argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS scratch_dir /home/bylaska/Projects/Work/RUNARROWS ######################### START NWCHEM INPUT DECK - NWJOB 114389 ######################## # # NWChemJobId: 5fe0c316f70b0128e933c4b2 # # NWChem Input Generation (tnt_submit5) - The current time is Mon Dec 21 07:45:20 2020 # - adding tag homolumoresubmitjob:58113:homolumoresubmitjob osmiles:[O]N1OCC2=C1[C@](C)(O)C(=C[C]2N(=O)=O)N(=O)=O:osmiles to input deck. # # - pubchem_synonyms = [''] # # - queue_number = 114389 # - mformula = C8H7N3O7 # - name = /srv/arrows/Projects/Work/homolumo-58113.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = [O]N1OCC2=C1[C@](C)(O)C(=C[C]2N(=O)=O)N(=O)=O # - csmiles = [O]N1OCC2=C1[C@](C)(O)C(=C[C]2N(=O)=O)N(=O)=O # - InChI = InChI=1S/C8H7N3O7/c1-8(12)6(10(15)16)2-5(9(13)14)4-3-18-11(17)7(4)8/h2,12H,3H2,1H3/t8-/m1/s1 # - InChIKey = YMSQJRIUGVJQCN-MRVPVSSYSA-N # - pubchem_cid = 0 # - pubchem_smiles = # - pubchem_iupac = # - pubchem_synonym0 = # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = cb # - solvation_type = COSMO # - charge = 0 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # H # # # / # / # / # H # O # # # H | # | # __\ __ | # O \ | \_ | # \\ \_ | # \\ \__________ H O. # \\ / # | | | | / # | | \\ / # | | \\ | / # \| / | # \ / | # N __ # _ __ __/ \__ N # __/ _ \_ _/ \_ ___ # __/ \_ __/ \__ ___/ # O \_/ \__/ # | | \_ # | | | | \ # | | | | \ # | | | | O # | | | | # | | | | # | | | | / # __ ___ / # _/ \__ __/ \___ / # _/ \_ _/ \___ / # __/ \__ __/ \_/ # H \_./ /_ # | | \ # | / \_ # | | \ # | | \ H # | # | # H # # N # _ _ # ___/ _ _ \___ # ___/ \___ # O O # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C8H7N3O7 charge=0 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:58113:homolumoresubmitjob osmiles:[O]N1OCC2=C1[C@](C)(O)C(=C[C]2N(=O)=O)N(=O)=O:osmiles echo start dft-b3lyp-114389 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz O -2.604843 -2.583185 -0.868302 N -1.422948 -2.580123 -0.543530 O -0.721972 -3.593017 -0.430668 C -0.790913 -1.315381 -0.281274 C -1.561534 -0.111432 -0.321385 C -0.998509 1.092384 -0.109285 C 0.494288 1.355021 0.127399 C 1.144618 -0.008345 0.240642 C 0.536855 -1.250914 0.038568 C 1.569837 -2.305208 0.247222 H 1.334008 -2.961863 1.083490 H 1.749889 -2.910879 -0.639201 N 2.442984 -0.187041 0.529553 O 2.773379 -1.571644 0.559339 O 3.335659 0.586496 0.747239 C 1.119389 2.145187 -1.040338 O 0.721982 1.994756 1.377283 N -1.886620 2.249601 -0.086988 O -1.391216 3.333412 0.249729 O -3.062618 2.106629 -0.386077 H -2.622640 -0.182280 -0.502765 H 0.982803 1.613434 -1.982035 H 2.182040 2.282799 -0.856131 H 0.650501 3.121900 -1.121709 H 0.261018 2.844141 1.340342 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) H library 6-311++G(2d,2p) N library 6-311++G(2d,2p) O library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 1 xc b3lyp iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 1.576000 2.126000 1.576000 1.635000 1.635000 1.635000 2.096000 1.635000 1.635000 2.096000 1.172000 1.172000 2.126000 1.576000 1.576000 2.096000 1.576000 2.126000 1.576000 1.576000 1.172000 1.172000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-b3lyp-114389.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 66 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-114389.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 67 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 114389 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = arrow2 program = /home/bylaska/bin/nwchem date = Sun Jan 10 22:38:04 2021 compiled = Thu_Oct_18_13:29:21_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = N/A ga revision = 5.6.5 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw prefix = dft-b3lyp-114389. data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-114389.db status = startup nproc = 32 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS 0 scratch = /home/bylaska/Projects/Work/RUNARROWS NWChem Input Module ------------------- swnc: cb theory=dft xc=b3lyp formula=C8H7N3O7 charge=0 mult=1 ------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -2.60453001 -2.58303166 -0.86839953 2 N 7.0000 -1.42263501 -2.57996966 -0.54362753 3 O 8.0000 -0.72165901 -3.59286366 -0.43076553 4 C 6.0000 -0.79060001 -1.31522766 -0.28137153 5 C 6.0000 -1.56122101 -0.11127866 -0.32148253 6 C 6.0000 -0.99819601 1.09253734 -0.10938253 7 C 6.0000 0.49460099 1.35517434 0.12730147 8 C 6.0000 1.14493099 -0.00819166 0.24054447 9 C 6.0000 0.53716799 -1.25076066 0.03847047 10 C 6.0000 1.57014999 -2.30505466 0.24712447 11 H 1.0000 1.33432099 -2.96170966 1.08339247 12 H 1.0000 1.75020199 -2.91072566 -0.63929853 13 N 7.0000 2.44329699 -0.18688766 0.52945547 14 O 8.0000 2.77369199 -1.57149066 0.55924147 15 O 8.0000 3.33597199 0.58664934 0.74714147 16 C 6.0000 1.11970199 2.14534034 -1.04043553 17 O 8.0000 0.72229499 1.99490934 1.37718547 18 N 7.0000 -1.88630701 2.24975434 -0.08708553 19 O 8.0000 -1.39090301 3.33356534 0.24963147 20 O 8.0000 -3.06230501 2.10678234 -0.38617453 21 H 1.0000 -2.62232701 -0.18212666 -0.50286253 22 H 1.0000 0.98311599 1.61358734 -1.98213253 23 H 1.0000 2.18235299 2.28295234 -0.85622853 24 H 1.0000 0.65081399 3.12205334 -1.12180653 25 H 1.0000 0.26133099 2.84429434 1.34024447 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1415.2936289061 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.0000000000 XYZ format geometry ------------------- 25 geometry O -2.60453001 -2.58303166 -0.86839953 N -1.42263501 -2.57996966 -0.54362753 O -0.72165901 -3.59286366 -0.43076553 C -0.79060001 -1.31522766 -0.28137153 C -1.56122101 -0.11127866 -0.32148253 C -0.99819601 1.09253734 -0.10938253 C 0.49460099 1.35517434 0.12730147 C 1.14493099 -0.00819166 0.24054447 C 0.53716799 -1.25076066 0.03847047 C 1.57014999 -2.30505466 0.24712447 H 1.33432099 -2.96170966 1.08339247 H 1.75020199 -2.91072566 -0.63929853 N 2.44329699 -0.18688766 0.52945547 O 2.77369199 -1.57149066 0.55924147 O 3.33597199 0.58664934 0.74714147 C 1.11970199 2.14534034 -1.04043553 O 0.72229499 1.99490934 1.37718547 N -1.88630701 2.24975434 -0.08708553 O -1.39090301 3.33356534 0.24963147 O -3.06230501 2.10678234 -0.38617453 H -2.62232701 -0.18212666 -0.50286253 H 0.98311599 1.61358734 -1.98213253 H 2.18235299 2.28295234 -0.85622853 H 0.65081399 3.12205334 -1.12180653 H 0.26133099 2.84429434 1.34024447 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 N | 1 O | 2.31625 | 1.22571 3 O | 2 N | 2.33751 | 1.23696 4 C | 2 N | 2.71741 | 1.43799 5 C | 4 C | 2.70235 | 1.43002 6 C | 5 C | 2.54318 | 1.34579 7 C | 6 C | 2.89901 | 1.53409 8 C | 7 C | 2.86250 | 1.51477 9 C | 4 C | 2.58376 | 1.36727 9 C | 8 C | 2.64169 | 1.39792 10 C | 9 C | 2.81698 | 1.49068 11 H | 10 C | 2.05811 | 1.08911 12 H | 10 C | 2.05711 | 1.08858 13 N | 8 C | 2.53615 | 1.34207 14 O | 10 C | 2.72805 | 1.44362 14 O | 13 N | 2.69057 | 1.42379 15 O | 13 N | 2.26973 | 1.20109 16 C | 7 C | 2.91455 | 1.54231 17 O | 7 C | 2.68801 | 1.42243 18 N | 6 C | 2.75692 | 1.45890 19 O | 18 N | 2.34010 | 1.23833 20 O | 18 N | 2.30892 | 1.22183 21 H | 5 C | 2.03868 | 1.07883 22 H | 16 C | 2.05990 | 1.09005 23 H | 16 C | 2.05459 | 1.08724 24 H | 16 C | 2.05316 | 1.08648 25 H | 17 O | 1.82758 | 0.96711 ------------------------------------------------------------------------------ number of included internuclear distances: 26 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 O | 2 N | 3 O | 124.65 1 O | 2 N | 4 C | 118.32 3 O | 2 N | 4 C | 117.03 2 N | 4 C | 5 C | 119.90 2 N | 4 C | 9 C | 120.73 5 C | 4 C | 9 C | 119.35 4 C | 5 C | 6 C | 121.55 4 C | 5 C | 21 H | 118.65 6 C | 5 C | 21 H | 119.78 5 C | 6 C | 7 C | 125.77 5 C | 6 C | 18 N | 117.21 7 C | 6 C | 18 N | 117.01 6 C | 7 C | 8 C | 105.97 6 C | 7 C | 16 C | 111.43 6 C | 7 C | 17 O | 111.61 8 C | 7 C | 16 C | 110.10 8 C | 7 C | 17 O | 105.69 16 C | 7 C | 17 O | 111.72 7 C | 8 C | 9 C | 127.05 7 C | 8 C | 13 N | 123.45 9 C | 8 C | 13 N | 109.47 4 C | 9 C | 8 C | 119.86 4 C | 9 C | 10 C | 132.25 8 C | 9 C | 10 C | 107.89 9 C | 10 C | 11 H | 112.57 9 C | 10 C | 12 H | 113.21 9 C | 10 C | 14 O | 104.39 11 H | 10 C | 12 H | 109.00 11 H | 10 C | 14 O | 108.72 12 H | 10 C | 14 O | 108.72 8 C | 13 N | 14 O | 111.01 8 C | 13 N | 15 O | 132.24 14 O | 13 N | 15 O | 116.75 10 C | 14 O | 13 N | 107.23 7 C | 16 C | 22 H | 110.69 7 C | 16 C | 23 H | 109.43 7 C | 16 C | 24 H | 110.02 22 H | 16 C | 23 H | 109.30 22 H | 16 C | 24 H | 108.65 23 H | 16 C | 24 H | 108.71 7 C | 17 O | 25 H | 106.57 6 C | 18 N | 19 O | 117.06 6 C | 18 N | 20 O | 119.30 19 O | 18 N | 20 O | 123.64 ------------------------------------------------------------------------------ number of included internuclear angles: 44 ============================================================================== library name resolved from: .nwchemrc library file name is: Basis "ao basis" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.56324000E+03 0.001967 1 S 6.82024000E+02 0.015231 1 S 1.54973000E+02 0.076127 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 4 S 4.83456000E-01 1.000000 5 P 4.83456000E-01 1.000000 6 S 1.45585000E-01 1.000000 7 P 1.45585000E-01 1.000000 8 S 4.38000000E-02 1.000000 9 P 4.38000000E-02 1.000000 10 D 1.25200000E+00 1.000000 11 D 3.13000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 2 S 3.25840000E-01 1.000000 3 S 1.02741000E-01 1.000000 4 S 3.60000000E-02 1.000000 5 P 1.50000000E+00 1.000000 6 P 3.75000000E-01 1.000000 N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 6.29348000E+03 0.001970 1 S 9.49044000E+02 0.014961 1 S 2.18776000E+02 0.073501 1 S 6.36916000E+01 0.248937 1 S 1.88282000E+01 0.602460 1 S 2.72023000E+00 0.256202 2 S 3.06331000E+01 0.111906 2 S 7.02614000E+00 0.921666 2 S 2.11205000E+00 -0.002569 3 P 3.06331000E+01 0.038312 3 P 7.02614000E+00 0.237403 3 P 2.11205000E+00 0.817592 4 S 6.84009000E-01 1.000000 5 P 6.84009000E-01 1.000000 6 S 2.00878000E-01 1.000000 7 P 2.00878000E-01 1.000000 8 S 6.39000000E-02 1.000000 9 P 6.39000000E-02 1.000000 10 D 1.82600000E+00 1.000000 11 D 4.56500000E-01 1.000000 O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.58850000E+03 0.001895 1 S 1.29723000E+03 0.014386 1 S 2.99296000E+02 0.070732 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 4 S 9.05661000E-01 1.000000 5 P 9.05661000E-01 1.000000 6 S 2.55611000E-01 1.000000 7 P 2.55611000E-01 1.000000 8 S 8.45000000E-02 1.000000 9 P 8.45000000E-02 1.000000 10 D 2.58400000E+00 1.000000 11 D 6.46000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=b3lyp formula=C8H7N3O7 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 8.000 1.576 2 7.000 2.126 3 8.000 1.576 4 6.000 1.635 5 6.000 1.635 6 6.000 1.635 7 6.000 2.096 8 6.000 1.635 9 6.000 1.635 10 6.000 2.096 11 1.000 1.172 12 1.000 1.172 13 7.000 2.126 14 8.000 1.576 15 8.000 1.576 16 6.000 2.096 17 8.000 1.576 18 7.000 2.126 19 8.000 1.576 20 8.000 1.576 21 1.000 1.172 22 1.000 1.172 23 1.000 1.172 24 1.000 1.172 25 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -4.92184804 -4.88122206 -1.64103716 1.576 2 -2.68839035 -4.87543571 -1.02730707 2.126 3 -1.36373778 -6.78952783 -0.81402882 1.576 4 -1.49401738 -2.48541989 -0.53171509 1.635 5 -2.95027991 -0.21028617 -0.60751389 1.635 6 -1.88631694 2.06459621 -0.20670301 1.635 7 0.93466035 2.56090817 0.24056490 2.096 8 2.16360585 -0.01547999 0.45456314 1.635 9 1.01510032 -2.36359492 0.07269865 1.635 10 2.96715325 -4.35592169 0.46699753 2.096 11 2.52150106 -5.59681971 2.04731491 1.172 12 3.30740219 -5.50047392 -1.20809905 1.172 13 4.61716182 -0.35316647 1.00052576 2.126 14 5.24151784 -2.96968674 1.05681314 1.576 15 6.30407297 1.10860651 1.41189265 1.576 16 2.11592995 4.05410540 -1.96613806 2.096 17 1.36493962 3.76983203 2.60250317 1.576 18 -3.56460337 4.25141925 -0.16456779 2.126 19 -2.62842556 6.29952506 0.47173508 1.576 20 -5.78691736 3.98124134 -0.72976405 1.576 21 -4.95547950 -0.34416948 -0.95027239 1.172 22 1.85781984 3.04923793 -3.74568736 1.172 23 4.12404917 4.31415437 -1.61803731 1.172 24 1.22986012 5.89982534 -2.11990695 1.172 25 0.49384397 5.37493694 2.53269481 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 60, 0 ) 0 2 ( 63, 0 ) 0 3 ( 51, 0 ) 0 4 ( 18, 0 ) 0 5 ( 32, 0 ) 0 6 ( 8, 0 ) 0 7 ( 14, 0 ) 0 8 ( 11, 0 ) 0 9 ( 18, 0 ) 0 10 ( 65, 0 ) 0 11 ( 30, 0 ) 0 12 ( 31, 0 ) 0 13 ( 50, 0 ) 0 14 ( 34, 0 ) 0 15 ( 61, 0 ) 0 16 ( 69, 0 ) 0 17 ( 53, 0 ) 0 18 ( 54, 0 ) 0 19 ( 54, 0 ) 0 20 ( 61, 0 ) 0 21 ( 55, 0 ) 0 22 ( 30, 0 ) 0 23 ( 29, 0 ) 0 24 ( 30, 0 ) 0 25 ( 43, 0 ) 0 number of -cosmo- surface points = 1024 molecular surface = 228.747 angstrom**2 molecular volume = 137.528 angstrom**3 G(cav/disp) = 2.004 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 25 No. of electrons : 132 Alpha electrons : 66 Beta electrons : 66 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 592 number of shells: 240 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 19.0 434 N 0.65 49 17.0 434 C 0.70 49 17.0 434 H 0.35 45 18.0 434 Grid pruning is: on Number of quadrature shells: 1197 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 : 2.88458E-07 Largest S eigenvalue : 7.82681E-06 !! The overlap matrix has 7 vectors deemed linearly dependent with eigenvalues: 2.88D-07 5.39D-07 8.09D-07 1.05D-06 1.76D-06 4.64D-06 7.83D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -991.22007420 Non-variational initial energy ------------------------------ Total energy = -1001.434608 1-e energy = -4172.054155 2-e energy = 1755.325918 HOMO = -0.220601 LUMO = -0.097950 Time after variat. SCF: 105.1 Time prior to 1st pass: 105.2 Grid integrated density: 132.002527433685 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62241350 Stack Space remaining (MW): 62.26 62255308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -998.8361618505 -2.41D+03 5.82D+01 9.56D+00 219.9 Grid integrated density: 132.000535039867 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 2 -990.5815008578 8.25D+00 2.57D+00 6.16D+01 359.6 Grid integrated density: 132.000548757911 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 3 -993.5929247335 -3.01D+00 1.71D+00 2.82D+01 500.6 Grid integrated density: 132.000561022471 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 4 -994.5625524977 -9.70D-01 1.60D+00 2.01D+01 644.3 Grid integrated density: 132.000572449089 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 5 -995.0435934877 -4.81D-01 2.43D+00 1.78D+01 784.8 Grid integrated density: 132.000588304682 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 6 -995.5801957870 -5.37D-01 3.44D+00 1.75D+01 927.0 Grid integrated density: 132.000609858840 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 7 -996.2335467554 -6.53D-01 6.52D+00 1.65D+01 1070.5 Grid integrated density: 132.000654629480 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 8 -997.3320081793 -1.10D+00 3.31D+00 1.01D+01 1215.7 Grid integrated density: 132.000675303492 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 9 -997.9402280283 -6.08D-01 1.88D+00 5.78D+00 1358.0 Grid integrated density: 132.000679039678 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 10 -998.1603823562 -2.20D-01 2.00D+00 4.07D+00 1504.6 Grid integrated density: 132.000680127514 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 11 -998.2570542218 -9.67D-02 4.80D+01 3.34D+00 1645.9 d= 0,ls=0.5,diis 12 -999.7635680228 -1.51D+00 6.83D-03 9.67D-01 1758.3 d= 0,ls=0.5,diis 13 -999.8637130887 -1.00D-01 2.15D-03 1.36D-01 1869.8 Resetting Diis d= 0,ls=0.5,diis 14 -999.8800498938 -1.63D-02 7.82D-04 2.56D-02 1981.4 d= 0,ls=0.5,diis 15 -999.8841645839 -4.11D-03 3.52D-04 3.04D-03 2097.3 d= 0,ls=0.5,diis 16 -999.8852652212 -1.10D-03 2.04D-04 1.64D-03 2209.0 d= 0,ls=0.5,diis 17 -999.8858262226 -5.61D-04 1.42D-04 5.59D-04 2324.1 d= 0,ls=0.5,diis 18 -999.8860900146 -2.64D-04 8.02D-05 3.77D-04 2437.8 d= 0,ls=0.5,diis 19 -999.8862536992 -1.64D-04 5.02D-05 1.65D-04 2549.6 d= 0,ls=0.5,diis 20 -999.8863469821 -9.33D-05 3.00D-05 1.10D-04 2661.3 d= 0,ls=0.5,diis 21 -999.8864015900 -5.46D-05 2.08D-05 6.53D-05 2773.5 d= 0,ls=0.5,diis 22 -999.8864310700 -2.95D-05 1.34D-05 5.35D-05 2888.0 d= 0,ls=0.5,diis 23 -999.8864492817 -1.82D-05 9.66D-06 3.75D-05 3001.8 d= 0,ls=0.5,diis 24 -999.8864597327 -1.05D-05 6.71D-06 2.78D-05 3115.3 d= 0,ls=0.5,diis 25 -999.8864665866 -6.85D-06 5.08D-06 1.71D-05 3229.2 d= 0,ls=0.5,diis 26 -999.8864703970 -3.81D-06 3.68D-06 1.25D-05 3344.1 d= 0,ls=0.5,diis 27 -999.8864728698 -2.47D-06 2.76D-06 8.31D-06 3458.2 d= 0,ls=0.5,diis 28 -999.8864743679 -1.50D-06 2.07D-06 5.67D-06 3572.3 d= 0,ls=0.5,diis 29 -999.8864753117 -9.44D-07 1.58D-06 3.74D-06 3687.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62237222 Stack Space remaining (MW): 62.26 62255308 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.5,diis 1 -999.9126047530 -2.61D-02 1.23D-03 2.25D-02 3928.4 d= 0,ls=0.5,diis 2 -999.9177554633 -5.15D-03 5.77D-04 7.46D-03 4066.6 d= 0,ls=0.5,diis 3 -999.9191118844 -1.36D-03 2.77D-04 1.25D-03 4205.3 d= 0,ls=0.5,diis 4 -999.9195210799 -4.09D-04 1.37D-04 4.24D-04 4343.2 d= 0,ls=0.5,diis 5 -999.9197058130 -1.85D-04 6.89D-05 1.71D-04 4481.4 d= 0,ls=0.5,diis 6 -999.9197941848 -8.84D-05 3.87D-05 7.65D-05 4620.2 d= 0,ls=0.5,diis 7 -999.9198396152 -4.54D-05 2.41D-05 4.01D-05 4758.3 d= 0,ls=0.5,diis 8 -999.9198645089 -2.49D-05 1.58D-05 2.17D-05 4896.7 d= 0,ls=0.5,diis 9 -999.9198778343 -1.33D-05 1.04D-05 1.62D-05 5035.4 d= 0,ls=0.5,diis 10 -999.9198854755 -7.64D-06 7.09D-06 1.17D-05 5177.2 d= 0,ls=0.5,diis 11 -999.9198901438 -4.67D-06 5.42D-06 7.27D-06 5316.2 d= 0,ls=0.5,diis 12 -999.9198929704 -2.83D-06 3.71D-06 4.51D-06 5454.6 d= 0,ls=0.5,diis 13 -999.9198946524 -1.68D-06 2.66D-06 2.72D-06 5591.9 d= 0,ls=0.5,diis 14 -999.9198956082 -9.56D-07 2.19D-06 2.02D-06 5728.6 Total DFT energy = -999.919896187985 One electron energy = -4172.720560017781 Coulomb energy = 1886.550022687496 Exchange-Corr. energy = -126.790711920214 Nuclear repulsion energy = 1415.293628906110 COSMO energy = -2.252275843596 Numeric. integr. density = 132.000032616952 Total iterative time = 5749.1s COSMO solvation results ----------------------- gas phase energy = -999.886475893855 sol phase energy = -999.919896187985 (electrostatic) solvation energy = 0.033420294130 ( 20.97 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.924142D+01 MO Center= 2.8D+00, -1.6D+00, 5.6D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 0.552746 14 O s 341 0.463122 14 O s 353 -0.052130 14 O s 349 0.048877 14 O s 324 0.034882 13 N s 326 -0.034802 13 N py Vector 2 Occ=2.000000D+00 E=-1.920943D+01 MO Center= 3.3D+00, 5.9D-01, 7.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 369 0.552711 15 O s 370 0.463156 15 O s 382 -0.077732 15 O s 324 0.066296 13 N s 378 0.049496 15 O s 326 0.040694 13 N py 218 -0.037643 8 C px Vector 3 Occ=2.000000D+00 E=-1.918836D+01 MO Center= -1.4D+00, 3.3D+00, 2.5D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 485 0.552655 19 O s 486 0.463127 19 O s 498 -0.060471 19 O s 494 0.048104 19 O s 469 0.041914 18 N s Vector 4 Occ=2.000000D+00 E=-1.918784D+01 MO Center= -3.1D+00, 2.1D+00, -3.9D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 514 0.552643 20 O s 515 0.463177 20 O s 527 -0.058178 20 O s 469 0.045873 18 N s 523 0.045956 20 O s 470 -0.025782 18 N px Vector 5 Occ=2.000000D+00 E=-1.918688D+01 MO Center= -2.6D+00, -2.6D+00, -8.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552695 1 O s 2 0.463212 1 O s 14 -0.061730 1 O s 10 0.046106 1 O s 43 0.045775 2 N s 44 -0.031984 2 N px Vector 6 Occ=2.000000D+00 E=-1.918496D+01 MO Center= -7.2D-01, -3.6D+00, -4.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552703 3 O s 60 0.463183 3 O s 72 -0.061274 3 O s 68 0.048013 3 O s 43 0.043768 2 N s 44 0.027419 2 N px Vector 7 Occ=2.000000D+00 E=-1.915621D+01 MO Center= 7.2D-01, 2.0D+00, 1.4D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 427 0.552750 17 O s 428 0.463024 17 O s 184 -0.054374 7 C s 436 0.048567 17 O s 440 -0.028928 17 O s Vector 8 Occ=2.000000D+00 E=-1.458277D+01 MO Center= -1.9D+00, 2.2D+00, -8.7D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 456 0.559282 18 N s 457 0.457629 18 N s 465 0.054388 18 N s Vector 9 Occ=2.000000D+00 E=-1.458187D+01 MO Center= -1.4D+00, -2.6D+00, -5.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559284 2 N s 31 0.457611 2 N s 39 0.052858 2 N s Vector 10 Occ=2.000000D+00 E=-1.457867D+01 MO Center= 2.4D+00, -1.9D-01, 5.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 0.559268 13 N s 312 0.457520 13 N s 320 0.058324 13 N s Vector 11 Occ=2.000000D+00 E=-1.030129D+01 MO Center= 4.9D-01, 1.4D+00, 1.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.565494 7 C s 176 0.452602 7 C s 97 0.044668 4 C s 180 0.043565 7 C s 215 0.032178 8 C py 407 -0.028474 16 C s 214 -0.026714 8 C px 243 0.026463 9 C px 156 0.026073 6 C px Vector 12 Occ=2.000000D+00 E=-1.027821D+01 MO Center= 1.1D+00, -9.8D-03, 2.4D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.564884 8 C s 205 0.452021 8 C s 213 0.058932 8 C s 184 0.032905 7 C s 209 0.032638 8 C s Vector 13 Occ=2.000000D+00 E=-1.027713D+01 MO Center= 1.6D+00, -2.3D+00, 2.5D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.565153 10 C s 263 0.452617 10 C s 271 0.068941 10 C s 267 0.034867 10 C s 213 0.029741 8 C s Vector 14 Occ=2.000000D+00 E=-1.027045D+01 MO Center= 5.2D-01, -1.3D+00, 3.5D-02, r^2= 5.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.561198 9 C s 234 0.449256 9 C s 88 0.062839 4 C s 89 0.050278 4 C s 238 0.040979 9 C s 184 -0.036720 7 C s 242 0.035559 9 C s 155 0.028052 6 C s Vector 15 Occ=2.000000D+00 E=-1.026730D+01 MO Center= -7.7D-01, -1.3D+00, -2.8D-01, r^2= 5.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.561752 4 C s 89 0.449567 4 C s 233 -0.062910 9 C s 234 -0.050332 9 C s 97 0.045386 4 C s 184 0.041364 7 C s 93 0.036841 4 C s 43 -0.036071 2 N s Vector 16 Occ=2.000000D+00 E=-1.026126D+01 MO Center= -1.0D+00, 1.1D+00, -1.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.565166 6 C s 147 0.452376 6 C s 155 0.054753 6 C s 184 0.043809 7 C s 469 -0.034253 18 N s 151 0.032214 6 C s Vector 17 Occ=2.000000D+00 E=-1.024023D+01 MO Center= -1.6D+00, -1.1D-01, -3.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565061 5 C s 118 0.452515 5 C s 122 0.043138 5 C s 184 -0.041736 7 C s 213 0.036514 8 C s Vector 18 Occ=2.000000D+00 E=-1.018037D+01 MO Center= 1.1D+00, 2.1D+00, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 398 0.565200 16 C s 399 0.452804 16 C s 407 0.062172 16 C s 184 0.053493 7 C s 403 0.031764 16 C s Vector 19 Occ=2.000000D+00 E=-1.258814D+00 MO Center= -1.9D+00, 2.3D+00, -6.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 461 0.383333 18 N s 519 0.268112 20 O s 490 0.251977 19 O s 523 0.162554 20 O s 494 0.151599 19 O s 465 0.147357 18 N s 457 -0.136602 18 N s 469 0.092491 18 N s 515 -0.092340 20 O s 456 -0.090514 18 N s Vector 20 Occ=2.000000D+00 E=-1.258155D+00 MO Center= 2.5D+00, -7.5D-02, 5.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 0.359564 13 N s 374 0.313253 15 O s 378 0.207474 15 O s 345 0.200323 14 O s 320 0.162664 13 N s 312 -0.128915 13 N s 349 0.114130 14 O s 370 -0.108534 15 O s 184 -0.104054 7 C s 324 0.097633 13 N s Vector 21 Occ=2.000000D+00 E=-1.256352D+00 MO Center= -1.5D+00, -2.8D+00, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.386626 2 N s 6 0.269407 1 O s 64 0.253480 3 O s 39 0.162895 2 N s 10 0.158701 1 O s 68 0.155502 3 O s 31 -0.138946 2 N s 43 0.096373 2 N s 2 -0.092727 1 O s 30 -0.092061 2 N s Vector 22 Occ=2.000000D+00 E=-1.115119D+00 MO Center= 2.6D+00, -9.4D-01, 5.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 345 0.419101 14 O s 349 0.285707 14 O s 374 -0.271090 15 O s 378 -0.211466 15 O s 341 -0.140591 14 O s 318 -0.136373 13 N py 267 0.110582 10 C s 370 0.093251 15 O s 314 -0.091960 13 N py 340 -0.090870 14 O s Vector 23 Occ=2.000000D+00 E=-1.086513D+00 MO Center= -1.9D+00, 2.5D+00, 1.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 490 0.342773 19 O s 519 -0.337435 20 O s 494 0.268505 19 O s 523 -0.259018 20 O s 462 0.157060 18 N px 432 0.126838 17 O s 486 -0.118095 19 O s 184 -0.115395 7 C s 515 0.115910 20 O s 458 0.110940 18 N px Vector 24 Occ=2.000000D+00 E=-1.083417D+00 MO Center= -1.5D+00, -2.9D+00, -6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.358150 3 O s 6 0.348183 1 O s 68 -0.282235 3 O s 10 0.271190 1 O s 36 -0.181965 2 N px 32 -0.127691 2 N px 60 0.123466 3 O s 2 -0.119713 1 O s 37 0.096046 2 N py 59 0.079952 3 O s Vector 25 Occ=2.000000D+00 E=-1.062300D+00 MO Center= 4.2D-01, 2.0D+00, 1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 432 0.467935 17 O s 436 0.348534 17 O s 180 0.200256 7 C s 428 -0.160753 17 O s 184 -0.120000 7 C s 490 -0.119278 19 O s 427 -0.104158 17 O s 519 0.082296 20 O s 494 -0.080830 19 O s 583 0.080305 25 H s Vector 26 Occ=2.000000D+00 E=-9.426217D-01 MO Center= 7.7D-01, -4.2D-01, 1.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.275606 8 C s 238 0.221472 9 C s 345 -0.190676 14 O s 93 0.179367 4 C s 316 0.126137 13 N s 324 -0.124620 13 N s 349 -0.124291 14 O s 122 0.123231 5 C s 317 -0.118958 13 N px 432 -0.118327 17 O s Vector 27 Occ=2.000000D+00 E=-8.960552D-01 MO Center= 2.6D-01, -3.8D-01, 4.5D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.228092 4 C s 316 -0.197310 13 N s 122 0.195447 5 C s 151 0.180386 6 C s 209 -0.168436 8 C s 374 0.145846 15 O s 317 0.135716 13 N px 345 0.131674 14 O s 378 0.128965 15 O s 320 -0.110925 13 N s Vector 28 Occ=2.000000D+00 E=-8.615385D-01 MO Center= -7.6D-01, 2.6D-01, -1.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.277210 6 C s 93 -0.180407 4 C s 238 -0.170882 9 C s 469 -0.147867 18 N s 180 0.123581 7 C s 461 0.122301 18 N s 97 -0.116811 4 C s 43 0.115778 2 N s 519 -0.111076 20 O s 463 -0.108961 18 N py Vector 29 Occ=2.000000D+00 E=-8.110260D-01 MO Center= 8.8D-01, -1.4D+00, 9.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 0.293663 10 C s 316 -0.201242 13 N s 238 0.174433 9 C s 374 0.151283 15 O s 378 0.137147 15 O s 35 -0.132003 2 N s 93 -0.122305 4 C s 122 -0.111149 5 C s 347 -0.110695 14 O py 6 0.109822 1 O s Vector 30 Occ=2.000000D+00 E=-7.806374D-01 MO Center= 3.8D-01, 1.2D+00, -2.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.263489 7 C s 403 0.263611 16 C s 469 0.164893 18 N s 411 0.133709 16 C s 432 -0.126601 17 O s 461 -0.121245 18 N s 184 0.109279 7 C s 436 -0.103880 17 O s 238 -0.099695 9 C s 345 0.099437 14 O s Vector 31 Occ=2.000000D+00 E=-7.525046D-01 MO Center= -9.5D-01, -2.3D-01, -2.