argument 1 = /people/bylaska/Work/SNWC/tifany-164932-perm/tifany-164932.nw ============================== echo of input deck ============================== permanent_dir /people/bylaska/Work/SNWC/tifany-164932-perm scratch_dir /people/bylaska/Work/SNWC/tifany-164932-perm ######################### START NWCHEM INPUT DECK - NWJOB 800275 ######################## # # queue_nwchem_JobId: 62e98c9e26eb999d399a7d68 # queue_nwchem_restart_count: 0 # #nwchem_input tifany-164932.nw #nwchem_output tifany-164932.out00 #nwchem_done tifany-164932.done # #mformula_off # #transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube # #permdir tifany-164932-perm #deletescratch yes #queuesave no # #machine econstance #cputime 23:00:00 #ncpus 48 #queue regular #account mq_bylaska # ######################### START NWCHEM INPUT DECK - NWJOB 164932 ######################## # # NWChemJobId: 62dd75ba49b7c821bcbcbb16 # # NWChem Input Generation (tnt_submit5) - The current time is Sun Jul 24 09:39:16 2022 # - adding tag homolumoresubmitjob:73401:homolumoresubmitjob osmiles:O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2]:osmiles to input deck. # # - pubchem_synonyms = ['2,4,6-TRINITROTOLUENE', 'Trinitrotoluene', 'Trotyl', '2-Methyl-1,3,5-trinitrobenzene', '118-96-7', 's-Trinitrotoluol', 's-Trinitrotoluene', 'Tolite', 'Tritol', 'sym-Trinitrotoluol', 'trinitrotoluol', 'Trojnitrotoluen', 'Gradetol' # # - queue_number = 164932 # - mformula = C7H4N3O6 # - name = /srv/arrows/Projects/Work/homolumo-73401.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD:o-cresol} calculation_type{cb} ^{-1} basisHZ{default} property{mo_coefficients} # - smiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2] # - csmiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2] # - InChI = InChI=1S/C7H4N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H2 # - InChIKey = RJHXDPSAGCSDQH-UHFFFAOYSA-N # - pubchem_cid = 8376 # - pubchem_smiles = CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] # - pubchem_iupac = 2-methyl-1,3,5-trinitrobenzene # - pubchem_synonym0 = 2,4,6-TRINITROTOLUENE # - 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-SMD:o-cresol # - charge = -1 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - = # - 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 O # # # # | | | | | # | | | | | # | | | | | # | | | | | # | # | # N __ N # _ __ _/ \_ _ __ # _/ _ \_ __/ __ \__ _/ __ \_ # __/ _/ \_ _/ __/ \__ _/ \_ \_ # __/ \_ _/ __/ \_ _/ \_ # O \_/ _/ \___/ O # | | # | | | # | | | # | | | # | | | # | | | # | | | # | | | # H |_ __ _ # _/ \_ \__ _/ \_ # __ __/ \__ \__ _/ \_ # \__ __/ \__ \_ __/ \_ # \_ _/ \_ _/ \__ # \_./ \__/ H # | | # | | # | | # | | # | | # | | # | | # # # H N # _ _ # _/ \_ # __/ _/ \_ \__ # _/ \_ # O / \ O # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C7H4N3O6 charge=-1 mult=1" # #vtag= homolumoresubmitjob:73401:homolumoresubmitjob osmiles:O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2]:osmiles echo start dft-b3lyp-164932 memory 1900 mb charge -1 geometry units angstroms print xyz noautosym noautoz C -0.710275 1.202894 -0.011433 C -1.393459 2.361021 0.130621 H -0.875111 3.299594 0.164876 H -2.464545 2.358579 0.191359 C 0.770598 1.109191 -0.069475 N 1.618100 2.275738 -0.221673 O 1.111879 3.352808 -0.557273 O 2.837569 2.159000 -0.020745 C 1.450570 -0.075458 0.017537 C 0.766690 -1.291327 0.103642 N 1.491261 -2.514388 0.176335 O 2.733163 -2.470594 0.194601 O 0.855428 -3.581236 0.222865 C -0.630176 -1.305904 0.053851 C -1.342495 -0.140570 -0.032465 N -2.776679 -0.322970 -0.144702 O -3.484067 0.632227 -0.485219 O -3.257120 -1.442300 0.094295 H 2.526208 -0.069238 -0.003101 H -1.154025 -2.245587 0.061371 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 cosmo do_cosmo_smd .true. solvent o-cresol end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-b3lyp-164932.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 58 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-164932.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 59 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 164932 ######################## # queue_name: nwchem :queue_name # label:tifany-164932.nw curdir=raspberry:/Projects/ForTifany/tifany-164932 :label # ARROWS_PASSWORD:05291999:ARROWS_PASSWORD #submit_machine:raspberry:submit_machine submit_dir:/media/Arrows/ForTifany/tifany-164932:submit_dir ######################### END NWCHEM INPUT DECK - NWJOB 800275 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.0.1 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2020 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 = node021.local program = /scratch/nwchem date = Wed Aug 3 08:18:13 2022 compiled = Thu_Jul_14_23:58:04_2022 source = /people/bylaska/nwchem-releases/nwchem nwchem branch = 7.0.0 nwchem revision = nwchem_on_git-4026-g569e87ce0e ga revision = 5.8.1 use scalapack = F input = /people/bylaska/Work/SNWC/tifany-164932-perm/tifany-164932.nw prefix = dft-b3lyp-164932. data base = /people/bylaska/Work/SNWC/tifany-164932-perm/dft-b3lyp-164932.db status = startup nproc = 48 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /people/bylaska/Work/SNWC/tifany-164932-perm 0 scratch = /people/bylaska/Work/SNWC/tifany-164932-perm NWChem Input Module ------------------- swnc: cb theory=dft xc=b3lyp formula=C7H4N3O6 charge=-1 mult=1 -------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.71205617 1.20489113 0.02486191 2 C 6.0000 -1.39524017 2.36301813 0.16691591 3 H 1.0000 -0.87689217 3.30159113 0.20117091 4 H 1.0000 -2.46632617 2.36057613 0.22765391 5 C 6.0000 0.76881683 1.11118813 -0.03318009 6 N 7.0000 1.61631883 2.27773513 -0.18537809 7 O 8.0000 1.11009783 3.35480513 -0.52097809 8 O 8.0000 2.83578783 2.16099713 0.01554991 9 C 6.0000 1.44878883 -0.07346087 0.05383191 10 C 6.0000 0.76490883 -1.28932987 0.13993691 11 N 7.0000 1.48947983 -2.51239087 0.21262991 12 O 8.0000 2.73138183 -2.46859687 0.23089591 13 O 8.0000 0.85364683 -3.57923887 0.25915991 14 C 6.0000 -0.63195717 -1.30390687 0.09014591 15 C 6.0000 -1.34427617 -0.13857287 0.00382991 16 N 7.0000 -2.77846017 -0.32097287 -0.10840709 17 O 8.0000 -3.48584817 0.63422413 -0.44892409 18 O 8.0000 -3.25890117 -1.44030287 0.13058991 19 H 1.0000 2.52442683 -0.06724087 0.03319391 20 H 1.0000 -1.15580617 -2.24358987 0.09766591 Atomic Mass ----------- C 12.000000 H 1.007825 N 14.003070 O 15.994910 Effective nuclear repulsion energy (a.u.) 1079.7031600026 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 -0.0000000000 -0.0000000000 XYZ format geometry ------------------- 20 geometry C -0.71205617 1.20489113 0.02486191 C -1.39524017 2.36301813 0.16691591 H -0.87689217 3.30159113 0.20117091 H -2.46632617 2.36057613 0.22765391 C 0.76881683 1.11118813 -0.03318009 N 1.61631883 2.27773513 -0.18537809 O 1.11009783 3.35480513 -0.52097809 O 2.83578783 2.16099713 0.01554991 C 1.44878883 -0.07346087 0.05383191 C 0.76490883 -1.28932987 0.13993691 N 1.48947983 -2.51239087 0.21262991 O 2.73138183 -2.46859687 0.23089591 O 0.85364683 -3.57923887 0.25915991 C -0.63195717 -1.30390687 0.09014591 C -1.34427617 -0.13857287 0.00382991 N -2.77846017 -0.32097287 -0.10840709 O -3.48584817 0.63422413 -0.44892409 O -3.25890117 -1.44030287 0.13058991 H 2.52442683 -0.06724087 0.03319391 H -1.15580617 -2.24358987 0.09766591 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 C | 2.55510 | 1.35210 3 H | 2 C | 2.02719 | 1.07274 4 H | 2 C | 2.02732 | 1.07281 5 C | 1 C | 2.80619 | 1.48497 6 N | 5 C | 2.73994 | 1.44992 7 O | 6 N | 2.33667 | 1.23651 8 O | 6 N | 2.34593 | 1.24141 9 C | 5 C | 2.58646 | 1.36870 10 C | 9 C | 2.64119 | 1.39766 11 N | 10 C | 2.68990 | 1.42343 12 O | 11 N | 2.34857 | 1.24281 13 O | 11 N | 2.34860 | 1.24282 14 C | 10 C | 2.64151 | 1.39783 15 C | 1 C | 2.80613 | 1.48494 15 C | 14 C | 2.58613 | 1.36852 16 N | 15 C | 2.74027 | 1.45009 17 O | 16 N | 2.33651 | 1.23643 18 O | 16 N | 2.34573 | 1.24131 19 H | 9 C | 2.03307 | 1.07585 20 H | 14 C | 2.03308 | 1.07586 ------------------------------------------------------------------------------ number of included internuclear distances: 20 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 C | 1 C | 5 C | 124.20 2 C | 1 C | 15 C | 124.15 5 C | 1 C | 15 C | 111.53 1 C | 2 C | 3 H | 120.57 1 C | 2 C | 4 H | 120.56 3 H | 2 C | 4 H | 118.86 1 C | 5 C | 6 N | 122.43 1 C | 5 C | 9 C | 123.20 6 N | 5 C | 9 C | 114.37 5 C | 6 N | 7 O | 119.34 5 C | 6 N | 8 O | 118.79 7 O | 6 N | 8 O | 121.87 5 C | 9 C | 10 C | 120.92 5 C | 9 C | 19 H | 119.37 10 C | 9 C | 19 H | 119.70 9 C | 10 C | 11 N | 120.10 9 C | 10 C | 14 C | 119.73 11 N | 10 C | 14 C | 120.10 10 C | 11 N | 12 O | 118.63 10 C | 11 N | 13 O | 118.62 12 O | 11 N | 13 O | 122.75 10 C | 14 C | 15 C | 120.90 10 C | 14 C | 20 H | 119.70 15 C | 14 C | 20 H | 119.39 1 C | 15 C | 14 C | 123.22 1 C | 15 C | 16 N | 122.41 14 C | 15 C | 16 N | 114.37 15 C | 16 N | 17 O | 119.34 15 C | 16 N | 18 O | 118.77 17 O | 16 N | 18 O | 121.89 ------------------------------------------------------------------------------ number of included internuclear angles: 30 ============================================================================== library name resolved from: .nwchemrc library file name is: < /people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/> Basis "ao basis" -> "" (spherical) ----- 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" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d NWChem DFT Module ----------------- swnc: cb theory=dft xc=b3lyp formula=C7H4N3O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d solvent parameters solvname_short: o-cresol solvname_long: o-cresol dielec: 6.7600 dielecinf: 2.3596 nonaqueous SMD model solvent descriptors dielec: 6.7600 sola: 0.5200 solb: 0.3000 solc: 0.7500 solg: 53.1100 solh: 0.0000 soln: 1.5361 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 6.76 screen = (eps-1)/(eps ) = 0.85207 surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -1.34559106 2.27691408 0.04698220 1.850 2 -2.63662162 4.46545677 0.31542534 1.850 3 -1.65708593 6.23910256 0.38015790 1.200 4 -4.66068067 4.46084206 0.43020352 1.200 5 1.45285314 2.09984109 -0.06270127 1.850 6 3.05439969 4.30429527 -0.35031379 1.890 7 2.09778071 6.33966244 -0.98450583 1.520 8 5.35886195 4.08369244 0.02938507 1.520 9 2.73781390 -0.13882091 0.10172757 1.850 10 1.44546809 -2.43648016 0.26444242 1.850 11 2.81470874 -4.74773032 0.40181227 1.890 12 5.16156322 -4.66497166 0.43633001 1.520 13 1.61315859 -6.76378071 0.48974122 1.520 14 -1.19422590 -2.46402670 0.17035107 1.850 15 -2.54031362 -0.26186475 0.00723749 1.850 16 -5.25052840 -0.60655077 -0.20485969 1.890 17 -6.58729789 1.19850982 -0.84834351 1.520 18 -6.15843024 -2.72177776 0.24677915 1.520 19 4.77047498 -0.12706682 0.06272740 1.200 20 -2.18415696 -4.23977008 0.18456181 1.200 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 24, 0 ) 0 2 ( 59, 0 ) 0 3 ( 40, 0 ) 0 4 ( 42, 0 ) 0 5 ( 26, 0 ) 0 6 ( 46, 0 ) 0 7 ( 63, 0 ) 0 8 ( 70, 0 ) 0 9 ( 37, 0 ) 0 10 ( 26, 0 ) 0 11 ( 47, 0 ) 0 12 ( 75, 0 ) 0 13 ( 74, 0 ) 0 14 ( 39, 0 ) 0 15 ( 26, 0 ) 0 16 ( 48, 0 ) 0 17 ( 64, 0 ) 0 18 ( 72, 0 ) 0 19 ( 42, 0 ) 0 20 ( 43, 0 ) 0 number of -cosmo- surface points = 963 molecular surface = 204.231 angstrom**2 molecular volume = 113.230 angstrom**3 -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 4.50000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 6.000 1.850 2 6.000 1.850 3 1.000 1.200 4 1.000 1.200 5 6.000 1.850 6 7.000 1.890 7 8.000 1.520 8 8.000 1.520 9 6.000 1.850 10 6.000 1.850 11 7.000 1.890 12 8.000 1.520 13 8.000 1.520 14 6.000 1.850 15 6.000 1.850 16 7.000 1.890 17 8.000 1.520 18 8.000 1.520 19 1.000 1.200 20 1.000 1.200 ...... end of -cosmo- initialization ...... G(SMD-CDS) energy (kcal/mol) = 13.423 SMD-CDS SASA (angstrom**2) = 242.617 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 20 No. of electrons : 116 Alpha electrons : 58 Beta electrons : 58 Charge : -1 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: 472 number of shells: 200 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 16.0 434 H 0.35 45 16.0 434 N 0.65 49 17.0 434 O 0.60 49 19.0 434 Grid pruning is: on Number of quadrature shells: 964 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 7 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 5.14572E-07 Largest S eigenvalue : 8.85525E-06 !! The overlap matrix has 7 vectors deemed linearly dependent with eigenvalues: 5.15D-07 1.02D-06 1.38D-06 1.87D-06 2.70D-06 3.28D-06 8.86D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -877.27371612 Renormalizing density from 115.00 to 116 Non-variational initial energy ------------------------------ Total energy = -890.715824 1-e energy = -3376.357288 2-e energy = 1405.938304 HOMO = -0.005028 LUMO = 0.103028 Time after variat. SCF: 10.8 Time prior to 1st pass: 10.9 Grid integrated density: 115.990512386265 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62243902 Stack Space remaining (MW): 62.26 62256140 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -884.0215813434 -1.96D+03 2.31D+01 1.02D+01 19.8 d= 0,ls=0.5,diis 2 -875.4876981265 8.53D+00 2.54D+00 5.74D+01 30.7 d= 0,ls=0.5,diis 3 -878.9115642220 -3.42D+00 2.50D+00 2.24D+01 42.2 d= 0,ls=0.5,diis 4 -880.0797689613 -1.17D+00 5.72D+00 1.51D+01 53.4 d= 0,ls=0.5,diis 5 -881.1576606003 -1.08D+00 5.52D+00 1.29D+01 64.5 Grid integrated density: 115.999816697490 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 6 -881.9973733625 -8.40D-01 4.06D+00 9.69D+00 75.7 Grid integrated density: 115.999748539055 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 7 -882.5631566194 -5.66D-01 1.56D+00 6.69D+00 86.4 Grid integrated density: 115.999716980433 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 8 -882.8035369288 -2.40D-01 4.73D-01 5.40D+00 97.0 Grid integrated density: 115.999706443852 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 9 -882.9012060498 -9.77D-02 2.28D-01 4.93D+00 107.7 Grid integrated density: 115.999701964446 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 10 -882.9615869468 -6.04D-02 7.10D-02 4.58D+00 118.3 Grid integrated density: 115.999700787081 Requested integration accuracy: 0.10E-05 Resetting Diis d= 0,ls=0.5,diis 11 -882.9862011154 -2.46D-02 1.36D+01 4.48D+00 129.2 d= 0,ls=0.5,diis 12 -884.7518261443 -1.77D+00 2.33D-03 4.89D-01 138.5 d= 0,ls=0.5,diis 13 -884.8012714154 -4.94D-02 1.08D-03 1.75D-01 147.5 d= 0,ls=0.5,diis 14 -884.8135019737 -1.22D-02 4.50D-04 1.96D-02 156.6 d= 0,ls=0.5,diis 15 -884.8157086809 -2.21D-03 2.92D-04 3.23D-03 165.8 d= 0,ls=0.5,diis 16 -884.8162735739 -5.65D-04 1.72D-04 5.64D-04 174.9 d= 0,ls=0.5,diis 17 -884.8164805329 -2.07D-04 9.50D-05 1.81D-04 183.9 d= 0,ls=0.5,diis 18 -884.8165862682 -1.06D-04 5.45D-05 9.22D-05 193.1 d= 0,ls=0.5,diis 19 -884.8166459702 -5.97D-05 3.35D-05 6.31D-05 202.2 d= 0,ls=0.5,diis 20 -884.8166824305 -3.65D-05 2.33D-05 3.46D-05 211.4 d= 0,ls=0.5,diis 21 -884.8167040039 -2.16D-05 1.62D-05 2.26D-05 220.6 d= 0,ls=0.5,diis 22 -884.8167173073 -1.33D-05 1.19D-05 1.37D-05 229.8 d= 0,ls=0.5,diis 23 -884.8167250927 -7.79D-06 8.69D-06 1.09D-05 238.9 d= 0,ls=0.5,diis 24 -884.8167300809 -4.99D-06 6.93D-06 7.45D-06 248.0 d= 0,ls=0.5,diis 25 -884.8167331910 -3.11D-06 4.94D-06 5.28D-06 257.1 d= 0,ls=0.5,diis 26 -884.8167352558 -2.06D-06 3.90D-06 3.25D-06 266.2 d= 0,ls=0.5,diis 27 -884.8167363516 -1.10D-06 2.98D-06 3.30D-06 275.2 d= 0,ls=0.5,diis 28 -884.8167371179 -7.66D-07 2.28D-06 2.71D-06 284.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62240022 Stack Space remaining (MW): 62.26 62256140 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.5,diis 1 -884.8620515633 -4.53D-02 1.11D-03 7.27D-03 303.0 d= 0,ls=0.5,diis 2 -884.8635397778 -1.49D-03 5.40D-04 2.35D-03 312.7 d= 0,ls=0.5,diis 3 -884.8639168217 -3.77D-04 2.84D-04 3.44D-04 322.6 d= 0,ls=0.5,diis 4 -884.8640198046 -1.03D-04 1.27D-04 1.09D-04 332.5 d= 0,ls=0.5,diis 5 -884.8640686680 -4.89D-05 5.95D-05 4.85D-05 342.6 d= 0,ls=0.5,diis 6 -884.8640950725 -2.64D-05 2.84D-05 2.32D-05 352.3 d= 0,ls=0.5,diis 7 -884.8641094066 -1.43D-05 1.53D-05 1.26D-05 362.3 d= 0,ls=0.5,diis 8 -884.8641180767 -8.67D-06 9.98D-06 7.85D-06 372.1 d= 0,ls=0.5,diis 9 -884.8641229741 -4.90D-06 6.74D-06 5.65D-06 381.9 d= 0,ls=0.5,diis 10 -884.8641256414 -2.67D-06 4.94D-06 3.46D-06 391.9 d= 0,ls=0.5,diis 11 -884.8641271105 -1.47D-06 3.48D-06 2.74D-06 401.8 d= 0,ls=0.5,diis 12 -884.8641280315 -9.21D-07 2.51D-06 1.65D-06 411.7 Total DFT energy = -884.864128521921 One electron energy = -3380.687061609709 Coulomb energy = 1515.457629120452 Exchange-Corr. energy = -111.909498171563 Nuclear repulsion energy = 1079.703160002562 COSMO energy = 12.571642136338 Numeric. integr. density = 116.000008948089 Total iterative time = 410.1s COSMO-SMD solvation results --------------------------- Reference for the SMD model: Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 internal energy in gas = -884.816737671409 internal energy in solvent = -884.814043368160 delta internal energy = 0.002694303250 ( 1.69 kcal/mol) total free energy in solvent = -884.885519916621 polarization energy contribution = -0.071476548461 ( -44.85 kcal/mol) total free energy in solvent including G(SMD-CDS) = -884.864128521921 G(SMD-CDS) energy contribution = 0.021391394700 ( 13.42 kcal/mol) 1 M fixed-concentration free energy of solvation = -0.047390850511 ( -29.74 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.915314D+01 MO Center= -3.5D+00, 6.3D-01, -4.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 399 0.551300 17 O s 400 0.469673 17 O s 385 -0.029931 16 N s 412 0.028640 17 O s Vector 2 Occ=2.000000D+00 E=-1.915283D+01 MO Center= 1.1D+00, 3.4D+00, -5.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 0.551300 7 O s 130 0.469672 7 O s 115 -0.029973 6 N s 142 0.028663 7 O s Vector 3 Occ=2.000000D+00 E=-1.914787D+01 MO Center= -3.3D+00, -1.4D+00, 1.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 0.551306 18 O s 427 0.469676 18 O s 385 -0.026752 16 N s 439 0.026523 18 O s Vector 4 Occ=2.000000D+00 E=-1.914757D+01 MO Center= 2.8D+00, 2.2D+00, 1.6D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.551305 8 O s 157 0.469674 8 O s 115 -0.026774 6 N s 169 0.026505 8 O s Vector 5 Occ=2.000000D+00 E=-1.914705D+01 MO Center= 2.6D+00, -2.5D+00, 2.3D-01, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 264 0.533456 12 O s 265 0.454447 12 O s 291 -0.139165 13 O s 292 -0.118512 13 O s 277 0.027782 12 O s Vector 6 Occ=2.000000D+00 E=-1.914700D+01 MO Center= 9.7D-01, -3.5D+00, 2.6D-01, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.533457 13 O s 292 0.454471 13 O s 264 0.139167 12 O s 265 0.118602 12 O s 250 -0.034191 11 N s 304 0.026094 13 O s Vector 7 Occ=2.000000D+00 E=-1.454583D+01 MO Center= -2.8D+00, -3.2D-01, -1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 0.557533 16 N s 373 0.465539 16 N s Vector 8 Occ=2.000000D+00 E=-1.454559D+01 MO Center= 1.6D+00, 2.3D+00, -1.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 0.557533 6 N s 103 0.465538 6 N s Vector 9 Occ=2.000000D+00 E=-1.454238D+01 MO Center= 1.5D+00, -2.5D+00, 2.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 237 0.557537 11 N s 238 0.465521 11 N s Vector 10 Occ=2.000000D+00 E=-1.023468D+01 MO Center= -1.3D+00, -1.2D-01, 3.4D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 345 0.559444 15 C s 346 0.460042 15 C s 75 -0.062569 5 C s 76 -0.051334 5 C s 354 -0.027357 15 C s Vector 11 Occ=2.000000D+00 E=-1.023461D+01 MO Center= 7.4D-01, 1.1D+00, -3.3D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.559440 5 C s 76 0.460064 5 C s 345 0.062525 15 C s 346 0.051536 15 C s 84 -0.027290 5 C s Vector 12 Occ=2.000000D+00 E=-1.022524D+01 MO Center= 7.6D-01, -1.3D+00, 1.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.562799 10 C s 211 0.462859 10 C s 215 0.025240 10 C s Vector 13 Occ=2.000000D+00 E=-1.021068D+01 MO Center= -7.1D-01, 1.2D+00, 2.5D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.562967 1 C s 2 0.462892 1 C s 10 -0.031199 1 C s 6 0.025679 1 C s Vector 14 Occ=2.000000D+00 E=-1.020621D+01 MO Center= 1.1D+00, -2.6D-01, 5.9D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 183 0.518735 9 C s 184 0.426643 9 C s 318 -0.218340 14 C s 319 -0.179494 14 C s Vector 15 Occ=2.000000D+00 E=-1.020618D+01 MO Center= -3.2D-01, -1.1D+00, 8.5D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 318 0.518682 14 C s 319 0.426684 14 C s 183 0.218212 9 C s 184 0.179592 9 C s Vector 16 Occ=2.000000D+00 E=-1.015138D+01 MO Center= -1.4D+00, 2.4D+00, 1.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.562867 2 C s 29 0.462956 2 C s 10 -0.033671 1 C s Vector 17 Occ=2.000000D+00 E=-1.221922D+00 MO Center= -2.9D+00, -2.7D-01, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 377 0.400948 16 N s 404 0.268696 17 O s 431 0.256387 18 O s 408 0.197299 17 O s 435 0.190004 18 O s 385 0.184321 16 N s 373 -0.141339 16 N s 381 0.137578 16 N s 412 -0.095995 17 O s 400 -0.094928 17 O s Vector 18 Occ=2.000000D+00 E=-1.221568D+00 MO Center= 1.6D+00, 2.4D+00, -2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 0.401037 6 N s 134 0.268648 7 O s 161 0.256416 8 O s 138 0.198020 7 O s 165 0.190003 8 O s 115 0.187786 6 N s 103 -0.141350 6 N s 111 0.137903 6 N s 130 -0.094933 7 O s 142 -0.094447 7 O s Vector 19 Occ=2.000000D+00 E=-1.216212D+00 MO Center= 1.6D+00, -2.7D+00, 2.3D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 0.407727 11 N s 269 0.264103 12 O s 296 0.264029 13 O s 273 0.194905 12 O s 300 0.194759 13 O s 250 0.192879 11 N s 238 -0.143813 11 N s 246 0.139725 11 N s 265 -0.093432 12 O s 292 -0.093403 13 O s Vector 20 Occ=2.000000D+00 E=-1.046189D+00 MO Center= -3.0D+00, -3.3D-01, -1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 -0.360229 18 O s 404 0.355559 17 O s 435 -0.301660 18 O s 408 0.298321 17 O s 379 0.195233 16 N py 375 0.136530 16 N py 427 0.125440 18 O s 400 -0.123686 17 O s 412 -0.101823 17 O s 439 0.097897 18 O s Vector 21 Occ=2.000000D+00 E=-1.045824D+00 MO Center= 1.7D+00, 2.5D+00, -2.