.44204 -0.22807 119 -0.08710 -0.09242 0.47876 0.04875 -0.03465 -0.10446 120 -0.21203 -0.14901 -0.02764 0.14370 -0.25855 -0.16780 121 -0.01442 0.00304 0.00284 -0.03880 -0.03034 0.00510 122 -0.00000 -0.00611 0.00491 0.00318 0.00328 -0.00645 123 0.04095 0.00312 0.00608 0.07998 0.07543 0.00028 124 0.07978 -0.01471 0.04178 0.07378 0.09934 -0.00907 125 -0.00422 0.02530 -0.00640 -0.01726 -0.00496 0.02650 126 -0.19622 0.09612 -0.08597 -0.25040 -0.23843 0.10282 127 -0.04451 -0.00587 -0.02064 -0.00665 -0.03140 -0.00479 128 0.44294 0.16492 -0.07888 0.27674 0.47598 0.19754 129 -0.08501 -0.02815 0.37748 -0.05068 -0.02802 -0.03128 130 0.11720 0.20167 -0.09348 -0.05405 0.15452 0.22309 131 -0.01020 -0.00170 -0.00398 -0.03139 -0.03454 0.00020 132 0.02189 0.00751 0.00300 0.03968 0.03832 0.00498 133 -0.03852 0.00337 -0.00980 -0.07280 -0.06499 0.00668 134 0.08097 0.00224 -0.01519 0.04850 0.10986 0.00582 135 -0.10950 -0.06483 -0.01172 -0.08088 -0.14254 -0.07356 136 0.17330 0.00882 0.03985 0.16276 0.22169 0.01279 137 0.04438 -0.00593 -0.02056 -0.00680 0.03128 -0.00486 138 -0.43892 0.16127 -0.08058 0.27833 -0.47030 0.19328 139 0.08422 -0.02992 0.37673 -0.05036 0.02693 -0.03324 140 -0.11726 0.20092 -0.09355 -0.05341 -0.15485 0.22234 141 0.02977 0.00300 -0.00675 -0.05045 0.04147 0.00511 142 0.01493 -0.00783 -0.00112 -0.02561 0.02491 -0.00599 143 0.03088 -0.00107 -0.00855 -0.06889 0.06679 0.00254 144 -0.11682 0.01157 0.04187 0.12288 -0.14597 0.01384 145 -0.07448 0.06234 0.00663 0.05140 -0.09701 0.07000 146 -0.16932 0.01501 0.00779 0.13417 -0.22197 0.02115 147 0.03311 0.01110 -0.02437 -0.00897 0.02035 0.00975 148 -0.43136 -0.22429 0.08591 0.40601 -0.43688 -0.22712 149 0.08628 -0.09168 0.48048 0.04733 0.03406 -0.10365 150 0.21225 -0.14900 -0.02726 0.14209 0.25937 -0.16781 151 -0.04234 0.00162 0.00322 0.08850 -0.07925 -0.00182 152 0.00508 0.00520 -0.00606 -0.01215 0.01218 0.00579 153 -0.00742 0.00497 0.00477 0.00516 -0.01003 0.00541 154 0.20695 0.08770 -0.09385 -0.25148 0.25156 0.09054 155 -0.02729 -0.03831 0.01602 0.04927 -0.03256 -0.04101 156 0.02590 0.03059 -0.00430 -0.05598 0.02915 0.03854 center of mass -------------- x = 0.04975401 y = -0.00874309 z = 0.08600246 moments of inertia (a.u.) ------------------ 164.461127687932 -5.368191287741 5.339598195934 -5.368191287741 330.418799039346 19.252315392160 5.339598195934 19.252315392160 173.485039227431 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -16.000000 -16.000000 32.000000 1 1 0 0 -1.039229 -0.519614 -0.519614 -0.000000 1 0 1 0 0.181673 0.090837 0.090837 -0.000000 1 0 0 1 -1.796100 -0.898050 -0.898050 -0.000000 2 2 0 0 -14.115491 -57.655412 -57.655412 101.195332 2 1 1 0 -1.633836 -1.548073 -1.548073 1.462310 2 1 0 1 -3.176355 2.039880 2.039880 -7.256115 2 0 2 0 -19.565676 -10.880285 -10.880285 2.194895 2 0 1 1 0.942091 5.353710 5.353710 -9.765329 2 0 0 2 -17.383631 -54.493820 -54.493820 91.604009 Task times cpu: 129.4s wall: 129.4s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-C1H4N2O1-89239.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 16 is plotted max element 0.37271136043725156 Task times cpu: 1.4s wall: 1.4s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-C1H4N2O1-89239.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 17 is plotted max element 9.3711662463137335E-002 Task times cpu: 1.4s wall: 1.4s 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: 334 334 9.75e+04 5963 5.31e+04 0 0 2.41e+04 number of processes/call 1.00e+00 1.01e+00 1.00e+00 0.00e+00 0.00e+00 bytes total: 3.28e+08 4.75e+07 1.95e+08 0.00e+00 0.00e+00 1.93e+05 bytes remote: 3.61e+06 9.88e+05 4.07e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 7008768 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 24 51 current total bytes 0 0 maximum total bytes 80152 29376600 maximum total K-bytes 81 29377 maximum total M-bytes 1 30 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, 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: 132.2s wall: 132.2s # MYMACHINENAME: Eric Bylaska - we20961.emsl.pnl.gov :MYMACHINENAME