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.239087 5 C s 461 -0.191219 18 N s 35 -0.189290 2 N s 64 0.138704 3 O s 490 0.136345 19 O s 95 0.135505 4 C py 39 -0.126001 2 N s 494 0.125534 19 O s 153 -0.124120 6 C py 267 -0.123743 10 C s Vector 32 Occ=2.000000D+00 E=-7.134254D-01 MO Center= 6.3D-01, -7.0D-01, 1.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.246333 9 C s 324 0.231052 13 N s 122 -0.213411 5 C s 267 -0.207359 10 C s 347 0.131780 14 O py 318 -0.120600 13 N py 353 -0.118252 14 O s 317 0.116847 13 N px 94 0.113408 4 C px 210 -0.104297 8 C px Vector 33 Occ=2.000000D+00 E=-6.898838D-01 MO Center= 7.8D-01, 1.1D+00, -3.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 403 0.313821 16 C s 209 -0.163054 8 C s 180 -0.159133 7 C s 122 0.113336 5 C s 399 -0.111286 16 C s 316 0.108877 13 N s 182 0.103625 7 C py 345 -0.096273 14 O s 407 0.094229 16 C s 411 -0.093332 16 C s Vector 34 Occ=2.000000D+00 E=-6.386445D-01 MO Center= -1.2D-02, 3.6D-01, 5.8D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 461 0.221272 18 N s 151 -0.173324 6 C s 523 -0.171316 20 O s 519 -0.167800 20 O s 494 -0.159876 19 O s 490 -0.147966 19 O s 267 -0.129294 10 C s 345 0.129850 14 O s 209 0.116061 8 C s 93 0.114128 4 C s Vector 35 Occ=2.000000D+00 E=-6.302740D-01 MO Center= 4.8D-01, -9.0D-01, 6.6D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.197404 15 O s 35 0.191215 2 N s 374 0.182030 15 O s 10 -0.161642 1 O s 6 -0.160244 1 O s 68 -0.158629 3 O s 316 -0.153707 13 N s 326 0.143267 13 N py 93 -0.142169 4 C s 64 -0.134631 3 O s Vector 36 Occ=2.000000D+00 E=-5.990365D-01 MO Center= -7.1D-01, 6.3D-01, 3.5D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 523 0.175166 20 O s 519 0.165772 20 O s 494 0.156342 19 O s 461 -0.135293 18 N s 490 0.135398 19 O s 184 0.126048 7 C s 469 -0.126221 18 N s 122 -0.124469 5 C s 463 -0.124547 18 N py 10 0.123409 1 O s Vector 37 Occ=2.000000D+00 E=-5.911619D-01 MO Center= 2.9D-01, -1.2D+00, -2.5D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.208423 15 O s 68 0.193898 3 O s 374 0.176664 15 O s 64 0.172598 3 O s 37 0.150605 2 N py 375 0.126549 15 O px 35 -0.113619 2 N s 10 0.112712 1 O s 318 -0.112666 13 N py 65 0.108436 3 O px Vector 38 Occ=2.000000D+00 E=-5.801503D-01 MO Center= 1.8D+00, -4.5D-01, 3.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 319 0.253427 13 N pz 411 -0.230895 16 C s 191 -0.210386 7 C pz 315 0.166447 13 N pz 249 -0.160127 9 C pz 323 0.160518 13 N pz 220 0.146996 8 C pz 348 0.145491 14 O pz 377 0.145068 15 O pz 352 0.122536 14 O pz Vector 39 Occ=2.000000D+00 E=-5.695829D-01 MO Center= -7.2D-01, 1.0D+00, 5.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 0.154326 19 O s 184 -0.127023 7 C s 490 0.127346 19 O s 152 -0.124156 6 C px 181 0.120740 7 C px 463 -0.115855 18 N py 464 0.105867 18 N pz 44 -0.103043 2 N px 132 0.099459 5 C py 470 0.096299 18 N px Vector 40 Occ=2.000000D+00 E=-5.639469D-01 MO Center= -1.5D+00, -5.5D-01, -3.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.228970 2 N pz 464 0.199346 18 N pz 34 0.149950 2 N pz 42 0.143848 2 N pz 9 0.134516 1 O pz 460 0.130718 18 N pz 67 0.121785 3 O pz 468 0.120031 18 N pz 411 -0.106963 16 C s 13 0.100293 1 O pz Vector 41 Occ=2.000000D+00 E=-5.609320D-01 MO Center= -1.4D+00, 1.8D-01, -2.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 464 0.232279 18 N pz 38 -0.206873 2 N pz 460 0.152334 18 N pz 468 0.142391 18 N pz 34 -0.135380 2 N pz 42 -0.126880 2 N pz 411 -0.121986 16 C s 191 -0.118515 7 C pz 522 0.117013 20 O pz 67 -0.104517 3 O pz Vector 42 Occ=2.000000D+00 E=-5.575386D-01 MO Center= -1.3D+00, -6.5D-02, -2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.177569 1 O s 6 0.156511 1 O s 7 -0.144138 1 O px 151 0.135396 6 C s 462 -0.132019 18 N px 36 0.129692 2 N px 523 -0.122150 20 O s 124 0.111018 5 C py 153 -0.106745 6 C py 519 -0.105286 20 O s Vector 43 Occ=2.000000D+00 E=-5.521357D-01 MO Center= -2.9D-01, 8.4D-02, 7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.157721 3 O s 523 -0.137384 20 O s 494 0.130846 19 O s 64 0.127766 3 O s 37 0.125917 2 N py 378 -0.125095 15 O s 209 0.117636 8 C s 520 0.118188 20 O px 184 0.111971 7 C s 519 -0.111128 20 O s Vector 44 Occ=2.000000D+00 E=-5.385097D-01 MO Center= -3.3D-01, 8.8D-02, -2.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 -0.140587 15 O s 10 0.128814 1 O s 36 0.127906 2 N px 494 -0.123208 19 O s 317 0.120979 13 N px 523 0.116689 20 O s 7 -0.115848 1 O px 93 -0.113457 4 C s 374 -0.110633 15 O s 209 0.109112 8 C s Vector 45 Occ=2.000000D+00 E=-5.244826D-01 MO Center= -3.2D-01, 1.2D-01, -1.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 0.134318 5 C py 180 -0.118402 7 C s 523 0.117910 20 O s 520 -0.112138 20 O px 68 0.096119 3 O s 120 0.095538 5 C py 462 0.095949 18 N px 346 0.090683 14 O px 494 -0.089281 19 O s 10 -0.088706 1 O s Vector 46 Occ=2.000000D+00 E=-5.166668D-01 MO Center= 6.8D-01, -7.8D-01, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 0.240002 7 C s 269 -0.158051 10 C py 324 0.148245 13 N s 271 0.139075 10 C s 97 -0.133393 4 C s 243 -0.130275 9 C px 155 -0.125297 6 C s 209 0.111221 8 C s 68 -0.110153 3 O s 124 -0.110207 5 C py Vector 47 Occ=2.000000D+00 E=-4.936344D-01 MO Center= 1.4D+00, -1.1D+00, 9.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.204524 10 C pz 302 -0.161484 12 H s 266 0.144416 10 C pz 184 0.125154 7 C s 274 0.122991 10 C pz 301 -0.119148 12 H s 377 -0.114046 15 O pz 319 -0.112850 13 N pz 348 0.106227 14 O pz 411 0.102537 16 C s Vector 48 Occ=2.000000D+00 E=-4.893316D-01 MO Center= 8.2D-01, -3.2D-02, 9.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 0.218735 7 C s 270 -0.134648 10 C pz 434 0.120580 17 O py 292 -0.116264 11 H s 377 0.116124 15 O pz 319 0.112767 13 N pz 183 -0.110835 7 C pz 436 -0.101810 17 O s 438 0.097815 17 O py 123 -0.094437 5 C px Vector 49 Occ=2.000000D+00 E=-4.680340D-01 MO Center= 1.2D+00, -1.8D-01, 2.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 346 0.226886 14 O px 350 0.200287 14 O px 342 0.156127 14 O px 269 -0.138677 10 C py 211 -0.118999 8 C py 326 -0.119019 13 N py 271 0.115263 10 C s 349 0.109269 14 O s 435 -0.108566 17 O pz 182 0.103363 7 C py Vector 50 Occ=2.000000D+00 E=-4.539894D-01 MO Center= 2.7D-01, 7.9D-01, -1.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 406 0.159225 16 C pz 123 0.127178 5 C px 435 -0.124419 17 O pz 181 0.122968 7 C px 554 -0.117166 22 H s 402 0.111172 16 C pz 190 0.109834 7 C py 240 0.110122 9 C py 182 0.108400 7 C py 410 0.107924 16 C pz Vector 51 Occ=2.000000D+00 E=-4.327368D-01 MO Center= 1.0D+00, -9.9D-01, 1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 346 0.229321 14 O px 350 0.200497 14 O px 326 -0.175829 13 N py 268 -0.165450 10 C px 239 0.162780 9 C px 349 0.163147 14 O s 342 0.158328 14 O px 94 -0.138086 4 C px 123 0.134660 5 C px 345 0.116713 14 O s Vector 52 Occ=2.000000D+00 E=-4.224313D-01 MO Center= 7.4D-01, 1.4D+00, -1.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 404 0.172869 16 C px 564 0.153513 23 H s 411 -0.144456 16 C s 433 -0.144161 17 O px 191 -0.137430 7 C pz 469 -0.129883 18 N s 437 -0.127721 17 O px 400 0.122961 16 C px 408 0.119796 16 C px 432 -0.120391 17 O s Vector 53 Occ=2.000000D+00 E=-4.050020D-01 MO Center= 8.6D-01, 1.8D+00, -5.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 0.209075 7 C s 574 0.193668 24 H s 405 0.180319 16 C py 573 0.140927 24 H s 404 -0.136802 16 C px 409 0.134596 16 C py 401 0.131378 16 C py 554 -0.117718 22 H s 155 -0.111767 6 C s 435 0.108208 17 O pz Vector 54 Occ=2.000000D+00 E=-3.897416D-01 MO Center= 5.7D-01, 1.1D+00, -1.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 0.180647 16 C s 191 0.149994 7 C pz 435 0.140650 17 O pz 554 -0.131596 22 H s 439 0.122755 17 O pz 564 0.122550 23 H s 436 0.116534 17 O s 404 0.102215 16 C px 406 0.098306 16 C pz 431 0.097410 17 O pz Vector 55 Occ=2.000000D+00 E=-3.847922D-01 MO Center= 3.2D-01, 2.1D-01, 6.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 0.265182 16 C s 96 -0.155802 4 C pz 348 0.148004 14 O pz 241 -0.147016 9 C pz 352 0.135985 14 O pz 184 -0.130406 7 C s 219 -0.120309 8 C py 188 -0.117846 7 C s 433 -0.115554 17 O px 437 -0.108414 17 O px Vector 56 Occ=2.000000D+00 E=-3.616533D-01 MO Center= 1.5D+00, -9.5D-02, 3.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 0.241527 15 O py 380 0.227463 15 O py 375 -0.206305 15 O px 379 -0.187558 15 O px 372 0.169965 15 O py 371 -0.142096 15 O px 347 0.131143 14 O py 324 -0.122035 13 N s 8 0.109296 1 O py 66 0.108164 3 O py Vector 57 Occ=2.000000D+00 E=-3.568882D-01 MO Center= 1.2D+00, -1.3D+00, 1.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 348 0.273086 14 O pz 352 0.254885 14 O pz 344 0.187990 14 O pz 377 -0.165047 15 O pz 381 -0.148184 15 O pz 67 -0.138253 3 O pz 71 -0.128483 3 O pz 373 -0.113302 15 O pz 270 -0.104262 10 C pz 302 0.104312 12 H s Vector 58 Occ=2.000000D+00 E=-3.471945D-01 MO Center= -1.5D+00, 1.6D+00, -4.4D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 493 0.263716 19 O pz 497 0.245249 19 O pz 522 -0.240197 20 O pz 526 -0.220693 20 O pz 489 0.181538 19 O pz 518 -0.165153 20 O pz 218 -0.094958 8 C px 492 -0.090417 19 O py 326 0.089221 13 N py 469 -0.086253 18 N s Vector 59 Occ=2.000000D+00 E=-3.460053D-01 MO Center= -6.4D-01, -1.3D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.168579 1 O py 12 0.160965 1 O py 66 0.137917 3 O py 103 -0.136882 4 C py 493 -0.134674 19 O pz 376 -0.133355 15 O py 380 -0.128394 15 O py 70 0.125896 3 O py 522 0.125873 20 O pz 497 -0.123035 19 O pz Vector 60 Occ=2.000000D+00 E=-3.440349D-01 MO Center= -9.2D-01, -2.3D+00, -4.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.261549 1 O pz 67 -0.261551 3 O pz 13 0.239897 1 O pz 71 -0.239987 3 O pz 5 0.179737 1 O pz 63 -0.179970 3 O pz 348 -0.128227 14 O pz 352 -0.120931 14 O pz 377 0.097595 15 O pz 381 0.089678 15 O pz Vector 61 Occ=2.000000D+00 E=-3.432543D-01 MO Center= -1.7D+00, 4.7D-01, -2.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 521 0.238522 20 O py 525 0.227226 20 O py 8 0.173278 1 O py 517 0.167225 20 O py 12 0.164259 1 O py 492 0.132944 19 O py 4 0.121761 1 O py 161 -0.116903 6 C py 66 0.114912 3 O py 496 0.112004 19 O py Vector 62 Occ=2.000000D+00 E=-3.288387D-01 MO Center= -1.3D+00, -7.1D-01, -2.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.228417 1 O py 12 0.214620 1 O py 65 -0.193889 3 O px 69 -0.176153 3 O px 521 -0.174173 20 O py 184 0.166535 7 C s 525 -0.163318 20 O py 4 0.158718 1 O py 491 -0.145900 19 O px 61 -0.136795 3 O px Vector 63 Occ=2.000000D+00 E=-3.278392D-01 MO Center= -1.6D+00, 6.8D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 491 0.269031 19 O px 495 0.255232 19 O px 521 0.207417 20 O py 132 -0.204834 5 C py 161 0.201408 6 C py 525 0.193965 20 O py 487 0.188446 19 O px 65 -0.182733 3 O px 103 0.176694 4 C py 69 -0.170138 3 O px Vector 64 Occ=2.000000D+00 E=-3.256364D-01 MO Center= -2.5D-01, 1.8D-01, 9.6D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 212 -0.161356 8 C pz 125 0.153210 5 C pz 154 0.145681 6 C pz 377 0.134071 15 O pz 8 0.131504 1 O py 216 -0.128053 8 C pz 381 0.128170 15 O pz 158 0.125689 6 C pz 12 0.123272 1 O py 190 -0.110960 7 C py Vector 65 Occ=2.000000D+00 E=-3.123988D-01 MO Center= 4.5D-01, 1.6D+00, 7.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 0.354653 7 C s 437 0.296305 17 O px 433 0.291636 17 O px 213 -0.229892 8 C s 155 -0.217051 6 C s 411 -0.210275 16 C s 429 0.202953 17 O px 185 -0.193668 7 C px 186 -0.147242 7 C py 438 0.138574 17 O py Vector 66 Occ=2.000000D+00 E=-2.556653D-01 MO Center= 1.1D-01, -2.0D-01, -3.4D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.208248 4 C pz 100 0.187678 4 C pz 154 -0.188010 6 C pz 158 -0.168016 6 C pz 411 0.163264 16 C s 381 0.154000 15 O pz 377 0.152455 15 O pz 212 -0.149463 8 C pz 216 -0.137342 8 C pz 92 0.135809 4 C pz Vector 67 Occ=0.000000D+00 E=-1.419603D-01 MO Center= 5.0D-01, -3.4D-01, 1.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 323 0.251089 13 N pz 319 0.229166 13 N pz 245 -0.211460 9 C pz 241 -0.208638 9 C pz 381 -0.194488 15 O pz 377 -0.176157 15 O pz 315 0.152194 13 N pz 468 -0.136646 18 N pz 237 -0.135794 9 C pz 469 -0.124151 18 N s Vector 68 Occ=0.000000D+00 E=-1.221014D-01 MO Center= -1.6D+00, -4.3D-02, -2.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 0.260523 18 N pz 42 0.243546 2 N pz 464 0.226569 18 N pz 38 0.214341 2 N pz 191 0.215260 7 C pz 497 -0.184562 19 O pz 71 -0.177707 3 O pz 526 -0.178590 20 O pz 13 -0.167591 1 O pz 129 -0.164785 5 C pz Vector 69 Occ=0.000000D+00 E=-7.083063D-02 MO Center= -3.4D-01, -4.2D-01, -7.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.356371 8 C pz 42 0.280374 2 N pz 162 0.262467 6 C pz 191 -0.246989 7 C pz 38 0.239262 2 N pz 216 0.240135 8 C pz 323 -0.217708 13 N pz 249 -0.216031 9 C pz 327 -0.198163 13 N pz 468 -0.196783 18 N pz Vector 70 Occ=0.000000D+00 E=-1.309844D-02 MO Center= -4.4D-02, 2.9D-01, 3.8D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 -0.618561 9 C pz 220 0.595393 8 C pz 162 -0.480295 6 C pz 216 0.356299 8 C pz 158 -0.335161 6 C pz 190 0.336272 7 C py 218 -0.302039 8 C px 304 -0.302688 12 H s 294 0.295292 11 H s 133 0.275541 5 C pz Vector 71 Occ=0.000000D+00 E=-9.040742D-03 MO Center= 7.5D-01, 5.2D-02, -1.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 2.503899 16 C s 546 -1.338224 21 H s 131 -1.092887 5 C px 294 -1.033703 11 H s 190 1.023735 7 C py 556 -0.999821 22 H s 218 -0.956576 8 C px 247 0.943134 9 C px 191 0.920348 7 C pz 304 -0.920080 12 H s Vector 72 Occ=0.000000D+00 E= 4.211636D-03 MO Center= 8.5D-01, -1.0D+00, 1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 2.783421 5 C px 546 2.686430 21 H s 102 -2.067139 4 C px 247 1.986968 9 C px 218 -1.531936 8 C px 469 -1.052462 18 N s 566 -0.948149 23 H s 160 -0.934377 6 C px 189 0.923471 7 C px 276 -0.919289 10 C px Vector 73 Occ=0.000000D+00 E= 7.057889D-03 MO Center= 9.2D-01, -1.2D-01, 6.5D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 3.011335 16 C s 248 2.733216 9 C py 275 -2.265223 10 C s 190 1.828125 7 C py 304 1.694236 12 H s 294 1.576737 11 H s 191 1.433504 7 C pz 103 -1.422297 4 C py 219 -1.376463 8 C py 576 -1.320734 24 H s Vector 74 Occ=0.000000D+00 E= 1.398083D-02 MO Center= 9.3D-03, 2.1D-01, -5.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 4.904826 16 C s 546 3.776920 21 H s 131 3.537535 5 C px 160 -1.910375 6 C px 188 -1.646926 7 C s 218 -1.628245 8 C px 189 1.535299 7 C px 324 1.421646 13 N s 566 -1.344064 23 H s 217 -1.287729 8 C s Vector 75 Occ=0.000000D+00 E= 1.684888D-02 MO Center= 4.1D-01, 3.4D-01, 3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 6.547712 16 C s 190 -3.250208 7 C py 324 -2.447606 13 N s 294 1.853630 11 H s 586 1.837687 25 H s 220 1.538024 8 C pz 218 1.470078 8 C px 546 -1.461533 21 H s 188 -1.433410 7 C s 304 -1.420312 12 H s Vector 76 Occ=0.000000D+00 E= 3.169201D-02 MO Center= 8.8D-01, 4.8D-01, -2.6D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 4.031487 8 C px 324 -3.941085 13 N s 576 -3.203562 24 H s 411 2.669734 16 C s 546 2.171457 21 H s 248 -1.700907 9 C py 189 -1.543158 7 C px 326 1.346627 13 N py 131 1.305063 5 C px 566 1.306207 23 H s Vector 77 Occ=0.000000D+00 E= 3.539489D-02 MO Center= 7.4D-01, -2.8D-02, -9.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 5.129074 16 C s 469 3.013276 18 N s 556 -2.976517 22 H s 304 2.627364 12 H s 188 -2.287924 7 C s 161 -2.154134 6 C py 566 1.923150 23 H s 294 -1.853347 11 H s 43 1.617671 2 N s 275 -1.511742 10 C s Vector 78 Occ=0.000000D+00 E= 3.716907D-02 MO Center= 1.1D+00, 1.2D-01, -2.8D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 9.931061 16 C s 190 -5.480933 7 C py 566 -2.969939 23 H s 294 -2.701643 11 H s 248 -2.563259 9 C py 414 2.549086 16 C pz 160 -2.088379 6 C px 304 2.095002 12 H s 188 -2.011194 7 C s 556 2.018736 22 H s Vector 79 Occ=0.000000D+00 E= 3.996913D-02 MO Center= 1.9D-01, -3.8D-01, -8.8D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 4.861054 4 C py 161 4.341332 6 C py 43 2.908719 2 N s 102 2.895639 4 C px 469 -2.460702 18 N s 411 -2.405201 16 C s 219 2.249142 8 C py 247 -2.232939 9 C px 218 2.179726 8 C px 566 -2.018052 23 H s Vector 80 Occ=0.000000D+00 E= 4.860699D-02 MO Center= -5.0D-01, -6.7D-01, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 469 3.293742 18 N s 43 2.849416 2 N s 190 2.773695 7 C py 324 2.619452 13 N s 411 -2.347052 16 C s 191 2.173157 7 C pz 546 1.998935 21 H s 304 1.661369 12 H s 161 -1.517112 6 C py 248 1.509388 9 C py Vector 81 Occ=0.000000D+00 E= 5.987752D-02 MO Center= 1.2D-01, 1.1D+00, -1.4D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 469 -5.916199 18 N s 161 5.624550 6 C py 411 -4.900187 16 C s 576 -4.731080 24 H s 191 -2.583857 7 C pz 103 2.552049 4 C py 566 2.529111 23 H s 413 2.516289 16 C py 188 2.056495 7 C s 248 1.993560 9 C py Vector 82 Occ=0.000000D+00 E= 6.744933D-02 MO Center= 2.4D-03, 1.4D+00, -8.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 7.913023 16 C s 191 4.847087 7 C pz 324 4.078062 13 N s 556 -3.429003 22 H s 219 -3.309250 8 C py 160 -3.218686 6 C px 218 -3.014318 8 C px 413 -2.930265 16 C py 566 2.907578 23 H s 188 -2.330182 7 C s Vector 83 Occ=0.000000D+00 E= 7.214790D-02 MO Center= 7.4D-01, 4.9D-01, -6.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 6.458457 16 C s 190 -4.309416 7 C py 160 -3.421532 6 C px 189 3.424745 7 C px 412 -2.985866 16 C px 191 2.508316 7 C pz 188 -2.407474 7 C s 576 -2.352518 24 H s 470 1.998951 18 N px 324 1.969210 13 N s Vector 84 Occ=0.000000D+00 E= 7.335530D-02 MO Center= -7.6D-02, 1.3D-01, -4.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 6.483385 16 C s 43 -4.467961 2 N s 218 -3.925255 8 C px 191 3.893137 7 C pz 131 3.403256 5 C px 556 -3.369034 22 H s 469 -2.961566 18 N s 546 2.898672 21 H s 219 -2.882362 8 C py 247 2.829295 9 C px Vector 85 Occ=0.000000D+00 E= 7.744754D-02 MO Center= -4.7D-01, -2.4D-01, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 8.543088 16 C s 469 7.659455 18 N s 161 -5.329291 6 C py 188 -4.819336 7 C s 159 -3.426661 6 C s 217 -2.782084 8 C s 414 2.783271 16 C pz 101 -2.703455 4 C s 246 -2.635652 9 C s 546 2.535854 21 H s Vector 86 Occ=0.000000D+00 E= 7.986060D-02 MO Center= 8.8D-01, 1.1D-01, 4.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 7.058291 13 N s 411 6.707606 16 C s 218 -5.910806 8 C px 219 -5.515659 8 C py 103 -3.839876 4 C py 304 -3.511099 12 H s 220 -3.349509 8 C pz 382 -3.252900 15 O s 546 -3.098498 21 H s 249 2.955977 9 C pz Vector 87 Occ=0.000000D+00 E= 9.170411D-02 MO Center= -2.3D-01, -1.0D-01, -3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 6.815719 16 C s 43 5.404596 2 N s 191 4.835955 7 C pz 248 2.972122 9 C py 190 2.692803 7 C py 72 -2.620901 3 O s 103 2.536227 4 C py 219 -2.519108 8 C py 131 -2.358592 5 C px 220 -2.271094 8 C pz Vector 88 Occ=0.000000D+00 E= 9.372393D-02 MO Center= -1.9D-01, -2.1D-02, -3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 4.845444 16 C s 131 4.608506 5 C px 191 4.107126 7 C pz 546 3.972491 21 H s 43 3.796685 2 N s 469 3.260038 18 N s 219 -3.207599 8 C py 247 2.825283 9 C px 249 2.578203 9 C pz 162 -2.542738 6 C pz Vector 89 Occ=0.000000D+00 E= 9.968521D-02 MO Center= 5.7D-01, -7.0D-01, 5.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 3.251095 16 C s 247 3.201282 9 C px 218 -2.917385 8 C px 469 -2.680734 18 N s 43 2.563126 2 N s 546 -2.538993 21 H s 102 -1.868589 4 C px 72 -1.828088 3 O s 276 -1.749254 10 C px 576 -1.726667 24 H s Vector 90 Occ=0.000000D+00 E= 1.028572D-01 MO Center= 3.0D-01, -4.3D-01, 1.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 10.204737 16 C s 189 -8.101055 7 C px 218 7.646202 8 C px 324 -4.991720 13 N s 102 4.425235 4 C px 469 -3.890542 18 N s 247 -3.684264 9 C px 103 3.503222 4 C py 43 3.242089 2 N s 132 -2.994490 5 C py Vector 91 Occ=0.000000D+00 E= 1.104347D-01 MO Center= 3.4D-01, 6.5D-01, 2.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 -8.046752 16 C s 190 7.912016 7 C py 191 -5.213750 7 C pz 248 4.092187 9 C py 188 3.362302 7 C s 220 3.336039 8 C pz 103 -2.889146 4 C py 294 -2.902777 11 H s 412 2.820733 16 C px 249 -2.763562 9 C pz Vector 92 Occ=0.000000D+00 E= 1.154794D-01 MO Center= 1.1D+00, -1.5D+00, 2.9D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 12.141216 16 C s 275 -4.714021 10 C s 188 -4.380035 7 C s 191 4.288486 7 C pz 304 3.974391 12 H s 277 3.526427 10 C py 217 -3.488297 8 C s 160 -3.404578 6 C px 294 2.967742 11 H s 469 -2.819158 18 N s Vector 93 Occ=0.000000D+00 E= 1.194267D-01 MO Center= 4.4D-02, -5.2D-01, -2.2D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 9.679793 16 C s 469 7.784617 18 N s 191 6.018035 7 C pz 527 -4.551969 20 O s 324 -4.493902 13 N s 161 -4.144966 6 C py 131 -3.987582 5 C px 546 -3.771796 21 H s 102 3.682117 4 C px 218 3.279811 8 C px Vector 94 Occ=0.000000D+00 E= 1.209102D-01 MO Center= -4.8D-01, -4.6D-01, -3.5D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 4.648992 16 C s 218 4.441685 8 C px 14 4.184149 1 O s 43 -4.003745 2 N s 248 3.999475 9 C py 275 -3.798071 10 C s 247 -3.761215 9 C px 103 -3.331645 4 C py 189 -3.327480 7 C px 294 3.338232 11 H s Vector 95 Occ=0.000000D+00 E= 1.267754D-01 MO Center= -2.4D-01, -1.1D-01, -3.0D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 -11.661069 16 C s 190 10.611819 7 C py 248 8.258305 9 C py 43 -8.202426 2 N s 103 -6.159532 4 C py 469 4.879322 18 N s 131 -4.842757 5 C px 160 4.407941 6 C px 217 4.381622 8 C s 304 4.284384 12 H s Vector 96 Occ=0.000000D+00 E= 1.300956D-01 MO Center= 1.5D-01, 2.5D-01, 1.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 -5.010494 16 C s 219 4.833397 8 C py 190 4.441214 7 C py 131 -4.123509 5 C px 160 3.981785 6 C px 220 -3.907225 8 C pz 102 3.692976 4 C px 576 -3.629596 24 H s 247 -3.413892 9 C px 277 3.430838 10 C py Vector 97 Occ=0.000000D+00 E= 1.314721D-01 MO Center= 2.2D-02, -2.7D-01, 5.3D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.419295 2 N s 191 -5.532956 7 C pz 72 -3.923633 3 O s 247 3.851933 9 C px 576 -3.867415 24 H s 469 -3.802027 18 N s 162 3.611406 6 C pz 411 -3.525424 16 C s 382 -3.264366 15 O s 104 3.226002 4 C pz Vector 98 Occ=0.000000D+00 E= 1.382656D-01 MO Center= 9.4D-01, 3.8D-01, -5.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 7.119042 13 N s 218 -5.837834 8 C px 566 -4.745263 23 H s 382 -4.584151 15 O s 189 4.120128 7 C px 43 -4.004010 2 N s 191 -3.551832 7 C pz 469 -3.313765 18 N s 102 -3.117830 4 C px 527 2.875149 20 O s Vector 99 Occ=0.000000D+00 E= 1.393732D-01 MO Center= 3.9D-01, 5.3D-01, -2.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 24.758550 16 C s 188 -9.104135 7 C s 190 -8.895639 7 C py 217 -5.208954 8 C s 278 4.722916 10 C pz 556 -4.707706 22 H s 160 -4.661858 6 C px 191 4.556268 7 C pz 219 -4.397661 8 C py 249 -4.411865 9 C pz Vector 100 Occ=0.000000D+00 E= 1.450144D-01 MO Center= 5.1D-01, 1.1D-01, 4.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 -11.311287 16 C s 324 11.202206 13 N s 190 6.645669 7 C py 43 5.503933 2 N s 218 -5.355744 8 C px 576 4.352606 24 H s 275 3.321540 10 C s 160 3.200187 6 C px 294 -3.163371 11 H s 353 -2.983170 14 O s Vector 101 Occ=0.000000D+00 E= 1.468610D-01 MO Center= -1.6D-01, -3.8D-01, -3.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 19.760916 16 C s 191 12.728452 7 C pz 43 -9.536071 2 N s 219 -8.005911 8 C py 220 -7.020472 8 C pz 103 -6.632368 4 C py 131 6.269380 5 C px 188 -5.920715 7 C s 546 4.719389 21 H s 162 -4.598240 6 C pz Vector 102 Occ=0.000000D+00 E= 1.529933D-01 MO Center= 5.4D-01, 7.6D-01, -7.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 469 9.570642 18 N s 324 9.149036 13 N s 161 -7.787243 6 C py 190 6.968445 7 C py 556 -6.573990 22 H s 43 5.967328 2 N s 218 -5.756451 8 C px 566 4.748235 23 H s 162 4.286246 6 C pz 219 -4.148381 8 C py Vector 103 Occ=0.000000D+00 E= 1.538149D-01 MO Center= -9.1D-01, -5.7D-01, -4.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 7.760173 5 C px 546 7.414406 21 H s 43 -5.951879 2 N s 14 5.844391 1 O s 218 -5.333418 8 C px 44 4.429264 2 N px 102 -4.418305 4 C px 527 3.948016 20 O s 247 3.827837 9 C px 304 -3.754065 12 H s Vector 104 Occ=0.000000D+00 E= 1.590036D-01 MO Center= 1.9D-01, 1.1D-01, -1.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 18.247545 16 C s 190 -13.491893 7 C py 248 -8.913562 9 C py 469 8.638490 18 N s 188 -6.359923 7 C s 102 5.529993 4 C px 414 5.441358 16 C pz 218 5.382316 8 C px 247 -5.188020 9 C px 324 -4.622620 13 N s Vector 105 Occ=0.000000D+00 E= 1.633504D-01 MO Center= 2.6D-01, 5.5D-01, -1.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 25.772982 16 C s 190 -12.335064 7 C py 189 -11.642975 7 C px 188 -8.025357 7 C s 414 7.631623 16 C pz 248 -6.904177 9 C py 191 6.696587 7 C pz 132 -6.245737 5 C py 249 -6.014500 9 C pz 218 4.779783 8 C px Vector 106 Occ=0.000000D+00 E= 1.660259D-01 MO Center= 5.7D-02, -1.0D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 14.591168 16 C s 43 7.839897 2 N s 103 7.392181 4 C py 191 7.384675 7 C pz 249 4.773354 9 C pz 132 -4.299593 5 C py 162 -4.121389 6 C pz 188 -3.849702 7 C s 104 -3.825597 4 C pz 101 -3.791786 4 C s Vector 107 Occ=0.000000D+00 E= 1.674779D-01 MO Center= 8.9D-01, 9.2D-01, -5.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 13.633406 13 N s 411 12.257728 16 C s 248 -8.828358 9 C py 218 -8.217606 8 C px 43 7.331756 2 N s 103 6.815494 4 C py 566 -6.043619 23 H s 576 5.586001 24 H s 161 5.543665 6 C py 217 -5.435532 8 C s Vector 108 Occ=0.000000D+00 E= 1.710884D-01 MO Center= 2.7D-01, 2.2D-01, -1.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 18.970232 16 C s 189 -8.854783 7 C px 190 -7.368776 7 C py 188 -6.646064 7 C s 161 -6.484271 6 C py 414 6.210759 16 C pz 102 5.389609 4 C px 131 -5.251850 5 C px 218 5.078500 8 C px 219 -4.816788 8 C py Vector 109 Occ=0.000000D+00 E= 1.737890D-01 MO Center= -1.4D-01, 5.3D-01, -4.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 15.205682 16 C s 219 -7.578058 8 C py 160 -7.481862 6 C px 43 -6.975923 2 N s 103 -6.594963 4 C py 324 -6.587702 13 N s 161 -6.211284 6 C py 413 -5.361117 16 C py 353 4.268472 14 O s 188 -4.158137 7 C s Vector 110 Occ=0.000000D+00 E= 1.815352D-01 MO Center= -6.6D-01, 7.0D-01, -6.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 15.669723 8 C px 469 12.925346 18 N s 324 -11.739293 13 N s 102 11.112024 4 C px 43 9.361027 2 N s 161 -8.874916 6 C py 247 -7.947749 9 C px 498 -7.313793 19 O s 160 6.071616 6 C px 382 5.980046 15 O s Vector 111 Occ=0.000000D+00 E= 1.826726D-01 MO Center= 1.9D-01, 4.7D-01, -1.