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 -0.360105 8 O s 134 0.355522 7 O s 165 -0.301968 8 O s 138 0.298784 7 O s 108 -0.161775 6 N px 157 0.125401 8 O s 130 -0.123686 7 O s 104 -0.113082 6 N px 109 0.113292 6 N py 142 -0.104773 7 O s Vector 22 Occ=2.000000D+00 E=-1.041870D+00 MO Center= 1.7D+00, -2.8D+00, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 0.361091 12 O s 296 -0.361139 13 O s 273 0.307559 12 O s 300 -0.307589 13 O s 243 0.177329 11 N px 265 -0.125734 12 O s 292 0.125751 13 O s 239 0.123594 11 N px 244 0.104876 11 N py 277 -0.099382 12 O s Vector 23 Occ=2.000000D+00 E=-9.031068D-01 MO Center= 1.1D-01, -1.9D-01, 4.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 0.223923 10 C s 80 0.199342 5 C s 188 0.199440 9 C s 323 0.199538 14 C s 350 0.199684 15 C s 6 0.161452 1 C s 219 0.118038 10 C s 115 -0.117184 6 N s 385 -0.117467 16 N s 84 0.113398 5 C s Vector 24 Occ=2.000000D+00 E=-8.344189D-01 MO Center= -3.3D-01, 3.9D-01, -4.6D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 350 -0.257705 15 C s 80 0.242288 5 C s 385 0.175848 16 N s 188 0.168770 9 C s 115 -0.163886 6 N s 323 -0.160471 14 C s 378 -0.131140 16 N px 381 -0.131159 16 N s 111 0.122755 6 N s 354 -0.122604 15 C s Vector 25 Occ=2.000000D+00 E=-8.336424D-01 MO Center= 4.1D-01, -5.3D-01, 8.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 0.280806 10 C s 250 -0.198738 11 N s 6 -0.193085 1 C s 80 -0.155901 5 C s 246 0.141924 11 N s 350 -0.128324 15 C s 244 0.127458 11 N py 296 -0.123349 13 O s 269 -0.121979 12 O s 115 0.119559 6 N s Vector 26 Occ=2.000000D+00 E=-7.550145D-01 MO Center= -6.5D-01, 1.1D+00, 6.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.289101 1 C s 33 0.285439 2 C s 37 0.160511 2 C s 10 0.151559 1 C s 29 -0.110485 2 C s 2 -0.108876 1 C s 111 -0.101296 6 N s 381 -0.101205 16 N s 107 -0.099289 6 N s 377 -0.099297 16 N s Vector 27 Occ=2.000000D+00 E=-7.281533D-01 MO Center= 3.1D-01, -5.3D-01, 3.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 0.199560 11 N s 246 0.186972 11 N s 111 0.152590 6 N s 381 0.153111 16 N s 107 0.149603 6 N s 377 0.150082 16 N s 269 -0.138929 12 O s 273 -0.138524 12 O s 296 -0.138843 13 O s 300 -0.138356 13 O s Vector 28 Occ=2.000000D+00 E=-7.066796D-01 MO Center= 7.0D-02, -1.1D-01, -9.2D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 188 0.275155 9 C s 323 -0.274652 14 C s 192 0.164629 9 C s 327 -0.164509 14 C s 107 -0.155625 6 N s 377 0.155251 16 N s 111 -0.144054 6 N s 381 0.143896 16 N s 138 0.123153 7 O s 408 -0.122934 17 O s Vector 29 Occ=2.000000D+00 E=-6.340197D-01 MO Center= -3.9D-01, 6.6D-01, 9.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.288911 2 C s 37 0.176958 2 C s 10 -0.154955 1 C s 242 -0.154087 11 N s 6 -0.131089 1 C s 8 0.129904 1 C py 246 -0.119765 11 N s 273 0.114285 12 O s 300 0.114255 13 O s 80 -0.111366 5 C s Vector 30 Occ=2.000000D+00 E=-5.922332D-01 MO Center= -1.9D-01, 7.4D-02, -7.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 408 0.186178 17 O s 138 0.172414 7 O s 404 0.163701 17 O s 215 -0.156530 10 C s 134 0.152044 7 O s 242 0.151183 11 N s 377 -0.150884 16 N s 273 -0.138937 12 O s 107 -0.136586 6 N s 300 -0.135920 13 O s Vector 31 Occ=2.000000D+00 E=-5.908078D-01 MO Center= -3.6D-01, 8.2D-01, -9.9D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 -0.192757 8 O s 107 0.188149 6 N s 435 0.185129 18 O s 138 -0.179047 7 O s 377 -0.177150 16 N s 161 -0.172597 8 O s 408 0.165340 17 O s 431 0.165955 18 O s 111 0.156845 6 N s 134 -0.152804 7 O s Vector 32 Occ=2.000000D+00 E=-5.643674D-01 MO Center= 8.2D-01, -1.4D+00, 1.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 273 0.206409 12 O s 300 0.206186 13 O s 269 0.176567 12 O s 296 0.176271 13 O s 242 -0.157161 11 N s 244 0.153914 11 N py 270 0.133195 12 O px 246 -0.127514 11 N s 297 -0.126853 13 O px 165 0.120227 8 O s Vector 33 Occ=2.000000D+00 E=-5.388254D-01 MO Center= -1.5D-01, 5.9D-02, -3.2D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 -0.118875 11 N px 380 -0.118721 16 N pz 379 -0.113347 16 N py 300 0.109642 13 O s 110 0.108479 6 N pz 273 -0.108033 12 O s 190 -0.098444 9 C py 216 0.096011 10 C px 352 -0.095079 15 C py 435 -0.095552 18 O s Vector 34 Occ=2.000000D+00 E=-5.335356D-01 MO Center= -1.8D-01, 3.8D-01, -7.2D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 0.200393 6 N pz 380 0.197174 16 N pz 106 0.131427 6 N pz 245 0.130510 11 N pz 376 0.129314 16 N pz 114 0.124182 6 N pz 384 0.122314 16 N pz 164 0.109890 8 O pz 434 0.107440 18 O pz 137 0.100136 7 O pz Vector 35 Occ=2.000000D+00 E=-5.299527D-01 MO Center= -1.0D-01, 1.9D-01, -6.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 -0.137588 16 N pz 110 0.136151 6 N pz 378 0.122725 16 N px 433 -0.104669 18 O py 109 0.103934 6 N py 273 0.096709 12 O s 300 -0.097144 13 O s 80 0.096033 5 C s 350 -0.096466 15 C s 376 -0.090085 16 N pz Vector 36 Occ=2.000000D+00 E=-5.279110D-01 MO Center= 1.1D+00, -1.8D+00, 1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 0.273843 11 N pz 241 0.179089 11 N pz 249 0.172979 11 N pz 299 0.145898 13 O pz 272 0.144876 12 O pz 303 0.111200 13 O pz 276 0.110528 12 O pz 295 0.098365 13 O pz 268 0.097662 12 O pz 435 -0.092374 18 O s Vector 37 Occ=2.000000D+00 E=-5.251770D-01 MO Center= 1.3D-01, -2.7D-01, -3.3D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 435 0.166128 18 O s 165 0.163767 8 O s 245 0.136870 11 N pz 431 0.132005 18 O s 161 0.130346 8 O s 162 0.126613 8 O px 433 -0.125193 18 O py 108 -0.117978 6 N px 380 -0.105391 16 N pz 215 0.103008 10 C s Vector 38 Occ=2.000000D+00 E=-5.242833D-01 MO Center= -6.1D-01, 1.1D+00, -1.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 0.164053 7 O s 408 -0.163950 17 O s 110 0.147272 6 N pz 380 -0.141001 16 N pz 134 0.129755 7 O s 404 -0.129612 17 O s 136 0.126416 7 O py 406 -0.125852 17 O py 387 -0.116029 16 N py 116 -0.113427 6 N px Vector 39 Occ=2.000000D+00 E=-5.098741D-01 MO Center= 8.9D-01, -1.5D+00, 1.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 273 0.197938 12 O s 300 -0.197942 13 O s 243 -0.175325 11 N px 270 0.172136 12 O px 298 0.162736 13 O py 269 0.144430 12 O s 296 -0.144415 13 O s 266 0.121219 12 O px 251 0.119861 11 N px 274 0.116653 12 O px Vector 40 Occ=2.000000D+00 E=-5.096053D-01 MO Center= -2.8D-01, 5.3D-01, -1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 0.163906 7 O s 408 0.160381 17 O s 109 -0.141280 6 N py 215 0.141105 10 C s 379 -0.124218 16 N py 134 0.119613 7 O s 404 0.116917 17 O s 136 0.115887 7 O py 406 0.110761 17 O py 454 -0.110578 19 H s Vector 41 Occ=2.000000D+00 E=-4.826947D-01 MO Center= -4.4D-01, 7.3D-01, 8.4D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.178762 1 C s 35 -0.147580 2 C py 37 -0.132694 2 C s 325 -0.121412 14 C py 31 -0.108352 2 C py 33 -0.105257 2 C s 56 -0.097252 3 H s 66 -0.096705 4 H s 189 0.092845 9 C px 80 -0.091745 5 C s Vector 42 Occ=2.000000D+00 E=-4.796343D-01 MO Center= -9.1D-02, 1.7D-01, 6.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 -0.128253 15 C py 190 -0.124620 9 C py 7 0.118137 1 C px 81 -0.111900 5 C px 216 0.105951 10 C px 324 -0.103762 14 C px 356 -0.101607 15 C py 34 0.095389 2 C px 270 0.095509 12 O px 379 0.095720 16 N py Vector 43 Occ=2.000000D+00 E=-4.122236D-01 MO Center= -1.6D-01, 2.5D-01, 9.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 -0.159371 14 C px 216 0.156866 10 C px 189 -0.146410 9 C px 34 -0.141401 2 C px 66 0.115243 4 H s 56 -0.113877 3 H s 320 -0.113695 14 C px 464 0.110692 20 H s 212 0.108886 10 C px 454 -0.109083 19 H s Vector 44 Occ=2.000000D+00 E=-4.105044D-01 MO Center= -4.9D-01, 8.5D-01, 6.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.190535 1 C py 35 -0.175114 2 C py 4 0.134167 1 C py 352 -0.131370 15 C py 31 -0.129506 2 C py 325 0.127523 14 C py 81 0.119576 5 C px 7 -0.112249 1 C px 12 0.106612 1 C py 189 -0.103393 9 C px Vector 45 Occ=2.000000D+00 E=-3.885805D-01 MO Center= -1.7D-02, 2.6D-02, 5.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 0.145966 9 C pz 326 0.146533 14 C pz 218 0.143977 10 C pz 83 0.138083 5 C pz 353 0.138127 15 C pz 9 0.136072 1 C pz 222 0.101022 10 C pz 87 0.098165 5 C pz 357 0.098499 15 C pz 187 0.093770 9 C pz Vector 46 Occ=2.000000D+00 E=-3.795509D-01 MO Center= -6.9D-01, 1.2D+00, 1.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.140890 2 C px 56 0.127996 3 H s 66 -0.127901 4 H s 352 0.126370 15 C py 189 -0.125545 9 C px 7 -0.117412 1 C px 325 -0.112724 14 C py 30 0.103603 2 C px 81 0.101863 5 C px 405 -0.102361 17 O px Vector 47 Occ=2.000000D+00 E=-3.288718D-01 MO Center= -2.0D-01, 2.5D-01, -9.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 405 0.174506 17 O px 432 0.164183 18 O px 409 0.158305 17 O px 436 0.150004 18 O px 163 -0.140626 8 O py 167 -0.134315 8 O py 135 -0.132571 7 O px 139 -0.131580 7 O px 385 -0.131527 16 N s 115 -0.128862 6 N s Vector 48 Occ=2.000000D+00 E=-3.200041D-01 MO Center= -9.0D-01, 8.3D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.206233 17 O pz 434 -0.206328 18 O pz 411 0.190469 17 O pz 438 -0.190617 18 O pz 137 0.176104 7 O pz 164 -0.176210 8 O pz 141 0.162262 7 O pz 168 -0.162580 8 O pz 403 0.142041 17 O pz 430 -0.141951 18 O pz Vector 49 Occ=2.000000D+00 E=-3.192483D-01 MO Center= -2.6D-01, 8.7D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 137 0.185844 7 O pz 164 -0.177836 8 O pz 141 0.174208 7 O pz 168 -0.166094 8 O pz 407 -0.155422 17 O pz 411 -0.146646 17 O pz 434 0.146410 18 O pz 385 -0.141793 16 N s 115 0.137281 6 N s 438 0.137279 18 O pz Vector 50 Occ=2.000000D+00 E=-3.186372D-01 MO Center= 1.3D+00, -2.0D+00, 1.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -0.232800 12 O py 250 0.230730 11 N s 275 -0.224134 12 O py 298 -0.190918 13 O py 225 0.180824 10 C py 267 -0.163813 12 O py 301 0.164084 13 O px 302 -0.164297 13 O py 297 0.159333 13 O px 294 -0.135765 13 O py Vector 51 Occ=2.000000D+00 E=-3.156168D-01 MO Center= 1.5D+00, -2.5D+00, 1.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.292042 12 O pz 299 -0.291460 13 O pz 276 0.269700 12 O pz 303 -0.269121 13 O pz 268 0.201054 12 O pz 295 -0.200655 13 O pz 164 -0.080440 8 O pz 434 0.076932 18 O pz 168 -0.074064 8 O pz 438 0.070831 18 O pz Vector 52 Occ=2.000000D+00 E=-3.110202D-01 MO Center= -4.1D-01, 8.1D-01, -5.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.220333 8 O py 167 0.212171 8 O py 432 0.209308 18 O px 436 0.197507 18 O px 159 0.154034 8 O py 428 0.146574 18 O px 137 -0.117380 7 O pz 359 -0.116577 15 C px 15 0.114504 1 C px 89 -0.112632 5 C px Vector 53 Occ=2.000000D+00 E=-3.059247D-01 MO Center= -3.2D-01, 5.1D-01, 3.9D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 -0.163786 10 C pz 9 0.160435 1 C pz 222 -0.128777 10 C pz 36 0.123179 2 C pz 163 -0.115236 8 O py 13 0.111750 1 C pz 135 0.112234 7 O px 167 -0.109283 8 O py 214 -0.107890 10 C pz 406 -0.105947 17 O py Vector 54 Occ=2.000000D+00 E=-2.958793D-01 MO Center= -4.8D-01, 6.1D-01, -1.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 135 0.164193 7 O px 139 0.153697 7 O px 83 0.150401 5 C pz 353 -0.146196 15 C pz 326 -0.136839 14 C pz 406 0.134228 17 O py 191 0.130738 9 C pz 405 0.129133 17 O px 409 0.129724 17 O px 87 0.125171 5 C pz Vector 55 Occ=2.000000D+00 E=-2.941157D-01 MO Center= 1.7D+00, -2.8D+00, 2.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.311080 12 O py 297 0.301536 13 O px 275 0.297150 12 O py 301 0.277689 13 O px 267 0.216086 12 O py 293 0.211214 13 O px 302 -0.112448 13 O py 298 -0.097881 13 O py 251 -0.077611 11 N px 198 -0.068312 9 C py Vector 56 Occ=2.000000D+00 E=-2.926784D-01 MO Center= -5.0D-01, 1.0D+00, -1.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 135 0.199204 7 O px 139 0.187513 7 O px 163 -0.170329 8 O py 167 -0.161817 8 O py 409 -0.150292 17 O px 405 -0.147070 17 O px 131 0.139239 7 O px 9 -0.136696 1 C pz 436 0.131957 18 O px 432 0.130878 18 O px Vector 57 Occ=2.000000D+00 E=-2.833246D-01 MO Center= -3.9D-01, 7.0D-01, -8.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 135 0.172290 7 O px 139 0.160002 7 O px 163 -0.152590 8 O py 167 -0.146897 8 O py 436 -0.133993 18 O px 432 -0.132987 18 O px 83 -0.128877 5 C pz 353 0.129072 15 C pz 409 0.126659 17 O px 406 0.124810 17 O py Vector 58 Occ=2.000000D+00 E=-1.973151D-01 MO Center= -3.1D-01, 5.2D-01, 7.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.218514 2 C pz 36 0.212259 2 C pz 222 0.175779 10 C pz 218 0.169126 10 C pz 83 -0.148271 5 C pz 353 -0.148351 15 C pz 357 -0.145710 15 C pz 87 -0.144954 5 C pz 32 0.142713 2 C pz 214 0.110185 10 C pz Vector 59 Occ=0.000000D+00 E=-1.044662D-01 MO Center= -3.3D-01, 5.3D-01, -1.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.218952 6 N pz 384 -0.219736 16 N pz 110 0.193622 6 N pz 380 -0.194402 16 N pz 195 -0.192212 9 C pz 330 0.192775 14 C pz 326 0.167097 14 C pz 141 -0.166005 7 O pz 191 -0.166615 9 C pz 411 0.166681 17 O pz Vector 60 Occ=0.000000D+00 E=-9.757109D-02 MO Center= 6.9D-01, -1.2D+00, 6.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.298206 11 N pz 245 0.261513 11 N pz 276 -0.204137 12 O pz 303 -0.204208 13 O pz 272 -0.181281 12 O pz 299 -0.181397 13 O pz 241 0.174714 11 N pz 114 0.167170 6 N pz 384 0.166337 16 N pz 110 0.145334 6 N pz Vector 61 Occ=0.000000D+00 E=-5.690086D-02 MO Center= -3.9D-01, 6.6D-01, 2.0D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.262265 2 C pz 114 0.207457 6 N pz 384 0.206068 16 N pz 249 -0.198176 11 N pz 91 -0.194005 5 C pz 361 -0.193762 15 C pz 36 0.190849 2 C pz 44 0.179522 2 C pz 110 0.176324 6 N pz 380 0.175755 16 N pz Vector 62 Occ=0.000000D+00 E= 7.821302D-03 MO Center= -1.9D-01, 3.2D-01, -2.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 -0.556358 15 C pz 91 0.546922 5 C pz 199 -0.415707 9 C pz 334 0.416638 14 C pz 359 0.372045 15 C px 87 0.344612 5 C pz 357 -0.344245 15 C pz 90 0.289179 5 C py 89 0.262878 5 C px 195 -0.260387 9 C pz Vector 63 Occ=0.000000D+00 E= 9.789011D-03 MO Center= 3.2D-02, -6.2D-02, 1.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 456 -2.364240 19 H s 466 -2.371035 20 H s 333 -2.252592 14 C py 197 2.160237 9 C px 225 2.011631 10 C py 250 1.997100 11 N s 58 -1.232316 3 H s 68 -1.235620 4 H s 224 -1.192716 10 C px 115 0.960732 6 N s Vector 64 Occ=0.000000D+00 E= 1.931569D-02 MO Center= -3.2D-01, 5.5D-01, 5.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.130808 1 C pz 58 -0.843715 3 H s 68 -0.839625 4 H s 466 0.680455 20 H s 456 0.670114 19 H s 44 -0.665504 2 C pz 91 -0.534372 5 C pz 361 -0.529746 15 C pz 43 0.516741 2 C py 226 0.471518 10 C pz Vector 65 Occ=0.000000D+00 E= 2.805897D-02 MO Center= -8.3D-01, 1.4D+00, -1.8D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.150903 4 H s 58 2.083366 3 H s 456 -1.948412 19 H s 466 -1.787504 20 H s 333 -1.763067 14 C py 225 1.747230 10 C py 197 1.623099 9 C px 41 -1.175049 2 C s 16 -1.141035 1 C py 224 -1.051652 10 C px Vector 66 Occ=0.000000D+00 E= 2.878466D-02 MO Center= 2.3D-01, -4.2D-01, 8.0D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 466 4.094300 20 H s 456 -4.017964 19 H s 197 3.725330 9 C px 333 2.881091 14 C py 332 2.617160 14 C px 359 -2.043572 15 C px 90 -1.655650 5 C py 58 -1.560160 3 H s 68 1.472338 4 H s 89 -1.267217 5 C px Vector 67 Occ=0.000000D+00 E= 4.941962D-02 MO Center= -1.1D+00, 1.8D+00, 2.5D-01, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 6.085305 3 H s 68 -6.086045 4 H s 42 -4.949673 2 C px 456 -3.784051 19 H s 466 3.775340 20 H s 197 3.472985 9 C px 333 3.016808 14 C py 43 -2.929106 2 C py 15 2.618678 1 C px 332 1.725953 14 C px Vector 68 Occ=0.000000D+00 E= 5.188950D-02 MO Center= -1.7D-01, 2.8D-01, -3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 5.334787 6 N s 385 5.345487 16 N s 359 3.569285 15 C px 90 -3.467719 5 C py 88 -2.732219 5 C s 358 -2.738356 15 C s 250 2.585148 11 N s 196 -2.128821 9 C s 331 -2.128918 14 C s 223 -2.016569 10 C s Vector 69 Occ=0.000000D+00 E= 6.023928D-02 MO Center= 4.6D-01, -7.6D-01, 3.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 5.650976 10 C py 250 4.326425 11 N s 90 3.438886 5 C py 224 -3.354007 10 C px 359 -2.768452 15 C px 198 -2.096305 9 C py 360 2.102030 15 C py 332 1.753254 14 C px 387 -1.546963 16 N py 456 1.507764 19 H s Vector 70 Occ=0.000000D+00 E= 6.677630D-02 MO Center= -1.6D-01, 2.8D-01, 1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.052835 1 C pz 91 -1.550812 5 C pz 361 -1.550153 15 C pz 44 -1.029053 2 C pz 226 -1.018291 10 C pz 16 -0.748030 1 C py 115 -0.648920 6 N s 385 -0.647909 16 N s 199 0.640146 9 C pz 334 0.641169 14 C pz Vector 71 Occ=0.000000D+00 E= 8.383966D-02 MO Center= -1.6D-01, 2.6D-01, -2.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.535420 1 C pz 91 -3.008549 5 C pz 361 -2.997646 15 C pz 199 2.273530 9 C pz 334 2.267791 14 C pz 44 -1.660285 2 C pz 226 -1.191772 10 C pz 388 0.745136 16 N pz 118 0.732739 6 N pz 68 0.488183 4 H s Vector 72 Occ=0.000000D+00 E= 8.518339D-02 MO Center= -4.0D-01, 6.8D-01, -1.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 6.483585 15 C px 89 5.710167 5 C px 58 -4.521512 3 H s 68 4.500948 4 H s 90 4.221738 5 C py 115 -4.175293 6 N s 385 4.192880 16 N s 15 -3.087009 1 C px 42 2.976971 2 C px 360 2.979217 15 C py Vector 73 Occ=0.000000D+00 E= 9.729318D-02 MO Center= -9.9D-02, 1.6D-01, 4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 3.067953 15 C px 385 2.411482 16 N s 115 -2.374437 6 N s 89 2.311901 5 C px 90 2.232781 5 C py 15 -1.771991 1 C px 361 -1.149887 15 C pz 42 1.142861 2 C px 386 -1.105055 16 N px 91 1.086679 5 C pz Vector 74 Occ=0.000000D+00 E= 9.815999D-02 MO Center= -5.9D-02, 1.1D-01, 3.7D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 385 3.272126 16 N s 115 3.253283 6 N s 456 -2.797928 19 H s 466 -2.788621 20 H s 142 -2.601302 7 O s 412 -2.590182 17 O s 225 -2.120338 10 C py 90 -1.999523 5 C py 117 1.996953 6 N py 360 -1.710743 15 C py Vector 75 Occ=0.000000D+00 E= 1.115844D-01 MO Center= 2.6D-01, -4.6D-01, 1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 10.670924 11 N s 225 6.907395 10 C py 224 -4.123167 10 C px 385 -3.636389 16 N s 90 3.552595 5 C py 115 -3.496559 6 N s 277 -3.210286 12 O s 304 -3.205780 13 O s 359 -2.991959 15 C px 252 -2.215654 11 N py Vector 76 Occ=0.000000D+00 E= 1.152119D-01 MO Center= 2.0D-01, -3.1D-01, -1.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 8.008933 6 N s 385 -7.940341 16 N s 359 -6.669809 15 C px 90 -5.400408 5 C py 89 -4.123582 5 C px 224 -3.706884 10 C px 169 -3.421259 8 O s 439 3.429067 18 O s 332 2.810150 14 C px 198 2.478792 9 C py Vector 77 Occ=0.000000D+00 E= 1.195019D-01 MO Center= 4.5D-01, -7.7D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 -4.323194 14 C py 456 -4.158515 19 H s 466 -4.165310 20 H s 197 3.978765 9 C px 225 2.636384 10 C py 196 2.435037 9 C s 331 2.431919 14 C s 88 1.917253 5 C s 358 1.913125 15 C s 14 1.877400 1 C s Vector 78 Occ=0.000000D+00 E= 1.269874D-01 MO Center= 3.8D-01, -6.5D-01, 3.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 5.149803 9 C px 332 4.184774 14 C px 466 3.986697 20 H s 456 -3.959734 19 H s 333 3.598704 14 C py 42 3.207368 2 C px 68 2.690914 4 H s 58 -2.667466 3 H s 90 -2.030625 5 C py 224 -1.947743 10 C px Vector 79 Occ=0.000000D+00 E= 1.290046D-01 MO Center= 3.2D-01, -5.2D-01, -1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.592815 10 C pz 197 2.217999 9 C px 456 -2.144534 19 H s 333 -2.041345 14 C py 466 -2.041873 20 H s 250 1.798731 11 N s 43 1.517892 2 C py 199 -1.495513 9 C pz 334 -1.447559 14 C pz 225 1.402732 10 C py Vector 80 Occ=0.000000D+00 E= 1.320654D-01 MO Center= -5.0D-01, 8.5D-01, 4.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 2.935879 7 O s 412 2.927926 17 O s 387 -2.690735 16 N py 197 -2.481242 9 C px 333 2.419825 14 C py 225 -2.229870 10 C py 116 2.214593 6 N px 250 -2.198838 11 N s 169 -2.052416 8 O s 439 -2.030530 18 O s Vector 81 Occ=0.000000D+00 E= 1.377155D-01 MO Center= -1.0D-01, 1.7D-01, 8.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 3.151431 9 C px 456 -2.854481 19 H s 466 2.771457 20 H s 333 2.674357 14 C py 361 2.216398 15 C pz 91 -2.193780 5 C pz 334 -2.146729 14 C pz 199 2.103896 9 C pz 115 2.077774 6 N s 385 -2.085008 16 N s Vector 82 Occ=0.000000D+00 E= 1.408665D-01 MO Center= -1.1D+00, 1.8D+00, 4.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 6.127036 11 N s 43 5.416096 2 C py 68 -4.911534 4 H s 58 -4.852889 3 H s 333 -3.890466 14 C py 466 -3.736189 20 H s 456 -3.661031 19 H s 197 3.638487 9 C px 225 3.640771 10 C py 14 3.565577 1 C s Vector 83 Occ=0.000000D+00 E= 1.495455D-01 MO Center= -3.5D-01, 5.7D-01, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.244840 10 C pz 334 -3.160954 14 C pz 199 -3.132461 9 C pz 250 -2.879348 11 N s 225 -2.160465 10 C py 333 1.950873 14 C py 361 1.699781 15 C pz 91 1.690564 5 C pz 466 1.528726 20 H s 16 1.468703 1 C py Vector 84 Occ=0.000000D+00 E= 1.501302D-01 MO Center= 1.9D-01, -3.0D-01, -2.1D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 6.103124 9 C px 456 -5.790180 19 H s 466 5.727366 20 H s 333 5.589010 14 C py 115 5.017463 6 N s 385 -4.959011 16 N s 15 3.817218 1 C px 89 -3.420226 5 C px 360 -2.892514 15 C py 332 2.429786 14 C px Vector 85 Occ=0.000000D+00 E= 1.583756D-01 MO Center= -1.0D+00, 1.6D+00, 3.