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 12.806801 16 C s 191 12.382644 7 C pz 324 11.049747 13 N s 218 -10.882781 8 C px 220 -9.574688 8 C pz 162 -8.737076 6 C pz 382 -8.157550 15 O s 190 -8.063016 7 C py 326 7.392873 13 N py 247 5.940179 9 C px Vector 112 Occ=0.000000D+00 E= 1.885977D-01 MO Center= 3.3D-01, 7.8D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 -11.719861 16 C s 189 11.389747 7 C px 218 -10.705277 8 C px 324 7.865973 13 N s 190 7.803919 7 C py 162 7.237927 6 C pz 191 -6.941935 7 C pz 469 -5.280745 18 N s 161 5.128718 6 C py 133 -4.989898 5 C pz Vector 113 Occ=0.000000D+00 E= 1.899737D-01 MO Center= -3.7D-01, 7.0D-01, -1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 8.546157 16 C s 43 -6.363236 2 N s 469 -5.953273 18 N s 190 -5.690577 7 C py 189 -4.914781 7 C px 132 -4.076758 5 C py 566 4.088635 23 H s 161 4.062269 6 C py 131 -4.009447 5 C px 412 -4.018447 16 C px Vector 114 Occ=0.000000D+00 E= 1.978738D-01 MO Center= -6.9D-01, -6.5D-01, -1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.247564 2 N s 103 18.012063 4 C py 161 15.142936 6 C py 469 -14.393150 18 N s 132 -9.051528 5 C py 160 -6.648130 6 C px 102 6.243262 4 C px 498 5.713870 19 O s 72 -5.148870 3 O s 247 -4.489267 9 C px Vector 115 Occ=0.000000D+00 E= 2.016979D-01 MO Center= 8.5D-02, -3.6D-01, -1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 -11.261506 13 N s 103 10.956993 4 C py 43 8.253977 2 N s 72 -7.928073 3 O s 132 -7.083412 5 C py 44 6.093350 2 N px 218 5.800893 8 C px 45 -5.677328 2 N py 353 5.675105 14 O s 161 5.313065 6 C py Vector 116 Occ=0.000000D+00 E= 2.078669D-01 MO Center= -7.4D-01, 2.1D-01, -4.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 469 22.476125 18 N s 218 -13.990971 8 C px 161 -13.637951 6 C py 247 13.117786 9 C px 102 -10.879176 4 C px 324 10.781930 13 N s 411 8.068658 16 C s 326 7.583095 13 N py 527 -7.187562 20 O s 219 -6.969014 8 C py Vector 117 Occ=0.000000D+00 E= 2.151034D-01 MO Center= 6.5D-01, 4.9D-01, -3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 12.891542 16 C s 219 -8.860181 8 C py 248 5.882010 9 C py 412 -5.865819 16 C px 160 -5.689743 6 C px 188 -5.352723 7 C s 275 -4.903003 10 C s 249 -4.569506 9 C pz 161 -4.294188 6 C py 189 4.308241 7 C px Vector 118 Occ=0.000000D+00 E= 2.174693D-01 MO Center= 3.6D-01, 1.4D-01, -3.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 12.577630 13 N s 218 -9.578055 8 C px 161 -7.596206 6 C py 189 6.990453 7 C px 191 6.733107 7 C pz 132 6.680491 5 C py 103 -6.350224 4 C py 219 -6.036998 8 C py 470 5.098809 18 N px 469 4.979294 18 N s Vector 119 Occ=0.000000D+00 E= 2.210176D-01 MO Center= 2.0D-01, 7.7D-02, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 11.253069 8 C px 324 -10.692165 13 N s 160 7.023533 6 C px 189 -5.932507 7 C px 104 5.685513 4 C pz 411 -5.454151 16 C s 219 4.930870 8 C py 249 -4.615766 9 C pz 382 4.490022 15 O s 469 4.309408 18 N s Vector 120 Occ=0.000000D+00 E= 2.270561D-01 MO Center= 3.1D-01, 3.0D-01, 8.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 13.561622 16 C s 324 12.613482 13 N s 191 9.453008 7 C pz 218 -7.813524 8 C px 43 7.219155 2 N s 469 6.914802 18 N s 217 -6.557462 8 C s 188 -6.299280 7 C s 353 -6.142081 14 O s 326 -5.945138 13 N py Vector 121 Occ=0.000000D+00 E= 2.304454D-01 MO Center= 5.8D-02, 2.2D-01, 1.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 469 -11.850035 18 N s 161 11.434866 6 C py 103 11.185775 4 C py 411 -10.923225 16 C s 219 7.501129 8 C py 326 -6.886534 13 N py 191 -6.219756 7 C pz 43 5.889392 2 N s 353 -5.673784 14 O s 190 -4.798943 7 C py Vector 122 Occ=0.000000D+00 E= 2.341336D-01 MO Center= -1.2D-01, -2.5D-02, 2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 469 11.572776 18 N s 43 -6.717155 2 N s 324 -6.488210 13 N s 103 -5.375671 4 C py 190 -4.971450 7 C py 219 -4.302583 8 C py 14 4.260184 1 O s 220 -4.094040 8 C pz 44 4.016762 2 N px 161 -3.828741 6 C py Vector 123 Occ=0.000000D+00 E= 2.385268D-01 MO Center= -4.2D-01, 5.2D-01, -9.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 12.869220 7 C py 218 7.761795 8 C px 161 -7.698588 6 C py 219 -6.873936 8 C py 102 6.072869 4 C px 220 5.856094 8 C pz 248 5.656155 9 C py 43 5.618543 2 N s 469 5.038758 18 N s 189 -4.525939 7 C px Vector 124 Occ=0.000000D+00 E= 2.418590D-01 MO Center= -1.8D-01, -7.3D-01, 2.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 469 8.239445 18 N s 43 7.875101 2 N s 220 -6.871722 8 C pz 249 5.268432 9 C pz 191 4.357366 7 C pz 103 3.790484 4 C py 218 3.772966 8 C px 219 -3.426642 8 C py 188 -3.070947 7 C s 546 2.734295 21 H s Vector 125 Occ=0.000000D+00 E= 2.441402D-01 MO Center= 6.8D-02, 2.1D-01, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 24.155735 16 C s 248 -12.981317 9 C py 218 10.248907 8 C px 190 -9.798215 7 C py 188 -9.264918 7 C s 191 8.342569 7 C pz 161 -7.657830 6 C py 469 7.481048 18 N s 247 -7.119860 9 C px 102 6.635872 4 C px Vector 126 Occ=0.000000D+00 E= 2.541428D-01 MO Center= 5.5D-01, 1.1D-01, 2.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 23.777898 13 N s 218 -16.959581 8 C px 411 16.488683 16 C s 188 -8.678604 7 C s 382 -8.568704 15 O s 191 8.376947 7 C pz 219 -8.182666 8 C py 101 -8.003597 4 C s 43 7.190188 2 N s 217 -7.074749 8 C s Vector 127 Occ=0.000000D+00 E= 2.549295D-01 MO Center= -6.1D-01, -3.9D-01, 9.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.553059 5 C py 103 -7.147969 4 C py 220 -6.946940 8 C pz 161 -5.763492 6 C py 471 5.519015 18 N py 131 -5.451823 5 C px 498 -4.875259 19 O s 470 4.574667 18 N px 527 4.208289 20 O s 191 4.144362 7 C pz Vector 128 Occ=0.000000D+00 E= 2.648129D-01 MO Center= 4.7D-01, -7.1D-01, 1.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 9.209793 16 C s 218 7.420756 8 C px 190 -6.634763 7 C py 247 -6.624812 9 C px 161 -6.007087 6 C py 325 -5.779954 13 N px 189 -5.054450 7 C px 275 -4.723707 10 C s 248 -4.641142 9 C py 102 4.578643 4 C px Vector 129 Occ=0.000000D+00 E= 2.664006D-01 MO Center= -5.1D-01, 3.9D-01, 3.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 9.697822 13 N s 248 -7.439519 9 C py 161 -7.054218 6 C py 469 6.903997 18 N s 191 -5.439883 7 C pz 217 -5.261967 8 C s 43 4.663508 2 N s 188 -4.093382 7 C s 246 -3.806088 9 C s 101 -3.775676 4 C s Vector 130 Occ=0.000000D+00 E= 2.707215D-01 MO Center= -7.8D-02, 5.3D-01, 4.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 18.199791 7 C py 411 -13.608197 16 C s 469 -13.037143 18 N s 43 -11.719389 2 N s 248 10.936414 9 C py 189 -9.896288 7 C px 188 9.319137 7 C s 217 9.124679 8 C s 218 9.115532 8 C px 101 8.773300 4 C s Vector 131 Occ=0.000000D+00 E= 2.816631D-01 MO Center= 1.5D-01, 2.7D-01, -1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 23.374053 16 C s 190 -9.055464 7 C py 161 -8.440598 6 C py 188 -8.141880 7 C s 191 7.929557 7 C pz 132 6.246240 5 C py 470 5.950950 18 N px 248 -5.825876 9 C py 160 -5.462821 6 C px 471 5.435839 18 N py Vector 132 Occ=0.000000D+00 E= 2.844659D-01 MO Center= -2.5D-01, -6.1D-01, -2.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 17.905986 16 C s 324 -9.007882 13 N s 161 -8.792522 6 C py 191 7.675318 7 C pz 44 -7.299258 2 N px 72 5.809476 3 O s 14 -5.313600 1 O s 469 4.984516 18 N s 131 -4.924451 5 C px 45 4.691732 2 N py Vector 133 Occ=0.000000D+00 E= 2.888602D-01 MO Center= -2.4D-01, -8.5D-01, -5.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 12.188929 5 C px 247 11.914751 9 C px 218 -10.832738 8 C px 102 -9.693886 4 C px 43 9.113828 2 N s 324 8.605845 13 N s 546 7.595955 21 H s 275 7.462192 10 C s 217 -6.467968 8 C s 103 6.111436 4 C py Vector 134 Occ=0.000000D+00 E= 2.928933D-01 MO Center= 2.3D-01, -5.1D-01, 7.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 13.164933 16 C s 43 6.940841 2 N s 191 6.248143 7 C pz 469 6.094533 18 N s 190 -5.571202 7 C py 246 -5.512816 9 C s 248 -5.417753 9 C py 101 -4.734903 4 C s 217 -4.644089 8 C s 326 -4.623925 13 N py Vector 135 Occ=0.000000D+00 E= 2.981246D-01 MO Center= 4.7D-01, 1.9D-01, 6.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 11.078057 8 C px 324 -10.090166 13 N s 326 -8.718829 13 N py 411 -8.524918 16 C s 382 6.730818 15 O s 161 -5.757357 6 C py 132 5.467405 5 C py 219 5.352389 8 C py 103 -4.738561 4 C py 160 4.574758 6 C px Vector 136 Occ=0.000000D+00 E= 2.987232D-01 MO Center= 5.1D-01, -9.7D-02, -2.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 15.972031 16 C s 191 13.178686 7 C pz 220 -10.443430 8 C pz 132 -9.026304 5 C py 189 -8.672708 7 C px 190 -8.159048 7 C py 249 6.931088 9 C pz 218 6.590616 8 C px 103 6.203841 4 C py 184 -5.806633 7 C s Vector 137 Occ=0.000000D+00 E= 3.013241D-01 MO Center= -5.3D-02, -8.6D-01, 2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 9.616774 7 C py 411 -8.098660 16 C s 248 6.287848 9 C py 131 6.123120 5 C px 161 -6.133711 6 C py 132 5.301429 5 C py 43 -4.995948 2 N s 247 -5.015968 9 C px 546 4.829912 21 H s 275 -4.560466 10 C s Vector 138 Occ=0.000000D+00 E= 3.065101D-01 MO Center= 5.0D-01, 7.1D-01, -1.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 25.535184 16 C s 218 -14.555646 8 C px 191 11.055963 7 C pz 190 -10.942567 7 C py 326 9.225753 13 N py 188 -7.785044 7 C s 382 -7.605606 15 O s 324 7.218317 13 N s 247 6.650336 9 C px 220 -6.402864 8 C pz Vector 139 Occ=0.000000D+00 E= 3.086754D-01 MO Center= -3.6D-01, 5.6D-01, 3.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 9.880193 13 N py 247 9.101809 9 C px 411 -8.394159 16 C s 190 6.914650 7 C py 161 -6.155480 6 C py 275 6.008411 10 C s 191 -5.578019 7 C pz 324 -5.345193 13 N s 162 5.048047 6 C pz 469 3.913043 18 N s Vector 140 Occ=0.000000D+00 E= 3.132238D-01 MO Center= 1.0D+00, 9.3D-02, -1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 22.002393 16 C s 191 15.241038 7 C pz 220 -10.930149 8 C pz 190 -10.778509 7 C py 219 -9.912667 8 C py 188 -9.401068 7 C s 161 -8.420403 6 C py 162 -8.078010 6 C pz 326 7.985343 13 N py 470 7.702864 18 N px Vector 141 Occ=0.000000D+00 E= 3.194007D-01 MO Center= -2.3D-01, -7.7D-02, 1.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 13.568059 8 C px 326 -12.803433 13 N py 247 -12.724966 9 C px 248 -12.610125 9 C py 219 12.002132 8 C py 102 9.908917 4 C px 103 8.955040 4 C py 44 -8.638802 2 N px 162 8.257010 6 C pz 382 7.643364 15 O s Vector 142 Occ=0.000000D+00 E= 3.218747D-01 MO Center= 2.9D-01, -6.3D-01, -2.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 23.107775 16 C s 275 -10.513272 10 C s 247 -9.406016 9 C px 102 8.319335 4 C px 188 -8.166823 7 C s 189 -7.007931 7 C px 191 6.952309 7 C pz 218 6.924102 8 C px 159 -6.715610 6 C s 469 6.603922 18 N s Vector 143 Occ=0.000000D+00 E= 3.263532D-01 MO Center= 4.9D-02, -4.7D-01, -1.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 12.293340 16 C s 247 8.064802 9 C px 102 -7.461503 4 C px 44 6.941641 2 N px 191 -5.628524 7 C pz 218 -4.463005 8 C px 14 4.326661 1 O s 131 4.102684 5 C px 162 4.025747 6 C pz 190 3.975433 7 C py Vector 144 Occ=0.000000D+00 E= 3.284446D-01 MO Center= -5.1D-01, 1.1D-01, 7.2D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 16.742926 16 C s 248 -9.703592 9 C py 324 9.505999 13 N s 191 9.291473 7 C pz 249 -7.868742 9 C pz 104 7.145790 4 C pz 132 -7.049106 5 C py 162 -6.823510 6 C pz 278 6.424348 10 C pz 161 5.716409 6 C py Vector 145 Occ=0.000000D+00 E= 3.319511D-01 MO Center= -3.5D-01, -6.5D-01, 3.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 10.887452 7 C px 161 10.492730 6 C py 104 -8.913883 4 C pz 249 8.685040 9 C pz 132 -8.616257 5 C py 103 7.830338 4 C py 278 -7.684711 10 C pz 294 6.108599 11 H s 190 -6.061941 7 C py 469 5.566647 18 N s Vector 146 Occ=0.000000D+00 E= 3.329336D-01 MO Center= 6.5D-01, -7.0D-01, -4.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 27.722013 16 C s 219 -11.276282 8 C py 191 11.212688 7 C pz 102 -11.123232 4 C px 247 10.912015 9 C px 248 10.827722 9 C py 44 10.584316 2 N px 190 -10.390380 7 C py 160 -10.090376 6 C px 188 -9.275242 7 C s Vector 147 Occ=0.000000D+00 E= 3.359586D-01 MO Center= -2.1D-01, -7.1D-01, -4.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 15.463170 16 C s 189 -12.659154 7 C px 191 9.364042 7 C pz 132 -8.525971 5 C py 103 7.334025 4 C py 43 -7.022917 2 N s 219 -6.609181 8 C py 218 6.508428 8 C px 45 -5.871315 2 N py 247 -5.362331 9 C px Vector 148 Occ=0.000000D+00 E= 3.442634D-01 MO Center= -8.5D-01, 6.0D-01, -7.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 -12.257050 7 C px 161 -11.719512 6 C py 132 11.194970 5 C py 411 8.163078 16 C s 162 -7.623445 6 C pz 103 -7.514938 4 C py 44 -7.345049 2 N px 160 7.224226 6 C px 104 -6.807472 4 C pz 471 6.426875 18 N py Vector 149 Occ=0.000000D+00 E= 3.453189D-01 MO Center= -4.2D-01, 3.3D-01, 2.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 8.325427 8 C py 161 7.937686 6 C py 103 7.715881 4 C py 248 -7.621939 9 C py 275 6.883027 10 C s 97 6.622172 4 C s 188 5.951241 7 C s 411 -5.693349 16 C s 132 -4.971731 5 C py 102 4.664831 4 C px Vector 150 Occ=0.000000D+00 E= 3.551032D-01 MO Center= 3.7D-01, -4.5D-01, -2.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 15.893844 13 N s 248 -12.145930 9 C py 411 10.741522 16 C s 218 -9.641230 8 C px 44 -8.195914 2 N px 161 -7.758120 6 C py 469 7.690209 18 N s 190 -7.560128 7 C py 132 6.492706 5 C py 217 -6.011075 8 C s Vector 151 Occ=0.000000D+00 E= 3.582781D-01 MO Center= 4.8D-01, 6.4D-01, 3.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 10.573523 16 C s 189 -9.094277 7 C px 190 -8.624712 7 C py 161 6.985468 6 C py 162 -6.872810 6 C pz 218 5.255449 8 C px 469 -4.950265 18 N s 184 4.647978 7 C s 278 -4.638139 10 C pz 470 4.431809 18 N px Vector 152 Occ=0.000000D+00 E= 3.625030D-01 MO Center= 8.1D-01, 7.1D-01, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 18.597722 16 C s 218 -10.951222 8 C px 325 10.976318 13 N px 43 8.898820 2 N s 219 -7.048106 8 C py 190 -6.050502 7 C py 213 6.036640 8 C s 248 5.905751 9 C py 382 -5.822391 15 O s 191 -5.027652 7 C pz Vector 153 Occ=0.000000D+00 E= 3.715910D-01 MO Center= -6.2D-01, 1.3D+00, -3.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 17.472440 7 C py 411 -16.980966 16 C s 132 16.543937 5 C py 248 16.220382 9 C py 469 -12.487910 18 N s 103 -9.575470 4 C py 219 -8.697387 8 C py 527 8.411602 20 O s 471 8.212391 18 N py 470 8.035779 18 N px Vector 154 Occ=0.000000D+00 E= 3.739204D-01 MO Center= -4.7D-02, 9.2D-01, 5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 13.960091 16 C s 469 -13.201118 18 N s 190 -11.421174 7 C py 498 6.455487 19 O s 191 6.413712 7 C pz 527 6.039373 20 O s 471 -5.761481 18 N py 275 -5.537183 10 C s 155 -5.397895 6 C s 72 5.155352 3 O s Vector 155 Occ=0.000000D+00 E= 3.798648D-01 MO Center= -2.5D-01, 4.4D-01, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 469 21.860420 18 N s 191 19.350675 7 C pz 43 16.322364 2 N s 411 10.041298 16 C s 188 -9.876395 7 C s 324 9.611597 13 N s 103 9.340970 4 C py 498 -8.988077 19 O s 161 -8.071237 6 C py 220 -7.862585 8 C pz Vector 156 Occ=0.000000D+00 E= 3.865496D-01 MO Center= 9.9D-01, 1.0D-01, 6.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 13.296311 13 N py 219 -10.237818 8 C py 189 -8.643132 7 C px 411 8.528223 16 C s 188 -7.949567 7 C s 353 7.409902 14 O s 469 7.334574 18 N s 440 6.869969 17 O s 248 6.622379 9 C py 275 -5.607531 10 C s Vector 157 Occ=0.000000D+00 E= 3.990974D-01 MO Center= 1.5D-01, 1.0D+00, 5.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.699892 2 N s 469 -11.549552 18 N s 411 10.464555 16 C s 324 -10.289870 13 N s 440 -9.508323 17 O s 219 8.877296 8 C py 248 -7.867238 9 C py 191 6.975502 7 C pz 213 -6.563865 8 C s 190 -6.487261 7 C py Vector 158 Occ=0.000000D+00 E= 4.001990D-01 MO Center= -9.2D-03, -1.7D+00, -1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.301508 2 N s 218 14.877804 8 C px 14 -11.692660 1 O s 248 -10.884027 9 C py 103 9.722902 4 C py 325 -9.369185 13 N px 271 9.015759 10 C s 324 -8.210903 13 N s 72 -7.751157 3 O s 382 6.024413 15 O s Vector 159 Occ=0.000000D+00 E= 4.044287D-01 MO Center= -7.6D-01, -3.1D-01, -2.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.649641 2 N s 411 19.238746 16 C s 324 17.037705 13 N s 190 -16.805577 7 C py 103 15.590902 4 C py 161 12.588173 6 C py 218 -10.632132 8 C px 72 -10.364372 3 O s 248 -10.000484 9 C py 132 -9.947496 5 C py Vector 160 Occ=0.000000D+00 E= 4.163813D-01 MO Center= -8.0D-01, 4.2D-01, -1.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 469 29.438803 18 N s 324 -16.391490 13 N s 411 14.314892 16 C s 190 -14.211600 7 C py 498 -11.322268 19 O s 527 -10.034110 20 O s 103 -9.731894 4 C py 161 -9.189418 6 C py 382 6.290714 15 O s 353 5.601163 14 O s Vector 161 Occ=0.000000D+00 E= 4.266758D-01 MO Center= 3.8D-01, 6.4D-01, 5.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 19.811048 13 N s 218 -17.878325 8 C px 43 -17.145864 2 N s 440 -16.884295 17 O s 161 10.727405 6 C py 325 9.617125 13 N px 382 -9.658750 15 O s 411 -9.636370 16 C s 191 9.159538 7 C pz 469 -9.047371 18 N s Vector 162 Occ=0.000000D+00 E= 4.332205D-01 MO Center= 1.0D+00, -3.1D-02, 5.1D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 26.071494 13 N s 382 -14.559635 15 O s 469 12.275872 18 N s 247 11.893761 9 C px 353 -10.489849 14 O s 411 10.329887 16 C s 218 -9.609861 8 C px 161 -9.484240 6 C py 102 -9.232083 4 C px 101 -8.859757 4 C s Vector 163 Occ=0.000000D+00 E= 4.388249D-01 MO Center= 1.6D-01, -8.1D-01, 3.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 19.934233 4 C py 411 -18.612089 16 C s 190 13.402560 7 C py 161 12.723038 6 C py 469 -11.640726 18 N s 324 -10.779127 13 N s 132 -9.790404 5 C py 45 -9.590768 2 N py 218 7.396887 8 C px 131 6.965169 5 C px Vector 164 Occ=0.000000D+00 E= 4.490870D-01 MO Center= 3.6D-02, 1.2D+00, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 17.660425 16 C s 324 16.764607 13 N s 527 -14.648184 20 O s 470 -11.204519 18 N px 498 9.641326 19 O s 43 -9.175293 2 N s 132 -8.473472 5 C py 469 7.738815 18 N s 382 -7.522866 15 O s 471 -7.228956 18 N py Vector 165 Occ=0.000000D+00 E= 4.554667D-01 MO Center= -2.3D-01, -1.7D-01, 6.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 26.925846 6 C py 324 21.708317 13 N s 218 -21.114114 8 C px 469 -18.775287 18 N s 411 -17.950127 16 C s 471 -13.837174 18 N py 132 -13.479993 5 C py 189 12.435244 7 C px 43 12.213985 2 N s 382 -11.923234 15 O s Vector 166 Occ=0.000000D+00 E= 4.630531D-01 MO Center= -3.7D-01, -8.1D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.574603 5 C s 411 6.639299 16 C s 14 6.244636 1 O s 190 -6.272231 7 C py 469 -5.771687 18 N s 43 -5.707679 2 N s 220 -4.374529 8 C pz 248 -4.187087 9 C py 326 -4.156470 13 N py 382 3.915346 15 O s Vector 167 Occ=0.000000D+00 E= 4.676799D-01 MO Center= 4.5D-01, -9.3D-01, 4.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 10.469235 13 N s 103 7.574262 4 C py 469 6.955322 18 N s 43 6.448002 2 N s 248 -5.172080 9 C py 498 -4.905289 19 O s 220 4.641578 8 C pz 382 -4.391484 15 O s 217 -4.359163 8 C s 188 -3.887139 7 C s Vector 168 Occ=0.000000D+00 E= 4.778864D-01 MO Center= 9.4D-02, -2.4D-01, -1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 469 20.488857 18 N s 72 -16.163146 3 O s 43 14.867933 2 N s 353 -11.796027 14 O s 103 11.139346 4 C py 324 11.167660 13 N s 44 10.252447 2 N px 326 -7.858597 13 N py 45 -7.705745 2 N py 14 7.439166 1 O s Vector 169 Occ=0.000000D+00 E= 4.905939D-01 MO Center= -4.0D-01, 2.6D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 18.137539 4 C py 43 17.704066 2 N s 72 -15.874703 3 O s 161 13.576592 6 C py 132 -12.481336 5 C py 45 -8.860204 2 N py 324 -8.681718 13 N s 219 8.041661 8 C py 44 7.690130 2 N px 126 -7.322892 5 C s Vector 170 Occ=0.000000D+00 E= 4.916057D-01 MO Center= 4.3D-01, 6.5D-01, 1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 498 15.930765 19 O s 527 -13.997484 20 O s 470 -11.135342 18 N px 353 -10.666692 14 O s 382 10.113024 15 O s 326 -8.443930 13 N py 132 -8.060926 5 C py 471 -7.999448 18 N py 411 7.049765 16 C s 162 5.947278 6 C pz Vector 171 Occ=0.000000D+00 E= 4.926111D-01 MO Center= 1.6D-01, 6.5D-01, -3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 21.602025 13 N s 14 -15.743914 1 O s 498 13.471608 19 O s 43 12.834522 2 N s 44 -10.880926 2 N px 248 -9.800095 9 C py 353 -9.627792 14 O s 411 9.510919 16 C s 103 9.059112 4 C py 190 -8.172090 7 C py Vector 172 Occ=0.000000D+00 E= 4.962593D-01 MO Center= -3.6D-01, -9.8D-02, -2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.778052 1 O s 44 13.459835 2 N px 353 -13.467292 14 O s 326 -12.710965 13 N py 72 -12.639985 3 O s 527 11.756161 20 O s 382 9.532192 15 O s 131 8.435425 5 C px 102 -8.313139 4 C px 45 -8.169737 2 N py Vector 173 Occ=0.000000D+00 E= 5.046663D-01 MO Center= -2.6D-02, 7.4D-01, -4.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 18.828094 13 N s 498 -17.915116 19 O s 527 15.884927 20 O s 218 -14.910000 8 C px 470 13.945897 18 N px 132 13.868772 5 C py 471 13.921317 18 N py 14 -13.401664 1 O s 72 13.019413 3 O s 44 -11.725586 2 N px Vector 174 Occ=0.000000D+00 E= 5.091198D-01 MO Center= -4.8D-02, -6.1D-01, -2.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 13.229526 6 C py 326 -13.198338 13 N py 469 -11.877881 18 N s 382 11.340990 15 O s 498 10.141451 19 O s 132 -9.562714 5 C py 353 -9.132311 14 O s 471 -7.654456 18 N py 103 7.432261 4 C py 247 -5.436722 9 C px Vector 175 Occ=0.000000D+00 E= 5.192220D-01 MO Center= 3.6D-03, 3.2D-01, -4.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 469 21.014431 18 N s 161 -13.220253 6 C py 72 12.764223 3 O s 324 -12.622274 13 N s 44 -11.281676 2 N px 155 -10.893303 6 C s 218 10.747439 8 C px 382 10.733903 15 O s 14 -10.191264 1 O s 326 -9.874035 13 N py Vector 176 Occ=0.000000D+00 E= 5.241189D-01 MO Center= 6.0D-01, -6.9D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 13.829579 16 C s 382 -11.723940 15 O s 326 10.172623 13 N py 324 8.741979 13 N s 191 8.691855 7 C pz 72 -7.869268 3 O s 353 7.019627 14 O s 218 -6.763892 8 C px 44 6.543246 2 N px 220 -6.266125 8 C pz Vector 177 Occ=0.000000D+00 E= 5.341333D-01 MO Center= 1.1D+00, -2.6D-01, -2.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 23.616728 15 O s 326 -19.083030 13 N py 218 18.499571 8 C px 324 -14.998219 13 N s 353 -15.037116 14 O s 411 -13.379179 16 C s 14 -12.504832 1 O s 43 9.766289 2 N s 44 -9.453187 2 N px 247 -8.562115 9 C px Vector 178 Occ=0.000000D+00 E= 5.409747D-01 MO Center= -6.6D-01, -1.2D-01, -1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 9.093442 16 C s 469 -7.928479 18 N s 407 7.005560 16 C s 218 6.733800 8 C px 324 -5.750948 13 N s 382 5.746727 15 O s 527 5.483908 20 O s 160 -4.914984 6 C px 247 -4.643356 9 C px 184 -4.558576 7 C s Vector 179 Occ=0.000000D+00 E= 5.486812D-01 MO Center= 1.2D-01, 2.8D-01, -7.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 498 9.222706 19 O s 218 -7.671942 8 C px 44 7.188843 2 N px 471 -6.704529 18 N py 191 -6.212315 7 C pz 527 -6.141569 20 O s 161 6.043244 6 C py 470 -6.068729 18 N px 247 5.943973 9 C px 72 -5.825718 3 O s Vector 180 Occ=0.000000D+00 E= 5.590531D-01 MO Center= -3.2D-02, -1.2D+00, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 471 6.586178 18 N py 469 -6.514860 18 N s 132 6.229888 5 C py 326 -5.959345 13 N py 353 -5.976762 14 O s 324 5.393491 13 N s 411 5.328792 16 C s 527 5.045407 20 O s 155 4.727333 6 C s 213 -4.711294 8 C s Vector 181 Occ=0.000000D+00 E= 5.678467D-01 MO Center= 4.6D-01, 8.8D-01, -4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 16.731595 16 C s 218 15.827718 8 C px 382 11.691025 15 O s 247 -9.372983 9 C px 324 -9.330310 13 N s 407 9.259596 16 C s 275 -8.093194 10 C s 189 -7.692222 7 C px 326 -7.521319 13 N py 325 -6.842498 13 N px Vector 182 Occ=0.000000D+00 E= 5.741083D-01 MO Center= 5.2D-01, 3.4D-01, -9.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 38.069107 16 C s 219 -14.248812 8 C py 191 13.760442 7 C pz 326 13.442278 13 N py 188 -12.656933 7 C s 213 12.511132 8 C s 407 11.231804 16 C s 382 -10.897250 15 O s 247 10.489908 9 C px 353 8.925900 14 O s Vector 183 Occ=0.000000D+00 E= 5.774797D-01 MO Center= 5.6D-01, 4.7D-01, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 13.596681 13 N s 353 -10.495495 14 O s 326 -9.075763 13 N py 440 -7.250635 17 O s 184 6.485802 7 C s 44 -6.334269 2 N px 72 5.922754 3 O s 155 5.913472 6 C s 43 -5.422789 2 N s 271 5.394238 10 C s Vector 184 Occ=0.000000D+00 E= 5.831160D-01 MO Center= 6.6D-01, 6.1D-01, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 10.256845 16 C s 326 8.203822 13 N py 43 8.104872 2 N s 218 -8.123048 8 C px 155 7.986882 6 C s 382 -7.962449 15 O s 247 6.164768 9 C px 190 -5.594236 7 C py 353 5.585366 14 O s 407 5.447743 16 C s Vector 185 Occ=0.000000D+00 E= 5.869862D-01 MO Center= 5.2D-01, 8.6D-01, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 12.880688 9 C py 103 -10.257506 4 C py 190 10.120280 7 C py 219 -10.012498 8 C py 213 9.587258 8 C s 326 8.717043 13 N py 161 -8.080701 6 C py 218 -7.868992 8 C px 132 7.555331 5 C py 247 7.488649 9 C px Vector 186 Occ=0.000000D+00 E= 5.914866D-01 MO Center= 2.9D-01, 3.3D-01, 6.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 21.366583 13 N py 382 -14.938055 15 O s 353 13.911638 14 O s 248 12.333748 9 C py 219 -12.087964 8 C py 14 11.786336 1 O s 44 11.405785 2 N px 190 11.209813 7 C py 247 10.852057 9 C px 102 -8.823988 4 C px Vector 187 Occ=0.000000D+00 E= 6.005900D-01 MO Center= 8.8D-01, -2.0D-01, 5.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 6.669515 8 C s 440 4.770924 17 O s 470 4.693861 18 N px 585 -4.611990 25 H s 324 -4.278551 13 N s 498 -4.263243 19 O s 278 -4.235447 10 C pz 132 3.954738 5 C py 527 3.391830 20 O s 102 3.216380 4 C px Vector 188 Occ=0.000000D+00 E= 6.147666D-01 MO Center= 6.8D-01, 1.1D+00, -7.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 24.247357 16 C s 326 -12.385972 13 N py 382 9.635737 15 O s 353 -8.598629 14 O s 247 -8.266012 9 C px 188 -8.051832 7 C s 469 7.375854 18 N s 102 7.025596 4 C px 275 -6.919041 10 C s 218 6.459948 8 C px Vector 189 Occ=0.000000D+00 E= 6.172897D-01 MO Center= 4.0D-02, 6.2D-01, -7.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 17.492399 16 C s 469 13.041282 18 N s 43 11.951492 2 N s 190 -11.971512 7 C py 188 -8.933448 7 C s 407 8.562719 16 C s 191 8.381097 7 C pz 353 6.740264 14 O s 326 6.694237 13 N py 271 -5.845385 10 C s Vector 190 Occ=0.000000D+00 E= 6.245951D-01 MO Center= 2.3D-01, 5.0D-01, 6.