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 10.896969 2 C px 68 10.187246 4 H s 58 -9.920021 3 H s 15 -6.546921 1 C px 43 6.280727 2 C py 197 -6.255243 9 C px 333 -5.877133 14 C py 466 -4.434528 20 H s 89 4.311156 5 C px 360 4.255613 15 C py Vector 86 Occ=0.000000D+00 E= 1.592065D-01 MO Center= -3.9D-01, 7.8D-01, -2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 -3.940511 14 C py 250 3.840599 11 N s 197 3.595525 9 C px 225 3.596692 10 C py 58 3.305753 3 H s 385 3.315871 16 N s 439 -3.139630 18 O s 115 3.100142 6 N s 456 -3.096921 19 H s 43 -3.071379 2 C py Vector 87 Occ=0.000000D+00 E= 1.675704D-01 MO Center= -7.6D-01, 1.3D+00, -4.5D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 5.672257 11 N s 115 -4.249458 6 N s 385 -4.239852 16 N s 58 3.499924 3 H s 68 3.436156 4 H s 41 -3.083969 2 C s 16 -2.920922 1 C py 142 2.811975 7 O s 412 2.787506 17 O s 15 1.784134 1 C px Vector 88 Occ=0.000000D+00 E= 1.709358D-01 MO Center= -1.8D-01, 3.3D-01, 1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 10.078103 6 N s 385 10.060077 16 N s 250 6.722284 11 N s 359 5.483874 15 C px 90 -4.477042 5 C py 197 4.027970 9 C px 169 -3.976653 8 O s 333 -3.954956 14 C py 439 -3.880613 18 O s 225 3.668652 10 C py Vector 89 Occ=0.000000D+00 E= 1.769657D-01 MO Center= 1.7D-01, -2.8D-01, -1.2D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 7.609202 9 C px 332 7.087340 14 C px 251 5.956215 11 N px 456 -5.882091 19 H s 466 5.873185 20 H s 15 5.194482 1 C px 359 -5.168044 15 C px 277 -4.985582 12 O s 304 4.918993 13 O s 224 -4.822004 10 C px Vector 90 Occ=0.000000D+00 E= 1.788444D-01 MO Center= 3.0D-01, -4.9D-01, 6.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 12.043087 11 N s 225 8.680021 10 C py 224 -5.123191 10 C px 115 4.381379 6 N s 385 4.370828 16 N s 226 -3.058069 10 C pz 333 -3.021951 14 C py 304 -2.944258 13 O s 277 -2.841353 12 O s 198 -2.800151 9 C py Vector 91 Occ=0.000000D+00 E= 1.836908D-01 MO Center= 5.8D-02, -9.8D-02, -1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 4.808678 1 C pz 199 4.691966 9 C pz 334 4.667036 14 C pz 91 -4.615479 5 C pz 361 -4.559324 15 C pz 226 -4.533893 10 C pz 250 -3.310495 11 N s 115 -2.761032 6 N s 385 -2.743126 16 N s 225 -2.032471 10 C py Vector 92 Occ=0.000000D+00 E= 1.892475D-01 MO Center= 4.3D-01, -7.5D-01, -9.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.060834 10 C py 250 5.972997 11 N s 115 -4.625741 6 N s 385 -4.604270 16 N s 333 -4.198615 14 C py 90 4.066014 5 C py 359 -3.981786 15 C px 224 -3.497483 10 C px 197 3.191562 9 C px 198 -2.789246 9 C py Vector 93 Occ=0.000000D+00 E= 1.916101D-01 MO Center= 3.2D-01, -5.4D-01, 1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 90 11.272614 5 C py 225 9.152257 10 C py 359 -9.122806 15 C px 115 -7.125594 6 N s 385 -7.107894 16 N s 360 6.925904 15 C py 198 -6.489111 9 C py 224 -5.521286 10 C px 333 -5.132865 14 C py 16 -4.917317 1 C py Vector 94 Occ=0.000000D+00 E= 1.942518D-01 MO Center= -6.8D-02, 1.5D-01, 1.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -5.330354 10 C px 332 5.178298 14 C px 15 4.940378 1 C px 89 -4.677506 5 C px 197 4.517905 9 C px 359 -3.781658 15 C px 198 3.593521 9 C py 360 -3.332867 15 C py 225 -3.299621 10 C py 16 3.021359 1 C py Vector 95 Occ=0.000000D+00 E= 2.032363D-01 MO Center= -2.7D-01, 4.6D-01, 4.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 12.102241 15 C px 385 11.152540 16 N s 115 -10.876150 6 N s 90 9.702502 5 C py 89 6.794236 5 C px 332 -5.092062 14 C px 412 -4.948969 17 O s 142 4.733621 7 O s 224 4.041264 10 C px 197 -3.836707 9 C px Vector 96 Occ=0.000000D+00 E= 2.039033D-01 MO Center= 1.2D-02, -5.6D-02, 2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 10.823433 1 C pz 91 -7.308546 5 C pz 361 -7.278953 15 C pz 226 -5.216507 10 C pz 199 4.382930 9 C pz 334 4.402084 14 C pz 90 2.989671 5 C py 44 -2.873723 2 C pz 115 -2.785577 6 N s 225 2.373173 10 C py Vector 97 Occ=0.000000D+00 E= 2.052372D-01 MO Center= -2.1D-01, 3.6D-01, -9.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 9.464293 15 C px 90 9.028384 5 C py 115 -8.180767 6 N s 385 8.084266 16 N s 332 -5.508730 14 C px 198 -5.144655 9 C py 224 4.047086 10 C px 142 3.946824 7 O s 251 -3.893424 11 N px 412 -3.858784 17 O s Vector 98 Occ=0.000000D+00 E= 2.170385D-01 MO Center= -2.1D-02, 5.4D-02, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 8.188751 11 N px 198 6.729918 9 C py 332 6.510536 14 C px 277 -6.268799 12 O s 224 -6.210863 10 C px 304 6.123010 13 O s 387 -5.364371 16 N py 90 -5.064673 5 C py 252 4.755361 11 N py 116 -4.576106 6 N px Vector 99 Occ=0.000000D+00 E= 2.176220D-01 MO Center= 1.4D-01, -2.4D-01, -1.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 14.178263 11 N s 225 13.596627 10 C py 90 10.241011 5 C py 359 -9.100315 15 C px 224 -7.794795 10 C px 198 -7.321304 9 C py 115 -6.789044 6 N s 385 -6.568582 16 N s 332 6.182188 14 C px 142 5.400327 7 O s Vector 100 Occ=0.000000D+00 E= 2.206389D-01 MO Center= -1.3D-01, 2.1D-01, 3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 385 -10.868775 16 N s 115 10.708845 6 N s 89 -8.056434 5 C px 359 -7.689303 15 C px 387 5.553779 16 N py 169 -5.450350 8 O s 439 5.473111 18 O s 15 5.394596 1 C px 116 5.030826 6 N px 198 -4.938198 9 C py Vector 101 Occ=0.000000D+00 E= 2.264687D-01 MO Center= 3.4D-01, -5.6D-01, -4.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 12.889619 10 C py 115 -10.299385 6 N s 385 -10.158842 16 N s 90 9.817102 5 C py 250 9.670850 11 N s 359 -9.104661 15 C px 224 -7.637322 10 C px 198 -5.678005 9 C py 332 5.434008 14 C px 360 3.645061 15 C py Vector 102 Occ=0.000000D+00 E= 2.298801D-01 MO Center= -5.8D-02, 1.6D-01, 1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 9.926969 11 N s 17 -7.031306 1 C pz 90 -5.918468 5 C py 16 5.820646 1 C py 91 5.397110 5 C pz 361 5.417165 15 C pz 360 -5.112135 15 C py 198 4.461128 9 C py 359 3.848147 15 C px 15 -3.792613 1 C px Vector 103 Occ=0.000000D+00 E= 2.359535D-01 MO Center= -4.4D-01, 7.0D-01, 1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 6.311297 16 N py 198 -5.246153 9 C py 116 5.181651 6 N px 15 5.035754 1 C px 360 -4.898233 15 C py 332 -4.629370 14 C px 224 4.012883 10 C px 251 -3.965644 11 N px 89 -3.732904 5 C px 412 -3.740804 17 O s Vector 104 Occ=0.000000D+00 E= 2.390943D-01 MO Center= -3.1D-01, 6.4D-01, 2.5D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 6.323979 6 N s 385 5.250718 16 N s 17 -3.726034 1 C pz 91 3.311170 5 C pz 361 3.238626 15 C pz 89 -2.359047 5 C px 90 -2.262715 5 C py 10 -1.989361 1 C s 169 -1.982642 8 O s 37 1.677690 2 C s Vector 105 Occ=0.000000D+00 E= 2.401317D-01 MO Center= -4.9D-01, 7.4D-01, 2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 15.136152 15 C px 89 14.280986 5 C px 15 -13.430467 1 C px 42 9.870989 2 C px 385 9.405239 16 N s 90 9.048161 5 C py 115 -8.682513 6 N s 58 -8.181762 3 H s 68 8.109270 4 H s 360 8.146772 15 C py Vector 106 Occ=0.000000D+00 E= 2.540395D-01 MO Center= -1.1D-01, 2.0D-01, 3.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 90 9.602765 5 C py 115 -7.883815 6 N s 385 -7.780470 16 N s 16 -7.390453 1 C py 359 -7.116879 15 C px 360 6.738968 15 C py 15 4.245426 1 C px 41 -4.229002 2 C s 43 3.869213 2 C py 358 3.620479 15 C s Vector 107 Occ=0.000000D+00 E= 2.624429D-01 MO Center= 4.4D-01, -7.2D-01, 2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 15.034098 11 N s 225 6.600646 10 C py 115 6.469327 6 N s 385 6.415769 16 N s 224 -3.976166 10 C px 88 -3.278436 5 C s 358 -3.260563 15 C s 223 -3.204741 10 C s 277 -3.180426 12 O s 304 -3.151738 13 O s Vector 108 Occ=0.000000D+00 E= 2.657101D-01 MO Center= 2.1D-02, -2.5D-02, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 6.463607 2 C px 90 -4.255037 5 C py 332 4.220590 14 C px 251 4.009686 11 N px 58 -3.947768 3 H s 68 3.949969 4 H s 43 3.825649 2 C py 198 3.760697 9 C py 359 -3.557175 15 C px 224 -3.447309 10 C px Vector 109 Occ=0.000000D+00 E= 2.715971D-01 MO Center= -4.7D-02, 7.3D-02, -6.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 6.588032 1 C pz 91 -4.752056 5 C pz 361 -4.757990 15 C pz 226 3.880304 10 C pz 41 1.635277 2 C s 118 1.472336 6 N pz 388 1.444499 16 N pz 68 -1.280404 4 H s 67 -1.224469 4 H s 57 -1.207493 3 H s Vector 110 Occ=0.000000D+00 E= 2.744746D-01 MO Center= 1.1D-01, -2.2D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.851201 1 C px 115 -4.434747 6 N s 385 4.383478 16 N s 116 3.997981 6 N px 387 3.981407 16 N py 412 -3.100858 17 O s 142 3.045906 7 O s 16 2.867887 1 C py 251 2.775068 11 N px 332 2.667195 14 C px Vector 111 Occ=0.000000D+00 E= 2.789721D-01 MO Center= 2.5D-01, -3.8D-01, -1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 332 7.516715 14 C px 198 -6.807924 9 C py 225 5.514436 10 C py 90 4.733589 5 C py 115 4.657685 6 N s 385 4.437076 16 N s 359 -3.773113 15 C px 456 3.618459 19 H s 466 3.597030 20 H s 197 -3.477426 9 C px Vector 112 Occ=0.000000D+00 E= 2.800740D-01 MO Center= -1.6D-01, 2.1D-01, -7.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 385 -7.524136 16 N s 115 7.377762 6 N s 251 -5.831074 11 N px 387 5.366826 16 N py 116 5.035110 6 N px 198 -4.278351 9 C py 439 4.040922 18 O s 332 -3.981972 14 C px 169 -3.949081 8 O s 277 3.925691 12 O s Vector 113 Occ=0.000000D+00 E= 3.010870D-01 MO Center= -1.7D-01, 1.9D-01, -2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 4.650857 14 C py 197 -4.139388 9 C px 225 -3.709946 10 C py 198 2.970707 9 C py 388 2.670756 16 N pz 118 2.492831 6 N pz 115 -2.320409 6 N s 224 2.251360 10 C px 456 1.943933 19 H s 466 1.867610 20 H s Vector 114 Occ=0.000000D+00 E= 3.017660D-01 MO Center= 5.5D-01, -8.3D-01, 1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 -4.735470 11 N px 90 -4.695589 5 C py 42 4.543267 2 C px 333 -3.829717 14 C py 385 3.671727 16 N s 277 3.571997 12 O s 359 -3.566349 15 C px 304 -3.541345 13 O s 68 3.502993 4 H s 58 -3.334626 3 H s Vector 115 Occ=0.000000D+00 E= 3.063450D-01 MO Center= 2.5D-01, -4.1D-01, 2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 4.954598 11 N pz 226 -3.878175 10 C pz 90 -3.370439 5 C py 359 2.682607 15 C px 115 2.597081 6 N s 43 -2.537484 2 C py 385 2.505923 16 N s 88 -2.471314 5 C s 358 -2.459734 15 C s 14 -2.122038 1 C s Vector 116 Occ=0.000000D+00 E= 3.102014D-01 MO Center= -1.2D-01, 1.5D-01, -2.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.642328 5 C pz 361 -4.639278 15 C pz 115 4.468711 6 N s 333 4.144194 14 C py 385 -4.129216 16 N s 15 -3.911787 1 C px 386 -2.950611 16 N px 359 2.891183 15 C px 199 -2.820793 9 C pz 334 2.738626 14 C pz Vector 117 Occ=0.000000D+00 E= 3.116655D-01 MO Center= 3.3D-01, -5.4D-01, -1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 11.117788 14 C py 90 -10.048994 5 C py 198 9.959920 9 C py 225 -8.112795 10 C py 197 -7.681854 9 C px 360 -7.545947 15 C py 16 7.353920 1 C py 359 7.024778 15 C px 250 6.453843 11 N s 456 5.657755 19 H s Vector 118 Occ=0.000000D+00 E= 3.180112D-01 MO Center= -2.1D-02, 1.1D-01, -1.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 10.353168 16 N py 90 -8.482877 5 C py 116 -8.436040 6 N px 360 -8.475378 15 C py 198 7.285744 9 C py 117 6.941920 6 N py 142 -6.922545 7 O s 225 -6.889051 10 C py 333 6.920351 14 C py 412 -6.697889 17 O s Vector 119 Occ=0.000000D+00 E= 3.199841D-01 MO Center= 1.9D-01, -3.7D-01, 7.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 90 10.068192 5 C py 359 9.387725 15 C px 251 -8.359784 11 N px 42 -7.837430 2 C px 333 7.316968 14 C py 198 -6.521523 9 C py 224 6.305124 10 C px 385 5.922977 16 N s 115 -5.779290 6 N s 466 5.620577 20 H s Vector 120 Occ=0.000000D+00 E= 3.298619D-01 MO Center= 2.5D-01, -4.2D-01, -1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 9.115589 1 C px 251 -6.699228 11 N px 89 -6.382657 5 C px 360 -6.336821 15 C py 224 6.072072 10 C px 16 5.673522 1 C py 42 -5.526539 2 C px 198 -4.932037 9 C py 332 -4.402516 14 C px 116 4.195561 6 N px Vector 121 Occ=0.000000D+00 E= 3.303287D-01 MO Center= 9.5D-02, -1.8D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 7.619649 10 C pz 253 -5.838679 11 N pz 115 3.687559 6 N s 385 2.991225 16 N s 388 2.954557 16 N pz 118 2.699483 6 N pz 116 -2.599504 6 N px 199 -2.488328 9 C pz 334 -2.480002 14 C pz 15 -2.010730 1 C px Vector 122 Occ=0.000000D+00 E= 3.378296D-01 MO Center= 2.6D-01, -4.5D-01, 2.5D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 332 14.709431 14 C px 197 14.544918 9 C px 224 -9.766109 10 C px 198 8.713679 9 C py 333 8.463650 14 C py 359 -8.321758 15 C px 456 -7.116082 19 H s 466 7.126461 20 H s 15 7.062062 1 C px 251 6.996247 11 N px Vector 123 Occ=0.000000D+00 E= 3.445789D-01 MO Center= 2.9D-01, -5.1D-01, -1.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 10.347011 10 C py 115 8.360672 6 N s 385 8.340010 16 N s 198 -8.181229 9 C py 252 -6.694934 11 N py 332 6.635971 14 C px 224 -5.916551 10 C px 169 -4.033071 8 O s 387 -4.029192 16 N py 333 -3.939533 14 C py Vector 124 Occ=0.000000D+00 E= 3.474947D-01 MO Center= 3.4D-02, -5.5D-02, -6.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 7.429042 1 C px 89 -5.968264 5 C px 251 -5.946771 11 N px 116 5.314034 6 N px 360 -5.197821 15 C py 387 5.127325 16 N py 16 4.413296 1 C py 304 -4.375753 13 O s 277 4.353022 12 O s 333 4.045328 14 C py Vector 125 Occ=0.000000D+00 E= 3.496305D-01 MO Center= -3.7D-01, 6.4D-01, 2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 14.146257 15 C px 332 -12.758583 14 C px 90 12.045732 5 C py 198 -10.913306 9 C py 117 -8.745415 6 N py 224 8.375415 10 C px 15 -7.615135 1 C px 251 -7.328582 11 N px 386 -7.351500 16 N px 89 7.174119 5 C px Vector 126 Occ=0.000000D+00 E= 3.516297D-01 MO Center= -3.2D-01, 5.2D-01, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 90 7.525672 5 C py 359 -6.909108 15 C px 332 6.519672 14 C px 198 -6.455793 9 C py 226 -5.152571 10 C pz 117 -4.610481 6 N py 386 4.188901 16 N px 225 4.100648 10 C py 115 4.037920 6 N s 385 4.026265 16 N s Vector 127 Occ=0.000000D+00 E= 3.603748D-01 MO Center= -9.9D-01, 1.7D+00, -2.7D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 385 7.809885 16 N s 115 7.701906 6 N s 43 -6.461622 2 C py 37 -5.570490 2 C s 88 -4.996630 5 C s 90 -4.895840 5 C py 358 -4.892662 15 C s 68 4.511235 4 H s 250 4.446967 11 N s 359 4.400616 15 C px Vector 128 Occ=0.000000D+00 E= 3.709745D-01 MO Center= 5.9D-01, -7.5D-01, -2.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 -10.665536 10 C py 198 10.126256 9 C py 332 -8.013412 14 C px 90 -7.953848 5 C py 252 7.782258 11 N py 224 6.201865 10 C px 359 6.180289 15 C px 117 5.834036 6 N py 333 4.427509 14 C py 251 -4.319339 11 N px Vector 129 Occ=0.000000D+00 E= 3.711195D-01 MO Center= -6.6D-01, 8.9D-01, -1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 9.356620 14 C py 90 8.647588 5 C py 360 -7.234455 15 C py 359 6.782916 15 C px 197 6.735991 9 C px 117 -6.460930 6 N py 198 -5.857453 9 C py 386 -5.312717 16 N px 387 5.047938 16 N py 15 4.900671 1 C px Vector 130 Occ=0.000000D+00 E= 3.765971D-01 MO Center= -2.9D-01, 4.9D-01, -1.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 18.170077 1 C px 89 -14.626385 5 C px 387 11.086919 16 N py 360 -11.011330 15 C py 116 10.915065 6 N px 16 10.665136 1 C py 251 10.022899 11 N px 359 -9.933680 15 C px 224 -8.736047 10 C px 332 7.954847 14 C px Vector 131 Occ=0.000000D+00 E= 3.809118D-01 MO Center= -3.5D-01, 6.1D-01, -4.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 12.034489 6 N s 385 11.999489 16 N s 116 7.048366 6 N px 386 -6.551262 16 N px 439 -6.102553 18 O s 169 -5.993387 8 O s 89 -5.719840 5 C px 333 -5.307303 14 C py 250 4.892834 11 N s 387 -4.606423 16 N py Vector 132 Occ=0.000000D+00 E= 3.910256D-01 MO Center= 6.5D-01, -1.0D+00, -3.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 17.953576 11 N s 90 -15.284147 5 C py 198 13.985332 9 C py 360 -12.884148 15 C py 359 11.249935 15 C px 332 -10.638588 14 C px 387 10.215474 16 N py 117 9.105309 6 N py 333 8.292147 14 C py 16 7.939239 1 C py Vector 133 Occ=0.000000D+00 E= 3.913056D-01 MO Center= -7.3D-01, 1.2D+00, 2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 10.983072 2 C px 68 7.507233 4 H s 58 -7.238892 3 H s 43 5.849768 2 C py 57 -5.261396 3 H s 90 -4.920539 5 C py 67 4.765902 4 H s 251 -4.215687 11 N px 333 3.882351 14 C py 354 -3.875559 15 C s Vector 134 Occ=0.000000D+00 E= 4.055517D-01 MO Center= 1.2D-01, -2.1D-01, 3.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 21.847179 10 C py 90 15.836228 5 C py 198 -14.461750 9 C py 250 14.189727 11 N s 359 -13.385415 15 C px 224 -12.927305 10 C px 332 11.615417 14 C px 252 -11.056475 11 N py 333 -8.977699 14 C py 360 8.751229 15 C py Vector 135 Occ=0.000000D+00 E= 4.194708D-01 MO Center= -1.4D-02, 1.3D-02, 2.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 18.031755 15 C px 385 15.112448 16 N s 115 -15.036967 6 N s 89 13.599052 5 C px 90 13.202776 5 C py 15 -12.154218 1 C px 116 -11.815020 6 N px 169 9.976657 8 O s 386 -9.982249 16 N px 439 -10.012903 18 O s Vector 136 Occ=0.000000D+00 E= 4.309903D-01 MO Center= -6.5D-01, 4.4D-01, -8.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 385 15.483086 16 N s 115 12.483930 6 N s 412 -10.204807 17 O s 142 -8.843028 7 O s 359 6.178724 15 C px 439 -5.883182 18 O s 90 -5.024118 5 C py 169 -4.701913 8 O s 332 -4.690375 14 C px 225 -4.279231 10 C py Vector 137 Occ=0.000000D+00 E= 4.353809D-01 MO Center= 4.2D-02, 5.7D-01, -1.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 24.202561 6 N s 385 -22.315651 16 N s 142 -11.340147 7 O s 412 10.007968 17 O s 169 -9.279280 8 O s 439 8.656396 18 O s 359 -8.285009 15 C px 89 -7.758014 5 C px 197 6.494242 9 C px 90 -6.123213 5 C py Vector 138 Occ=0.000000D+00 E= 4.458442D-01 MO Center= 9.9D-01, -1.6D+00, 1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 27.091640 11 N s 115 -13.532145 6 N s 385 -13.298638 16 N s 277 -11.871530 12 O s 304 -11.908704 13 O s 225 9.092558 10 C py 90 8.530302 5 C py 359 -7.088678 15 C px 169 5.902087 8 O s 439 5.810582 18 O s Vector 139 Occ=0.000000D+00 E= 4.563689D-01 MO Center= -2.9D-01, 4.9D-01, 5.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.497949 8 O s 439 8.501416 18 O s 387 8.030829 16 N py 116 -6.235203 6 N px 219 5.969230 10 C s 37 -5.530537 2 C s 90 -5.524298 5 C py 412 -5.426985 17 O s 142 -5.321249 7 O s 117 5.257645 6 N py Vector 140 Occ=0.000000D+00 E= 4.896518D-01 MO Center= -4.3D-01, 1.7D-01, 1.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 5.333150 11 N s 327 -3.308115 14 C s 10 2.843240 1 C s 356 -2.723950 15 C py 115 -2.290882 6 N s 387 2.200398 16 N py 360 -2.176480 15 C py 277 -2.127286 12 O s 89 1.771208 5 C px 359 1.718855 15 C px Vector 141 Occ=0.000000D+00 E= 4.901052D-01 MO Center= 6.3D-01, -5.0D-01, 4.5D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 4.836710 9 C s 251 4.015249 11 N px 327 -3.716451 14 C s 90 3.648791 5 C py 385 3.614989 16 N s 117 -3.407531 6 N py 359 3.261094 15 C px 115 -2.903359 6 N s 224 -2.827086 10 C px 412 -2.808774 17 O s Vector 142 Occ=0.000000D+00 E= 5.016952D-01 MO Center= -2.7D-01, 4.6D-01, 1.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 9.138171 11 N s 169 8.767378 8 O s 439 8.769149 18 O s 115 -7.277095 6 N s 385 -7.228877 16 N s 387 6.292729 16 N py 116 -6.219711 6 N px 225 5.173177 10 C py 412 -4.057368 17 O s 142 -4.018863 7 O s Vector 143 Occ=0.000000D+00 E= 5.144983D-01 MO Center= -6.3D-02, 1.1D-02, -4.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 9.933332 11 N px 277 -9.392363 12 O s 304 9.388096 13 O s 412 -6.040201 17 O s 252 5.873798 11 N py 142 5.566587 7 O s 439 5.266103 18 O s 169 -4.813253 8 O s 15 -4.597074 1 C px 224 -4.592949 10 C px Vector 144 Occ=0.000000D+00 E= 5.165408D-01 MO Center= -5.6D-01, 9.8D-01, 1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 12.040581 7 O s 412 12.086058 17 O s 387 -11.312792 16 N py 169 -10.917652 8 O s 439 -10.900113 18 O s 116 8.617783 6 N px 117 -7.516768 6 N py 333 -7.092350 14 C py 198 -6.782463 9 C py 225 6.274446 10 C py Vector 145 Occ=0.000000D+00 E= 5.253589D-01 MO Center= 7.5D-01, -1.3D+00, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 12.227608 7 O s 412 -12.050048 17 O s 277 -11.546598 12 O s 304 11.562171 13 O s 387 11.334811 16 N py 117 -8.893572 6 N py 90 8.752961 5 C py 116 8.333074 6 N px 385 7.982336 16 N s 115 -7.924926 6 N s Vector 146 Occ=0.000000D+00 E= 5.318535D-01 MO Center= 5.5D-01, -8.9D-01, 1.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.523125 10 C pz 199 -2.866889 9 C pz 334 -2.875663 14 C pz 361 2.050737 15 C pz 253 -2.033966 11 N pz 91 2.023345 5 C pz 17 -1.991718 1 C pz 250 1.571321 11 N s 84 1.379300 5 C s 354 1.353464 15 C s Vector 147 Occ=0.000000D+00 E= 5.480572D-01 MO Center= 3.9D-01, -6.6D-01, 2.1D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 10.452372 11 N px 304 9.538554 13 O s 277 -9.483222 12 O s 332 6.802136 14 C px 252 6.231196 11 N py 224 -6.018296 10 C px 198 5.590892 9 C py 194 4.168971 9 C py 197 3.974944 9 C px 328 3.701469 14 C px Vector 148 Occ=0.000000D+00 E= 5.571442D-01 MO Center= 2.7D-01, -5.8D-01, 7.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 23.616887 11 N px 277 -21.828478 12 O s 304 21.840529 13 O s 387 -19.724766 16 N py 439 -16.851393 18 O s 412 16.666750 17 O s 169 16.387097 8 O s 198 16.260425 9 C py 142 -15.886220 7 O s 332 15.288617 14 C px Vector 149 Occ=0.000000D+00 E= 5.620717D-01 MO Center= -6.3D-01, 1.1D+00, -6.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 9.450503 11 N s 142 -8.207433 7 O s 412 -7.289699 17 O s 225 6.379763 10 C py 169 5.685992 8 O s 116 -5.102001 6 N px 385 4.974197 16 N s 115 4.899028 6 N s 387 4.904547 16 N py 439 4.739516 18 O s Vector 150 Occ=0.000000D+00 E= 5.653920D-01 MO Center= -3.8D-02, -1.6D-02, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 439 8.664440 18 O s 169 -8.259638 8 O s 359 -7.919287 15 C px 116 7.527789 6 N px 387 7.558070 16 N py 15 6.832473 1 C px 89 -6.405528 5 C px 90 -5.883295 5 C py 115 4.357095 6 N s 412 -4.234230 17 O s Vector 151 Occ=0.000000D+00 E= 5.728038D-01 MO Center= -4.1D-01, 8.5D-01, 3.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 11.375217 7 O s 412 10.217968 17 O s 387 -9.653203 16 N py 225 9.315241 10 C py 116 8.484638 6 N px 198 -8.062124 9 C py 117 -7.906846 6 N py 169 -7.420902 8 O s 90 6.890992 5 C py 439 -6.034170 18 O s Vector 152 Occ=0.000000D+00 E= 5.805997D-01 MO Center= -3.4D-01, 6.1D-01, -7.9D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 9.637870 11 N px 277 -9.161462 12 O s 304 8.842588 13 O s 412 7.220734 17 O s 142 -6.990453 7 O s 387 -6.382408 16 N py 332 6.093863 14 C px 252 5.513653 11 N py 116 -5.216090 6 N px 224 -4.928067 10 C px Vector 153 Occ=0.000000D+00 E= 5.854691D-01 MO Center= -4.4D-01, 7.1D-01, -1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 9.340058 11 N s 225 8.329793 10 C py 224 -4.671174 10 C px 333 -4.678230 14 C py 198 -4.642691 9 C py 304 -4.176559 13 O s 385 3.665896 16 N s 169 -3.549277 8 O s 115 3.526504 6 N s 277 -3.449556 12 O s Vector 154 Occ=0.000000D+00 E= 6.011397D-01 MO Center= -7.2D-01, 1.2D+00, 1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 -6.895678 6 N s 385 -6.915408 16 N s 359 -6.711862 15 C px 90 6.553084 5 C py 439 3.873494 18 O s 169 3.791395 8 O s 17 3.719851 1 C pz 198 -3.406206 9 C py 386 3.314573 16 N px 91 -3.287513 5 C pz Vector 155 Occ=0.000000D+00 E= 6.093694D-01 MO Center= -1.0D-01, 2.2D-01, 1.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 5.856118 7 O s 412 5.640948 17 O s 387 -5.034109 16 N py 117 -3.998314 6 N py 90 3.861521 5 C py 116 3.763063 6 N px 359 -3.630833 15 C px 385 -3.249873 16 N s 169 -3.139230 8 O s 115 -3.092427 6 N s Vector 156 Occ=0.000000D+00 E= 6.104229D-01 MO Center= -1.1D-01, 1.8D-01, -7.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 9.360468 11 N px 359 -8.356903 15 C px 277 -8.034834 12 O s 304 8.071893 13 O s 332 8.037255 14 C px 90 -6.611287 5 C py 198 6.355512 9 C py 89 -6.005603 5 C px 224 -5.774368 10 C px 197 5.707521 9 C px Vector 157 Occ=0.000000D+00 E= 6.293214D-01 MO Center= -8.6D-02, 1.2D-01, -4.1D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 1.539062 16 N pz 118 -1.489568 6 N pz 87 1.407852 5 C pz 357 -1.410715 15 C pz 42 -0.989104 2 C px 58 0.808756 3 H s 68 -0.789269 4 H s 142 0.787440 7 O s 11 -0.778235 1 C px 304 -0.746233 13 O s Vector 158 Occ=0.000000D+00 E= 6.358286D-01 MO Center= 5.0D-01, -8.4D-01, 1.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 13.843809 11 N s 225 10.055105 10 C py 224 -5.932806 10 C px 219 4.846705 10 C s 90 4.751649 5 C py 221 4.625175 10 C py 333 -4.235027 14 C py 328 -4.094778 14 C px 198 -4.047244 9 C py 359 -3.772003 15 C px Vector 159 Occ=0.000000D+00 E= 6.453828D-01 MO Center= -2.6D-01, 5.0D-01, 7.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 385 -10.856690 16 N s 115 10.623895 6 N s 359 -7.404197 15 C px 90 -5.226573 5 C py 89 -4.512768 5 C px 42 4.264262 2 C px 169 -4.048237 8 O s 197 3.871402 9 C px 439 3.705375 18 O s 57 -3.649860 3 H s Vector 160 Occ=0.000000D+00 E= 6.475559D-01 MO Center= -2.7D-01, 4.1D-01, 4.9D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 90 5.951071 5 C py 225 5.942820 10 C py 17 5.393793 1 C pz 198 -5.062201 9 C py 387 -4.295445 16 N py 359 -4.072140 15 C px 332 3.969160 14 C px 142 3.553654 7 O s 360 3.561209 15 C py 224 -3.385619 10 C px Vector 161 Occ=0.000000D+00 E= 6.729601D-01 MO Center= -1.7D-01, 2.7D-01, 1.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 3.567609 15 C px 15 -2.990357 1 C px 116 -2.958277 6 N px 89 2.772658 5 C px 90 2.620186 5 C py 439 -2.607932 18 O s 169 2.579323 8 O s 387 -2.423548 16 N py 332 -2.084953 14 C px 38 -1.899412 2 C px Vector 162 Occ=0.000000D+00 E= 6.797389D-01 MO Center= 1.9D-01, -3.2D-01, 1.8D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 8.361330 6 N s 385 8.317887 16 N s 250 7.625578 11 N s 193 6.048872 9 C px 329 -6.019176 14 C py 455 -4.740253 19 H s 465 -4.727451 20 H s 359 4.530897 15 C px 86 -4.389738 5 C py 197 4.232888 9 C px Vector 163 Occ=0.000000D+00 E= 6.879599D-01 MO Center= -6.6D-01, 1.1D+00, 1.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 6.376813 1 C py 39 4.678999 2 C py 11 -3.749988 1 C px 355 3.312112 15 C px 84 2.911898 5 C s 37 -2.891225 2 C s 354 2.902211 15 C s 38 -2.756546 2 C px 250 2.697601 11 N s 85 -2.603738 5 C px Vector 164 Occ=0.000000D+00 E= 7.034449D-01 MO Center= -8.8D-01, 1.4D+00, 7.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 10.263293 1 C px 387 8.884072 16 N py 42 -8.668373 2 C px 116 8.321190 6 N px 89 -7.720581 5 C px 360 -7.166039 15 C py 142 6.781242 7 O s 412 -6.783815 17 O s 16 6.076391 1 C py 169 -5.721803 8 O s Vector 165 Occ=0.000000D+00 E= 7.043669D-01 MO Center= -5.8D-01, 1.0D+00, 2.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.096225 1 C py 39 4.090219 2 C py 57 -2.919329 3 H s 11 -2.570166 1 C px 67 -2.576961 4 H s 115 2.570181 6 N s 385 2.551908 16 N s 38 -2.238545 2 C px 85 -2.239337 5 C px 226 -2.009322 10 C pz Vector 166 Occ=0.000000D+00 E= 7.094438D-01 MO Center= -1.7D-01, 3.0D-01, 1.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.992923 1 C px 89 -3.869473 5 C px 387 3.628715 16 N py 116 3.474280 6 N px 328 3.371291 14 C px 220 3.221025 10 C px 169 -3.123857 8 O s 439 3.138465 18 O s 333 3.079107 14 C py 197 2.952418 9 C px Vector 167 Occ=0.000000D+00 E= 7.201989D-01 MO Center= 6.5D-02, -1.2D-01, -2.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 3.985795 6 N s 385 3.993459 16 N s 12 -3.227209 1 C py 90 -3.047960 5 C py 225 -2.706018 10 C py 359 2.632089 15 C px 252 2.488751 11 N py 355 -2.482684 15 C px 193 -2.413001 9 C px 198 2.300468 9 C py Vector 168 Occ=0.000000D+00 E= 7.239710D-01 MO Center= -6.5D-02, 1.2D-01, 9.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 9.757857 9 C px 333 8.440997 14 C py 42 -7.660923 2 C px 15 5.276718 1 C px 456 -5.232079 19 H s 466 5.229798 20 H s 455 -4.949546 19 H s 465 4.930514 20 H s 332 4.894806 14 C px 193 4.731237 9 C px Vector 169 Occ=0.000000D+00 E= 7.335624D-01 MO Center= -4.0D-01, 6.8D-01, 1.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 5.492499 6 N s 385 5.500487 16 N s 37 -4.576168 2 C s 225 -4.171840 10 C py 90 -3.650942 5 C py 359 3.327677 15 C px 250 -2.723534 11 N s 84 -2.618981 5 C s 354 -2.618218 15 C s 193 -2.571659 9 C px Vector 170 Occ=0.000000D+00 E= 7.661102D-01 MO Center= -2.1D-01, 3.4D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.792198 1 C s 85 3.315915 5 C px 356 -3.013760 15 C py 328 2.040973 14 C px 194 -1.848031 9 C py 385 -1.805692 16 N s 115 -1.714879 6 N s 250 1.689455 11 N s 192 -1.670582 9 C s 327 -1.669220 14 C s Vector 171 Occ=0.000000D+00 E= 7.826442D-01 MO Center= -1.1D-01, 2.0D-01, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 4.499534 15 C px 89 3.491883 5 C px 115 -3.263729 6 N s 90 3.213569 5 C py 385 3.221399 16 N s 15 -3.182840 1 C px 86 -2.336849 5 C py 169 2.317509 8 O s 439 -2.317907 18 O s 116 -2.020631 6 N px Vector 172 Occ=0.000000D+00 E= 7.956224D-01 MO Center= -8.9D-01, 1.5D+00, -5.3D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 10.465478 2 C s 219 6.529698 10 C s 10 -5.566266 1 C s 250 -4.370653 11 N s 327 -3.386103 14 C s 192 -3.355078 9 C s 12 -2.616258 1 C py 16 -2.473584 1 C py 43 2.333169 2 C py 57 -2.023009 3 H s Vector 173 Occ=0.000000D+00 E= 8.022288D-01 MO Center= 9.4D-02, -3.3D-01, -6.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 10.227541 2 C s 385 -8.866752 16 N s 219 -7.967499 10 C s 115 -7.901786 6 N s 12 -6.823305 1 C py 85 6.851682 5 C px 221 6.225023 10 C py 354 5.856612 15 C s 355 -5.711056 15 C px 84 5.103797 5 C s Vector 174 Occ=0.000000D+00 E= 8.049516D-01 MO Center= 4.2D-02, 8.3D-02, -3.0D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 7.379040 6 N s 385 -6.164228 16 N s 84 -5.391860 5 C s 354 4.594591 15 C s 197 -3.649805 9 C px 333 -3.407493 14 C py 90 -2.941044 5 C py 456 2.907763 19 H s 466 -2.742996 20 H s 359 -2.467572 15 C px Vector 175 Occ=0.000000D+00 E= 8.136905D-01 MO Center= 2.6D-01, -4.3D-01, 8.0D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 8.692445 2 C s 12 -5.834283 1 C py 250 5.555097 11 N s 219 -4.576646 10 C s 85 3.796686 5 C px 11 3.469710 1 C px 356 -2.855564 15 C py 328 2.765340 14 C px 355 -2.622498 15 C px 455 2.627978 19 H s Vector 176 Occ=0.000000D+00 E= 8.182499D-01 MO Center= 2.4D-01, -4.0D-01, 1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 10.670875 11 N s 37 -7.360824 2 C s 12 5.665229 1 C py 219 -5.574488 10 C s 221 5.297985 10 C py 192 -5.245440 9 C s 327 -5.238531 14 C s 355 3.956096 15 C px 246 3.761056 11 N s 86 -3.634848 5 C py Vector 177 Occ=0.000000D+00 E= 8.310447D-01 MO Center= -4.0D-01, 6.7D-01, -1.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 6.451330 6 N s 385 -6.392653 16 N s 355 -5.924557 15 C px 86 -4.427727 5 C py 85 -4.364695 5 C px 15 -3.964796 1 C px 354 3.888200 15 C s 84 -3.859100 5 C s 386 -3.532622 16 N px 116 -3.356862 6 N px Vector 178 Occ=0.000000D+00 E= 8.454176D-01 MO Center= 2.6D-01, -5.0D-01, -1.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 11.104002 10 C px 194 10.632355 9 C py 356 -9.758383 15 C py 85 -9.099455 5 C px 328 9.141795 14 C px 221 6.485344 10 C py 11 -6.291594 1 C px 329 -5.495690 14 C py 354 5.267423 15 C s 84 -5.078492 5 C s Vector 179 Occ=0.000000D+00 E= 8.469025D-01 MO Center= 3.1D-01, -4.9D-01, 1.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 5.197374 10 C py 10 -4.387308 1 C s 192 -4.021954 9 C s 327 -4.010584 14 C s 115 3.852144 6 N s 250 3.659026 11 N s 385 3.651675 16 N s 252 2.933089 11 N py 220 -2.912132 10 C px 412 -2.736999 17 O s Vector 180 Occ=0.000000D+00 E= 8.521705D-01 MO Center= 4.4D-01, -6.6D-01, 7.5D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.606351 1 C s 115 -5.405324 6 N s 385 -5.077125 16 N s 84 3.015212 5 C s 117 2.704327 6 N py 354 2.653358 15 C s 37 -2.540847 2 C s 85 2.439748 5 C px 226 -2.390064 10 C pz 386 -2.270569 16 N px Vector 181 Occ=0.000000D+00 E= 8.698120D-01 MO Center= -4.2D-01, 6.6D-01, -5.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 -5.534855 14 C s 192 5.471019 9 C s 220 -5.297826 10 C px 15 4.928933 1 C px 89 -3.872148 5 C px 360 -3.747546 15 C py 42 -3.183361 2 C px 194 -3.137359 9 C py 221 -3.084950 10 C py 387 2.947146 16 N py Vector 182 Occ=0.000000D+00 E= 8.760588D-01 MO Center= -1.2D+00, 2.0D+00, -7.7D-04, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 356 4.635108 15 C py 85 4.205793 5 C px 142 -3.584872 7 O s 332 3.364482 14 C px 412 3.333202 17 O s 11 3.217837 1 C px 38 -3.129038 2 C px 359 -2.876119 15 C px 90 -2.666781 5 C py 387 -2.586224 16 N py Vector 183 Occ=0.000000D+00 E= 8.827776D-01 MO Center= -1.8D-02, -3.5D-02, 7.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 385 5.261018 16 N s 115 5.054229 6 N s 219 3.768725 10 C s 412 -3.167109 17 O s 250 2.929718 11 N s 37 -2.906903 2 C s 142 -2.879715 7 O s 382 -2.582977 16 N px 17 -2.341256 1 C pz 248 -2.267165 11 N py Vector 184 Occ=0.000000D+00 E= 8.848627D-01 MO Center= 2.0D-01, -2.6D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.134393 10 C pz 90 -2.813309 5 C py 253 -2.567921 11 N pz 17 2.553874 1 C pz 198 2.464553 9 C py 37 -2.394086 2 C s 91 -2.325611 5 C pz 361 -2.287049 15 C pz 10 2.055729 1 C s 387 2.040928 16 N py Vector 185 Occ=0.000000D+00 E= 8.888272D-01 MO Center= -6.4D-01, 1.1D+00, 5.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 6.885306 5 C s 354 -6.817543 15 C s 359 6.082830 15 C px 90 4.792433 5 C py 11 -4.580850 1 C px 327 3.780908 14 C s 192 -3.754668 9 C s 198 -3.762579 9 C py 89 3.634606 5 C px 38 3.604990 2 C px Vector 186 Occ=0.000000D+00 E= 9.191388D-01 MO Center= -7.7D-03, -1.1D-01, -1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 -13.971972 14 C s 192 13.763647 9 C s 356 -6.527974 15 C py 86 6.009309 5 C py 11 -5.223741 1 C px 220 -4.333191 10 C px 85 -3.937434 5 C px 15 3.713782 1 C px 355 3.641556 15 C px 197 3.281701 9 C px Vector 187 Occ=0.000000D+00 E= 9.197820D-01 MO Center= 9.0D-01, -1.5D+00, 1.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 9.107883 11 N s 332 -4.506146 14 C px 198 4.290604 9 C py 115 -4.238724 6 N s 385 -4.023110 16 N s 277 -3.238992 12 O s 117 3.099677 6 N py 439 3.084427 18 O s 169 3.045272 8 O s 225 -3.022732 10 C py Vector 188 Occ=0.000000D+00 E= 9.251493D-01 MO Center= -1.7D-01, 3.5D-01, 1.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -9.063700 2 C s 10 8.555288 1 C s 192 -8.224939 9 C s 327 -7.832703 14 C s 219 7.073125 10 C s 12 4.799583 1 C py 90 -4.075068 5 C py 198 4.035930 9 C py 225 -3.938162 10 C py 360 -3.389682 15 C py Vector 189 Occ=0.000000D+00 E= 9.520729D-01 MO Center= -2.6D-01, 4.3D-01, 1.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 6.034412 6 N s 385 -6.063883 16 N s 11 4.038236 1 C px 329 3.054271 14 C py 220 -2.611275 10 C px 332 -2.501232 14 C px 38 -2.458604 2 C px 15 -2.437732 1 C px 198 -2.395116 9 C py 12 2.346272 1 C py Vector 190 Occ=0.000000D+00 E= 9.773957D-01 MO Center= -2.8D-01, 4.2D-01, -3.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 354 7.383921 15 C s 84 7.191819 5 C s 10 -6.491747 1 C s 12 4.890992 1 C py 192 -4.312173 9 C s 327 -4.207509 14 C s 198 -2.845393 9 C py 355 2.823476 15 C px 225 2.763512 10 C py 11 -2.685333 1 C px Vector 191 Occ=0.000000D+00 E= 9.826005D-01 MO Center= -4.7D-01, 7.0D-01, -1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 5.017846 5 C s 11 -3.216703 1 C px 354 -2.841721 15 C s 193 2.371894 9 C px 85 -2.344896 5 C px 327 -2.245540 14 C s 356 -2.082337 15 C py 329 1.878246 14 C py 220 -1.695944 10 C px 412 1.331823 17 O s Vector 192 Occ=0.000000D+00 E= 9.841347D-01 MO Center= -4.5D-01, 8.5D-01, 4.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 14.098009 9 C s 327 13.973255 14 C s 354 -12.363850 15 C s 219 -12.138394 10 C s 84 -11.783105 5 C s 12 -7.012814 1 C py 86 6.399716 5 C py 355 -6.431314 15 C px 37 5.835956 2 C s 329 4.938651 14 C py Vector 193 Occ=0.000000D+00 E= 9.907041D-01 MO Center= 1.3D-01, -2.2D-01, 9.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.538869 1 C s 37 -7.129378 2 C s 219 -7.064599 10 C s 250 -5.409166 11 N s 192 4.684093 9 C s 327 4.689892 14 C s 84 -3.724325 5 C s 354 -3.691730 15 C s 12 3.567434 1 C py 221 -3.023068 10 C py Vector 194 Occ=0.000000D+00 E= 9.965842D-01 MO Center= 3.7D-02, -3.6D-02, -3.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 3.027610 6 N s 385 -2.951541 16 N s 169 -1.966414 8 O s 439 1.950401 18 O s 11 1.673558 1 C px 38 -1.317975 2 C px 192 -1.317383 9 C s 251 -1.314642 11 N px 198 -1.274563 9 C py 224 1.230088 10 C px Vector 195 Occ=0.000000D+00 E= 1.002439D+00 MO Center= -3.1D-01, 5.1D-01, 2.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.920336 1 C s 354 -2.590760 15 C s 84 -2.479090 5 C s 90 -2.076484 5 C py 12 -2.064927 1 C py 387 1.999224 16 N py 381 1.883024 16 N s 111 1.859169 6 N s 198 1.813003 9 C py 360 -1.800423 15 C py Vector 196 Occ=0.000000D+00 E= 1.010250D+00 MO Center= 8.7D-02, -1.2D-01, 2.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 6.559261 1 C px 328 -5.075378 14 C px 194 -4.908622 9 C py 12 3.908562 1 C py 85 3.886199 5 C px 356 3.789383 15 C py 84 -3.370462 5 C s 220 -3.370932 10 C px 354 3.346347 15 C s 38 -2.240549 2 C px Vector 197 Occ=0.000000D+00 E= 1.024395D+00 MO Center= -1.7D-01, 2.9D-01, 1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.426562 1 C s 84 -7.288820 5 C s 354 -7.284700 15 C s 192 4.789935 9 C s 327 4.743909 14 C s 12 -3.581186 1 C py 219 -3.492574 10 C s 85 3.031766 5 C px 250 -2.853915 11 N s 246 2.834713 11 N s Vector 198 Occ=0.000000D+00 E= 1.039694D+00 MO Center= -3.2D-01, 5.3D-01, 2.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 9.241051 5 C s 354 9.077657 15 C s 10 -8.391063 1 C s 219 7.662654 10 C s 192 -6.482890 9 C s 327 -6.451513 14 C s 12 4.825856 1 C py 11 -2.972847 1 C px 355 2.357893 15 C px 193 2.130127 9 C px Vector 199 Occ=0.000000D+00 E= 1.050031D+00 MO Center= -3.5D-01, 5.4D-01, -1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 4.781131 6 N s 381 -4.799221 16 N s 332 3.811966 14 C px 198 3.399727 9 C py 142 -3.201517 7 O s 412 3.181303 17 O s 328 3.097045 14 C px 359 -3.029666 15 C px 382 2.916831 16 N px 117 2.862669 6 N py Vector 200 Occ=0.000000D+00 E= 1.050791D+00 MO Center= 8.7D-01, -1.5D+00, 6.1D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 12.101866 10 C s 10 -8.423425 1 C s 192 -8.294472 9 C s 327 -8.288996 14 C s 84 7.265141 5 C s 354 7.179862 15 C s 37 5.014544 2 C s 193 4.699737 9 C px 250 4.608790 11 N s 329 -4.287019 14 C py Vector 201 Occ=0.000000D+00 E= 1.060475D+00 MO Center= 4.0D-01, -6.9D-01, -4.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 2.417115 14 C s 381 -2.377939 16 N s 111 2.274737 6 N s 355 -2.231771 15 C px 354 -2.069701 15 C s 412 2.029730 17 O s 142 -1.897407 7 O s 192 -1.868239 9 C s 359 -1.853016 15 C px 220 1.700057 10 C px Vector 202 Occ=0.000000D+00 E= 1.072005D+00 MO Center= 8.5D-02, -9.9D-02, 7.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 4.770192 1 C px 84 -4.611239 5 C s 354 4.234252 15 C s 356 3.525933 15 C py 85 3.275160 5 C px 277 3.100772 12 O s 304 -3.077205 13 O s 12 2.463122 1 C py 251 -2.466667 11 N px 90 2.377207 5 C py Vector 203 Occ=0.000000D+00 E= 1.077084D+00 MO Center= -5.6D-01, 9.7D-01, -5.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 8.543356 2 C s 10 -7.447115 1 C s 12 -5.493035 1 C py 90 5.057111 5 C py 142 4.749832 7 O s 412 4.588218 17 O s 327 4.527520 14 C s 192 4.362383 9 C s 359 -4.014064 15 C px 219 -3.765101 10 C s Vector 204 Occ=0.000000D+00 E= 1.089538D+00 MO Center= 4.1D-01, -1.1D+00, 7.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 354 7.425208 15 C s 84 -6.600642 5 C s 11 5.054857 1 C px 327 -4.422410 14 C s 355 3.626087 15 C px 12 3.567424 1 C py 85 3.348236 5 C px 192 3.025148 9 C s 329 -2.255361 14 C py 439 2.226482 18 O s Vector 205 Occ=0.000000D+00 E= 1.089624D+00 MO Center= -4.9D-01, 1.2D+00, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 5.002236 9 C s 219 -4.333876 10 C s 37 4.291631 2 C s 327 4.055749 14 C s 84 -3.828673 5 C s 90 3.762244 5 C py 359 -3.537386 15 C px 12 -3.057179 1 C py 11 2.794264 1 C px 111 2.595260 6 N s Vector 206 Occ=0.000000D+00 E= 1.101773D+00 MO Center= -6.1D-02, 1.3D-01, 2.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 12.458499 10 C s 327 -8.954281 14 C s 192 -8.837702 9 C s 412 4.110939 17 O s 142 4.089585 7 O s 193 3.806556 9 C px 221 3.501736 10 C py 328 -3.403514 14 C px 86 -2.670450 5 C py 387 -2.642381 16 N py Vector 207 Occ=0.000000D+00 E= 1.103224D+00 MO Center= 1.4D-02, -3.1D-01, 8.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 8.057983 10 C s 327 -6.883509 14 C s 192 -6.535453 9 C s 10 6.098565 1 C s 246 -3.250382 11 N s 221 2.709119 10 C py 37 -2.467964 2 C s 198 2.423896 9 C py 356 -2.418559 15 C py 225 -2.294678 10 C py Vector 208 Occ=0.000000D+00 E= 1.105119D+00 MO Center= 3.6D-01, -3.0D-01, 9.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 5.399129 5 C s 354 -5.172748 15 C s 192 -3.791587 9 C s 359 3.506467 15 C px 327 3.016896 14 C s 11 -2.798166 1 C px 115 -2.720306 6 N s 385 2.665502 16 N s 90 2.593315 5 C py 169 2.453398 8 O s Vector 209 Occ=0.000000D+00 E= 1.118167D+00 MO Center= 5.4D-01, -1.1D+00, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 7.070728 12 O s 304 -6.819047 13 O s 247 -5.078171 11 N px 251 -4.840921 11 N px 333 3.928022 14 C py 142 -3.775994 7 O s 192 3.529542 9 C s 169 3.356787 8 O s 197 3.204739 9 C px 252 -3.116094 11 N py Vector 210 Occ=0.000000D+00 E= 1.118662D+00 MO Center= 8.5D-01, -1.1D+00, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 -3.926574 14 C s 219 3.840438 10 C s 304 -3.588172 13 O s 412 3.592511 17 O s 439 -3.598134 18 O s 387 -3.121150 16 N py 84 2.785561 5 C s 277 2.564590 12 O s 197 2.480409 9 C px 251 -2.443544 11 N px Vector 211 Occ=0.000000D+00 E= 1.124260D+00 MO Center= 5.0D-01, -9.6D-01, 1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 7.556433 10 C s 439 -5.714233 18 O s 169 -5.517385 8 O s 246 -4.952921 11 N s 116 3.502934 6 N px 327 -3.460230 14 C s 383 -3.449141 16 N py 192 -3.352436 9 C s 385 3.323398 16 N s 387 -3.216818 16 N py Vector 212 Occ=0.000000D+00 E= 1.137959D+00 MO Center= -3.4D-01, 6.1D-01, -3.