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 13.384934 13 N s 184 9.822866 7 C s 407 -8.661321 16 C s 43 8.484156 2 N s 411 -8.338055 16 C s 190 7.958797 7 C py 131 -7.792779 5 C px 585 -7.012627 25 H s 160 6.842309 6 C px 213 -6.762010 8 C s Vector 191 Occ=0.000000D+00 E= 6.358926D-01 MO Center= 5.0D-01, -6.3D-01, 2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 11.768335 10 C s 248 -9.749527 9 C py 247 9.140396 9 C px 324 -8.957740 13 N s 275 7.872037 10 C s 293 -7.227360 11 H s 469 7.076665 18 N s 326 6.838304 13 N py 190 -6.545255 7 C py 242 -6.131158 9 C s Vector 192 Occ=0.000000D+00 E= 6.374794D-01 MO Center= 6.3D-01, -5.3D-01, -3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 8.872554 8 C px 191 8.356624 7 C pz 411 7.530241 16 C s 275 -7.417447 10 C s 247 -6.905699 9 C px 161 -6.820267 6 C py 469 6.215880 18 N s 303 6.171820 12 H s 498 -5.926712 19 O s 271 -5.774765 10 C s Vector 193 Occ=0.000000D+00 E= 6.451642D-01 MO Center= -7.4D-01, 7.3D-02, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.205410 2 N s 97 -7.878696 4 C s 155 7.562162 6 C s 213 7.345004 8 C s 126 6.727373 5 C s 131 -6.337408 5 C px 545 -5.131680 21 H s 72 -5.083780 3 O s 585 4.491874 25 H s 440 -4.461364 17 O s Vector 194 Occ=0.000000D+00 E= 6.497088D-01 MO Center= 7.8D-01, -6.8D-01, 3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 9.671791 13 N s 411 -8.782733 16 C s 219 7.530539 8 C py 248 -7.069215 9 C py 470 -6.511140 18 N px 103 6.444451 4 C py 184 -6.084471 7 C s 275 5.839955 10 C s 213 -5.328498 8 C s 160 5.055051 6 C px Vector 195 Occ=0.000000D+00 E= 6.534601D-01 MO Center= 9.5D-01, -6.0D-01, -8.7D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 5.777297 16 C s 325 5.244538 13 N px 218 -5.203859 8 C px 272 -4.804808 10 C px 242 -4.654574 9 C s 213 4.298470 8 C s 244 3.441093 9 C py 411 3.418890 16 C s 326 -3.239293 13 N py 155 -3.185987 6 C s Vector 196 Occ=0.000000D+00 E= 6.690124D-01 MO Center= 7.1D-01, -1.0D+00, 7.7D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 10.565131 9 C py 411 -9.585279 16 C s 324 -8.713141 13 N s 97 -7.866842 4 C s 126 6.423193 5 C s 103 -6.259085 4 C py 191 -5.271284 7 C pz 325 4.968367 13 N px 271 -4.874779 10 C s 188 4.625639 7 C s Vector 197 Occ=0.000000D+00 E= 6.766693D-01 MO Center= 2.6D-01, 4.8D-02, 4.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.395010 7 C s 218 -10.066358 8 C px 324 9.024910 13 N s 440 -8.604410 17 O s 585 6.409482 25 H s 189 6.006411 7 C px 126 -5.757828 5 C s 247 5.106317 9 C px 411 5.031450 16 C s 248 -4.946601 9 C py Vector 198 Occ=0.000000D+00 E= 6.887162D-01 MO Center= 4.0D-01, 7.2D-01, -2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 22.588007 16 C s 324 11.190572 13 N s 184 10.227294 7 C s 218 -10.213901 8 C px 213 -9.538059 8 C s 190 -6.775845 7 C py 242 6.490700 9 C s 469 6.431299 18 N s 440 -6.246701 17 O s 101 -6.198957 4 C s Vector 199 Occ=0.000000D+00 E= 6.954130D-01 MO Center= -3.8D-02, 1.2D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 29.715024 16 C s 219 -12.780130 8 C py 188 -12.664350 7 C s 191 11.597570 7 C pz 407 10.801495 16 C s 97 -9.905917 4 C s 43 7.976574 2 N s 161 -7.398274 6 C py 275 -7.407138 10 C s 326 7.418894 13 N py Vector 200 Occ=0.000000D+00 E= 7.013076D-01 MO Center= -7.3D-01, -1.2D-01, -5.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.107687 4 C s 43 -12.617185 2 N s 184 -11.514635 7 C s 411 11.469477 16 C s 191 11.037036 7 C pz 161 -7.687399 6 C py 213 7.691734 8 C s 72 6.695955 3 O s 44 -6.556172 2 N px 247 -5.924462 9 C px Vector 201 Occ=0.000000D+00 E= 7.066074D-01 MO Center= 9.3D-02, -6.6D-03, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 12.461306 13 N s 242 10.411775 9 C s 184 -10.344317 7 C s 155 9.507184 6 C s 213 -9.302941 8 C s 43 8.671407 2 N s 411 -8.420568 16 C s 271 -7.287044 10 C s 469 -6.662599 18 N s 97 -6.102438 4 C s Vector 202 Occ=0.000000D+00 E= 7.152754D-01 MO Center= -3.3D-01, 4.2D-01, -4.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 469 11.922682 18 N s 407 -7.383753 16 C s 191 6.711341 7 C pz 131 6.618483 5 C px 155 -6.386245 6 C s 184 6.199630 7 C s 188 -5.660045 7 C s 324 5.459544 13 N s 97 -5.197895 4 C s 498 -4.761192 19 O s Vector 203 Occ=0.000000D+00 E= 7.290523D-01 MO Center= -3.4D-01, -2.8D-01, -3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 8.817280 7 C pz 219 -8.381579 8 C py 184 -7.984772 7 C s 43 -6.999929 2 N s 155 6.564395 6 C s 39 6.246235 2 N s 248 6.076089 9 C py 469 5.431698 18 N s 97 5.126228 4 C s 275 -5.063976 10 C s Vector 204 Occ=0.000000D+00 E= 7.347986D-01 MO Center= 2.8D-02, 3.3D-02, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.860194 10 C s 324 7.741364 13 N s 326 6.842801 13 N py 243 -6.251848 9 C px 98 -5.402850 4 C px 97 -4.732350 4 C s 248 -4.583172 9 C py 470 -4.581757 18 N px 527 -4.228069 20 O s 320 -4.166262 13 N s Vector 205 Occ=0.000000D+00 E= 7.483665D-01 MO Center= -1.0D+00, 5.6D-01, -2.6D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.860450 5 C s 155 -11.514480 6 C s 469 8.645015 18 N s 157 7.356701 6 C py 465 -6.981872 18 N s 411 6.298106 16 C s 219 -5.988184 8 C py 191 5.796436 7 C pz 213 5.287508 8 C s 188 -5.073798 7 C s Vector 206 Occ=0.000000D+00 E= 7.507438D-01 MO Center= -2.4D-01, 3.5D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 14.051390 13 N s 184 13.249775 7 C s 242 11.765769 9 C s 213 -11.524935 8 C s 271 -10.605595 10 C s 126 -6.955450 5 C s 469 6.940610 18 N s 247 -5.711570 9 C px 465 -5.019900 18 N s 161 -4.789326 6 C py Vector 207 Occ=0.000000D+00 E= 7.706129D-01 MO Center= 6.1D-01, -6.8D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 13.470465 9 C s 271 -13.326793 10 C s 97 -10.377680 4 C s 155 8.690908 6 C s 218 8.495811 8 C px 184 -7.989084 7 C s 469 -7.797192 18 N s 326 -6.839718 13 N py 247 -6.187169 9 C px 324 -6.147438 13 N s Vector 208 Occ=0.000000D+00 E= 7.784197D-01 MO Center= -1.5D-01, 2.0D-01, -1.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -8.196064 6 C s 126 7.690035 5 C s 411 6.175817 16 C s 184 -5.960866 7 C s 407 5.450670 16 C s 191 5.204888 7 C pz 469 4.790162 18 N s 189 -4.076535 7 C px 156 3.659929 6 C px 128 3.339200 5 C py Vector 209 Occ=0.000000D+00 E= 7.936091D-01 MO Center= 1.4D-01, -2.5D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.138462 5 C s 271 -9.529450 10 C s 39 7.732484 2 N s 242 -6.916062 9 C s 244 -6.818534 9 C py 469 -6.716410 18 N s 213 6.438133 8 C s 248 -6.192083 9 C py 247 -6.049331 9 C px 102 5.576536 4 C px Vector 210 Occ=0.000000D+00 E= 8.116306D-01 MO Center= -1.8D-01, -3.0D-01, -9.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 14.882135 6 C s 213 14.608300 8 C s 242 -13.466364 9 C s 126 -10.880660 5 C s 184 -6.726497 7 C s 324 -6.233722 13 N s 465 -5.605218 18 N s 215 -5.091932 8 C py 382 4.260298 15 O s 244 -3.800803 9 C py Vector 211 Occ=0.000000D+00 E= 8.144892D-01 MO Center= 5.6D-01, 5.1D-01, -9.1D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.789043 7 C s 407 -11.307138 16 C s 190 10.967574 7 C py 411 -9.034846 16 C s 242 -7.686566 9 C s 320 7.531796 13 N s 97 6.641375 4 C s 180 -5.606121 7 C s 215 -5.550308 8 C py 248 5.099025 9 C py Vector 212 Occ=0.000000D+00 E= 8.239323D-01 MO Center= 5.2D-02, -2.2D-01, 2.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 12.870448 16 C s 184 -7.790446 7 C s 191 6.272778 7 C pz 215 4.978157 8 C py 248 -4.924674 9 C py 190 -4.759891 7 C py 242 4.203492 9 C s 104 -4.145774 4 C pz 220 -3.989548 8 C pz 249 3.995019 9 C pz Vector 213 Occ=0.000000D+00 E= 8.403438D-01 MO Center= 1.6D-01, 4.3D-01, -1.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 12.149019 16 C s 98 -6.533328 4 C px 243 -5.717788 9 C px 126 -5.674421 5 C s 248 5.603665 9 C py 213 5.454652 8 C s 215 -4.670499 8 C py 469 -4.425291 18 N s 190 4.312628 7 C py 219 -4.252499 8 C py Vector 214 Occ=0.000000D+00 E= 8.428223D-01 MO Center= -3.6D-01, -5.8D-01, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.288134 5 C s 469 6.127017 18 N s 213 -5.802194 8 C s 98 5.751999 4 C px 411 5.658628 16 C s 271 -5.339053 10 C s 243 5.261103 9 C px 191 3.622919 7 C pz 498 -3.439418 19 O s 190 -3.356718 7 C py Vector 215 Occ=0.000000D+00 E= 8.542217D-01 MO Center= 1.3D+00, 1.6D-01, -5.7D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 6.781069 8 C pz 191 -5.864646 7 C pz 407 -5.252569 16 C s 126 -5.139586 5 C s 411 -4.951523 16 C s 155 4.836152 6 C s 320 -4.800585 13 N s 324 4.583722 13 N s 249 -4.510085 9 C pz 218 -4.446292 8 C px Vector 216 Occ=0.000000D+00 E= 8.573431D-01 MO Center= -1.5D+00, 4.5D-01, -2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 7.426880 16 C s 191 6.242679 7 C pz 162 -4.845484 6 C pz 213 -4.248834 8 C s 104 3.263670 4 C pz 98 3.040181 4 C px 472 2.939252 18 N pz 190 -2.921676 7 C py 188 -2.579954 7 C s 320 2.571879 13 N s Vector 217 Occ=0.000000D+00 E= 8.736799D-01 MO Center= 1.2D-01, 3.1D-01, 8.4D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 10.508731 8 C s 411 9.811962 16 C s 407 -7.862983 16 C s 320 -6.964739 13 N s 184 6.711972 7 C s 191 6.705075 7 C pz 469 6.637184 18 N s 188 -5.327199 7 C s 132 -4.286445 5 C py 98 -4.210591 4 C px Vector 218 Occ=0.000000D+00 E= 8.942075D-01 MO Center= -4.1D-01, 1.3D+00, -1.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 9.639128 16 C s 469 9.273366 18 N s 271 -8.339681 10 C s 242 8.027337 9 C s 191 6.987806 7 C pz 407 6.689522 16 C s 132 -5.542468 5 C py 190 -4.713055 7 C py 97 -4.621083 4 C s 220 -4.404064 8 C pz Vector 219 Occ=0.000000D+00 E= 8.972899D-01 MO Center= -3.9D-01, -4.1D-01, -4.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.999188 4 C s 242 -10.047963 9 C s 184 8.577491 7 C s 126 -7.208806 5 C s 155 5.911571 6 C s 43 5.732297 2 N s 247 5.646282 9 C px 326 5.473487 13 N py 39 -4.250579 2 N s 102 -3.976164 4 C px Vector 220 Occ=0.000000D+00 E= 9.106459D-01 MO Center= 1.3D-01, -1.6D-01, 1.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.325276 7 C s 242 -9.336735 9 C s 39 -6.715650 2 N s 271 6.124641 10 C s 97 5.775631 4 C s 440 -5.246312 17 O s 247 5.043166 9 C px 218 -4.849241 8 C px 220 -4.853076 8 C pz 99 -4.679349 4 C py Vector 221 Occ=0.000000D+00 E= 9.155326D-01 MO Center= -3.4D-02, -4.0D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 6.941615 9 C py 155 6.462607 6 C s 99 -6.225664 4 C py 43 -6.009042 2 N s 126 5.768217 5 C s 98 5.563149 4 C px 184 -5.368588 7 C s 407 4.948763 16 C s 469 -4.566945 18 N s 324 4.479779 13 N s Vector 222 Occ=0.000000D+00 E= 9.226534D-01 MO Center= 4.0D-02, 3.1D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.126276 10 C s 39 6.402087 2 N s 469 -6.305133 18 N s 242 -5.470312 9 C s 465 5.031857 18 N s 97 -4.659758 4 C s 498 4.418218 19 O s 157 -3.935754 6 C py 411 -3.911740 16 C s 161 3.801529 6 C py Vector 223 Occ=0.000000D+00 E= 9.324833D-01 MO Center= 3.5D-01, -6.4D-01, -4.1D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 5.727092 8 C s 43 4.071591 2 N s 99 3.923103 4 C py 244 -3.685484 9 C py 215 -3.153733 8 C py 243 -2.890462 9 C px 271 -2.844424 10 C s 411 2.824718 16 C s 190 -2.765865 7 C py 103 2.297491 4 C py Vector 224 Occ=0.000000D+00 E= 9.413271D-01 MO Center= 5.0D-01, 9.4D-02, 1.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.589024 10 C s 242 -4.929931 9 C s 213 -4.444244 8 C s 469 3.836318 18 N s 156 -3.814154 6 C px 465 -3.552866 18 N s 98 3.362225 4 C px 191 -3.145192 7 C pz 320 3.055209 13 N s 184 2.934207 7 C s Vector 225 Occ=0.000000D+00 E= 9.488200D-01 MO Center= 3.5D-01, -3.9D-01, -1.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 9.277456 8 C s 97 7.565110 4 C s 184 -7.169493 7 C s 155 6.326366 6 C s 271 -5.882521 10 C s 324 5.863936 13 N s 156 4.844762 6 C px 185 4.550564 7 C px 320 -4.435038 13 N s 43 4.361025 2 N s Vector 226 Occ=0.000000D+00 E= 9.649872D-01 MO Center= 3.0D-01, 4.2D-02, -9.5D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 6.471319 13 N s 184 5.777632 7 C s 242 5.352698 9 C s 155 -4.422016 6 C s 213 -4.184420 8 C s 469 3.811963 18 N s 39 -3.423447 2 N s 218 -3.378258 8 C px 214 3.212701 8 C px 98 -3.163510 4 C px Vector 227 Occ=0.000000D+00 E= 9.685851D-01 MO Center= 2.7D-01, -1.8D-01, 9.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.416659 10 C s 320 6.597064 13 N s 243 -6.043297 9 C px 155 5.444417 6 C s 214 -4.576354 8 C px 97 -4.288698 4 C s 469 4.257221 18 N s 184 -4.228351 7 C s 324 -3.988401 13 N s 43 3.525840 2 N s Vector 228 Occ=0.000000D+00 E= 9.803339D-01 MO Center= 8.2D-01, 2.3D-01, 3.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 14.526271 16 C s 324 12.709303 13 N s 469 9.760874 18 N s 188 -7.382456 7 C s 191 7.171593 7 C pz 353 -6.541460 14 O s 407 6.317075 16 C s 190 -5.560295 7 C py 248 -4.864543 9 C py 217 -4.785111 8 C s Vector 229 Occ=0.000000D+00 E= 9.948157D-01 MO Center= 9.5D-02, -3.5D-01, 3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.543866 7 C s 320 -4.268522 13 N s 97 -3.689313 4 C s 214 3.526844 8 C px 215 -3.106685 8 C py 155 -3.079793 6 C s 39 2.992708 2 N s 186 -2.611989 7 C py 219 -2.618548 8 C py 407 -2.453526 16 C s Vector 230 Occ=0.000000D+00 E= 1.004434D+00 MO Center= 3.5D-01, 1.3D-01, -9.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.950332 7 C s 465 -7.067379 18 N s 39 6.422483 2 N s 156 -5.939087 6 C px 218 -4.860460 8 C px 324 4.257539 13 N s 43 3.675663 2 N s 72 -3.688995 3 O s 436 3.674272 17 O s 157 3.257558 6 C py Vector 231 Occ=0.000000D+00 E= 1.008814D+00 MO Center= 4.4D-01, 3.7D-01, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 7.433265 16 C s 97 5.101846 4 C s 326 -4.985914 13 N py 157 -4.145376 6 C py 320 -3.999779 13 N s 215 3.672539 8 C py 126 -3.629583 5 C s 190 -3.590758 7 C py 469 3.524601 18 N s 185 -3.319405 7 C px Vector 232 Occ=0.000000D+00 E= 1.024508D+00 MO Center= -5.0D-01, 2.6D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.299555 2 N s 271 -6.237998 10 C s 465 -6.077314 18 N s 242 -5.427805 9 C s 155 5.274525 6 C s 128 -5.197485 5 C py 213 4.745103 8 C s 353 4.634426 14 O s 98 4.577412 4 C px 126 -4.016868 5 C s Vector 233 Occ=0.000000D+00 E= 1.035336D+00 MO Center= 4.4D-02, -5.2D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.168568 10 C s 243 -6.611244 9 C px 324 6.389483 13 N s 353 -6.247679 14 O s 213 5.457815 8 C s 214 4.057967 8 C px 469 3.875060 18 N s 320 -3.749924 13 N s 440 3.438775 17 O s 126 -3.417972 5 C s Vector 234 Occ=0.000000D+00 E= 1.038946D+00 MO Center= -1.5D-01, -5.1D-01, 8.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 13.329103 10 C s 184 11.736336 7 C s 353 -8.525666 14 O s 242 -7.951727 9 C s 324 7.404522 13 N s 243 -4.955806 9 C px 273 4.209919 10 C py 97 -4.044920 4 C s 156 -3.886891 6 C px 43 -3.788408 2 N s Vector 235 Occ=0.000000D+00 E= 1.046051D+00 MO Center= 9.0D-02, -7.2D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.286902 4 C s 39 9.184130 2 N s 242 -7.963857 9 C s 219 5.628242 8 C py 411 -5.618019 16 C s 99 5.023717 4 C py 275 5.000399 10 C s 126 -4.896686 5 C s 127 -4.578822 5 C px 244 -4.500792 9 C py Vector 236 Occ=0.000000D+00 E= 1.050690D+00 MO Center= -2.8D-01, -8.2D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.678708 7 C s 242 -6.413145 9 C s 320 -5.334207 13 N s 324 -5.015946 13 N s 469 4.555936 18 N s 103 -4.500566 4 C py 43 -4.327279 2 N s 465 -4.269264 18 N s 72 4.148083 3 O s 126 -3.923333 5 C s Vector 237 Occ=0.000000D+00 E= 1.056123D+00 MO Center= -1.8D-01, 7.2D-01, 2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 9.793412 13 N s 214 -7.542678 8 C px 411 -7.275244 16 C s 126 6.253076 5 C s 156 -6.146064 6 C px 215 5.004237 8 C py 243 4.651911 9 C px 190 4.472557 7 C py 127 3.967238 5 C px 99 -3.922791 4 C py Vector 238 Occ=0.000000D+00 E= 1.061698D+00 MO Center= -1.9D-01, -1.8D-01, -7.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.542619 7 C s 97 -3.643623 4 C s 243 -3.408151 9 C px 39 2.929206 2 N s 411 -2.627084 16 C s 440 -2.626693 17 O s 214 2.446969 8 C px 271 2.379761 10 C s 407 -2.187397 16 C s 99 2.102995 4 C py Vector 239 Occ=0.000000D+00 E= 1.070613D+00 MO Center= -1.2D+00, 1.5D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.040076 7 C s 97 -5.052018 4 C s 242 4.124011 9 C s 72 -3.321004 3 O s 440 3.258578 17 O s 43 3.237492 2 N s 186 -3.207350 7 C py 214 3.083295 8 C px 353 2.887769 14 O s 243 -2.509300 9 C px Vector 240 Occ=0.000000D+00 E= 1.076538D+00 MO Center= 3.6D-01, 9.0D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.565840 2 N s 184 4.839934 7 C s 155 4.776694 6 C s 469 4.210999 18 N s 271 -3.668312 10 C s 440 3.393131 17 O s 14 -3.367683 1 O s 324 -3.301488 13 N s 407 -3.264364 16 C s 191 -2.815952 7 C pz Vector 241 Occ=0.000000D+00 E= 1.078811D+00 MO Center= -1.0D+00, -6.3D-01, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.317485 7 C s 97 -5.574271 4 C s 72 -4.896252 3 O s 43 4.819448 2 N s 527 -4.681880 20 O s 242 4.305672 9 C s 465 4.233444 18 N s 353 4.151081 14 O s 469 4.102665 18 N s 155 -3.693225 6 C s Vector 242 Occ=0.000000D+00 E= 1.084550D+00 MO Center= -6.1D-01, -1.5D-01, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 469 9.171855 18 N s 97 -8.294234 4 C s 271 7.702864 10 C s 126 7.147053 5 C s 324 -6.893314 13 N s 320 -5.863131 13 N s 243 -5.329127 9 C px 103 -5.179745 4 C py 214 5.194324 8 C px 498 -5.193880 19 O s Vector 243 Occ=0.000000D+00 E= 1.088622D+00 MO Center= 4.7D-01, 3.1D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.976738 6 C s 39 6.126829 2 N s 242 -5.500177 9 C s 126 -5.188209 5 C s 411 5.143154 16 C s 97 4.574408 4 C s 190 -4.406930 7 C py 43 4.382104 2 N s 99 4.223477 4 C py 191 3.790196 7 C pz Vector 244 Occ=0.000000D+00 E= 1.100228D+00 MO Center= -7.7D-02, 4.0D-01, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 11.393432 13 N s 411 10.086184 16 C s 465 -8.954445 18 N s 248 -7.623621 9 C py 353 -7.244031 14 O s 190 -6.807601 7 C py 242 5.430626 9 C s 213 -5.304299 8 C s 527 5.197429 20 O s 156 -5.106534 6 C px Vector 245 Occ=0.000000D+00 E= 1.108199D+00 MO Center= 8.9D-01, 3.2D-01, 9.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 14.442085 9 C s 382 -12.810393 15 O s 126 12.023527 5 C s 324 11.848420 13 N s 97 -10.284318 4 C s 191 9.424789 7 C pz 99 -8.731594 4 C py 218 -7.931439 8 C px 411 7.798216 16 C s 39 -7.296896 2 N s Vector 246 Occ=0.000000D+00 E= 1.110109D+00 MO Center= -4.2D-01, 1.1D+00, -4.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 -8.150658 16 C s 184 7.443565 7 C s 155 -5.531491 6 C s 407 -5.351764 16 C s 160 4.433259 6 C px 190 4.241823 7 C py 188 3.819361 7 C s 191 -3.422088 7 C pz 159 3.182808 6 C s 43 -3.012411 2 N s Vector 247 Occ=0.000000D+00 E= 1.117433D+00 MO Center= 2.7D-01, 9.4D-02, 1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 9.855004 7 C pz 271 -7.902423 10 C s 411 7.822423 16 C s 407 7.520366 16 C s 155 -6.504141 6 C s 184 5.190397 7 C s 43 5.032750 2 N s 126 4.657413 5 C s 157 4.609276 6 C py 188 -4.514958 7 C s Vector 248 Occ=0.000000D+00 E= 1.123094D+00 MO Center= 5.3D-01, -2.6D-01, 9.4D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -13.886539 6 C s 126 13.725018 5 C s 184 11.029186 7 C s 213 -8.449552 8 C s 99 -7.410794 4 C py 97 -7.186639 4 C s 189 7.190723 7 C px 242 6.860726 9 C s 39 -6.070802 2 N s 247 6.051858 9 C px Vector 249 Occ=0.000000D+00 E= 1.127839D+00 MO Center= -6.9D-01, -3.4D-01, -4.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.854949 4 C s 242 -14.015193 9 C s 243 12.792375 9 C px 126 -11.194658 5 C s 155 10.924718 6 C s 271 -9.236445 10 C s 14 9.115416 1 O s 184 -8.092294 7 C s 99 7.646124 4 C py 324 6.580147 13 N s Vector 250 Occ=0.000000D+00 E= 1.131018D+00 MO Center= 4.0D-01, -1.6D+00, -3.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 6.721232 8 C px 382 6.475731 15 O s 324 -6.082201 13 N s 247 -5.113573 9 C px 326 -4.697577 13 N py 191 3.930487 7 C pz 102 3.866632 4 C px 189 -3.817448 7 C px 44 -3.679130 2 N px 440 -3.467116 17 O s Vector 251 Occ=0.000000D+00 E= 1.142538D+00 MO Center= 2.7D-01, -2.5D-01, 3.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.247470 4 C s 243 8.150379 9 C px 126 -7.807182 5 C s 242 -7.238029 9 C s 465 6.633038 18 N s 127 -5.937692 5 C px 98 5.650444 4 C px 184 -5.673491 7 C s 43 -5.320569 2 N s 157 -5.285871 6 C py Vector 252 Occ=0.000000D+00 E= 1.148059D+00 MO Center= 7.4D-01, 1.8D-01, 2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 -12.141515 13 N s 242 11.245102 9 C s 184 -9.554754 7 C s 407 9.129092 16 C s 126 9.067139 5 C s 382 8.211495 15 O s 218 7.614771 8 C px 411 7.196203 16 C s 157 7.048286 6 C py 97 -6.772590 4 C s Vector 253 Occ=0.000000D+00 E= 1.155492D+00 MO Center= -6.1D-02, 3.0D-01, 9.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.714572 4 C s 469 -10.271816 18 N s 43 9.179307 2 N s 126 -8.691256 5 C s 99 7.630740 4 C py 184 7.421324 7 C s 527 7.172256 20 O s 161 6.849941 6 C py 242 -6.667210 9 C s 103 5.403344 4 C py Vector 254 Occ=0.000000D+00 E= 1.163005D+00 MO Center= -9.7D-01, -1.3D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 527 11.242807 20 O s 14 10.933641 1 O s 469 -10.965158 18 N s 44 8.663653 2 N px 72 -7.547613 3 O s 320 6.809631 13 N s 382 -6.524504 15 O s 102 -5.655146 4 C px 470 5.224026 18 N px 465 -5.149405 18 N s Vector 255 Occ=0.000000D+00 E= 1.167647D+00 MO Center= -2.2D-01, -9.4D-02, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.646548 2 N s 213 7.920966 8 C s 126 -7.863551 5 C s 155 7.648838 6 C s 271 7.481755 10 C s 498 7.404327 19 O s 97 -6.955794 4 C s 72 -5.547355 3 O s 324 -5.530216 13 N s 407 -5.521857 16 C s Vector 256 Occ=0.000000D+00 E= 1.173131D+00 MO Center= 3.4D-01, 3.1D-02, -2.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 14.546562 9 C s 411 -11.356647 16 C s 213 -10.714400 8 C s 97 -9.820146 4 C s 184 9.028615 7 C s 440 -6.936665 17 O s 190 6.878583 7 C py 188 5.495550 7 C s 43 -5.282666 2 N s 98 -5.167170 4 C px Vector 257 Occ=0.000000D+00 E= 1.175549D+00 MO Center= 2.1D-01, 1.1D-01, 1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 18.912905 16 C s 155 9.989323 6 C s 190 -8.812979 7 C py 382 8.700872 15 O s 43 7.203474 2 N s 498 7.205956 19 O s 126 -6.808107 5 C s 324 -6.689371 13 N s 97 -6.577235 4 C s 407 5.775026 16 C s Vector 258 Occ=0.000000D+00 E= 1.181560D+00 MO Center= 6.3D-01, 5.6D-01, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 440 7.988245 17 O s 498 -7.200327 19 O s 155 6.842256 6 C s 219 -6.663104 8 C py 411 6.663805 16 C s 184 -6.625897 7 C s 242 -6.208658 9 C s 436 -6.000881 17 O s 382 -5.916092 15 O s 188 -5.595881 7 C s Vector 259 Occ=0.000000D+00 E= 1.190649D+00 MO Center= 1.4D-01, -4.1D-01, 2.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 15.605293 8 C s 353 8.541406 14 O s 498 8.474154 19 O s 326 7.755779 13 N py 382 -7.367081 15 O s 244 -5.947608 9 C py 527 -5.763561 20 O s 242 -5.298313 9 C s 320 -5.153492 13 N s 155 -5.010997 6 C s Vector 260 Occ=0.000000D+00 E= 1.198244D+00 MO Center= -3.2D-01, 1.2D+00, -6.1D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.233086 4 C s 72 -7.009679 3 O s 126 -6.444395 5 C s 155 -6.112148 6 C s 382 -6.016211 15 O s 324 5.891901 13 N s 527 -5.662362 20 O s 14 5.524253 1 O s 469 5.338076 18 N s 99 5.222547 4 C py Vector 261 Occ=0.000000D+00 E= 1.199956D+00 MO Center= 3.4D-01, -1.1D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.774129 4 C s 43 -11.439664 2 N s 242 10.746825 9 C s 353 10.185748 14 O s 324 -8.614678 13 N s 126 -8.011026 5 C s 14 7.801664 1 O s 326 7.604186 13 N py 161 -6.636906 6 C py 411 6.646620 16 C s Vector 262 Occ=0.000000D+00 E= 1.206796D+00 MO Center= -4.0D-01, 2.7D-01, -2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.708925 4 C s 155 13.469612 6 C s 243 10.901709 9 C px 184 -8.463194 7 C s 213 -7.300729 8 C s 411 -7.266033 16 C s 98 7.065828 4 C px 126 -5.315982 5 C s 190 5.198157 7 C py 320 4.601711 13 N s Vector 263 Occ=0.000000D+00 E= 1.210091D+00 MO Center= 5.0D-01, 4.6D-01, -6.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.149423 4 C s 324 -12.555936 13 N s 184 -9.642266 7 C s 382 8.987585 15 O s 126 -8.571929 5 C s 465 7.044241 18 N s 218 6.459740 8 C px 243 5.966810 9 C px 186 5.787512 7 C py 242 -5.289520 9 C s Vector 264 Occ=0.000000D+00 E= 1.219161D+00 MO Center= 2.7D-01, 2.5D-01, 2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 10.997043 16 C s 213 -10.673580 8 C s 190 -9.810530 7 C py 97 8.128240 4 C s 248 -6.340892 9 C py 324 -6.320767 13 N s 469 6.320460 18 N s 349 -6.255306 14 O s 271 5.444524 10 C s 353 5.129604 14 O s Vector 265 Occ=0.000000D+00 E= 1.225362D+00 MO Center= -3.8D-03, 2.7D-01, 8.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.780943 7 C s 469 10.271516 18 N s 498 -9.408856 19 O s 215 -7.257995 8 C py 126 -7.206208 5 C s 244 -5.704213 9 C py 353 5.195935 14 O s 186 -4.602957 7 C py 161 -4.556041 6 C py 471 4.542319 18 N py Vector 266 Occ=0.000000D+00 E= 1.229999D+00 MO Center= -3.1D-01, 5.6D-01, 9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 469 18.263754 18 N s 126 -16.529577 5 C s 213 14.803651 8 C s 184 -12.592964 7 C s 498 -10.381188 19 O s 161 -5.759970 6 C py 99 5.572875 4 C py 155 5.527891 6 C s 127 -5.244057 5 C px 382 5.063032 15 O s Vector 267 Occ=0.000000D+00 E= 1.233390D+00 MO Center= 3.4D-01, -4.6D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 12.886793 13 N py 382 -11.950557 15 O s 353 10.892071 14 O s 155 10.657077 6 C s 469 8.708738 18 N s 43 8.211234 2 N s 126 -7.826476 5 C s 411 7.199661 16 C s 161 -5.732397 6 C py 72 -5.562304 3 O s Vector 268 Occ=0.000000D+00 E= 1.249660D+00 MO Center= 1.7D-01, -6.5D-01, -9.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.783998 3 O s 155 9.410383 6 C s 469 -8.785361 18 N s 242 -7.509141 9 C s 43 -6.667939 2 N s 44 -6.344537 2 N px 98 5.016411 4 C px 128 -4.914704 5 C py 213 4.930502 8 C s 14 -4.873960 1 O s Vector 269 Occ=0.000000D+00 E= 1.256835D+00 MO Center= -1.3D-01, 3.9D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.558020 2 N s 126 -10.904720 5 C s 72 -10.590969 3 O s 411 -8.844380 16 C s 213 -8.120358 8 C s 498 -6.610330 19 O s 469 6.343718 18 N s 184 6.033853 7 C s 68 5.121907 3 O s 219 4.912804 8 C py Vector 270 Occ=0.000000D+00 E= 1.260915D+00 MO Center= 1.0D+00, 7.4D-02, 5.