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.227505 8 O s 439 6.096355 18 O s 11 5.896500 1 C px 115 4.936017 6 N s 385 -4.934906 16 N s 85 4.668458 5 C px 356 3.875720 15 C py 192 -3.750230 9 C s 327 3.587263 14 C s 354 3.589895 15 C s Vector 213 Occ=0.000000D+00 E= 1.146522D+00 MO Center= 5.8D-01, -1.0D+00, 1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -6.627558 13 O s 277 6.578890 12 O s 192 6.005276 9 C s 327 -6.020199 14 C s 84 -5.767331 5 C s 354 5.737403 15 C s 251 -5.571295 11 N px 252 -3.272723 11 N py 247 -3.183453 11 N px 89 2.405090 5 C px Vector 214 Occ=0.000000D+00 E= 1.156993D+00 MO Center= -5.6D-01, 9.5D-01, -2.1D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.291882 1 C s 37 -2.988511 2 C s 169 -2.561222 8 O s 439 -2.459685 18 O s 387 -2.326756 16 N py 142 2.170678 7 O s 39 2.149488 2 C py 412 2.154159 17 O s 381 1.860222 16 N s 111 1.841036 6 N s Vector 215 Occ=0.000000D+00 E= 1.164027D+00 MO Center= -3.8D-01, 6.4D-01, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 -8.608402 17 O s 142 8.548192 7 O s 387 7.522163 16 N py 439 6.462139 18 O s 169 -6.177385 8 O s 117 -5.990601 6 N py 116 5.154135 6 N px 383 4.576378 16 N py 115 -4.001419 6 N s 385 3.802441 16 N s Vector 216 Occ=0.000000D+00 E= 1.170148D+00 MO Center= 9.2D-01, -1.5D+00, 1.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 11.853709 10 C s 221 8.072260 10 C py 250 -7.717322 11 N s 10 -7.644921 1 C s 192 -7.208641 9 C s 327 -7.101854 14 C s 328 -5.429573 14 C px 193 5.252072 9 C px 220 -4.733349 10 C px 37 4.368121 2 C s Vector 217 Occ=0.000000D+00 E= 1.183904D+00 MO Center= -1.9D-01, 3.1D-01, -4.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 10.361936 10 C s 169 6.302394 8 O s 439 6.208239 18 O s 327 -5.580592 14 C s 192 -5.364259 9 C s 385 -4.097911 16 N s 115 -4.047552 6 N s 116 -3.947208 6 N px 387 3.772180 16 N py 112 -3.666022 6 N px Vector 218 Occ=0.000000D+00 E= 1.196068D+00 MO Center= -5.6D-02, 3.0D-01, -9.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.723207 1 C s 219 9.923223 10 C s 354 -6.385534 15 C s 84 -4.434138 5 C s 327 -4.107729 14 C s 192 -4.026609 9 C s 12 -3.701290 1 C py 356 -3.711797 15 C py 85 3.581434 5 C px 328 -3.378726 14 C px Vector 219 Occ=0.000000D+00 E= 1.198078D+00 MO Center= -2.1D-01, 1.3D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 11.169904 5 C s 354 -10.208846 15 C s 11 -7.782304 1 C px 387 4.937895 16 N py 116 4.787477 6 N px 381 4.655793 16 N s 412 -4.543329 17 O s 142 4.516344 7 O s 111 -4.386629 6 N s 12 -4.361902 1 C py Vector 220 Occ=0.000000D+00 E= 1.200554D+00 MO Center= -1.4D-01, 2.7D-01, 2.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 11.410374 10 C s 327 -5.447358 14 C s 142 -5.403798 7 O s 192 -5.295874 9 C s 412 -5.111356 17 O s 221 4.711099 10 C py 115 4.472133 6 N s 385 4.394379 16 N s 12 -4.206806 1 C py 10 3.936678 1 C s Vector 221 Occ=0.000000D+00 E= 1.224101D+00 MO Center= 2.8D-01, -5.0D-01, 1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 354 -10.120944 15 C s 84 9.700489 5 C s 192 -6.183398 9 C s 327 6.034715 14 C s 329 4.979153 14 C py 194 -4.873449 9 C py 356 4.299288 15 C py 86 -3.801375 5 C py 142 -3.675400 7 O s 412 3.617199 17 O s Vector 222 Occ=0.000000D+00 E= 1.228259D+00 MO Center= 3.5D-01, -5.9D-01, 5.6D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 11.624002 10 C s 194 4.738326 9 C py 328 -4.707966 14 C px 84 -4.579586 5 C s 221 4.297106 10 C py 354 -3.868652 15 C s 246 3.748247 11 N s 250 2.733272 11 N s 225 2.612338 10 C py 90 2.554109 5 C py Vector 223 Occ=0.000000D+00 E= 1.231784D+00 MO Center= -3.7D-01, 6.2D-01, 9.2D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 9.823606 5 C s 354 -9.659900 15 C s 192 -6.515477 9 C s 355 -6.285368 15 C px 327 6.193464 14 C s 86 -6.072242 5 C py 11 -4.525327 1 C px 329 4.507623 14 C py 277 -4.209965 12 O s 304 4.162223 13 O s Vector 224 Occ=0.000000D+00 E= 1.236176D+00 MO Center= -7.2D-01, 5.8D-01, -6.9D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 7.807582 14 C s 354 -7.305048 15 C s 356 5.829595 15 C py 387 -5.375748 16 N py 329 5.143945 14 C py 85 4.663011 5 C px 439 -4.136122 18 O s 412 3.996739 17 O s 194 -3.647360 9 C py 142 -3.591638 7 O s Vector 225 Occ=0.000000D+00 E= 1.237307D+00 MO Center= 7.4D-03, 5.8D-01, -1.1D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 15.586537 9 C s 327 13.624007 14 C s 84 -11.719123 5 C s 219 -11.316575 10 C s 354 -9.383619 15 C s 193 -8.052056 9 C px 86 7.731962 5 C py 221 -6.782849 10 C py 355 -6.680477 15 C px 329 6.490355 14 C py Vector 226 Occ=0.000000D+00 E= 1.276729D+00 MO Center= 4.9D-02, -4.0D-02, -7.4D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 6.151644 11 N s 327 5.524750 14 C s 412 5.485791 17 O s 142 5.370663 7 O s 192 5.348965 9 C s 250 5.333840 11 N s 86 4.909348 5 C py 219 -4.182916 10 C s 115 -3.995641 6 N s 356 3.982969 15 C py Vector 227 Occ=0.000000D+00 E= 1.287875D+00 MO Center= -4.2D-01, 6.1D-01, 2.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 10.886774 10 C s 10 -5.814721 1 C s 37 5.796834 2 C s 387 5.624415 16 N py 327 -5.559428 14 C s 192 -5.289200 9 C s 116 -4.910221 6 N px 328 -4.596669 14 C px 439 4.484328 18 O s 169 4.430801 8 O s Vector 228 Occ=0.000000D+00 E= 1.289907D+00 MO Center= 1.2D-01, -2.5D-01, 7.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 15.783777 1 C px 356 14.593224 15 C py 220 -13.946260 10 C px 304 12.920327 13 O s 277 -12.837208 12 O s 85 12.704221 5 C px 251 12.161648 11 N px 194 -10.878748 9 C py 328 -10.473811 14 C px 12 9.526577 1 C py Vector 229 Occ=0.000000D+00 E= 1.302307D+00 MO Center= 3.1D-02, 2.1D-02, 7.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 7.790281 6 N px 387 7.779997 16 N py 169 -7.640494 8 O s 439 7.482278 18 O s 192 6.249672 9 C s 15 6.155899 1 C px 115 5.923363 6 N s 327 -5.945776 14 C s 385 -5.902171 16 N s 89 -5.759473 5 C px Vector 230 Occ=0.000000D+00 E= 1.309976D+00 MO Center= -1.1D+00, 1.8D+00, -3.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 7.799827 7 O s 412 -7.835864 17 O s 356 -6.015583 15 C py 387 5.801220 16 N py 11 -5.383950 1 C px 117 -5.330238 6 N py 115 -4.900910 6 N s 359 4.816391 15 C px 385 4.703329 16 N s 85 -4.657595 5 C px Vector 231 Occ=0.000000D+00 E= 1.320291D+00 MO Center= -6.0D-01, 1.0D+00, -1.3D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 18.118078 1 C s 219 -11.653532 10 C s 84 -10.003170 5 C s 354 -9.842583 15 C s 85 8.543051 5 C px 12 -8.295556 1 C py 355 -7.271693 15 C px 192 6.904768 9 C s 169 6.642385 8 O s 327 6.575075 14 C s Vector 232 Occ=0.000000D+00 E= 1.335334D+00 MO Center= 5.5D-01, -9.9D-01, 1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 16.876203 9 C s 327 -16.587743 14 C s 356 -11.080841 15 C py 11 -8.340415 1 C px 86 8.110581 5 C py 251 7.532458 11 N px 85 -7.356528 5 C px 329 -6.013949 14 C py 12 -5.534402 1 C py 193 -5.266442 9 C px Vector 233 Occ=0.000000D+00 E= 1.338582D+00 MO Center= -1.2D-01, 2.5D-01, -1.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 -20.634369 10 C s 354 -20.618660 15 C s 84 -20.076467 5 C s 10 19.065584 1 C s 327 18.582712 14 C s 12 -18.128345 1 C py 192 17.435394 9 C s 355 -13.359612 15 C px 37 12.249300 2 C s 11 10.800275 1 C px Vector 234 Occ=0.000000D+00 E= 1.346090D+00 MO Center= 2.3D-01, -2.6D-01, 6.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 19.320720 5 C s 354 18.088957 15 C s 192 -17.744308 9 C s 327 -16.351441 14 C s 250 11.978733 11 N s 329 -10.245340 14 C py 356 -9.647501 15 C py 86 -9.136780 5 C py 221 8.003033 10 C py 194 -7.957665 9 C py Vector 235 Occ=0.000000D+00 E= 1.350429D+00 MO Center= 1.8D-01, -3.8D-01, 2.1D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 9.538995 5 C px 11 8.815367 1 C px 194 -7.737824 9 C py 356 7.555978 15 C py 220 -7.312451 10 C px 328 -6.989540 14 C px 354 6.186010 15 C s 12 5.550153 1 C py 115 -4.142407 6 N s 169 3.962631 8 O s Vector 236 Occ=0.000000D+00 E= 1.368602D+00 MO Center= 2.5D-01, -4.2D-01, -1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 -16.738927 14 C s 192 16.652247 9 C s 220 -15.181436 10 C px 11 -10.881575 1 C px 84 10.212366 5 C s 354 -10.105508 15 C s 221 -8.946775 10 C py 328 -7.367282 14 C px 194 -7.044325 9 C py 356 -7.047826 15 C py Vector 237 Occ=0.000000D+00 E= 1.391487D+00 MO Center= -2.7D-01, 4.3D-01, 5.3D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 16.688465 14 C s 192 16.571614 9 C s 354 -12.595090 15 C s 84 -12.391109 5 C s 329 8.776999 14 C py 219 -8.627035 10 C s 193 -7.451828 9 C px 86 7.299886 5 C py 221 -7.188324 10 C py 10 -6.566186 1 C s Vector 238 Occ=0.000000D+00 E= 1.402368D+00 MO Center= -3.7D-03, -4.9D-05, 1.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 11.292883 10 C px 194 10.089574 9 C py 328 9.652296 14 C px 356 -9.306233 15 C py 85 -7.790459 5 C px 221 6.530212 10 C py 11 -6.456903 1 C px 169 -4.863238 8 O s 439 4.732274 18 O s 385 -4.683558 16 N s Vector 239 Occ=0.000000D+00 E= 1.406363D+00 MO Center= -6.2D-01, 1.1D+00, -1.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.123383 1 C s 219 -10.899537 10 C s 12 -9.765743 1 C py 85 9.450822 5 C px 142 6.599452 7 O s 412 6.576277 17 O s 115 -6.356469 6 N s 356 -6.353734 15 C py 11 6.314796 1 C px 37 6.235376 2 C s Vector 240 Occ=0.000000D+00 E= 1.418453D+00 MO Center= -3.6D-01, 6.4D-01, -3.3D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 11.677291 9 C s 327 -11.681885 14 C s 356 -6.365939 15 C py 86 6.132529 5 C py 11 -4.684377 1 C px 85 -3.744789 5 C px 220 -3.662098 10 C px 355 3.502549 15 C px 329 -3.332012 14 C py 193 -3.029306 9 C px Vector 241 Occ=0.000000D+00 E= 1.433601D+00 MO Center= -3.9D-01, 6.7D-01, 6.5D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 12.417315 5 C s 354 12.317547 15 C s 219 12.080095 10 C s 192 -11.761858 9 C s 327 -11.802157 14 C s 10 -6.941663 1 C s 193 6.858542 9 C px 329 -6.427648 14 C py 221 5.344708 10 C py 86 -4.232943 5 C py Vector 242 Occ=0.000000D+00 E= 1.439874D+00 MO Center= 6.4D-02, -9.1D-02, 1.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.331573 2 C s 192 -5.254972 9 C s 327 -5.215560 14 C s 356 -4.201505 15 C py 85 3.879791 5 C px 194 -3.409828 9 C py 250 3.225588 11 N s 39 -3.117811 2 C py 246 2.672429 11 N s 12 -2.658800 1 C py Vector 243 Occ=0.000000D+00 E= 1.451245D+00 MO Center= 4.3D-01, -7.7D-01, 5.4D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 12.163192 10 C px 194 11.511979 9 C py 328 10.434983 14 C px 356 -9.446675 15 C py 85 -9.288315 5 C px 11 -8.270844 1 C px 221 7.255742 10 C py 192 -5.463014 9 C s 327 5.311182 14 C s 12 -4.800828 1 C py Vector 244 Occ=0.000000D+00 E= 1.463570D+00 MO Center= -2.2D-01, 3.8D-01, 1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 8.683597 2 C s 192 -7.344878 9 C s 327 -7.046289 14 C s 356 -6.496429 15 C py 250 5.684615 11 N s 85 5.396890 5 C px 219 -4.977196 10 C s 194 -4.759102 9 C py 12 -4.614764 1 C py 39 -4.285866 2 C py Vector 245 Occ=0.000000D+00 E= 1.470602D+00 MO Center= -5.7D-01, 9.6D-01, 6.9D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 5.042576 2 C px 15 -3.952706 1 C px 57 -3.544874 3 H s 67 3.560530 4 H s 11 -3.363305 1 C px 194 3.291199 9 C py 356 -3.218007 15 C py 89 3.169514 5 C px 43 2.997062 2 C py 38 2.877408 2 C px Vector 246 Occ=0.000000D+00 E= 1.519567D+00 MO Center= -5.3D-01, 8.9D-01, 7.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 -4.876139 17 O s 142 4.845933 7 O s 194 -4.754554 9 C py 220 -4.716016 10 C px 42 -4.552565 2 C px 387 4.492326 16 N py 328 -4.263248 14 C px 15 4.171656 1 C px 84 3.711333 5 C s 116 3.681546 6 N px Vector 247 Occ=0.000000D+00 E= 1.524334D+00 MO Center= 1.5D+00, -2.5D+00, 2.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 2.625194 10 C px 194 2.196028 9 C py 354 2.101732 15 C s 84 -2.044735 5 C s 115 2.017067 6 N s 328 2.007427 14 C px 385 -1.907283 16 N s 221 1.575502 10 C py 192 -1.352795 9 C s 327 1.278952 14 C s Vector 248 Occ=0.000000D+00 E= 1.533700D+00 MO Center= -3.9D-01, 6.6D-01, -1.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 6.726237 1 C py 192 -6.701205 9 C s 327 -6.732422 14 C s 37 -6.095710 2 C s 84 5.668460 5 C s 354 5.628769 15 C s 355 4.989748 15 C px 86 -4.208605 5 C py 10 -4.061972 1 C s 11 -4.008074 1 C px Vector 249 Occ=0.000000D+00 E= 1.541960D+00 MO Center= 8.1D-02, -1.1D-01, 6.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.354234 10 C s 10 -3.004697 1 C s 354 2.282352 15 C s 84 2.227054 5 C s 193 1.951859 9 C px 221 1.608782 10 C py 328 -1.599293 14 C px 192 -1.588136 9 C s 327 -1.570730 14 C s 12 1.556692 1 C py Vector 250 Occ=0.000000D+00 E= 1.577086D+00 MO Center= -3.2D-01, 5.4D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.575166 9 C py 220 11.784327 10 C px 356 -11.711730 15 C py 328 11.539201 14 C px 85 -10.528283 5 C px 11 -9.769845 1 C px 221 6.952300 10 C py 115 5.862346 6 N s 12 -5.781219 1 C py 385 -5.777397 16 N s Vector 251 Occ=0.000000D+00 E= 1.613138D+00 MO Center= -1.2D-01, 2.1D-01, 3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 356 -10.250059 15 C py 194 9.877629 9 C py 328 8.786960 14 C px 11 -8.598909 1 C px 220 8.530412 10 C px 85 -8.212772 5 C px 86 6.379191 5 C py 12 -5.278335 1 C py 221 4.826584 10 C py 329 -4.172534 14 C py Vector 252 Occ=0.000000D+00 E= 1.615952D+00 MO Center= -4.8D-02, 8.1D-02, 3.9D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.337230 1 C s 354 -6.301049 15 C s 84 -6.197358 5 C s 329 4.614116 14 C py 225 -4.396474 10 C py 193 -4.216075 9 C px 250 -4.226987 11 N s 333 4.233226 14 C py 455 3.664054 19 H s 197 -3.538171 9 C px Vector 253 Occ=0.000000D+00 E= 1.636196D+00 MO Center= -5.4D-01, 8.4D-01, -3.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 385 10.927356 16 N s 115 10.722583 6 N s 84 -5.886312 5 C s 354 -5.708387 15 C s 327 4.505942 14 C s 192 4.464335 9 C s 219 -4.478050 10 C s 412 -4.480933 17 O s 142 -4.417730 7 O s 439 -3.895107 18 O s Vector 254 Occ=0.000000D+00 E= 1.646601D+00 MO Center= 1.2D-01, -2.4D-01, 2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 7.635928 11 N s 37 6.256506 2 C s 219 5.165627 10 C s 142 -5.020711 7 O s 412 -5.023576 17 O s 12 -4.632382 1 C py 304 -3.624838 13 O s 277 -3.596875 12 O s 381 -3.221193 16 N s 387 3.235377 16 N py Vector 255 Occ=0.000000D+00 E= 1.652318D+00 MO Center= 5.5D-01, -9.8D-01, 1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 6.818290 11 N s 37 4.957922 2 C s 84 -4.780147 5 C s 354 -4.683140 15 C s 10 4.327612 1 C s 169 3.866860 8 O s 219 -3.757008 10 C s 221 3.677925 10 C py 439 3.680390 18 O s 115 -3.489624 6 N s Vector 256 Occ=0.000000D+00 E= 1.654317D+00 MO Center= 2.2D-01, -3.2D-01, 1.4D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 6.699501 9 C px 89 -5.447843 5 C px 359 -5.267627 15 C px 15 5.137229 1 C px 333 5.076221 14 C py 385 -5.053099 16 N s 115 4.935262 6 N s 332 4.598415 14 C px 455 -4.557114 19 H s 465 4.452939 20 H s Vector 257 Occ=0.000000D+00 E= 1.665398D+00 MO Center= -3.3D-01, 6.0D-01, 1.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 356 -6.975975 15 C py 220 6.818389 10 C px 85 -6.468098 5 C px 194 6.322466 9 C py 328 6.083339 14 C px 11 -6.007975 1 C px 385 4.304035 16 N s 221 4.166464 10 C py 115 -4.141867 6 N s 12 -3.836084 1 C py Vector 258 Occ=0.000000D+00 E= 1.670249D+00 MO Center= 1.8D-01, -7.9D-01, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 10.932113 11 N s 219 7.084170 10 C s 385 -6.438849 16 N s 225 6.243330 10 C py 115 -5.589653 6 N s 277 -5.016573 12 O s 304 -4.998955 13 O s 381 4.719642 16 N s 90 4.163054 5 C py 85 -4.136529 5 C px Vector 259 Occ=0.000000D+00 E= 1.672810D+00 MO Center= -3.6D-01, 1.2D+00, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 8.486452 6 N s 84 7.431343 5 C s 385 -7.316321 16 N s 354 -7.232949 15 C s 111 -5.943984 6 N s 381 5.245212 16 N s 169 -4.722887 8 O s 439 4.051049 18 O s 142 -3.886945 7 O s 412 3.380530 17 O s Vector 260 Occ=0.000000D+00 E= 1.688645D+00 MO Center= 5.0D-01, -9.1D-01, 6.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 10.604966 11 N s 219 -8.288967 10 C s 225 5.154270 10 C py 10 5.079090 1 C s 327 4.527156 14 C s 192 4.201469 9 C s 277 -4.074369 12 O s 304 -4.035019 13 O s 354 -4.022671 15 C s 84 -3.539224 5 C s Vector 261 Occ=0.000000D+00 E= 1.702390D+00 MO Center= 3.1D-02, -1.1D-01, -4.3D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 6.823473 5 C s 354 -6.624171 15 C s 192 -6.029945 9 C s 327 5.880510 14 C s 304 5.541381 13 O s 277 -5.251526 12 O s 251 4.291971 11 N px 220 3.233117 10 C px 11 -2.944560 1 C px 252 2.616409 11 N py Vector 262 Occ=0.000000D+00 E= 1.713248D+00 MO Center= 5.0D-01, -8.1D-01, -1.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 8.414372 11 N s 142 5.815462 7 O s 219 -5.839205 10 C s 37 -5.762861 2 C s 412 5.750949 17 O s 169 -5.050634 8 O s 439 -4.957899 18 O s 387 -4.871387 16 N py 10 4.821859 1 C s 225 4.543645 10 C py Vector 263 Occ=0.000000D+00 E= 1.725114D+00 MO Center= 3.9D-01, -6.7D-01, 4.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 10.252334 12 O s 304 -10.222386 13 O s 251 -8.760031 11 N px 84 8.617001 5 C s 354 -8.613787 15 C s 115 -6.792029 6 N s 385 6.783662 16 N s 439 -6.013502 18 O s 169 5.983247 8 O s 359 5.368584 15 C px Vector 264 Occ=0.000000D+00 E= 1.734628D+00 MO Center= 4.1D-01, -7.1D-01, 6.4D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 -23.374070 10 C s 192 21.350672 9 C s 327 21.335761 14 C s 84 -17.787429 5 C s 354 -17.645409 15 C s 10 13.062187 1 C s 193 -7.214449 9 C px 329 5.962338 14 C py 221 -5.925477 10 C py 12 -5.623772 1 C py Vector 265 Occ=0.000000D+00 E= 1.741587D+00 MO Center= -4.7D-01, 8.5D-01, -1.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 439 -4.517177 18 O s 169 4.399774 8 O s 412 3.871524 17 O s 142 -3.788679 7 O s 387 -3.753357 16 N py 277 -3.241400 12 O s 116 -3.223568 6 N px 304 3.230581 13 O s 251 2.629182 11 N px 15 -2.120032 1 C px Vector 266 Occ=0.000000D+00 E= 1.745835D+00 MO Center= -2.2D-01, 3.5D-01, 4.1D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 -13.100864 10 C s 192 12.815531 9 C s 327 12.730784 14 C s 354 -10.746551 15 C s 84 -10.685317 5 C s 10 8.941432 1 C s 37 -7.163111 2 C s 193 -4.399104 9 C px 329 4.357292 14 C py 86 3.719771 5 C py Vector 267 Occ=0.000000D+00 E= 1.774751D+00 MO Center= -6.8D-02, 3.3D-02, -3.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 9.326685 10 C s 246 -5.919949 11 N s 250 -5.816615 11 N s 439 -5.631400 18 O s 169 -5.345292 8 O s 84 -5.255117 5 C s 412 5.215244 17 O s 354 -5.096566 15 C s 142 4.882170 7 O s 221 -4.736070 10 C py Vector 268 Occ=0.000000D+00 E= 1.780906D+00 MO Center= -3.3D-01, 3.6D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 -8.287398 14 C s 192 7.821844 9 C s 412 -7.062603 17 O s 142 6.710846 7 O s 385 6.135313 16 N s 115 -5.709163 6 N s 387 4.877968 16 N py 84 -3.677917 5 C s 354 3.664860 15 C s 439 3.552333 18 O s Vector 269 Occ=0.000000D+00 E= 1.782375D+00 MO Center= -3.9D-01, 7.6D-01, 7.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 12.486019 2 C s 219 -10.536905 10 C s 246 5.776238 11 N s 12 -5.721700 1 C py 90 5.272472 5 C py 355 -5.239226 15 C px 115 -4.839616 6 N s 85 4.580306 5 C px 142 4.375446 7 O s 385 -4.250132 16 N s Vector 270 Occ=0.000000D+00 E= 1.789277D+00 MO Center= 2.3D-01, -2.8D-01, -1.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -9.326115 12 O s 304 9.322490 13 O s 251 9.272298 11 N px 387 -8.336349 16 N py 169 8.181374 8 O s 142 -7.972551 7 O s 439 -7.829584 18 O s 412 7.574889 17 O s 116 -7.253686 6 N px 356 -6.681831 15 C py Vector 271 Occ=0.000000D+00 E= 1.803258D+00 MO Center= 8.0D-02, -1.1D-01, -1.1D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 354 -10.011607 15 C s 84 9.809568 5 C s 327 6.563307 14 C s 192 -6.273297 9 C s 111 -5.025905 6 N s 381 4.990619 16 N s 382 4.115222 16 N px 113 3.988431 6 N py 169 -3.185340 8 O s 277 -3.192100 12 O s Vector 272 Occ=0.000000D+00 E= 1.835789D+00 MO Center= 2.6D-01, -4.6D-01, 5.2D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 -20.664842 9 C s 327 -20.614749 14 C s 84 19.066996 5 C s 354 18.981923 15 C s 10 -15.626317 1 C s 219 15.551754 10 C s 221 9.079077 10 C py 193 7.687912 9 C px 12 7.537209 1 C py 355 7.232604 15 C px Vector 273 Occ=0.000000D+00 E= 1.879157D+00 MO Center= -1.9D-01, 4.4D-02, -5.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 356 6.652431 15 C py 220 -6.599221 10 C px 11 6.392959 1 C px 85 6.084986 5 C px 277 5.112484 12 O s 304 -5.106259 13 O s 327 -5.064215 14 C s 251 -4.884725 11 N px 194 -4.848490 9 C py 328 -4.786911 14 C px Vector 274 Occ=0.000000D+00 E= 1.891591D+00 MO Center= -5.6D-02, 3.9D-01, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 7.127837 10 C s 192 -5.620977 9 C s 327 -4.294959 14 C s 84 4.038385 5 C s 246 -4.034447 11 N s 354 3.340860 15 C s 381 -3.078926 16 N s 111 -2.918308 6 N s 37 -2.852179 2 C s 454 2.552011 19 H s Vector 275 Occ=0.000000D+00 E= 1.893260D+00 MO Center= 1.5D-01, -3.4D-01, 4.7D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 -8.009868 14 C s 192 7.613486 9 C s 355 5.978938 15 C px 86 5.399623 5 C py 354 3.328670 15 C s 382 3.317751 16 N px 84 -2.987308 5 C s 113 2.607505 6 N py 111 -2.572724 6 N s 85 2.482787 5 C px Vector 276 Occ=0.000000D+00 E= 1.901896D+00 MO Center= -5.6D-01, 9.6D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 13.221836 14 C s 192 13.023684 9 C s 219 -10.190591 10 C s 84 -10.089106 5 C s 354 -10.061911 15 C s 86 5.512396 5 C py 356 5.280588 15 C py 383 -4.657968 16 N py 329 4.243407 14 C py 165 -3.913276 8 O s Vector 277 Occ=0.000000D+00 E= 1.938558D+00 MO Center= -5.4D-01, 9.3D-01, -6.7D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 20.682258 1 C s 85 7.816685 5 C px 327 -6.683717 14 C s 356 -6.656514 15 C py 192 -5.492499 9 C s 37 -4.854802 2 C s 12 -4.609792 1 C py 84 -4.597683 5 C s 221 4.509371 10 C py 354 -4.277310 15 C s Vector 278 Occ=0.000000D+00 E= 1.946000D+00 MO Center= 6.7D-01, -1.1D+00, 9.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 20.810993 9 C s 327 -20.297772 14 C s 220 -13.526637 10 C px 221 -8.181874 10 C py 247 7.666266 11 N px 86 7.191963 5 C py 328 -5.650494 14 C px 356 -5.394981 15 C py 273 -5.081650 12 O s 300 5.093225 13 O s Vector 279 Occ=0.000000D+00 E= 1.975656D+00 MO Center= -1.2D-01, 6.7D-03, -6.1D-04, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 6.632502 5 C s 354 -6.146194 15 C s 381 5.902886 16 N s 111 -5.612789 6 N s 192 -5.253372 9 C s 220 4.349487 10 C px 356 -4.155760 15 C py 327 3.712151 14 C s 194 3.646018 9 C py 11 -3.503534 1 C px Vector 280 Occ=0.000000D+00 E= 1.977914D+00 MO Center= 2.1D-01, -2.3D-01, 7.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 10.319204 14 C s 246 -9.785736 11 N s 192 9.699167 9 C s 354 -7.091005 15 C s 84 -6.224796 5 C s 221 -5.571913 10 C py 356 5.371760 15 C py 10 -4.984326 1 C s 329 4.836167 14 C py 86 4.735043 5 C py Vector 281 Occ=0.000000D+00 E= 2.000231D+00 MO Center= -9.6D-02, 2.3D-01, -4.6D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.408349 1 C s 84 -9.568726 5 C s 354 -9.332051 15 C s 219 8.583212 10 C s 246 -5.939993 11 N s 12 -4.438354 1 C py 111 4.090568 6 N s 381 3.895257 16 N s 11 2.801331 1 C px 85 2.653159 5 C px Vector 282 Occ=0.000000D+00 E= 2.017794D+00 MO Center= -1.7D-02, 4.6D-03, 1.3D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.410833 1 C px 220 -3.380966 10 C px 464 -3.272360 20 H s 454 3.235043 19 H s 344 -3.039890 14 C d 2 277 -2.449276 12 O s 304 2.441758 13 O s 371 -2.445301 15 C d 2 209 -2.393445 9 C d 2 85 2.335190 5 C px Vector 283 Occ=0.000000D+00 E= 2.067661D+00 MO Center= 1.6D-01, -3.0D-01, 1.7D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 356 4.322826 15 C py 84 3.951929 5 C s 354 -3.793359 15 C s 194 -3.332928 9 C py 329 3.150318 14 C py 85 3.117666 5 C px 86 -3.068396 5 C py 381 2.561002 16 N s 111 -2.542210 6 N s 251 -2.544972 11 N px Vector 284 Occ=0.000000D+00 E= 2.093752D+00 MO Center= 1.2D+00, -2.0D+00, 1.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.148033 1 C s 354 -1.698785 15 C s 84 -1.686765 5 C s 219 -1.576636 10 C s 12 -1.432906 1 C py 355 -1.310233 15 C px 246 1.132401 11 N s 85 1.115848 5 C px 215 -1.070633 10 C s 381 -1.026908 16 N s Vector 285 Occ=0.000000D+00 E= 2.096789D+00 MO Center= 5.2D-01, -1.0D+00, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 5.556878 10 C s 10 -3.382521 1 C s 381 3.286739 16 N s 111 2.997766 6 N s 246 -2.348043 11 N s 327 -2.199407 14 C s 355 2.019058 15 C px 328 -1.995731 14 C px 85 -1.676135 5 C px 344 -1.670659 14 C d 2 Vector 286 Occ=0.000000D+00 E= 2.101685D+00 MO Center= -4.2D-01, 9.2D-01, -2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 7.501542 9 C s 327 -7.412988 14 C s 86 4.125436 5 C py 111 -4.034252 6 N s 11 -3.869858 1 C px 381 3.760303 16 N s 220 -3.300456 10 C px 356 -3.084418 15 C py 355 2.928085 15 C px 12 -2.353018 1 C py Vector 287 Occ=0.000000D+00 E= 2.133474D+00 MO Center= -6.3D-01, 1.0D+00, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.090307 1 C s 85 3.104506 5 C px 12 -2.616323 1 C py 356 -2.549291 15 C py 111 -2.241257 6 N s 37 2.207670 2 C s 381 -2.105375 16 N s 355 -1.860551 15 C px 219 -1.514539 10 C s 11 1.486872 1 C px Vector 288 Occ=0.000000D+00 E= 2.158502D+00 MO Center= -7.1D-01, 1.2D+00, -4.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 5.494784 5 C px 194 -5.450737 9 C py 220 -5.292953 10 C px 328 -5.259996 14 C px 356 4.865941 15 C py 111 -3.729529 6 N s 381 3.701608 16 N s 27 3.406079 1 C d 2 221 -3.153980 10 C py 84 3.088156 5 C s Vector 289 Occ=0.000000D+00 E= 2.190208D+00 MO Center= 4.2D-02, -4.6D-02, 2.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 6.235699 10 C s 192 -2.602529 9 C s 327 -2.560714 14 C s 10 -2.341704 1 C s 232 2.202731 10 C d -2 246 -2.185534 11 N s 328 -2.139317 14 C px 355 2.008833 15 C px 23 1.926018 1 C d -2 194 1.864062 9 C py Vector 290 Occ=0.000000D+00 E= 2.250518D+00 MO Center= 1.1D+00, 3.9D-01, -6.0D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 5.747849 10 C s 327 -3.926176 14 C s 192 -3.885881 9 C s 232 2.297122 10 C d -2 340 2.261412 14 C d -2 464 -2.254559 20 H s 356 -2.228519 15 C py 193 2.210604 9 C px 111 2.096050 6 N s 454 -2.092382 19 H s Vector 291 Occ=0.000000D+00 E= 2.251607D+00 MO Center= -4.8D-01, -1.4D+00, 4.9D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 3.970267 10 C s 192 -2.728052 9 C s 327 -2.678127 14 C s 381 1.920893 16 N s 328 -1.678351 14 C px 85 1.658810 5 C px 454 -1.618925 19 H s 209 1.584404 9 C d 2 86 -1.469754 5 C py 232 1.389654 10 C d -2 Vector 292 Occ=0.000000D+00 E= 2.296269D+00 MO Center= 8.1D-02, -9.2D-02, -3.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.794006 16 N d -1 262 0.770029 11 N d 1 368 -0.741741 15 C d -1 206 0.698337 9 C d -1 127 -0.688517 6 N d 1 235 -0.651619 10 C d 1 100 0.635082 5 C d 1 86 -0.614680 5 C py 26 0.610095 1 C d 1 343 -0.606215 14 C d 1 Vector 293 Occ=0.000000D+00 E= 2.432004D+00 MO Center= -1.4D-01, 2.3D-01, -4.8D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.598805 1 C s 84 -6.429869 5 C s 354 -6.390263 15 C s 219 -5.727341 10 C s 209 -4.917547 9 C d 2 454 4.828668 19 H s 464 4.841999 20 H s 371 4.667290 15 C d 2 192 4.344482 9 C s 327 4.362476 14 C s Vector 294 Occ=0.000000D+00 E= 2.507335D+00 MO Center= -2.6D-01, 1.4D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 381 3.625925 16 N s 111 -3.141717 6 N s 435 -2.834495 18 O s 165 2.585080 8 O s 194 -2.426630 9 C py 356 2.401221 15 C py 328 -2.205358 14 C px 220 -2.086042 10 C px 367 2.020592 15 C d -2 101 -1.860391 5 C d 2 Vector 295 Occ=0.000000D+00 E= 2.515609D+00 MO Center= 9.7D-02, 3.7D-02, 3.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 5.931155 6 N s 381 5.739113 16 N s 246 4.685247 11 N s 10 -4.592542 1 C s 165 -3.248511 8 O s 435 -3.056577 18 O s 454 -2.629473 19 H s 464 -2.590010 20 H s 85 -2.300247 5 C px 354 2.244464 15 C s Vector 296 Occ=0.000000D+00 E= 2.547450D+00 MO Center= -8.1D-01, 1.1D+00, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 381 5.229498 16 N s 408 -4.986936 17 O s 138 4.663478 7 O s 111 -4.522360 6 N s 354 -2.754333 15 C s 113 -2.611344 6 N py 140 -2.608528 7 O py 410 2.592996 17 O py 11 -2.336366 1 C px 273 2.273259 12 O s Vector 297 Occ=0.000000D+00 E= 2.549069D+00 MO Center= 1.2D+00, -1.9D+00, 1.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 9.348229 11 N s 300 -4.743271 13 O s 219 -4.634292 10 C s 273 -4.352413 12 O s 111 -4.128392 6 N s 84 3.596753 5 C s 194 -3.538736 9 C py 354 3.022386 15 C s 381 -3.010642 16 N s 274 2.926039 12 O px Vector 298 Occ=0.000000D+00 E= 2.572540D+00 MO Center= -1.9D+00, -2.3D-02, -1.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 6.741327 16 N py 435 5.516142 18 O s 356 -4.907736 15 C py 408 -4.847989 17 O s 327 -3.707435 14 C s 192 -3.489824 9 C s 219 3.497518 10 C s 439 3.296449 18 O s 111 3.059496 6 N s 437 2.955070 18 O py Vector 299 Occ=0.000000D+00 E= 2.573239D+00 MO Center= 1.1D+00, 1.2D+00, -9.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 5.822854 6 N px 165 -5.703585 8 O s 85 -4.278722 5 C px 138 4.254248 7 O s 166 3.499174 8 O px 220 3.431111 10 C px 113 -3.209254 6 N py 169 -3.172857 8 O s 381 -3.138866 16 N s 300 -2.957839 13 O s Vector 300 Occ=0.000000D+00 E= 2.595809D+00 MO Center= 1.0D+00, -1.6D+00, 8.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 9.791863 9 C s 327 -9.598641 14 C s 220 -7.759496 10 C px 247 7.116024 11 N px 273 -6.170958 12 O s 300 6.141666 13 O s 221 -4.624157 10 C py 248 4.197015 11 N py 274 3.680263 12 O px 302 3.214484 13 O py Vector 301 Occ=0.000000D+00 E= 2.612410D+00 MO Center= -3.5D-01, 6.8D-01, -5.7D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.860872 6 N px 165 -2.695425 8 O s 435 -2.574141 18 O s 383 -2.347113 16 N py 12 -1.962579 1 C py 10 1.947368 1 C s 355 -1.665816 15 C px 86 1.645334 5 C py 166 1.593309 8 O px 367 -1.508341 15 C d -2 Vector 302 Occ=0.000000D+00 E= 2.636675D+00 MO Center= 4.0D-02, -9.9D-02, 1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 4.400346 11 N s 84 -3.488549 5 C s 354 -3.497363 15 C s 246 -3.194202 11 N s 385 3.168180 16 N s 115 3.063041 6 N s 37 2.502327 2 C s 12 -2.339480 1 C py 209 -2.198521 9 C d 2 10 2.160173 1 C s Vector 303 Occ=0.000000D+00 E= 2.691659D+00 MO Center= -6.5D-01, 4.1D-01, -5.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 5.718477 6 N s 327 4.146710 14 C s 385 -4.084551 16 N s 10 -2.836381 1 C s 12 2.292484 1 C py 356 2.279795 15 C py 359 -2.137615 15 C px 84 -2.089664 5 C s 97 1.924894 5 C d -2 220 1.806100 10 C px Vector 304 Occ=0.000000D+00 E= 2.692203D+00 MO Center= -1.7D-02, 6.8D-01, -4.8D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 385 5.241793 16 N s 192 4.179064 9 C s 115 -3.340324 6 N s 10 -3.303515 1 C s 11 -2.272313 1 C px 23 2.115636 1 C d -2 193 -1.947897 9 C px 354 -1.923474 15 C s 371 1.924423 15 C d 2 86 1.837408 5 C py Vector 305 Occ=0.000000D+00 E= 2.711231D+00 MO Center= 6.4D-01, -1.0D+00, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 8.131160 11 N s 219 -4.787879 10 C s 10 3.866545 1 C s 37 -3.282252 2 C s 194 -3.009213 9 C py 354 2.890521 15 C s 84 2.856162 5 C s 85 2.728459 5 C px 277 -2.721170 12 O s 356 -2.579389 15 C py Vector 306 Occ=0.000000D+00 E= 2.718645D+00 MO Center= 7.5D-01, -1.3D+00, 1.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 247 4.099996 11 N px 304 4.087000 13 O s 277 -3.845979 12 O s 11 3.263565 1 C px 251 3.228310 11 N px 236 -3.079426 10 C d 2 356 3.049051 15 C py 359 -2.780392 15 C px 115 2.695013 6 N s 454 2.689667 19 H s Vector 307 Occ=0.000000D+00 E= 2.746999D+00 MO Center= -9.9D-01, 1.7D+00, -1.0D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 -6.127799 6 N s 37 6.011505 2 C s 385 -6.021107 16 N s 219 -3.687240 10 C s 250 3.443724 11 N s 90 3.346467 5 C py 359 -3.009254 15 C px 142 2.974535 7 O s 56 -2.890473 3 H s 412 2.899646 17 O s Vector 308 Occ=0.000000D+00 E= 2.826904D+00 MO Center= -7.8D-01, 1.3D+00, 1.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.821604 10 C s 10 -2.559496 1 C s 37 -2.557077 2 C s 327 -2.566968 14 C s 192 -2.538961 9 C s 355 2.334895 15 C px 193 2.052099 9 C px 12 1.950450 1 C py 111 1.942973 6 N s 381 1.941076 16 N s Vector 309 Occ=0.000000D+00 E= 2.853210D+00 MO Center= 4.4D-01, -7.6D-01, 3.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 -1.252125 14 C pz 191 1.243724 9 C pz 220 1.171148 10 C px 11 -0.944021 1 C px 247 -0.939143 11 N px 322 0.881109 14 C pz 187 -0.873378 9 C pz 385 0.795214 16 N s 115 -0.769095 6 N s 221 0.726652 10 C py Vector 310 Occ=0.000000D+00 E= 2.874698D+00 MO Center= 5.4D-01, -4.3D-01, 8.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 4.141710 5 C s 327 -4.131340 14 C s 354 4.128490 15 C s 192 -3.754500 9 C s 219 2.859635 10 C s 10 -2.337267 1 C s 86 -2.291810 5 C py 193 2.252826 9 C px 329 -2.037733 14 C py 169 1.827142 8 O s Vector 311 Occ=0.000000D+00 E= 2.878193D+00 MO Center= -4.8D-01, 3.3D-01, -6.8D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 2.079815 9 C s 439 -1.689117 18 O s 383 -1.582097 16 N py 464 1.572171 20 H s 329 1.445318 14 C py 353 -1.283013 15 C pz 169 1.259425 8 O s 454 -1.244231 19 H s 220 -1.134264 10 C px 355 -1.088043 15 C px Vector 312 Occ=0.000000D+00 E= 2.909358D+00 MO Center= -6.5D-01, 1.1D+00, 7.8D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.128058 10 C s 193 2.291053 9 C px 327 -2.188838 14 C s 192 -2.154025 9 C s 221 1.850292 10 C py 329 -1.846940 14 C py 84 1.620785 5 C s 354 1.625830 15 C s 328 -1.428107 14 C px 220 -1.110207 10 C px Vector 313 Occ=0.000000D+00 E= 2.931983D+00 MO Center= 3.9D-01, -6.6D-01, 7.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 4.181303 9 C px 329 4.095973 14 C py 84 2.895194 5 C s 354 -2.862156 15 C s 86 -2.683327 5 C py 251 -2.594001 11 N px 454 -2.493923 19 H s 464 2.477857 20 H s 192 -2.451106 9 C s 277 2.400589 12 O s Vector 314 Occ=0.000000D+00 E= 2.955876D+00 MO Center= 1.3D-01, -2.0D-01, 7.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 7.413155 10 C s 84 5.859258 5 C s 354 5.811996 15 C s 192 -5.471019 9 C s 327 -5.471478 14 C s 193 5.024241 9 C px 329 -4.363345 14 C py 221 3.750707 10 C py 10 -3.689151 1 C s 355 3.243717 15 C px Vector 315 Occ=0.000000D+00 E= 3.037462D+00 MO Center= -4.8D-01, 8.2D-01, 8.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 6.042976 1 C px 12 3.582949 1 C py 356 3.368673 15 C py 38 -3.283902 2 C px 85 3.074131 5 C px 251 -2.631063 11 N px 354 2.598776 15 C s 84 -2.574099 5 C s 56 2.095605 3 H s 66 -2.095900 4 H s Vector 316 Occ=0.000000D+00 E= 3.082305D+00 MO Center= 9.4D-02, -1.6D-01, 5.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.628202 1 C s 84 -1.673316 5 C s 354 -1.642366 15 C s 37 -1.030604 2 C s 17 -1.005083 1 C pz 219 -0.933779 10 C s 192 0.916021 9 C s 327 0.915039 14 C s 226 0.869905 10 C pz 91 0.827679 5 C pz Vector 317 Occ=0.000000D+00 E= 3.088867D+00 MO Center= -7.2D-01, 1.2D+00, 1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 5.074456 1 C px 38 -3.317915 2 C px 84 -3.251530 5 C s 354 3.247035 15 C s 12 3.004033 1 C py 356 2.907168 15 C py 142 -2.502371 7 O s 412 2.479954 17 O s 85 2.419362 5 C px 251 2.376548 11 N px Vector 318 Occ=0.000000D+00 E= 3.124059D+00 MO Center= -9.0D-02, 1.5D-01, 5.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 354 -3.029175 15 C s 84 2.981743 5 C s 11 -2.200651 1 C px 385 2.128926 16 N s 115 -2.098239 6 N s 381 1.781962 16 N s 111 -1.761628 6 N s 356 -1.448147 15 C py 192 1.402389 9 C s 327 -1.360141 14 C s Vector 319 Occ=0.000000D+00 E= 3.148606D+00 MO Center= -2.6D-01, 4.4D-01, 1.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.275115 1 C s 12 -3.031598 1 C py 85 2.373059 5 C px 37 2.320753 2 C s 11 1.819229 1 C px 356 -1.794315 15 C py 84 -1.692075 5 C s 354 -1.657067 15 C s 355 -1.548479 15 C px 198 1.325997 9 C py Vector 320 Occ=0.000000D+00 E= 3.173650D+00 MO Center= -2.4D-01, 4.1D-01, 9.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.991279 2 C s 12 -2.016609 1 C py 10 -1.192341 1 C s 11 1.181308 1 C px 86 1.118383 5 C py 39 -1.091744 2 C py 355 -1.070642 15 C px 354 -0.828105 15 C s 84 -0.812848 5 C s 385 0.732308 16 N s Vector 321 Occ=0.000000D+00 E= 3.224030D+00 MO Center= -4.4D-01, 7.3D-01, 4.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 354 4.586609 15 C s 84 4.486092 5 C s 192 -3.215585 9 C s 327 -3.176948 14 C s 221 2.411719 10 C py 246 2.335610 11 N s 193 2.248535 9 C px 219 2.023731 10 C s 329 -2.032182 14 C py 111 -1.931316 6 N s Vector 322 Occ=0.000000D+00 E= 3.241348D+00 MO Center= -2.5D-01, 4.3D-01, 8.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 6.286646 1 C px 356 4.931058 15 C py 85 4.473736 5 C px 84 -3.965799 5 C s 354 3.894774 15 C s 12 3.689693 1 C py 86 -2.142250 5 C py 38 -2.089488 2 C px 328 -1.975858 14 C px 383 -1.740103 16 N py Vector 323 Occ=0.000000D+00 E= 3.269389D+00 MO Center= 1.9D-01, -3.2D-01, 8.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 3.752581 10 C s 327 -2.803671 14 C s 192 -2.781204 9 C s 10 -2.569631 1 C s 84 2.492628 5 C s 221 2.464925 10 C py 354 2.467527 15 C s 250 2.232692 11 N s 193 2.150925 9 C px 329 -2.102717 14 C py Vector 324 Occ=0.000000D+00 E= 3.279494D+00 MO Center= -2.8D-01, 4.7D-01, 6.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 3.370033 10 C s 250 2.341429 11 N s 193 2.103767 9 C px 10 -1.843713 1 C s 192 -1.838121 9 C s 327 -1.809550 14 C s 354 1.808943 15 C s 84 1.790746 5 C s 221 1.675055 10 C py 329 -1.674418 14 C py Vector 325 Occ=0.000000D+00 E= 3.294792D+00 MO Center= -9.8D-01, 1.7D+00, 1.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.291487 1 C px 356 2.441077 15 C py 85 2.393425 5 C px 116 2.393598 6 N px 15 2.371046 1 C px 387 2.330196 16 N py 142 2.192934 7 O s 412 -2.196157 17 O s 84 -2.030977 5 C s 354 1.999719 15 C s Vector 326 Occ=0.000000D+00 E= 3.307120D+00 MO Center= 1.8D-01, -3.2D-01, 9.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 7.668795 10 C s 10 -5.526398 1 C s 12 3.744066 1 C py 355 3.523414 15 C px 354 3.369474 15 C s 84 3.347718 5 C s 192 -3.132290 9 C s 327 -3.121926 14 C s 85 -3.076141 5 C px 193 3.082479 9 C px Vector 327 Occ=0.000000D+00 E= 3.317035D+00 MO Center= 1.6D-01, -2.7D-01, 3.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 1.786435 10 C px 327 1.498081 14 C s 192 -1.403057 9 C s 194 1.284266 9 C py 328 1.239910 14 C px 84 -1.081409 5 C s 221 1.028337 10 C py 354 1.002595 15 C s 385 -0.962408 16 N s 115 0.944720 6 N s Vector 328 Occ=0.000000D+00 E= 3.333361D+00 MO Center= -2.1D-01, 3.4D-01, 6.6D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 3.237767 10 C s 37 -2.365028 2 C s 246 -2.365024 11 N s 12 1.478960 1 C py 367 1.305656 15 C d -2 225 -1.255715 10 C py 340 1.180341 14 C d -2 217 -1.170948 10 C py 8 1.126210 1 C py 101 1.130678 5 C d 2 Vector 329 Occ=0.000000D+00 E= 3.337659D+00 MO Center= -3.5D-01, 6.0D-01, 1.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 4.410193 5 C s 354 -4.419535 15 C s 11 -3.440903 1 C px 111 -2.985886 6 N s 381 2.956978 16 N s 12 -2.053472 1 C py 356 -1.839575 15 C py 38 1.768435 2 C px 359 1.691753 15 C px 54 1.587088 2 C d 2 Vector 330 Occ=0.000000D+00 E= 3.368473D+00 MO Center= 1.5D-02, -2.7D-02, 4.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 1.174857 14 C s 192 1.166495 9 C s 115 1.070408 6 N s 385 1.075450 16 N s 219 -0.925637 10 C s 10 -0.798087 1 C s 383 -0.772229 16 N py 356 0.750008 15 C py 222 0.742648 10 C pz 13 0.722371 1 C pz Vector 331 Occ=0.000000D+00 E= 3.423162D+00 MO Center= -5.7D-01, 9.7D-01, 1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 4.711004 1 C px 220 -4.029312 10 C px 192 3.796622 9 C s 327 -3.803832 14 C s 85 3.320970 5 C px 356 2.859933 15 C py 12 2.797490 1 C py 84 -2.560771 5 C s 354 2.570424 15 C s 328 -2.442993 14 C px Vector 332 Occ=0.000000D+00 E= 3.479297D+00 MO Center= -6.6D-01, 1.1D+00, 1.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.103291 2 C s 10 -4.528406 1 C s 84 -3.247845 5 C s 354 -3.221321 15 C s 12 -3.199985 1 C py 192 2.857337 9 C s 327 2.840321 14 C s 39 -2.414834 2 C py 11 1.902666 1 C px 221 -1.665248 10 C py Vector 333 Occ=0.000000D+00 E= 3.493517D+00 MO Center= 6.7D-02, -1.0D-01, 6.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 -1.900351 5 C s 327 1.849313 14 C s 354 1.838085 15 C s 192 -1.744840 9 C s 11 1.733238 1 C px 220 1.315784 10 C px 381 -1.106135 16 N s 86 -1.098532 5 C py 111 1.103595 6 N s 356 1.047734 15 C py Vector 334 Occ=0.000000D+00 E= 3.494433D+00 MO Center= 1.4D-01, -2.5D-01, 6.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 4.801558 9 C s 327 -4.818316 14 C s 220 -4.246805 10 C px 194 -2.845895 9 C py 221 -2.474866 10 C py 328 -2.330195 14 C px 247 2.134531 11 N px 85 1.684484 5 C px 11 1.614934 1 C px 329 1.621601 14 C py Vector 335 Occ=0.000000D+00 E= 3.502807D+00 MO Center= -2.6D-01, 4.6D-01, 7.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 2.847757 11 N s 246 2.488914 11 N s 219 -2.316318 10 C s 221 2.020265 10 C py 192 -1.858128 9 C s 327 -1.578876 14 C s 56 -1.354179 3 H s 66 -1.342656 4 H s 329 -1.323904 14 C py 340 -1.273664 14 C d -2 Vector 336 Occ=0.000000D+00 E= 3.540310D+00 MO Center= 1.5D-01, -2.4D-01, 9.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 6.128853 10 C px 327 5.052217 14 C s 192 -5.023123 9 C s 221 3.633054 10 C py 247 -3.583223 11 N px 194 3.526421 9 C py 329 -3.139873 14 C py 328 2.261142 14 C px 84 -2.148290 5 C s 248 -2.120191 11 N py Vector 337 Occ=0.000000D+00 E= 3.547989D+00 MO Center= -1.7D-01, 2.8D-01, 6.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 1.220217 5 C s 354 1.226070 15 C s 10 -0.988759 1 C s 387 -0.982401 16 N py 13 -0.963157 1 C pz 412 0.948032 17 O s 142 0.940226 7 O s 198 -0.854567 9 C py 90 0.826615 5 C py 117 -0.759843 6 N py Vector 338 Occ=0.000000D+00 E= 3.574057D+00 MO Center= -2.3D-01, 3.6D-01, 7.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 354 -3.445232 15 C s 84 3.207584 5 C s 192 -2.159687 9 C s 327 2.153522 14 C s 115 -1.059088 6 N s 385 1.023721 16 N s 11 -1.014571 1 C px 12 -0.839399 1 C py 328 -0.813825 14 C px 194 -0.794999 9 C py Vector 339 Occ=0.000000D+00 E= 3.581290D+00 MO Center= -1.1D-01, 2.2D-01, 4.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 5.110706 10 C s 12 -4.420711 1 C py 354 -3.624881 15 C s 84 -3.499240 5 C s 37 3.023639 2 C s 11 2.600554 1 C px 86 2.385525 5 C py 221 2.351195 10 C py 328 -1.998137 14 C px 355 -1.967213 15 C px Vector 340 Occ=0.000000D+00 E= 3.590609D+00 MO Center= -9.4D-02, 1.5D-01, 4.1D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 7.566711 14 C s 192 -7.516728 9 C s 84 7.180700 5 C s 354 -7.082568 15 C s 355 -3.198851 15 C px 86 -3.117554 5 C py 193 3.079553 9 C px 329 3.067322 14 C py 359 -1.438352 15 C px 11 -1.415671 1 C px Vector 341 Occ=0.000000D+00 E= 3.608952D+00 MO Center= -1.6D-01, 2.9D-01, 3.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 356 3.794498 15 C py 11 3.565317 1 C px 86 -3.330452 5 C py 327 2.783491 14 C s 192 -2.705250 9 C s 329 2.508102 14 C py 194 -2.485499 9 C py 85 2.462870 5 C px 12 2.005268 1 C py 355 -1.829847 15 C px Vector 342 Occ=0.000000D+00 E= 3.612059D+00 MO Center= -1.6D-01, 2.8D-01, 8.