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 22.797274 15 O s 324 -16.716108 13 N s 326 -14.530849 13 N py 218 13.927261 8 C px 184 -11.475229 7 C s 271 -11.282194 10 C s 325 -8.444296 13 N px 43 -7.827291 2 N s 155 7.801015 6 C s 97 7.665649 4 C s Vector 271 Occ=0.000000D+00 E= 1.267589D+00 MO Center= -2.0D-01, -3.3D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 15.870525 9 C s 184 14.037437 7 C s 155 -12.815906 6 C s 126 12.655794 5 C s 213 -11.005117 8 C s 324 -7.573602 13 N s 382 7.404546 15 O s 156 -6.725053 6 C px 498 -5.649097 19 O s 185 -5.306475 7 C px Vector 272 Occ=0.000000D+00 E= 1.275282D+00 MO Center= -9.6D-01, 8.5D-01, -8.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 527 16.718313 20 O s 469 -12.639980 18 N s 470 9.236188 18 N px 523 -8.223644 20 O s 155 7.664533 6 C s 498 -6.808457 19 O s 184 6.526082 7 C s 160 -5.432820 6 C px 219 -4.955100 8 C py 471 4.910403 18 N py Vector 273 Occ=0.000000D+00 E= 1.287197D+00 MO Center= -6.2D-03, -1.1D+00, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 17.653446 3 O s 14 -14.129381 1 O s 411 -13.680838 16 C s 44 -12.599103 2 N px 184 10.949201 7 C s 45 10.097657 2 N py 132 8.280848 5 C py 407 -7.722126 16 C s 191 -7.068380 7 C pz 98 7.009804 4 C px Vector 274 Occ=0.000000D+00 E= 1.289988D+00 MO Center= 2.5D-01, -5.9D-01, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.737599 2 N s 213 14.514315 8 C s 242 -13.617578 9 C s 184 -9.403755 7 C s 14 -7.399559 1 O s 103 6.853479 4 C py 102 5.713168 4 C px 214 -5.183738 8 C px 68 4.700992 3 O s 247 -4.598688 9 C px Vector 275 Occ=0.000000D+00 E= 1.292125D+00 MO Center= -7.6D-02, -7.3D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.880818 1 O s 44 11.602863 2 N px 213 -10.990271 8 C s 126 9.815894 5 C s 184 9.313451 7 C s 411 -9.101685 16 C s 218 -8.812963 8 C px 102 -8.202141 4 C px 247 8.209082 9 C px 72 -7.738828 3 O s Vector 276 Occ=0.000000D+00 E= 1.304298D+00 MO Center= -1.2D-01, 4.2D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 498 15.257870 19 O s 97 -11.896728 4 C s 469 -8.883833 18 N s 470 -8.597434 18 N px 527 -8.044821 20 O s 215 -7.263102 8 C py 184 7.224328 7 C s 471 -7.019107 18 N py 161 6.777244 6 C py 132 -6.612130 5 C py Vector 277 Occ=0.000000D+00 E= 1.305709D+00 MO Center= 1.8D-02, 4.6D-01, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.190778 5 C s 184 15.360933 7 C s 411 -13.074459 16 C s 97 -11.732336 4 C s 469 -10.377107 18 N s 155 -8.747805 6 C s 99 -8.408922 4 C py 127 8.171009 5 C px 157 8.052045 6 C py 382 7.563863 15 O s Vector 278 Occ=0.000000D+00 E= 1.316828D+00 MO Center= 4.7D-01, -7.1D-01, 9.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 17.517179 13 N s 353 -14.722519 14 O s 326 -10.502745 13 N py 248 -10.414647 9 C py 126 -8.791256 5 C s 44 -8.204829 2 N px 14 -8.011652 1 O s 411 6.499564 16 C s 219 5.921723 8 C py 244 -5.875333 9 C py Vector 279 Occ=0.000000D+00 E= 1.327663D+00 MO Center= 1.5D-01, 6.6D-01, 7.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.892985 7 C s 324 -12.686242 13 N s 353 9.207602 14 O s 242 8.434605 9 C s 98 -8.281943 4 C px 155 -8.305438 6 C s 243 -7.808518 9 C px 411 -7.150936 16 C s 320 -6.394158 13 N s 214 6.238197 8 C px Vector 280 Occ=0.000000D+00 E= 1.329395D+00 MO Center= -1.9D-01, 6.3D-01, -4.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.391908 5 C s 155 -12.157854 6 C s 213 -11.871393 8 C s 469 -8.312340 18 N s 99 -5.857325 4 C py 243 5.445038 9 C px 215 5.388361 8 C py 244 5.116240 9 C py 98 5.037549 4 C px 127 4.718910 5 C px Vector 281 Occ=0.000000D+00 E= 1.338195D+00 MO Center= -2.8D-02, -2.2D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.130636 4 C s 324 14.715975 13 N s 411 14.448306 16 C s 213 -11.783942 8 C s 98 11.585731 4 C px 243 11.514431 9 C px 155 9.209165 6 C s 218 -8.494299 8 C px 469 6.685447 18 N s 382 -6.459969 15 O s Vector 282 Occ=0.000000D+00 E= 1.343245D+00 MO Center= -1.3D-01, 2.1D-01, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 13.788774 6 C py 103 13.463401 4 C py 469 -13.461261 18 N s 43 11.050295 2 N s 132 -9.767047 5 C py 72 -9.590392 3 O s 155 9.184023 6 C s 498 8.791920 19 O s 471 -7.282123 18 N py 45 -7.025468 2 N py Vector 283 Occ=0.000000D+00 E= 1.345908D+00 MO Center= 1.0D-01, -1.1D-01, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 13.384318 15 O s 14 -11.829652 1 O s 411 -11.874952 16 C s 326 -9.692083 13 N py 218 8.808256 8 C px 44 -8.455059 2 N px 324 -8.205795 13 N s 527 -8.225447 20 O s 213 -8.113228 8 C s 219 7.593426 8 C py Vector 284 Occ=0.000000D+00 E= 1.363742D+00 MO Center= 3.5D-01, -2.6D-03, -3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 11.455053 13 N s 155 11.133658 6 C s 126 -9.528294 5 C s 498 8.138929 19 O s 132 -6.741330 5 C py 161 6.662363 6 C py 382 -6.224974 15 O s 471 -6.020258 18 N py 378 5.949947 15 O s 527 -5.967221 20 O s Vector 285 Occ=0.000000D+00 E= 1.367625D+00 MO Center= 3.9D-01, 7.4D-01, -3.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 17.774636 16 C s 184 -15.635133 7 C s 213 11.976356 8 C s 407 10.623688 16 C s 155 10.237959 6 C s 43 8.345383 2 N s 498 -7.338345 19 O s 191 6.887987 7 C pz 188 -6.426353 7 C s 527 6.359624 20 O s Vector 286 Occ=0.000000D+00 E= 1.372001D+00 MO Center= -4.1D-01, -2.7D-01, -1.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 12.355111 4 C px 128 -9.552848 5 C py 243 8.857025 9 C px 155 6.508622 6 C s 324 -5.744291 13 N s 242 -5.587884 9 C s 215 4.860583 8 C py 244 4.760487 9 C py 411 -4.424008 16 C s 99 -4.336305 4 C py Vector 287 Occ=0.000000D+00 E= 1.380162D+00 MO Center= 7.0D-01, -1.8D-01, -4.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 9.342717 13 N py 97 9.286016 4 C s 382 -9.295241 15 O s 242 -8.949874 9 C s 72 -7.013326 3 O s 155 6.655639 6 C s 98 6.404641 4 C px 353 6.393191 14 O s 14 6.297075 1 O s 44 5.729485 2 N px Vector 288 Occ=0.000000D+00 E= 1.388409D+00 MO Center= 3.8D-01, 2.9D-01, 1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 10.656913 9 C s 324 -8.427165 13 N s 184 7.506904 7 C s 155 -6.511843 6 C s 156 -6.123741 6 C px 494 -6.074221 19 O s 349 -5.755625 14 O s 527 -5.647501 20 O s 523 5.438233 20 O s 320 5.389887 13 N s Vector 289 Occ=0.000000D+00 E= 1.392232D+00 MO Center= 1.4D-01, 1.3D-01, -5.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.650687 4 C s 184 -9.543602 7 C s 213 8.374349 8 C s 155 7.757341 6 C s 126 -7.704546 5 C s 128 6.239617 5 C py 244 -5.536200 9 C py 99 5.005178 4 C py 326 -4.889776 13 N py 127 -4.837130 5 C px Vector 290 Occ=0.000000D+00 E= 1.413670D+00 MO Center= 1.2D+00, -4.5D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 23.071377 9 C s 98 -12.166429 4 C px 97 -11.837344 4 C s 411 10.220970 16 C s 128 9.182731 5 C py 126 9.071373 5 C s 157 8.038314 6 C py 243 -7.308759 9 C px 382 -6.834028 15 O s 156 6.583090 6 C px Vector 291 Occ=0.000000D+00 E= 1.423315D+00 MO Center= 3.8D-01, 1.1D+00, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 18.278691 6 C s 184 -16.914164 7 C s 242 13.106478 9 C s 213 -9.263798 8 C s 215 8.513169 8 C py 382 -6.356508 15 O s 469 -6.310067 18 N s 243 5.278949 9 C px 326 5.084346 13 N py 126 -5.035942 5 C s Vector 292 Occ=0.000000D+00 E= 1.429437D+00 MO Center= -2.0D-01, 2.1D-01, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.345766 4 C s 242 -9.849718 9 C s 43 -8.151642 2 N s 407 5.936483 16 C s 349 -5.768233 14 O s 411 5.661185 16 C s 469 5.570715 18 N s 271 4.422402 10 C s 14 4.386135 1 O s 161 -3.484352 6 C py Vector 293 Occ=0.000000D+00 E= 1.435685D+00 MO Center= 1.6D-01, -4.7D-01, -1.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 27.737061 9 C s 97 -19.771361 4 C s 213 -16.126758 8 C s 215 9.394263 8 C py 324 8.563811 13 N s 43 8.356909 2 N s 244 7.105172 9 C py 382 -5.673573 15 O s 218 -5.422529 8 C px 126 5.017221 5 C s Vector 294 Occ=0.000000D+00 E= 1.445288D+00 MO Center= 5.0D-02, 4.3D-01, -1.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.209768 4 C s 184 -13.572226 7 C s 126 -11.645116 5 C s 128 7.293207 5 C py 156 6.481895 6 C px 218 6.183140 8 C px 99 5.861662 4 C py 325 -5.339493 13 N px 247 -4.863446 9 C px 43 -4.605300 2 N s Vector 295 Occ=0.000000D+00 E= 1.448660D+00 MO Center= -1.6D-01, 6.2D-01, -4.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 17.248320 9 C s 98 -12.855307 4 C px 128 11.443659 5 C py 155 -11.425842 6 C s 213 -7.274092 8 C s 243 -6.840452 9 C px 156 6.291510 6 C px 324 6.299842 13 N s 407 6.224491 16 C s 411 5.546842 16 C s Vector 296 Occ=0.000000D+00 E= 1.458231D+00 MO Center= 7.9D-01, -4.5D-01, 1.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 11.117230 8 C s 215 -6.979981 8 C py 411 -6.689672 16 C s 98 -6.625633 4 C px 126 -6.655547 5 C s 320 -6.563490 13 N s 243 -6.427193 9 C px 156 6.122996 6 C px 99 5.687021 4 C py 244 -5.688902 9 C py Vector 297 Occ=0.000000D+00 E= 1.467415D+00 MO Center= 2.2D-01, 2.0D-01, 2.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 18.904436 9 C s 215 14.950103 8 C py 184 -11.393054 7 C s 244 8.396623 9 C py 98 -7.552072 4 C px 378 6.504408 15 O s 213 -5.818545 8 C s 324 5.489956 13 N s 322 -5.446491 13 N py 407 -5.443095 16 C s Vector 298 Occ=0.000000D+00 E= 1.477306D+00 MO Center= -3.2D-01, 6.7D-02, -3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.490270 5 C s 155 -11.693396 6 C s 97 -6.834626 4 C s 184 5.272968 7 C s 98 5.082076 4 C px 243 4.754547 9 C px 156 -4.267557 6 C px 127 4.165872 5 C px 213 -3.879806 8 C s 465 -3.812909 18 N s Vector 299 Occ=0.000000D+00 E= 1.484738D+00 MO Center= 3.1D-01, -1.1D-01, -6.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 24.599329 5 C s 155 -14.311345 6 C s 157 12.379674 6 C py 99 -10.618750 4 C py 320 10.210336 13 N s 242 -10.102172 9 C s 184 -8.662041 7 C s 127 8.342753 5 C px 214 -7.331887 8 C px 97 -6.528675 4 C s Vector 300 Occ=0.000000D+00 E= 1.492000D+00 MO Center= -2.8D-01, -2.6D-01, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.823755 5 C s 155 -13.861332 6 C s 326 4.718703 13 N py 382 -4.728078 15 O s 407 -4.689255 16 C s 157 4.399148 6 C py 353 4.404834 14 O s 184 -4.229987 7 C s 271 -4.201132 10 C s 127 3.875957 5 C px Vector 301 Occ=0.000000D+00 E= 1.504380D+00 MO Center= -7.3D-02, -3.0D-01, -1.4D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.945833 5 C s 155 -14.230761 6 C s 213 8.991633 8 C s 157 8.557856 6 C py 184 -5.558942 7 C s 97 -5.466122 4 C s 128 5.315872 5 C py 127 5.055418 5 C px 436 -4.357869 17 O s 156 3.954915 6 C px Vector 302 Occ=0.000000D+00 E= 1.517073D+00 MO Center= -1.2D-01, -1.3D+00, -6.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.926247 6 C s 271 -6.143882 10 C s 320 5.096971 13 N s 465 -4.271079 18 N s 382 4.088971 15 O s 248 3.919009 9 C py 411 -3.799584 16 C s 326 -3.763456 13 N py 247 -3.534857 9 C px 214 -3.155912 8 C px Vector 303 Occ=0.000000D+00 E= 1.521859D+00 MO Center= -3.4D-02, -1.1D+00, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.953589 10 C s 213 -7.488702 8 C s 248 -6.339075 9 C py 242 5.552853 9 C s 155 -4.454899 6 C s 186 -4.258265 7 C py 244 4.233979 9 C py 407 4.249715 16 C s 218 -4.036851 8 C px 324 3.875973 13 N s Vector 304 Occ=0.000000D+00 E= 1.532298D+00 MO Center= 3.7D-01, 9.1D-01, -1.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 26.846454 7 C s 155 -12.817028 6 C s 407 8.579171 16 C s 156 -8.321840 6 C px 215 -8.085728 8 C py 213 -7.567370 8 C s 186 -5.616125 7 C py 469 5.594805 18 N s 214 5.563376 8 C px 187 4.579489 7 C pz Vector 305 Occ=0.000000D+00 E= 1.538012D+00 MO Center= 1.5D-01, 6.6D-01, -1.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.503375 5 C s 155 -10.968320 6 C s 184 8.399020 7 C s 242 7.074050 9 C s 97 -5.166826 4 C s 127 4.244734 5 C px 469 4.192125 18 N s 213 -3.667705 8 C s 215 3.508709 8 C py 157 3.463925 6 C py Vector 306 Occ=0.000000D+00 E= 1.557500D+00 MO Center= 5.5D-01, -3.9D-01, -7.2D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.563049 7 C s 155 -15.519691 6 C s 243 -11.480077 9 C px 407 10.460206 16 C s 214 9.092175 8 C px 156 -8.472123 6 C px 186 -8.247526 7 C py 320 -8.258653 13 N s 98 -8.187834 4 C px 185 -7.354399 7 C px Vector 307 Occ=0.000000D+00 E= 1.564522D+00 MO Center= 5.5D-01, 5.5D-01, -1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.101872 4 C s 242 -17.345649 9 C s 213 14.252378 8 C s 184 -11.742027 7 C s 243 11.334311 9 C px 411 -9.653668 16 C s 407 -9.603921 16 C s 186 9.528837 7 C py 126 -9.127418 5 C s 214 -8.846540 8 C px Vector 308 Occ=0.000000D+00 E= 1.579624D+00 MO Center= 2.8D-01, -1.0D+00, 2.3D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 31.694449 9 C s 97 -28.797607 4 C s 213 -27.735137 8 C s 126 20.835984 5 C s 155 -16.886516 6 C s 99 -13.909471 4 C py 184 13.803604 7 C s 244 12.767425 9 C py 271 -10.519234 10 C s 127 9.981580 5 C px Vector 309 Occ=0.000000D+00 E= 1.595477D+00 MO Center= -3.7D-01, 5.0D-01, -3.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.392094 5 C s 155 -7.619221 6 C s 407 -6.813511 16 C s 156 6.434425 6 C px 411 -6.203100 16 C s 131 -5.287609 5 C px 213 -5.291586 8 C s 545 -4.298199 21 H s 324 4.271335 13 N s 465 4.128220 18 N s Vector 310 Occ=0.000000D+00 E= 1.605330D+00 MO Center= -3.2D-01, -1.2D-01, -3.9D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.901383 2 N s 213 9.218719 8 C s 99 8.470524 4 C py 244 -7.980536 9 C py 126 -6.904216 5 C s 215 -5.989138 8 C py 155 5.837985 6 C s 407 -4.848424 16 C s 218 4.338592 8 C px 243 -4.128361 9 C px Vector 311 Occ=0.000000D+00 E= 1.608371D+00 MO Center= -1.8D-01, 1.1D+00, -8.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 30.120710 7 C s 97 -14.286122 4 C s 156 -13.726755 6 C px 213 -11.660853 8 C s 242 10.453749 9 C s 155 -9.518630 6 C s 185 -8.340407 7 C px 128 -7.690470 5 C py 214 7.316840 8 C px 157 -6.354408 6 C py Vector 312 Occ=0.000000D+00 E= 1.615554D+00 MO Center= 7.1D-02, 8.5D-01, -2.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 31.717924 7 C s 213 -14.335682 8 C s 156 -11.794144 6 C px 155 -10.644971 6 C s 411 -9.407167 16 C s 185 -6.249083 7 C px 180 -6.137518 7 C s 128 -6.002191 5 C py 215 -5.731539 8 C py 97 -5.582593 4 C s Vector 313 Occ=0.000000D+00 E= 1.630057D+00 MO Center= 6.6D-01, 6.6D-01, -1.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.063841 7 C s 465 -5.671467 18 N s 99 -5.593064 4 C py 156 -4.942982 6 C px 244 4.843777 9 C py 126 4.630398 5 C s 213 -4.510562 8 C s 218 -4.160850 8 C px 127 4.070918 5 C px 186 -4.035380 7 C py Vector 314 Occ=0.000000D+00 E= 1.635505D+00 MO Center= 9.5D-02, 5.2D-01, -3.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.626777 5 C s 242 10.916000 9 C s 215 8.364762 8 C py 97 -8.186479 4 C s 213 -7.561453 8 C s 99 -6.653065 4 C py 184 -5.749850 7 C s 244 5.751243 9 C py 411 5.679386 16 C s 407 4.745918 16 C s Vector 315 Occ=0.000000D+00 E= 1.642482D+00 MO Center= -7.2D-02, 5.1D-01, -5.2D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.101274 7 C s 213 -9.882882 8 C s 155 -8.712426 6 C s 244 7.247910 9 C py 99 -6.788909 4 C py 39 -6.382693 2 N s 185 -4.623292 7 C px 156 -4.370036 6 C px 214 4.272734 8 C px 180 -4.084074 7 C s Vector 316 Occ=0.000000D+00 E= 1.663355D+00 MO Center= 8.7D-02, 1.1D-01, -1.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 13.429246 9 C s 97 -9.130573 4 C s 271 -8.997984 10 C s 155 -8.827168 6 C s 184 -8.412709 7 C s 213 -8.261698 8 C s 126 7.210032 5 C s 156 5.204625 6 C px 98 -4.837209 4 C px 157 4.421531 6 C py Vector 317 Occ=0.000000D+00 E= 1.678686D+00 MO Center= -2.7D-01, -3.7D-02, -1.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.066698 7 C s 213 -10.985711 8 C s 215 -9.291379 8 C py 186 -7.692702 7 C py 324 -6.437699 13 N s 214 6.128932 8 C px 39 5.890917 2 N s 98 4.881941 4 C px 242 -4.298382 9 C s 155 -4.270660 6 C s Vector 318 Occ=0.000000D+00 E= 1.693291D+00 MO Center= 5.6D-01, -1.8D-01, 9.0D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 24.863037 7 C s 155 -19.449682 6 C s 213 -13.306422 8 C s 271 10.837572 10 C s 186 -6.476708 7 C py 156 -6.042452 6 C px 185 -5.994038 7 C px 39 5.487823 2 N s 267 -5.436607 10 C s 180 -5.362897 7 C s Vector 319 Occ=0.000000D+00 E= 1.722132D+00 MO Center= -2.4D-02, -8.8D-01, -1.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.894660 7 C s 215 -6.669451 8 C py 213 -5.603358 8 C s 271 -4.202181 10 C s 243 -4.173498 9 C px 155 -4.124591 6 C s 98 -4.059398 4 C px 186 -3.725655 7 C py 242 3.600820 9 C s 244 -3.450049 9 C py Vector 320 Occ=0.000000D+00 E= 1.742921D+00 MO Center= 3.2D-01, 6.6D-01, -5.4D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.520480 4 C s 271 -12.078080 10 C s 407 8.357393 16 C s 243 7.849503 9 C px 244 -5.151500 9 C py 99 4.814310 4 C py 403 -4.357483 16 C s 421 -4.008318 16 C dxx 190 3.876824 7 C py 465 -3.533125 18 N s Vector 321 Occ=0.000000D+00 E= 1.753321D+00 MO Center= -6.7D-02, 1.2D+00, -6.5D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.161353 4 C s 213 8.927493 8 C s 242 -8.147586 9 C s 155 7.881239 6 C s 465 -6.906136 18 N s 243 6.516742 9 C px 407 -6.455107 16 C s 215 5.764762 8 C py 214 -5.326263 8 C px 126 -4.370713 5 C s Vector 322 Occ=0.000000D+00 E= 1.761019D+00 MO Center= 1.8D-01, -5.1D-02, -6.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 58.290782 7 C s 97 -28.702465 4 C s 243 -24.672650 9 C px 215 -24.175197 8 C py 155 -23.668738 6 C s 213 -18.941154 8 C s 242 18.267767 9 C s 98 -15.341224 4 C px 186 -14.746784 7 C py 214 14.217557 8 C px Vector 323 Occ=0.000000D+00 E= 1.787155D+00 MO Center= -2.2D-02, 3.7D-01, -1.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 12.985129 9 C px 97 10.885649 4 C s 98 8.044540 4 C px 157 -7.528924 6 C py 215 7.424510 8 C py 186 7.057235 7 C py 242 -6.718062 9 C s 271 -6.485430 10 C s 407 -6.375294 16 C s 214 -6.290426 8 C px Vector 324 Occ=0.000000D+00 E= 1.788434D+00 MO Center= -1.7D-01, -3.1D-01, -5.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.492467 7 C s 242 10.190033 9 C s 243 -7.627617 9 C px 98 -7.027732 4 C px 97 -6.445984 4 C s 214 6.363724 8 C px 99 -6.156956 4 C py 39 -5.856065 2 N s 155 -5.787564 6 C s 180 -5.392943 7 C s Vector 325 Occ=0.000000D+00 E= 1.795234D+00 MO Center= 1.2D-01, -3.9D-01, -8.8D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 14.860895 9 C px 271 -12.433077 10 C s 97 9.097220 4 C s 98 9.064989 4 C px 213 -8.890027 8 C s 215 7.152506 8 C py 128 -7.021326 5 C py 156 -6.022483 6 C px 407 5.870902 16 C s 185 -5.576231 7 C px Vector 326 Occ=0.000000D+00 E= 1.805533D+00 MO Center= 1.2D-01, 6.0D-01, -3.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.665700 7 C s 407 -8.311249 16 C s 215 -7.789546 8 C py 244 -6.281229 9 C py 126 -5.550891 5 C s 271 -5.454950 10 C s 97 4.911323 4 C s 411 4.235170 16 C s 180 -4.102088 7 C s 185 4.002289 7 C px Vector 327 Occ=0.000000D+00 E= 1.827665D+00 MO Center= 1.0D+00, 1.8D-01, 2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.117025 7 C s 214 15.180379 8 C px 242 13.078475 9 C s 97 -11.973375 4 C s 155 -11.656826 6 C s 243 -7.745126 9 C px 213 -7.671259 8 C s 186 -7.232301 7 C py 321 6.917196 13 N px 320 -6.572817 13 N s Vector 328 Occ=0.000000D+00 E= 1.847274D+00 MO Center= 1.1D+00, -1.3D-01, 2.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.222927 5 C s 242 -4.833636 9 C s 324 3.753790 13 N s 271 3.395616 10 C s 321 3.088526 13 N px 466 -2.909264 18 N px 39 2.860585 2 N s 320 -2.693056 13 N s 184 2.546055 7 C s 98 2.510156 4 C px Vector 329 Occ=0.000000D+00 E= 1.853340D+00 MO Center= -3.1D-01, -8.5D-02, -2.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 43.793818 7 C s 156 -14.158482 6 C px 213 -12.931921 8 C s 98 9.672552 4 C px 180 -8.975115 7 C s 155 -8.285874 6 C s 186 -7.751620 7 C py 465 -7.710267 18 N s 242 -7.043234 9 C s 99 7.000532 4 C py Vector 330 Occ=0.000000D+00 E= 1.865210D+00 MO Center= -3.9D-01, 1.5D+00, 6.5D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.665718 7 C s 213 -10.482134 8 C s 320 -7.109714 13 N s 186 -6.988909 7 C py 465 6.570171 18 N s 214 6.198180 8 C px 155 -5.826936 6 C s 243 5.313209 9 C px 271 -5.306514 10 C s 98 4.975914 4 C px Vector 331 Occ=0.000000D+00 E= 1.881147D+00 MO Center= -9.6D-01, -1.5D+00, -3.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 23.127576 7 C s 242 -19.840671 9 C s 98 17.575773 4 C px 243 13.384531 9 C px 97 11.906508 4 C s 156 -11.450656 6 C px 128 -9.865882 5 C py 213 -6.499633 8 C s 40 -6.021427 2 N px 41 4.886914 2 N py Vector 332 Occ=0.000000D+00 E= 1.890656D+00 MO Center= 5.6D-01, 4.4D-01, 2.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.638620 5 C s 407 -6.125691 16 C s 156 5.316413 6 C px 185 4.718438 7 C px 39 4.682347 2 N s 242 4.472355 9 C s 184 4.245004 7 C s 157 4.158182 6 C py 213 -4.053370 8 C s 321 -3.943603 13 N px Vector 333 Occ=0.000000D+00 E= 1.903517D+00 MO Center= -1.0D+00, 3.1D-01, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.019097 7 C s 126 -10.461400 5 C s 156 -9.833676 6 C px 320 7.151384 13 N s 242 6.863102 9 C s 39 6.327548 2 N s 98 -5.695207 4 C px 213 -5.710853 8 C s 243 -5.022124 9 C px 185 -4.975516 7 C px Vector 334 Occ=0.000000D+00 E= 1.933613D+00 MO Center= -1.0D+00, -1.7D-01, -1.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.751637 2 N s 465 -15.259140 18 N s 184 11.211617 7 C s 156 -7.631428 6 C px 128 -7.115956 5 C py 98 6.590638 4 C px 469 5.717999 18 N s 97 -5.256676 4 C s 186 -5.175504 7 C py 215 -5.156474 8 C py Vector 335 Occ=0.000000D+00 E= 1.945086D+00 MO Center= 6.2D-01, -3.9D-01, 1.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -13.537166 7 C s 126 12.890161 5 C s 465 -8.039040 18 N s 99 -7.756672 4 C py 157 6.847325 6 C py 214 -4.992380 8 C px 127 4.271976 5 C px 215 4.064294 8 C py 180 3.648014 7 C s 39 -3.619395 2 N s Vector 336 Occ=0.000000D+00 E= 1.962615D+00 MO Center= 5.2D-01, -5.1D-01, 1.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.136083 5 C s 465 -10.096402 18 N s 157 9.064856 6 C py 99 -8.486606 4 C py 98 8.277802 4 C px 243 7.333581 9 C px 320 6.998738 13 N s 214 -6.266286 8 C px 127 5.564279 5 C px 242 -5.158592 9 C s Vector 337 Occ=0.000000D+00 E= 1.975821D+00 MO Center= 7.3D-01, -4.3D-01, 1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 22.586027 7 C s 320 -21.288008 13 N s 39 14.471842 2 N s 214 10.442562 8 C px 321 7.432641 13 N px 155 -6.625466 6 C s 215 -6.079838 8 C py 242 -6.109985 9 C s 156 -5.713452 6 C px 97 -5.003830 4 C s Vector 338 Occ=0.000000D+00 E= 1.990579D+00 MO Center= 2.5D-01, -5.3D-01, 2.8D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 11.887571 9 C s 213 -8.483019 8 C s 320 -8.258169 13 N s 214 8.187498 8 C px 271 7.628041 10 C s 98 -6.920035 4 C px 244 6.859894 9 C py 186 -5.424652 7 C py 243 -4.301819 9 C px 256 4.274973 9 C dxx Vector 339 Occ=0.000000D+00 E= 2.009354D+00 MO Center= -8.9D-03, 5.4D-01, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 44.120205 7 C s 320 -16.695156 13 N s 214 12.449528 8 C px 213 -11.697554 8 C s 180 -10.619715 7 C s 155 -10.387921 6 C s 156 -9.975791 6 C px 465 -6.916566 18 N s 324 6.859985 13 N s 198 -6.543357 7 C dxx Vector 340 Occ=0.000000D+00 E= 2.032950D+00 MO Center= -1.0D+00, -2.2D-01, -2.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.670796 7 C s 97 7.565485 4 C s 242 -7.320588 9 C s 243 6.793325 9 C px 98 5.421802 4 C px 465 -5.107145 18 N s 141 4.890605 5 C dxy 39 4.357539 2 N s 157 4.134170 6 C py 155 -3.418451 6 C s Vector 341 Occ=0.000000D+00 E= 2.061479D+00 MO Center= -9.2D-01, -2.1D+00, -4.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.318216 7 C s 407 -2.981074 16 C s 320 2.658703 13 N s 214 -2.506983 8 C px 186 2.341235 7 C py 411 -1.999635 16 C s 97 1.815798 4 C s 219 1.717871 8 C py 126 -1.586577 5 C s 242 -1.418701 9 C s Vector 342 Occ=0.000000D+00 E= 2.080777D+00 MO Center= -4.1D-01, 1.1D+00, 2.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 9.435993 8 C py 243 6.962665 9 C px 186 6.731798 7 C py 320 6.552331 13 N s 214 -6.000938 8 C px 126 5.027314 5 C s 98 4.044314 4 C px 411 -3.935461 16 C s 407 -3.480603 16 C s 185 -3.424460 7 C px Vector 343 Occ=0.000000D+00 E= 2.091418D+00 MO Center= -7.2D-01, 1.5D+00, 1.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 21.257262 7 C s 213 -12.841338 8 C s 156 -7.487363 6 C px 244 6.660678 9 C py 214 6.514431 8 C px 242 6.345808 9 C s 155 -6.289250 6 C s 185 -5.778795 7 C px 215 4.860670 8 C py 180 -4.134497 7 C s Vector 344 Occ=0.000000D+00 E= 2.119862D+00 MO Center= 1.7D-01, -1.9D-01, 9.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.703146 5 C s 155 -6.712966 6 C s 184 6.690298 7 C s 465 -6.039085 18 N s 320 -3.744838 13 N s 97 -3.700508 4 C s 257 -3.509301 9 C dxy 469 3.522809 18 N s 127 3.372232 5 C px 39 -3.330727 2 N s Vector 345 Occ=0.000000D+00 E= 2.145397D+00 MO Center= 1.5D+00, -1.1D+00, 2.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.585961 5 C s 213 -7.530964 8 C s 320 6.670914 13 N s 155 -6.611376 6 C s 242 6.625299 9 C s 157 4.938604 6 C py 97 -4.660575 4 C s 244 4.119365 9 C py 184 4.034862 7 C s 349 -3.920667 14 O s Vector 346 Occ=0.000000D+00 E= 2.149594D+00 MO Center= 1.4D+00, -1.9D-01, 4.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 12.394789 13 N s 213 -6.245346 8 C s 184 6.191704 7 C s 215 5.397753 8 C py 349 -5.183213 14 O s 155 -4.859575 6 C s 126 4.758166 5 C s 156 -4.450223 6 C px 214 -4.047011 8 C px 99 -3.846669 4 C py Vector 347 Occ=0.000000D+00 E= 2.173033D+00 MO Center= 9.7D-01, 7.7D-01, 4.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 10.432854 6 C s 184 -10.049462 7 C s 126 -8.786142 5 C s 242 -7.552069 9 C s 97 7.100292 4 C s 320 -6.524141 13 N s 213 5.376921 8 C s 243 4.221855 9 C px 349 3.995905 14 O s 99 3.846157 4 C py Vector 348 Occ=0.000000D+00 E= 2.200373D+00 MO Center= 5.0D-01, -6.4D-01, 1.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 20.991771 7 C s 320 -12.311512 13 N s 214 10.062677 8 C px 155 -8.092781 6 C s 242 7.868356 9 C s 97 -5.606907 4 C s 213 -5.525380 8 C s 180 -5.193099 7 C s 271 -4.974014 10 C s 186 -4.786898 7 C py Vector 349 Occ=0.000000D+00 E= 2.205734D+00 MO Center= -2.2D-02, 1.8D-01, 1.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.214478 7 C s 215 -9.662754 8 C py 186 -9.257638 7 C py 155 -7.895965 6 C s 213 -6.430150 8 C s 465 -5.616628 18 N s 214 5.368123 8 C px 112 -5.331325 4 C dxy 157 5.153855 6 C py 320 -5.094557 13 N s Vector 350 Occ=0.000000D+00 E= 2.228695D+00 MO Center= -7.5D-01, -3.6D-01, -7.6D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.009776 5 C s 155 -5.680638 6 C s 97 -4.752136 4 C s 544 4.662955 21 H s 140 -4.343959 5 C dxx 184 4.354094 7 C s 469 3.955622 18 N s 170 -3.651754 6 C dxy 242 3.068360 9 C s 98 -2.985237 4 C px Vector 351 Occ=0.000000D+00 E= 2.238426D+00 MO Center= -1.1D+00, 4.4D-01, -1.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 544 -4.610530 21 H s 140 4.531963 5 C dxx 215 4.107427 8 C py 465 -3.687261 18 N s 469 -3.471099 18 N s 170 3.240120 6 C dxy 242 3.065784 9 C s 213 -3.019270 8 C s 185 -2.673335 7 C px 498 2.675802 19 O s Vector 352 Occ=0.000000D+00 E= 2.261617D+00 MO Center= 1.4D+00, -5.0D-01, 3.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.567321 4 C s 184 -8.411601 7 C s 126 -7.473580 5 C s 242 -6.999872 9 C s 243 6.682346 9 C px 39 5.823244 2 N s 99 5.597971 4 C py 155 5.335324 6 C s 436 4.965393 17 O s 213 4.926290 8 C s Vector 353 Occ=0.000000D+00 E= 2.291000D+00 MO Center= -4.9D-01, -4.9D-01, 2.9D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.080863 7 C s 39 6.803678 2 N s 320 -4.427901 13 N s 436 -4.435597 17 O s 155 -3.655816 6 C s 214 3.599114 8 C px 411 -3.361124 16 C s 126 2.921762 5 C s 465 -2.686354 18 N s 156 -2.513111 6 C px Vector 354 Occ=0.000000D+00 E= 2.304724D+00 MO Center= 1.2D-01, 1.2D+00, 4.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.099701 7 C s 213 -8.440224 8 C s 155 -7.312201 6 C s 97 -6.117157 4 C s 214 5.269480 8 C px 242 5.239262 9 C s 156 -4.719332 6 C px 180 -4.731235 7 C s 186 -4.705427 7 C py 126 4.384038 5 C s Vector 355 Occ=0.000000D+00 E= 2.329770D+00 MO Center= -5.6D-01, 5.1D-01, 1.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.062477 6 C s 126 -5.280167 5 C s 97 4.577259 4 C s 242 -4.254760 9 C s 184 -4.186676 7 C s 39 3.766690 2 N s 243 3.272224 9 C px 469 -3.279718 18 N s 98 2.647958 4 C px 186 2.633494 7 C py Vector 356 Occ=0.000000D+00 E= 2.341535D+00 MO Center= 3.6D-01, 1.9D-01, 3.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 7.642475 16 C s 436 7.443155 17 O s 126 -6.891021 5 C s 242 -6.844220 9 C s 244 -6.815981 9 C py 215 -5.736284 8 C py 39 5.328644 2 N s 213 5.179371 8 C s 184 -5.102819 7 C s 324 4.575473 13 N s Vector 357 Occ=0.000000D+00 E= 2.436226D+00 MO Center= 7.0D-01, -4.4D-01, 1.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 6.325668 14 O s 184 6.019893 7 C s 215 -4.798402 8 C py 465 -4.614117 18 N s 324 4.521838 13 N s 322 4.432393 13 N py 39 -3.881639 2 N s 242 -3.620173 9 C s 353 -3.321366 14 O s 213 3.281100 8 C s Vector 358 Occ=0.000000D+00 E= 2.440831D+00 MO Center= 1.3D-01, 9.8D-01, 5.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 6.949218 16 C s 584 5.542071 25 H s 186 -5.019523 7 C py 214 4.604950 8 C px 320 -4.379237 13 N s 440 4.349385 17 O s 465 -4.204910 18 N s 190 -3.819289 7 C py 215 -3.659085 8 C py 469 3.425353 18 N s Vector 359 Occ=0.000000D+00 E= 2.474751D+00 MO Center= 4.0D-01, 6.0D-01, 4.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.254679 7 C s 244 6.653856 9 C py 215 6.491024 8 C py 185 -6.291662 7 C px 156 -5.983220 6 C px 411 -5.111339 16 C s 584 -5.065080 25 H s 271 4.814742 10 C s 214 4.748960 8 C px 436 4.278936 17 O s Vector 360 Occ=0.000000D+00 E= 2.512187D+00 MO Center= -1.4D+00, -1.0D+00, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 -6.716782 9 C px 39 6.286732 2 N s 215 -6.245024 8 C py 68 -5.810683 3 O s 10 -5.681315 1 O s 98 -4.802936 4 C px 465 4.477506 18 N s 43 -4.228995 2 N s 244 -4.232596 9 C py 97 -3.785896 4 C s Vector 361 Occ=0.000000D+00 E= 2.518397D+00 MO Center= -8.5D-01, 6.1D-01, -6.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 8.681090 18 N s 184 7.793214 7 C s 411 -6.153158 16 C s 469 -5.103441 18 N s 523 -5.085238 20 O s 494 -4.525833 19 O s 349 4.362220 14 O s 97 3.976669 4 C s 242 -3.454724 9 C s 99 3.210224 4 C py Vector 362 Occ=0.000000D+00 E= 2.545429D+00 MO Center= -9.7D-02, 8.3D-01, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 6.669833 19 O s 467 -5.053323 18 N py 349 4.155041 14 O s 68 -4.052801 3 O s 186 3.582286 7 C py 156 3.355859 6 C px 213 3.326678 8 C s 324 3.170326 13 N s 353 -3.038940 14 O s 496 -2.975370 19 O py Vector 363 Occ=0.000000D+00 E= 2.560304D+00 MO Center= -1.5D+00, -3.0D-01, -3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 8.696068 9 C s 523 -7.246896 20 O s 10 6.734405 1 O s 98 -6.121951 4 C px 40 5.961359 2 N px 466 -5.678749 18 N px 184 -5.252376 7 C s 68 -5.125803 3 O s 157 4.743715 6 C py 244 4.723357 9 C py Vector 364 Occ=0.000000D+00 E= 2.578070D+00 MO Center= 8.5D-02, -4.9D-01, 2.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.024843 5 C s 184 7.323995 7 C s 40 -6.186641 2 N px 10 -6.114019 1 O s 99 -5.833972 4 C py 68 5.703839 3 O s 98 5.615541 4 C px 378 -4.806801 15 O s 244 4.303160 9 C py 155 -4.271985 6 C s Vector 365 Occ=0.000000D+00 E= 2.588775D+00 MO Center= 1.7D+00, 4.9D-01, 4.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.933022 7 C s 378 -10.018544 15 O s 215 -6.985051 8 C py 126 -5.340006 5 C s 320 5.289933 13 N s 322 4.995280 13 N py 326 4.783073 13 N py 321 4.724741 13 N px 382 -4.460481 15 O s 523 4.295764 20 O s Vector 366 Occ=0.000000D+00 E= 2.603507D+00 MO Center= 5.4D-01, -1.3D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.697152 9 C s 98 -5.905557 4 C px 68 -5.144984 3 O s 126 -5.129213 5 C s 243 -4.913388 9 C px 97 -4.724133 4 C s 40 4.395356 2 N px 466 4.068983 18 N px 157 -4.007692 6 C py 494 -3.934764 19 O s Vector 367 Occ=0.000000D+00 E= 2.638231D+00 MO Center= 9.1D-01, -9.3D-01, 1.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.408790 7 C s 126 -4.207558 5 C s 157 -3.996992 6 C py 411 -3.760780 16 C s 213 -3.728170 8 C s 191 -3.688882 7 C pz 466 3.674010 18 N px 494 -3.309801 19 O s 215 -3.034321 8 C py 180 -2.924507 7 C s Vector 368 Occ=0.000000D+00 E= 2.656312D+00 MO Center= 2.9D-01, 4.3D-01, 7.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.194289 5 C s 382 -4.376644 15 O s 324 3.785573 13 N s 184 3.558179 7 C s 98 3.445036 4 C px 320 3.417767 13 N s 218 -3.391245 8 C px 411 3.025217 16 C s 326 2.873505 13 N py 378 -2.756490 15 O s Vector 369 Occ=0.000000D+00 E= 2.690326D+00 MO Center= 2.5D-01, -1.9D-01, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.444431 7 C s 213 -6.991343 8 C s 155 -6.832919 6 C s 324 -5.752997 13 N s 214 5.260744 8 C px 244 5.265695 9 C py 242 5.037586 9 C s 185 -4.744902 7 C px 156 -4.580923 6 C px 191 -4.390453 7 C pz Vector 370 Occ=0.000000D+00 E= 2.719421D+00 MO Center= -1.2D+00, -1.5D+00, -4.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 7.867542 9 C px 43 -6.514661 2 N s 320 6.327179 13 N s 411 -6.016909 16 C s 469 -5.621470 18 N s 97 5.197686 4 C s 126 5.180688 5 C s 213 -4.818750 8 C s 98 4.465844 4 C px 39 -3.865528 2 N s Vector 371 Occ=0.000000D+00 E= 2.731437D+00 MO Center= -2.4D-01, -8.0D-01, -5.4D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.099959 9 C s 271 3.889609 10 C s 244 3.711175 9 C py 39 -3.569313 2 N s 98 -3.253284 4 C px 43 -3.030605 2 N s 112 -2.960465 4 C dxy 215 2.942240 8 C py 140 -2.922113 5 C dxx 114 2.749032 4 C dyy Vector 372 Occ=0.000000D+00 E= 2.744554D+00 MO Center= -1.1D+00, 8.0D-01, -1.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 469 -9.817204 18 N s 184 9.211195 7 C s 411 -8.066965 16 C s 498 6.034995 19 O s 465 -5.876005 18 N s 161 5.380478 6 C py 43 4.934019 2 N s 215 -4.957670 8 C py 39 4.839848 2 N s 97 -4.823155 4 C s Vector 373 Occ=0.000000D+00 E= 2.785369D+00 MO Center= -1.3D-01, 1.8D+00, 1.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 5.466048 16 C s 155 4.161881 6 C s 326 -3.862051 13 N py 218 3.492245 8 C px 382 3.248803 15 O s 184 -3.200243 7 C s 247 -2.968576 9 C px 190 -2.718759 7 C py 585 2.681221 25 H s 465 -2.532580 18 N s Vector 374 Occ=0.000000D+00 E= 2.854174D+00 MO Center= -4.8D-01, -6.4D-01, -1.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.383138 7 C s 213 -2.665510 8 C s 97 -1.960505 4 C s 215 -1.365322 8 C py 125 1.236004 5 C pz 302 -1.237258 12 H s 128 -1.175213 5 C py 241 -1.125290 9 C pz 186 -1.066304 7 C py 274 -1.010060 10 C pz Vector 375 Occ=0.000000D+00 E= 2.864396D+00 MO Center= -7.4D-01, -1.4D-01, -2.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.563861 7 C s 156 -3.163229 6 C px 469 -3.069514 18 N s 157 -2.630259 6 C py 98 2.506148 4 C px 411 -2.505106 16 C s 126 -2.434722 5 C s 128 -2.353172 5 C py 242 -2.296520 9 C s 39 2.128420 2 N s Vector 376 Occ=0.000000D+00 E= 2.908645D+00 MO Center= 9.0D-01, 1.5D+00, -8.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -11.668649 7 C s 126 10.876277 5 C s 157 7.256224 6 C py 156 6.233924 6 C px 242 6.237582 9 C s 218 -4.993333 8 C px 39 -4.658123 2 N s 128 4.376964 5 C py 99 -4.295720 4 C py 127 4.185227 5 C px Vector 377 Occ=0.000000D+00 E= 2.958173D+00 MO Center= 5.9D-01, 1.0D+00, -3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 5.394997 16 C s 324 5.099466 13 N s 43 3.048902 2 N s 382 -2.521347 15 O s 436 -2.503864 17 O s 469 2.394656 18 N s 564 2.391587 23 H s 188 -2.305935 7 C s 353 -2.297714 14 O s 248 -2.230775 9 C py Vector 378 Occ=0.000000D+00 E= 2.988963D+00 MO Center= 3.4D-01, -2.4D-01, -7.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -3.250889 9 C s 126 -3.190242 5 C s 97 3.140791 4 C s 155 3.081858 6 C s 190 2.880382 7 C py 43 -2.734789 2 N s 469 -2.575246 18 N s 411 -2.116076 16 C s 527 1.982483 20 O s 72 1.795062 3 O s Vector 379 Occ=0.000000D+00 E= 2.999883D+00 MO Center= 1.8D-01, -7.6D-01, 1.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.301514 5 C s 97 -6.191556 4 C s 324 6.121488 13 N s 43 5.728417 2 N s 155 -5.012108 6 C s 242 4.176012 9 C s 411 3.891130 16 C s 353 -3.817144 14 O s 127 3.781706 5 C px 72 -3.161434 3 O s Vector 380 Occ=0.000000D+00 E= 3.027311D+00 MO Center= 3.1D-01, 1.6D+00, -1.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 12.399553 8 C py 244 6.407750 9 C py 242 5.980787 9 C s 185 -5.672873 7 C px 126 5.491596 5 C s 99 -5.358240 4 C py 190 -4.537300 7 C py 155 -4.413567 6 C s 243 4.201627 9 C px 574 -3.867158 24 H s Vector 381 Occ=0.000000D+00 E= 3.040229D+00 MO Center= 5.8D-01, -4.1D-01, 2.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 7.085958 13 N s 353 -6.726534 14 O s 349 5.168277 14 O s 43 4.006253 2 N s 320 -3.620872 13 N s 326 -3.324058 13 N py 126 -2.879495 5 C s 184 2.886837 7 C s 243 -2.680733 9 C px 271 2.651646 10 C s Vector 382 Occ=0.000000D+00 E= 3.089185D+00 MO Center= -1.4D-01, -2.1D-01, -1.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.289978 4 C s 469 1.808122 18 N s 191 -1.773293 7 C pz 498 -1.738542 19 O s 184 1.488912 7 C s 407 -1.465804 16 C s 494 1.341976 19 O s 554 1.195714 22 H s 43 -1.169599 2 N s 241 1.124506 9 C pz Vector 383 Occ=0.000000D+00 E= 3.109818D+00 MO Center= -4.4D-01, -3.5D-01, -1.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.124188 5 C s 155 -7.716494 6 C s 97 -7.592543 4 C s 213 -6.072978 8 C s 184 5.919403 7 C s 14 -5.835452 1 O s 127 5.525416 5 C px 44 -4.809963 2 N px 72 4.634525 3 O s 527 -4.524962 20 O s Vector 384 Occ=0.000000D+00 E= 3.141165D+00 MO Center= 5.7D-01, 4.4D-01, -2.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 5.220794 8 C s 407 -4.737105 16 C s 186 3.589341 7 C py 215 3.087506 8 C py 72 2.789329 3 O s 191 -2.541884 7 C pz 382 -2.366757 15 O s 155 2.347416 6 C s 564 2.339473 23 H s 242 -2.270195 9 C s Vector 385 Occ=0.000000D+00 E= 3.172858D+00 MO Center= 1.1D+00, -1.4D+00, 8.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 3.466459 8 C py 302 -2.171942 12 H s 185 -2.072881 7 C px 242 2.078417 9 C s 498 2.059409 19 O s 289 1.963541 10 C dyz 184 -1.907382 7 C s 43 -1.846332 2 N s 14 1.805938 1 O s 244 1.794823 9 C py Vector 386 Occ=0.000000D+00 E= 3.177631D+00 MO Center= 4.9D-01, 9.5D-03, -2.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 7.242767 9 C s 126 5.929851 5 C s 469 -5.462036 18 N s 213 -5.119442 8 C s 244 4.950137 9 C py 155 -4.641855 6 C s 215 4.643709 8 C py 324 -4.060205 13 N s 99 -3.931480 4 C py 184 -3.914773 7 C s Vector 387 Occ=0.000000D+00 E= 3.193029D+00 MO Center= 2.4D-02, -1.2D+00, -2.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.885114 2 N s 349 -7.617696 14 O s 353 5.651632 14 O s 271 5.171944 10 C s 72 -5.144609 3 O s 527 4.633314 20 O s 523 -4.219009 20 O s 14 -3.824470 1 O s 10 3.797844 1 O s 155 3.795502 6 C s Vector 388 Occ=0.000000D+00 E= 3.202413D+00 MO Center= -3.6D-01, 3.0D-01, -1.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 469 -10.088943 18 N s 184 9.347215 7 C s 97 -7.800401 4 C s 243 -6.289463 9 C px 14 -5.548651 1 O s 155 -5.353304 6 C s 498 5.105794 19 O s 215 -5.015174 8 C py 43 4.863394 2 N s 382 -4.662840 15 O s Vector 389 Occ=0.000000D+00 E= 3.222227D+00 MO Center= 1.3D-01, 4.6D-01, -4.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.039330 7 C s 527 -4.702374 20 O s 469 4.088845 18 N s 324 3.923292 13 N s 523 3.857134 20 O s 382 -3.644554 15 O s 407 -3.317786 16 C s 156 -3.267897 6 C px 320 -3.091298 13 N s 180 -2.835747 7 C s Vector 390 Occ=0.000000D+00 E= 3.243410D+00 MO Center= 1.0D-01, -5.0D-01, -2.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.488271 1 O s 72 -6.736346 3 O s 324 -6.545095 13 N s 44 5.095217 2 N px 382 5.050908 15 O s 10 -4.571527 1 O s 68 4.230910 3 O s 378 -3.849098 15 O s 527 -3.670996 20 O s 242 -3.570397 9 C s Vector 391 Occ=0.000000D+00 E= 3.256805D+00 MO Center= 1.2D+00, 5.6D-01, -9.9D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 14.659992 15 O s 326 -10.320272 13 N py 353 -7.989091 14 O s 378 -7.995423 15 O s 324 -6.725889 13 N s 349 5.763365 14 O s 243 5.562843 9 C px 271 -5.197395 10 C s 97 5.139653 4 C s 218 4.674193 8 C px Vector 392 Occ=0.000000D+00 E= 3.263753D+00 MO Center= -3.4D-02, 6.5D-01, -1.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 7.275645 15 O s 527 6.256949 20 O s 498 -5.806414 19 O s 523 -4.919888 20 O s 326 -4.750645 13 N py 324 -4.701833 13 N s 155 -4.614937 6 C s 378 -4.246185 15 O s 494 4.184914 19 O s 126 3.977331 5 C s Vector 393 Occ=0.000000D+00 E= 3.280661D+00 MO Center= -9.2D-01, -4.0D-01, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.439593 1 O s 382 -8.448866 15 O s 10 -7.670853 1 O s 72 -7.300095 3 O s 326 6.931469 13 N py 44 6.883981 2 N px 498 -6.298165 19 O s 527 5.466015 20 O s 353 5.075955 14 O s 494 4.854213 19 O s Vector 394 Occ=0.000000D+00 E= 3.285525D+00 MO Center= -6.2D-01, 9.8D-01, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.927142 7 C s 498 10.729351 19 O s 494 -9.222891 19 O s 527 -6.022662 20 O s 14 5.561020 1 O s 324 -5.293751 13 N s 470 -5.070900 18 N px 10 -4.514914 1 O s 97 -4.521731 4 C s 215 -4.416541 8 C py Vector 395 Occ=0.000000D+00 E= 3.301824D+00 MO Center= -8.3D-01, -6.0D-01, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.197364 2 N s 243 8.274349 9 C px 68 8.220067 3 O s 184 -7.237155 7 C s 72 -7.096492 3 O s 97 6.862284 4 C s 527 -6.781566 20 O s 523 6.057429 20 O s 98 5.888908 4 C px 215 5.745140 8 C py Vector 396 Occ=0.000000D+00 E= 3.307816D+00 MO Center= -2.6D-01, 4.2D-01, -1.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 498 7.641933 19 O s 97 7.477630 4 C s 215 7.339867 8 C py 243 7.363399 9 C px 494 -6.787381 19 O s 469 -4.664826 18 N s 98 4.463242 4 C px 186 4.314094 7 C py 126 -4.087148 5 C s 157 -3.829061 6 C py Vector 397 Occ=0.000000D+00 E= 3.330024D+00 MO Center= -7.2D-01, -4.2D-01, -1.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.718959 2 N s 72 -6.515983 3 O s 103 5.960664 4 C py 68 4.525115 3 O s 132 -4.355716 5 C py 126 -4.151044 5 C s 411 4.079730 16 C s 190 -3.681070 7 C py 498 3.659016 19 O s 353 -3.360586 14 O s Vector 398 Occ=0.000000D+00 E= 3.344758D+00 MO Center= 2.6D-01, -4.2D-01, 4.5D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 9.585519 9 C px 97 8.362616 4 C s 382 -6.642931 15 O s 324 6.607700 13 N s 98 6.167452 4 C px 215 5.889231 8 C py 271 -5.517558 10 C s 155 5.138408 6 C s 469 -5.007059 18 N s 378 4.766376 15 O s Vector 399 Occ=0.000000D+00 E= 3.359379D+00 MO Center= 3.5D-01, 3.6D-01, -8.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.893569 10 C s 155 -3.317726 6 C s 469 3.010397 18 N s 349 -2.934879 14 O s 97 -2.911313 4 C s 161 -2.827267 6 C py 72 2.561161 3 O s 324 -2.314794 13 N s 353 2.295142 14 O s 219 -2.241836 8 C py Vector 400 Occ=0.000000D+00 E= 3.363307D+00 MO Center= -1.6D-01, -9.6D-01, -6.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.465060 7 C s 271 -9.336590 10 C s 126 8.082945 5 C s 68 5.906050 3 O s 72 -5.874684 3 O s 469 -5.830500 18 N s 155 -5.034953 6 C s 349 5.032412 14 O s 14 4.990463 1 O s 243 4.458968 9 C px Vector 401 Occ=0.000000D+00 E= 3.388228D+00 MO Center= 4.4D-01, 3.8D-01, 3.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 -5.841590 15 O s 97 5.543233 4 C s 436 -5.297634 17 O s 72 4.478723 3 O s 324 4.408349 13 N s 68 -4.311234 3 O s 440 4.183869 17 O s 126 -4.065326 5 C s 378 3.602211 15 O s 326 3.572312 13 N py Vector 402 Occ=0.000000D+00 E= 3.393145D+00 MO Center= 3.2D-01, -5.5D-01, -5.2D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.346114 4 C s 324 -7.806346 13 N s 382 5.828295 15 O s 126 -5.364711 5 C s 155 5.113241 6 C s 98 4.192058 4 C px 218 4.036092 8 C px 243 3.998985 9 C px 213 3.627568 8 C s 242 -3.500530 9 C s Vector 403 Occ=0.000000D+00 E= 3.418150D+00 MO Center= 2.5D-01, -2.2D-01, -4.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.257973 6 C s 126 -6.582782 5 C s 242 -5.770026 9 C s 271 5.584573 10 C s 469 -5.406083 18 N s 43 4.261092 2 N s 382 -3.894279 15 O s 218 -3.770276 8 C px 324 3.508528 13 N s 436 3.504366 17 O s Vector 404 Occ=0.000000D+00 E= 3.448273D+00 MO Center= 6.6D-01, -4.3D-01, -3.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.244756 7 C s 242 -4.283833 9 C s 469 -4.251268 18 N s 324 -4.033048 13 N s 186 -3.698004 7 C py 215 -3.151982 8 C py 320 -3.128050 13 N s 382 3.033992 15 O s 214 2.898034 8 C px 98 2.709307 4 C px Vector 405 Occ=0.000000D+00 E= 3.456061D+00 MO Center= 2.8D-01, -4.8D-01, 7.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.917832 4 C s 243 6.049284 9 C px 213 -5.695793 8 C s 324 4.443012 13 N s 184 -4.388940 7 C s 43 -3.844578 2 N s 126 3.708632 5 C s 436 -3.455754 17 O s 320 3.114230 13 N s 98 2.904976 4 C px Vector 406 Occ=0.000000D+00 E= 3.479874D+00 MO Center= 2.1D-01, 4.6D-02, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.473341 4 C s 184 -11.582934 7 C s 243 6.972533 9 C px 155 6.781292 6 C s 407 6.312628 16 C s 411 5.632324 16 C s 126 -5.222919 5 C s 271 -5.115239 10 C s 127 -4.629435 5 C px 242 -4.489627 9 C s Vector 407 Occ=0.000000D+00 E= 3.486527D+00 MO Center= 6.5D-01, 9.3D-01, -5.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 8.034447 16 C s 184 -6.501474 7 C s 407 5.888250 16 C s 469 3.777167 18 N s 191 3.141792 7 C pz 215 3.071367 8 C py 403 -3.053082 16 C s 188 -2.691774 7 C s 324 2.687497 13 N s 410 2.444938 16 C pz Vector 408 Occ=0.000000D+00 E= 3.504092D+00 MO Center= 5.0D-01, 2.5D-02, -1.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 16.063579 7 C s 97 -13.408547 4 C s 155 -12.353041 6 C s 126 11.256603 5 C s 243 -7.332055 9 C px 407 6.755481 16 C s 214 6.701183 8 C px 242 6.726866 9 C s 186 -6.278149 7 C py 213 -6.224341 8 C s Vector 409 Occ=0.000000D+00 E= 3.518288D+00 MO Center= 4.0D-01, -7.8D-02, -1.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 7.555910 16 C s 411 6.280307 16 C s 186 -4.395132 7 C py 184 -3.162773 7 C s 215 -2.611490 8 C py 157 2.586643 6 C py 243 -2.297515 9 C px 191 2.181578 7 C pz 410 2.139590 16 C pz 188 -2.069174 7 C s Vector 410 Occ=0.000000D+00 E= 3.521084D+00 MO Center= 3.7D-01, -6.9D-02, 7.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 8.433605 17 O s 184 -6.267905 7 C s 243 5.700898 9 C px 271 -5.720283 10 C s 97 5.323973 4 C s 126 -3.929122 5 C s 320 3.850570 13 N s 411 3.673864 16 C s 214 -3.650620 8 C px 407 3.405368 16 C s Vector 411 Occ=0.000000D+00 E= 3.547759D+00 MO Center= 3.8D-01, -1.3D+00, 1.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.406481 7 C s 97 -4.752969 4 C s 243 -3.138411 9 C px 214 2.656237 8 C px 320 -2.543738 13 N s 292 -2.442648 11 H s 155 -2.320263 6 C s 215 -2.125807 8 C py 270 2.107199 10 C pz 324 -2.095077 13 N s Vector 412 Occ=0.000000D+00 E= 3.569568D+00 MO Center= 3.0D-01, -2.7D-01, -9.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.640867 7 C s 213 -7.060942 8 C s 156 -3.347400 6 C px 99 -3.303393 4 C py 155 -2.999726 6 C s 126 2.656077 5 C s 244 2.607879 9 C py 127 2.586596 5 C px 243 2.577355 9 C px 436 -2.329591 17 O s Vector 413 Occ=0.000000D+00 E= 3.579298D+00 MO Center= 5.7D-01, 8.3D-01, -3.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.992601 6 C s 242 -5.624278 9 C s 97 4.448858 4 C s 184 -4.054678 7 C s 126 -3.440122 5 C s 554 2.656467 22 H s 213 2.494175 8 C s 440 -2.451000 17 O s 436 2.301211 17 O s 157 -2.231701 6 C py Vector 414 Occ=0.000000D+00 E= 3.586129D+00 MO Center= 4.1D-01, 7.8D-01, -3.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.692122 4 C s 126 -3.224387 5 C s 469 2.811621 18 N s 436 -2.374672 17 O s 161 -2.249278 6 C py 243 2.206559 9 C px 127 -2.071292 5 C px 554 -1.916965 22 H s 302 1.830427 12 H s 564 1.745026 23 H s Vector 415 Occ=0.000000D+00 E= 3.606367D+00 MO Center= 4.7D-02, -7.1D-02, -2.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.925547 7 C s 215 -7.107249 8 C py 243 -4.429650 9 C px 349 4.394196 14 O s 155 -4.356726 6 C s 97 -4.293989 4 C s 186 -4.026803 7 C py 214 3.711397 8 C px 98 -3.240345 4 C px 436 -3.213441 17 O s Vector 416 Occ=0.000000D+00 E= 3.612007D+00 MO Center= 6.4D-01, -1.1D-01, -1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.961564 7 C s 349 -4.182926 14 O s 436 -3.063320 17 O s 469 -2.618870 18 N s 272 2.440574 10 C px 218 2.422009 8 C px 320 2.411186 13 N s 243 2.228617 9 C px 187 2.128903 7 C pz 247 -2.099162 9 C px Vector 417 Occ=0.000000D+00 E= 3.616202D+00 MO Center= -4.1D-02, 2.3D-02, -2.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.989621 7 C s 97 -7.506826 4 C s 155 -7.056368 6 C s 98 -5.740523 4 C px 242 5.690438 9 C s 215 -5.278644 8 C py 243 -5.215319 9 C px 436 -4.320780 17 O s 180 -3.276652 7 C s 244 -3.055558 9 C py Vector 418 Occ=0.000000D+00 E= 3.634377D+00 MO Center= 3.2D-01, 3.2D-01, -2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 2.953492 14 O s 187 2.922735 7 C pz 191 2.797411 7 C pz 326 2.788175 13 N py 574 -2.585850 24 H s 465 2.383518 18 N s 215 -2.180209 8 C py 161 -2.154792 6 C py 292 -2.139691 11 H s 469 2.020244 18 N s Vector 419 Occ=0.000000D+00 E= 3.651386D+00 MO Center= 3.4D-01, 1.1D-01, -1.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 4.957641 6 C px 128 3.832557 5 C py 184 -3.553041 7 C s 185 3.355213 7 C px 215 -3.042371 8 C py 97 2.908670 4 C s 436 2.795731 17 O s 324 -2.524629 13 N s 157 2.324887 6 C py 127 -1.958986 5 C px Vector 420 Occ=0.000000D+00 E= 3.666892D+00 MO Center= 7.8D-01, -1.0D+00, 6.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -4.706105 9 C s 155 4.456791 6 C s 213 4.392152 8 C s 353 -3.756025 14 O s 126 -3.278102 5 C s 228 -2.805382 8 C dxy 184 -2.743090 7 C s 378 -2.732050 15 O s 324 2.689377 13 N s 322 2.675242 13 N py Vector 421 Occ=0.000000D+00 E= 3.679389D+00 MO Center= 1.3D-01, -1.6D-01, -1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 3.752798 5 C py 157 3.662245 6 C py 97 3.633058 4 C s 99 3.298351 4 C py 186 -3.217691 7 C py 242 -3.075982 9 C s 215 -2.801079 8 C py 244 -2.470696 9 C py 320 -2.447685 13 N s 353 2.324464 14 O s Vector 422 Occ=0.000000D+00 E= 3.682747D+00 MO Center= 6.3D-01, 6.3D-01, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.899605 8 C py 186 4.573894 7 C py 184 -4.237219 7 C s 320 3.865748 13 N s 243 2.690473 9 C px 244 2.671675 9 C py 126 2.596298 5 C s 185 -2.479832 7 C px 242 2.374792 9 C s 99 -2.121481 4 C py Vector 423 Occ=0.000000D+00 E= 3.692518D+00 MO Center= 1.7D-02, 6.2D-04, -7.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.361223 7 C s 213 -4.922901 8 C s 155 -4.892516 6 C s 156 -3.830231 6 C px 436 -3.222222 17 O s 185 -2.995086 7 C px 199 2.418691 7 C dxy 97 -2.247204 4 C s 186 -2.117061 7 C py 271 -1.991130 10 C s Vector 424 Occ=0.000000D+00 E= 3.699158D+00 MO Center= 7.6D-02, 4.3D-01, -3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.158140 4 C s 213 5.893801 8 C s 155 -4.568405 6 C s 184 -3.816611 7 C s 242 -3.306005 9 C s 185 -3.139634 7 C px 43 -3.025107 2 N s 128 2.949338 5 C py 186 2.865984 7 C py 324 -2.794427 13 N s Vector 425 Occ=0.000000D+00 E= 3.719715D+00 MO Center= 2.5D-01, 4.0D-02, -2.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 7.481905 8 C s 242 -6.725658 9 C s 244 -6.165089 9 C py 214 -5.938073 8 C px 184 -4.135712 7 C s 320 3.530468 13 N s 243 3.491350 9 C px 186 3.029315 7 C py 97 2.883048 4 C s 271 -2.521442 10 C s Vector 426 Occ=0.000000D+00 E= 3.737073D+00 MO Center= 2.7D-01, 7.0D-01, -2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.728721 7 C s 155 -9.139295 6 C s 411 -8.235602 16 C s 213 -5.214064 8 C s 191 -3.965227 7 C pz 407 -3.944379 16 C s 215 -3.548091 8 C py 436 -3.174978 17 O s 97 -3.138545 4 C s 243 -3.013206 9 C px Vector 427 Occ=0.000000D+00 E= 3.744097D+00 MO Center= 2.9D-01, 5.0D-01, -1.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.716515 7 C s 213 -7.503601 8 C s 155 -6.219242 6 C s 214 5.077486 8 C px 411 -5.023176 16 C s 244 4.534344 9 C py 156 -4.213753 6 C px 186 -3.639514 7 C py 271 3.515497 10 C s 320 -2.732022 13 N s Vector 428 Occ=0.000000D+00 E= 3.761792D+00 MO Center= 4.6D-01, 3.7D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.751259 9 C s 126 3.401240 5 C s 324 -3.407321 13 N s 353 2.534171 14 O s 243 2.469847 9 C px 155 -2.410738 6 C s 271 -2.245597 10 C s 574 2.250987 24 H s 200 -1.831429 7 C dxz 326 1.776103 13 N py Vector 429 Occ=0.000000D+00 E= 3.783255D+00 MO Center= -9.0D-01, -2.7D-01, -2.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.984602 8 C py 243 2.718935 9 C px 191 2.158424 7 C pz 407 -1.979209 16 C s 411 1.894876 16 C s 186 1.842368 7 C py 469 1.766784 18 N s 184 -1.621063 7 C s 97 1.602004 4 C s 242 1.528190 9 C s Vector 430 Occ=0.000000D+00 E= 3.804484D+00 MO Center= 9.6D-01, -3.5D-01, 1.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 15.509541 7 C s 242 13.376106 9 C s 213 -11.117284 8 C s 155 -6.526720 6 C s 97 -5.948331 4 C s 156 -5.278297 6 C px 353 3.981502 14 O s 244 3.804193 9 C py 271 -3.716014 10 C s 214 3.667654 8 C px Vector 431 Occ=0.000000D+00 E= 3.810229D+00 MO Center= 4.7D-01, -7.3D-02, -1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.867838 7 C s 213 -6.322313 8 C s 97 -5.635330 4 C s 242 4.482898 9 C s 215 -4.017345 8 C py 186 -3.492522 7 C py 155 -3.343439 6 C s 214 2.906966 8 C px 243 -2.769134 9 C px 156 -2.278794 6 C px Vector 432 Occ=0.000000D+00 E= 3.819059D+00 MO Center= 6.1D-01, 3.0D-01, -7.4D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.820234 9 C s 215 3.845997 8 C py 243 3.208301 9 C px 271 -2.965901 10 C s 213 -2.367878 8 C s 184 -2.174718 7 C s 320 2.169694 13 N s 353 2.171513 14 O s 564 2.010489 23 H s 220 -1.870909 8 C pz Vector 433 Occ=0.000000D+00 E= 3.850610D+00 MO Center= 1.2D-01, -1.1D-02, -5.8D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 5.757961 8 C s 184 -4.566850 7 C s 155 4.407769 6 C s 161 -2.322327 6 C py 411 2.280236 16 C s 436 -2.038410 17 O s 469 1.973559 18 N s 219 -1.921093 8 C py 187 1.895683 7 C pz 126 -1.739599 5 C s Vector 434 Occ=0.000000D+00 E= 3.862594D+00 MO Center= 9.5D-02, 6.0D-01, -2.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.699013 7 C s 242 6.648506 9 C s 97 -5.146635 4 C s 155 -5.059444 6 C s 243 -4.788508 9 C px 98 -4.263312 4 C px 215 -3.547769 8 C py 324 -3.281512 13 N s 156 -3.040434 6 C px 186 -2.907176 7 C py Vector 435 Occ=0.000000D+00 E= 3.888948D+00 MO Center= 1.2D-01, 7.0D-01, -2.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.892501 7 C s 215 -5.953442 8 C py 155 -5.554823 6 C s 243 -5.538316 9 C px 186 -5.410544 7 C py 97 -4.839367 4 C s 214 3.875134 8 C px 213 -3.800347 8 C s 242 3.663684 9 C s 98 -3.617048 4 C px Vector 436 Occ=0.000000D+00 E= 3.913570D+00 MO Center= 1.2D+00, 1.8D+00, -8.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 3.672179 8 C py 185 -2.980716 7 C px 243 2.942472 9 C px 189 -2.278696 7 C px 156 -2.143900 6 C px 126 -2.053674 5 C s 160 1.965041 6 C px 97 1.892801 4 C s 157 -1.867510 6 C py 470 -1.852632 18 N px Vector 437 Occ=0.000000D+00 E= 3.927307D+00 MO Center= 7.9D-01, -4.7D-01, -7.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 5.630489 9 C px 213 -4.670269 8 C s 271 -4.357475 10 C s 411 3.524596 16 C s 186 -3.196266 7 C py 97 3.143305 4 C s 184 -3.122570 7 C s 98 2.772002 4 C px 215 2.520739 8 C py 228 2.522516 8 C dxy Vector 438 Occ=0.000000D+00 E= 3.939825D+00 MO Center= 4.3D-01, -8.2D-01, 3.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.730726 4 C s 184 -12.452405 7 C s 155 10.501122 6 C s 243 10.053888 9 C px 242 -9.669215 9 C s 126 -8.815283 5 C s 98 6.825977 4 C px 213 5.763517 8 C s 271 -5.185656 10 C s 244 -5.014452 9 C py Vector 439 Occ=0.000000D+00 E= 3.955708D+00 MO Center= 8.6D-01, -9.5D-02, 4.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 3.470818 4 C px 155 -3.274457 6 C s 411 3.091091 16 C s 185 -2.742461 7 C px 243 2.733543 9 C px 126 2.266242 5 C s 184 2.102082 7 C s 190 -1.990055 7 C py 156 -1.970857 6 C px 128 -1.815223 5 C py Vector 440 Occ=0.000000D+00 E= 3.977111D+00 MO Center= 6.0D-01, -2.6D-02, 3.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 7.441156 9 C s 97 -6.537400 4 C s 98 -5.331871 4 C px 243 -5.152543 9 C px 213 -4.826068 8 C s 186 -3.707012 7 C py 126 3.349167 5 C s 157 2.823248 6 C py 271 2.625987 10 C s 155 -2.598737 6 C s Vector 441 Occ=0.000000D+00 E= 3.985172D+00 MO Center= 5.1D-01, -1.1D+00, -1.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.468319 7 C s 220 -2.212976 8 C pz 436 -2.188860 17 O s 324 -2.093587 13 N s 411 -2.042138 16 C s 218 1.988521 8 C px 191 1.814963 7 C pz 249 1.757060 9 C pz 213 -1.376140 8 C s 162 -1.300920 6 C pz Vector 442 Occ=0.000000D+00 E= 3.992563D+00 MO Center= -1.4D+00, -1.3D-01, -3.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.498066 4 C s 242 -4.397454 9 C s 243 3.899107 9 C px 126 -2.997452 5 C s 98 2.930904 4 C px 155 2.813710 6 C s 411 2.738746 16 C s 271 -2.214231 10 C s 244 -2.023030 9 C py 214 -1.955997 8 C px Vector 443 Occ=0.000000D+00 E= 4.001346D+00 MO Center= 4.5D-02, -5.7D-01, -5.4D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.456542 5 C s 213 -8.240596 8 C s 97 -6.537634 4 C s 155 -6.339875 6 C s 242 6.187906 9 C s 244 5.618784 9 C py 184 5.257997 7 C s 214 5.065908 8 C px 99 -4.342811 4 C py 256 -3.436156 9 C dxx Vector 444 Occ=0.000000D+00 E= 4.020125D+00 MO Center= 3.8D-02, 8.5D-02, -7.0D-04, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.795323 7 C s 213 -11.159555 8 C s 242 9.418044 9 C s 97 -6.569917 4 C s 156 -6.464699 6 C px 126 -4.168109 5 C s 155 -3.935973 6 C s 140 3.064497 5 C dxx 544 -2.934207 21 H s 112 -2.774384 4 C dxy Vector 445 Occ=0.000000D+00 E= 4.057937D+00 MO Center= 5.2D-01, 1.4D+00, -2.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.494378 7 C s 411 -7.437299 16 C s 155 -5.947210 6 C s 242 -3.556854 9 C s 215 -3.268137 8 C py 190 3.114694 7 C py 180 -2.598994 7 C s 156 -2.520539 6 C px 436 -2.352251 17 O s 188 2.282268 7 C s Vector 446 Occ=0.000000D+00 E= 4.070064D+00 MO Center= -3.2D-02, -1.1D-01, -5.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.453971 5 C s 184 5.153971 7 C s 97 -5.008932 4 C s 122 -4.969779 5 C s 155 -4.055270 6 C s 143 -3.202845 5 C dyy 114 3.153355 4 C dyy 93 3.042421 4 C s 215 -3.054627 8 C py 140 -2.921554 5 C dxx Vector 447 Occ=0.000000D+00 E= 4.086746D+00 MO Center= 6.1D-01, 1.0D+00, -3.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.712707 7 C s 155 -7.484185 6 C s 242 -5.566334 9 C s 126 4.021547 5 C s 215 -3.475867 8 C py 353 -2.665374 14 O s 99 -2.532120 4 C py 98 2.502826 4 C px 326 -2.478964 13 N py 238 2.462401 9 C s Vector 448 Occ=0.000000D+00 E= 4.114689D+00 MO Center= 3.5D-01, 3.0D-01, -3.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.641139 7 C s 126 -5.007905 5 C s 97 3.829234 4 C s 140 -3.130117 5 C dxx 544 3.084728 21 H s 155 2.932915 6 C s 157 -2.926387 6 C py 180 -2.770453 7 C s 271 -2.691958 10 C s 213 -2.616880 8 C s Vector 449 Occ=0.000000D+00 E= 4.125446D+00 MO Center= 1.9D-01, 4.8D-01, -8.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.307524 7 C s 213 4.910542 8 C s 243 -4.689098 9 C px 97 -4.255927 4 C s 155 -3.968414 6 C s 98 -3.663299 4 C px 151 3.116675 6 C s 143 -3.015197 5 C dyy 169 2.637668 6 C dxx 126 -2.594213 5 C s Vector 450 Occ=0.000000D+00 E= 4.144190D+00 MO Center= 1.2D-01, 1.1D+00, -2.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.294721 9 C s 213 -3.406647 8 C s 157 2.967914 6 C py 184 -2.978988 7 C s 128 2.635986 5 C py 98 -2.580779 4 C px 126 2.463957 5 C s 407 2.345089 16 C s 544 2.195396 21 H s 243 -2.179209 9 C px Vector 451 Occ=0.000000D+00 E= 4.159456D+00 MO Center= 6.4D-01, 1.3D+00, -2.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.384983 7 C s 215 -6.686219 8 C py 242 -5.796572 9 C s 126 -4.077981 5 C s 213 -3.736314 8 C s 186 -3.396286 7 C py 218 -2.814874 8 C px 189 2.528654 7 C px 243 -2.332779 9 C px 180 -2.308388 7 C s Vector 452 Occ=0.000000D+00 E= 4.173772D+00 MO Center= 4.1D-01, 6.0D-02, -1.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.764997 5 C s 97 -11.395038 4 C s 184 8.001744 7 C s 242 7.396825 9 C s 155 -7.325396 6 C s 213 -7.074195 8 C s 99 -4.917098 4 C py 127 4.854513 5 C px 186 -4.177322 7 C py 157 3.526987 6 C py Vector 453 Occ=0.000000D+00 E= 4.187674D+00 MO Center= 2.7D-01, 1.1D+00, -7.0D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.677022 7 C s 213 -7.601358 8 C s 155 -6.818544 6 C s 126 5.474355 5 C s 186 -5.147946 7 C py 214 4.461397 8 C px 244 3.052098 9 C py 97 -3.013292 4 C s 242 2.958731 9 C s 320 -2.545453 13 N s Vector 454 Occ=0.000000D+00 E= 4.208540D+00 MO Center= 1.1D+00, 1.7D+00, -7.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.930753 7 C s 155 -8.087367 6 C s 213 -6.394545 8 C s 97 -6.156749 4 C s 126 5.303180 5 C s 156 -3.500697 6 C px 215 -3.144844 8 C py 180 -2.991418 7 C s 324 2.855036 13 N s 218 -2.771189 8 C px Vector 455 Occ=0.000000D+00 E= 4.215450D+00 MO Center= 7.6D-01, 1.1D+00, -8.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 6.533467 8 C s 215 5.222045 8 C py 186 4.567976 7 C py 184 -4.076185 7 C s 243 3.427873 9 C px 185 -3.407949 7 C px 214 -3.127834 8 C px 271 -2.684340 10 C s 98 2.500294 4 C px 242 -2.121189 9 C s Vector 456 Occ=0.000000D+00 E= 4.235408D+00 MO Center= 1.4D-01, 6.1D-01, -2.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.362525 4 C s 243 3.971657 9 C px 544 3.719969 21 H s 140 -3.534369 5 C dxx 98 3.057082 4 C px 186 3.057488 7 C py 242 -2.932609 9 C s 407 -2.920916 16 C s 170 -2.899271 6 C dxy 93 -2.487723 4 C s Vector 457 Occ=0.000000D+00 E= 4.259762D+00 MO Center= 7.2D-01, -9.6D-01, 1.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.341242 7 C s 271 -6.040723 10 C s 213 -4.068959 8 C s 242 3.514993 9 C s 126 -3.020368 5 C s 238 -2.926372 9 C s 273 -2.792212 10 C py 143 -2.666402 5 C dyy 215 -2.633018 8 C py 267 2.580618 10 C s Vector 458 Occ=0.000000D+00 E= 4.281971D+00 MO Center= 4.9D-01, -1.2D+00, 6.9D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.105206 4 C s 242 -4.580164 9 C s 184 4.330536 7 C s 215 -4.228918 8 C py 349 3.437667 14 O s 186 -3.349775 7 C py 272 -3.158235 10 C px 320 -3.100643 13 N s 214 2.539130 8 C px 128 2.286877 5 C py Vector 459 Occ=0.000000D+00 E= 4.301336D+00 MO Center= 4.6D-01, -4.4D-01, 2.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.360619 4 C s 184 -5.822797 7 C s 243 5.241360 9 C px 215 4.347095 8 C py 271 -4.342694 10 C s 213 4.169422 8 C s 214 -3.275877 8 C px 186 2.924499 7 C py 324 -2.913610 13 N s 189 -2.897327 7 C px Vector 460 Occ=0.000000D+00 E= 4.326542D+00 MO Center= 8.5D-01, 2.6D-01, 4.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 11.104074 8 C s 242 -7.617718 9 C s 184 -5.401031 7 C s 271 5.225226 10 C s 186 4.957442 7 C py 243 -4.590210 9 C px 244 -3.689614 9 C py 155 2.947253 6 C s 126 -2.892365 5 C s 99 2.805723 4 C py Vector 461 Occ=0.000000D+00 E= 4.361433D+00 MO Center= -2.4D-01, 1.6D+00, -5.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 3.159094 9 C px 98 2.964767 4 C px 99 -2.927418 4 C py 170 -2.648131 6 C dxy 407 2.536092 16 C s 126 2.515370 5 C s 186 2.441986 7 C py 244 2.348084 9 C py 215 2.073108 8 C py 218 -2.072516 8 C px Vector 462 Occ=0.000000D+00 E= 4.395708D+00 MO Center= 6.8D-01, 1.4D+00, -7.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.074978 7 C s 213 -5.897166 8 C s 155 -5.016928 6 C s 97 -4.954466 4 C s 436 -4.609780 17 O s 180 -3.408662 7 C s 243 -3.062123 9 C px 215 -2.616478 8 C py 156 -2.598819 6 C px 190 -2.295335 7 C py Vector 463 Occ=0.000000D+00 E= 4.444255D+00 MO Center= 4.9D-02, -1.0D+00, -2.9D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.275713 7 C s 215 -6.828878 8 C py 155 -4.389560 6 C s 213 -3.729105 8 C s 243 -3.560949 9 C px 186 -3.059009 7 C py 98 -2.867099 4 C px 228 2.685021 8 C dxy 44 -2.669655 2 N px 112 -2.660775 4 C dxy Vector 464 Occ=0.000000D+00 E= 4.471259D+00 MO Center= -1.3D-01, -6.0D-01, -1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.447727 7 C s 242 -5.184222 9 C s 215 -4.936621 8 C py 143 -4.140542 5 C dyy 170 3.867060 6 C dxy 156 -3.790924 6 C px 98 3.750468 4 C px 128 -3.358618 5 C py 186 -3.146842 7 C py 257 -2.924852 9 C dxy Vector 465 Occ=0.000000D+00 E= 4.508675D+00 MO Center= -1.0D+00, 2.1D-01, -1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.284399 7 C s 128 -7.708885 5 C py 156 -7.130017 6 C px 257 -6.099751 9 C dxy 98 5.718194 4 C px 157 -5.355236 6 C py 213 -4.950487 8 C s 244 4.598733 9 C py 112 -4.510661 4 C dxy 214 4.202275 8 C px Vector 466 Occ=0.000000D+00 E= 4.539874D+00 MO Center= 2.2D-01, 2.5D-01, -1.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.985945 7 C s 242 -4.557854 9 C s 271 -2.952672 10 C s 411 2.792131 16 C s 324 -2.590617 13 N s 215 -2.297894 8 C py 180 -2.046237 7 C s 353 1.985812 14 O s 186 -1.948404 7 C py 243 1.951820 9 C px Vector 467 Occ=0.000000D+00 E= 4.548555D+00 MO Center= -5.3D-01, -2.6D-01, -1.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 7.294173 9 C px 98 6.557926 4 C px 128 -5.706937 5 C py 271 -5.627185 10 C s 257 5.338523 9 C dxy 97 5.160645 4 C s 215 4.263376 8 C py 155 3.856308 6 C s 242 -3.680549 9 C s 156 -3.532143 6 C px Vector 468 Occ=0.000000D+00 E= 4.640013D+00 MO Center= 4.4D-01, 2.7D-01, -1.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.797993 7 C s 126 7.440704 5 C s 155 -7.468498 6 C s 213 -6.026077 8 C s 97 -4.470700 4 C s 257 -4.257457 9 C dxy 180 -4.231698 7 C s 112 -4.185552 4 C dxy 230 4.165939 8 C dyy 242 4.127695 9 C s Vector 469 Occ=0.000000D+00 E= 4.696882D+00 MO Center= -6.9D-01, 9.6D-01, -1.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.231310 7 C s 257 -4.117752 9 C dxy 180 -3.746498 7 C s 230 3.633787 8 C dyy 122 -2.985571 5 C s 544 2.890233 21 H s 93 2.729708 4 C s 215 -2.742519 8 C py 143 -2.686506 5 C dyy 209 2.638146 8 C s Vector 470 Occ=0.000000D+00 E= 4.718819D+00 MO Center= -4.4D-01, -6.4D-01, -4.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.913650 5 C s 243 -3.869966 9 C px 271 3.870784 10 C s 98 -3.236524 4 C px 544 -3.031619 21 H s 97 -2.910806 4 C s 140 2.799488 5 C dxx 157 2.711360 6 C py 128 2.690719 5 C py 114 -2.656044 4 C dyy Vector 471 Occ=0.000000D+00 E= 4.808833D+00 MO Center= -5.3D-01, 2.1D-01, -1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.792267 7 C s 243 -2.357489 9 C px 215 -2.093751 8 C py 465 -1.965736 18 N s 382 1.778063 15 O s 324 -1.725645 13 N s 407 1.553017 16 C s 170 -1.505448 6 C dxy 97 -1.488826 4 C s 242 -1.482621 9 C s Vector 472 Occ=0.000000D+00 E= 4.824198D+00 MO Center= -1.7D-01, -8.0D-01, -5.8D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 2.631213 13 N s 126 2.525577 5 C s 465 -2.323413 18 N s 184 2.154463 7 C s 324 -2.071547 13 N s 39 -2.018926 2 N s 382 1.821209 15 O s 242 -1.779515 9 C s 215 -1.756429 8 C py 190 -1.525072 7 C py Vector 473 Occ=0.000000D+00 E= 4.827777D+00 MO Center= -5.4D-01, -3.2D-01, -2.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.771069 2 N s 465 -2.380785 18 N s 170 -2.209190 6 C dxy 257 2.041517 9 C dxy 143 1.959345 5 C dyy 213 1.916770 8 C s 111 -1.720524 4 C dxx 238 1.582548 9 C s 99 1.573941 4 C py 157 1.548667 6 C py Vector 474 Occ=0.000000D+00 E= 4.831457D+00 MO Center= -1.1D+00, -1.6D+00, -3.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.701185 2 N s 155 2.142226 6 C s 242 -1.799916 9 C s 213 1.648637 8 C s 126 -1.543877 5 C s 98 1.515729 4 C px 411 -1.508278 16 C s 55 1.270504 2 N dxz 257 1.216002 9 C dxy 49 -1.188495 2 N dxz Vector 475 Occ=0.000000D+00 E= 4.846228D+00 MO Center= -1.3D+00, 5.2D-02, -2.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.683844 5 C s 477 1.309454 18 N dyz 483 -1.262411 18 N dyz 51 1.098459 2 N dyz 465 -1.101496 18 N s 57 -1.078593 2 N dyz 97 -1.054368 4 C s 184 1.051156 7 C s 407 -0.937547 16 C s 111 0.870943 4 C dxx Vector 476 Occ=0.000000D+00 E= 4.866185D+00 MO Center= 9.0D-01, 5.2D-02, 1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.417587 5 C s 39 -2.471011 2 N s 242 2.476844 9 C s 155 -2.446165 6 C s 411 2.232415 16 C s 257 -1.565612 9 C dxy 143 -1.533395 5 C dyy 170 1.505256 6 C dxy 99 -1.396668 4 C py 332 -1.400373 13 N dyz Vector 477 Occ=0.000000D+00 E= 4.875387D+00 MO Center= -4.9D-01, 1.1D+00, 3.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -2.389082 6 C s 126 2.260612 5 C s 242 2.162979 9 C s 128 1.920730 5 C py 98 -1.813765 4 C px 243 -1.427837 9 C px 481 1.426955 18 N dxz 475 -1.378028 18 N dxz 39 -1.256874 2 N s 156 1.251831 6 C px Vector 478 Occ=0.000000D+00 E= 4.907190D+00 MO Center= 2.1D+00, -1.7D-01, 4.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.393976 7 C s 336 -1.867831 13 N dxz 411 -1.745634 16 C s 330 1.673116 13 N dxz 407 -1.338788 16 C s 320 -1.280429 13 N s 242 -1.202763 9 C s 155 -1.080275 6 C s 213 0.943529 8 C s 382 -0.905886 15 O s Vector 479 Occ=0.000000D+00 E= 4.911474D+00 MO Center= 1.5D+00, -9.5D-01, 2.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.129725 7 C s 320 -4.881660 13 N s 324 3.097164 13 N s 214 2.951652 8 C px 321 2.932314 13 N px 213 2.550691 8 C s 267 2.481464 10 C s 382 -2.461163 15 O s 228 -2.438741 8 C dxy 257 2.448721 9 C dxy Vector 480 Occ=0.000000D+00 E= 4.998695D+00 MO Center= 2.0D+00, -1.4D+00, 3.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 1.950521 16 C s 278 1.581520 10 C pz 249 -1.525316 9 C pz 348 -1.359646 14 O pz 304 1.118758 12 H s 344 1.067464 14 O pz 294 -1.059229 11 H s 352 0.968855 14 O pz 440 0.941672 17 O s 104 0.906911 4 C pz Vector 481 Occ=0.000000D+00 E= 5.001581D+00 MO Center= -2.3D+00, -2.2D+00, -7.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 -1.366367 13 N s 9 1.349922 1 O pz 5 -1.095523 1 O pz 411 -0.978851 16 C s 13 -0.929481 1 O pz 249 0.869161 9 C pz 191 -0.845284 7 C pz 162 0.818865 6 C pz 218 0.793049 8 C px 469 0.689806 18 N s Vector 482 Occ=0.000000D+00 E= 5.006835D+00 MO Center= -2.1D+00, 1.2D+00, -3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.406471 7 C s 131 -2.023542 5 C px 180 -1.720944 7 C s 465 -1.671956 18 N s 140 1.515255 5 C dxx 320 -1.478116 13 N s 170 1.391424 6 C dxy 544 -1.336588 21 H s 98 1.262046 4 C px 126 1.170414 5 C s Vector 483 Occ=0.000000D+00 E= 5.011932D+00 MO Center= -9.9D-01, 7.9D-01, -1.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.020983 7 C s 324 2.814268 13 N s 180 -2.494440 7 C s 126 2.233142 5 C s 170 2.058225 6 C dxy 320 -2.065206 13 N s 218 -1.898888 8 C px 527 1.857351 20 O s 140 1.792495 5 C dxx 131 -1.721266 5 C px Vector 484 Occ=0.000000D+00 E= 5.019442D+00 MO Center= 2.2D-01, -1.3D+00, -6.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 1.712701 16 C s 126 -1.313931 5 C s 104 -1.076115 4 C pz 170 -1.012571 6 C dxy 67 -0.990562 3 O pz 184 -0.928071 7 C s 320 0.926097 13 N s 46 0.859555 2 N pz 140 -0.854936 5 C dxx 157 -0.853173 6 C py Vector 485 Occ=0.000000D+00 E= 5.023924D+00 MO Center= 1.4D+00, -1.6D+00, 1.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 1.861978 16 C s 324 1.182782 13 N s 67 0.953081 3 O pz 188 -0.928226 7 C s 191 0.923985 7 C pz 377 0.911591 15 O pz 162 -0.837307 6 C pz 219 -0.815127 8 C py 189 -0.771868 7 C px 63 -0.760669 3 O pz Vector 486 Occ=0.000000D+00 E= 5.037707D+00 MO Center= -5.4D-01, 2.5D+00, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 411 2.200449 16 C s 219 -1.613649 8 C py 185 1.429414 7 C px 161 -1.288767 6 C py 157 1.205467 6 C py 493 1.199749 19 O pz 465 -1.162020 18 N s 320 1.129914 13 N s 186 -1.108690 7 C py 126 1.035890 5 C s Vector 487 Occ=0.000000D+00 E= 5.051859D+00 MO Center= 1.0D+00, -1.6D+00, 9.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.951421 8 C px 324 -1.880541 13 N s 465 1.711127 18 N s 382 1.669339 15 O s 278 1.438046 10 C pz 94 1.254999 4 C px 141 -1.207158 5 C dxy 320 -1.209511 13 N s 283 1.105280 10 C dyz 239 1.080507 9 C px Vector 488 Occ=0.000000D+00 E= 5.064982D+00 MO Center= 6.6D-01, -5.2D-01, 1.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 2.839858 15 O s 465 2.726553 18 N s 324 -2.356241 13 N s 218 2.156991 8 C px 320 -2.157532 13 N s 326 -1.937163 13 N py 141 -1.881292 5 C dxy 94 1.813844 4 C px 155 -1.768581 6 C s 239 1.540380 9 C px Vector 489 Occ=0.000000D+00 E= 5.073821D+00 MO Center= -9.7D-01, 9.0D-02, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 3.869295 8 C px 382 3.143225 15 O s 14 -2.858033 1 O s 44 -2.809100 2 N px 248 -2.748363 9 C py 325 -2.426527 13 N px 247 -2.295351 9 C px 465 -2.235702 18 N s 155 2.168561 6 C s 326 -2.148027 13 N py Vector 490 Occ=0.000000D+00 E= 5.088361D+00 MO Center= 1.4D-01, -2.6D-01, -6.6D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.900396 9 C s 97 -2.568236 4 C s 14 -2.164104 1 O s 184 2.155884 7 C s 382 -2.141120 15 O s 243 -2.114851 9 C px 44 -1.957814 2 N px 469 -1.806697 18 N s 72 1.771387 3 O s 186 -1.638562 7 C py Vector 491 Occ=0.000000D+00 E= 5.106010D+00 MO Center= -1.3D+00, 5.7D-01, -3.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.218002 1 O s 132 -4.080143 5 C py 44 4.047001 2 N px 498 4.062852 19 O s 527 -3.723911 20 O s 470 -3.607685 18 N px 161 3.494827 6 C py 471 -3.190097 18 N py 72 -2.548186 3 O s 102 -2.380681 4 C px Vector 492 Occ=0.000000D+00 E= 5.126598D+00 MO Center= -6.4D-01, 2.0D+00, -6.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.278991 7 C s 469 5.143734 18 N s 97 -3.609680 4 C s 213 -3.169647 8 C s 155 -2.934449 6 C s 242 2.823954 9 C s 527 -2.738734 20 O s 156 -2.253184 6 C px 214 2.219342 8 C px 218 -2.221876 8 C px Vector 493 Occ=0.000000D+00 E= 5.136060D+00 MO Center= 9.7D-01, 1.6D+00, -6.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.580394 7 C s 126 2.687343 5 C s 190 2.332060 7 C py 320 -2.112275 13 N s 465 -1.852501 18 N s 498 1.798000 19 O s 157 1.769631 6 C py 198 -1.761536 7 C dxx 112 -1.740905 4 C dxy 411 -1.747967 16 C s Vector 494 Occ=0.000000D+00 E= 5.153691D+00 MO Center= -9.9D-01, -2.9D+00, -4.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.409952 2 N s 72 -4.969684 3 O s 103 3.985947 4 C py 45 -3.515602 2 N py 243 -3.384038 9 C px 98 -3.186015 4 C px 184 -2.831068 7 C s 271 2.814697 10 C s 97 -2.659535 4 C s 132 -2.443526 5 C py Vector 495 Occ=0.000000D+00 E= 5.191938D+00 MO Center= -5.7D-01, 2.4D+00, -3.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 469 5.663718 18 N s 498 -4.053510 19 O s 184 3.290229 7 C s 161 -3.172301 6 C py 471 2.701770 18 N py 170 -1.648695 6 C dxy 155 -1.605277 6 C s 213 -1.581177 8 C s 324 -1.582454 13 N s 103 -1.423441 4 C py Vector 496 Occ=0.000000D+00 E= 5.216470D+00 MO Center= -6.8D-01, -1.9D-01, -1.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.729133 2 N s 465 4.518028 18 N s 411 -3.473015 16 C s 242 -3.312787 9 C s 469 -3.234726 18 N s 126 -3.194825 5 C s 184 -2.996769 7 C s 218 2.933845 8 C px 382 2.889284 15 O s 326 -2.556811 13 N py Vector 497 Occ=0.000000D+00 E= 5.281331D+00 MO Center= 9.7D-01, 1.2D+00, 8.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.916223 7 C s 155 -6.717349 6 C s 213 -6.046191 8 C s 242 4.418261 9 C s 411 -4.057532 16 C s 156 -3.780406 6 C px 185 -3.570621 7 C px 126 3.362856 5 C s 97 -3.340243 4 C s 320 -3.279372 13 N s Vector 498 Occ=0.000000D+00 E= 5.336621D+00 MO Center= 1.6D+00, 2.4D-01, 5.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 5.995198 13 N s 324 -4.417777 13 N s 243 3.874904 9 C px 214 -3.846293 8 C px 271 -3.164313 10 C s 335 -3.037654 13 N dxy 465 -2.831384 18 N s 257 -2.656769 9 C dxy 126 2.409278 5 C s 228 -2.218884 8 C dxy Vector 499 Occ=0.000000D+00 E= 5.359634D+00 MO Center= -5.9D-01, 2.2D-01, -1.7D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.766915 7 C s 465 -7.460274 18 N s 39 7.215039 2 N s 156 -4.414325 6 C px 186 -3.337496 7 C py 242 -2.777374 9 C s 155 -2.720281 6 C s 271 2.678121 10 C s 97 -2.652780 4 C s 128 -2.584386 5 C py Vector 500 Occ=0.000000D+00 E= 5.401831D+00 MO Center= 1.3D+00, -6.2D-01, 2.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.134788 4 C s 242 -6.591439 9 C s 39 6.317704 2 N s 243 4.989953 9 C px 99 4.653969 4 C py 244 -4.598138 9 C py 271 -4.602929 10 C s 155 4.254849 6 C s 98 4.173419 4 C px 465 -3.905255 18 N s Vector 501 Occ=0.000000D+00 E= 5.455379D+00 MO Center= -1.2D+00, 2.4D-01, -1.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 5.175140 13 N s 214 -4.166080 8 C px 126 4.049609 5 C s 184 -3.371525 7 C s 99 -2.854828 4 C py 157 2.580075 6 C py 54 -2.234718 2 N dxy 243 2.196780 9 C px 321 -2.075481 13 N px 39 -1.887458 2 N s Vector 502 Occ=0.000000D+00 E= 5.489795D+00 MO Center= -6.1D-02, 1.7D-01, 6.3D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 7.601436 13 N s 184 -6.032335 7 C s 39 -4.319306 2 N s 126 3.475055 5 C s 214 -3.349042 8 C px 99 -3.142433 4 C py 480 -2.581845 18 N dxy 185 2.490318 7 C px 215 2.469230 8 C py 156 2.439161 6 C px Vector 503 Occ=0.000000D+00 E= 5.528523D+00 MO Center= -1.0D+00, -7.6D-01, -2.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 4.348184 13 N s 112 -3.263392 4 C dxy 184 2.943767 7 C s 54 2.488151 2 N dxy 213 -2.353358 8 C s 156 -2.139330 6 C px 39 -2.103416 2 N s 155 -2.083114 6 C s 242 -2.066318 9 C s 480 1.898631 18 N dxy Vector 504 Occ=0.000000D+00 E= 5.535325D+00 MO Center= -4.0D-02, 3.3D-01, 9.7D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.958353 7 C s 320 -4.963633 13 N s 180 -4.221595 7 C s 214 4.126073 8 C px 257 -4.038956 9 C dxy 112 -3.914132 4 C dxy 228 -3.223868 8 C dxy 155 -3.030890 6 C s 230 2.783943 8 C dyy 215 -2.698164 8 C py Vector 505 Occ=0.000000D+00 E= 5.648317D+00 MO Center= -4.8D-01, -4.2D-01, 1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.606514 7 C s 155 -3.080265 6 C s 213 -3.044818 8 C s 180 -2.743387 7 C s 140 2.520570 5 C dxx 112 2.438940 4 C dxy 242 2.413292 9 C s 114 -2.254238 4 C dyy 215 -2.140159 8 C py 98 -1.996553 4 C px Vector 506 Occ=0.000000D+00 E= 5.684709D+00 MO Center= -2.1D-01, 1.0D+00, 5.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.387009 7 C s 155 -5.881243 6 C s 126 4.330995 5 C s 213 -4.321509 8 C s 97 -3.010152 4 C s 436 -3.007736 17 O s 215 -2.698445 8 C py 243 -2.456300 9 C px 180 -2.233421 7 C s 186 -2.217390 7 C py Vector 507 Occ=0.000000D+00 E= 5.746191D+00 MO Center= 1.9D+00, -1.1D+00, 3.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 5.869093 9 C px 271 -5.718042 10 C s 98 3.607365 4 C px 97 3.559945 4 C s 126 -2.486876 5 C s 256 -2.376125 9 C dxx 155 2.253364 6 C s 111 2.069940 4 C dxx 157 -1.976653 6 C py 128 -1.802712 5 C py Vector 508 Occ=0.000000D+00 E= 5.840615D+00 MO Center= 2.1D+00, -6.2D-01, 5.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 3.782104 9 C px 271 -3.671184 10 C s 320 2.861647 13 N s 214 -2.372899 8 C px 228 2.298107 8 C dxy 215 2.067840 8 C py 321 -2.070846 13 N px 353 2.028157 14 O s 98 1.951021 4 C px 324 -1.741131 13 N s Vector 509 Occ=0.000000D+00 E= 6.108911D+00 MO Center= 7.8D-01, 1.8D+00, 1.2D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.983557 8 C s 186 3.736906 7 C py 184 -3.615930 7 C s 242 -2.958661 9 C s 126 -2.790995 5 C s 434 1.838404 17 O py 157 -1.758347 6 C py 155 1.719768 6 C s 214 -1.665429 8 C px 190 -1.545855 7 C py Vector 510 Occ=0.000000D+00 E= 6.257598D+00 MO Center= -1.7D+00, 2.2D+00, -1.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 2.376715 6 C dxy 465 2.332009 18 N s 480 -1.863721 18 N dxy 184 1.804113 7 C s 143 -1.735588 5 C dyy 492 -1.648252 19 O py 169 1.617931 6 C dxx 461 -1.549108 18 N s 469 -1.492552 18 N s 122 -1.467320 5 C s Vector 511 Occ=0.000000D+00 E= 6.301977D+00 MO Center= -1.3D+00, -2.3D+00, -4.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 2.853534 9 C px 112 -2.436736 4 C dxy 98 2.271885 4 C px 111 2.216525 4 C dxx 54 2.017591 2 N dxy 97 1.876455 4 C s 39 1.741183 2 N s 53 -1.723624 2 N dxx 271 -1.577547 10 C s 43 -1.569392 2 N s Vector 512 Occ=0.000000D+00 E= 6.385259D+00 MO Center= -2.0D+00, -6.4D-01, -4.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 2.543064 4 C px 184 2.375439 7 C s 243 2.185518 9 C px 128 -1.975204 5 C py 36 -1.677224 2 N px 156 -1.653749 6 C px 242 -1.449269 9 C s 462 1.407406 18 N px 7 -1.223093 1 O px 520 1.198954 20 O px Vector 513 Occ=0.000000D+00 E= 6.401939D+00 MO Center= -2.2D+00, 1.5D-01, -3.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.423454 7 C s 242 1.826060 9 C s 98 -1.719217 4 C px 462 1.590522 18 N px 126 -1.535731 5 C s 36 1.491441 2 N px 122 -1.448625 5 C s 520 1.383993 20 O px 243 -1.288119 9 C px 7 1.214593 1 O px Vector 514 Occ=0.000000D+00 E= 6.513300D+00 MO Center= 2.8D+00, 2.1D-01, 6.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.026955 7 C s 382 -3.657885 15 O s 213 -2.786508 8 C s 326 2.631967 13 N py 335 2.557212 13 N dxy 98 2.147257 4 C px 218 -2.098334 8 C px 243 2.001800 9 C px 186 -1.925426 7 C py 317 1.916343 13 N px Vector 515 Occ=0.000000D+00 E= 6.707243D+00 MO Center= -2.1D+00, -2.8D+00, -7.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.597861 1 O dyz 28 -0.785460 1 O dyz 78 -0.777662 3 O dxz 19 -0.447597 1 O dxy 242 -0.430464 9 C s 98 0.427809 4 C px 191 0.391933 7 C pz 162 -0.374160 6 C pz 84 0.355681 3 O dxz 128 -0.286322 5 C py Vector 516 Occ=0.000000D+00 E= 6.715416D+00 MO Center= -2.3D+00, 1.9D+00, -2.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 1.647036 20 O dyz 184 1.139067 7 C s 541 -0.826360 20 O dyz 156 -0.702045 6 C px 213 -0.580891 8 C s 186 -0.505062 7 C py 128 -0.487894 5 C py 390 -0.474676 15 O dyz 407 0.441333 16 C s 532 -0.429922 20 O dxy Vector 517 Occ=0.000000D+00 E= 6.717510D+00 MO Center= 2.6D+00, 6.4D-01, 6.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 390 1.411418 15 O dyz 184 1.194591 7 C s 388 -0.988716 15 O dxz 411 0.809584 16 C s 469 -0.809305 18 N s 396 -0.737935 15 O dyz 161 0.651422 6 C py 535 0.574525 20 O dyz 394 0.484001 15 O dxz 407 -0.481054 16 C s Vector 518 Occ=0.000000D+00 E= 6.735822D+00 MO Center= -1.1D+00, -3.3D+00, -5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.074174 3 O dxz 80 1.016908 3 O dyz 22 0.818127 1 O dyz 84 -0.564945 3 O dxz 86 -0.498522 3 O dyz 28 -0.434689 1 O dyz 81 0.409906 3 O dzz 242 -0.401255 9 C s 77 -0.386938 3 O dxy 98 0.382373 4 C px Vector 519 Occ=0.000000D+00 E= 6.805559D+00 MO Center= 2.1D+00, 7.4D-01, 5.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.787623 9 C s 184 2.699511 7 C s 324 -2.139532 13 N s 411 -1.902971 16 C s 214 1.735880 8 C px 320 -1.487366 13 N s 244 1.295608 9 C py 353 1.289435 14 O s 97 -1.275681 4 C s 126 1.204430 5 C s Vector 520 Occ=0.000000D+00 E= 6.813788D+00 MO Center= -9.3D-01, 2.7D+00, 3.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 2.775469 7 C py 213 1.927193 8 C s 214 -1.803549 8 C px 97 1.745361 4 C s 126 -1.703194 5 C s 242 -1.616561 9 C s 215 1.578886 8 C py 324 1.490695 13 N s 185 -1.430069 7 C px 504 -1.292220 19 O dxz Vector 521 Occ=0.000000D+00 E= 6.831343D+00 MO Center= -2.3D+00, 2.1D-02, -4.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.654244 9 C s 184 -2.619467 7 C s 97 -2.201279 4 C s 244 1.996108 9 C py 215 1.832365 8 C py 99 -1.713641 4 C py 98 -1.647868 4 C px 39 -1.388247 2 N s 243 -1.240796 9 C px 156 1.201070 6 C px Vector 522 Occ=0.000000D+00 E= 6.840693D+00 MO Center= -2.5D+00, -7.3D-02, -5.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.533711 7 C s 126 3.493019 5 C s 98 2.483152 4 C px 243 2.338850 9 C px 469 2.175040 18 N s 43 1.701768 2 N s 411 1.492209 16 C s 156 1.467192 6 C px 242 -1.466878 9 C s 155 -1.439329 6 C s Vector 523 Occ=0.000000D+00 E= 6.876014D+00 MO Center= 2.8D+00, -1.5D+00, 5.6D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 1.369076 14 O dxz 361 -1.203580 14 O dyz 365 -0.877224 14 O dxz 367 0.784893 14 O dyz 289 -0.734704 10 C dyz 184 -0.714527 7 C s 338 0.476542 13 N dyz 352 0.361846 14 O pz 357 -0.338602 14 O dxx 469 -0.328046 18 N s Vector 524 Occ=0.000000D+00 E= 6.885587D+00 MO Center= -9.4D-01, 2.7D+00, 4.0D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.149311 7 C s 126 3.379110 5 C s 155 -2.491924 6 C s 411 -2.104090 16 C s 215 1.801398 8 C py 186 1.638071 7 C py 180 -1.577942 7 C s 98 1.557231 4 C px 407 -1.346180 16 C s 243 1.308233 9 C px Vector 525 Occ=0.000000D+00 E= 6.900049D+00 MO Center= -1.1D+00, -2.7D+00, -4.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.210111 3 O dyz 20 -1.066052 1 O dxz 86 -0.856833 3 O dyz 26 0.773571 1 O dxz 55 0.579740 2 N dxz 78 -0.505155 3 O dxz 388 0.447583 15 O dxz 84 0.373890 3 O dxz 57 -0.365131 2 N dyz 218 0.335492 8 C px Vector 526 Occ=0.000000D+00 E= 6.904139D+00 MO Center= 2.5D+00, 3.3D-02, 5.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 1.280403 15 O dxz 126 1.044913 5 C s 390 0.940576 15 O dyz 394 -0.882584 15 O dxz 184 0.656101 7 C s 155 -0.652196 6 C s 396 -0.655229 15 O dyz 157 0.599020 6 C py 213 -0.555827 8 C s 97 -0.476227 4 C s Vector 527 Occ=0.000000D+00 E= 6.914954D+00 MO Center= -1.9D+00, 2.7D+00, 1.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.467340 7 C s 506 1.379391 19 O dyz 155 -1.277585 6 C s 411 -1.124554 16 C s 533 1.086271 20 O dxz 215 0.990117 8 C py 186 0.982343 7 C py 512 -0.960211 19 O dyz 539 -0.838823 20 O dxz 185 -0.782385 7 C px Vector 528 Occ=0.000000D+00 E= 6.933403D+00 MO Center= -7.6D-01, -3.1D+00, -3.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.271075 9 C s 271 -3.124466 10 C s 272 2.174775 10 C px 126 -2.091111 5 C s 215 2.074792 8 C py 213 -1.736272 8 C s 218 1.307197 8 C px 243 1.291546 9 C px 325 -0.987324 13 N px 77 -0.977781 3 O dxy Vector 529 Occ=0.000000D+00 E= 6.938786D+00 MO Center= -1.8D+00, -2.3D+00, -5.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.140141 1 O dxz 78 -0.890274 3 O dxz 80 0.852699 3 O dyz 98 0.825794 4 C px 26 -0.777602 1 O dxz 243 0.735913 9 C px 128 -0.629117 5 C py 84 0.600451 3 O dxz 86 -0.578725 3 O dyz 42 0.475666 2 N pz Vector 530 Occ=0.000000D+00 E= 6.950067D+00 MO Center= -2.0D+00, 1.6D+00, -1.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -1.805161 7 C s 126 1.769750 5 C s 242 -1.469580 9 C s 213 1.362108 8 C s 156 1.176974 6 C px 533 1.031494 20 O dxz 411 -1.010759 16 C s 157 0.927803 6 C py 271 0.797664 10 C s 506 -0.798954 19 O dyz Vector 531 Occ=0.000000D+00 E= 7.002248D+00 MO Center= 4.7D-01, 1.7D+00, 9.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.539445 7 C s 215 -2.320710 8 C py 242 -2.113230 9 C s 407 1.876641 16 C s 156 -1.528484 6 C px 155 -1.324062 6 C s 244 -1.221036 9 C py 186 -1.154558 7 C py 411 1.156943 16 C s 324 1.086238 13 N s Vector 532 Occ=0.000000D+00 E= 7.006945D+00 MO Center= 2.6D+00, -1.0D+00, 5.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 1.292650 14 O dyz 359 0.981256 14 O dxz 367 -0.945042 14 O dyz 407 -0.918242 16 C s 411 -0.871923 16 C s 274 -0.743584 10 C pz 365 -0.712741 14 O dxz 287 -0.679225 10 C dxz 191 -0.659836 7 C pz 155 0.612128 6 C s Vector 533 Occ=0.000000D+00 E= 7.022410D+00 MO Center= -1.5D+00, -2.9D+00, -5.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 1.473197 9 C py 19 1.287353 1 O dxy 215 1.132669 8 C py 213 -1.015430 8 C s 155 0.967555 6 C s 214 0.946096 8 C px 25 -0.930575 1 O dxy 40 -0.934049 2 N px 242 0.920634 9 C s 128 -0.805749 5 C py Vector 534 Occ=0.000000D+00 E= 7.038351D+00 MO Center= -1.0D+00, 2.1D+00, 1.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 1.929500 7 C py 215 1.698024 8 C py 213 1.298362 8 C s 411 -1.233608 16 C s 407 -1.190101 16 C s 532 1.174219 20 O dxy 157 -0.890099 6 C py 503 -0.885593 19 O dxy 538 -0.857239 20 O dxy 156 -0.808138 6 C px Vector 535 Occ=0.000000D+00 E= 7.077480D+00 MO Center= 2.0D+00, 7.2D-01, 6.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.957152 8 C s 184 -3.362717 7 C s 126 -3.303778 5 C s 320 -2.103536 13 N s 242 -1.894121 9 C s 407 1.827873 16 C s 244 -1.785216 9 C py 99 1.732631 4 C py 155 1.634941 6 C s 243 -1.546965 9 C px Vector 536 Occ=0.000000D+00 E= 7.160582D+00 MO Center= 7.9D-01, 1.5D+00, 1.1D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.580743 7 C s 155 -5.264530 6 C s 214 3.677233 8 C px 185 -3.392345 7 C px 242 3.350461 9 C s 97 -2.876800 4 C s 126 2.747738 5 C s 320 -2.653539 13 N s 186 -2.576866 7 C py 213 -2.469114 8 C s Vector 537 Occ=0.000000D+00 E= 7.171997D+00 MO Center= -4.1D-01, 7.8D-01, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.835221 5 C s 465 -2.566237 18 N s 349 2.532012 14 O s 157 2.354168 6 C py 184 2.219251 7 C s 469 -1.984119 18 N s 127 1.478980 5 C px 467 1.373973 18 N py 156 -1.279149 6 C px 99 -1.204242 4 C py Vector 538 Occ=0.000000D+00 E= 7.202212D+00 MO Center= 5.8D-01, -1.5D+00, 5.7D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 4.821015 13 N s 126 3.996830 5 C s 39 -3.909052 2 N s 349 -3.870137 14 O s 99 -3.828700 4 C py 184 -3.119565 7 C s 215 2.775843 8 C py 213 -2.753477 8 C s 244 2.509393 9 C py 214 -2.081849 8 C px Vector 539 Occ=0.000000D+00 E= 7.208960D+00 MO Center= -4.4D-01, -6.7D-01, 7.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.607849 2 N s 465 -3.241571 18 N s 349 -2.343299 14 O s 157 2.047740 6 C py 242 -1.904980 9 C s 97 -1.889910 4 C s 99 1.722161 4 C py 436 -1.690789 17 O s 41 1.626498 2 N py 155 1.496071 6 C s Vector 540 Occ=0.000000D+00 E= 7.240872D+00 MO Center= -2.7D-01, 1.9D+00, 7.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.275915 7 C s 156 -3.428544 6 C px 436 3.163518 17 O s 465 -3.128106 18 N s 186 -3.000410 7 C py 39 2.604363 2 N s 128 -2.450130 5 C py 213 -1.952423 8 C s 98 1.841483 4 C px 214 1.396158 8 C px Vector 541 Occ=0.000000D+00 E= 7.300360D+00 MO Center= 2.7D+00, -7.3D-01, 6.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.940657 9 C s 349 -3.705130 14 O s 214 3.597449 8 C px 244 3.128924 9 C py 184 3.002983 7 C s 185 -2.954785 7 C px 320 -2.888767 13 N s 97 -2.856621 4 C s 155 -2.842586 6 C s 324 -2.827216 13 N s Vector 542 Occ=0.000000D+00 E= 7.323027D+00 MO Center= 6.7D-01, 1.9D+00, 1.3D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 5.092246 17 O s 187 -1.850499 7 C pz 439 -1.596802 17 O pz 324 1.456046 13 N s 448 -1.437629 17 O dyz 454 1.428253 17 O dyz 320 1.323376 13 N s 180 -1.265948 7 C s 450 -1.111868 17 O dxx 219 -1.088989 8 C py Vector 543 Occ=0.000000D+00 E= 7.380128D+00 MO Center= -1.9D+00, 5.3D-01, -2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 469 -2.833425 18 N s 184 2.815564 7 C s 523 -2.770763 20 O s 494 -2.208887 19 O s 126 2.174708 5 C s 43 -2.121167 2 N s 10 -1.941001 1 O s 68 -1.854810 3 O s 215 -1.757421 8 C py 157 1.506563 6 C py Vector 544 Occ=0.000000D+00 E= 7.393312D+00 MO Center= -1.5D+00, -9.4D-01, -3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.223253 7 C s 242 -2.873224 9 C s 68 2.514605 3 O s 10 2.404299 1 O s 43 2.396553 2 N s 469 -2.303556 18 N s 523 -1.960852 20 O s 99 1.944986 4 C py 41 1.848633 2 N py 494 -1.822580 19 O s Vector 545 Occ=0.000000D+00 E= 7.410214D+00 MO Center= 2.2D+00, 4.4D-01, 5.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 6.201416 15 O s 184 -5.495409 7 C s 215 5.405268 8 C py 243 3.877380 9 C px 321 -3.747346 13 N px 271 -3.406703 10 C s 322 -3.349177 13 N py 214 -2.743418 8 C px 97 2.368263 4 C s 494 -2.131715 19 O s Vector 546 Occ=0.000000D+00 E= 7.446368D+00 MO Center= -1.3D+00, 5.8D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.948406 7 C s 242 -4.808121 9 C s 523 4.533260 20 O s 156 -4.207693 6 C px 98 4.029504 4 C px 466 3.743369 18 N px 494 -3.736693 19 O s 10 -3.427034 1 O s 378 -3.369921 15 O s 215 -3.306355 8 C py Vector 547 Occ=0.000000D+00 E= 7.456643D+00 MO Center= -1.6D+00, -1.0D+00, -3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.116084 5 C s 68 4.780102 3 O s 40 -4.749286 2 N px 10 -4.544759 1 O s 98 4.540746 4 C px 242 -3.789355 9 C s 494 3.538783 19 O s 184 -3.389216 7 C s 99 -3.259799 4 C py 466 -3.134891 18 N px Vector 548 Occ=0.000000D+00 E= 7.517610D+00 MO Center= 2.4D+00, -8.8D-01, 6.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 5.707415 9 C px 97 4.805004 4 C s 215 4.322779 8 C py 98 3.302199 4 C px 324 -2.887707 13 N s 353 2.709623 14 O s 271 -2.303436 10 C s 184 -2.256402 7 C s 326 2.050627 13 N py 351 -1.984483 14 O py Vector 549 Occ=0.000000D+00 E= 7.536608D+00 MO Center= 1.0D+00, 1.4D+00, 1.2D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.733990 7 C s 411 -3.132442 16 C s 440 -2.408626 17 O s 243 -2.262642 9 C px 97 -2.216563 4 C s 190 2.222108 7 C py 324 1.922673 13 N s 584 -1.927078 25 H s 215 -1.909824 8 C py 438 1.878054 17 O py Vector 550 Occ=0.000000D+00 E= 8.607141D+00 MO Center= -9.6D-02, -9.5D-01, -8.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 4.877384 9 C s 97 4.396983 4 C s 213 3.870740 8 C s 93 3.625905 4 C s 411 3.352785 16 C s 43 -3.145100 2 N s 122 2.759739 5 C s 155 2.580705 6 C s 242 2.340781 9 C s 184 -2.318526 7 C s Vector 551 Occ=0.000000D+00 E= 8.677380D+00 MO Center= -7.7D-01, 1.3D-01, -1.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.707566 6 C s 122 4.649373 5 C s 469 -3.425919 18 N s 151 3.332221 6 C s 126 2.569564 5 C s 209 -2.372594 8 C s 238 -2.297987 9 C s 139 -2.111670 5 C dzz 134 -2.091558 5 C dxx 137 -2.062267 5 C dyy Vector 552 Occ=0.000000D+00 E= 8.796072D+00 MO Center= 5.7D-01, -1.2D+00, 1.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.932876 10 C s 213 4.269167 8 C s 267 3.895161 10 C s 155 3.703721 6 C s 93 -3.352494 4 C s 43 3.010625 2 N s 184 -2.463893 7 C s 284 -2.145918 10 C dzz 279 -2.124106 10 C dxx 282 -2.125457 10 C dyy Vector 553 Occ=0.000000D+00 E= 8.827820D+00 MO Center= 1.1D+00, -7.9D-01, 6.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.630800 10 C s 213 -3.996193 8 C s 97 3.949655 4 C s 267 3.884764 10 C s 184 -3.634725 7 C s 209 -3.529339 8 C s 407 3.282923 16 C s 282 -2.161076 10 C dyy 279 -2.147579 10 C dxx 284 -2.156956 10 C dzz Vector 554 Occ=0.000000D+00 E= 8.851706D+00 MO Center= 7.1D-01, 1.3D+00, -3.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.315551 7 C s 407 -7.821038 16 C s 411 -4.891575 16 C s 213 -4.796252 8 C s 155 -3.732462 6 C s 403 -3.132266 16 C s 198 -2.707768 7 C dxx 201 -2.716113 7 C dyy 203 -2.718135 7 C dzz 180 2.362851 7 C s Vector 555 Occ=0.000000D+00 E= 8.908402D+00 MO Center= 7.3D-01, 1.4D+00, -3.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.426877 7 C s 155 -5.775936 6 C s 403 4.291096 16 C s 407 4.031465 16 C s 411 3.914314 16 C s 126 3.566305 5 C s 203 -3.172161 7 C dzz 198 -3.130126 7 C dxx 201 -3.103852 7 C dyy 209 2.346400 8 C s Vector 556 Occ=0.000000D+00 E= 8.940448D+00 MO Center= -4.0D-01, 3.7D-01, -1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.504645 7 C s 213 -5.975517 8 C s 242 5.889730 9 C s 155 4.599157 6 C s 126 -4.012887 5 C s 151 3.804595 6 C s 122 -2.759014 5 C s 97 -2.689681 4 C s 271 -2.231058 10 C s 324 2.103341 13 N s Vector 557 Occ=0.000000D+00 E= 9.022894D+00 MO Center= -3.7D-01, -5.7D-01, -1.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.969825 4 C s 242 -9.079877 9 C s 126 -7.815388 5 C s 155 7.400639 6 C s 213 6.682819 8 C s 184 -6.285288 7 C s 271 3.039598 10 C s 93 2.500062 4 C s 122 -2.239675 5 C s 238 -2.220008 9 C s Vector 558 Occ=0.000000D+00 E= 1.269929D+01 MO Center= -1.4D+00, 2.2D-01, -2.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 5.686196 18 N s 461 4.967888 18 N s 39 -4.868240 2 N s 35 -4.159280 2 N s 478 -2.400500 18 N dzz 473 -2.384707 18 N dxx 476 -2.392766 18 N dyy 320 -2.197347 13 N s 50 2.016540 2 N dyy 52 2.023610 2 N dzz Vector 559 Occ=0.000000D+00 E= 1.271730D+01 MO Center= -1.5D+00, -3.0D-01, -2.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.583441 2 N s 465 5.326373 18 N s 35 4.712070 2 N s 461 4.457018 18 N s 52 -2.305920 2 N dzz 47 -2.286869 2 N dxx 50 -2.296874 2 N dyy 478 -2.178631 18 N dzz 473 -2.165775 18 N dxx 476 -2.171478 18 N dyy Vector 560 Occ=0.000000D+00 E= 1.273149D+01 MO Center= 2.0D+00, -4.5D-01, 4.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 8.356038 13 N s 316 6.105134 13 N s 328 -3.052238 13 N dxx 333 -3.065281 13 N dzz 331 -3.042245 13 N dyy 39 -2.804556 2 N s 337 -2.801138 13 N dyy 339 -2.706111 13 N dzz 334 -2.634358 13 N dxx 35 -2.128682 2 N s Vector 561 Occ=0.000000D+00 E= 1.780142D+01 MO Center= -1.3D-01, -6.0D-01, -2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 -5.138393 13 N s 43 4.952780 2 N s 469 -4.857527 18 N s 349 -4.018705 14 O s 345 -3.950966 14 O s 523 -3.329267 20 O s 519 -3.287269 20 O s 6 3.241356 1 O s 10 3.166833 1 O s 382 2.852377 15 O s Vector 562 Occ=0.000000D+00 E= 1.783749D+01 MO Center= -2.0D+00, 1.4D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 469 6.983269 18 N s 43 5.951633 2 N s 523 4.161389 20 O s 527 -4.137547 20 O s 519 4.096044 20 O s 494 3.870022 19 O s 490 3.792882 19 O s 68 3.685776 3 O s 6 3.500827 1 O s 14 -3.498626 1 O s Vector 563 Occ=0.000000D+00 E= 1.784915D+01 MO Center= 1.0D+00, -7.3D-01, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 8.943438 13 N s 43 5.537889 2 N s 349 4.881571 14 O s 345 4.394444 14 O s 353 -4.322400 14 O s 382 -4.261333 15 O s 378 4.001674 15 O s 218 -3.678103 8 C px 374 3.678706 15 O s 469 -3.696032 18 N s Vector 564 Occ=0.000000D+00 E= 1.796610D+01 MO Center= 1.6D-01, 2.0D+00, 1.1D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 7.234560 17 O s 432 6.476488 17 O s 184 -6.212500 7 C s 440 -3.856784 17 O s 527 -3.660417 20 O s 523 3.050068 20 O s 444 -2.947749 17 O dxx 447 -2.935683 17 O dyy 449 -2.948961 17 O dzz 498 2.943445 19 O s Vector 565 Occ=0.000000D+00 E= 1.799988D+01 MO Center= 2.7D+00, -3.5D-01, 6.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 9.950692 15 O s 326 -7.126165 13 N py 378 -6.835931 15 O s 353 -6.479061 14 O s 374 -5.544222 15 O s 349 5.363294 14 O s 324 -4.333625 13 N s 345 4.000852 14 O s 218 2.948632 8 C px 386 2.541692 15 O dxx Vector 566 Occ=0.000000D+00 E= 1.801975D+01 MO Center= -1.2D+00, -2.0D+00, -3.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.392092 1 O s 72 -7.173625 3 O s 68 5.590300 3 O s 10 -5.544286 1 O s 44 5.475403 2 N px 64 4.534561 3 O s 6 -4.456438 1 O s 382 -3.526693 15 O s 326 3.176745 13 N py 45 -2.705561 2 N py Vector 567 Occ=0.000000D+00 E= 1.803622D+01 MO Center= -1.5D+00, 1.8D+00, 1.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 498 7.379543 19 O s 494 -6.128519 19 O s 527 -6.150808 20 O s 490 -4.872148 19 O s 523 4.553079 20 O s 470 -4.137667 18 N px 184 4.056466 7 C s 72 -3.865432 3 O s 519 3.629466 20 O s 471 -3.417924 18 N py Vector 568 Occ=0.000000D+00 E= 3.561794D+01 MO Center= 5.2D-01, 9.5D-01, -5.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 6.191709 16 C s 411 6.174772 16 C s 184 5.752892 7 C s 403 4.373230 16 C s 97 3.574168 4 C s 399 -3.321424 16 C s 238 2.661753 9 C s 213 2.557580 8 C s 122 2.532766 5 C s 426 -2.117265 16 C dzz Vector 569 Occ=0.000000D+00 E= 3.571261D+01 MO Center= 1.4D-01, 7.4D-01, -5.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 6.788228 8 C s 407 -6.441822 16 C s 155 6.265184 6 C s 184 -5.398065 7 C s 122 3.873413 5 C s 403 -3.223671 16 C s 399 2.949549 16 C s 238 2.931488 9 C s 97 2.385174 4 C s 421 2.243831 16 C dxx Vector 570 Occ=0.000000D+00 E= 3.596804D+01 MO Center= 1.2D+00, -1.9D+00, 1.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.662037 10 C s 242 -5.999666 9 C s 213 5.826803 8 C s 267 4.817709 10 C s 263 -4.167555 10 C s 184 -3.781217 7 C s 285 -3.034388 10 C dxx 288 -2.950099 10 C dyy 290 -2.963642 10 C dzz 284 -2.599267 10 C dzz Vector 571 Occ=0.000000D+00 E= 3.606742D+01 MO Center= -4.2D-01, -5.9D-01, -1.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 4.403478 5 C s 238 -4.350660 9 C s 126 4.124890 5 C s 118 -3.220361 5 C s 234 2.887610 9 C s 242 -2.812125 9 C s 143 -2.313362 5 C dyy 139 -2.036035 5 C dzz 259 2.015974 9 C dyy 140 -2.004317 5 C dxx Vector 572 Occ=0.000000D+00 E= 3.629920D+01 MO Center= -4.6D-01, 6.1D-02, -1.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.564207 4 C s 155 -6.003154 6 C s 184 5.148064 7 C s 407 -3.798689 16 C s 43 -3.679018 2 N s 93 3.689727 4 C s 242 -3.192073 9 C s 89 -3.066368 4 C s 469 2.907511 18 N s 151 -2.838030 6 C s Vector 573 Occ=0.000000D+00 E= 3.640970D+01 MO Center= 1.1D-01, -7.2D-02, 3.0D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.587894 6 C s 126 -5.445939 5 C s 213 -4.665884 8 C s 271 4.143252 10 C s 97 4.004895 4 C s 209 -3.325274 8 C s 151 3.245284 6 C s 324 2.895845 13 N s 469 -2.887384 18 N s 147 -2.776711 6 C s Vector 574 Occ=0.000000D+00 E= 3.681309D+01 MO Center= 1.5D-01, 6.7D-01, 9.9D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.930186 7 C s 180 5.410667 7 C s 407 -4.321575 16 C s 176 -3.989253 7 C s 93 -3.796821 4 C s 198 -2.647037 7 C dxx 201 -2.642530 7 C dyy 43 2.545998 2 N s 197 -2.519020 7 C dzz 192 -2.474096 7 C dxx Vector 575 Occ=0.000000D+00 E= 3.695242D+01 MO Center= 3.0D-01, -2.9D-01, 5.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -6.296756 9 C s 184 6.192498 7 C s 213 5.676545 8 C s 209 3.970753 8 C s 238 -3.481777 9 C s 97 3.360763 4 C s 205 -3.016568 8 C s 151 2.711273 6 C s 234 2.651307 9 C s 126 -2.602512 5 C s Vector 576 Occ=0.000000D+00 E= 5.102578D+01 MO Center= -1.4D+00, 2.8D-01, -2.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 6.522911 18 N s 39 -5.295036 2 N s 461 4.015234 18 N s 457 -3.370214 18 N s 35 -3.302500 2 N s 31 2.762440 2 N s 320 -2.490530 13 N s 484 -2.131223 18 N dzz 482 -2.114260 18 N dyy 479 -2.070397 18 N dxx Vector 577 Occ=0.000000D+00 E= 5.123377D+01 MO Center= -1.3D+00, -9.2D-01, -3.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.130385 2 N s 465 5.242475 18 N s 35 4.218393 2 N s 31 -3.570137 2 N s 461 2.922642 18 N s 457 -2.513653 18 N s 320 -2.349852 13 N s 56 -2.301993 2 N dyy 58 -2.296394 2 N dzz 53 -2.260492 2 N dxx Vector 578 Occ=0.000000D+00 E= 5.133007D+01 MO Center= 1.9D+00, 1.3D-01, 4.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 9.413035 13 N s 316 4.758368 13 N s 312 -4.214110 13 N s 465 3.367019 18 N s 337 -2.966313 13 N dyy 339 -2.833174 13 N dzz 334 -2.717600 13 N dxx 333 -2.506203 13 N dzz 311 2.467968 13 N s 328 -2.479547 13 N dxx Vector 579 Occ=0.000000D+00 E= 6.771712D+01 MO Center= -1.9D+00, -4.4D-01, -4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.544413 2 N s 469 -6.851909 18 N s 523 -4.380967 20 O s 10 4.286879 1 O s 14 -4.240259 1 O s 103 4.047814 4 C py 527 3.893517 20 O s 161 3.499713 6 C py 72 -3.326698 3 O s 68 3.244537 3 O s Vector 580 Occ=0.000000D+00 E= 6.783205D+01 MO Center= -2.1D+00, -8.0D-02, -3.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 469 7.584637 18 N s 43 7.066136 2 N s 527 -4.766951 20 O s 523 4.354057 20 O s 14 -4.174051 1 O s 68 3.794630 3 O s 10 3.696770 1 O s 494 3.601016 19 O s 72 -3.053480 3 O s 519 2.880700 20 O s Vector 581 Occ=0.000000D+00 E= 6.818504D+01 MO Center= 2.8D+00, -1.2D-03, 6.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 324 12.680764 13 N s 382 -9.013394 15 O s 378 6.920517 15 O s 218 -5.943638 8 C px 349 4.074275 14 O s 374 4.094575 15 O s 370 -3.547903 15 O s 325 2.840302 13 N px 345 2.797502 14 O s 353 -2.743990 14 O s Vector 582 Occ=0.000000D+00 E= 6.843832D+01 MO Center= -1.3D+00, 9.2D-01, 1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 498 6.450730 19 O s 527 -6.212813 20 O s 494 -4.760150 19 O s 72 4.670902 3 O s 14 -4.446644 1 O s 523 4.447834 20 O s 470 -4.077183 18 N px 68 -3.617457 3 O s 436 3.558913 17 O s 44 -3.258311 2 N px Vector 583 Occ=0.000000D+00 E= 6.850986D+01 MO Center= -8.8D-01, -1.4D+00, -8.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.232407 3 O s 14 -7.144387 1 O s 68 -5.918772 3 O s 44 -5.789131 2 N px 10 4.810239 1 O s 498 -3.967276 19 O s 436 -3.685192 17 O s 45 3.247483 2 N py 64 -3.172594 3 O s 184 3.099269 7 C s Vector 584 Occ=0.000000D+00 E= 6.860659D+01 MO Center= 2.6D+00, -8.5D-01, 5.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 -9.694083 15 O s 353 9.154954 14 O s 326 8.929326 13 N py 349 -7.448802 14 O s 378 5.688636 15 O s 345 -3.860623 14 O s 341 3.461716 14 O s 14 3.116323 1 O s 374 2.734715 15 O s 218 -2.681571 8 C px Vector 585 Occ=0.000000D+00 E= 6.864246D+01 MO Center= -2.3D-01, 2.1D+00, 8.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.972670 7 C s 436 -6.861550 17 O s 498 6.116039 19 O s 494 -4.936177 19 O s 527 -4.861203 20 O s 440 4.131837 17 O s 432 -3.858351 17 O s 428 3.425823 17 O s 155 -3.299756 6 C s 470 -3.226930 18 N px Final MO vectors ---------------- global array: alpha evecs[1:592,1:592], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.00001 -0.00000 0.00008 0.00028 0.55270 0.00207 2 -0.00001 -0.00000 0.00006 0.00022 0.46321 0.00180 3 -0.00000 -0.00001 -0.00000 -0.00000 0.00172 0.00007 4 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 5 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 0.00002 6 -0.00012 0.00013 0.00005 -0.00001 0.02019 0.00081 7 0.00001 0.00005 0.00003 0.00001 -0.00122 -0.00020 8 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 9 0.00001 0.00001 0.00000 0.00001 -0.00035 -0.00006 10 0.00080 -0.00048 -0.00026 -0.00015 0.04611 -0.00518 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-280.381571135191 7055.730105037462 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -66.000000 -66.000000 132.000000 1 1 0 0 1.510803 0.755401 0.755401 0.000000 1 0 1 0 -0.738827 -0.369414 -0.369414 0.000000 1 0 0 1 -0.555919 -0.277959 -0.277959 -0.000000 2 2 0 0 -96.179873 -869.826327 -869.826327 1643.472780 2 1 1 0 -3.755226 60.429612 60.429612 -124.614449 2 1 0 1 -7.280251 -152.074443 -152.074443 296.868634 2 0 2 0 -89.721046 -1041.394407 -1041.394407 1993.067768 2 0 1 1 -5.569829 -67.467295 -67.467295 129.364760 2 0 0 2 -75.184781 -133.060495 -133.060495 190.936210 Task times cpu: 5846.8s wall: 5866.5s 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-114389.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 66 is plotted max element 0.22251687801378103 Task times cpu: 2.1s wall: 2.1s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-114389.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 67 is plotted max element 0.25825131243574950 Task times cpu: 2.1s wall: 2.1s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 732 732 2.48e+05 6012 1.62e+05 0 0 3.64e+04 number of processes/call 1.07e+00 2.51e+00 1.02e+00 0.00e+00 0.00e+00 bytes total: 1.91e+09 4.44e+08 9.27e+08 0.00e+00 0.00e+00 2.92e+05 bytes remote: 8.06e+08 3.78e+08 1.73e+08 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 9159816 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 24 53 current total bytes 0 0 maximum total bytes 187368 64064824 maximum total K-bytes 188 64065 maximum total M-bytes 1 65 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 5851.0s wall: 5870.9s # MYMACHINENAME: Eric Bylaska - arrow2.emsl.pnl.gov :MYMACHINENAME