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 4.723881 2 C s 10 -3.162021 1 C s 219 -2.510828 10 C s 192 2.251210 9 C s 12 -2.230647 1 C py 327 2.161850 14 C s 355 -1.496266 15 C px 11 1.307982 1 C px 115 -1.297647 6 N s 385 -1.299662 16 N s Vector 343 Occ=0.000000D+00 E= 3.617377D+00 MO Center= 1.1D-01, -1.9D-01, 4.4D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 5.444473 1 C py 219 -5.334253 10 C s 84 5.240949 5 C s 354 5.188753 15 C s 37 -4.966919 2 C s 355 3.625298 15 C px 86 -3.586071 5 C py 11 -3.138542 1 C px 10 -2.000882 1 C s 194 -2.006453 9 C py Vector 344 Occ=0.000000D+00 E= 3.632648D+00 MO Center= 1.5D-01, -2.6D-01, 9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.781159 2 C s 10 -1.455313 1 C s 354 -0.853904 15 C s 84 -0.839077 5 C s 330 -0.783360 14 C pz 195 -0.778228 9 C pz 233 0.704294 10 C d -1 341 -0.698599 14 C d -1 208 -0.655393 9 C d 1 13 -0.648690 1 C pz Vector 345 Occ=0.000000D+00 E= 3.661848D+00 MO Center= -4.2D-01, 7.1D-01, 7.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 -7.806249 10 C s 192 7.509668 9 C s 327 7.481731 14 C s 10 -6.782581 1 C s 12 -4.089837 1 C py 37 3.855341 2 C s 86 3.380348 5 C py 355 -2.588804 15 C px 11 2.383008 1 C px 356 2.272144 15 C py Vector 346 Occ=0.000000D+00 E= 3.692138D+00 MO Center= -4.8D-01, 8.1D-01, 2.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 1.882119 10 C s 84 -1.691165 5 C s 354 -1.606461 15 C s 194 1.587587 9 C py 192 1.440558 9 C s 327 1.445908 14 C s 86 1.401474 5 C py 10 -1.284930 1 C s 328 -1.144789 14 C px 205 -1.130501 9 C d -2 Vector 347 Occ=0.000000D+00 E= 3.715035D+00 MO Center= -2.7D-01, 4.6D-01, -1.4D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.928208 9 C py 354 -3.920674 15 C s 84 3.750512 5 C s 328 -3.509138 14 C px 356 2.939660 15 C py 85 2.622308 5 C px 220 -2.542762 10 C px 383 -2.019675 16 N py 221 -1.775644 10 C py 86 -1.538367 5 C py Vector 348 Occ=0.000000D+00 E= 3.718063D+00 MO Center= -1.6D-01, 2.7D-01, 7.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 6.783263 10 C s 37 -5.214756 2 C s 12 5.099140 1 C py 192 -3.733418 9 C s 327 -3.661515 14 C s 11 -3.083377 1 C px 328 -2.735098 14 C px 221 2.711672 10 C py 355 2.417941 15 C px 39 2.346661 2 C py Vector 349 Occ=0.000000D+00 E= 3.764254D+00 MO Center= -1.4D-01, 2.4D-01, 6.8D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 4.138593 5 C s 354 -4.107876 15 C s 192 -3.266868 9 C s 327 3.227241 14 C s 356 2.653771 15 C py 85 2.587966 5 C px 194 -2.262147 9 C py 328 -2.232278 14 C px 115 -1.654537 6 N s 385 1.640384 16 N s Vector 350 Occ=0.000000D+00 E= 3.789702D+00 MO Center= -3.8D-01, 6.2D-01, 3.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 4.009630 5 C px 356 3.417479 15 C py 27 2.961617 1 C d 2 11 2.416486 1 C px 192 -2.192084 9 C s 327 2.159275 14 C s 355 2.092421 15 C px 54 1.819392 2 C d 2 56 1.658296 3 H s 66 -1.641291 4 H s Vector 351 Occ=0.000000D+00 E= 3.796561D+00 MO Center= 1.2D-01, -2.0D-01, 5.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.548442 1 C s 464 -2.550562 20 H s 454 -2.522700 19 H s 385 -2.115575 16 N s 23 -2.085150 1 C d -2 97 -2.078480 5 C d -2 115 -2.026309 6 N s 325 -1.676578 14 C py 189 1.642755 9 C px 209 1.560091 9 C d 2 Vector 352 Occ=0.000000D+00 E= 3.813566D+00 MO Center= -1.1D-01, 3.7D-01, 5.1D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 3.574166 5 C s 354 -3.446393 15 C s 385 2.108767 16 N s 115 -2.008066 6 N s 328 -1.639034 14 C px 194 -1.585175 9 C py 236 1.582890 10 C d 2 89 1.299077 5 C px 15 -1.170036 1 C px 359 1.135153 15 C px Vector 353 Occ=0.000000D+00 E= 3.820162D+00 MO Center= 5.7D-01, -1.1D+00, 8.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.439315 1 C s 327 2.807725 14 C s 354 -2.733627 15 C s 192 2.597416 9 C s 219 -2.406413 10 C s 84 -2.251599 5 C s 12 -1.914522 1 C py 115 -1.638811 6 N s 454 -1.557516 19 H s 464 -1.554892 20 H s Vector 354 Occ=0.000000D+00 E= 3.835219D+00 MO Center= -7.0D-01, 1.2D+00, 1.5D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 2.598768 9 C s 327 -2.481463 14 C s 84 -2.343166 5 C s 354 2.232234 15 C s 34 -2.139860 2 C px 66 -1.668716 4 H s 56 1.658800 3 H s 42 -1.449135 2 C px 111 1.352439 6 N s 381 -1.309459 16 N s Vector 355 Occ=0.000000D+00 E= 3.862844D+00 MO Center= -2.2D-02, 4.4D-02, 3.2D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 -6.567924 5 C s 354 -6.525901 15 C s 10 6.366636 1 C s 192 5.456262 9 C s 327 5.433852 14 C s 219 -4.387937 10 C s 12 -3.372695 1 C py 355 -2.784088 15 C px 193 -2.428473 9 C px 329 2.322654 14 C py Vector 356 Occ=0.000000D+00 E= 3.900970D+00 MO Center= -2.9D-01, 4.8D-01, -2.1D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.918840 1 C s 84 -12.002414 5 C s 354 -11.988817 15 C s 192 9.150872 9 C s 327 9.147102 14 C s 219 -7.842376 10 C s 193 -4.976087 9 C px 329 4.494949 14 C py 12 -4.130573 1 C py 355 -4.127657 15 C px Vector 357 Occ=0.000000D+00 E= 3.935661D+00 MO Center= 2.1D-01, -3.5D-01, 7.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 -5.242247 14 C s 192 5.186180 9 C s 356 -4.165888 15 C py 220 -4.045828 10 C px 85 -3.771023 5 C px 11 -3.640090 1 C px 359 -2.670793 15 C px 221 -2.380108 10 C py 90 -2.290489 5 C py 209 -2.173363 9 C d 2 Vector 358 Occ=0.000000D+00 E= 3.979953D+00 MO Center= -2.3D-01, 3.7D-01, 2.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 4.683311 1 C px 356 4.299484 15 C py 85 3.722886 5 C px 12 2.776501 1 C py 327 2.301413 14 C s 192 -2.263360 9 C s 86 -2.137802 5 C py 101 -2.091469 5 C d 2 367 2.089369 15 C d -2 194 -1.629878 9 C py Vector 359 Occ=0.000000D+00 E= 3.998496D+00 MO Center= 7.0D-01, -6.6D-01, 7.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 0.852644 19 H pz 192 0.836366 9 C s 327 0.797965 14 C s 462 -0.786164 19 H pz 469 0.735511 20 H pz 472 -0.678975 20 H pz 219 -0.611368 10 C s 23 -0.578947 1 C d -2 115 0.556403 6 N s 385 0.526966 16 N s Vector 360 Occ=0.000000D+00 E= 4.000872D+00 MO Center= 3.7D-01, -1.1D+00, 6.8D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 356 0.991460 15 C py 85 0.971647 5 C px 469 -0.851953 20 H pz 194 -0.822447 9 C py 11 0.793093 1 C px 472 0.776663 20 H pz 459 0.733860 19 H pz 328 -0.712543 14 C px 220 -0.684261 10 C px 462 -0.670092 19 H pz Vector 361 Occ=0.000000D+00 E= 4.014205D+00 MO Center= -1.5D-01, 2.5D-01, 4.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 -11.248710 10 C s 192 10.265634 9 C s 327 10.224004 14 C s 84 -5.634526 5 C s 354 -5.627740 15 C s 10 4.723573 1 C s 193 -3.673766 9 C px 86 3.455015 5 C py 23 -3.364905 1 C d -2 355 -3.078814 15 C px Vector 362 Occ=0.000000D+00 E= 4.045529D+00 MO Center= -1.2D+00, 2.0D+00, 1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 3.381536 10 C s 192 -2.716708 9 C s 327 -2.723832 14 C s 86 -1.549130 5 C py 90 -1.410339 5 C py 355 1.384184 15 C px 387 1.252529 16 N py 116 -1.147304 6 N px 360 -1.075583 15 C py 246 -1.045378 11 N s Vector 363 Occ=0.000000D+00 E= 4.059691D+00 MO Center= 1.3D-01, -2.1D-01, 8.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 3.742562 10 C s 192 -3.119790 9 C s 327 -3.099859 14 C s 329 -1.978653 14 C py 250 -1.914506 11 N s 194 -1.854270 9 C py 84 1.781601 5 C s 354 1.754923 15 C s 232 -1.737576 10 C d -2 86 -1.629804 5 C py Vector 364 Occ=0.000000D+00 E= 4.064801D+00 MO Center= -1.6D+00, 2.7D+00, 2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 1.966871 15 C px 89 1.620033 5 C px 15 -1.587748 1 C px 116 -1.403282 6 N px 90 1.359102 5 C py 169 1.317834 8 O s 439 -1.323110 18 O s 115 -1.194441 6 N s 385 1.192513 16 N s 387 -1.137078 16 N py Vector 365 Occ=0.000000D+00 E= 4.099884D+00 MO Center= -4.0D-02, 6.7D-02, 8.1D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.526573 1 C s 246 -3.164417 11 N s 37 -2.929040 2 C s 219 2.744729 10 C s 454 2.746544 19 H s 464 2.734713 20 H s 209 -2.442142 9 C d 2 232 -2.374160 10 C d -2 84 -2.241326 5 C s 354 -2.247680 15 C s Vector 366 Occ=0.000000D+00 E= 4.117953D+00 MO Center= -2.7D-01, 4.6D-01, 1.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 4.633527 5 C s 354 -4.616667 15 C s 192 -4.549158 9 C s 327 4.554352 14 C s 111 -2.679582 6 N s 381 2.666478 16 N s 464 -2.017749 20 H s 454 2.005622 19 H s 220 1.592975 10 C px 385 -1.592580 16 N s Vector 367 Occ=0.000000D+00 E= 4.182853D+00 MO Center= -8.4D-02, 1.4D-01, 5.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 2.797319 9 C py 328 2.368343 14 C px 356 -1.661399 15 C py 86 1.571314 5 C py 97 1.567728 5 C d -2 251 1.548911 11 N px 329 -1.520816 14 C py 277 -1.377269 12 O s 304 1.373590 13 O s 371 -1.328342 15 C d 2 Vector 368 Occ=0.000000D+00 E= 4.246038D+00 MO Center= -7.7D-01, 1.3D+00, 9.4D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 3.373688 5 C px 356 3.308152 15 C py 11 3.167986 1 C px 194 -3.058698 9 C py 220 -3.016085 10 C px 328 -2.810716 14 C px 27 2.253661 1 C d 2 12 1.848126 1 C py 221 -1.787391 10 C py 192 1.448392 9 C s Vector 369 Occ=0.000000D+00 E= 4.278831D+00 MO Center= -1.3D+00, 2.2D+00, 1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -3.388152 2 C s 12 3.273968 1 C py 84 3.036488 5 C s 354 3.036070 15 C s 219 2.809249 10 C s 327 -2.039920 14 C s 10 -2.000105 1 C s 192 -2.001508 9 C s 11 -1.917000 1 C px 39 1.851314 2 C py Vector 370 Occ=0.000000D+00 E= 4.304521D+00 MO Center= -2.5D-01, 3.6D-01, 2.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 4.538688 5 C s 354 4.489628 15 C s 219 4.427954 10 C s 327 -4.385340 14 C s 192 -4.317026 9 C s 10 -3.739280 1 C s 37 3.161124 2 C s 371 -2.918125 15 C d 2 23 -2.819077 1 C d -2 97 -2.519512 5 C d -2 Vector 371 Occ=0.000000D+00 E= 4.313792D+00 MO Center= -3.2D-01, 6.3D-01, 4.0D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 -2.068041 10 C px 97 1.999598 5 C d -2 192 1.934536 9 C s 371 -1.746945 15 C d 2 327 -1.643262 14 C s 27 -1.531507 1 C d 2 354 -1.394876 15 C s 209 -1.346389 9 C d 2 221 -1.277530 10 C py 34 -1.168633 2 C px Vector 372 Occ=0.000000D+00 E= 4.344022D+00 MO Center= 2.9D-01, -4.8D-01, 5.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 -7.309653 9 C s 327 -7.305465 14 C s 84 7.003491 5 C s 354 6.991399 15 C s 219 3.743851 10 C s 232 3.400289 10 C d -2 12 3.109595 1 C py 86 -3.090822 5 C py 209 2.774965 9 C d 2 340 2.549848 14 C d -2 Vector 373 Occ=0.000000D+00 E= 4.400462D+00 MO Center= -1.6D-01, 2.5D-01, 1.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.805955 10 C s 23 -2.556610 1 C d -2 371 -2.159110 15 C d 2 97 -1.808260 5 C d -2 356 1.773839 15 C py 10 -1.577280 1 C s 194 1.461558 9 C py 85 -1.433977 5 C px 328 -1.438869 14 C px 27 -1.410011 1 C d 2 Vector 374 Occ=0.000000D+00 E= 4.426428D+00 MO Center= 7.3D-01, -1.2D+00, 7.9D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 3.419076 5 C s 354 -3.417075 15 C s 251 -2.438477 11 N px 89 2.105910 5 C px 277 2.112249 12 O s 304 -2.107074 13 O s 11 -2.032563 1 C px 220 -1.888865 10 C px 15 -1.839786 1 C px 224 1.788947 10 C px Vector 375 Occ=0.000000D+00 E= 4.493987D+00 MO Center= -5.6D-01, 9.2D-01, -8.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.921578 1 C s 219 -2.881951 10 C s 85 2.341721 5 C px 12 -2.261474 1 C py 356 -2.000680 15 C py 328 1.837969 14 C px 194 -1.750896 9 C py 169 -1.736332 8 O s 439 -1.740328 18 O s 387 -1.712689 16 N py Vector 376 Occ=0.000000D+00 E= 4.540827D+00 MO Center= 2.9D-01, -4.6D-01, 1.2D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.308428 9 C py 356 -8.933441 15 C py 220 8.629850 10 C px 328 8.178705 14 C px 11 -8.039629 1 C px 85 -7.890806 5 C px 221 5.100992 10 C py 12 -4.736869 1 C py 329 -4.395482 14 C py 86 4.261484 5 C py Vector 377 Occ=0.000000D+00 E= 4.616604D+00 MO Center= 1.8D-01, -3.2D-01, 4.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 -5.599075 14 C s 192 5.563402 9 C s 464 3.537473 20 H s 454 -3.517330 19 H s 209 2.520442 9 C d 2 340 -2.200291 14 C d -2 277 2.019940 12 O s 304 -2.019715 13 O s 251 -1.891963 11 N px 189 1.846191 9 C px Vector 378 Occ=0.000000D+00 E= 4.649436D+00 MO Center= 8.2D-01, -1.4D+00, 1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 6.718830 10 C s 192 -5.413521 9 C s 327 -5.383421 14 C s 84 2.996885 5 C s 354 2.988636 15 C s 246 -2.678529 11 N s 454 2.025825 19 H s 209 -2.007936 9 C d 2 464 1.997648 20 H s 232 -1.683149 10 C d -2 Vector 379 Occ=0.000000D+00 E= 4.673342D+00 MO Center= -1.1D+00, 1.9D+00, 8.3D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.038309 2 C s 354 -4.892100 15 C s 84 -4.850598 5 C s 12 -3.568748 1 C py 327 2.782165 14 C s 192 2.754010 9 C s 11 2.117420 1 C px 355 -1.833913 15 C px 219 -1.650353 10 C s 56 -1.540737 3 H s Vector 380 Occ=0.000000D+00 E= 4.733836D+00 MO Center= -4.6D-01, 7.5D-01, -9.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 4.451891 5 C s 354 -4.445510 15 C s 381 3.208268 16 N s 111 -3.188234 6 N s 11 -1.396169 1 C px 81 1.337042 5 C px 351 1.229544 15 C px 382 1.141353 16 N px 197 0.996082 9 C px 113 0.880819 6 N py Vector 381 Occ=0.000000D+00 E= 4.777284D+00 MO Center= 9.7D-02, -1.3D-01, 2.9D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 5.061934 10 C s 246 -3.157803 11 N s 111 2.578741 6 N s 381 2.529772 16 N s 10 2.499654 1 C s 84 -1.911235 5 C s 354 -1.843510 15 C s 37 -1.727484 2 C s 192 -1.240982 9 C s 327 -1.236647 14 C s Vector 382 Occ=0.000000D+00 E= 4.837232D+00 MO Center= -1.4D-01, 3.1D-01, -6.9D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.068629 1 C s 85 0.939748 5 C px 356 -0.937006 15 C py 381 -0.779779 16 N s 111 -0.773845 6 N s 192 -0.685496 9 C s 327 -0.686508 14 C s 395 0.644713 16 N d -1 390 -0.622912 16 N d -1 219 0.594424 10 C s Vector 383 Occ=0.000000D+00 E= 4.853201D+00 MO Center= 1.2D+00, -2.0D+00, 1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.908146 11 N d 1 262 -0.880864 11 N d 1 11 0.822029 1 C px 356 0.736535 15 C py 86 -0.590953 5 C py 354 0.582987 15 C s 85 0.565584 5 C px 84 -0.553040 5 C s 235 0.547964 10 C d 1 255 -0.527170 11 N d -1 Vector 384 Occ=0.000000D+00 E= 4.868885D+00 MO Center= 7.9D-01, -1.2D+00, 7.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 1.936994 10 C s 192 -1.636330 9 C s 327 -1.460607 14 C s 354 1.434688 15 C s 84 1.298505 5 C s 86 -0.917300 5 C py 193 0.862475 9 C px 12 0.834687 1 C py 329 -0.815513 14 C py 255 -0.771167 11 N d -1 Vector 385 Occ=0.000000D+00 E= 4.869698D+00 MO Center= -2.9D-01, 4.8D-01, -9.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 1.847941 14 C s 192 -1.717117 9 C s 84 -1.649095 5 C s 354 1.556523 15 C s 220 1.529942 10 C px 111 1.209505 6 N s 381 -1.209029 16 N s 328 1.036476 14 C px 11 0.994833 1 C px 194 0.992476 9 C py Vector 386 Occ=0.000000D+00 E= 4.879284D+00 MO Center= -4.9D-02, -4.1D-02, -4.5D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 1.767988 10 C s 327 -1.114584 14 C s 192 -0.996642 9 C s 37 -0.922554 2 C s 12 0.812643 1 C py 86 -0.772030 5 C py 10 0.740062 1 C s 355 0.724610 15 C px 392 0.667305 16 N d 1 193 0.619718 9 C px Vector 387 Occ=0.000000D+00 E= 4.889583D+00 MO Center= -4.9D-01, 9.6D-01, -1.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 356 2.817139 15 C py 194 -2.676908 9 C py 85 2.649966 5 C px 11 2.567479 1 C px 220 -2.417134 10 C px 328 -2.378499 14 C px 12 1.532395 1 C py 221 -1.433627 10 C py 329 1.167627 14 C py 86 -1.108880 5 C py Vector 388 Occ=0.000000D+00 E= 4.899872D+00 MO Center= 4.7D-03, -1.8D-01, 2.3D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.363829 1 C s 219 -2.541769 10 C s 371 1.487969 15 C d 2 464 1.476284 20 H s 333 1.467367 14 C py 454 1.456832 19 H s 209 -1.448756 9 C d 2 197 -1.418229 9 C px 232 -1.383368 10 C d -2 356 -1.356189 15 C py Vector 389 Occ=0.000000D+00 E= 5.007560D+00 MO Center= 7.7D-01, -1.3D+00, 9.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 1.086803 9 C s 327 -1.087197 14 C s 220 -0.866241 10 C px 197 0.845707 9 C px 385 -0.784860 16 N s 115 0.774259 6 N s 272 -0.756511 12 O pz 299 0.759667 13 O pz 333 0.725475 14 C py 142 -0.651279 7 O s Vector 390 Occ=0.000000D+00 E= 5.023675D+00 MO Center= 9.1D-01, -1.5D+00, 1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 2.584510 9 C s 327 -2.540740 14 C s 197 2.073696 9 C px 333 1.799094 14 C py 277 1.317179 12 O s 304 -1.321053 13 O s 142 -1.116900 7 O s 412 1.122324 17 O s 169 1.091386 8 O s 439 -1.078302 18 O s Vector 391 Occ=0.000000D+00 E= 5.025551D+00 MO Center= 1.2D+00, -2.1D+00, 1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 0.968716 13 O pz 272 0.907581 12 O pz 295 -0.782592 13 O pz 253 -0.757884 11 N pz 268 -0.732730 12 O pz 303 -0.714280 13 O pz 276 -0.674189 12 O pz 164 -0.529235 8 O pz 434 -0.504340 18 O pz 327 0.497684 14 C s Vector 392 Occ=0.000000D+00 E= 5.031806D+00 MO Center= 8.5D-01, -1.4D-01, 8.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.052339 10 C pz 164 0.975291 8 O pz 160 -0.794491 8 O pz 192 -0.794217 9 C s 253 -0.774005 11 N pz 434 0.755662 18 O pz 168 -0.697864 8 O pz 199 -0.681499 9 C pz 272 0.622617 12 O pz 430 -0.615927 18 O pz Vector 393 Occ=0.000000D+00 E= 5.032254D+00 MO Center= -4.0D-01, -6.7D-01, 9.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 1.482762 14 C s 192 -1.271195 9 C s 359 -1.178529 15 C px 387 1.148197 16 N py 439 1.141954 18 O s 116 1.099965 6 N px 169 -0.992710 8 O s 434 -0.979150 18 O pz 356 0.955059 15 C py 89 -0.889158 5 C px Vector 394 Occ=0.000000D+00 E= 5.043450D+00 MO Center= -7.2D-01, 1.4D+00, -3.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.036967 1 C px 360 -1.717341 15 C py 387 1.715095 16 N py 333 1.633573 14 C py 197 1.343752 9 C px 89 -1.322997 5 C px 117 -1.314179 6 N py 142 1.312276 7 O s 116 1.303344 6 N px 90 1.253739 5 C py Vector 395 Occ=0.000000D+00 E= 5.051050D+00 MO Center= -1.1D+00, 1.6D+00, -4.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 90 2.119385 5 C py 219 2.096240 10 C s 192 -1.859947 9 C s 327 -1.843272 14 C s 359 -1.829990 15 C px 412 1.818438 17 O s 387 -1.806526 16 N py 142 1.723372 7 O s 225 1.663575 10 C py 198 -1.654530 9 C py Vector 396 Occ=0.000000D+00 E= 5.084481D+00 MO Center= -2.5D-01, 4.6D-01, -8.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 439 2.454603 18 O s 169 2.410304 8 O s 387 1.859675 16 N py 116 -1.731149 6 N px 412 -1.633713 17 O s 142 -1.584194 7 O s 10 1.490603 1 C s 246 1.442635 11 N s 219 -1.280423 10 C s 84 -1.130317 5 C s Vector 397 Occ=0.000000D+00 E= 5.086505D+00 MO Center= -5.7D-01, 8.3D-01, -6.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.566392 1 C px 356 2.277209 15 C py 354 2.153162 15 C s 85 2.120361 5 C px 84 -2.067091 5 C s 328 -1.571584 14 C px 194 -1.544177 9 C py 12 1.529788 1 C py 220 -1.477418 10 C px 7 1.210919 1 C px Vector 398 Occ=0.000000D+00 E= 5.105817D+00 MO Center= 5.1D-01, -8.5D-01, 8.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 3.975352 5 C s 354 3.962136 15 C s 10 -2.863269 1 C s 12 2.055645 1 C py 246 1.900697 11 N s 327 -1.835649 14 C s 192 -1.808960 9 C s 221 1.708324 10 C py 252 1.317917 11 N py 11 -1.225448 1 C px Vector 399 Occ=0.000000D+00 E= 5.112216D+00 MO Center= -6.0D-01, 8.9D-01, -7.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 -3.148672 11 N px 304 -2.987902 13 O s 277 2.950937 12 O s 412 -2.882832 17 O s 142 2.865991 7 O s 332 -2.470643 14 C px 387 2.426581 16 N py 198 -2.384848 9 C py 117 -2.299692 6 N py 252 -1.883844 11 N py Vector 400 Occ=0.000000D+00 E= 5.116941D+00 MO Center= 5.7D-01, -9.7D-01, 5.9D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -3.273798 12 O s 304 3.262878 13 O s 251 3.190162 11 N px 252 1.888658 11 N py 332 1.635257 14 C px 198 1.621292 9 C py 224 -1.399632 10 C px 11 -1.247111 1 C px 385 1.225536 16 N s 115 -1.203348 6 N s Vector 401 Occ=0.000000D+00 E= 5.124315D+00 MO Center= 1.4D-01, -6.5D-02, -8.8D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 2.446209 9 C s 327 2.362235 14 C s 219 -2.254583 10 C s 142 -1.888196 7 O s 250 1.790831 11 N s 412 -1.654804 17 O s 117 1.521314 6 N py 221 -1.153836 10 C py 386 -1.050665 16 N px 37 0.987700 2 C s Vector 402 Occ=0.000000D+00 E= 5.143726D+00 MO Center= 2.7D-01, -6.7D-01, 7.8D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 3.381485 5 C s 250 3.327000 11 N s 354 3.246999 15 C s 219 3.224361 10 C s 192 -2.896517 9 C s 327 -2.899321 14 C s 10 -2.328940 1 C s 12 2.103711 1 C py 355 1.943947 15 C px 439 1.869760 18 O s Vector 403 Occ=0.000000D+00 E= 5.148759D+00 MO Center= 7.2D-02, 1.9D-01, 3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -4.217855 8 O s 439 4.033925 18 O s 116 3.975775 6 N px 387 3.918725 16 N py 251 -3.537554 11 N px 277 3.291910 12 O s 304 -3.175695 13 O s 15 2.704963 1 C px 198 -2.494835 9 C py 142 2.465500 7 O s Vector 404 Occ=0.000000D+00 E= 5.156335D+00 MO Center= 1.9D-01, -4.2D-01, -3.8D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 3.591805 10 C s 327 -3.094315 14 C s 192 -3.074218 9 C s 354 2.595898 15 C s 84 2.502120 5 C s 385 2.373498 16 N s 115 2.300756 6 N s 221 1.638966 10 C py 193 1.394562 9 C px 142 -1.372855 7 O s Vector 405 Occ=0.000000D+00 E= 5.197299D+00 MO Center= -9.8D-01, 1.6D+00, -5.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 356 2.439670 15 C py 11 2.299101 1 C px 85 2.138315 5 C px 194 -1.729649 9 C py 412 1.667754 17 O s 142 -1.656244 7 O s 115 1.488665 6 N s 385 -1.462398 16 N s 328 -1.438117 14 C px 12 1.406580 1 C py Vector 406 Occ=0.000000D+00 E= 5.222094D+00 MO Center= -4.6D-01, 8.4D-01, 6.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 2.783133 10 C s 35 2.438342 2 C py 8 2.309809 1 C py 23 -1.915505 1 C d -2 84 1.818791 5 C s 354 1.806320 15 C s 142 1.569988 7 O s 56 -1.557952 3 H s 66 -1.533347 4 H s 352 1.515305 15 C py Vector 407 Occ=0.000000D+00 E= 5.274184D+00 MO Center= -1.6D-01, 2.7D-01, 2.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 2.607033 9 C py 352 -2.432079 15 C py 216 2.382549 10 C px 324 2.332378 14 C px 27 -2.261151 1 C d 2 81 -1.967610 5 C px 367 -1.789369 15 C d -2 194 1.752183 9 C py 205 -1.708415 9 C d -2 344 1.599638 14 C d 2 Vector 408 Occ=0.000000D+00 E= 5.451121D+00 MO Center= -4.7D-01, 6.0D-01, -1.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 -2.037160 15 C d -2 101 1.861436 5 C d 2 385 1.752803 16 N s 356 -1.739350 15 C py 327 -1.705150 14 C s 115 -1.652256 6 N s 128 1.585568 6 N d 2 11 -1.568102 1 C px 192 1.565582 9 C s 27 -1.528940 1 C d 2 Vector 409 Occ=0.000000D+00 E= 5.457941D+00 MO Center= 7.5D-02, -5.2D-02, -6.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.207862 1 C s 192 2.166802 9 C s 327 2.075440 14 C s 355 -1.797658 15 C px 221 -1.642857 10 C py 354 -1.638815 15 C s 84 -1.618845 5 C s 382 -1.567972 16 N px 12 -1.545084 1 C py 250 -1.531947 11 N s Vector 410 Occ=0.000000D+00 E= 5.522176D+00 MO Center= -1.7D-01, 1.9D-01, -5.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 385 -2.520933 16 N s 115 2.465701 6 N s 355 -2.340895 15 C px 359 -1.970285 15 C px 382 -1.968934 16 N px 86 -1.827068 5 C py 113 -1.494340 6 N py 90 -1.475877 5 C py 124 1.474473 6 N d -2 85 -1.464268 5 C px Vector 411 Occ=0.000000D+00 E= 5.539579D+00 MO Center= 8.6D-01, -1.3D+00, 8.1D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 2.985803 10 C py 250 2.752637 11 N s 10 2.413748 1 C s 248 2.332516 11 N py 327 -2.317452 14 C s 192 -2.234140 9 C s 225 2.166257 10 C py 220 -1.784594 10 C px 259 -1.721809 11 N d -2 115 -1.635283 6 N s Vector 412 Occ=0.000000D+00 E= 5.550127D+00 MO Center= -5.5D-01, 9.5D-01, -1.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.273024 1 C py 101 2.014329 5 C d 2 367 2.018236 15 C d -2 37 -1.921858 2 C s 394 1.897775 16 N d -2 128 1.760090 6 N d 2 10 -1.659439 1 C s 11 -1.360883 1 C px 142 -1.158729 7 O s 412 -1.138034 17 O s Vector 413 Occ=0.000000D+00 E= 5.620726D+00 MO Center= 8.3D-01, -1.4D+00, 1.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 236 2.666511 10 C d 2 277 2.423159 12 O s 304 -2.417076 13 O s 263 2.191665 11 N d 2 101 1.691941 5 C d 2 251 -1.649074 11 N px 11 -1.526627 1 C px 232 -1.461175 10 C d -2 189 -1.232715 9 C px 367 -1.237798 15 C d -2 Vector 414 Occ=0.000000D+00 E= 5.979598D+00 MO Center= -2.6D-01, 2.1D-01, -8.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 385 1.799576 16 N s 115 1.694130 6 N s 381 -1.684521 16 N s 371 -1.599606 15 C d 2 97 -1.567532 5 C d -2 111 -1.566758 6 N s 23 -1.470840 1 C d -2 250 1.410064 11 N s 464 -1.360010 20 H s 209 1.343525 9 C d 2 Vector 415 Occ=0.000000D+00 E= 6.000596D+00 MO Center= -5.4D-01, 1.1D+00, -1.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 -2.673704 6 N s 381 2.613996 16 N s 84 2.508724 5 C s 354 -2.450829 15 C s 115 2.324018 6 N s 385 -2.262471 16 N s 11 -1.871944 1 C px 138 1.662445 7 O s 408 -1.606877 17 O s 192 1.583536 9 C s Vector 416 Occ=0.000000D+00 E= 6.054005D+00 MO Center= 1.2D+00, -1.9D+00, 1.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.010779 10 C s 246 -3.044918 11 N s 250 2.324640 11 N s 273 2.162171 12 O s 300 2.160308 13 O s 194 1.933045 9 C py 232 1.823552 10 C d -2 111 1.789135 6 N s 328 -1.739357 14 C px 381 1.743550 16 N s Vector 417 Occ=0.000000D+00 E= 6.309468D+00 MO Center= -1.9D-01, -1.3D+00, 2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 273 2.255298 12 O s 300 -2.219632 13 O s 277 -2.178345 12 O s 304 2.150062 13 O s 251 2.135616 11 N px 387 -2.139592 16 N py 412 2.039773 17 O s 408 -1.981054 17 O s 435 1.899865 18 O s 356 -1.866630 15 C py Vector 418 Occ=0.000000D+00 E= 6.310515D+00 MO Center= -1.1D-02, 1.4D+00, -2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 138 2.404094 7 O s 327 2.355169 14 C s 165 -2.336322 8 O s 142 -2.113287 7 O s 192 1.952119 9 C s 169 1.853809 8 O s 408 1.838785 17 O s 435 -1.793741 18 O s 219 -1.621634 10 C s 116 -1.547722 6 N px Vector 419 Occ=0.000000D+00 E= 6.319552D+00 MO Center= 5.5D-01, -7.3D-01, 9.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 3.518527 9 C s 327 -3.396494 14 C s 220 -2.254886 10 C px 273 -2.212447 12 O s 300 2.207470 13 O s 277 1.770188 12 O s 304 -1.765409 13 O s 138 1.692137 7 O s 247 1.611553 11 N px 408 -1.587978 17 O s Vector 420 Occ=0.000000D+00 E= 6.734707D+00 MO Center= 1.8D+00, -3.0D+00, 2.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 0.779597 12 O d -1 311 -0.753216 13 O d 1 287 -0.376160 12 O d -1 316 0.356761 13 O d 1 309 -0.251482 13 O d -1 220 0.208453 10 C px 284 -0.141422 12 O d 1 327 0.140990 14 C s 192 -0.137308 9 C s 194 0.136769 9 C py Vector 421 Occ=0.000000D+00 E= 6.752673D+00 MO Center= 1.7D+00, -2.7D+00, 2.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 0.741758 12 O d -1 311 0.573110 13 O d 1 309 0.493954 13 O d -1 287 -0.378504 12 O d -1 91 -0.335092 5 C pz 361 -0.335011 15 C pz 17 0.323664 1 C pz 316 -0.303128 13 O d 1 174 -0.244785 8 O d -1 314 -0.232852 13 O d -1 Vector 422 Occ=0.000000D+00 E= 6.753645D+00 MO Center= 1.5D+00, 1.5D+00, 4.0D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 174 0.917651 8 O d -1 115 0.863290 6 N s 84 -0.600951 5 C s 85 -0.592606 5 C px 179 -0.462353 8 O d -1 385 -0.461466 16 N s 446 -0.403483 18 O d 1 194 0.374290 9 C py 220 0.370858 10 C px 111 0.351373 6 N s Vector 423 Occ=0.000000D+00 E= 6.754173D+00 MO Center= -2.0D+00, -8.4D-01, 7.7D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 385 -0.822123 16 N s 446 -0.814048 18 O d 1 354 0.757990 15 C s 192 -0.629852 9 C s 327 -0.534016 14 C s 84 0.468312 5 C s 356 -0.448942 15 C py 451 0.411950 18 O d 1 444 -0.407539 18 O d -1 174 -0.401515 8 O d -1 Vector 424 Occ=0.000000D+00 E= 6.795468D+00 MO Center= -8.7D-01, 1.9D+00, -4.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 1.015074 5 C py 11 -0.831564 1 C px 356 -0.817727 15 C py 112 0.777814 6 N px 115 -0.738165 6 N s 383 0.708620 16 N py 385 0.689298 16 N s 355 0.638603 15 C px 149 -0.585496 7 O d 1 12 -0.495132 1 C py Vector 425 Occ=0.000000D+00 E= 6.807300D+00 MO Center= -1.2D+00, 1.5D+00, -3.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.193897 1 C s 37 -1.088523 2 C s 356 -1.062686 15 C py 383 0.827543 16 N py 86 -0.816717 5 C py 385 0.799449 16 N s 327 -0.751217 14 C s 112 -0.747380 6 N px 115 0.735760 6 N s 192 -0.730061 9 C s Vector 426 Occ=0.000000D+00 E= 6.832096D+00 MO Center= 1.6D+00, -2.7D+00, 2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 1.964213 9 C s 327 1.966514 14 C s 219 -1.312741 10 C s 84 -1.287241 5 C s 354 -1.281465 15 C s 250 1.173754 11 N s 86 1.011855 5 C py 355 -0.770279 15 C px 356 0.709122 15 C py 329 0.672052 14 C py Vector 427 Occ=0.000000D+00 E= 6.854536D+00 MO Center= -1.2D+00, -8.4D-02, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.891139 10 C px 327 0.807464 14 C s 194 0.800064 9 C py 328 0.740727 14 C px 385 0.666753 16 N s 408 0.667278 17 O s 445 0.660838 18 O d 0 115 -0.557024 6 N s 355 0.469286 15 C px 383 -0.471437 16 N py Vector 428 Occ=0.000000D+00 E= 6.857361D+00 MO Center= 6.2D-01, 1.1D+00, -5.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 1.367148 9 C s 327 1.199740 14 C s 219 -1.143271 10 C s 221 -0.950916 10 C py 198 -0.772888 9 C py 138 0.739664 7 O s 85 -0.729955 5 C px 37 -0.709265 2 C s 113 -0.686451 6 N py 175 0.671446 8 O d 0 Vector 429 Occ=0.000000D+00 E= 6.865599D+00 MO Center= 6.3D-01, -1.1D+00, -1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 2.177319 9 C s 327 -2.135556 14 C s 247 1.254635 11 N px 273 -1.140367 12 O s 300 1.139365 13 O s 356 -1.129029 15 C py 220 -0.932040 10 C px 86 0.880403 5 C py 354 0.865304 15 C s 84 -0.858465 5 C s Vector 430 Occ=0.000000D+00 E= 6.889323D+00 MO Center= -8.9D-01, -3.8D-01, -9.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 3.796761 14 C s 192 -3.252969 9 C s 220 2.241712 10 C px 356 1.449235 15 C py 86 -1.215917 5 C py 247 -1.203209 11 N px 221 1.167321 10 C py 383 -0.985395 16 N py 273 0.978809 12 O s 300 -0.976716 13 O s Vector 431 Occ=0.000000D+00 E= 6.892406D+00 MO Center= 4.0D-02, 1.9D+00, -3.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.548216 1 C s 192 -2.092565 9 C s 85 1.386900 5 C px 356 -1.027701 15 C py 142 1.006482 7 O s 165 0.945673 8 O s 219 0.861666 10 C s 138 -0.841178 7 O s 169 -0.845154 8 O s 221 0.839780 10 C py Vector 432 Occ=0.000000D+00 E= 6.927383D+00 MO Center= 1.7D+00, -2.9D+00, 2.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 0.789488 12 O d 1 309 -0.755782 13 O d -1 289 -0.557313 12 O d 1 314 0.529800 13 O d -1 262 -0.381195 11 N d 1 192 -0.310042 9 C s 327 0.298556 14 C s 220 0.278667 10 C px 311 0.260605 13 O d 1 260 0.224842 11 N d -1 Vector 433 Occ=0.000000D+00 E= 6.937106D+00 MO Center= 1.3D+00, 2.5D+00, -3.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 147 0.770497 7 O d -1 84 0.669667 5 C s 176 0.605176 8 O d 1 152 -0.553548 7 O d -1 194 -0.482990 9 C py 181 -0.447007 8 O d 1 220 -0.447773 10 C px 192 0.387853 9 C s 142 0.378593 7 O s 111 -0.375605 6 N s Vector 434 Occ=0.000000D+00 E= 6.937512D+00 MO Center= -2.9D+00, 1.8D-01, -2.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 419 0.669170 17 O d 1 354 0.665768 15 C s 424 -0.468665 17 O d 1 219 -0.464291 10 C s 412 0.463418 17 O s 444 0.464527 18 O d -1 371 -0.433562 15 C d 2 417 0.425327 17 O d -1 381 -0.392820 16 N s 446 -0.377350 18 O d 1 Vector 435 Occ=0.000000D+00 E= 6.965889D+00 MO Center= 1.7D+00, -2.9D+00, 2.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 0.788639 12 O d 1 309 0.607942 13 O d -1 289 -0.535077 12 O d 1 249 0.525756 11 N pz 311 -0.527747 13 O d 1 314 -0.411918 13 O d -1 10 -0.378195 1 C s 316 0.358902 13 O d 1 226 0.305353 10 C pz 276 -0.287433 12 O pz Vector 436 Occ=0.000000D+00 E= 6.979748D+00 MO Center= 4.5D-01, 1.6D+00, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 2.453939 9 C s 356 -1.928601 15 C py 85 -1.893627 5 C px 327 -1.813687 14 C s 11 -1.620106 1 C px 86 1.486196 5 C py 194 1.096652 9 C py 12 -0.903569 1 C py 329 -0.711966 14 C py 328 0.689953 14 C px Vector 437 Occ=0.000000D+00 E= 6.980584D+00 MO Center= -1.6D+00, 3.7D-01, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 2.104658 14 C s 356 1.622128 15 C py 10 -1.483246 1 C s 192 1.207102 9 C s 219 -0.836482 10 C s 354 -0.736977 15 C s 329 0.732267 14 C py 85 -0.607822 5 C px 412 -0.597803 17 O s 444 -0.577106 18 O d -1 Vector 438 Occ=0.000000D+00 E= 7.052656D+00 MO Center= 1.6D+00, -2.8D+00, 2.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 356 1.061445 15 C py 247 0.982258 11 N px 220 -0.952153 10 C px 194 -0.931632 9 C py 11 0.868239 1 C px 85 0.788784 5 C px 281 -0.780022 12 O d -2 86 -0.776094 5 C py 329 0.694398 14 C py 328 -0.680495 14 C px Vector 439 Occ=0.000000D+00 E= 7.059532D+00 MO Center= -1.1D+00, 1.0D+00, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 0.789406 16 N py 112 -0.652989 6 N px 420 0.590331 17 O d 2 12 0.558276 1 C py 10 -0.498103 1 C s 173 -0.485562 8 O d -2 439 0.486146 18 O s 447 -0.448910 18 O d 2 169 0.423362 8 O s 425 -0.423807 17 O d 2 Vector 440 Occ=0.000000D+00 E= 7.063343D+00 MO Center= -2.3D-01, 1.3D+00, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 0.728755 6 N px 383 0.728238 16 N py 85 -0.635703 5 C px 356 -0.595765 15 C py 173 0.555390 8 O d -2 420 0.498467 17 O d 2 328 0.442459 14 C px 146 -0.434711 7 O d -2 113 -0.431449 6 N py 169 -0.430752 8 O s Vector 441 Occ=0.000000D+00 E= 7.161663D+00 MO Center= -2.0D-02, -1.0D-01, -7.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 1.611236 10 C s 382 -1.333312 16 N px 113 1.064381 6 N py 248 -1.037789 11 N py 246 -0.998447 11 N s 355 -0.969691 15 C px 381 -0.943344 16 N s 385 -0.926681 16 N s 111 -0.904416 6 N s 115 -0.888000 6 N s Vector 442 Occ=0.000000D+00 E= 7.182683D+00 MO Center= -6.4D-01, 1.0D+00, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 354 -2.920968 15 C s 84 2.892940 5 C s 385 1.902368 16 N s 115 -1.878321 6 N s 382 1.713062 16 N px 355 1.510927 15 C px 86 1.500189 5 C py 381 1.397087 16 N s 111 -1.381768 6 N s 113 1.383215 6 N py Vector 443 Occ=0.000000D+00 E= 7.195405D+00 MO Center= 1.1D+00, -1.7D+00, 1.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 3.146030 10 C s 250 -2.328065 11 N s 248 -1.911894 11 N py 221 -1.660700 10 C py 246 -1.511535 11 N s 84 -1.363797 5 C s 85 -1.292718 5 C px 354 -1.222313 15 C s 115 1.191677 6 N s 247 1.129368 11 N px Vector 444 Occ=0.000000D+00 E= 7.269990D+00 MO Center= -3.1D+00, -4.1D-01, -1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 381 5.313288 16 N s 408 -1.994337 17 O s 435 -1.889203 18 O s 412 -1.494354 17 O s 84 1.329985 5 C s 328 -1.326620 14 C px 437 -1.319779 18 O py 332 -1.256071 14 C px 410 1.254964 17 O py 359 1.109764 15 C px Vector 445 Occ=0.000000D+00 E= 7.270800D+00 MO Center= 1.8D+00, 2.5D+00, -2.5D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 111 5.318602 6 N s 138 -2.000714 7 O s 165 -1.868444 8 O s 142 -1.519425 7 O s 354 1.408845 15 C s 166 1.333118 8 O px 140 1.246945 7 O py 194 1.224200 9 C py 246 1.077135 11 N s 115 1.059441 6 N s Vector 446 Occ=0.000000D+00 E= 7.286188D+00 MO Center= -1.9D-01, -1.2D-01, -3.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 439 -3.284119 18 O s 169 3.087345 8 O s 356 3.057811 15 C py 412 2.894618 17 O s 387 -2.800987 16 N py 142 -2.762927 7 O s 304 2.565977 13 O s 85 2.459727 5 C px 277 -2.427188 12 O s 116 -2.261638 6 N px Vector 447 Occ=0.000000D+00 E= 7.287250D+00 MO Center= 1.6D+00, -2.6D+00, 2.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 6.108467 11 N s 219 -2.578043 10 C s 84 2.063736 5 C s 250 2.046953 11 N s 354 2.005975 15 C s 273 -1.982587 12 O s 225 1.946097 10 C py 300 -1.893516 13 O s 194 -1.692370 9 C py 90 1.664840 5 C py Vector 448 Occ=0.000000D+00 E= 7.300004D+00 MO Center= -6.4D-01, 1.3D+00, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -3.284019 8 O s 142 3.199547 7 O s 439 -3.112491 18 O s 412 3.044775 17 O s 387 -2.750315 16 N py 383 -2.532019 16 N py 116 2.400593 6 N px 10 -2.282788 1 C s 327 2.204586 14 C s 356 2.158993 15 C py Vector 449 Occ=0.000000D+00 E= 7.321194D+00 MO Center= 1.3D+00, -2.0D+00, 1.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -4.487736 12 O s 304 4.490865 13 O s 192 4.152685 9 C s 327 -4.060379 14 C s 251 3.745342 11 N px 220 -3.647637 10 C px 247 3.583091 11 N px 273 -2.223546 12 O s 300 2.223491 13 O s 252 2.212422 11 N py Vector 450 Occ=0.000000D+00 E= 2.370566D+01 MO Center= 9.7D-02, -1.6D-01, 4.6D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.153504 2 C s 76 -1.039757 5 C s 346 -1.041650 15 C s 75 0.952328 5 C s 345 0.954060 15 C s 184 -0.943292 9 C s 319 -0.943311 14 C s 211 -0.887306 10 C s 183 0.864803 9 C s 318 0.864820 14 C s Vector 451 Occ=0.000000D+00 E= 2.396714D+01 MO Center= -2.9D-01, 5.0D-01, 5.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.928930 1 C s 2 1.640193 1 C s 1 -1.488299 1 C s 211 1.119710 10 C s 210 -1.016068 10 C s 85 0.927908 5 C px 6 -0.861506 1 C s 12 -0.843130 1 C py 356 -0.784938 15 C py 76 -0.651828 5 C s Vector 452 Occ=0.000000D+00 E= 2.407151D+01 MO Center= -2.3D-02, 4.6D-02, 1.8D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.263360 5 C s 346 -1.260931 15 C s 75 -1.141324 5 C s 345 1.139128 15 C s 184 -0.979721 9 C s 319 0.975335 14 C s 84 0.968111 5 C s 354 -0.963439 15 C s 192 -0.943094 9 C s 327 0.935216 14 C s Vector 453 Occ=0.000000D+00 E= 2.410720D+01 MO Center= -9.7D-02, 1.6D-01, 8.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.056902 9 C s 319 -1.059843 14 C s 29 1.041513 2 C s 37 -0.986771 2 C s 183 0.955085 9 C s 318 0.957744 14 C s 28 -0.943122 2 C s 211 0.885757 10 C s 210 -0.800067 10 C s 2 -0.679272 1 C s Vector 454 Occ=0.000000D+00 E= 2.413327D+01 MO Center= -5.7D-01, 9.7D-01, 1.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.725716 2 C s 28 -1.559156 2 C s 10 1.542475 1 C s 211 -1.346868 10 C s 210 1.213148 10 C s 33 -0.895843 2 C s 37 -0.810656 2 C s 215 0.796807 10 C s 371 -0.748022 15 C d 2 209 0.695340 9 C d 2 Vector 455 Occ=0.000000D+00 E= 2.420257D+01 MO Center= 1.5D-01, -2.5D-01, 4.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.271770 9 C s 319 -1.271698 14 C s 183 -1.142494 9 C s 318 1.142429 14 C s 76 0.991500 5 C s 220 -0.993155 10 C px 346 -0.987463 15 C s 75 -0.889137 5 C s 345 0.885508 15 C s 188 -0.845932 9 C s Vector 456 Occ=0.000000D+00 E= 2.433109D+01 MO Center= -3.5D-01, 6.0D-01, 5.2D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.267529 1 C s 1 -1.134077 1 C s 84 0.970584 5 C s 354 0.968531 15 C s 76 0.868373 5 C s 346 0.871641 15 C s 29 -0.846752 2 C s 75 -0.775874 5 C s 345 -0.778792 15 C s 28 0.759779 2 C s Vector 457 Occ=0.000000D+00 E= 3.557114D+01 MO Center= -6.1D-01, 9.6D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 373 1.640561 16 N s 103 -1.617251 6 N s 372 -1.532027 16 N s 102 1.510269 6 N s 355 0.849760 15 C px 327 -0.799578 14 C s 192 0.790290 9 C s 86 0.754543 5 C py 385 0.706300 16 N s 115 -0.699394 6 N s Vector 458 Occ=0.000000D+00 E= 3.559327D+01 MO Center= 1.0D-01, -1.2D-01, -3.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -1.355103 6 N s 373 -1.334829 16 N s 238 1.302567 11 N s 102 1.264625 6 N s 372 1.245696 16 N s 237 -1.215701 11 N s 219 -1.195382 10 C s 12 -0.999174 1 C py 10 0.880577 1 C s 355 -0.876978 15 C px Vector 459 Occ=0.000000D+00 E= 3.560312D+01 MO Center= 8.4D-01, -1.4D+00, 9.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -1.902636 11 N s 237 1.775228 11 N s 192 1.236772 9 C s 327 1.230988 14 C s 250 -0.957738 11 N s 103 -0.927183 6 N s 373 -0.915539 16 N s 102 0.865028 6 N s 372 0.854159 16 N s 221 -0.843872 10 C py Vector 460 Occ=0.000000D+00 E= 4.994361D+01 MO Center= -2.9D-01, 2.1D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 385 1.117565 16 N s 400 1.083876 17 O s 115 1.044829 6 N s 427 1.048398 18 O s 399 -1.038213 17 O s 130 1.026320 7 O s 426 -1.004358 18 O s 129 -0.983089 7 O s 157 0.985460 8 O s 156 -0.944071 8 O s Vector 461 Occ=0.000000D+00 E= 4.995190D+01 MO Center= -5.5D-01, 1.1D+00, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 1.451663 6 N s 385 -1.410693 16 N s 157 1.235621 8 O s 427 -1.194678 18 O s 156 -1.183486 8 O s 130 1.144196 7 O s 426 1.144262 18 O s 400 -1.102275 17 O s 129 -1.095784 7 O s 399 1.055629 17 O s Vector 462 Occ=0.000000D+00 E= 4.996481D+01 MO Center= 1.2D+00, -2.0D+00, 1.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 1.807184 11 N s 265 1.461154 12 O s 292 1.464114 13 O s 264 -1.399098 12 O s 291 -1.401934 13 O s 115 -0.798292 6 N s 385 -0.767675 16 N s 277 -0.740986 12 O s 304 -0.742990 13 O s 225 0.701266 10 C py Vector 463 Occ=0.000000D+00 E= 5.005954D+01 MO Center= -3.2D+00, -5.4D-01, -1.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 427 1.656148 18 O s 400 -1.598175 17 O s 426 -1.582204 18 O s 399 1.526627 17 O s 412 0.878227 17 O s 387 -0.844122 16 N py 439 -0.804332 18 O s 383 0.672749 16 N py 435 0.661857 18 O s 408 -0.623962 17 O s Vector 464 Occ=0.000000D+00 E= 5.006062D+01 MO Center= 2.0D+00, 2.4D+00, -2.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 1.646534 8 O s 130 -1.590779 7 O s 156 -1.572990 8 O s 129 1.519534 7 O s 142 0.885153 7 O s 169 -0.805062 8 O s 116 0.709256 6 N px 165 0.663365 8 O s 138 -0.624919 7 O s 112 -0.577262 6 N px Vector 465 Occ=0.000000D+00 E= 5.007406D+01 MO Center= 1.6D+00, -2.6D+00, 1.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 265 -1.584234 12 O s 292 1.586909 13 O s 264 1.513018 12 O s 291 -1.515575 13 O s 220 -0.903773 10 C px 247 0.754394 11 N px 277 0.740559 12 O s 304 -0.741952 13 O s 273 -0.711587 12 O s 300 0.712472 13 O s center of mass -------------- x = 0.01635586 y = -0.02775941 z = -0.00463093 moments of inertia (a.u.) ------------------ 3330.315849694417 -18.968292780685 -89.828047956999 -18.968292780685 3360.568816374877 249.402678021988 -89.828047956999 249.402678021988 6606.092289894217 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -58.000000 -58.000000 115.000000 1 1 0 0 -0.280236 -0.140118 -0.140118 -0.000000 1 0 1 0 0.474759 0.237380 0.237380 -0.000000 1 0 0 1 0.202487 0.101243 0.101243 -0.000000 2 2 0 0 -105.724882 -895.466394 -895.466394 1685.207906 2 1 1 0 -1.736096 -0.018902 -0.018902 -1.698292 2 1 0 1 -2.057682 -22.807963 -22.807963 43.558243 2 0 2 0 -103.617202 -893.023834 -893.023834 1682.430466 2 0 1 1 4.648290 63.813505 63.813505 -122.978720 2 0 0 2 -68.214003 -44.800964 -44.800964 21.387926 Task times cpu: 411.3s wall: 421.2s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-164932.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 58 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345898 28.345898 28.345898 max element 0.179293456939603 Task times cpu: 0.5s wall: 0.8s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-164932.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 59 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345898 28.345898 28.345898 max element 0.247643950943278 Task times cpu: 0.5s wall: 0.8s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 24 53 current total bytes 0 0 maximum total bytes 164776 52185912 maximum total K-bytes 165 52186 maximum total M-bytes 1 53 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, 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, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, 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. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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: 412.4s wall: 425.4s # MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME