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 89724 ######################## # # NWChemJobId: 5bbb687849db98946e15f497 # # NWChem Input Generation (tnt_submit5) - The current time is Mon Oct 8 07:23:46 2018 # - adding tag homolumoresubmitjob:31620:homolumoresubmitjob osmiles:COC1=C([CH]C(=C[C@H]1O)N(=O)=O)N(=O)=O:osmiles to input deck. # # - pubchem_synonyms = [''] # # - queue_number = 89724 # - mformula = C7H7N2O6 # - name = /srv/arrows/Projects/Work/homolumo-31620.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{-1} basisHZ{default} property{mo_coefficients} # - smiles = COC1=C([CH]C(=C[C@H]1O)N(=O)=O)N(=O)=O # - csmiles = COC1=C([CH]C(=C[C@H]1O)N(=O)=O)N(=O)=O # - InChI = InChI=1S/C7H7N2O6/c1-15-7-5(9(13)14)2-4(8(11)12)3-6(7)10/h2-3,6,10H,1H3/t6-/m1/s1 # - InChIKey = YYWFJAYPJQMLOT-ZCFIWIBFSA-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 = -1 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # O O # ___ __ # \_ \_ _/ / # \_ _/ # \ N / # # # # | # | # | # | # | # H __ H # __ __/ \__ __ # \_ _/ _ \__ _/ # \_ __/ _/ \__ _/ # \__/ __/ \./ # | __/ | # H | | # | | # \ | | # \ | | # | | | # \ | | # | __ | # O __________ __/ _| O # / \__ _/ __/ \_ ___ # // \_ _/ __/ \_ _/ _/ # /| \__ __/ \__ _/ # / / \__/ N / # /_| | # \ | # | # H | | | # | | | # | | | # # # H O O # __ __ # \_ __/ # \_ _/ # \_/ # /\ # | \ # / \ # / \ # / \ # \ # # H H # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C7H7N2O6 charge=-1 mult=1 machinejob:Shirky " #vtag= homolumoresubmitjob:31620:homolumoresubmitjob osmiles:COC1=C([CH]C(=C[C@H]1O)N(=O)=O)N(=O)=O:osmiles echo start dft-b3lyp-C7H7N2O6-89724 memory 1900 mb charge -1 geometry units angstroms print xyz noautosym noautoz O 2.309510 0.370601 3.031135 N 1.883971 0.977749 2.045633 O 2.315295 2.083122 1.708719 C 0.823568 0.358418 1.244168 C 0.310113 -0.860964 1.649137 C -0.912901 -1.374555 1.002850 O -2.174530 -0.958899 1.711807 C -0.918967 -0.980059 -0.428117 O -1.635380 -1.783796 -1.290582 C -0.861157 -2.754324 -1.991080 C -0.374803 0.246708 -0.791303 C 0.437664 1.003894 0.068193 H 0.792263 1.979202 -0.203572 N -0.608414 0.812011 -2.118411 O -0.730627 2.034967 -2.209614 O -0.663716 0.057780 -3.089724 H 0.744879 -1.383171 2.484978 H -0.992698 -2.457990 1.087365 H -2.128719 0.000049 1.784366 H -1.558865 -3.320844 -2.607010 H -0.364286 -3.433929 -1.291588 H -0.119111 -2.273993 -2.628827 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 2.096000 1.576000 1.635000 1.576000 2.096000 1.635000 1.635000 1.172000 2.126000 1.576000 1.576000 1.172000 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-C7H7N2O6-89724.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 56 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-C7H7N2O6-89724.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 57 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 89724 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2015 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = arrow7 program = /home/bylaska/bin/nwchem date = Mon Oct 8 07:35:07 2018 compiled = Sun_Nov_26_12:45:38_2017 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = 29635 ga revision = N/A input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw prefix = dft-b3lyp-C7H7N2O6-89724. data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C7H7N2O6-89724.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=C7H7N2O6 charge=-1 mult=1 machinejob:Shirky -------------------------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 2.38439396 0.46156900 3.01732165 2 N 7.0000 1.95885496 1.06871700 2.03181965 3 O 8.0000 2.39017896 2.17409000 1.69490565 4 C 6.0000 0.89845196 0.44938600 1.23035465 5 C 6.0000 0.38499696 -0.76999600 1.63532365 6 C 6.0000 -0.83801704 -1.28358700 0.98903665 7 O 8.0000 -2.09964604 -0.86793100 1.69799365 8 C 6.0000 -0.84408304 -0.88909100 -0.44193035 9 O 8.0000 -1.56049604 -1.69282800 -1.30439535 10 C 6.0000 -0.78627304 -2.66335600 -2.00489335 11 C 6.0000 -0.29991904 0.33767600 -0.80511635 12 C 6.0000 0.51254796 1.09486200 0.05437965 13 H 1.0000 0.86714696 2.07017000 -0.21738535 14 N 7.0000 -0.53353004 0.90297900 -2.13222435 15 O 8.0000 -0.65574304 2.12593500 -2.22342735 16 O 8.0000 -0.58883204 0.14874800 -3.10353735 17 H 1.0000 0.81976296 -1.29220300 2.47116465 18 H 1.0000 -0.91781404 -2.36702200 1.07355165 19 H 1.0000 -2.05383504 0.09101700 1.77055265 20 H 1.0000 -1.48398104 -3.22987600 -2.62082335 21 H 1.0000 -0.28940204 -3.34296100 -1.30540135 22 H 1.0000 -0.04422704 -2.18302500 -2.64264035 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1029.2065583641 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 -0.0000000000 0.0000000000 XYZ format geometry ------------------- 22 geometry O 2.38439396 0.46156900 3.01732165 N 1.95885496 1.06871700 2.03181965 O 2.39017896 2.17409000 1.69490565 C 0.89845196 0.44938600 1.23035465 C 0.38499696 -0.76999600 1.63532365 C -0.83801704 -1.28358700 0.98903665 O -2.09964604 -0.86793100 1.69799365 C -0.84408304 -0.88909100 -0.44193035 O -1.56049604 -1.69282800 -1.30439535 C -0.78627304 -2.66335600 -2.00489335 C -0.29991904 0.33767600 -0.80511635 C 0.51254796 1.09486200 0.05437965 H 0.86714696 2.07017000 -0.21738535 N -0.53353004 0.90297900 -2.13222435 O -0.65574304 2.12593500 -2.22342735 O -0.58883204 0.14874800 -3.10353735 H 0.81976296 -1.29220300 2.47116465 H -0.91781404 -2.36702200 1.07355165 H -2.05383504 0.09101700 1.77055265 H -1.48398104 -3.22987600 -2.62082335 H -0.28940204 -3.34296100 -1.30540135 H -0.04422704 -2.18302500 -2.64264035 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 N | 1 O | 2.33052 | 1.23326 3 O | 2 N | 2.33088 | 1.23345 4 C | 2 N | 2.77112 | 1.46641 5 C | 4 C | 2.61475 | 1.38366 6 C | 5 C | 2.78837 | 1.47554 7 O | 6 C | 2.84534 | 1.50569 8 C | 6 C | 2.80504 | 1.48436 9 O | 8 C | 2.60692 | 1.37952 10 C | 9 O | 2.69380 | 1.42550 11 C | 8 C | 2.62731 | 1.39032 12 C | 4 C | 2.63783 | 1.39588 12 C | 11 C | 2.65381 | 1.40434 13 H | 12 C | 2.02723 | 1.07276 14 N | 11 C | 2.76143 | 1.46129 15 O | 14 N | 2.32895 | 1.23243 16 O | 14 N | 2.32626 | 1.23100 17 H | 5 C | 2.03561 | 1.07720 18 H | 6 C | 2.05914 | 1.08965 19 H | 7 O | 1.81939 | 0.96278 20 H | 10 C | 2.05894 | 1.08955 21 H | 10 C | 2.06839 | 1.09455 22 H | 10 C | 2.05978 | 1.08999 ------------------------------------------------------------------------------ number of included internuclear distances: 22 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 O | 2 N | 3 O | 122.60 1 O | 2 N | 4 C | 118.58 3 O | 2 N | 4 C | 118.82 2 N | 4 C | 5 C | 118.72 2 N | 4 C | 12 C | 117.71 5 C | 4 C | 12 C | 123.47 4 C | 5 C | 6 C | 119.09 4 C | 5 C | 17 H | 120.30 6 C | 5 C | 17 H | 120.38 5 C | 6 C | 7 O | 113.09 5 C | 6 C | 8 C | 109.46 5 C | 6 C | 18 H | 111.89 7 O | 6 C | 8 C | 112.16 7 O | 6 C | 18 H | 100.17 8 C | 6 C | 18 H | 109.80 6 C | 7 O | 19 H | 105.70 6 C | 8 C | 9 O | 116.74 6 C | 8 C | 11 C | 119.00 9 O | 8 C | 11 C | 123.64 8 C | 9 O | 10 C | 114.95 9 O | 10 C | 20 H | 106.50 9 O | 10 C | 21 H | 110.81 9 O | 10 C | 22 H | 110.93 20 H | 10 C | 21 H | 109.22 20 H | 10 C | 22 H | 109.53 21 H | 10 C | 22 H | 109.78 8 C | 11 C | 12 C | 122.84 8 C | 11 C | 14 N | 121.07 12 C | 11 C | 14 N | 116.09 4 C | 12 C | 11 C | 115.23 4 C | 12 C | 13 H | 122.85 11 C | 12 C | 13 H | 121.76 11 C | 14 N | 15 O | 117.84 11 C | 14 N | 16 O | 119.13 15 O | 14 N | 16 O | 123.03 ------------------------------------------------------------------------------ number of included internuclear angles: 35 ============================================================================== 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=C7H7N2O6 charge=-1 mult=1 machinejob:Shirky Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 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 2.096 7 8.000 1.576 8 6.000 1.635 9 8.000 1.576 10 6.000 2.096 11 6.000 1.635 12 6.000 1.635 13 1.000 1.172 14 7.000 2.126 15 8.000 1.576 16 8.000 1.576 17 1.000 1.172 18 1.000 1.172 19 1.000 1.172 20 1.000 1.172 21 1.000 1.172 22 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 4.50585124 0.87223893 5.70191114 1.576 2 3.70169913 2.01958229 3.83958239 2.126 3 4.51678331 4.10843437 3.20290725 1.576 4 1.69782803 0.84921640 2.32503315 1.635 5 0.72753877 -1.45508145 3.09031360 1.635 6 -1.58362257 -2.42562771 1.86900826 2.096 7 -3.96775568 -1.64015177 3.20874273 1.576 8 -1.59508565 -1.68013837 -0.83512727 1.635 9 -2.94890991 -3.19898107 -2.46494979 1.576 10 -1.48584059 -5.03301305 -3.78869907 2.096 11 -0.56676480 0.63811511 -1.52144929 1.635 12 0.96857521 2.06898918 0.10276264 1.635 13 1.63867015 3.91205405 -0.41079875 1.172 14 -1.00822557 1.70638288 -4.02931977 2.126 15 -1.23917466 4.01743462 -4.20166845 1.576 16 -1.11273120 0.28109296 -5.86483519 1.576 17 1.54912738 -2.44190959 4.66982406 1.172 18 -1.73441704 -4.47302299 2.02871845 1.172 19 -3.88118544 0.17199719 3.34585935 1.172 20 -2.80431753 -6.10358062 -4.95263800 1.172 21 -0.54689055 -6.31728028 -2.46685086 1.172 22 -0.08357698 -4.12531908 -4.99386615 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 63, 0 ) 0 2 ( 61, 0 ) 0 3 ( 64, 0 ) 0 4 ( 14, 0 ) 0 5 ( 25, 0 ) 0 6 ( 46, 0 ) 0 7 ( 61, 0 ) 0 8 ( 14, 0 ) 0 9 ( 32, 0 ) 0 10 ( 88, 0 ) 0 11 ( 12, 0 ) 0 12 ( 30, 0 ) 0 13 ( 56, 0 ) 0 14 ( 60, 0 ) 0 15 ( 63, 0 ) 0 16 ( 54, 0 ) 0 17 ( 62, 0 ) 0 18 ( 31, 0 ) 0 19 ( 56, 0 ) 0 20 ( 33, 0 ) 0 21 ( 33, 0 ) 0 22 ( 30, 0 ) 0 number of -cosmo- surface points = 988 molecular surface = 217.349 angstrom**2 molecular volume = 128.072 angstrom**3 G(cav/disp) = 1.947 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 22 No. of electrons : 112 Alpha electrons : 56 Beta electrons : 56 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 505 number of shells: 207 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 20.0 434 N 0.65 49 19.0 434 C 0.70 49 17.0 434 H 0.35 45 17.0 434 Grid pruning is: on Number of quadrature shells: 1050 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 9.81361E-07 Largest S eigenvalue : 6.12106E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 9.81D-07 1.55D-06 2.25D-06 5.54D-06 6.12D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -824.46520260 Renormalizing density from 111.00 to 112 Non-variational initial energy ------------------------------ Total energy = -837.271034 1-e energy = -3202.537625 2-e energy = 1336.060032 HOMO = 0.021965 LUMO = 0.121780 Time after variat. SCF: 65.0 Time prior to 1st pass: 65.0 Grid integrated density: 111.998678222713 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62243486 Stack Space remaining (MW): 62.26 62255908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -830.9789223454 -1.86D+03 2.80D+01 8.54D+00 133.1 d= 0,ls=0.0,diis 2 -826.4285403160 4.55D+00 2.80D+01 3.54D+01 214.3 d= 0,ls=0.0,diis 3 -831.5487188952 -5.12D+00 7.51D-03 3.40D+00 282.3 d= 0,ls=0.0,diis 4 -831.8456186912 -2.97D-01 2.02D-03 5.93D-01 350.5 d= 0,ls=0.0,diis 5 -831.8759670909 -3.03D-02 7.88D-04 2.42D-01 419.5 Resetting Diis d= 0,ls=0.0,diis 6 -831.8952953129 -1.93D-02 3.15D-04 4.33D-02 488.0 d= 0,ls=0.0,diis 7 -831.8991544074 -3.86D-03 2.86D-04 3.51D-03 554.7 d= 0,ls=0.0,diis 8 -831.8975703550 1.58D-03 1.84D-04 1.80D-02 622.6 d= 0,ls=0.0,diis 9 -831.8995098255 -1.94D-03 2.87D-05 5.19D-04 691.8 d= 0,ls=0.0,diis 10 -831.8995563892 -4.66D-05 8.38D-06 3.08D-05 759.4 d= 0,ls=0.0,diis 11 -831.8995589383 -2.55D-06 3.63D-06 2.86D-06 826.3 d= 0,ls=0.0,diis 12 -831.8995591933 -2.55D-07 1.52D-06 8.83D-07 893.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62239510 Stack Space remaining (MW): 62.26 62255908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -831.9830162968 -8.35D-02 2.27D-03 1.16D-02 971.2 d= 0,ls=0.0,diis 2 -831.9859287269 -2.91D-03 2.09D-04 7.61D-03 1049.5 d= 0,ls=0.0,diis 3 -831.9864050148 -4.76D-04 1.11D-04 3.62D-03 1126.5 d= 0,ls=0.0,diis 4 -831.9866914923 -2.86D-04 2.95D-05 1.69D-04 1202.7 d= 0,ls=0.0,diis 5 -831.9866927227 -1.23D-06 1.36D-05 1.10D-04 1279.3 d= 0,ls=0.0,diis 6 -831.9867019618 -9.24D-06 4.98D-06 1.01D-05 1356.2 d= 0,ls=0.0,diis 7 -831.9867041382 -2.18D-06 1.67D-06 1.30D-06 1433.3 d= 0,ls=0.0,diis 8 -831.9867042842 -1.46D-07 7.26D-07 1.60D-07 1509.6 Total DFT energy = -831.986704284247 One electron energy = -3212.868540028102 Coulomb energy = 1442.488009887639 Exchange-Corr. energy = -106.137329924890 Nuclear repulsion energy = 1029.206558364139 COSMO energy = 15.324597416968 Numeric. integr. density = 112.000025329951 Total iterative time = 1444.7s COSMO solvation results ----------------------- gas phase energy = -831.899559193342 sol phase energy = -831.986704284247 (electrostatic) solvation energy = 0.087145090905 ( 54.68 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.918111D+01 MO Center= -5.9D-01, 1.5D-01, -3.1D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.552676 16 O s 418 0.463222 16 O s 430 -0.053858 16 O s 426 0.044414 16 O s 372 0.038154 14 N s Vector 2 Occ=2.000000D+00 E=-1.918018D+01 MO Center= -6.6D-01, 2.1D+00, -2.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552672 15 O s 389 0.463252 15 O s 401 -0.051153 15 O s 397 0.043583 15 O s 372 0.033921 14 N s Vector 3 Occ=2.000000D+00 E=-1.917679D+01 MO Center= 2.4D+00, 4.6D-01, 3.0D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552662 1 O s 2 0.463200 1 O s 14 -0.059542 1 O s 10 0.045257 1 O s 43 0.041107 2 N s Vector 4 Occ=2.000000D+00 E=-1.917612D+01 MO Center= 2.4D+00, 2.2D+00, 1.7D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552657 3 O s 60 0.463227 3 O s 72 -0.054330 3 O s 68 0.044423 3 O s 43 0.039474 2 N s Vector 5 Occ=2.000000D+00 E=-1.915880D+01 MO Center= -1.6D+00, -1.7D+00, -1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.552755 9 O s 234 0.463091 9 O s 242 0.045251 9 O s Vector 6 Occ=2.000000D+00 E=-1.912405D+01 MO Center= -2.1D+00, -8.7D-01, 1.7D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.552708 7 O s 176 0.463264 7 O s 184 0.037328 7 O s Vector 7 Occ=2.000000D+00 E=-1.457177D+01 MO Center= -5.3D-01, 9.0D-01, -2.1D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.559275 14 N s 360 0.457657 14 N s 368 0.051211 14 N s Vector 8 Occ=2.000000D+00 E=-1.456777D+01 MO Center= 2.0D+00, 1.1D+00, 2.0D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559271 2 N s 31 0.457698 2 N s 39 0.051773 2 N s Vector 9 Occ=2.000000D+00 E=-1.023944D+01 MO Center= -7.9D-01, -7.6D-01, -4.8D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.534459 8 C s 205 0.427949 8 C s 291 0.183569 11 C s 292 0.147065 11 C s 213 0.051602 8 C s 209 0.031619 8 C s Vector 10 Occ=2.000000D+00 E=-1.023850D+01 MO Center= -3.6D-01, 2.1D-01, -7.7D-01, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.534614 11 C s 292 0.428005 11 C s 204 -0.183594 8 C s 205 -0.146905 8 C s 300 0.065873 11 C s 296 0.029122 11 C s 213 -0.026738 8 C s Vector 11 Occ=2.000000D+00 E=-1.023386D+01 MO Center= -8.4D-01, -1.3D+00, 9.9D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.565166 6 C s 147 0.452626 6 C s 155 0.068554 6 C s 151 0.030027 6 C s Vector 12 Occ=2.000000D+00 E=-1.023201D+01 MO Center= 9.0D-01, 4.5D-01, 1.2D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565241 4 C s 89 0.452566 4 C s 97 0.075604 4 C s 43 -0.035157 2 N s 93 0.029093 4 C s Vector 13 Occ=2.000000D+00 E=-1.021709D+01 MO Center= -7.9D-01, -2.7D+00, -2.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.565246 10 C s 263 0.453104 10 C s 271 0.079602 10 C s 267 0.026360 10 C s Vector 14 Occ=2.000000D+00 E=-1.017687D+01 MO Center= 5.1D-01, 1.1D+00, 5.4D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.565178 12 C s 321 0.452559 12 C s 325 0.041161 12 C s 329 0.031628 12 C s Vector 15 Occ=2.000000D+00 E=-1.017197D+01 MO Center= 3.9D-01, -7.7D-01, 1.6D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565195 5 C s 118 0.452645 5 C s 126 0.043879 5 C s 122 0.038133 5 C s Vector 16 Occ=2.000000D+00 E=-1.247656D+00 MO Center= -5.8D-01, 1.0D+00, -2.4D+00, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 0.389520 14 N s 422 0.268863 16 O s 393 0.267091 15 O s 368 0.159129 14 N s 426 0.158730 16 O s 397 0.155813 15 O s 360 -0.139038 14 N s 372 0.101027 14 N s 359 -0.092104 14 N s 418 -0.092169 16 O s Vector 17 Occ=2.000000D+00 E=-1.242755D+00 MO Center= 2.2D+00, 1.2D+00, 2.2D+00, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.390414 2 N s 6 0.268389 1 O s 64 0.267599 3 O s 10 0.159533 1 O s 68 0.158287 3 O s 39 0.144466 2 N s 31 -0.138698 2 N s 43 0.098691 2 N s 2 -0.092161 1 O s 30 -0.091883 2 N s Vector 18 Occ=2.000000D+00 E=-1.074404D+00 MO Center= -7.1D-01, 6.2D-01, -2.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.333063 15 O s 422 -0.323169 16 O s 397 0.235097 15 O s 426 -0.223839 16 O s 238 -0.201241 9 O s 366 0.174565 14 N py 242 -0.123804 9 O s 362 0.122934 14 N py 389 -0.113443 15 O s 418 0.109825 16 O s Vector 19 Occ=2.000000D+00 E=-1.067883D+00 MO Center= 2.2D+00, 1.2D+00, 2.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357380 1 O s 64 -0.357782 3 O s 10 0.267466 1 O s 68 -0.268084 3 O s 37 -0.164058 2 N py 38 0.126768 2 N pz 2 -0.122489 1 O s 60 0.122647 3 O s 33 -0.115178 2 N py 34 0.088921 2 N pz Vector 20 Occ=2.000000D+00 E=-1.063949D+00 MO Center= -1.2D+00, -1.2D+00, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.457281 9 O s 242 0.299504 9 O s 422 -0.158841 16 O s 234 -0.153716 9 O s 393 0.135373 15 O s 426 -0.122886 16 O s 209 0.122112 8 C s 233 -0.099456 9 O s 397 0.097799 15 O s 213 0.094542 8 C s Vector 21 Occ=2.000000D+00 E=-1.006480D+00 MO Center= -1.9D+00, -7.9D-01, 1.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.503223 7 O s 184 0.359802 7 O s 176 -0.171536 7 O s 151 0.165535 6 C s 175 -0.111262 7 O s 466 0.094170 19 H s 238 -0.073475 9 O s 155 -0.069645 6 C s 242 -0.057977 9 O s 467 0.056823 19 H s Vector 22 Occ=2.000000D+00 E=-8.830903D-01 MO Center= 2.0D-01, 3.1D-01, 1.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.252239 11 C s 93 0.243819 4 C s 325 0.211752 12 C s 122 0.143471 5 C s 209 0.132942 8 C s 329 0.102914 12 C s 292 -0.093808 11 C s 89 -0.090625 4 C s 180 -0.091019 7 O s 300 0.085683 11 C s Vector 23 Occ=2.000000D+00 E=-8.296989D-01 MO Center= 4.2D-01, 5.2D-01, 9.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.246907 4 C s 296 -0.242723 11 C s 372 0.150170 14 N s 364 -0.141915 14 N s 43 -0.135284 2 N s 35 0.133706 2 N s 367 -0.127877 14 N pz 122 0.120539 5 C s 6 -0.114452 1 O s 393 0.114591 15 O s Vector 24 Occ=2.000000D+00 E=-7.756982D-01 MO Center= -3.0D-01, -4.9D-01, 3.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.271820 6 C s 209 0.200238 8 C s 122 0.168303 5 C s 180 -0.134828 7 O s 35 -0.113904 2 N s 155 0.113863 6 C s 364 -0.109095 14 N s 267 -0.102737 10 C s 184 -0.100593 7 O s 147 -0.099204 6 C s Vector 25 Occ=2.000000D+00 E=-7.232195D-01 MO Center= -4.1D-02, -8.1D-01, -3.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 0.290979 10 C s 35 -0.187034 2 N s 325 0.180211 12 C s 209 -0.145079 8 C s 6 0.121567 1 O s 10 0.112868 1 O s 64 0.112820 3 O s 39 -0.110583 2 N s 240 -0.108550 9 O py 68 0.105259 3 O s Vector 26 Occ=2.000000D+00 E=-7.093896D-01 MO Center= -1.1D-01, -1.6D-02, -3.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.245407 12 C s 364 -0.216177 14 N s 122 -0.192366 5 C s 267 -0.153313 10 C s 368 -0.141838 14 N s 422 0.140764 16 O s 426 0.135938 16 O s 151 -0.129376 6 C s 393 0.128269 15 O s 397 0.124394 15 O s Vector 27 Occ=2.000000D+00 E=-6.641596D-01 MO Center= 5.7D-02, -7.8D-01, -5.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 0.245858 10 C s 35 0.192452 2 N s 122 -0.186277 5 C s 209 0.167585 8 C s 238 -0.161469 9 O s 242 -0.144138 9 O s 68 -0.135306 3 O s 64 -0.134283 3 O s 10 -0.114425 1 O s 6 -0.109795 1 O s Vector 28 Occ=2.000000D+00 E=-6.329085D-01 MO Center= -4.0D-01, -2.6D-01, 2.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.240998 6 C s 325 0.174758 12 C s 122 -0.124604 5 C s 296 -0.122180 11 C s 298 0.111128 11 C py 393 -0.109146 15 O s 209 -0.108476 8 C s 397 -0.108518 15 O s 364 0.104786 14 N s 211 -0.101698 8 C py Vector 29 Occ=2.000000D+00 E=-5.966213D-01 MO Center= 1.1D-01, 5.3D-01, -8.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 0.213199 16 O s 422 0.196923 16 O s 364 -0.179834 14 N s 397 0.165102 15 O s 393 0.151635 15 O s 10 -0.144270 1 O s 6 -0.134821 1 O s 367 0.129663 14 N pz 35 0.126345 2 N s 209 -0.124541 8 C s Vector 30 Occ=2.000000D+00 E=-5.849278D-01 MO Center= 1.1D+00, 8.9D-01, 7.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.192389 1 O s 68 0.178089 3 O s 6 0.175118 1 O s 64 0.161458 3 O s 35 -0.150285 2 N s 36 -0.129946 2 N px 397 0.123725 15 O s 8 -0.117198 1 O py 66 0.116429 3 O py 367 0.114632 14 N pz Vector 31 Occ=2.000000D+00 E=-5.541184D-01 MO Center= -3.1D-01, 7.7D-01, -1.6D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.284354 14 N px 361 0.187039 14 N px 369 0.177588 14 N px 394 0.157225 15 O px 423 0.156793 16 O px 220 0.154001 8 C pz 398 0.120628 15 O px 427 0.120624 16 O px 390 0.106364 15 O px 419 0.105977 16 O px Vector 32 Occ=2.000000D+00 E=-5.484019D-01 MO Center= 2.0D+00, 1.1D+00, 2.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.234681 2 N px 38 -0.191920 2 N pz 32 0.153985 2 N px 40 0.146697 2 N px 7 0.131964 1 O px 37 -0.130490 2 N py 34 -0.125417 2 N pz 65 0.119382 3 O px 42 -0.116541 2 N pz 155 -0.109228 6 C s Vector 33 Occ=2.000000D+00 E=-5.433856D-01 MO Center= -8.8D-02, 1.2D+00, -1.6D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 -0.223918 15 O s 426 0.205395 16 O s 366 0.204285 14 N py 395 -0.195050 15 O py 393 -0.185494 15 O s 425 -0.169060 16 O pz 422 0.163572 16 O s 391 -0.136826 15 O py 399 -0.134882 15 O py 362 0.134159 14 N py Vector 34 Occ=2.000000D+00 E=-5.360330D-01 MO Center= 1.3D+00, 9.6D-01, 8.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.209980 3 O s 10 0.191514 1 O s 37 0.175773 2 N py 64 -0.171571 3 O s 66 -0.170007 3 O py 6 0.150808 1 O s 9 0.143649 1 O pz 38 -0.119511 2 N pz 62 -0.120045 3 O py 70 -0.116053 3 O py Vector 35 Occ=2.000000D+00 E=-5.303860D-01 MO Center= -2.2D-01, -8.6D-01, -5.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 241 0.157834 9 O pz 240 0.129931 9 O py 296 -0.128983 11 C s 245 0.126109 9 O pz 268 0.124682 10 C px 211 -0.120710 8 C py 237 0.107457 9 O pz 10 -0.104664 1 O s 38 0.103942 2 N pz 244 0.103498 9 O py Vector 36 Occ=2.000000D+00 E=-5.133202D-01 MO Center= 9.8D-02, -2.2D-01, 3.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.186159 4 C s 447 -0.142581 17 H s 124 0.121760 5 C py 367 0.115440 14 N pz 122 -0.107171 5 C s 125 -0.104143 5 C pz 446 -0.104197 17 H s 325 -0.100427 12 C s 212 0.099321 8 C pz 328 0.094897 12 C pz Vector 37 Occ=2.000000D+00 E=-5.001915D-01 MO Center= -1.1D+00, -6.3D-01, 6.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 182 0.232343 7 O py 186 0.167649 7 O py 178 0.162174 7 O py 467 0.138249 19 H s 152 0.118245 6 C px 212 0.117241 8 C pz 154 -0.115338 6 C pz 466 0.110749 19 H s 184 -0.104998 7 O s 240 -0.089329 9 O py Vector 38 Occ=2.000000D+00 E=-4.838854D-01 MO Center= -2.2D-01, -5.1D-01, -2.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 241 -0.110770 9 O pz 269 0.108575 10 C py 123 -0.107997 5 C px 328 0.105113 12 C pz 95 0.104202 4 C py 298 -0.102125 11 C py 152 0.101289 6 C px 302 -0.096798 11 C py 245 -0.093724 9 O pz 326 0.089251 12 C px Vector 39 Occ=2.000000D+00 E=-4.711863D-01 MO Center= -1.1D+00, -1.6D+00, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 0.189538 9 O px 243 0.161750 9 O px 270 0.158848 10 C pz 235 0.130542 9 O px 477 -0.130532 20 H s 240 -0.122677 9 O py 266 0.112311 10 C pz 244 -0.103873 9 O py 242 -0.102465 9 O s 476 -0.100629 20 H s Vector 40 Occ=2.000000D+00 E=-4.422558D-01 MO Center= -5.6D-01, -1.2D+00, -3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 0.150733 10 C py 153 0.122634 6 C py 497 0.110108 22 H s 239 0.105472 9 O px 265 0.105848 10 C py 328 -0.105850 12 C pz 155 -0.101825 6 C s 96 0.099040 4 C pz 181 0.098046 7 O px 124 0.093067 5 C py Vector 41 Occ=2.000000D+00 E=-4.333201D-01 MO Center= -1.5D-01, -1.4D-01, -1.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 0.174140 12 C py 350 0.140427 13 H s 240 -0.126663 9 O py 323 0.122927 12 C py 349 0.113190 13 H s 209 0.110171 8 C s 270 0.107089 10 C pz 244 -0.105100 9 O py 331 0.103839 12 C py 298 -0.103312 11 C py Vector 42 Occ=2.000000D+00 E=-4.311645D-01 MO Center= -7.6D-01, -1.6D+00, -2.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.164240 7 O px 270 0.149713 10 C pz 185 0.147696 7 O px 154 0.146552 6 C pz 487 0.138204 21 H s 123 -0.126647 5 C px 153 0.119047 6 C py 177 0.113269 7 O px 266 0.106019 10 C pz 486 0.102491 21 H s Vector 43 Occ=2.000000D+00 E=-3.933171D-01 MO Center= -9.9D-02, -5.2D-01, 1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 447 0.164081 17 H s 125 0.161109 5 C pz 446 0.126193 17 H s 183 -0.121459 7 O pz 95 0.117579 4 C py 121 0.114655 5 C pz 187 -0.111316 7 O pz 124 -0.108698 5 C py 129 0.105102 5 C pz 152 -0.105544 6 C px Vector 44 Occ=2.000000D+00 E=-3.694760D-01 MO Center= -9.4D-01, -8.8D-01, 7.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 182 0.170549 7 O py 184 -0.165484 7 O s 181 0.142443 7 O px 186 0.137151 7 O py 185 0.131323 7 O px 457 0.130475 18 H s 153 -0.128981 6 C py 180 -0.125131 7 O s 178 0.121109 7 O py 467 0.118298 19 H s Vector 45 Occ=2.000000D+00 E=-3.654369D-01 MO Center= -8.5D-01, -1.6D+00, -9.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 0.176343 9 O px 477 0.162303 20 H s 268 -0.159901 10 C px 243 0.156455 9 O px 211 -0.127257 8 C py 235 0.121800 9 O px 242 -0.114475 9 O s 264 -0.114540 10 C px 272 -0.113589 10 C px 476 0.111851 20 H s Vector 46 Occ=2.000000D+00 E=-3.522658D-01 MO Center= -2.1D-01, 9.6D-02, -1.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 0.143535 12 C px 396 -0.128062 15 O pz 239 -0.118601 9 O px 400 -0.118762 15 O pz 94 0.116521 4 C px 243 -0.111633 9 O px 297 0.109376 11 C px 330 0.103709 12 C px 213 -0.101686 8 C s 322 0.096424 12 C px Vector 47 Occ=2.000000D+00 E=-3.415112D-01 MO Center= -5.0D-01, 8.9D-01, -2.2D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.256151 15 O px 398 0.234242 15 O px 423 -0.202877 16 O px 427 -0.186716 16 O px 390 0.176698 15 O px 425 0.158951 16 O pz 396 0.142246 15 O pz 419 -0.139128 16 O px 429 0.138519 16 O pz 400 0.134699 15 O pz Vector 48 Occ=2.000000D+00 E=-3.377172D-01 MO Center= 3.1D-01, 8.4D-01, -5.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 -0.187046 16 O px 7 0.176677 1 O px 427 -0.171217 16 O px 11 0.162326 1 O px 394 0.149807 15 O px 396 -0.144609 15 O pz 398 0.138817 15 O px 400 -0.137161 15 O pz 419 -0.128942 16 O px 3 0.122591 1 O px Vector 49 Occ=2.000000D+00 E=-3.372946D-01 MO Center= 1.8D+00, 1.2D+00, 1.5D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.236736 3 O px 69 0.218450 3 O px 9 0.176063 1 O pz 61 0.163690 3 O px 8 0.159475 1 O py 13 0.159139 1 O pz 12 0.150003 1 O py 307 0.144199 11 C pz 7 -0.138057 1 O px 67 -0.130077 3 O pz Vector 50 Occ=2.000000D+00 E=-3.343627D-01 MO Center= 1.4D+00, 1.2D+00, 1.2D+00, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.181610 3 O pz 71 0.177571 3 O pz 7 0.173308 1 O px 11 0.158163 1 O px 396 0.158504 15 O pz 65 0.154839 3 O px 400 0.149753 15 O pz 69 0.142328 3 O px 97 0.128909 4 C s 63 0.127225 3 O pz Vector 51 Occ=2.000000D+00 E=-3.192406D-01 MO Center= -3.4D-01, 8.2D-01, -1.5D+00, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.258660 15 O pz 424 0.256289 16 O py 400 0.248295 15 O pz 428 0.230984 16 O py 392 0.179112 15 O pz 420 0.179636 16 O py 429 -0.129178 16 O pz 425 -0.118742 16 O pz 131 -0.099504 5 C px 183 -0.092377 7 O pz Vector 52 Occ=2.000000D+00 E=-3.143074D-01 MO Center= 1.9D+00, 1.0D+00, 1.8D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.253289 1 O py 67 -0.243393 3 O pz 12 0.232856 1 O py 71 -0.225455 3 O pz 7 0.180112 1 O px 4 0.177337 1 O py 11 0.175810 1 O px 63 -0.169480 3 O pz 131 -0.146882 5 C px 65 -0.142875 3 O px Vector 53 Occ=2.000000D+00 E=-3.089617D-01 MO Center= -1.3D+00, -9.9D-01, 1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 183 0.232361 7 O pz 187 0.229067 7 O pz 179 0.161700 7 O pz 181 0.160548 7 O px 185 0.156315 7 O px 240 -0.146932 9 O py 244 -0.145185 9 O py 241 0.141376 9 O pz 245 0.138482 9 O pz 219 -0.113863 8 C py Vector 54 Occ=2.000000D+00 E=-2.777747D-01 MO Center= -1.3D+00, -1.2D+00, -8.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 187 0.222251 7 O pz 245 -0.222637 9 O pz 241 -0.221312 9 O pz 183 0.218120 7 O pz 244 0.172270 9 O py 240 0.168793 9 O py 237 -0.154443 9 O pz 179 0.152596 7 O pz 236 0.117066 9 O py 154 -0.115208 6 C pz Vector 55 Occ=2.000000D+00 E=-2.652933D-01 MO Center= 5.8D-03, -4.4D-03, 2.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 297 0.184057 11 C px 302 -0.159467 11 C py 94 -0.136813 4 C px 99 0.131489 4 C py 215 -0.131003 8 C py 210 0.127564 8 C px 293 0.121461 11 C px 125 0.117907 5 C pz 301 0.111405 11 C px 98 -0.108906 4 C px Vector 56 Occ=2.000000D+00 E=-1.824789D-01 MO Center= -1.3D-01, -2.8D-01, 5.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.192498 8 C px 330 -0.190104 12 C px 210 0.182128 8 C px 326 -0.175633 12 C px 129 -0.159510 5 C pz 372 -0.145788 14 N s 123 0.138129 5 C px 155 -0.136248 6 C s 127 0.135553 5 C px 131 0.134581 5 C px Vector 57 Occ=0.000000D+00 E=-1.062992D-01 MO Center= 1.4D+00, 1.0D+00, 1.1D+00, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.245877 2 N px 220 -0.215496 8 C pz 36 0.210006 2 N px 42 -0.201022 2 N pz 369 0.182494 14 N px 38 -0.172698 2 N pz 69 -0.162770 3 O px 11 -0.160498 1 O px 41 -0.154145 2 N py 365 0.153626 14 N px Vector 58 Occ=0.000000D+00 E=-1.013403D-01 MO Center= -2.4D-01, 6.0D-01, -1.3D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 369 0.351492 14 N px 365 0.299643 14 N px 427 -0.233543 16 O px 398 -0.231015 15 O px 423 -0.203163 16 O px 361 0.199839 14 N px 394 -0.199940 15 O px 373 0.183072 14 N px 271 0.161372 10 C s 214 -0.159182 8 C px Vector 59 Occ=0.000000D+00 E=-7.055328D-03 MO Center= -2.5D-01, -9.4D-01, 2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.920507 10 C s 352 -1.442598 13 H s 449 -1.427389 17 H s 220 1.117567 8 C pz 102 -1.036325 4 C px 133 1.030271 5 C pz 335 1.016385 12 C py 459 -0.968124 18 H s 219 0.961277 8 C py 43 0.879148 2 N s Vector 60 Occ=0.000000D+00 E= 3.160264D-03 MO Center= -3.4D-01, -6.7D-01, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 2.333805 10 C s 479 -1.250991 20 H s 352 0.847642 13 H s 220 0.823365 8 C pz 449 0.701191 17 H s 104 0.692929 4 C pz 305 0.655737 11 C px 334 -0.653363 12 C px 130 -0.604616 5 C s 133 -0.591563 5 C pz Vector 61 Occ=0.000000D+00 E= 9.582597D-03 MO Center= -4.1D-01, -9.7D-01, -7.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.203966 10 C s 352 1.710916 13 H s 161 -1.451692 6 C py 459 -1.354881 18 H s 489 -1.186593 21 H s 335 -1.177038 12 C py 499 -1.133323 22 H s 469 1.046279 19 H s 336 0.686967 12 C pz 372 -0.639813 14 N s Vector 62 Occ=0.000000D+00 E= 1.432924D-02 MO Center= 2.4D-01, -3.8D-01, 9.2D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 3.769711 13 H s 335 -3.401496 12 C py 449 -2.804090 17 H s 131 2.154047 5 C px 133 2.074096 5 C pz 275 -1.924939 10 C s 459 -1.909678 18 H s 219 -1.624926 8 C py 220 1.366075 8 C pz 217 1.354279 8 C s Vector 63 Occ=0.000000D+00 E= 1.634700D-02 MO Center= -4.5D-01, -4.2D-01, 7.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 449 2.824811 17 H s 352 1.799180 13 H s 43 -1.724971 2 N s 133 -1.675766 5 C pz 102 1.475035 4 C px 479 -1.466879 20 H s 130 -1.457187 5 C s 220 1.457291 8 C pz 103 1.425400 4 C py 335 -1.411245 12 C py Vector 64 Occ=0.000000D+00 E= 3.177342D-02 MO Center= -2.3D-01, -9.9D-01, -4.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 4.365217 18 H s 161 3.167860 6 C py 352 3.005593 13 H s 275 2.770343 10 C s 43 2.429965 2 N s 499 -2.189606 22 H s 307 -2.005027 11 C pz 335 -1.850742 12 C py 104 -1.776568 4 C pz 449 -1.551767 17 H s Vector 65 Occ=0.000000D+00 E= 3.551517D-02 MO Center= -1.9D-01, -9.2D-01, -5.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.719699 10 C s 449 2.832160 17 H s 372 -2.804289 14 N s 133 -2.528201 5 C pz 352 -2.458538 13 H s 131 -2.159135 5 C px 219 2.121515 8 C py 43 -2.030408 2 N s 307 -1.841854 11 C pz 306 1.814765 11 C py Vector 66 Occ=0.000000D+00 E= 3.830613D-02 MO Center= -4.8D-01, -1.9D+00, -9.6D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 479 3.662918 20 H s 161 -2.934343 6 C py 459 -2.603431 18 H s 307 2.020203 11 C pz 449 2.030136 17 H s 372 2.001019 14 N s 219 1.916332 8 C py 131 -1.668420 5 C px 104 1.655417 4 C pz 217 -1.555145 8 C s Vector 67 Occ=0.000000D+00 E= 4.232312D-02 MO Center= 4.5D-01, -9.8D-01, -2.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 449 3.499341 17 H s 43 2.833360 2 N s 104 -2.750476 4 C pz 132 2.535427 5 C py 130 -2.124421 5 C s 499 2.105427 22 H s 489 -1.835786 21 H s 307 -1.659991 11 C pz 102 -1.589905 4 C px 101 -1.548181 4 C s Vector 68 Occ=0.000000D+00 E= 5.440846D-02 MO Center= 1.8D-01, -6.1D-01, -1.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 3.758105 6 C py 459 3.548241 18 H s 102 2.410903 4 C px 499 2.402092 22 H s 489 -2.298567 21 H s 449 -2.205593 17 H s 43 -1.914741 2 N s 188 -1.501124 7 O s 132 -1.455540 5 C py 104 1.306821 4 C pz Vector 69 Occ=0.000000D+00 E= 6.522211D-02 MO Center= 9.7D-02, -7.5D-01, 4.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 3.998735 18 H s 489 -3.402800 21 H s 131 2.928485 5 C px 372 2.713949 14 N s 449 -2.597062 17 H s 103 2.258999 4 C py 161 2.162354 6 C py 217 2.123623 8 C s 219 -1.987258 8 C py 160 1.911727 6 C px Vector 70 Occ=0.000000D+00 E= 7.105445D-02 MO Center= 3.2D-01, -3.3D-01, -1.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 479 3.465236 20 H s 220 3.041967 8 C pz 372 -2.264177 14 N s 449 2.246599 17 H s 275 2.174920 10 C s 352 2.156164 13 H s 489 -2.095088 21 H s 130 -1.945244 5 C s 276 1.943213 10 C px 307 -1.939897 11 C pz Vector 71 Occ=0.000000D+00 E= 7.797535D-02 MO Center= -2.7D-02, 5.5D-02, -9.8D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.878584 1 O s 307 2.788392 11 C pz 43 -2.735249 2 N s 161 -2.473921 6 C py 352 2.416738 13 H s 306 -2.364689 11 C py 160 2.198003 6 C px 372 2.180567 14 N s 130 -2.139922 5 C s 46 -2.079337 2 N pz Vector 72 Occ=0.000000D+00 E= 8.234343D-02 MO Center= -4.4D-01, -1.2D-01, -7.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.658371 2 N s 220 -4.399522 8 C pz 307 3.748674 11 C pz 103 -3.099417 4 C py 217 -2.877196 8 C s 102 -2.721190 4 C px 72 -2.604387 3 O s 372 2.519381 14 N s 275 -2.300295 10 C s 304 -2.292394 11 C s Vector 73 Occ=0.000000D+00 E= 8.515358D-02 MO Center= -2.8D-01, -1.4D+00, -1.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.070805 2 N s 459 -3.815538 18 H s 161 -2.844338 6 C py 449 2.681352 17 H s 499 2.693334 22 H s 102 -2.031739 4 C px 103 -2.004561 4 C py 306 -1.925204 11 C py 131 -1.793059 5 C px 479 -1.700968 20 H s Vector 74 Occ=0.000000D+00 E= 9.151162D-02 MO Center= -9.9D-01, -5.9D-01, -4.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 5.496259 14 N s 459 -4.886499 18 H s 275 4.509144 10 C s 220 4.401167 8 C pz 489 3.710282 21 H s 161 -3.403189 6 C py 219 3.131611 8 C py 277 3.022489 10 C py 430 -2.439619 16 O s 307 2.216821 11 C pz Vector 75 Occ=0.000000D+00 E= 9.914937D-02 MO Center= -2.2D-01, -1.1D+00, 9.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 6.504947 8 C s 162 6.274351 6 C pz 219 -5.080388 8 C py 275 -5.023640 10 C s 103 3.407896 4 C py 161 3.396696 6 C py 132 3.226587 5 C py 131 3.207268 5 C px 160 3.101916 6 C px 305 -2.924321 11 C px Vector 76 Occ=0.000000D+00 E= 1.013159D-01 MO Center= 2.9D-02, -3.3D-01, 4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -5.749827 10 C s 161 5.427836 6 C py 459 5.023782 18 H s 372 4.978952 14 N s 43 -4.599903 2 N s 219 -4.505760 8 C py 102 4.176593 4 C px 352 3.193524 13 H s 220 -3.166495 8 C pz 133 -3.121057 5 C pz Vector 77 Occ=0.000000D+00 E= 1.063774D-01 MO Center= -4.5D-01, -5.5D-01, -3.9D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 7.614305 14 N s 307 6.346248 11 C pz 401 -5.254114 15 O s 104 4.852702 4 C pz 220 -4.367834 8 C pz 459 -3.533296 18 H s 43 -3.465356 2 N s 374 3.322784 14 N py 160 -3.076960 6 C px 101 3.040064 4 C s Vector 78 Occ=0.000000D+00 E= 1.116424D-01 MO Center= 8.2D-03, -1.8D-01, 3.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.826072 2 N s 275 6.572348 10 C s 220 6.465796 8 C pz 104 -4.959688 4 C pz 131 4.317029 5 C px 307 -4.165031 11 C pz 133 3.633549 5 C pz 160 3.562149 6 C px 130 -3.527842 5 C s 161 -3.431703 6 C py Vector 79 Occ=0.000000D+00 E= 1.180316D-01 MO Center= 2.6D-01, -5.3D-01, -5.6D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.243618 5 C py 217 4.248083 8 C s 220 4.251585 8 C pz 275 4.071617 10 C s 162 3.752260 6 C pz 219 -3.404475 8 C py 14 -3.358932 1 O s 130 -3.206290 5 C s 159 3.172461 6 C s 104 -2.971850 4 C pz Vector 80 Occ=0.000000D+00 E= 1.217920D-01 MO Center= 1.9D-01, -8.3D-01, 2.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 6.864186 8 C py 335 5.768973 12 C py 305 5.124047 11 C px 131 -4.953647 5 C px 352 -4.509979 13 H s 459 4.417279 18 H s 217 -4.360325 8 C s 133 -3.825652 5 C pz 479 3.691905 20 H s 159 -3.247827 6 C s Vector 81 Occ=0.000000D+00 E= 1.267331D-01 MO Center= 7.7D-03, 7.2D-02, 4.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.159896 2 N s 102 -4.779219 4 C px 220 4.046676 8 C pz 131 3.855596 5 C px 430 -2.780776 16 O s 499 -2.782456 22 H s 14 -2.635841 1 O s 161 2.553329 6 C py 160 -2.444089 6 C px 103 2.266586 4 C py Vector 82 Occ=0.000000D+00 E= 1.301748D-01 MO Center= 1.3D-01, -1.7D+00, -1.2D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 16.533233 10 C s 219 7.548291 8 C py 217 -6.191249 8 C s 131 -5.474699 5 C px 449 5.107269 17 H s 133 -4.817879 5 C pz 335 4.390317 12 C py 499 -4.193469 22 H s 307 -3.958061 11 C pz 103 -3.756419 4 C py Vector 83 Occ=0.000000D+00 E= 1.316227D-01 MO Center= 1.0D-01, 1.2D-01, -2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 335 7.482179 12 C py 352 -6.733256 13 H s 218 5.932854 8 C px 275 -5.536967 10 C s 43 4.732158 2 N s 160 -3.852262 6 C px 161 3.661137 6 C py 499 3.422342 22 H s 305 -3.275362 11 C px 334 2.900665 12 C px Vector 84 Occ=0.000000D+00 E= 1.402319D-01 MO Center= -1.7D-01, -4.9D-01, 8.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 449 7.513575 17 H s 133 -5.995569 5 C pz 459 -4.893219 18 H s 275 4.660312 10 C s 335 -3.899051 12 C py 352 3.876750 13 H s 131 -3.579913 5 C px 217 -3.538931 8 C s 132 3.445492 5 C py 306 3.219669 11 C py Vector 85 Occ=0.000000D+00 E= 1.444155D-01 MO Center= -8.0D-01, -1.4D+00, -8.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 7.848948 6 C py 219 -7.102342 8 C py 217 6.159505 8 C s 103 5.730738 4 C py 479 -5.664455 20 H s 459 5.426994 18 H s 336 -4.719324 12 C pz 160 4.088990 6 C px 162 3.694674 6 C pz 277 -3.487271 10 C py Vector 86 Occ=0.000000D+00 E= 1.460555D-01 MO Center= -1.4D-01, -7.5D-01, 8.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 11.366945 6 C pz 217 11.361364 8 C s 131 8.045929 5 C px 459 -7.589009 18 H s 220 7.453763 8 C pz 103 7.157310 4 C py 159 7.120083 6 C s 130 -7.005312 5 C s 306 -5.617862 11 C py 101 -5.585916 4 C s Vector 87 Occ=0.000000D+00 E= 1.493913D-01 MO Center= -3.4D-03, -1.8D+00, 6.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 12.412875 5 C px 449 -9.253836 17 H s 162 8.933664 6 C pz 133 7.838570 5 C pz 104 -6.719941 4 C pz 43 6.301645 2 N s 101 -6.097733 4 C s 217 6.077718 8 C s 161 5.745981 6 C py 459 5.567122 18 H s Vector 88 Occ=0.000000D+00 E= 1.537361D-01 MO Center= -3.6D-01, -2.7D-01, -6.9D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 305 8.417200 11 C px 131 -7.103928 5 C px 162 -6.549160 6 C pz 219 6.512556 8 C py 217 -6.351776 8 C s 275 6.144338 10 C s 103 -5.367276 4 C py 130 4.461073 5 C s 102 4.218904 4 C px 132 -4.136039 5 C py Vector 89 Occ=0.000000D+00 E= 1.566741D-01 MO Center= -2.1D-01, -6.2D-01, -3.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.225526 18 H s 372 6.112512 14 N s 489 -5.789497 21 H s 275 5.661777 10 C s 161 4.804532 6 C py 43 4.661983 2 N s 160 4.099320 6 C px 430 -3.231145 16 O s 103 -2.938318 4 C py 218 -2.941294 8 C px Vector 90 Occ=0.000000D+00 E= 1.618193D-01 MO Center= -2.9D-01, -3.2D-01, -1.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 6.193989 14 N s 307 6.065958 11 C pz 133 -4.539688 5 C pz 218 -4.383961 8 C px 220 -4.114095 8 C pz 162 4.085772 6 C pz 489 -3.933703 21 H s 430 -3.130523 16 O s 43 -3.017866 2 N s 336 -2.937840 12 C pz Vector 91 Occ=0.000000D+00 E= 1.661435D-01 MO Center= 8.8D-01, 3.8D-01, 2.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.269079 2 N s 102 -6.704855 4 C px 335 5.998161 12 C py 352 -5.750024 13 H s 161 -4.815726 6 C py 334 4.808785 12 C px 307 4.338684 11 C pz 103 -4.236269 4 C py 72 -4.067118 3 O s 219 3.966127 8 C py Vector 92 Occ=0.000000D+00 E= 1.691989D-01 MO Center= 5.7D-01, 2.1D-01, -2.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.887596 1 O s 132 6.723775 5 C py 43 -6.366407 2 N s 162 6.221831 6 C pz 45 5.948499 2 N py 336 -5.945735 12 C pz 401 5.310660 15 O s 374 -5.222268 14 N py 104 4.911848 4 C pz 46 -4.679687 2 N pz Vector 93 Occ=0.000000D+00 E= 1.742101D-01 MO Center= 3.9D-01, 1.2D-01, 4.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 17.197220 5 C px 220 17.016825 8 C pz 132 16.808848 5 C py 217 16.742847 8 C s 104 -14.958774 4 C pz 160 14.329334 6 C px 162 13.910541 6 C pz 130 -12.796790 5 C s 307 -12.785788 11 C pz 101 -12.317263 4 C s Vector 94 Occ=0.000000D+00 E= 1.802946D-01 MO Center= -3.4D-01, -1.2D+00, -1.2D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 15.221226 14 N s 307 14.029806 11 C pz 220 -10.385480 8 C pz 161 -9.401968 6 C py 219 7.903958 8 C py 217 -7.428427 8 C s 104 6.815264 4 C pz 459 -6.178196 18 H s 131 -5.843687 5 C px 159 -5.604575 6 C s Vector 95 Occ=0.000000D+00 E= 1.822891D-01 MO Center= -1.7D-01, -4.9D-01, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 11.864992 8 C pz 103 9.028084 4 C py 307 -7.865639 11 C pz 162 6.659049 6 C pz 217 6.604760 8 C s 130 -5.952187 5 C s 131 5.976662 5 C px 101 -5.338112 4 C s 161 4.747707 6 C py 159 4.723374 6 C s Vector 96 Occ=0.000000D+00 E= 1.877365D-01 MO Center= -5.1D-02, -9.9D-02, 4.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.541408 2 N s 219 -12.955951 8 C py 102 -10.348618 4 C px 104 -10.234720 4 C pz 275 -7.684931 10 C s 14 -6.756466 1 O s 307 -5.772720 11 C pz 220 -5.282093 8 C pz 306 5.237923 11 C py 161 5.031932 6 C py Vector 97 Occ=0.000000D+00 E= 1.931948D-01 MO Center= -2.0D-01, -4.4D-01, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 12.589296 5 C px 372 11.789755 14 N s 307 11.688213 11 C pz 162 10.404939 6 C pz 336 -8.584625 12 C pz 217 7.550517 8 C s 130 -6.701371 5 C s 219 -6.486647 8 C py 132 5.816837 5 C py 101 -5.653903 4 C s Vector 98 Occ=0.000000D+00 E= 1.976164D-01 MO Center= 6.2D-01, -1.8D-01, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.940712 2 N s 307 7.542370 11 C pz 372 6.742778 14 N s 161 -5.758098 6 C py 306 -4.755997 11 C py 219 3.919893 8 C py 336 -3.861814 12 C pz 103 -3.273884 4 C py 459 -3.213099 18 H s 130 -3.186660 5 C s Vector 99 Occ=0.000000D+00 E= 2.075098D-01 MO Center= 4.2D-01, -4.7D-01, 4.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.029463 2 N s 372 -7.212370 14 N s 459 -5.045965 18 H s 102 -3.933510 4 C px 489 3.324339 21 H s 161 -3.106774 6 C py 133 -2.960268 5 C pz 306 2.950110 11 C py 103 -2.836251 4 C py 307 -2.442407 11 C pz Vector 100 Occ=0.000000D+00 E= 2.114917D-01 MO Center= -4.6D-01, -5.6D-01, 4.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 11.156279 8 C py 275 9.154836 10 C s 162 -7.669015 6 C pz 217 -6.988564 8 C s 43 -6.762927 2 N s 160 -6.626418 6 C px 336 6.456699 12 C pz 130 6.109700 5 C s 132 -5.601512 5 C py 307 -5.169819 11 C pz Vector 101 Occ=0.000000D+00 E= 2.165270D-01 MO Center= 4.2D-01, 5.5D-01, 9.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.134271 2 N s 372 -10.799064 14 N s 104 -9.384934 4 C pz 102 -8.735494 4 C px 307 -7.894976 11 C pz 103 -4.135712 4 C py 132 3.674851 5 C py 305 -3.621973 11 C px 131 3.362959 5 C px 14 -3.340003 1 O s Vector 102 Occ=0.000000D+00 E= 2.215688D-01 MO Center= 7.5D-02, -7.3D-01, 6.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 20.895946 8 C s 219 -19.505141 8 C py 162 17.215651 6 C pz 131 15.955385 5 C px 103 14.797026 4 C py 160 13.120613 6 C px 130 -12.800454 5 C s 101 -11.114635 4 C s 161 10.420453 6 C py 43 -9.947148 2 N s Vector 103 Occ=0.000000D+00 E= 2.272435D-01 MO Center= -7.2D-01, -3.0D-01, -3.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 16.356377 14 N s 307 7.506486 11 C pz 43 6.098831 2 N s 217 -5.642037 8 C s 401 -5.597245 15 O s 132 -4.653632 5 C py 219 4.623728 8 C py 131 -4.552890 5 C px 159 -4.530066 6 C s 304 -4.183329 11 C s Vector 104 Occ=0.000000D+00 E= 2.345836D-01 MO Center= -2.4D-01, 1.8D-01, -6.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 5.637325 4 C pz 336 -5.431563 12 C pz 43 -4.988980 2 N s 162 4.286590 6 C pz 133 -3.977955 5 C pz 103 3.490844 4 C py 217 3.419762 8 C s 305 3.027743 11 C px 306 -2.655875 11 C py 372 -2.504074 14 N s Vector 105 Occ=0.000000D+00 E= 2.455964D-01 MO Center= -3.1D-01, 1.2D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 7.249061 14 N s 307 4.591695 11 C pz 220 -4.521126 8 C pz 401 -3.630034 15 O s 102 -3.545403 4 C px 374 3.435872 14 N py 305 -3.400858 11 C px 275 -3.270591 10 C s 188 2.949067 7 O s 218 2.882885 8 C px Vector 106 Occ=0.000000D+00 E= 2.458204D-01 MO Center= -1.7D-01, -6.2D-01, -5.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 20.627044 8 C pz 307 -11.487506 11 C pz 131 11.273289 5 C px 275 11.222272 10 C s 104 -10.528071 4 C pz 101 -9.850171 4 C s 132 9.387397 5 C py 130 -8.892830 5 C s 160 8.480027 6 C px 217 7.432047 8 C s Vector 107 Occ=0.000000D+00 E= 2.507537D-01 MO Center= 2.3D-01, 2.5D-01, 2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 13.120871 14 N s 131 -9.658176 5 C px 217 -9.259210 8 C s 220 -9.163640 8 C pz 132 -8.508789 5 C py 307 7.454377 11 C pz 162 -7.393661 6 C pz 159 -6.223680 6 C s 101 5.639818 4 C s 160 -5.196240 6 C px Vector 108 Occ=0.000000D+00 E= 2.581346D-01 MO Center= 5.3D-01, 5.4D-01, 3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 7.803887 11 C pz 336 -7.281606 12 C pz 219 -6.212288 8 C py 220 -6.230143 8 C pz 104 5.155572 4 C pz 374 -5.116396 14 N py 161 5.045710 6 C py 335 -4.299845 12 C py 43 4.276294 2 N s 275 -4.292952 10 C s Vector 109 Occ=0.000000D+00 E= 2.597885D-01 MO Center= 1.2D-01, 1.7D-01, -7.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 11.781942 5 C px 220 10.106416 8 C pz 217 8.881714 8 C s 336 -8.325157 12 C pz 101 -7.514680 4 C s 162 7.049322 6 C pz 130 -6.901545 5 C s 103 6.207539 4 C py 133 5.948344 5 C pz 334 -5.641089 12 C px Vector 110 Occ=0.000000D+00 E= 2.651890D-01 MO Center= 3.6D-01, 3.3D-01, 4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 7.655527 6 C py 132 -5.730670 5 C py 459 5.072340 18 H s 372 4.748841 14 N s 14 -4.458869 1 O s 72 3.819751 3 O s 217 -3.822544 8 C s 45 -3.741569 2 N py 155 -3.705079 6 C s 131 -3.564850 5 C px Vector 111 Occ=0.000000D+00 E= 2.683324D-01 MO Center= -4.2D-01, 1.8D-01, -5.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 17.441436 8 C pz 131 15.323848 5 C px 130 -14.537334 5 C s 162 14.234432 6 C pz 132 11.870518 5 C py 101 -11.690954 4 C s 217 11.670754 8 C s 160 11.594512 6 C px 104 -9.716561 4 C pz 306 -9.631792 11 C py Vector 112 Occ=0.000000D+00 E= 2.743405D-01 MO Center= 1.4D-01, -1.3D-02, 1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 11.345818 8 C py 335 5.677791 12 C py 130 5.360136 5 C s 305 5.381645 11 C px 275 5.317227 10 C s 43 -4.854987 2 N s 217 -4.741279 8 C s 352 -4.594741 13 H s 101 4.286620 4 C s 103 -4.072644 4 C py Vector 113 Occ=0.000000D+00 E= 2.782321D-01 MO Center= 3.7D-01, 2.3D-02, 2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.962930 10 C s 334 6.947449 12 C px 46 6.467828 2 N pz 336 6.420106 12 C pz 218 6.143607 8 C px 131 -6.007831 5 C px 335 5.866584 12 C py 217 -5.723063 8 C s 72 5.376116 3 O s 45 -5.191369 2 N py Vector 114 Occ=0.000000D+00 E= 2.873273D-01 MO Center= -3.7D-01, -8.8D-01, -7.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 21.750359 10 C s 220 8.926571 8 C pz 219 8.827959 8 C py 161 -7.675639 6 C py 305 7.264137 11 C px 218 -6.112039 8 C px 499 -4.664483 22 H s 352 4.625989 13 H s 335 -4.546576 12 C py 130 -4.315358 5 C s Vector 115 Occ=0.000000D+00 E= 2.921868D-01 MO Center= -4.9D-01, -2.7D-01, 7.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 15.785919 11 C pz 220 -12.711019 8 C pz 372 8.665534 14 N s 104 8.488324 4 C pz 103 -8.044751 4 C py 162 -8.008431 6 C pz 130 7.568762 5 C s 161 -7.099694 6 C py 101 6.886371 4 C s 217 -6.870080 8 C s Vector 116 Occ=0.000000D+00 E= 2.971903D-01 MO Center= 2.8D-01, -1.0D-01, 4.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 9.669147 8 C s 103 9.100670 4 C py 220 6.707137 8 C pz 130 -6.541386 5 C s 45 -6.382867 2 N py 160 6.403947 6 C px 162 6.170342 6 C pz 131 5.604080 5 C px 374 5.088220 14 N py 372 -4.981431 14 N s Vector 117 Occ=0.000000D+00 E= 2.989148D-01 MO Center= -2.7D-01, -2.1D-01, 1.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.329464 10 C s 217 -9.123461 8 C s 103 -7.784852 4 C py 335 7.677351 12 C py 219 7.366798 8 C py 305 7.217675 11 C px 131 -7.173025 5 C px 104 7.020090 4 C pz 133 -6.369176 5 C pz 130 5.633184 5 C s Vector 118 Occ=0.000000D+00 E= 3.074753D-01 MO Center= -1.0D+00, -6.0D-01, -6.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 13.422442 6 C py 307 -11.239625 11 C pz 220 10.192860 8 C pz 459 8.596456 18 H s 219 -5.625254 8 C py 372 -5.016696 14 N s 334 -4.518943 12 C px 306 4.450160 11 C py 102 3.973732 4 C px 101 -3.541781 4 C s Vector 119 Occ=0.000000D+00 E= 3.116397D-01 MO Center= -2.3D-01, 1.2D-01, -2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 9.484325 8 C s 374 9.195246 14 N py 306 -7.543246 11 C py 104 -6.769093 4 C pz 131 6.657216 5 C px 162 6.352524 6 C pz 401 -5.888513 15 O s 219 -5.737510 8 C py 218 -5.051850 8 C px 430 4.745597 16 O s Vector 120 Occ=0.000000D+00 E= 3.199274D-01 MO Center= -3.5D-01, -1.1D-01, 7.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 335 7.670471 12 C py 132 6.025797 5 C py 372 5.507785 14 N s 162 4.711881 6 C pz 306 -4.690758 11 C py 46 -4.273903 2 N pz 305 -4.155617 11 C px 336 -4.046038 12 C pz 102 3.715971 4 C px 14 3.676630 1 O s Vector 121 Occ=0.000000D+00 E= 3.204307D-01 MO Center= 5.5D-01, 2.4D-01, 1.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 6.569694 6 C py 132 -5.271521 5 C py 459 5.253802 18 H s 336 4.891550 12 C pz 307 -4.517848 11 C pz 375 4.473231 14 N pz 373 4.419367 14 N px 449 -4.159647 17 H s 305 -3.743734 11 C px 131 3.327251 5 C px Vector 122 Occ=0.000000D+00 E= 3.255259D-01 MO Center= -2.0D-01, -6.7D-01, 1.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 15.122133 5 C py 162 13.611977 6 C pz 219 -10.186492 8 C py 131 9.913876 5 C px 217 9.306245 8 C s 220 8.935755 8 C pz 161 -8.214521 6 C py 130 -7.723144 5 C s 372 7.015061 14 N s 459 -6.989785 18 H s Vector 123 Occ=0.000000D+00 E= 3.291794D-01 MO Center= 2.6D-01, 3.5D-01, 1.8D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 9.714216 8 C pz 372 8.232431 14 N s 335 -8.134955 12 C py 104 -7.944099 4 C pz 430 -6.827808 16 O s 374 -6.718069 14 N py 219 -6.636458 8 C py 43 -6.550432 2 N s 133 6.489171 5 C pz 275 6.477283 10 C s Vector 124 Occ=0.000000D+00 E= 3.299652D-01 MO Center= -6.8D-01, -1.2D-01, -7.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 12.433198 10 C s 219 8.557217 8 C py 218 -7.500726 8 C px 220 7.306596 8 C pz 336 -6.836126 12 C pz 305 6.587959 11 C px 104 5.955170 4 C pz 160 5.857660 6 C px 375 -5.408853 14 N pz 306 -5.367586 11 C py Vector 125 Occ=0.000000D+00 E= 3.346492D-01 MO Center= -1.3D+00, -5.4D-01, -6.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 8.085860 8 C pz 217 7.650858 8 C s 307 -7.363272 11 C pz 159 6.470801 6 C s 162 4.414960 6 C pz 188 -4.239220 7 O s 213 4.098975 8 C s 103 3.994906 4 C py 373 -3.931854 14 N px 304 3.907045 11 C s Vector 126 Occ=0.000000D+00 E= 3.380348D-01 MO Center= -4.4D-01, -2.1D-01, 6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 15.006425 8 C pz 307 -8.591804 11 C pz 275 7.527597 10 C s 104 -6.679425 4 C pz 102 6.332330 4 C px 43 6.127652 2 N s 160 5.714926 6 C px 188 -5.679388 7 O s 14 -5.351423 1 O s 218 -4.797101 8 C px Vector 127 Occ=0.000000D+00 E= 3.436228D-01 MO Center= 6.7D-01, 3.4D-01, 5.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 10.683869 4 C py 219 -9.854260 8 C py 217 9.491941 8 C s 45 -6.962555 2 N py 131 6.175351 5 C px 130 -5.848911 5 C s 300 4.852621 11 C s 101 -4.620804 4 C s 335 -4.568468 12 C py 336 -4.339418 12 C pz Vector 128 Occ=0.000000D+00 E= 3.494899D-01 MO Center= -6.8D-01, -2.3D-01, 2.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 10.218860 8 C py 372 -9.934447 14 N s 162 -9.004269 6 C pz 131 -6.477175 5 C px 401 5.986399 15 O s 161 -5.690783 6 C py 335 5.480888 12 C py 103 -5.360811 4 C py 217 -5.198458 8 C s 449 4.557185 17 H s Vector 129 Occ=0.000000D+00 E= 3.513218D-01 MO Center= 1.2D-01, -3.5D-01, 6.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 16.211309 5 C px 43 13.451457 2 N s 217 13.179558 8 C s 220 13.233251 8 C pz 162 10.199389 6 C pz 133 8.742234 5 C pz 101 -8.610997 4 C s 336 -7.950865 12 C pz 159 7.681297 6 C s 103 7.122435 4 C py Vector 130 Occ=0.000000D+00 E= 3.588663D-01 MO Center= -9.2D-02, 1.9D-01, -5.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 16.271123 8 C pz 104 -12.462749 4 C pz 372 10.863222 14 N s 217 10.038575 8 C s 131 9.692836 5 C px 130 -9.329721 5 C s 307 -8.996043 11 C pz 101 -8.183356 4 C s 306 -7.627029 11 C py 160 7.533529 6 C px Vector 131 Occ=0.000000D+00 E= 3.603586D-01 MO Center= -2.5D-01, -1.6D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 14.147449 14 N s 220 -9.584893 8 C pz 43 9.041966 2 N s 307 7.186262 11 C pz 161 6.214134 6 C py 430 -6.153237 16 O s 159 -5.537680 6 C s 103 -5.109440 4 C py 217 -5.120406 8 C s 131 -5.057452 5 C px Vector 132 Occ=0.000000D+00 E= 3.685464D-01 MO Center= 2.8D-01, -1.1D-02, 1.3D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 18.482759 5 C px 160 18.547232 6 C px 217 17.808149 8 C s 220 15.965586 8 C pz 132 14.160972 5 C py 101 -13.080049 4 C s 162 13.055422 6 C pz 130 -12.049587 5 C s 133 10.465535 5 C pz 334 -10.427793 12 C px Vector 133 Occ=0.000000D+00 E= 3.748538D-01 MO Center= -6.2D-01, -3.9D-01, -5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 7.637671 8 C px 133 7.401362 5 C pz 188 7.296849 7 O s 220 -6.900798 8 C pz 372 6.039807 14 N s 162 -5.998806 6 C pz 307 5.695503 11 C pz 449 -5.324386 17 H s 305 -5.039875 11 C px 375 -5.022945 14 N pz Vector 134 Occ=0.000000D+00 E= 3.810853D-01 MO Center= 2.6D-01, 2.7D-01, -7.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 21.290573 14 N s 43 12.984445 2 N s 217 -10.610741 8 C s 103 -9.946745 4 C py 401 -9.631133 15 O s 162 -8.653630 6 C pz 72 -8.379599 3 O s 430 -8.331723 16 O s 160 -7.797441 6 C px 307 7.272682 11 C pz Vector 135 Occ=0.000000D+00 E= 3.929944D-01 MO Center= 8.9D-02, 3.5D-02, -3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.324021 2 N s 131 9.199200 5 C px 102 -9.067090 4 C px 218 -8.136860 8 C px 104 -7.564390 4 C pz 160 7.299824 6 C px 130 -6.374615 5 C s 188 6.086112 7 O s 44 6.054414 2 N px 132 6.048430 5 C py Vector 136 Occ=0.000000D+00 E= 4.005648D-01 MO Center= -5.6D-02, 3.3D-01, -7.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 28.407000 14 N s 307 23.362538 11 C pz 104 18.233825 4 C pz 43 -15.615559 2 N s 220 -15.662532 8 C pz 401 -13.279641 15 O s 131 -13.110847 5 C px 132 -11.352425 5 C py 102 10.997652 4 C px 159 -10.971731 6 C s Vector 137 Occ=0.000000D+00 E= 4.093330D-01 MO Center= 2.4D-01, -3.2D-01, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 13.319807 8 C s 130 -11.049783 5 C s 131 10.837035 5 C px 103 10.387886 4 C py 101 -9.019568 4 C s 160 8.685823 6 C px 336 -8.673920 12 C pz 220 8.215695 8 C pz 306 -7.576936 11 C py 246 -7.322875 9 O s Vector 138 Occ=0.000000D+00 E= 4.176483D-01 MO Center= 5.5D-01, 3.3D-01, 6.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.356687 2 N s 372 -17.918155 14 N s 72 -12.398169 3 O s 14 -10.438748 1 O s 307 -9.885516 11 C pz 246 6.838824 9 O s 430 6.641968 16 O s 102 -6.036341 4 C px 375 5.716536 14 N pz 104 -5.562509 4 C pz Vector 139 Occ=0.000000D+00 E= 4.235098D-01 MO Center= -1.4D+00, -3.4D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 19.531437 8 C py 162 -12.536170 6 C pz 43 -11.275532 2 N s 131 -10.200666 5 C px 188 -10.244502 7 O s 217 -9.561136 8 C s 160 -7.100094 6 C px 334 7.046160 12 C px 132 -6.830344 5 C py 336 6.654384 12 C pz Vector 140 Occ=0.000000D+00 E= 4.316698D-01 MO Center= -5.8D-02, -1.6D-01, 2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.452695 5 C s 155 -8.780800 6 C s 213 8.428935 8 C s 103 7.329159 4 C py 336 -7.341916 12 C pz 217 6.513319 8 C s 14 5.957905 1 O s 219 -5.541237 8 C py 220 5.207007 8 C pz 162 5.155997 6 C pz Vector 141 Occ=0.000000D+00 E= 4.458722D-01 MO Center= -6.5D-01, -1.3D+00, -1.7D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 7.823784 15 O s 430 -6.522398 16 O s 131 6.199556 5 C px 220 5.813433 8 C pz 104 -4.664201 4 C pz 130 -4.608692 5 C s 218 -4.310893 8 C px 14 -4.264563 1 O s 374 -4.083173 14 N py 101 -3.867465 4 C s Vector 142 Occ=0.000000D+00 E= 4.517341D-01 MO Center= -1.9D-01, -4.3D-01, 5.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.151378 6 C s 219 11.210898 8 C py 161 -11.096457 6 C py 217 -9.707736 8 C s 131 -9.453035 5 C px 130 9.025628 5 C s 220 -8.946287 8 C pz 101 8.377574 4 C s 162 -8.329856 6 C pz 160 -8.169463 6 C px Vector 143 Occ=0.000000D+00 E= 4.617888D-01 MO Center= -2.1D-01, 4.6D-01, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 18.192586 14 N s 430 -18.225460 16 O s 307 17.976967 11 C pz 220 -12.536989 8 C pz 217 -10.481299 8 C s 374 -10.382999 14 N py 72 9.785466 3 O s 375 -8.958928 14 N pz 401 8.518210 15 O s 131 -7.720037 5 C px Vector 144 Occ=0.000000D+00 E= 4.699020D-01 MO Center= -3.1D-02, -1.0D+00, -4.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -12.960686 3 O s 14 12.018024 1 O s 46 -9.057409 2 N pz 45 8.748175 2 N py 213 -7.938891 8 C s 336 -7.436537 12 C pz 430 -6.127081 16 O s 307 5.867287 11 C pz 104 4.569902 4 C pz 161 4.286038 6 C py Vector 145 Occ=0.000000D+00 E= 4.759405D-01 MO Center= 3.0D-01, 3.4D-01, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.031139 1 O s 401 15.707008 15 O s 43 -15.241787 2 N s 372 -13.476605 14 N s 329 11.284886 12 C s 374 -11.211900 14 N py 104 10.689406 4 C pz 45 9.217310 2 N py 430 -9.054557 16 O s 46 -8.682895 2 N pz Vector 146 Occ=0.000000D+00 E= 4.923925D-01 MO Center= 2.8D-01, 1.0D-01, 3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.781132 2 N s 126 -9.910971 5 C s 102 -8.076935 4 C px 104 -7.470349 4 C pz 401 6.511537 15 O s 14 -6.351738 1 O s 336 5.669622 12 C pz 103 -5.552100 4 C py 430 -5.412089 16 O s 307 -5.356819 11 C pz Vector 147 Occ=0.000000D+00 E= 4.955008D-01 MO Center= 4.0D-01, 7.5D-02, 4.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.730584 3 O s 329 10.278697 12 C s 430 10.221346 16 O s 103 9.859939 4 C py 43 -9.421127 2 N s 45 -9.450101 2 N py 300 -7.745418 11 C s 374 7.557451 14 N py 130 -7.049241 5 C s 217 6.955197 8 C s Vector 148 Occ=0.000000D+00 E= 5.032834D-01 MO Center= 7.9D-01, -3.5D-01, 8.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -21.650146 3 O s 14 19.871907 1 O s 45 17.781398 2 N py 46 -12.645569 2 N pz 103 -10.236767 4 C py 219 8.885500 8 C py 161 -7.363406 6 C py 213 7.217223 8 C s 217 -7.213680 8 C s 220 -6.578578 8 C pz Vector 149 Occ=0.000000D+00 E= 5.154839D-01 MO Center= 1.7D-01, -5.0D-01, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.476884 8 C s 220 -8.030302 8 C pz 155 -5.183125 6 C s 275 -5.068456 10 C s 97 4.997085 4 C s 401 4.910231 15 O s 45 -4.461791 2 N py 132 -4.189761 5 C py 14 -4.092999 1 O s 305 -4.055480 11 C px Vector 150 Occ=0.000000D+00 E= 5.207970D-01 MO Center= -2.3D-01, 1.0D-02, -4.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.086557 16 O s 43 9.767350 2 N s 374 7.801440 14 N py 401 -7.546259 15 O s 213 6.571063 8 C s 300 6.370187 11 C s 14 -6.228233 1 O s 97 -5.554714 4 C s 372 -5.058059 14 N s 103 -4.308575 4 C py Vector 151 Occ=0.000000D+00 E= 5.244791D-01 MO Center= -9.1D-02, -1.0D+00, -4.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 11.306830 5 C px 430 -11.303162 16 O s 162 10.457073 6 C pz 130 -9.631150 5 C s 219 -9.637640 8 C py 132 9.376691 5 C py 217 9.136167 8 C s 101 -8.917403 4 C s 374 -8.771268 14 N py 160 8.421161 6 C px Vector 152 Occ=0.000000D+00 E= 5.500687D-01 MO Center= 1.9D-01, 8.8D-02, 6.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 9.600157 11 C pz 372 9.316839 14 N s 14 6.698219 1 O s 213 -6.676116 8 C s 43 -6.344737 2 N s 329 -5.620279 12 C s 104 5.481425 4 C pz 300 5.027082 11 C s 97 4.897660 4 C s 336 -4.829806 12 C pz Vector 153 Occ=0.000000D+00 E= 5.618639D-01 MO Center= 7.1D-02, -3.0D-01, 6.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -7.240966 2 N s 14 6.612245 1 O s 305 5.596306 11 C px 45 5.479780 2 N py 275 5.341087 10 C s 102 4.453086 4 C px 334 -4.413729 12 C px 104 3.930061 4 C pz 219 3.733803 8 C py 300 -3.651632 11 C s Vector 154 Occ=0.000000D+00 E= 5.686509D-01 MO Center= -8.0D-01, -4.6D-01, 9.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.111848 2 N s 468 -6.596630 19 H s 97 -5.968512 4 C s 102 -5.552441 4 C px 155 5.403469 6 C s 126 -4.619354 5 C s 374 -3.297481 14 N py 401 3.153413 15 O s 305 -3.094829 11 C px 335 -2.893367 12 C py Vector 155 Occ=0.000000D+00 E= 5.775812D-01 MO Center= 8.9D-03, -2.2D+00, -1.1D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.053911 10 C s 300 -9.222782 11 C s 43 5.210680 2 N s 217 5.230906 8 C s 220 5.178405 8 C pz 131 4.710918 5 C px 130 -4.280513 5 C s 97 -4.233449 4 C s 132 4.054957 5 C py 101 -3.844585 4 C s Vector 156 Occ=0.000000D+00 E= 5.808166D-01 MO Center= -2.9D-01, -9.1D-01, -5.3D-04, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.124320 5 C px 220 5.377859 8 C pz 217 5.228290 8 C s 430 5.149013 16 O s 374 5.103943 14 N py 300 4.684632 11 C s 372 -4.019573 14 N s 401 -3.865449 15 O s 306 -3.598632 11 C py 97 3.256682 4 C s Vector 157 Occ=0.000000D+00 E= 5.847378D-01 MO Center= -1.2D-01, -9.6D-01, -8.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.039808 2 N s 97 -8.917861 4 C s 271 -8.958935 10 C s 126 6.988412 5 C s 246 6.808603 9 O s 219 6.754761 8 C py 220 5.802580 8 C pz 306 -5.730012 11 C py 374 5.481496 14 N py 102 -5.032442 4 C px Vector 158 Occ=0.000000D+00 E= 5.899847D-01 MO Center= -4.3D-01, -9.8D-01, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -10.348400 14 N s 275 9.773166 10 C s 213 7.862380 8 C s 161 -7.015771 6 C py 307 -6.073315 11 C pz 103 -5.808276 4 C py 217 -5.147779 8 C s 219 5.023161 8 C py 401 4.927060 15 O s 155 4.479668 6 C s Vector 159 Occ=0.000000D+00 E= 5.969180D-01 MO Center= -3.5D-01, -1.8D+00, -8.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 11.859619 8 C py 307 9.356834 11 C pz 372 8.642007 14 N s 161 -8.550123 6 C py 217 -8.179497 8 C s 97 -7.305735 4 C s 103 -7.190368 4 C py 43 5.781719 2 N s 220 -5.611282 8 C pz 126 5.216306 5 C s Vector 160 Occ=0.000000D+00 E= 6.037502D-01 MO Center= -5.3D-01, -1.5D+00, -8.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 19.065430 10 C s 275 14.546551 10 C s 329 7.147550 12 C s 220 6.251119 8 C pz 372 -5.568746 14 N s 307 -5.439079 11 C pz 267 -5.318542 10 C s 246 -5.161730 9 O s 14 -4.991700 1 O s 478 -4.724104 20 H s Vector 161 Occ=0.000000D+00 E= 6.089597D-01 MO Center= -3.3D-01, -1.1D+00, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 13.131681 8 C s 219 -9.653118 8 C py 103 9.480201 4 C py 162 7.925715 6 C pz 130 -7.871854 5 C s 131 7.841064 5 C px 275 -6.592362 10 C s 155 -6.478435 6 C s 101 -6.420284 4 C s 336 -5.906549 12 C pz Vector 162 Occ=0.000000D+00 E= 6.144090D-01 MO Center= -5.2D-01, -6.8D-01, 1.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 6.637907 14 N s 14 -4.987217 1 O s 246 -4.748723 9 O s 45 -4.673748 2 N py 46 4.669130 2 N pz 220 4.482554 8 C pz 72 4.202530 3 O s 158 -4.028112 6 C pz 336 3.996671 12 C pz 216 -3.606206 8 C pz Vector 163 Occ=0.000000D+00 E= 6.236899D-01 MO Center= -1.5D-02, -8.5D-03, 7.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 7.903534 14 N s 155 6.678361 6 C s 300 -6.569342 11 C s 217 -4.708988 8 C s 162 -4.655968 6 C pz 43 4.493924 2 N s 219 4.409461 8 C py 329 4.379832 12 C s 103 -4.140390 4 C py 213 4.144522 8 C s Vector 164 Occ=0.000000D+00 E= 6.309345D-01 MO Center= -1.7D-02, 7.6D-02, -2.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.274262 4 C s 43 -11.144061 2 N s 126 -7.969361 5 C s 372 -7.428356 14 N s 275 7.233387 10 C s 220 6.654330 8 C pz 329 -5.475919 12 C s 14 4.634300 1 O s 271 4.655265 10 C s 306 4.055593 11 C py Vector 165 Occ=0.000000D+00 E= 6.426583D-01 MO Center= -2.5D-01, -1.2D+00, 5.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 11.015376 6 C py 213 9.479710 8 C s 155 -8.664972 6 C s 459 7.550012 18 H s 300 -7.207497 11 C s 132 -6.765517 5 C py 458 6.694709 18 H s 329 6.417122 12 C s 162 -5.114386 6 C pz 217 -4.700152 8 C s Vector 166 Occ=0.000000D+00 E= 6.505016D-01 MO Center= -8.7D-02, -7.0D-01, 1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 11.960778 10 C s 220 11.564262 8 C pz 271 9.520896 10 C s 97 -7.545005 4 C s 43 6.887978 2 N s 307 -6.766676 11 C pz 300 6.702781 11 C s 133 6.483043 5 C pz 131 6.234365 5 C px 126 5.946636 5 C s Vector 167 Occ=0.000000D+00 E= 6.651840D-01 MO Center= -4.1D-01, -1.0D+00, 1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 7.580918 8 C pz 155 6.444207 6 C s 329 -5.982276 12 C s 131 5.287541 5 C px 275 4.703717 10 C s 217 4.533982 8 C s 126 4.378393 5 C s 162 4.347396 6 C pz 372 4.027415 14 N s 103 3.741619 4 C py Vector 168 Occ=0.000000D+00 E= 6.765139D-01 MO Center= 5.2D-01, 7.6D-02, 9.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 7.761401 11 C s 335 -7.000999 12 C py 372 -6.533642 14 N s 133 6.488019 5 C pz 126 5.304634 5 C s 131 5.010275 5 C px 329 -4.790459 12 C s 449 -4.367577 17 H s 161 -4.229541 6 C py 448 -4.109824 17 H s Vector 169 Occ=0.000000D+00 E= 6.813954D-01 MO Center= -3.6D-01, -8.4D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 -10.999494 8 C pz 126 10.254571 5 C s 275 -9.762231 10 C s 155 -8.738765 6 C s 161 8.401737 6 C py 132 -6.593032 5 C py 219 -6.291719 8 C py 300 -5.571846 11 C s 368 5.482411 14 N s 458 5.385028 18 H s Vector 170 Occ=0.000000D+00 E= 6.918731D-01 MO Center= 1.6D-01, 9.5D-02, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 18.019831 14 N s 300 -11.769700 11 C s 97 9.994306 4 C s 43 -6.386571 2 N s 271 -6.395770 10 C s 401 -5.081460 15 O s 307 5.032243 11 C pz 375 4.455068 14 N pz 159 -4.334774 6 C s 449 -4.018108 17 H s Vector 171 Occ=0.000000D+00 E= 6.966696D-01 MO Center= 1.5D-01, -1.1D-01, 2.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.003904 2 N s 97 -9.466553 4 C s 300 6.496151 11 C s 213 -6.364487 8 C s 155 -5.850112 6 C s 220 5.350042 8 C pz 161 5.093983 6 C py 307 -4.640516 11 C pz 130 -4.599727 5 C s 39 -3.986515 2 N s Vector 172 Occ=0.000000D+00 E= 7.024415D-01 MO Center= -3.1D-01, -4.3D-01, -2.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -8.583979 10 C s 97 8.493666 4 C s 126 -5.813236 5 C s 335 4.945594 12 C py 219 4.206303 8 C py 332 -4.225879 12 C pz 103 -3.260617 4 C py 131 -3.253183 5 C px 302 -2.938278 11 C py 155 -2.907048 6 C s Vector 173 Occ=0.000000D+00 E= 7.117368D-01 MO Center= -3.7D-01, -3.6D-01, -3.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 11.719063 8 C s 155 -6.421469 6 C s 372 4.761328 14 N s 368 -4.300529 14 N s 158 4.085279 6 C pz 300 -4.030645 11 C s 43 3.902602 2 N s 188 -3.527025 7 O s 133 3.458520 5 C pz 271 3.258480 10 C s Vector 174 Occ=0.000000D+00 E= 7.215439D-01 MO Center= 2.7D-01, 2.2D-01, 3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 8.740816 11 C s 39 7.141737 2 N s 97 6.553892 4 C s 368 -6.432615 14 N s 155 -6.175538 6 C s 271 5.628552 10 C s 43 -4.326069 2 N s 430 3.122784 16 O s 329 -3.062072 12 C s 161 2.857145 6 C py Vector 175 Occ=0.000000D+00 E= 7.356377D-01 MO Center= -6.9D-02, -4.0D-01, 5.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.746999 5 C s 213 9.216213 8 C s 220 6.248094 8 C pz 155 -6.085440 6 C s 188 -4.816287 7 O s 271 4.336745 10 C s 329 -4.196077 12 C s 372 -4.213276 14 N s 156 -4.139936 6 C px 307 -3.941638 11 C pz Vector 176 Occ=0.000000D+00 E= 7.408331D-01 MO Center= -8.4D-02, -2.9D-01, 4.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 11.335049 8 C s 131 8.599251 5 C px 97 7.180509 4 C s 220 6.361220 8 C pz 219 -6.171939 8 C py 159 5.793836 6 C s 126 -5.500449 5 C s 162 5.338581 6 C pz 101 -5.292121 4 C s 132 5.098665 5 C py Vector 177 Occ=0.000000D+00 E= 7.483043D-01 MO Center= -4.6D-01, -4.8D-01, -8.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -7.509619 6 C s 217 -7.273938 8 C s 97 7.102544 4 C s 220 -5.335372 8 C pz 306 5.172702 11 C py 130 4.803106 5 C s 160 -4.075678 6 C px 271 4.033353 10 C s 101 3.974748 4 C s 43 -3.685647 2 N s Vector 178 Occ=0.000000D+00 E= 7.566404D-01 MO Center= 8.6D-02, 3.6D-01, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 10.342043 11 C s 368 10.175478 14 N s 329 -6.130161 12 C s 39 5.569898 2 N s 372 -5.350374 14 N s 303 4.783325 11 C pz 275 4.576913 10 C s 271 -4.421455 10 C s 335 4.371283 12 C py 219 4.145511 8 C py Vector 179 Occ=0.000000D+00 E= 7.625058D-01 MO Center= 6.6D-01, 2.2D-01, 4.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.158275 4 C s 329 -15.524126 12 C s 300 8.552010 11 C s 39 -6.918469 2 N s 271 6.639409 10 C s 331 4.961476 12 C py 246 -4.730076 9 O s 100 -4.308993 4 C pz 213 -4.202326 8 C s 14 3.814530 1 O s Vector 180 Occ=0.000000D+00 E= 7.778171D-01 MO Center= -3.6D-01, -2.3D-01, 1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.237835 6 C s 329 -6.643920 12 C s 368 -5.231985 14 N s 372 4.369330 14 N s 188 -3.869539 7 O s 43 3.735440 2 N s 128 3.452909 5 C py 126 -3.200350 5 C s 158 3.075835 6 C pz 151 -3.049088 6 C s Vector 181 Occ=0.000000D+00 E= 7.917876D-01 MO Center= -3.1D-01, -2.6D-01, -4.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -13.143384 10 C s 329 -13.080736 12 C s 246 12.309411 9 O s 97 8.896997 4 C s 302 6.563981 11 C py 218 -5.334108 8 C px 215 5.306639 8 C py 247 4.980368 9 O px 305 4.872842 11 C px 301 4.745164 11 C px Vector 182 Occ=0.000000D+00 E= 8.156565D-01 MO Center= -4.5D-01, -4.9D-01, 3.9D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.510217 6 C s 213 -6.135690 8 C s 246 -5.811124 9 O s 217 5.687573 8 C s 131 4.918689 5 C px 271 4.797757 10 C s 103 4.454970 4 C py 162 4.126748 6 C pz 130 -4.005806 5 C s 216 -3.956708 8 C pz Vector 183 Occ=0.000000D+00 E= 8.282819D-01 MO Center= 3.2D-01, -1.2D-01, 1.0D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.434069 5 C s 155 8.847660 6 C s 99 8.634438 4 C py 213 -7.693527 8 C s 97 -6.334124 4 C s 128 5.522574 5 C py 246 5.123472 9 O s 100 -4.594176 4 C pz 127 3.838331 5 C px 332 -3.763624 12 C pz Vector 184 Occ=0.000000D+00 E= 8.400319D-01 MO Center= -3.0D-01, -3.2D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.498699 6 C s 126 -6.887645 5 C s 213 -6.823685 8 C s 271 6.645948 10 C s 372 -5.761776 14 N s 218 4.447993 8 C px 97 3.992540 4 C s 430 3.977276 16 O s 303 3.599087 11 C pz 246 -3.484461 9 O s Vector 185 Occ=0.000000D+00 E= 8.439075D-01 MO Center= 6.8D-01, 3.3D-01, 8.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.583352 10 C s 155 5.506615 6 C s 246 -4.997526 9 O s 213 -4.352176 8 C s 104 -3.267650 4 C pz 220 3.008931 8 C pz 247 -2.701788 9 O px 275 2.589522 10 C s 158 -2.453476 6 C pz 329 -2.371398 12 C s Vector 186 Occ=0.000000D+00 E= 8.477795D-01 MO Center= 1.8D-01, 2.6D-01, 1.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 11.223830 12 C s 300 -6.210006 11 C s 97 -6.068735 4 C s 99 -5.100203 4 C py 100 5.081663 4 C pz 401 4.394447 15 O s 271 -4.090396 10 C s 213 3.744793 8 C s 126 -3.679369 5 C s 332 3.593975 12 C pz Vector 187 Occ=0.000000D+00 E= 8.630304D-01 MO Center= -3.3D-01, -1.6D-01, 9.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 8.114849 8 C s 220 7.652144 8 C pz 300 7.153112 11 C s 160 6.768284 6 C px 329 -6.258225 12 C s 130 -6.198272 5 C s 368 6.194981 14 N s 302 -6.161729 11 C py 131 6.106613 5 C px 162 6.040427 6 C pz Vector 188 Occ=0.000000D+00 E= 8.660629D-01 MO Center= 4.9D-01, 7.2D-01, -2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 5.732805 8 C pz 131 4.957783 5 C px 155 4.516821 6 C s 336 -4.367712 12 C pz 162 4.192379 6 C pz 305 4.075464 11 C px 126 3.746063 5 C s 217 3.536582 8 C s 103 3.469528 4 C py 130 -3.296620 5 C s Vector 189 Occ=0.000000D+00 E= 8.808756D-01 MO Center= -1.1D-01, -2.5D-01, -8.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -8.405086 14 N s 271 8.025461 10 C s 246 -5.378871 9 O s 43 4.993658 2 N s 430 4.738575 16 O s 329 4.098438 12 C s 302 -3.949789 11 C py 220 3.625990 8 C pz 336 -3.470668 12 C pz 97 -3.406309 4 C s Vector 190 Occ=0.000000D+00 E= 8.946747D-01 MO Center= 1.0D-01, 1.1D-02, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 12.825672 12 C s 303 -8.181989 11 C pz 368 -6.934052 14 N s 155 -5.580084 6 C s 216 5.358850 8 C pz 43 -5.192240 2 N s 301 -4.742198 11 C px 126 -3.513948 5 C s 39 3.318785 2 N s 220 3.260744 8 C pz Vector 191 Occ=0.000000D+00 E= 9.111435D-01 MO Center= 1.8D-01, -2.8D-01, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.391303 2 N s 155 -7.316641 6 C s 97 -6.865968 4 C s 372 -5.975555 14 N s 271 4.004331 10 C s 98 -3.849933 4 C px 100 -3.779009 4 C pz 216 3.745429 8 C pz 302 -3.508235 11 C py 162 -3.041140 6 C pz Vector 192 Occ=0.000000D+00 E= 9.296302D-01 MO Center= -5.2D-01, -7.7D-01, -5.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.664244 10 C s 300 6.471119 11 C s 329 -5.953581 12 C s 43 5.757167 2 N s 97 5.377235 4 C s 372 4.879332 14 N s 188 3.799950 7 O s 302 -3.582581 11 C py 155 -3.510913 6 C s 242 3.317349 9 O s Vector 193 Occ=0.000000D+00 E= 9.459135D-01 MO Center= 6.5D-02, -6.7D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.713034 6 C s 97 -8.294548 4 C s 271 8.145181 10 C s 43 -6.985780 2 N s 161 -4.106613 6 C py 216 -3.860985 8 C pz 302 3.795073 11 C py 246 -3.644075 9 O s 336 3.602200 12 C pz 215 3.554203 8 C py Vector 194 Occ=0.000000D+00 E= 9.500605D-01 MO Center= -2.7D-01, -2.5D-01, -8.9D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 9.130074 8 C s 302 7.036434 11 C py 216 -5.530737 8 C pz 219 -5.134118 8 C py 39 5.023557 2 N s 275 -3.885768 10 C s 97 -3.765426 4 C s 246 -3.778834 9 O s 98 -3.651710 4 C px 301 3.551824 11 C px Vector 195 Occ=0.000000D+00 E= 9.726484D-01 MO Center= 3.4D-02, -3.8D-01, 2.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 14.720071 11 C s 213 -10.239538 8 C s 329 -7.721748 12 C s 39 7.677834 2 N s 302 -5.839819 11 C py 215 -5.459121 8 C py 331 5.216414 12 C py 100 -4.276895 4 C pz 98 -4.174162 4 C px 155 4.048478 6 C s Vector 196 Occ=0.000000D+00 E= 9.842671D-01 MO Center= -6.6D-01, -3.5D-01, -3.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.308769 8 C s 155 -6.362065 6 C s 368 -5.572540 14 N s 246 -4.674236 9 O s 372 4.674233 14 N s 161 4.411302 6 C py 220 3.420618 8 C pz 302 3.234309 11 C py 219 -3.193341 8 C py 101 -2.958614 4 C s Vector 197 Occ=0.000000D+00 E= 9.895565D-01 MO Center= -2.7D-01, 1.3D-01, -2.7D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 7.544281 14 N s 329 -5.441549 12 C s 39 5.236465 2 N s 302 4.184150 11 C py 401 -3.996117 15 O s 332 3.889934 12 C pz 307 3.812287 11 C pz 213 3.728707 8 C s 155 3.528217 6 C s 215 3.350919 8 C py Vector 198 Occ=0.000000D+00 E= 1.006087D+00 MO Center= -6.4D-02, -2.9D-02, 6.6D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.855139 6 C s 220 6.248891 8 C pz 213 -5.227931 8 C s 300 5.223975 11 C s 97 5.072244 4 C s 188 -4.771586 7 O s 368 -4.572009 14 N s 126 -4.356539 5 C s 307 -3.574172 11 C pz 275 3.367196 10 C s Vector 199 Occ=0.000000D+00 E= 1.015822D+00 MO Center= -8.1D-02, -6.5D-02, -4.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.636699 4 C s 213 -5.439599 8 C s 155 3.519008 6 C s 368 3.510147 14 N s 218 3.175323 8 C px 426 -3.134111 16 O s 160 -3.110566 6 C px 371 -3.086644 14 N pz 430 -3.011045 16 O s 162 -2.959136 6 C pz Vector 200 Occ=0.000000D+00 E= 1.033742D+00 MO Center= 2.6D-01, -1.9D-01, 5.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 8.207024 12 C s 213 7.268783 8 C s 155 -6.619859 6 C s 126 4.949167 5 C s 98 4.656341 4 C px 43 -4.468920 2 N s 100 4.329616 4 C pz 220 -4.130132 8 C pz 368 -4.092953 14 N s 97 -3.890774 4 C s Vector 201 Occ=0.000000D+00 E= 1.046085D+00 MO Center= -6.2D-01, -1.0D+00, -6.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 9.665531 11 C s 329 -7.881048 12 C s 220 -6.778085 8 C pz 97 5.439157 4 C s 303 5.030653 11 C pz 307 4.111001 11 C pz 188 4.041170 7 O s 372 3.797414 14 N s 246 -3.674421 9 O s 215 -3.649882 8 C py Vector 202 Occ=0.000000D+00 E= 1.049680D+00 MO Center= 4.2D-01, 2.7D-01, 8.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.413683 2 N s 155 -6.249718 6 C s 329 -5.862414 12 C s 219 -5.458063 8 C py 213 5.353825 8 C s 217 5.117155 8 C s 131 4.305273 5 C px 72 -3.983096 3 O s 302 3.867644 11 C py 43 3.527222 2 N s Vector 203 Occ=0.000000D+00 E= 1.052663D+00 MO Center= 4.1D-02, -3.3D-01, -6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.985410 5 C s 155 -7.631988 6 C s 220 7.434839 8 C pz 307 -6.460293 11 C pz 329 6.286155 12 C s 217 5.554313 8 C s 98 5.190754 4 C px 104 -5.007446 4 C pz 101 -4.631238 4 C s 131 4.646670 5 C px Vector 204 Occ=0.000000D+00 E= 1.059200D+00 MO Center= 6.9D-01, 6.2D-01, 3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 8.008782 8 C pz 217 6.486365 8 C s 131 6.318596 5 C px 43 5.496894 2 N s 14 -5.056932 1 O s 101 -4.613869 4 C s 72 -4.345999 3 O s 306 -4.335155 11 C py 104 -4.301952 4 C pz 329 4.314689 12 C s Vector 205 Occ=0.000000D+00 E= 1.062120D+00 MO Center= 1.2D-01, -7.1D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.108002 6 C s 43 7.702835 2 N s 39 7.078502 2 N s 14 -6.209368 1 O s 329 -4.944666 12 C s 300 4.863409 11 C s 97 4.334978 4 C s 126 -4.174852 5 C s 219 3.944907 8 C py 72 -3.758458 3 O s Vector 206 Occ=0.000000D+00 E= 1.068134D+00 MO Center= 2.2D-02, 1.4D-01, 4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 8.801593 12 C s 161 5.068917 6 C py 39 -5.041099 2 N s 219 -5.013816 8 C py 126 4.735268 5 C s 98 4.599013 4 C px 155 -4.507057 6 C s 217 4.030791 8 C s 401 -4.021857 15 O s 188 -3.753757 7 O s Vector 207 Occ=0.000000D+00 E= 1.072800D+00 MO Center= 1.3D+00, 6.6D-01, 1.6D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 4.990859 12 C s 97 -4.024161 4 C s 131 -4.006802 5 C px 188 -3.756113 7 O s 213 -3.348586 8 C s 302 -3.339092 11 C py 307 3.296817 11 C pz 155 3.184040 6 C s 39 -2.973668 2 N s 430 2.801318 16 O s Vector 208 Occ=0.000000D+00 E= 1.083188D+00 MO Center= 3.0D-01, -2.0D-01, -7.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 -5.676740 8 C pz 155 -5.393904 6 C s 126 5.178752 5 C s 307 4.469989 11 C pz 43 4.434361 2 N s 430 -3.682117 16 O s 72 -3.393055 3 O s 219 -2.853027 8 C py 275 -2.847855 10 C s 368 2.732590 14 N s Vector 209 Occ=0.000000D+00 E= 1.091677D+00 MO Center= 3.8D-01, 5.4D-01, 1.2D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.534193 2 N s 72 -5.245652 3 O s 14 -4.873750 1 O s 39 4.284971 2 N s 329 3.965044 12 C s 188 3.803585 7 O s 300 -3.770508 11 C s 104 -3.733012 4 C pz 68 3.103119 3 O s 126 3.116846 5 C s Vector 210 Occ=0.000000D+00 E= 1.095328D+00 MO Center= -2.5D-01, -3.6D-01, -5.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.936891 2 N s 126 -6.526380 5 C s 217 6.484426 8 C s 131 6.401149 5 C px 220 5.679991 8 C pz 43 5.641889 2 N s 155 5.542546 6 C s 99 -5.134770 4 C py 162 4.721114 6 C pz 130 -4.362665 5 C s Vector 211 Occ=0.000000D+00 E= 1.102471D+00 MO Center= 2.4D-01, 1.9D-01, -9.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 -9.374774 12 C s 220 -8.697794 8 C pz 213 8.548342 8 C s 217 -6.143461 8 C s 131 -5.933614 5 C px 307 5.337553 11 C pz 130 4.584218 5 C s 101 4.513675 4 C s 103 -4.396849 4 C py 104 4.125427 4 C pz Vector 212 Occ=0.000000D+00 E= 1.106398D+00 MO Center= 4.0D-01, 6.4D-01, 6.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 7.535983 8 C s 372 -6.286660 14 N s 72 -5.393733 3 O s 97 5.045581 4 C s 155 -4.780952 6 C s 99 -4.637160 4 C py 43 4.185764 2 N s 10 4.086850 1 O s 131 3.984110 5 C px 42 -3.540424 2 N pz Vector 213 Occ=0.000000D+00 E= 1.114747D+00 MO Center= -3.7D-01, 2.5D-01, -1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -10.489792 8 C s 155 10.280657 6 C s 401 7.917483 15 O s 126 -7.301738 5 C s 329 -6.501665 12 C s 374 -6.331966 14 N py 97 5.295328 4 C s 370 -4.391828 14 N py 303 4.061655 11 C pz 430 -3.838785 16 O s Vector 214 Occ=0.000000D+00 E= 1.115099D+00 MO Center= -2.4D-01, -5.7D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -7.041103 2 N s 213 -7.017750 8 C s 14 6.442575 1 O s 126 -5.862625 5 C s 99 -5.747891 4 C py 219 5.766441 8 C py 97 4.437436 4 C s 300 4.279009 11 C s 128 -3.976654 5 C py 155 3.990582 6 C s Vector 215 Occ=0.000000D+00 E= 1.124233D+00 MO Center= -5.3D-01, -6.6D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 15.134941 8 C s 329 12.287520 12 C s 155 -9.454094 6 C s 300 -9.335759 11 C s 97 -8.813491 4 C s 372 7.052703 14 N s 303 -6.306647 11 C pz 331 -5.321310 12 C py 217 -5.150178 8 C s 126 5.018065 5 C s Vector 216 Occ=0.000000D+00 E= 1.130090D+00 MO Center= -3.7D-01, -3.6D-01, -7.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.951813 5 C s 97 -4.898585 4 C s 72 -4.424437 3 O s 300 -4.039925 11 C s 329 4.008786 12 C s 39 -3.413057 2 N s 100 3.423272 4 C pz 127 -3.101044 5 C px 45 3.059895 2 N py 246 -2.997872 9 O s Vector 217 Occ=0.000000D+00 E= 1.139179D+00 MO Center= 6.0D-01, 1.9D-01, 3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 8.115051 14 N s 217 7.510973 8 C s 131 7.098880 5 C px 130 -6.606499 5 C s 103 5.395178 4 C py 162 5.100256 6 C pz 219 -5.066614 8 C py 72 5.027826 3 O s 160 4.980084 6 C px 213 4.949395 8 C s Vector 218 Occ=0.000000D+00 E= 1.144198D+00 MO Center= 5.6D-02, 1.7D-01, 4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 6.107414 3 O s 14 -5.032453 1 O s 45 -4.515754 2 N py 160 3.718628 6 C px 39 -3.510410 2 N s 219 -3.454801 8 C py 130 -3.396427 5 C s 372 -3.386874 14 N s 188 3.357165 7 O s 375 3.365196 14 N pz Vector 219 Occ=0.000000D+00 E= 1.147630D+00 MO Center= -3.5D-01, -1.1D-01, -5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 17.827267 6 C s 213 -15.594030 8 C s 300 10.576180 11 C s 126 -10.316581 5 C s 329 -9.263034 12 C s 97 7.876657 4 C s 303 7.340524 11 C pz 401 -6.892989 15 O s 216 -6.231283 8 C pz 368 5.857417 14 N s Vector 220 Occ=0.000000D+00 E= 1.162657D+00 MO Center= -4.0D-01, -1.1D-01, 6.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.252652 6 C s 300 -7.203715 11 C s 372 7.055195 14 N s 97 6.899556 4 C s 329 -6.101976 12 C s 14 5.995467 1 O s 126 -5.832785 5 C s 43 -5.723387 2 N s 188 4.167149 7 O s 307 4.119890 11 C pz Vector 221 Occ=0.000000D+00 E= 1.172931D+00 MO Center= 5.9D-01, -1.8D-01, 1.2D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.754228 2 N s 14 -9.970013 1 O s 329 -9.858653 12 C s 100 -5.902542 4 C pz 271 -5.487706 10 C s 102 -5.453513 4 C px 46 5.028903 2 N pz 97 4.839623 4 C s 104 -4.824284 4 C pz 155 4.758016 6 C s Vector 222 Occ=0.000000D+00 E= 1.178734D+00 MO Center= -4.6D-01, -2.3D-01, -6.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 10.994130 15 O s 213 9.265488 8 C s 374 -8.067103 14 N py 430 -6.504754 16 O s 372 -5.212704 14 N s 329 -4.051758 12 C s 219 -3.300256 8 C py 126 3.265004 5 C s 302 3.210277 11 C py 184 3.030445 7 O s Vector 223 Occ=0.000000D+00 E= 1.188809D+00 MO Center= -5.3D-02, 9.5D-02, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.073886 2 N s 401 8.613456 15 O s 72 -8.332512 3 O s 300 8.060873 11 C s 372 -7.376186 14 N s 126 -6.278829 5 C s 374 -6.234685 14 N py 102 -5.391213 4 C px 307 -5.360918 11 C pz 45 4.904340 2 N py Vector 224 Occ=0.000000D+00 E= 1.196755D+00 MO Center= -2.2D-03, -2.4D-02, 3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 6.670080 8 C py 155 6.630351 6 C s 246 5.941918 9 O s 97 -5.042750 4 C s 329 -5.049558 12 C s 43 4.963678 2 N s 103 -4.439283 4 C py 217 -4.459945 8 C s 305 4.450299 11 C px 213 -4.108343 8 C s Vector 225 Occ=0.000000D+00 E= 1.200598D+00 MO Center= -1.8D-01, -2.7D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 -6.786406 8 C pz 126 6.669691 5 C s 213 6.044888 8 C s 131 -5.958791 5 C px 217 -4.922901 8 C s 43 -4.728834 2 N s 101 4.575372 4 C s 130 4.254060 5 C s 300 -4.218479 11 C s 132 -4.190541 5 C py Vector 226 Occ=0.000000D+00 E= 1.210946D+00 MO Center= -3.7D-01, 2.4D-02, -1.3D+00, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 17.055312 14 N s 430 -16.736447 16 O s 426 7.548303 16 O s 307 6.934257 11 C pz 374 -5.959818 14 N py 213 -5.537548 8 C s 155 -5.318137 6 C s 375 -5.239284 14 N pz 271 -4.051845 10 C s 100 4.021195 4 C pz Vector 227 Occ=0.000000D+00 E= 1.212623D+00 MO Center= -9.4D-02, 4.8D-02, 6.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.707043 1 O s 213 11.118263 8 C s 72 -9.949355 3 O s 45 8.421128 2 N py 46 -7.606650 2 N pz 271 -6.981233 10 C s 99 -6.323005 4 C py 126 -6.155592 5 C s 104 5.577808 4 C pz 219 5.417032 8 C py Vector 228 Occ=0.000000D+00 E= 1.213327D+00 MO Center= -9.1D-01, -6.3D-01, 3.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 10.151847 15 O s 162 -6.303253 6 C pz 372 -5.925962 14 N s 374 -5.783097 14 N py 131 -5.629378 5 C px 430 -5.451182 16 O s 43 -5.410375 2 N s 219 5.112181 8 C py 217 -5.004842 8 C s 271 4.603180 10 C s Vector 229 Occ=0.000000D+00 E= 1.229020D+00 MO Center= -1.5D-01, -6.1D-01, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 9.253513 14 N s 329 -7.829267 12 C s 300 7.366466 11 C s 155 -6.080235 6 C s 97 5.357430 4 C s 430 -4.973927 16 O s 332 -4.670853 12 C pz 302 -4.451910 11 C py 215 -4.355985 8 C py 303 4.077938 11 C pz Vector 230 Occ=0.000000D+00 E= 1.233205D+00 MO Center= 1.5D-01, -2.4D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 21.277479 12 C s 372 -13.519625 14 N s 155 -12.906317 6 C s 300 -11.473209 11 C s 303 -7.733728 11 C pz 307 -7.318054 11 C pz 331 -7.299156 12 C py 430 6.318890 16 O s 213 5.530817 8 C s 14 5.183910 1 O s Vector 231 Occ=0.000000D+00 E= 1.244747D+00 MO Center= -4.3D-01, -1.3D-01, -7.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.325707 4 C s 100 -4.443138 4 C pz 332 -4.445686 12 C pz 397 4.432491 15 O s 99 4.152269 4 C py 160 -4.158982 6 C px 162 -3.977979 6 C pz 329 -3.945934 12 C s 72 3.885559 3 O s 401 -3.888171 15 O s Vector 232 Occ=0.000000D+00 E= 1.257091D+00 MO Center= -1.2D-01, -1.7D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 8.914470 15 O s 430 -8.118813 16 O s 374 -6.943884 14 N py 217 -6.048781 8 C s 126 -5.967802 5 C s 72 -4.995703 3 O s 155 4.678016 6 C s 275 4.550069 10 C s 219 4.270628 8 C py 397 -4.291498 15 O s Vector 233 Occ=0.000000D+00 E= 1.259596D+00 MO Center= -1.8D-01, 2.8D-01, -4.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 17.254824 12 C s 126 13.033673 5 C s 97 -11.421297 4 C s 372 7.704220 14 N s 300 -7.105821 11 C s 307 6.722222 11 C pz 155 -6.423127 6 C s 331 -6.372826 12 C py 43 -6.303955 2 N s 100 5.993015 4 C pz Vector 234 Occ=0.000000D+00 E= 1.267492D+00 MO Center= 1.9D-01, 1.4D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -12.057131 11 C s 43 11.391329 2 N s 126 -10.021643 5 C s 271 -7.701934 10 C s 72 -6.882842 3 O s 10 5.929173 1 O s 275 -4.714195 10 C s 39 -4.336188 2 N s 155 4.093700 6 C s 184 -4.038711 7 O s Vector 235 Occ=0.000000D+00 E= 1.277830D+00 MO Center= 7.2D-02, -5.6D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 11.353856 12 C s 213 11.022405 8 C s 155 -10.174995 6 C s 72 8.377429 3 O s 43 -7.415378 2 N s 126 6.464261 5 C s 372 -5.680079 14 N s 45 -4.680718 2 N py 430 4.607034 16 O s 300 -4.200237 11 C s Vector 236 Occ=0.000000D+00 E= 1.284560D+00 MO Center= 5.3D-02, -7.4D-02, -8.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.139967 2 N s 430 8.146661 16 O s 72 -6.898122 3 O s 213 5.637505 8 C s 372 -5.237879 14 N s 375 5.047473 14 N pz 332 4.984586 12 C pz 97 -4.708071 4 C s 155 4.344548 6 C s 307 -4.233545 11 C pz Vector 237 Occ=0.000000D+00 E= 1.301348D+00 MO Center= -3.0D-01, -3.9D-01, -6.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.613344 16 O s 300 8.442442 11 C s 374 8.115199 14 N py 14 -8.067100 1 O s 401 -6.955268 15 O s 126 -6.438485 5 C s 372 -6.183770 14 N s 43 5.843786 2 N s 426 -5.435858 16 O s 97 -4.225103 4 C s Vector 238 Occ=0.000000D+00 E= 1.304741D+00 MO Center= 4.4D-01, -2.8D-01, 8.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.861156 3 O s 126 -8.769558 5 C s 14 -8.276294 1 O s 372 7.817236 14 N s 68 -7.588417 3 O s 45 -6.771556 2 N py 99 -6.609186 4 C py 213 6.245652 8 C s 155 5.249595 6 C s 302 5.268966 11 C py Vector 239 Occ=0.000000D+00 E= 1.315651D+00 MO Center= 5.8D-01, 2.8D-01, 6.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -10.847075 6 C s 126 9.887071 5 C s 14 -7.835531 1 O s 213 7.404442 8 C s 72 5.822818 3 O s 45 -5.575656 2 N py 219 -5.503668 8 C py 103 5.468862 4 C py 46 5.240563 2 N pz 97 5.188540 4 C s Vector 240 Occ=0.000000D+00 E= 1.320942D+00 MO Center= 1.0D+00, 2.2D-01, 1.1D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.719293 1 O s 72 -11.052852 3 O s 45 9.791810 2 N py 68 8.376410 3 O s 10 -8.293943 1 O s 46 -7.754292 2 N pz 126 7.766967 5 C s 372 7.648252 14 N s 307 6.469107 11 C pz 401 -5.782599 15 O s Vector 241 Occ=0.000000D+00 E= 1.322260D+00 MO Center= 1.7D-01, -5.7D-02, 3.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 7.905899 8 C s 43 7.613784 2 N s 300 5.823616 11 C s 372 -5.366979 14 N s 401 4.606542 15 O s 131 3.888363 5 C px 397 -3.622336 15 O s 426 3.392870 16 O s 126 -3.286766 5 C s 329 -3.291482 12 C s Vector 242 Occ=0.000000D+00 E= 1.332776D+00 MO Center= -6.6D-02, -2.6D-01, 7.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.606955 2 N s 271 11.072933 10 C s 329 -10.945172 12 C s 275 5.896204 10 C s 215 5.263924 8 C py 72 -4.567586 3 O s 14 -4.511701 1 O s 68 4.529217 3 O s 104 -4.476231 4 C pz 102 -4.261367 4 C px Vector 243 Occ=0.000000D+00 E= 1.338167D+00 MO Center= -1.2D-01, -2.6D-01, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 12.435083 12 C s 155 9.684057 6 C s 126 -8.912486 5 C s 401 8.731228 15 O s 397 -6.904572 15 O s 372 -6.357804 14 N s 300 -5.958462 11 C s 213 -4.923306 8 C s 242 4.730723 9 O s 215 4.685642 8 C py Vector 244 Occ=0.000000D+00 E= 1.350840D+00 MO Center= -4.0D-01, -7.1D-01, -7.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 9.286688 12 C s 300 -6.981533 11 C s 72 5.889962 3 O s 155 5.103182 6 C s 216 -4.683451 8 C pz 397 4.446405 15 O s 307 -4.180970 11 C pz 14 -4.025964 1 O s 43 -3.904949 2 N s 430 3.831481 16 O s Vector 245 Occ=0.000000D+00 E= 1.368127D+00 MO Center= -3.0D-01, -7.5D-01, 1.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -10.726201 11 C s 97 10.426564 4 C s 155 7.036990 6 C s 126 -6.029142 5 C s 372 5.937248 14 N s 100 -5.590132 4 C pz 332 -5.237524 12 C pz 156 5.027366 6 C px 132 -4.417624 5 C py 129 4.178852 5 C pz Vector 246 Occ=0.000000D+00 E= 1.373388D+00 MO Center= -1.2D-01, -6.6D-02, 1.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 7.971889 12 C s 300 7.643721 11 C s 372 -7.126290 14 N s 302 -6.730177 11 C py 307 -5.041574 11 C pz 215 -4.314140 8 C py 301 -4.053234 11 C px 39 -4.031170 2 N s 332 -3.257031 12 C pz 184 -3.019538 7 O s Vector 247 Occ=0.000000D+00 E= 1.381132D+00 MO Center= -3.2D-01, -8.3D-01, -4.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 8.828798 11 C s 329 -7.626784 12 C s 126 6.842877 5 C s 99 5.700875 4 C py 100 -5.694236 4 C pz 426 4.001361 16 O s 331 3.641491 12 C py 128 3.394137 5 C py 335 2.867786 12 C py 368 -2.875582 14 N s Vector 248 Occ=0.000000D+00 E= 1.388886D+00 MO Center= -3.6D-01, -6.9D-01, -5.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -15.527498 11 C s 213 14.168911 8 C s 271 7.455842 10 C s 155 -7.071134 6 C s 97 6.236240 4 C s 126 5.707955 5 C s 99 4.857692 4 C py 332 -4.638962 12 C pz 43 -4.050384 2 N s 216 3.332727 8 C pz Vector 249 Occ=0.000000D+00 E= 1.395339D+00 MO Center= -2.1D-01, -7.8D-01, 3.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 13.979553 8 C s 126 8.307460 5 C s 329 -8.035849 12 C s 302 7.364594 11 C py 215 7.304667 8 C py 300 -7.017012 11 C s 155 5.665006 6 C s 14 5.302948 1 O s 97 -4.794541 4 C s 156 -4.802695 6 C px Vector 250 Occ=0.000000D+00 E= 1.415242D+00 MO Center= -5.1D-01, -9.0D-01, -2.5D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.063874 6 C s 329 -7.750229 12 C s 99 6.163283 4 C py 126 6.009648 5 C s 128 5.344244 5 C py 127 5.221750 5 C px 100 -4.606067 4 C pz 156 4.237815 6 C px 97 -3.919685 4 C s 246 3.933556 9 O s Vector 251 Occ=0.000000D+00 E= 1.420911D+00 MO Center= -4.2D-01, -1.0D+00, -2.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 6.319912 12 C s 302 5.800755 11 C py 300 -5.710039 11 C s 158 -4.777504 6 C pz 99 -4.433010 4 C py 332 4.338741 12 C pz 271 4.289779 10 C s 213 4.186009 8 C s 97 -4.006733 4 C s 216 -3.749558 8 C pz Vector 252 Occ=0.000000D+00 E= 1.434349D+00 MO Center= -1.1D-01, -3.3D-01, 4.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.802652 4 C s 329 -20.027398 12 C s 300 17.958853 11 C s 126 -8.022801 5 C s 331 6.850286 12 C py 213 -6.492761 8 C s 43 -6.151897 2 N s 93 -5.662745 4 C s 98 -4.814039 4 C px 128 -4.119875 5 C py Vector 253 Occ=0.000000D+00 E= 1.446636D+00 MO Center= -7.7D-01, -3.4D-01, 5.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.219632 4 C s 126 -9.974663 5 C s 300 -8.992636 11 C s 213 7.671682 8 C s 43 -5.233426 2 N s 99 -5.154540 4 C py 128 -4.480104 5 C py 219 -4.247523 8 C py 372 3.341643 14 N s 468 3.309848 19 H s Vector 254 Occ=0.000000D+00 E= 1.452086D+00 MO Center= -1.4D-01, -8.5D-01, -2.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.091848 4 C s 213 12.864237 8 C s 126 -9.287844 5 C s 300 -7.669246 11 C s 155 -4.893763 6 C s 43 -4.717586 2 N s 303 -4.368790 11 C pz 368 -4.321155 14 N s 93 -3.895955 4 C s 271 -3.797503 10 C s Vector 255 Occ=0.000000D+00 E= 1.467973D+00 MO Center= 1.0D-01, -4.5D-01, 8.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 302 7.732680 11 C py 329 7.498476 12 C s 215 7.276966 8 C py 300 -6.048238 11 C s 97 -5.827745 4 C s 332 4.734557 12 C pz 246 3.863167 9 O s 14 -3.843194 1 O s 43 3.832116 2 N s 301 3.672712 11 C px Vector 256 Occ=0.000000D+00 E= 1.473829D+00 MO Center= -4.0D-01, -9.3D-01, -8.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.915681 5 C s 97 -11.303741 4 C s 329 7.424574 12 C s 271 -6.878467 10 C s 220 5.073562 8 C pz 155 -4.606551 6 C s 302 -3.967504 11 C py 331 -3.889200 12 C py 217 3.734038 8 C s 131 3.628531 5 C px Vector 257 Occ=0.000000D+00 E= 1.478241D+00 MO Center= -3.8D-01, -1.3D+00, -5.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.850576 6 C s 329 -8.792019 12 C s 213 -7.553743 8 C s 300 6.909531 11 C s 126 -4.097308 5 C s 246 3.902622 9 O s 156 3.732308 6 C px 331 3.432939 12 C py 161 -3.196737 6 C py 97 2.782780 4 C s Vector 258 Occ=0.000000D+00 E= 1.494420D+00 MO Center= -1.9D-01, -6.8D-01, -5.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.009310 5 C s 213 -9.574822 8 C s 300 7.720745 11 C s 271 6.532950 10 C s 302 -5.741728 11 C py 329 -5.328632 12 C s 99 5.293734 4 C py 368 5.127029 14 N s 217 4.641635 8 C s 215 -4.324703 8 C py Vector 259 Occ=0.000000D+00 E= 1.500823D+00 MO Center= -2.3D-01, -4.1D-01, 2.9D-03, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 -18.807215 12 C s 97 17.335965 4 C s 213 -10.432615 8 C s 300 10.067970 11 C s 126 -8.061132 5 C s 155 5.172657 6 C s 331 4.880394 12 C py 372 4.371923 14 N s 271 -4.318823 10 C s 100 -4.028489 4 C pz Vector 260 Occ=0.000000D+00 E= 1.505232D+00 MO Center= 1.7D+00, 9.3D-01, 1.7D+00, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 5.389202 12 C s 155 -2.992364 6 C s 39 -2.401811 2 N s 213 2.231032 8 C s 161 -2.071549 6 C py 271 -2.013338 10 C s 368 -1.997072 14 N s 126 1.983894 5 C s 302 -1.834588 11 C py 215 -1.739882 8 C py Vector 261 Occ=0.000000D+00 E= 1.512935D+00 MO Center= -3.0D-01, -7.3D-01, -3.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 13.730378 10 C s 329 10.266671 12 C s 300 -8.954476 11 C s 220 7.400286 8 C pz 97 -7.113404 4 C s 246 -6.930581 9 O s 213 5.196224 8 C s 368 -4.833303 14 N s 267 -4.504309 10 C s 155 -4.383707 6 C s Vector 262 Occ=0.000000D+00 E= 1.523287D+00 MO Center= 3.5D-01, -6.2D-02, 8.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 10.769787 12 C s 126 5.289528 5 C s 39 -5.112001 2 N s 372 4.988722 14 N s 161 -4.802365 6 C py 300 -4.651192 11 C s 219 3.977255 8 C py 213 -3.502579 8 C s 157 -3.028542 6 C py 307 3.007527 11 C pz Vector 263 Occ=0.000000D+00 E= 1.535798D+00 MO Center= -4.3D-01, -1.2D-01, -1.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.613644 6 C s 329 -8.900848 12 C s 300 7.587177 11 C s 216 -7.384327 8 C pz 242 -5.345244 9 O s 97 4.683997 4 C s 271 -3.683721 10 C s 303 3.331838 11 C pz 302 3.016503 11 C py 99 -2.910741 4 C py Vector 264 Occ=0.000000D+00 E= 1.540984D+00 MO Center= -4.3D-01, -1.0D+00, -4.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 17.634554 10 C s 126 9.394795 5 C s 246 -6.332670 9 O s 242 5.119829 9 O s 220 4.847235 8 C pz 103 4.607769 4 C py 267 -4.619997 10 C s 131 4.130469 5 C px 39 -4.088627 2 N s 275 4.045407 10 C s Vector 265 Occ=0.000000D+00 E= 1.552076D+00 MO Center= -2.2D-01, -1.8D-01, -6.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -13.413902 11 C s 213 12.781334 8 C s 302 8.331312 11 C py 215 7.551712 8 C py 155 7.360447 6 C s 216 -4.507441 8 C pz 301 4.496046 11 C px 126 -4.001355 5 C s 271 -3.991422 10 C s 214 3.740011 8 C px Vector 266 Occ=0.000000D+00 E= 1.572922D+00 MO Center= -1.5D-02, -4.8D-01, 1.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.618110 5 C s 329 -6.725624 12 C s 271 6.123053 10 C s 300 5.343622 11 C s 242 -4.454808 9 O s 157 3.896280 6 C py 213 -3.811940 8 C s 99 3.504934 4 C py 458 3.347624 18 H s 161 3.328810 6 C py Vector 267 Occ=0.000000D+00 E= 1.583636D+00 MO Center= -4.4D-01, -2.0D+00, -1.4D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.684257 10 C s 267 5.286755 10 C s 126 -5.129020 5 C s 220 4.025010 8 C pz 213 4.003926 8 C s 271 -3.228907 10 C s 497 -3.114766 22 H s 43 3.083053 2 N s 39 3.053074 2 N s 246 3.022925 9 O s Vector 268 Occ=0.000000D+00 E= 1.591108D+00 MO Center= -1.9D-01, 3.4D-02, -3.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 302 -9.849086 11 C py 213 -9.693065 8 C s 332 -9.297332 12 C pz 97 9.136343 4 C s 155 8.495239 6 C s 100 -7.765464 4 C pz 215 -6.443616 8 C py 300 6.382967 11 C s 271 4.708917 10 C s 301 -4.446688 11 C px Vector 269 Occ=0.000000D+00 E= 1.608596D+00 MO Center= 3.1D-01, 6.0D-01, -1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.039780 6 C s 213 -5.283678 8 C s 329 -4.816222 12 C s 39 -4.732768 2 N s 99 4.336654 4 C py 351 4.327566 13 H s 271 3.953324 10 C s 335 -3.872630 12 C py 331 -3.535949 12 C py 300 -3.372055 11 C s Vector 270 Occ=0.000000D+00 E= 1.618296D+00 MO Center= -7.4D-02, -3.1D-01, 1.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 7.150744 14 N s 271 -5.261705 10 C s 155 -5.040715 6 C s 39 3.560015 2 N s 307 3.287796 11 C pz 215 -3.078463 8 C py 242 -3.068165 9 O s 220 -3.010986 8 C pz 216 2.743505 8 C pz 300 -2.649361 11 C s Vector 271 Occ=0.000000D+00 E= 1.627000D+00 MO Center= -1.2D-01, -7.1D-01, 6.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 12.298785 6 C s 368 -5.138701 14 N s 161 -4.830770 6 C py 131 4.568833 5 C px 303 -4.525161 11 C pz 302 4.283758 11 C py 215 4.013725 8 C py 133 3.989837 5 C pz 242 3.607261 9 O s 458 -3.556102 18 H s Vector 272 Occ=0.000000D+00 E= 1.646845D+00 MO Center= -3.4D-01, -5.1D-01, -1.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 18.110721 6 C s 213 -14.872932 8 C s 300 13.435586 11 C s 303 7.732421 11 C pz 329 -7.752348 12 C s 126 -6.603144 5 C s 242 -6.366160 9 O s 216 -6.139768 8 C pz 368 6.139863 14 N s 215 -5.444634 8 C py Vector 273 Occ=0.000000D+00 E= 1.666557D+00 MO Center= 5.7D-01, 5.2D-01, 2.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.665716 6 C s 329 -8.940681 12 C s 303 7.682063 11 C pz 39 -6.886784 2 N s 216 -6.850062 8 C pz 368 6.315436 14 N s 157 4.311319 6 C py 242 -4.010581 9 O s 300 3.878007 11 C s 126 -3.343303 5 C s Vector 274 Occ=0.000000D+00 E= 1.683973D+00 MO Center= 5.2D-02, -3.1D-01, -4.9D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 10.116961 6 C s 271 -6.419576 10 C s 151 -3.968191 6 C s 213 -3.732248 8 C s 267 3.666577 10 C s 97 -3.636421 4 C s 39 3.057741 2 N s 126 -2.993891 5 C s 127 2.942234 5 C px 290 2.895325 10 C dzz Vector 275 Occ=0.000000D+00 E= 1.709338D+00 MO Center= -4.2D-01, -2.7D-01, 1.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 10.321419 6 C s 303 -6.368031 11 C pz 368 -5.960757 14 N s 126 -5.289211 5 C s 216 4.685720 8 C pz 151 -4.323232 6 C s 157 3.938928 6 C py 329 3.778600 12 C s 242 3.722601 9 O s 184 -3.671327 7 O s Vector 276 Occ=0.000000D+00 E= 1.723594D+00 MO Center= 7.7D-01, 2.8D-01, 1.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 10.734427 6 C s 213 -7.136744 8 C s 151 -3.770114 6 C s 172 -3.157485 6 C dyy 271 -3.165615 10 C s 97 3.092277 4 C s 332 -2.728099 12 C pz 169 -2.653261 6 C dxx 267 2.522927 10 C s 43 -2.310099 2 N s Vector 277 Occ=0.000000D+00 E= 1.728257D+00 MO Center= -3.5D-01, -4.9D-01, 2.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 18.195671 6 C s 300 -8.495745 11 C s 151 -7.143362 6 C s 271 -6.669714 10 C s 157 5.943163 6 C py 172 -5.735071 6 C dyy 303 -5.648852 11 C pz 368 -5.432766 14 N s 267 4.538422 10 C s 39 -4.486408 2 N s Vector 278 Occ=0.000000D+00 E= 1.741358D+00 MO Center= 1.0D-01, 4.6D-01, -5.8D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 6.694209 8 C pz 302 -6.224247 11 C py 99 5.914704 4 C py 97 5.345346 4 C s 332 -5.010682 12 C pz 215 -4.754165 8 C py 301 -4.201867 11 C px 368 -4.141895 14 N s 155 -4.022845 6 C s 372 3.561755 14 N s Vector 279 Occ=0.000000D+00 E= 1.756295D+00 MO Center= -4.8D-01, -7.0D-01, 3.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 7.475899 8 C s 155 5.669007 6 C s 368 -5.608444 14 N s 303 -4.080474 11 C pz 188 -3.979718 7 O s 271 3.985287 10 C s 302 3.827289 11 C py 174 -3.683437 6 C dzz 300 -3.636794 11 C s 151 -3.487132 6 C s Vector 280 Occ=0.000000D+00 E= 1.772415D+00 MO Center= -9.9D-02, 2.1D-01, -6.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.393920 6 C s 302 3.723848 11 C py 371 -3.509909 14 N pz 40 2.832600 2 N px 215 2.635268 8 C py 39 -2.604716 2 N s 41 2.229216 2 N py 401 -2.231899 15 O s 100 2.178112 4 C pz 300 2.131030 11 C s Vector 281 Occ=0.000000D+00 E= 1.800077D+00 MO Center= 2.6D-01, 5.2D-01, -1.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 6.543708 11 C pz 371 5.722353 14 N pz 100 5.476248 4 C pz 368 5.058202 14 N s 98 4.850993 4 C px 126 4.092609 5 C s 300 -3.773705 11 C s 329 3.700466 12 C s 40 3.649047 2 N px 39 -3.629858 2 N s Vector 282 Occ=0.000000D+00 E= 1.823845D+00 MO Center= -1.1D-01, 4.3D-01, -8.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.805725 10 C s 368 -4.553196 14 N s 97 -3.580949 4 C s 370 3.450841 14 N py 155 3.164564 6 C s 217 -2.951071 8 C s 246 -2.914031 9 O s 242 2.691450 9 O s 267 -2.661177 10 C s 426 2.447827 16 O s Vector 283 Occ=0.000000D+00 E= 1.859691D+00 MO Center= 5.5D-01, 5.8D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 11.384561 12 C s 100 6.658990 4 C pz 368 6.481213 14 N s 97 -4.959558 4 C s 41 4.745719 2 N py 213 -4.434788 8 C s 302 -4.322374 11 C py 39 -4.021421 2 N s 98 3.562055 4 C px 10 3.206374 1 O s Vector 284 Occ=0.000000D+00 E= 1.864910D+00 MO Center= -1.5D-01, 2.9D-01, -4.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 12.193927 6 C s 39 -7.540647 2 N s 151 -4.274559 6 C s 368 -4.197364 14 N s 372 4.143100 14 N s 172 -3.931255 6 C dyy 216 -3.546125 8 C pz 213 -3.101579 8 C s 157 3.079047 6 C py 220 2.735322 8 C pz Vector 285 Occ=0.000000D+00 E= 1.886315D+00 MO Center= -3.0D-02, 2.4D-01, -8.9D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 13.192827 6 C s 368 11.870387 14 N s 372 -8.610389 14 N s 39 5.121868 2 N s 151 -4.404946 6 C s 329 -4.329536 12 C s 172 -3.990280 6 C dyy 213 -3.972228 8 C s 43 -3.743529 2 N s 447 -3.575809 17 H s Vector 286 Occ=0.000000D+00 E= 1.897830D+00 MO Center= 9.9D-01, 5.6D-01, 1.1D+00, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.922122 2 N s 126 -9.342418 5 C s 155 8.978865 6 C s 368 -8.784205 14 N s 99 -7.486222 4 C py 302 5.851911 11 C py 98 -4.434064 4 C px 42 -4.379069 2 N pz 332 4.389371 12 C pz 213 4.091452 8 C s Vector 287 Occ=0.000000D+00 E= 1.905359D+00 MO Center= 3.1D-01, 2.1D-01, 1.3D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.233191 2 N s 300 5.853953 11 C s 43 -4.931423 2 N s 97 -4.351785 4 C s 329 -4.010152 12 C s 126 3.667107 5 C s 213 -3.605310 8 C s 372 3.248853 14 N s 271 -2.860125 10 C s 41 -2.817065 2 N py Vector 288 Occ=0.000000D+00 E= 1.946902D+00 MO Center= -3.6D-01, -1.7D-01, 4.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 -8.426654 14 N s 39 8.335481 2 N s 303 -6.254115 11 C pz 99 -5.858330 4 C py 329 3.976287 12 C s 302 3.672355 11 C py 126 -3.636952 5 C s 271 -3.338296 10 C s 332 3.323447 12 C pz 43 -3.090339 2 N s Vector 289 Occ=0.000000D+00 E= 1.978932D+00 MO Center= -2.3D-01, -2.7D-01, 7.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 10.376418 6 C s 300 -9.067463 11 C s 126 -7.682031 5 C s 329 6.996558 12 C s 303 -5.164967 11 C pz 213 4.411368 8 C s 99 -3.796011 4 C py 242 3.496846 9 O s 368 -3.347524 14 N s 39 3.251329 2 N s Vector 290 Occ=0.000000D+00 E= 1.998842D+00 MO Center= -1.2D-01, -2.5D-01, 5.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 6.565362 12 C s 39 5.117128 2 N s 300 -4.507879 11 C s 303 -4.047468 11 C pz 115 3.606296 4 C dyz 155 3.021176 6 C s 331 -2.846599 12 C py 100 2.806406 4 C pz 151 -2.587057 6 C s 114 -2.545549 4 C dyy Vector 291 Occ=0.000000D+00 E= 2.018784D+00 MO Center= 1.3D-01, -7.5D-02, 4.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.055331 5 C s 97 -3.535882 4 C s 325 3.255767 12 C s 302 -3.165000 11 C py 39 3.126690 2 N s 348 3.076593 12 C dzz 213 -3.051286 8 C s 115 2.478878 4 C dyz 129 -2.477288 5 C pz 368 2.480499 14 N s Vector 292 Occ=0.000000D+00 E= 2.038824D+00 MO Center= -4.9D-02, 5.6D-01, -3.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 6.419632 12 C s 100 3.651614 4 C pz 368 3.031356 14 N s 155 -2.971218 6 C s 347 -2.931461 12 C dyz 300 -2.829001 11 C s 331 -2.304284 12 C py 39 -2.274007 2 N s 99 -2.071496 4 C py 348 2.079581 12 C dzz Vector 293 Occ=0.000000D+00 E= 2.067643D+00 MO Center= -8.6D-01, 1.1D-02, -1.0D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 302 5.528094 11 C py 271 -4.718709 10 C s 329 -4.232644 12 C s 220 -3.812817 8 C pz 213 3.562433 8 C s 246 3.112271 9 O s 301 2.766283 11 C px 215 2.734101 8 C py 219 2.269084 8 C py 101 2.070190 4 C s Vector 294 Occ=0.000000D+00 E= 2.086400D+00 MO Center= 1.2D+00, 7.9D-01, 1.5D+00, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.743246 6 C s 39 2.925842 2 N s 350 -2.746570 13 H s 126 -2.635200 5 C s 100 -2.602607 4 C pz 329 -2.498931 12 C s 43 -2.297691 2 N s 111 -2.255917 4 C dxx 97 2.234635 4 C s 213 -2.141939 8 C s Vector 295 Occ=0.000000D+00 E= 2.100080D+00 MO Center= -6.0D-01, -3.9D-01, 6.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.819663 5 C s 271 -3.223396 10 C s 350 3.181812 13 H s 220 -3.165154 8 C pz 372 3.172000 14 N s 275 -3.083897 10 C s 319 2.927936 11 C dzz 318 -2.804444 11 C dyz 155 -2.759677 6 C s 346 -2.465118 12 C dyy Vector 296 Occ=0.000000D+00 E= 2.109411D+00 MO Center= 7.0D-02, -9.0D-02, 3.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.178698 6 C s 350 4.871929 13 H s 126 -4.557687 5 C s 43 4.458623 2 N s 329 4.296537 12 C s 346 -4.012414 12 C dyy 39 -3.962378 2 N s 368 -3.650057 14 N s 300 -3.622766 11 C s 113 3.223331 4 C dxz Vector 297 Occ=0.000000D+00 E= 2.139525D+00 MO Center= -5.5D-01, -2.7D-01, -9.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.368781 6 C s 329 -5.305387 12 C s 242 -4.413985 9 O s 246 -4.030670 9 O s 216 -3.919814 8 C pz 447 -3.904762 17 H s 126 -3.867346 5 C s 97 3.574331 4 C s 271 3.459191 10 C s 43 -3.402200 2 N s Vector 298 Occ=0.000000D+00 E= 2.159671D+00 MO Center= -6.1D-01, -4.4D-01, 6.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 6.704759 8 C s 184 -5.194660 7 O s 350 -4.791275 13 H s 300 -4.649487 11 C s 39 -4.531593 2 N s 372 -3.828600 14 N s 346 3.623082 12 C dyy 97 2.823066 4 C s 215 2.780453 8 C py 344 2.577196 12 C dxy Vector 299 Occ=0.000000D+00 E= 2.198197D+00 MO Center= -7.4D-01, -4.4D-01, -3.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.020188 4 C s 213 5.063101 8 C s 126 -4.775172 5 C s 231 -3.868910 8 C dyz 329 -2.489626 12 C s 128 -2.361961 5 C py 115 -2.210833 4 C dyz 319 2.117675 11 C dzz 43 -1.912711 2 N s 173 -1.916128 6 C dyz Vector 300 Occ=0.000000D+00 E= 2.225969D+00 MO Center= -7.0D-01, 2.2D-01, -1.6D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 6.315091 14 N s 242 -2.816790 9 O s 387 -2.355032 14 N dzz 385 -2.157049 14 N dyy 364 -2.131152 14 N s 215 -1.940658 8 C py 126 -1.893439 5 C s 382 -1.784746 14 N dxx 383 1.652439 14 N dxy 430 -1.645337 16 O s Vector 301 Occ=0.000000D+00 E= 2.250939D+00 MO Center= 1.5D+00, 9.0D-01, 1.5D+00, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 2.069595 11 C s 350 1.670606 13 H s 112 1.661978 4 C dxy 155 1.646502 6 C s 329 -1.575759 12 C s 213 -1.559334 8 C s 216 -1.557005 8 C pz 303 1.564738 11 C pz 242 -1.549516 9 O s 54 -1.481897 2 N dxy Vector 302 Occ=0.000000D+00 E= 2.276667D+00 MO Center= -6.2D-01, -3.2D-01, 2.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.398210 6 C s 368 5.095269 14 N s 300 4.719179 11 C s 213 -4.098544 8 C s 350 4.036443 13 H s 303 4.006635 11 C pz 329 -3.894570 12 C s 97 -3.819093 4 C s 216 -3.631874 8 C pz 184 -3.427014 7 O s Vector 303 Occ=0.000000D+00 E= 2.302181D+00 MO Center= -6.0D-01, 1.7D-01, -1.3D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 4.484164 14 N s 271 -3.451450 10 C s 242 3.366492 9 O s 385 -3.304385 14 N dyy 319 3.101784 11 C dzz 126 -3.075102 5 C s 213 3.034832 8 C s 300 -2.570041 11 C s 372 2.508703 14 N s 296 2.469228 11 C s Vector 304 Occ=0.000000D+00 E= 2.326496D+00 MO Center= 5.8D-01, 5.5D-01, 5.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.243924 2 N s 43 4.077327 2 N s 213 3.816120 8 C s 300 -3.551580 11 C s 155 3.037574 6 C s 302 3.026986 11 C py 58 -2.623331 2 N dzz 53 -2.574504 2 N dxx 346 -2.542909 12 C dyy 350 2.546134 13 H s Vector 305 Occ=0.000000D+00 E= 2.346460D+00 MO Center= -4.6D-01, -4.2D-01, 3.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 6.523509 12 C s 300 -5.253165 11 C s 303 -4.125134 11 C pz 39 -3.722283 2 N s 242 3.659977 9 O s 368 -3.659550 14 N s 115 3.213691 4 C dyz 331 -3.163335 12 C py 231 -3.039342 8 C dyz 97 -3.003366 4 C s Vector 306 Occ=0.000000D+00 E= 2.383649D+00 MO Center= -1.3D+00, -4.8D-01, 1.0D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 15.052178 6 C s 467 -6.719385 19 H s 126 -5.701397 5 C s 216 -4.233139 8 C pz 184 4.115848 7 O s 186 3.894260 7 O py 213 -3.327956 8 C s 157 3.226449 6 C py 151 -3.197491 6 C s 172 -3.038956 6 C dyy Vector 307 Occ=0.000000D+00 E= 2.394453D+00 MO Center= -5.5D-01, 6.2D-02, -5.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.570139 6 C s 368 -5.646080 14 N s 184 4.102581 7 O s 467 -3.540623 19 H s 213 -3.464544 8 C s 220 3.082196 8 C pz 151 -2.947872 6 C s 39 -2.864711 2 N s 275 2.816331 10 C s 317 -2.633889 11 C dyy Vector 308 Occ=0.000000D+00 E= 2.490204D+00 MO Center= -5.2D-01, -2.8D-01, -1.0D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.522178 16 O s 155 -4.954335 6 C s 372 4.791068 14 N s 300 -3.749023 11 C s 368 -3.632330 14 N s 10 3.469883 1 O s 271 3.059418 10 C s 151 2.898679 6 C s 371 2.714408 14 N pz 242 2.696115 9 O s Vector 309 Occ=0.000000D+00 E= 2.494673D+00 MO Center= -9.0D-01, -7.4D-01, -1.4D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 8.404077 9 O s 426 -4.543552 16 O s 271 4.220510 10 C s 216 3.883092 8 C pz 97 3.684532 4 C s 371 -3.648398 14 N pz 303 -3.234182 11 C pz 214 3.172313 8 C px 245 3.142016 9 O pz 215 3.093250 8 C py Vector 310 Occ=0.000000D+00 E= 2.500079D+00 MO Center= 1.9D+00, 1.0D+00, 1.9D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.282929 2 N s 68 -6.689950 3 O s 10 -6.111589 1 O s 43 -5.499423 2 N s 70 3.159036 3 O py 155 3.117990 6 C s 13 2.595355 1 O pz 40 2.146652 2 N px 12 -1.941283 1 O py 350 -1.864064 13 H s Vector 311 Occ=0.000000D+00 E= 2.521781D+00 MO Center= -6.4D-01, 1.5D+00, -1.8D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.995982 15 O s 372 5.920639 14 N s 370 -5.057974 14 N py 399 -4.796878 15 O py 155 -4.255373 6 C s 368 -3.480958 14 N s 300 -3.297017 11 C s 213 3.067400 8 C s 430 -2.595218 16 O s 303 2.386883 11 C pz Vector 312 Occ=0.000000D+00 E= 2.545901D+00 MO Center= 2.0D+00, 1.1D+00, 1.9D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -8.279563 3 O s 10 7.662875 1 O s 41 7.057763 2 N py 42 -5.108304 2 N pz 99 -4.357598 4 C py 329 4.162074 12 C s 100 4.066179 4 C pz 70 3.837047 3 O py 13 -3.273780 1 O pz 14 2.930420 1 O s Vector 313 Occ=0.000000D+00 E= 2.571205D+00 MO Center= -6.3D-01, -8.1D-02, -1.6D+00, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.218978 16 O s 329 4.331922 12 C s 370 4.230195 14 N py 318 -4.176812 11 C dyz 372 3.287345 14 N s 401 -2.948940 15 O s 228 -2.924247 8 C dxy 397 -2.911534 15 O s 302 -2.887955 11 C py 231 -2.832014 8 C dyz Vector 314 Occ=0.000000D+00 E= 2.615204D+00 MO Center= 8.9D-01, 2.5D-01, 1.2D+00, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 350 3.557378 13 H s 346 -3.082810 12 C dyy 113 2.939436 4 C dxz 112 -2.785584 4 C dxy 325 -2.724159 12 C s 116 2.574017 4 C dzz 347 2.406261 12 C dyz 155 2.349137 6 C s 220 2.356194 8 C pz 300 2.290805 11 C s Vector 315 Occ=0.000000D+00 E= 2.634868D+00 MO Center= -4.5D-01, 8.1D-01, -2.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 6.099563 14 N s 300 4.833125 11 C s 329 -4.161700 12 C s 213 -3.775447 8 C s 386 2.925241 14 N dyz 303 2.844939 11 C pz 397 2.479184 15 O s 401 -2.477446 15 O s 155 2.370281 6 C s 307 2.335032 11 C pz Vector 316 Occ=0.000000D+00 E= 2.685856D+00 MO Center= 1.5D+00, 8.7D-01, 1.2D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.747236 2 N s 39 3.997115 2 N s 372 -3.815743 14 N s 126 -3.738666 5 C s 14 -3.276127 1 O s 300 3.102618 11 C s 57 -2.947378 2 N dyz 72 -2.553757 3 O s 307 -2.502704 11 C pz 99 -2.340815 4 C py Vector 317 Occ=0.000000D+00 E= 2.722804D+00 MO Center= -3.7D-01, -1.5D+00, -7.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 302 4.243650 11 C py 215 3.716569 8 C py 126 -3.604390 5 C s 300 -3.341209 11 C s 216 -3.202241 8 C pz 99 -3.137343 4 C py 213 2.949378 8 C s 497 -2.589925 22 H s 301 2.190210 11 C px 10 2.073195 1 O s Vector 318 Occ=0.000000D+00 E= 2.789917D+00 MO Center= -9.4D-01, -3.6D-01, 8.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 14.158181 6 C s 215 5.102582 8 C py 302 4.781684 11 C py 300 -3.799847 11 C s 216 -3.531266 8 C pz 151 -3.446047 6 C s 72 -3.007195 3 O s 97 -2.751961 4 C s 161 -2.580773 6 C py 43 2.538147 2 N s Vector 319 Occ=0.000000D+00 E= 2.819554D+00 MO Center= 1.1D-01, -7.6D-01, 1.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.202022 6 C s 216 -3.412406 8 C pz 246 -2.551436 9 O s 477 -2.324611 20 H s 219 -2.086277 8 C py 161 1.992346 6 C py 447 1.902126 17 H s 242 -1.866173 9 O s 325 1.600550 12 C s 457 -1.575160 18 H s Vector 320 Occ=0.000000D+00 E= 2.845875D+00 MO Center= -4.7D-01, -1.6D+00, -8.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 -4.903201 8 C py 217 4.506049 8 C s 246 -4.511452 9 O s 477 -4.004937 20 H s 103 3.734889 4 C py 275 -3.485798 10 C s 131 2.939528 5 C px 213 2.608291 8 C s 336 -2.546685 12 C pz 305 -2.352083 11 C px Vector 321 Occ=0.000000D+00 E= 2.907925D+00 MO Center= -2.9D-01, -7.4D-01, 5.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.008579 4 C s 213 3.797442 8 C s 219 -3.295619 8 C py 275 -3.043886 10 C s 457 2.627331 18 H s 477 -2.468729 20 H s 447 -2.297613 17 H s 217 2.215578 8 C s 329 -2.209911 12 C s 43 -2.105392 2 N s Vector 322 Occ=0.000000D+00 E= 2.931014D+00 MO Center= 1.9D-01, -4.1D-01, 1.0D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.070530 6 C s 329 -5.547493 12 C s 300 3.511537 11 C s 126 -3.112470 5 C s 97 2.722155 4 C s 216 -2.325620 8 C pz 303 2.216035 11 C pz 213 -2.004853 8 C s 331 1.992480 12 C py 129 1.707262 5 C pz Vector 323 Occ=0.000000D+00 E= 2.946241D+00 MO Center= 1.4D-01, 3.5D-01, -7.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 2.744602 14 N s 430 -2.005163 16 O s 43 1.906241 2 N s 216 -1.912906 8 C pz 302 1.751503 11 C py 447 1.754396 17 H s 14 -1.707453 1 O s 368 1.565623 14 N s 215 1.522327 8 C py 126 1.456751 5 C s Vector 324 Occ=0.000000D+00 E= 3.007521D+00 MO Center= -8.5D-02, -3.4D-01, 4.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 5.338797 8 C s 126 -4.275891 5 C s 99 -3.703436 4 C py 329 2.737995 12 C s 155 -2.599031 6 C s 300 -2.595247 11 C s 271 -2.252329 10 C s 100 2.164581 4 C pz 302 2.009014 11 C py 14 1.745294 1 O s Vector 325 Occ=0.000000D+00 E= 3.026705D+00 MO Center= -9.5D-02, -2.8D-01, 3.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 350 3.794939 13 H s 72 -3.325620 3 O s 157 -3.004052 6 C py 457 -2.925468 18 H s 300 -2.790121 11 C s 329 2.791589 12 C s 325 -2.740718 12 C s 155 -2.676954 6 C s 447 -2.658592 17 H s 213 2.426198 8 C s Vector 326 Occ=0.000000D+00 E= 3.047914D+00 MO Center= -4.5D-01, -1.8D+00, -1.2D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 4.958870 12 C s 487 -4.025562 21 H s 497 -3.644485 22 H s 271 3.061639 10 C s 267 2.789682 10 C s 300 -2.757149 11 C s 213 -2.505305 8 C s 331 -2.406695 12 C py 303 -2.381111 11 C pz 401 -2.176994 15 O s Vector 327 Occ=0.000000D+00 E= 3.059649D+00 MO Center= -4.5D-01, -8.6D-01, -6.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 6.572205 12 C s 242 6.481147 9 O s 300 -6.100591 11 C s 303 -4.662043 11 C pz 213 4.199373 8 C s 331 -3.649916 12 C py 372 3.518026 14 N s 155 -3.183899 6 C s 14 3.100349 1 O s 271 3.018214 10 C s Vector 328 Occ=0.000000D+00 E= 3.068495D+00 MO Center= -4.1D-01, -1.0D+00, -1.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.653497 10 C s 213 -6.476756 8 C s 126 4.863291 5 C s 246 -4.088706 9 O s 372 -3.819487 14 N s 155 3.714642 6 C s 242 3.382486 9 O s 128 3.030680 5 C py 447 2.863863 17 H s 97 -2.700377 4 C s Vector 329 Occ=0.000000D+00 E= 3.099079D+00 MO Center= -1.5D-01, -3.2D-01, -3.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 5.968944 8 C s 242 4.090889 9 O s 155 -3.873834 6 C s 300 -3.531872 11 C s 329 3.381964 12 C s 302 3.240901 11 C py 126 3.018310 5 C s 219 -2.681540 8 C py 43 2.567043 2 N s 97 -2.535399 4 C s Vector 330 Occ=0.000000D+00 E= 3.134752D+00 MO Center= -1.6D-01, -8.1D-01, 4.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 5.964621 12 C s 126 4.876462 5 C s 43 4.209839 2 N s 97 -3.700708 4 C s 155 -3.528446 6 C s 457 3.013581 18 H s 98 2.735635 4 C px 72 -2.659107 3 O s 271 -2.643824 10 C s 157 2.578673 6 C py Vector 331 Occ=0.000000D+00 E= 3.163229D+00 MO Center= -4.8D-01, -1.8D+00, -1.5D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.899686 16 O s 155 -4.548664 6 C s 401 -4.298458 15 O s 329 4.174356 12 C s 374 3.602619 14 N py 426 -3.591787 16 O s 43 3.442306 2 N s 213 3.181865 8 C s 126 2.406448 5 C s 397 2.384416 15 O s Vector 332 Occ=0.000000D+00 E= 3.202635D+00 MO Center= -3.5D-02, 8.1D-01, -8.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 9.947084 14 N s 401 -7.879348 15 O s 397 6.640036 15 O s 72 5.787646 3 O s 68 -4.784607 3 O s 213 -4.721265 8 C s 329 -4.469785 12 C s 43 -3.948706 2 N s 300 3.607110 11 C s 426 3.255597 16 O s Vector 333 Occ=0.000000D+00 E= 3.215224D+00 MO Center= -3.2D-01, 2.6D-03, -4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 8.064523 15 O s 43 6.459538 2 N s 430 -6.362932 16 O s 397 -5.657429 15 O s 329 -5.565070 12 C s 374 -5.085530 14 N py 184 4.496698 7 O s 426 4.120380 16 O s 72 -3.785833 3 O s 97 3.752633 4 C s Vector 334 Occ=0.000000D+00 E= 3.223385D+00 MO Center= -7.3D-01, -1.2D+00, 2.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.333816 3 O s 184 3.932199 7 O s 14 -3.747873 1 O s 68 -3.190719 3 O s 188 -3.137602 7 O s 271 2.854119 10 C s 10 2.745212 1 O s 45 -2.735720 2 N py 329 2.713585 12 C s 457 2.396429 18 H s Vector 335 Occ=0.000000D+00 E= 3.238799D+00 MO Center= 2.4D-01, -5.6D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.740407 2 N s 68 5.562842 3 O s 72 -5.582666 3 O s 372 4.756369 14 N s 213 -3.570320 8 C s 14 -2.962435 1 O s 97 2.869867 4 C s 10 2.739303 1 O s 430 -2.529142 16 O s 302 -2.352995 11 C py Vector 336 Occ=0.000000D+00 E= 3.256275D+00 MO Center= 9.1D-01, -1.5D-01, 1.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.018586 1 O s 10 -9.855934 1 O s 43 -7.243866 2 N s 430 -6.411644 16 O s 45 5.995483 2 N py 72 -5.425335 3 O s 46 -5.372558 2 N pz 104 4.262856 4 C pz 126 3.979705 5 C s 374 -3.980616 14 N py Vector 337 Occ=0.000000D+00 E= 3.263384D+00 MO Center= 1.4D-01, -1.6D-02, 1.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -4.881864 11 C s 372 -4.823419 14 N s 213 4.705022 8 C s 329 4.013156 12 C s 430 3.949778 16 O s 426 -3.722016 16 O s 397 -2.977336 15 O s 97 -2.858430 4 C s 303 -2.521954 11 C pz 331 -2.381977 12 C py Vector 338 Occ=0.000000D+00 E= 3.265811D+00 MO Center= 5.0D-01, 6.7D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.013486 3 O s 430 -8.120838 16 O s 68 -7.353855 3 O s 401 7.356247 15 O s 14 -6.892131 1 O s 329 6.385016 12 C s 397 -5.929733 15 O s 426 5.822838 16 O s 45 -5.616978 2 N py 374 -5.452193 14 N py Vector 339 Occ=0.000000D+00 E= 3.291917D+00 MO Center= -1.4D-01, -6.6D-01, -5.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.545859 16 O s 72 4.235458 3 O s 14 -3.809265 1 O s 426 -3.756359 16 O s 68 -3.347974 3 O s 155 -3.203345 6 C s 220 2.801322 8 C pz 217 2.779755 8 C s 267 -2.698729 10 C s 45 -2.590698 2 N py Vector 340 Occ=0.000000D+00 E= 3.305598D+00 MO Center= 3.6D-01, 2.5D-01, 3.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.948735 11 C s 372 -3.724295 14 N s 14 -3.279396 1 O s 307 -2.648341 11 C pz 220 2.626961 8 C pz 46 2.495076 2 N pz 104 -2.493315 4 C pz 72 2.371607 3 O s 397 -2.352461 15 O s 39 2.290405 2 N s Vector 341 Occ=0.000000D+00 E= 3.326219D+00 MO Center= 2.4D-01, -6.7D-02, 5.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.833614 4 C s 43 -3.184721 2 N s 447 -2.674702 17 H s 72 2.579975 3 O s 155 -2.541778 6 C s 93 -2.150001 4 C s 216 2.044463 8 C pz 68 -1.746034 3 O s 300 -1.670165 11 C s 372 -1.649188 14 N s Vector 342 Occ=0.000000D+00 E= 3.340862D+00 MO Center= -4.7D-02, -2.5D-01, 1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 4.572117 11 C s 97 4.173253 4 C s 43 -2.981388 2 N s 329 -2.470446 12 C s 331 2.383514 12 C py 155 -2.055657 6 C s 39 1.981777 2 N s 350 -1.842742 13 H s 426 1.734415 16 O s 100 -1.665110 4 C pz Vector 343 Occ=0.000000D+00 E= 3.352104D+00 MO Center= 4.8D-02, 2.1D-01, 1.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.657211 6 C s 213 -5.108869 8 C s 97 3.540847 4 C s 126 -3.278091 5 C s 300 2.932006 11 C s 426 -2.713552 16 O s 157 2.485583 6 C py 184 -2.408167 7 O s 220 -2.082809 8 C pz 331 1.889675 12 C py Vector 344 Occ=0.000000D+00 E= 3.377050D+00 MO Center= -1.8D-01, -6.5D-01, 8.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 7.318981 12 C s 43 -4.045093 2 N s 300 -3.720073 11 C s 184 3.323356 7 O s 126 3.228642 5 C s 303 -3.235568 11 C pz 331 -2.899620 12 C py 14 2.833551 1 O s 100 2.841459 4 C pz 457 2.839123 18 H s Vector 345 Occ=0.000000D+00 E= 3.397338D+00 MO Center= -6.4D-02, -1.9D-01, 4.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.736662 6 C s 126 -5.764176 5 C s 329 -4.949275 12 C s 300 -4.335229 11 C s 184 -3.632780 7 O s 43 3.508604 2 N s 129 2.959143 5 C pz 302 2.940537 11 C py 447 -2.693490 17 H s 127 2.624193 5 C px Vector 346 Occ=0.000000D+00 E= 3.411033D+00 MO Center= -5.3D-01, -1.5D+00, -1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.879602 5 C s 155 -4.343019 6 C s 97 -3.050246 4 C s 329 3.032516 12 C s 220 2.402578 8 C pz 129 -2.310923 5 C pz 43 -2.077899 2 N s 98 1.984556 4 C px 217 1.971835 8 C s 430 1.876848 16 O s Vector 347 Occ=0.000000D+00 E= 3.448597D+00 MO Center= -2.2D-01, -4.5D-01, -1.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.553202 5 C s 329 -4.277264 12 C s 184 3.085629 7 O s 213 3.096260 8 C s 372 2.623252 14 N s 97 -2.487033 4 C s 220 -2.489129 8 C pz 99 2.459813 4 C py 300 -2.138954 11 C s 128 2.042678 5 C py Vector 348 Occ=0.000000D+00 E= 3.472642D+00 MO Center= -3.6D-01, -8.6D-01, -4.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.832744 6 C s 300 -4.685785 11 C s 216 -4.055362 8 C pz 329 3.927247 12 C s 184 -3.580158 7 O s 97 -3.251949 4 C s 215 3.243968 8 C py 242 -3.018956 9 O s 302 2.824041 11 C py 397 -2.709013 15 O s Vector 349 Occ=0.000000D+00 E= 3.481056D+00 MO Center= 1.3D-01, -2.5D-01, 3.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.845904 8 C s 329 4.554268 12 C s 97 -3.916155 4 C s 331 -3.488769 12 C py 303 -2.703334 11 C pz 372 -2.673141 14 N s 184 2.516552 7 O s 14 -2.410702 1 O s 348 -2.338721 12 C dzz 209 -2.174945 8 C s Vector 350 Occ=0.000000D+00 E= 3.487154D+00 MO Center= -3.2D-01, -7.9D-01, 7.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.712410 10 C s 157 2.648531 6 C py 161 2.258945 6 C py 213 2.175423 8 C s 158 2.163461 6 C pz 300 -2.070592 11 C s 155 2.047581 6 C s 188 -2.008366 7 O s 174 -1.954532 6 C dzz 303 -1.957545 11 C pz Vector 351 Occ=0.000000D+00 E= 3.495577D+00 MO Center= -2.3D-01, -8.8D-01, -3.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.710355 9 O s 126 -3.381862 5 C s 329 3.120956 12 C s 372 -2.509016 14 N s 303 -2.256635 11 C pz 216 2.046582 8 C pz 430 1.893607 16 O s 307 -1.588674 11 C pz 368 -1.520999 14 N s 426 -1.476070 16 O s Vector 352 Occ=0.000000D+00 E= 3.505735D+00 MO Center= -3.2D-01, -6.8D-01, -3.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 7.235426 11 C s 43 5.109943 2 N s 329 -4.331188 12 C s 155 3.387411 6 C s 72 -2.862656 3 O s 372 -2.783417 14 N s 97 -2.461997 4 C s 216 2.428990 8 C pz 271 2.418692 10 C s 115 2.166373 4 C dyz Vector 353 Occ=0.000000D+00 E= 3.519187D+00 MO Center= -1.8D-01, -5.7D-01, 2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 4.493180 4 C py 155 4.305026 6 C s 213 -4.097006 8 C s 100 -4.061879 4 C pz 332 -3.186236 12 C pz 329 -3.146593 12 C s 126 2.786884 5 C s 127 2.431177 5 C px 41 -2.204020 2 N py 302 -2.182125 11 C py Vector 354 Occ=0.000000D+00 E= 3.534343D+00 MO Center= -4.9D-01, -1.1D+00, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.254629 9 O s 300 -2.935139 11 C s 97 -2.750606 4 C s 275 -2.545508 10 C s 126 2.434156 5 C s 329 2.436124 12 C s 219 -2.301289 8 C py 216 -2.152514 8 C pz 217 2.076090 8 C s 497 -1.932198 22 H s Vector 355 Occ=0.000000D+00 E= 3.545800D+00 MO Center= -6.7D-02, -7.6D-01, 1.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.657330 6 C s 216 -4.632450 8 C pz 242 -4.214010 9 O s 329 -3.712983 12 C s 157 3.155107 6 C py 213 -2.759427 8 C s 151 -2.648017 6 C s 372 2.486449 14 N s 126 -2.395067 5 C s 303 2.121439 11 C pz Vector 356 Occ=0.000000D+00 E= 3.550377D+00 MO Center= -2.2D-01, -7.2D-01, -3.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.147179 6 C s 242 2.907690 9 O s 397 -1.592320 15 O s 487 -1.573515 21 H s 332 1.509429 12 C pz 126 -1.487399 5 C s 275 -1.492497 10 C s 329 -1.485732 12 C s 97 -1.440931 4 C s 301 1.369593 11 C px Vector 357 Occ=0.000000D+00 E= 3.579554D+00 MO Center= -6.7D-01, -2.1D+00, -1.5D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 487 3.407114 21 H s 497 -2.895262 22 H s 430 -2.502012 16 O s 126 -2.437692 5 C s 270 -2.308273 10 C pz 274 -2.315079 10 C pz 426 2.238263 16 O s 269 2.216938 10 C py 220 -1.871290 8 C pz 217 -1.829547 8 C s Vector 358 Occ=0.000000D+00 E= 3.595366D+00 MO Center= 9.8D-04, -9.6D-02, 3.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.942397 4 C s 329 -5.576320 12 C s 126 -4.742437 5 C s 300 4.164121 11 C s 331 3.636339 12 C py 213 -2.995186 8 C s 220 2.615103 8 C pz 303 2.575511 11 C pz 128 -2.284394 5 C py 99 -2.138135 4 C py Vector 359 Occ=0.000000D+00 E= 3.612807D+00 MO Center= -1.7D-01, -2.2D-01, -2.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.814595 6 C s 372 3.735868 14 N s 213 -2.961848 8 C s 329 -2.637810 12 C s 220 -2.601560 8 C pz 397 2.586927 15 O s 216 -2.504245 8 C pz 307 2.379420 11 C pz 39 -1.957525 2 N s 184 -1.930111 7 O s Vector 360 Occ=0.000000D+00 E= 3.626202D+00 MO Center= -4.0D-01, -7.9D-01, 2.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.922176 5 C s 155 -4.982694 6 C s 97 -4.768755 4 C s 99 3.424531 4 C py 213 3.379730 8 C s 156 -3.177475 6 C px 246 -2.539811 9 O s 184 -2.426402 7 O s 129 -2.079574 5 C pz 170 -2.088194 6 C dxy Vector 361 Occ=0.000000D+00 E= 3.641464D+00 MO Center= 3.7D-01, 1.1D-01, 5.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 2.800839 11 C s 329 -2.072914 12 C s 155 1.620855 6 C s 216 -1.402905 8 C pz 43 1.316195 2 N s 332 1.306552 12 C pz 126 -1.188367 5 C s 104 -1.177767 4 C pz 132 1.169673 5 C py 302 1.169267 11 C py Vector 362 Occ=0.000000D+00 E= 3.660094D+00 MO Center= -5.9D-02, -2.8D-01, 5.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.713051 4 C s 300 -5.077084 11 C s 213 4.354461 8 C s 43 -3.382974 2 N s 184 -2.139004 7 O s 303 -2.084245 11 C pz 10 -2.004522 1 O s 216 1.979412 8 C pz 112 1.946573 4 C dxy 330 -1.900695 12 C px Vector 363 Occ=0.000000D+00 E= 3.675665D+00 MO Center= -7.7D-02, -2.6D-01, 3.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.714748 5 C s 97 -4.778931 4 C s 350 2.896025 13 H s 155 -2.721952 6 C s 325 -2.721902 12 C s 329 2.493613 12 C s 10 -2.241121 1 O s 242 -2.213875 9 O s 43 -1.966047 2 N s 99 1.949438 4 C py Vector 364 Occ=0.000000D+00 E= 3.689049D+00 MO Center= 1.5D-01, -3.0D-01, 7.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 7.797471 11 C s 329 -4.963601 12 C s 213 -4.853635 8 C s 215 -3.930896 8 C py 303 3.572065 11 C pz 97 2.378361 4 C s 368 2.107881 14 N s 214 -2.076924 8 C px 242 -1.954878 9 O s 141 1.669097 5 C dxy Vector 365 Occ=0.000000D+00 E= 3.693338D+00 MO Center= -4.3D-01, -1.3D+00, -4.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.559090 6 C s 242 -5.284012 9 O s 213 -4.707975 8 C s 300 3.919264 11 C s 329 -3.720788 12 C s 477 2.573201 20 H s 126 -1.845369 5 C s 243 -1.733412 9 O px 188 -1.705665 7 O s 209 1.692088 8 C s Vector 366 Occ=0.000000D+00 E= 3.705311D+00 MO Center= -3.3D-01, -5.7D-01, 5.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 6.652403 8 C s 126 5.700724 5 C s 300 -4.377160 11 C s 97 -4.095951 4 C s 155 -2.555542 6 C s 99 2.539507 4 C py 215 2.531831 8 C py 242 -2.473179 9 O s 447 -2.226245 17 H s 331 -1.894992 12 C py Vector 367 Occ=0.000000D+00 E= 3.724179D+00 MO Center= 3.7D-02, -2.8D-01, 5.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.497557 4 C s 98 -3.129435 4 C px 100 -2.615469 4 C pz 126 -2.494990 5 C s 39 2.442309 2 N s 158 -2.343790 6 C pz 303 -2.288066 11 C pz 128 -2.249460 5 C py 213 2.146762 8 C s 129 2.108478 5 C pz Vector 368 Occ=0.000000D+00 E= 3.745801D+00 MO Center= -5.2D-01, -8.7D-01, -4.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.335119 9 O s 209 -2.744544 8 C s 232 -2.288913 8 C dzz 300 -2.292666 11 C s 372 -2.270791 14 N s 155 2.013831 6 C s 213 1.874972 8 C s 215 1.843168 8 C py 271 1.747435 10 C s 477 -1.752204 20 H s Vector 369 Occ=0.000000D+00 E= 3.770619D+00 MO Center= -7.0D-01, -1.5D+00, -1.0D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.294407 9 O s 213 -2.960671 8 C s 275 -1.920963 10 C s 246 -1.824969 9 O s 158 -1.730279 6 C pz 126 1.594368 5 C s 307 1.421899 11 C pz 100 -1.243268 4 C pz 487 1.217242 21 H s 303 -1.203987 11 C pz Vector 370 Occ=0.000000D+00 E= 3.798576D+00 MO Center= 5.9D-01, 8.9D-02, 1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.487216 11 C s 155 2.837309 6 C s 157 2.716843 6 C py 329 -2.239648 12 C s 213 -1.976999 8 C s 141 1.952193 5 C dxy 271 -1.767306 10 C s 116 -1.631573 4 C dzz 171 -1.594857 6 C dxz 215 -1.525986 8 C py Vector 371 Occ=0.000000D+00 E= 3.815950D+00 MO Center= 3.3D-01, 1.6D-01, 3.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 5.881477 8 C s 302 4.973243 11 C py 155 3.936966 6 C s 300 -3.933256 11 C s 215 3.468423 8 C py 329 -2.216321 12 C s 332 2.188357 12 C pz 214 2.166783 8 C px 271 -2.086750 10 C s 301 2.047723 11 C px Vector 372 Occ=0.000000D+00 E= 3.837889D+00 MO Center= -1.2D-01, -9.4D-01, -3.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 3.188260 14 N s 246 -2.009116 9 O s 112 1.947120 4 C dxy 131 1.903127 5 C px 271 1.768365 10 C s 302 -1.671671 11 C py 115 1.642055 4 C dyz 213 -1.614631 8 C s 216 1.550931 8 C pz 329 1.555450 12 C s Vector 373 Occ=0.000000D+00 E= 3.863979D+00 MO Center= -2.5D-01, -1.1D+00, -7.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.473835 8 C s 155 -2.465560 6 C s 112 -2.020174 4 C dxy 242 1.850263 9 O s 209 -1.800661 8 C s 231 1.709315 8 C dyz 14 -1.602864 1 O s 45 -1.511761 2 N py 72 1.419854 3 O s 344 1.408619 12 C dxy Vector 374 Occ=0.000000D+00 E= 3.887410D+00 MO Center= -4.8D-01, -1.2D+00, 1.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.846508 6 C s 231 -2.845761 8 C dyz 300 2.612713 11 C s 126 -2.083445 5 C s 213 -2.071852 8 C s 447 2.064715 17 H s 173 -2.051940 6 C dyz 315 -1.916750 11 C dxy 296 -1.692780 11 C s 318 -1.688149 11 C dyz Vector 375 Occ=0.000000D+00 E= 3.900958D+00 MO Center= -1.0D+00, -3.1D-01, 5.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 3.593756 8 C pz 217 2.861406 8 C s 300 -2.584905 11 C s 162 2.522429 6 C pz 131 2.465465 5 C px 160 2.319043 6 C px 130 -2.176663 5 C s 132 2.100232 5 C py 101 -2.072559 4 C s 213 1.789972 8 C s Vector 376 Occ=0.000000D+00 E= 3.905718D+00 MO Center= -1.0D+00, -7.8D-01, 5.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 2.507671 8 C py 217 -2.398702 8 C s 219 2.356245 8 C py 318 2.207105 11 C dyz 329 2.201330 12 C s 271 2.016383 10 C s 131 -1.994108 5 C px 157 -1.978635 6 C py 170 -1.973995 6 C dxy 184 1.977863 7 O s Vector 377 Occ=0.000000D+00 E= 3.939198D+00 MO Center= -5.8D-01, -7.6D-01, -2.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.854759 8 C s 215 -3.811786 8 C py 271 -3.739336 10 C s 155 -3.298239 6 C s 97 -3.159151 4 C s 242 -2.758290 9 O s 126 2.497994 5 C s 231 2.416744 8 C dyz 350 -2.136193 13 H s 275 -2.067362 10 C s Vector 378 Occ=0.000000D+00 E= 3.969170D+00 MO Center= -2.5D-01, -6.0D-01, -4.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 318 3.138219 11 C dyz 215 3.119421 8 C py 302 3.115118 11 C py 300 -2.534743 11 C s 213 2.252918 8 C s 220 -2.120402 8 C pz 112 1.921450 4 C dxy 307 1.861195 11 C pz 316 1.752730 11 C dxz 301 1.732043 11 C px Vector 379 Occ=0.000000D+00 E= 3.981125D+00 MO Center= -7.3D-02, -5.5D-01, 1.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.213288 5 C s 155 -4.517820 6 C s 217 -3.340678 8 C s 220 -3.182818 8 C pz 345 -2.569588 12 C dxz 122 -2.543565 5 C s 115 -2.384516 4 C dyz 219 2.345801 8 C py 318 2.341030 11 C dyz 350 -2.309452 13 H s Vector 380 Occ=0.000000D+00 E= 4.019971D+00 MO Center= -4.7D-03, -9.5D-01, 3.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 3.636816 12 C s 213 2.916744 8 C s 447 -2.731800 17 H s 126 -2.438565 5 C s 100 2.098969 4 C pz 141 -2.095063 5 C dxy 300 -2.048016 11 C s 144 -1.874295 5 C dyz 145 1.535860 5 C dzz 209 -1.472468 8 C s Vector 381 Occ=0.000000D+00 E= 4.025046D+00 MO Center= 4.5D-01, 6.8D-01, -2.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 447 -2.219314 17 H s 300 -2.132606 11 C s 213 2.098583 8 C s 126 -1.788903 5 C s 145 1.591809 5 C dzz 122 1.458021 5 C s 144 -1.343867 5 C dyz 329 1.322000 12 C s 344 1.201829 12 C dxy 142 0.939151 5 C dxz Vector 382 Occ=0.000000D+00 E= 4.030825D+00 MO Center= 2.3D-01, -9.3D-01, 3.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.651118 8 C s 300 -2.836490 11 C s 215 2.228177 8 C py 302 1.861535 11 C py 155 1.828382 6 C s 219 1.497219 8 C py 161 -1.386367 6 C py 216 -1.232879 8 C pz 157 -1.211208 6 C py 114 -1.133883 4 C dyy Vector 383 Occ=0.000000D+00 E= 4.056846D+00 MO Center= -7.0D-01, -2.1D+00, -1.5D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.296577 5 C s 329 -4.233319 12 C s 213 4.034939 8 C s 155 -3.167089 6 C s 122 -1.947475 5 C s 242 -1.854390 9 O s 303 1.797760 11 C pz 345 -1.624072 12 C dxz 372 1.540715 14 N s 99 1.476603 4 C py Vector 384 Occ=0.000000D+00 E= 4.074572D+00 MO Center= -3.0D-01, -5.1D-01, 1.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.970577 6 C s 126 -5.590046 5 C s 325 3.996758 12 C s 350 -3.924244 13 H s 122 3.775688 5 C s 151 -3.260521 6 C s 346 3.228311 12 C dyy 93 -2.883966 4 C s 348 2.682992 12 C dzz 157 2.547715 6 C py Vector 385 Occ=0.000000D+00 E= 4.096922D+00 MO Center= -2.1D-01, -1.1D+00, 4.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.667874 5 C s 242 -3.606254 9 O s 447 3.529057 17 H s 217 -2.395738 8 C s 145 -2.375602 5 C dzz 122 -2.279806 5 C s 130 1.831814 5 C s 162 -1.795185 6 C pz 131 -1.738814 5 C px 229 1.734883 8 C dxz Vector 386 Occ=0.000000D+00 E= 4.099466D+00 MO Center= 1.6D-01, 3.1D-02, 1.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.432470 11 C s 213 -4.489048 8 C s 113 -3.202325 4 C dxz 325 2.570021 12 C s 329 -2.571682 12 C s 447 -2.426793 17 H s 126 2.364383 5 C s 97 -2.352062 4 C s 296 -2.152402 11 C s 350 -2.043543 13 H s Vector 387 Occ=0.000000D+00 E= 4.126233D+00 MO Center= -4.2D-01, -2.1D+00, -1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.167367 6 C s 329 -2.468883 12 C s 213 -1.741138 8 C s 325 1.566808 12 C s 350 -1.363646 13 H s 346 1.255334 12 C dyy 127 1.139662 5 C px 242 1.103107 9 O s 132 -1.078050 5 C py 141 1.070310 5 C dxy Vector 388 Occ=0.000000D+00 E= 4.136338D+00 MO Center= -4.9D-01, -1.5D+00, -4.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.694712 6 C s 329 4.810329 12 C s 126 -4.045549 5 C s 213 -3.622327 8 C s 219 1.901687 8 C py 325 -1.907677 12 C s 346 -1.908774 12 C dyy 157 1.865821 6 C py 97 -1.846174 4 C s 184 -1.662831 7 O s Vector 389 Occ=0.000000D+00 E= 4.153469D+00 MO Center= -1.9D-01, -1.2D+00, -1.0D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 9.747690 12 C s 300 -5.548900 11 C s 97 -5.393796 4 C s 325 -3.080345 12 C s 346 -2.522242 12 C dyy 350 2.140785 13 H s 100 2.085352 4 C pz 331 -1.900370 12 C py 220 1.812111 8 C pz 307 -1.476931 11 C pz Vector 390 Occ=0.000000D+00 E= 4.181741D+00 MO Center= -5.2D-01, -1.5D+00, 5.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.163384 5 C s 155 -3.315285 6 C s 156 -2.740079 6 C px 127 -2.047066 5 C px 129 -1.931917 5 C pz 220 1.558311 8 C pz 39 -1.411150 2 N s 300 -1.371062 11 C s 157 -1.302113 6 C py 217 1.253705 8 C s Vector 391 Occ=0.000000D+00 E= 4.191628D+00 MO Center= -5.1D-01, -1.5D+00, -5.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 7.251117 8 C s 300 -7.154758 11 C s 329 4.917041 12 C s 97 -3.250385 4 C s 271 2.786166 10 C s 246 -2.281503 9 O s 303 -1.975979 11 C pz 331 -1.587130 12 C py 156 -1.556647 6 C px 372 -1.381783 14 N s Vector 392 Occ=0.000000D+00 E= 4.226975D+00 MO Center= -1.5D-01, -2.4D-01, 9.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.755826 4 C s 155 -6.363436 6 C s 126 -3.862823 5 C s 300 3.758748 11 C s 151 3.185163 6 C s 329 -3.185509 12 C s 350 2.898518 13 H s 128 -2.179679 5 C py 213 2.039480 8 C s 346 -2.028729 12 C dyy Vector 393 Occ=0.000000D+00 E= 4.229981D+00 MO Center= -8.5D-01, -1.4D+00, 1.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 11.061924 6 C s 213 -8.734074 8 C s 300 7.852146 11 C s 329 -7.105775 12 C s 97 4.624495 4 C s 126 -4.522167 5 C s 156 3.538383 6 C px 215 -3.450520 8 C py 242 -3.194035 9 O s 303 3.159124 11 C pz Vector 394 Occ=0.000000D+00 E= 4.237441D+00 MO Center= -4.5D-01, -4.1D-01, 1.1D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -6.940883 6 C s 126 6.493565 5 C s 97 -5.577724 4 C s 329 5.358176 12 C s 151 2.414372 6 C s 325 -2.045296 12 C s 157 -1.916828 6 C py 213 1.906486 8 C s 346 -1.896051 12 C dyy 350 1.904427 13 H s Vector 395 Occ=0.000000D+00 E= 4.268294D+00 MO Center= -1.5D-01, -3.3D-01, -3.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 6.090133 11 C s 97 -3.790045 4 C s 332 2.968216 12 C pz 296 -2.463805 11 C s 99 -2.411835 4 C py 100 2.171011 4 C pz 317 -1.773445 11 C dyy 330 1.638537 12 C px 127 -1.450264 5 C px 155 -1.356502 6 C s Vector 396 Occ=0.000000D+00 E= 4.300545D+00 MO Center= -7.1D-01, -4.1D-01, 1.4D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.239211 6 C s 213 -3.774959 8 C s 157 3.350104 6 C py 126 -2.912688 5 C s 300 2.708188 11 C s 329 -2.384659 12 C s 156 2.301965 6 C px 151 -2.285825 6 C s 350 2.134309 13 H s 97 2.088971 4 C s Vector 397 Occ=0.000000D+00 E= 4.331219D+00 MO Center= -7.6D-01, -6.2D-01, 1.1D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 3.250398 6 C py 329 3.159370 12 C s 457 2.991630 18 H s 350 2.804579 13 H s 184 -2.753071 7 O s 155 2.697365 6 C s 300 -2.603152 11 C s 115 2.288058 4 C dyz 346 -2.232553 12 C dyy 161 2.109669 6 C py Vector 398 Occ=0.000000D+00 E= 4.370114D+00 MO Center= -1.0D-01, -5.2D-02, 2.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.266758 4 C s 155 -6.219489 6 C s 216 3.389575 8 C pz 302 -3.203913 11 C py 115 3.108927 4 C dyz 332 -2.073131 12 C pz 93 -1.869182 4 C s 157 -1.859492 6 C py 215 -1.854786 8 C py 114 -1.798590 4 C dyy Vector 399 Occ=0.000000D+00 E= 4.406331D+00 MO Center= 6.5D-01, 4.2D-01, 9.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.052354 6 C s 213 -4.979623 8 C s 300 3.526715 11 C s 231 -3.482528 8 C dyz 345 3.409322 12 C dxz 126 -3.340907 5 C s 315 -3.281293 11 C dxy 329 -3.274310 12 C s 115 3.045758 4 C dyz 317 -2.934843 11 C dyy Vector 400 Occ=0.000000D+00 E= 4.427697D+00 MO Center= -2.5D-01, 2.3D-01, -8.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -4.012136 8 C s 97 3.779210 4 C s 302 -3.289433 11 C py 332 -3.046581 12 C pz 231 -2.965056 8 C dyz 155 2.804145 6 C s 318 -2.492204 11 C dyz 115 2.334712 4 C dyz 151 -2.224587 6 C s 325 2.073573 12 C s Vector 401 Occ=0.000000D+00 E= 4.454509D+00 MO Center= -2.0D-01, -1.1D+00, -8.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.893627 5 C s 99 2.857088 4 C py 332 -2.346836 12 C pz 100 -2.309193 4 C pz 302 -2.173715 11 C py 217 -2.133963 8 C s 128 1.993750 5 C py 155 -1.792855 6 C s 131 -1.755219 5 C px 271 1.716066 10 C s Vector 402 Occ=0.000000D+00 E= 4.478131D+00 MO Center= 2.1D-01, -5.6D-01, -2.5D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 332 -3.951245 12 C pz 99 3.806994 4 C py 302 -3.750185 11 C py 216 2.975073 8 C pz 275 2.719340 10 C s 301 -2.710676 11 C px 330 -2.716616 12 C px 231 2.657562 8 C dyz 100 -2.505248 4 C pz 128 2.440792 5 C py Vector 403 Occ=0.000000D+00 E= 4.540812D+00 MO Center= -3.2D-02, -5.2D-01, 4.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.479551 5 C s 213 -3.400197 8 C s 144 -2.639763 5 C dyz 447 -2.340523 17 H s 231 -1.982083 8 C dyz 39 -1.960758 2 N s 98 1.740163 4 C px 229 -1.591093 8 C dxz 141 -1.556031 5 C dxy 115 -1.462704 4 C dyz Vector 404 Occ=0.000000D+00 E= 4.682889D+00 MO Center= 5.0D-01, 4.6D-01, 4.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 350 5.996542 13 H s 329 -4.451659 12 C s 346 -4.037894 12 C dyy 344 -3.403602 12 C dxy 347 2.512746 12 C dyz 216 -2.206069 8 C pz 319 2.193357 11 C dzz 357 -2.192874 13 H py 126 2.150380 5 C s 303 2.105348 11 C pz Vector 405 Occ=0.000000D+00 E= 4.715525D+00 MO Center= -1.8D-01, 3.9D-01, -8.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 2.369023 14 N s 325 1.981023 12 C s 319 -1.535661 11 C dzz 348 1.450708 12 C dzz 447 -1.444314 17 H s 161 -1.395433 6 C py 317 -1.390387 11 C dyy 126 1.337955 5 C s 242 -1.340802 9 O s 300 -1.332186 11 C s Vector 406 Occ=0.000000D+00 E= 4.750098D+00 MO Center= 8.5D-01, 6.7D-01, 6.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.185647 2 N s 368 -2.224948 14 N s 447 -1.694383 17 H s 319 1.670519 11 C dzz 113 -1.585089 4 C dxz 318 -1.424438 11 C dyz 122 1.369679 5 C s 142 1.282994 5 C dxz 213 1.161379 8 C s 116 -1.132025 4 C dzz Vector 407 Occ=0.000000D+00 E= 4.821432D+00 MO Center= 1.9D+00, 1.0D+00, 2.0D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.020359 2 N dxy 114 -0.988187 4 C dyy 54 -0.966816 2 N dxy 155 -0.946343 6 C s 55 0.939654 2 N dxz 49 -0.863424 2 N dxz 348 0.817926 12 C dzz 39 0.725741 2 N s 329 0.720576 12 C s 50 -0.682751 2 N dyy Vector 408 Occ=0.000000D+00 E= 4.844567D+00 MO Center= 1.9D+00, 1.0D+00, 1.9D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -0.995710 2 N dyz 47 0.976009 2 N dxx 350 0.948313 13 H s 53 -0.933232 2 N dxx 155 0.881962 6 C s 57 0.861094 2 N dyz 97 -0.865109 4 C s 300 -0.848619 11 C s 329 0.822385 12 C s 331 -0.722285 12 C py Vector 409 Occ=0.000000D+00 E= 4.871812D+00 MO Center= -3.6D-01, 7.4D-01, -1.7D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 4.629626 14 N s 213 -3.539799 8 C s 329 -3.217459 12 C s 303 3.162453 11 C pz 155 2.592450 6 C s 302 -2.235454 11 C py 332 -2.067041 12 C pz 300 1.951175 11 C s 97 1.682433 4 C s 377 1.624847 14 N dxy Vector 410 Occ=0.000000D+00 E= 4.901252D+00 MO Center= -4.4D-01, 7.9D-01, -1.8D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 5.512681 12 C s 301 -1.882300 11 C px 97 -1.866373 4 C s 331 -1.848520 12 C py 302 -1.744462 11 C py 378 -1.660720 14 N dxz 100 1.600924 4 C pz 213 -1.537548 8 C s 384 1.507457 14 N dxz 39 -1.482215 2 N s Vector 411 Occ=0.000000D+00 E= 4.907779D+00 MO Center= 1.6D-01, -1.6D-01, 5.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -2.969164 5 C s 39 2.922686 2 N s 155 2.611134 6 C s 97 -2.044234 4 C s 329 -1.876810 12 C s 350 1.805939 13 H s 213 -1.652797 8 C s 99 -1.383356 4 C py 346 -1.267894 12 C dyy 161 1.179036 6 C py Vector 412 Occ=0.000000D+00 E= 5.001630D+00 MO Center= 2.0D+00, 1.2D+00, 1.8D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 1.471319 12 C s 307 -1.040904 11 C pz 162 0.904113 6 C pz 220 0.895748 8 C pz 155 -0.850833 6 C s 65 0.832233 3 O px 217 0.763028 8 C s 7 -0.747096 1 O px 97 -0.722303 4 C s 130 -0.720610 5 C s Vector 413 Occ=0.000000D+00 E= 5.005094D+00 MO Center= -2.5D-01, -3.2D-01, -1.4D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 1.903234 16 O s 374 1.534167 14 N py 368 -1.485569 14 N s 401 -1.465989 15 O s 213 1.437234 8 C s 219 1.205964 8 C py 271 -1.180320 10 C s 335 1.128453 12 C py 298 -0.997058 11 C py 375 0.994320 14 N pz Vector 414 Occ=0.000000D+00 E= 5.009221D+00 MO Center= 1.3D+00, 6.4D-01, 1.1D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 2.288614 5 C px 329 -1.880471 12 C s 217 1.626784 8 C s 162 1.493538 6 C pz 103 1.444018 4 C py 220 1.236770 8 C pz 101 -1.136568 4 C s 219 -1.098628 8 C py 130 -1.080818 5 C s 335 -1.077269 12 C py Vector 415 Occ=0.000000D+00 E= 5.012310D+00 MO Center= 1.4D+00, 1.2D+00, 9.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 1.583628 15 O s 133 -1.411573 5 C pz 131 -1.333864 5 C px 374 -1.324326 14 N py 306 1.088496 11 C py 329 1.048374 12 C s 220 -1.004502 8 C pz 217 -0.925456 8 C s 372 -0.904531 14 N s 213 0.868313 8 C s Vector 416 Occ=0.000000D+00 E= 5.031324D+00 MO Center= -5.2D-01, 1.1D+00, -2.3D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 3.669273 14 N s 307 3.347653 11 C pz 430 -1.925997 16 O s 368 -1.880260 14 N s 220 -1.529784 8 C pz 336 -1.487345 12 C pz 97 -1.355355 4 C s 104 1.268699 4 C pz 303 -1.178146 11 C pz 394 -1.147670 15 O px Vector 417 Occ=0.000000D+00 E= 5.043294D+00 MO Center= -8.3D-02, 7.3D-01, -1.3D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 302 2.192426 11 C py 215 1.752912 8 C py 332 1.345402 12 C pz 246 1.166991 9 O s 301 1.075866 11 C px 374 1.067533 14 N py 219 1.045399 8 C py 242 1.034351 9 O s 14 -0.999820 1 O s 72 0.998268 3 O s Vector 418 Occ=0.000000D+00 E= 5.062277D+00 MO Center= -2.8D-01, -1.6D+00, -1.4D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 2.332307 8 C pz 131 1.738016 5 C px 132 1.667482 5 C py 213 1.664034 8 C s 160 1.447263 6 C px 217 1.390539 8 C s 101 -1.320958 4 C s 162 1.297037 6 C pz 72 -1.270515 3 O s 130 -1.242297 5 C s Vector 419 Occ=0.000000D+00 E= 5.070025D+00 MO Center= 3.8D-01, 4.4D-01, -6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -3.014240 3 O s 14 2.875727 1 O s 45 2.606633 2 N py 46 -2.268258 2 N pz 329 -1.898840 12 C s 336 -1.818243 12 C pz 334 -1.676635 12 C px 401 1.608171 15 O s 368 1.545773 14 N s 132 1.515284 5 C py Vector 420 Occ=0.000000D+00 E= 5.072779D+00 MO Center= -3.6D-01, -7.8D-01, -1.5D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 2.170531 14 N s 303 1.624898 11 C pz 401 1.630514 15 O s 155 -1.588381 6 C s 372 -1.451758 14 N s 318 1.260113 11 C dyz 217 -1.153729 8 C s 374 -1.147790 14 N py 220 -1.044642 8 C pz 271 1.021713 10 C s Vector 421 Occ=0.000000D+00 E= 5.101944D+00 MO Center= 4.9D-01, 6.1D-01, -1.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -2.140363 6 C s 72 2.075257 3 O s 43 -1.731961 2 N s 45 -1.632933 2 N py 327 1.442864 12 C py 307 -1.022283 11 C pz 215 -0.998751 8 C py 103 0.967624 4 C py 102 0.933858 4 C px 372 -0.910656 14 N s Vector 422 Occ=0.000000D+00 E= 5.112772D+00 MO Center= 1.7D+00, 7.9D-01, 1.6D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.622879 2 N s 14 -2.319357 1 O s 72 -1.925576 3 O s 217 -1.835703 8 C s 113 1.680312 4 C dxz 103 -1.642752 4 C py 115 1.624685 4 C dyz 39 -1.442653 2 N s 44 1.429987 2 N px 447 1.436068 17 H s Vector 423 Occ=0.000000D+00 E= 5.133939D+00 MO Center= 1.2D-01, -1.8D-01, 3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 2.467071 14 N s 213 2.248589 8 C s 368 -1.897192 14 N s 300 -1.810279 11 C s 95 1.658876 4 C py 112 -1.522612 4 C dxy 155 1.476626 6 C s 115 -1.440572 4 C dyz 96 -1.332952 4 C pz 144 -1.311057 5 C dyz Vector 424 Occ=0.000000D+00 E= 5.162315D+00 MO Center= -3.0D-01, -2.9D-01, -5.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 4.124555 14 N s 368 -2.771222 14 N s 430 -2.311207 16 O s 302 2.171451 11 C py 242 2.126774 9 O s 319 1.936412 11 C dzz 303 -1.901454 11 C pz 39 -1.873181 2 N s 350 1.866898 13 H s 346 -1.745792 12 C dyy Vector 425 Occ=0.000000D+00 E= 5.178273D+00 MO Center= -1.9D+00, -8.1D-01, 1.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 3.730634 6 C pz 219 -3.660428 8 C py 217 2.490871 8 C s 131 2.340434 5 C px 132 2.120361 5 C py 372 -1.704322 14 N s 307 -1.683459 11 C pz 160 1.651027 6 C px 130 -1.561466 5 C s 104 -1.488904 4 C pz Vector 426 Occ=0.000000D+00 E= 5.254269D+00 MO Center= 2.5D-01, 4.8D-02, 4.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.862199 2 N s 372 -3.571223 14 N s 368 3.306568 14 N s 126 -2.387564 5 C s 115 2.190962 4 C dyz 114 -2.171083 4 C dyy 315 -2.087406 11 C dxy 329 -2.091899 12 C s 317 -2.058771 11 C dyy 124 2.024936 5 C py Vector 427 Occ=0.000000D+00 E= 5.290451D+00 MO Center= -4.9D-02, -4.3D-02, -3.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.595047 2 N s 368 -4.269358 14 N s 372 3.477189 14 N s 216 2.861030 8 C pz 155 -2.740174 6 C s 97 2.529743 4 C s 98 -2.378041 4 C px 126 -2.276356 5 C s 93 -2.251477 4 C s 43 -2.165412 2 N s Vector 428 Occ=0.000000D+00 E= 5.331241D+00 MO Center= -2.9D-01, -1.0D-01, -3.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.797547 2 N s 155 4.040013 6 C s 302 3.852231 11 C py 368 -3.422837 14 N s 300 -3.220239 11 C s 215 2.905492 8 C py 126 -2.632459 5 C s 318 2.302460 11 C dyz 332 2.242168 12 C pz 213 2.153599 8 C s Vector 429 Occ=0.000000D+00 E= 5.396743D+00 MO Center= -3.3D-01, 6.3D-01, -1.4D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 318 3.340502 11 C dyz 386 2.342720 14 N dyz 215 1.903889 8 C py 316 1.762216 11 C dxz 387 1.417750 14 N dzz 385 -1.392459 14 N dyy 302 1.373967 11 C py 112 1.338575 4 C dxy 242 1.308588 9 O s 246 1.249432 9 O s Vector 430 Occ=0.000000D+00 E= 5.460708D+00 MO Center= -4.8D-01, 8.9D-01, -2.2D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 4.270688 14 N s 303 3.243220 11 C pz 213 -2.905479 8 C s 386 -2.853861 14 N dyz 371 2.831467 14 N pz 300 2.534709 11 C s 302 -2.173474 11 C py 296 -1.994974 11 C s 329 -1.641637 12 C s 385 -1.558150 14 N dyy Vector 431 Occ=0.000000D+00 E= 5.501111D+00 MO Center= -1.1D+00, -1.7D+00, -1.3D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 2.401937 11 C s 329 -2.045193 12 C s 246 -1.666005 9 O s 97 1.602388 4 C s 271 1.586496 10 C s 213 -1.578445 8 C s 239 1.496817 9 O px 231 -1.228010 8 C dyz 155 1.173833 6 C s 216 -1.046336 8 C pz Vector 432 Occ=0.000000D+00 E= 5.516806D+00 MO Center= 9.8D-01, 5.1D-01, 1.6D+00, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 2.673391 2 N dyz 155 2.597369 6 C s 115 -2.567105 4 C dyz 40 -1.716353 2 N px 100 -1.502488 4 C pz 98 -1.457441 4 C px 126 -1.355539 5 C s 55 1.328090 2 N dxz 97 1.304972 4 C s 42 -1.282149 2 N pz Vector 433 Occ=0.000000D+00 E= 5.548216D+00 MO Center= -9.7D-01, -4.9D-01, 1.4D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.425863 6 C s 213 -2.833555 8 C s 115 2.002416 4 C dyz 97 -1.846767 4 C s 151 -1.834768 6 C s 98 1.794335 4 C px 329 1.786935 12 C s 184 -1.728135 7 O s 271 1.510372 10 C s 57 -1.482638 2 N dyz Vector 434 Occ=0.000000D+00 E= 5.587452D+00 MO Center= 1.5D+00, 9.7D-01, 1.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.064171 4 C dxy 113 -3.013835 4 C dxz 54 2.757880 2 N dxy 126 2.605245 5 C s 325 2.549179 12 C s 346 2.351533 12 C dyy 116 -2.163005 4 C dzz 122 -2.019446 5 C s 55 -2.004756 2 N dxz 114 1.919551 4 C dyy Vector 435 Occ=0.000000D+00 E= 5.923721D+00 MO Center= -1.3D+00, -1.4D+00, -1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 4.562496 11 C s 231 -2.530967 8 C dyz 303 2.540347 11 C pz 329 -2.470686 12 C s 242 -2.428416 9 O s 213 -2.334764 8 C s 216 -1.999071 8 C pz 214 -1.742833 8 C px 229 -1.661526 8 C dxz 368 1.630598 14 N s Vector 436 Occ=0.000000D+00 E= 5.983413D+00 MO Center= -2.0D+00, -6.4D-01, 1.6D+00, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.660719 6 C s 157 2.254720 6 C py 182 2.024898 7 O py 467 -1.886144 19 H s 151 -1.764635 6 C s 172 -1.608882 6 C dyy 201 1.537838 7 O dyy 213 -1.320929 8 C s 126 -1.265648 5 C s 216 -1.263305 8 C pz Vector 437 Occ=0.000000D+00 E= 6.203465D+00 MO Center= -5.8D-01, 1.0D+00, -2.4D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 2.750192 14 N s 364 -1.825597 14 N s 385 -1.777866 14 N dyy 372 -1.480194 14 N s 395 -1.465894 15 O py 155 -1.319451 6 C s 317 1.294154 11 C dyy 425 1.205072 16 O pz 367 1.198265 14 N pz 329 1.147537 12 C s Vector 438 Occ=0.000000D+00 E= 6.265797D+00 MO Center= 2.1D+00, 1.1D+00, 2.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 2.516029 4 C dyz 39 -2.087120 2 N s 57 -1.858087 2 N dyz 35 1.599317 2 N s 56 1.586576 2 N dyy 114 -1.559262 4 C dyy 43 1.537904 2 N s 122 1.386710 5 C s 66 1.365464 3 O py 325 1.299559 12 C s Vector 439 Occ=0.000000D+00 E= 6.377715D+00 MO Center= -1.7D-01, 1.1D+00, -1.8D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 366 2.080277 14 N py 386 -1.393197 14 N dyz 395 1.355327 15 O py 401 -1.294626 15 O s 444 1.247071 16 O dyz 430 1.204573 16 O s 370 1.186083 14 N py 414 -1.165219 15 O dyy 425 1.110344 16 O pz 367 0.982024 14 N pz Vector 440 Occ=0.000000D+00 E= 6.388685D+00 MO Center= 1.8D+00, 1.2D+00, 1.6D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.823576 2 N py 38 -1.417437 2 N pz 72 -1.395218 3 O s 14 1.314362 1 O s 41 1.302616 2 N py 99 -1.298550 4 C py 100 1.298905 4 C pz 66 1.278945 3 O py 329 1.279298 12 C s 54 1.178303 2 N dxy Vector 441 Occ=0.000000D+00 E= 6.714696D+00 MO Center= 2.4D+00, 1.3D+00, 2.4D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.683941 1 O dyz 81 -0.641797 3 O dzz 18 -0.530597 1 O dxx 21 0.513070 1 O dyy 76 0.510838 3 O dxx 77 -0.510476 3 O dxy 19 -0.475338 1 O dxy 20 0.421810 1 O dxz 329 -0.358927 12 C s 78 0.339462 3 O dxz Vector 442 Occ=0.000000D+00 E= 6.732935D+00 MO Center= 2.3D+00, 1.3D+00, 2.3D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.944812 5 C s 155 -0.736670 6 C s 22 -0.704636 1 O dyz 76 0.658143 3 O dxx 219 0.657578 8 C py 18 0.639555 1 O dxx 81 -0.566089 3 O dzz 80 -0.553660 3 O dyz 161 -0.517477 6 C py 374 0.475622 14 N py Vector 443 Occ=0.000000D+00 E= 6.738805D+00 MO Center= -6.0D-01, 1.3D+00, -2.5D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 1.298590 15 O dxz 435 1.138244 16 O dxy 368 1.036097 14 N s 329 -0.913045 12 C s 213 -0.881299 8 C s 97 0.802751 4 C s 332 -0.798670 12 C pz 155 0.742629 6 C s 303 0.690708 11 C pz 413 -0.649098 15 O dxz Vector 444 Occ=0.000000D+00 E= 6.776545D+00 MO Center= -6.2D-01, 9.3D-01, -2.7D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 302 1.650566 11 C py 213 1.186342 8 C s 435 1.123281 16 O dxy 407 -0.999572 15 O dxz 332 0.969792 12 C pz 220 -0.955069 8 C pz 436 -0.947935 16 O dxz 246 0.900495 9 O s 301 0.783912 11 C px 216 -0.726346 8 C pz Vector 445 Occ=0.000000D+00 E= 6.807984D+00 MO Center= 6.5D-01, 1.4D+00, -6.9D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.276685 4 C s 43 -1.953777 2 N s 372 -1.590795 14 N s 155 1.491269 6 C s 19 0.961171 1 O dxy 329 -0.832921 12 C s 302 0.818163 11 C py 368 -0.782977 14 N s 371 -0.719647 14 N pz 102 0.712830 4 C px Vector 446 Occ=0.000000D+00 E= 6.813582D+00 MO Center= 1.3D+00, 1.7D+00, 4.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.883198 2 N s 155 -1.619826 6 C s 213 1.470842 8 C s 78 -1.280534 3 O dxz 98 -1.040827 4 C px 100 -1.041828 4 C pz 300 -0.992922 11 C s 39 0.868077 2 N s 303 -0.801101 11 C pz 332 -0.754427 12 C pz Vector 447 Occ=0.000000D+00 E= 6.825437D+00 MO Center= 2.0D-02, 5.2D-01, -1.7D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 2.489514 14 N s 271 -1.309476 10 C s 303 1.074130 11 C pz 307 1.079025 11 C pz 100 0.972808 4 C pz 438 0.874840 16 O dyz 155 -0.860322 6 C s 368 0.854666 14 N s 41 0.739838 2 N py 434 0.720203 16 O dxx Vector 448 Occ=0.000000D+00 E= 6.849127D+00 MO Center= 1.4D+00, 1.1D+00, 6.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 4.495988 12 C s 300 -2.395706 11 C s 303 -1.856637 11 C pz 100 1.733016 4 C pz 331 -1.577366 12 C py 97 -1.509646 4 C s 126 -1.329351 5 C s 41 1.319227 2 N py 99 -1.280137 4 C py 155 1.183068 6 C s Vector 449 Occ=0.000000D+00 E= 6.906845D+00 MO Center= 2.4D+00, 1.3D+00, 2.4D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 -0.739911 12 C s 23 0.678632 1 O dzz 80 -0.636738 3 O dyz 19 0.614977 1 O dxy 77 0.571940 3 O dxy 300 0.572141 11 C s 79 -0.540719 3 O dyy 97 0.513577 4 C s 213 -0.500643 8 C s 29 -0.486543 1 O dzz Vector 450 Occ=0.000000D+00 E= 6.923196D+00 MO Center= -6.8D-01, 1.1D+00, -2.5D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.251454 11 C s 406 1.256981 15 O dxy 436 1.216623 16 O dxz 412 -0.929332 15 O dxy 442 -0.873525 16 O dxz 155 -0.818212 6 C s 383 -0.736390 14 N dxy 315 0.701423 11 C dxy 368 -0.612747 14 N s 97 -0.599479 4 C s Vector 451 Occ=0.000000D+00 E= 6.943961D+00 MO Center= 1.7D+00, 1.1D+00, 2.0D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.697342 1 O dxy 77 -0.653412 3 O dxy 196 0.576373 7 O dyz 23 0.562407 1 O dzz 78 0.556685 3 O dxz 97 -0.539204 4 C s 100 0.527472 4 C pz 79 0.503578 3 O dyy 20 -0.484354 1 O dxz 303 0.486196 11 C pz Vector 452 Occ=0.000000D+00 E= 6.952319D+00 MO Center= -1.3D+00, -3.2D-01, 1.5D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.543002 7 O dyz 155 1.152491 6 C s 213 -1.062018 8 C s 202 -0.961212 7 O dyz 126 0.823420 5 C s 329 -0.748159 12 C s 193 0.690220 7 O dxy 372 0.682622 14 N s 216 -0.672345 8 C pz 300 0.617918 11 C s Vector 453 Occ=0.000000D+00 E= 6.971402D+00 MO Center= -7.0D-01, 8.9D-01, -2.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.799261 8 C s 302 2.443814 11 C py 329 -2.379644 12 C s 301 1.528281 11 C px 215 1.309079 8 C py 406 1.218569 15 O dxy 436 -0.930169 16 O dxz 435 -0.888360 16 O dxy 216 -0.858727 8 C pz 412 -0.847465 15 O dxy Vector 454 Occ=0.000000D+00 E= 7.022256D+00 MO Center= -1.3D+00, -7.6D-01, -1.3D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 1.635847 12 C s 246 -1.021259 9 O s 300 -0.917995 11 C s 252 -0.905793 9 O dxz 302 -0.885600 11 C py 301 -0.775783 11 C px 126 -0.761544 5 C s 220 -0.659601 8 C pz 271 0.642780 10 C s 215 -0.637290 8 C py Vector 455 Occ=0.000000D+00 E= 7.034886D+00 MO Center= -1.2D+00, -6.9D-01, -7.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 1.043374 9 O dxz 242 -1.018442 9 O s 220 0.981986 8 C pz 246 -0.900040 9 O s 251 -0.827729 9 O dxy 258 -0.756401 9 O dxz 409 0.733977 15 O dyz 271 0.604193 10 C s 231 0.586437 8 C dyz 257 0.558642 9 O dxy Vector 456 Occ=0.000000D+00 E= 7.041026D+00 MO Center= 1.5D+00, 1.1D+00, 1.3D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 1.436742 11 C s 213 -1.297715 8 C s 80 0.993089 3 O dyz 41 0.871870 2 N py 22 -0.826207 1 O dyz 86 -0.684959 3 O dyz 42 -0.632068 2 N pz 409 0.624217 15 O dyz 155 -0.579539 6 C s 28 0.571420 1 O dyz Vector 457 Occ=0.000000D+00 E= 7.052140D+00 MO Center= -6.4D-01, 1.8D-01, -2.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 1.703964 8 C s 329 -1.568659 12 C s 97 1.293316 4 C s 302 1.283847 11 C py 126 -1.154700 5 C s 301 1.086040 11 C px 242 -1.035015 9 O s 409 -0.794223 15 O dyz 99 -0.701917 4 C py 246 -0.696806 9 O s Vector 458 Occ=0.000000D+00 E= 7.098108D+00 MO Center= -1.6D+00, -1.2D+00, -4.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.726779 5 C s 213 -2.402028 8 C s 300 2.349461 11 C s 242 -2.096913 9 O s 97 -1.930062 4 C s 215 -1.393535 8 C py 231 1.205670 8 C dyz 155 -1.158742 6 C s 209 1.073067 8 C s 128 1.062969 5 C py Vector 459 Occ=0.000000D+00 E= 7.129826D+00 MO Center= -1.5D+00, -4.6D-01, 1.3D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.057585 6 C s 184 1.569038 7 O s 193 -1.339997 7 O dxy 126 -1.122920 5 C s 467 -1.047227 19 H s 213 -1.022109 8 C s 199 1.005394 7 O dxy 186 0.910468 7 O py 97 0.745598 4 C s 194 0.747553 7 O dxz Vector 460 Occ=0.000000D+00 E= 7.154248D+00 MO Center= -8.8D-01, 6.4D-01, -2.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 2.691287 14 N s 303 2.584422 11 C pz 329 -2.316716 12 C s 155 2.189527 6 C s 213 -2.094803 8 C s 371 1.947026 14 N pz 216 -1.643164 8 C pz 409 -1.263049 15 O dyz 415 1.165411 15 O dyz 300 1.126785 11 C s Vector 461 Occ=0.000000D+00 E= 7.188398D+00 MO Center= 1.3D+00, 6.5D-01, 1.7D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.034490 2 N s 98 -2.326734 4 C px 300 2.086443 11 C s 329 -2.093885 12 C s 40 -1.823501 2 N px 100 -1.714990 4 C pz 43 1.598958 2 N s 126 -1.503478 5 C s 99 -1.432504 4 C py 42 -1.359990 2 N pz Vector 462 Occ=0.000000D+00 E= 7.202024D+00 MO Center= -9.4D-01, -1.0D+00, -6.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.808633 6 C s 126 -2.259616 5 C s 39 1.911294 2 N s 216 -1.564528 8 C pz 302 1.535366 11 C py 329 -1.465049 12 C s 318 -1.326207 11 C dyz 43 1.214329 2 N s 98 -1.204377 4 C px 213 1.183519 8 C s Vector 463 Occ=0.000000D+00 E= 7.297075D+00 MO Center= -2.0D+00, -8.6D-01, 1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.033804 7 O s 155 -1.351306 6 C s 126 -1.340332 5 C s 156 1.262020 6 C px 185 1.260724 7 O px 220 -1.245016 8 C pz 194 1.232339 7 O dxz 171 1.167679 6 C dxz 200 -1.119696 7 O dxz 217 -1.096737 8 C s Vector 464 Occ=0.000000D+00 E= 7.346933D+00 MO Center= -1.4D+00, -1.3D+00, -1.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.781791 9 O s 303 -2.158978 11 C pz 426 -1.859815 16 O s 260 1.712552 9 O dyz 215 1.684575 8 C py 254 -1.686664 9 O dyz 371 -1.614169 14 N pz 372 -1.512236 14 N s 216 1.471290 8 C pz 213 1.342922 8 C s Vector 465 Occ=0.000000D+00 E= 7.369606D+00 MO Center= 1.1D+00, 1.0D+00, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.819035 16 O s 68 2.758528 3 O s 43 2.312470 2 N s 10 2.038705 1 O s 370 1.853379 14 N py 397 -1.715655 15 O s 39 -1.492398 2 N s 70 -1.318204 3 O py 35 -1.185135 2 N s 429 1.124426 16 O pz Vector 466 Occ=0.000000D+00 E= 7.375721D+00 MO Center= 4.6D-01, 1.1D+00, -6.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 3.280063 15 O s 426 -3.024538 16 O s 370 -2.643694 14 N py 10 2.160983 1 O s 43 1.876909 2 N s 68 1.715363 3 O s 155 -1.716945 6 C s 329 -1.361426 12 C s 399 -1.360847 15 O py 429 -1.198614 16 O pz Vector 467 Occ=0.000000D+00 E= 7.394675D+00 MO Center= -5.7D-01, 1.0D+00, -2.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 3.543283 15 O s 372 3.400527 14 N s 426 2.204256 16 O s 399 -1.891758 15 O py 300 -1.873879 11 C s 371 1.757192 14 N pz 364 -1.672089 14 N s 303 1.639916 11 C pz 370 -1.464931 14 N py 126 1.429945 5 C s Vector 468 Occ=0.000000D+00 E= 7.421084D+00 MO Center= 2.2D+00, 1.2D+00, 2.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.913895 1 O s 68 -4.844157 3 O s 41 3.948096 2 N py 329 3.531811 12 C s 99 -3.283143 4 C py 126 -3.235410 5 C s 42 -3.171777 2 N pz 100 2.660768 4 C pz 70 1.748521 3 O py 13 -1.634324 1 O pz Vector 469 Occ=0.000000D+00 E= 7.512932D+00 MO Center= -2.1D+00, -8.6D-01, 1.6D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 467 2.053347 19 H s 220 -1.838753 8 C pz 186 -1.730189 7 O py 155 -1.659633 6 C s 188 1.288897 7 O s 201 -1.137129 7 O dyy 195 1.117170 7 O dyy 161 -1.083197 6 C py 307 1.087462 11 C pz 329 -1.076284 12 C s Vector 470 Occ=0.000000D+00 E= 7.583616D+00 MO Center= -1.6D+00, -1.7D+00, -1.3D+00, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.103532 9 O s 155 -2.246515 6 C s 244 2.152311 9 O py 216 2.071130 8 C pz 209 -2.003675 8 C s 245 1.964951 9 O pz 257 1.812913 9 O dxy 271 1.752951 10 C s 303 -1.718826 11 C pz 258 1.555983 9 O dxz Vector 471 Occ=0.000000D+00 E= 8.663508D+00 MO Center= 2.6D-01, 4.0D-01, 2.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 4.321693 12 C s 97 4.029914 4 C s 300 3.659895 11 C s 296 3.218183 11 C s 93 3.109237 4 C s 372 -2.945826 14 N s 43 -2.308375 2 N s 122 2.301977 5 C s 329 2.229189 12 C s 209 2.141323 8 C s Vector 472 Occ=0.000000D+00 E= 8.720184D+00 MO Center= 1.4D-02, -2.1D-01, 3.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.944761 4 C s 296 -3.505652 11 C s 213 -3.408232 8 C s 122 3.201882 5 C s 300 -3.163154 11 C s 93 3.140833 4 C s 209 -3.042492 8 C s 126 2.519244 5 C s 372 2.478031 14 N s 43 -2.394827 2 N s Vector 473 Occ=0.000000D+00 E= 8.816074D+00 MO Center= -4.8D-01, -1.5D+00, -5.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.432415 10 C s 155 4.587157 6 C s 267 3.643910 10 C s 122 2.683484 5 C s 329 -2.247897 12 C s 285 -2.232031 10 C dxx 290 -2.237107 10 C dzz 209 2.209151 8 C s 279 -2.200049 10 C dxx 126 2.185099 5 C s Vector 474 Occ=0.000000D+00 E= 8.852289D+00 MO Center= -5.3D-01, -1.6D+00, -8.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.462985 10 C s 267 3.978647 10 C s 213 -3.248866 8 C s 155 -2.739279 6 C s 122 -2.436463 5 C s 282 -2.330377 10 C dyy 279 -2.318240 10 C dxx 284 -2.328249 10 C dzz 285 -2.323176 10 C dxx 288 -2.290794 10 C dyy Vector 475 Occ=0.000000D+00 E= 8.903301D+00 MO Center= -3.8D-01, -5.9D-01, 7.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.258017 6 C s 151 3.946319 6 C s 329 3.748071 12 C s 213 -3.008219 8 C s 325 3.017765 12 C s 97 -2.872109 4 C s 172 -2.864563 6 C dyy 174 -2.671697 6 C dzz 169 -2.634458 6 C dxx 126 -2.568096 5 C s Vector 476 Occ=0.000000D+00 E= 8.967388D+00 MO Center= -4.7D-02, -2.6D-01, 3.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -6.190443 11 C s 213 5.946963 8 C s 126 -5.300925 5 C s 97 5.241466 4 C s 122 -2.818879 5 C s 296 -2.748959 11 C s 209 2.662649 8 C s 93 2.464158 4 C s 43 -2.241700 2 N s 232 -1.913043 8 C dzz Vector 477 Occ=0.000000D+00 E= 9.042359D+00 MO Center= 1.7D-01, 8.0D-02, 4.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 -6.842234 12 C s 97 6.485760 4 C s 300 5.755537 11 C s 213 -5.286277 8 C s 126 -5.215854 5 C s 155 5.087436 6 C s 325 -2.639361 12 C s 93 2.473745 4 C s 122 -2.059456 5 C s 296 2.067552 11 C s Vector 478 Occ=0.000000D+00 E= 1.269952D+01 MO Center= 1.6D+00, 1.0D+00, 1.4D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.846425 2 N s 35 6.222750 2 N s 47 -2.984817 2 N dxx 50 -2.968068 2 N dyy 52 -2.973675 2 N dzz 368 -2.855928 14 N s 364 -2.656229 14 N s 53 -2.470320 2 N dxx 56 -2.470466 2 N dyy 58 -2.473579 2 N dzz Vector 479 Occ=0.000000D+00 E= 1.271124D+01 MO Center= -1.5D-01, 9.3D-01, -1.5D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 6.820798 14 N s 364 6.196064 14 N s 376 -2.986890 14 N dxx 379 -2.966623 14 N dyy 381 -2.978084 14 N dzz 39 2.938081 2 N s 35 2.639995 2 N s 382 -2.508427 14 N dxx 385 -2.485283 14 N dyy 387 -2.495928 14 N dzz Vector 480 Occ=0.000000D+00 E= 1.778420D+01 MO Center= 2.1D-01, 1.2D+00, -1.2D+00, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 6.020814 14 N s 393 4.605186 15 O s 422 4.433599 16 O s 397 4.392421 15 O s 43 4.147911 2 N s 426 4.150790 16 O s 401 -3.552717 15 O s 430 -3.290913 16 O s 6 2.834983 1 O s 64 2.797721 3 O s Vector 481 Occ=0.000000D+00 E= 1.779518D+01 MO Center= 1.5D+00, 1.4D+00, 9.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.432843 2 N s 64 4.832955 3 O s 68 4.630592 3 O s 372 -4.547474 14 N s 6 4.173995 1 O s 14 -4.070139 1 O s 10 4.038435 1 O s 72 -3.903421 3 O s 104 -3.323544 4 C pz 393 -3.244907 15 O s Vector 482 Occ=0.000000D+00 E= 1.784674D+01 MO Center= -2.0D+00, -9.7D-01, 1.3D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 7.103474 7 O s 184 6.207354 7 O s 188 -3.430605 7 O s 155 -3.167860 6 C s 192 -3.091366 7 O dxx 197 -3.098825 7 O dzz 195 -3.076258 7 O dyy 242 2.771158 9 O s 238 2.650898 9 O s 198 -2.618626 7 O dxx Vector 483 Occ=0.000000D+00 E= 1.791716D+01 MO Center= -1.6D+00, -1.5D+00, -8.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 7.389287 9 O s 238 6.822552 9 O s 246 -3.155129 9 O s 250 -3.069946 9 O dxx 253 -3.058991 9 O dyy 255 -3.058713 9 O dzz 180 -2.809397 7 O s 259 -2.742636 9 O dyy 261 -2.746029 9 O dzz 256 -2.707656 9 O dxx Vector 484 Occ=0.000000D+00 E= 1.799451D+01 MO Center= -6.0D-01, 1.0D+00, -2.7D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.543352 16 O s 401 -6.666679 15 O s 426 -6.303121 16 O s 397 5.544199 15 O s 422 -5.542759 16 O s 374 4.959173 14 N py 393 4.866865 15 O s 434 2.497258 16 O dxx 437 2.497766 16 O dyy 439 2.505720 16 O dzz Vector 485 Occ=0.000000D+00 E= 1.800491D+01 MO Center= 2.3D+00, 1.2D+00, 2.4D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.073738 1 O s 72 -7.341933 3 O s 10 -6.349059 1 O s 68 5.771895 3 O s 6 -5.429420 1 O s 45 4.980133 2 N py 64 4.893122 3 O s 46 -3.903644 2 N pz 18 2.458668 1 O dxx 21 2.455278 1 O dyy Vector 486 Occ=0.000000D+00 E= 3.525835D+01 MO Center= -3.7D-01, -1.1D+00, -6.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.085662 10 C s 155 -5.921755 6 C s 97 -3.073130 4 C s 267 3.052713 10 C s 325 -2.974961 12 C s 263 -2.816020 10 C s 300 -2.796190 11 C s 122 -2.129876 5 C s 285 -2.053889 10 C dxx 290 -2.050637 10 C dzz Vector 487 Occ=0.000000D+00 E= 3.550812D+01 MO Center= -3.7D-01, -1.6D+00, -8.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.774706 10 C s 155 5.511436 6 C s 263 -3.471723 10 C s 267 3.446805 10 C s 300 3.346387 11 C s 97 2.893126 4 C s 122 2.904949 5 C s 290 -2.735843 10 C dzz 285 -2.710928 10 C dxx 288 -2.711137 10 C dyy Vector 488 Occ=0.000000D+00 E= 3.590165D+01 MO Center= -3.3D-02, -6.7D-01, 6.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.668168 5 C s 122 4.431365 5 C s 213 -4.273036 8 C s 118 -3.358800 5 C s 209 -3.046968 8 C s 271 -2.774490 10 C s 205 2.430020 8 C s 372 2.383739 14 N s 145 -2.326372 5 C dzz 140 -2.125024 5 C dxx Vector 489 Occ=0.000000D+00 E= 3.600499D+01 MO Center= -8.2D-03, 2.2D-01, 6.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 5.855233 12 C s 155 3.979478 6 C s 213 -3.786883 8 C s 97 -3.620033 4 C s 300 -3.620391 11 C s 325 3.616084 12 C s 321 -3.093026 12 C s 346 -2.529145 12 C dyy 209 -2.284849 8 C s 296 -2.286735 11 C s Vector 490 Occ=0.000000D+00 E= 3.625748D+01 MO Center= 3.4D-01, 1.7D-01, 6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.605121 4 C s 300 -5.261909 11 C s 126 -4.964547 5 C s 43 -4.110920 2 N s 93 3.808230 4 C s 89 -3.283229 4 C s 155 3.093888 6 C s 296 -2.867120 11 C s 111 -2.577714 4 C dxx 114 -2.404507 4 C dyy Vector 491 Occ=0.000000D+00 E= 3.635415D+01 MO Center= -1.4D-01, -3.7D-01, 8.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.612919 6 C s 97 -5.011011 4 C s 151 4.208117 6 C s 325 -3.684442 12 C s 147 -3.340399 6 C s 93 -2.666178 4 C s 172 -2.483420 6 C dyy 174 -2.246747 6 C dzz 89 2.169425 4 C s 169 -2.138607 6 C dxx Vector 492 Occ=0.000000D+00 E= 3.665448D+01 MO Center= -3.8D-01, -3.6D-01, -1.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.009338 8 C s 300 -7.424888 11 C s 329 4.171600 12 C s 209 3.363876 8 C s 205 -3.026195 8 C s 155 -2.950560 6 C s 296 -2.911226 11 C s 126 2.866802 5 C s 97 -2.850850 4 C s 292 2.567195 11 C s Vector 493 Occ=0.000000D+00 E= 5.094211D+01 MO Center= 1.6D+00, 1.1D+00, 1.4D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.793814 2 N s 35 4.961039 2 N s 31 -4.131021 2 N s 368 -3.174283 14 N s 53 -2.594954 2 N dxx 58 -2.545666 2 N dzz 56 -2.512840 2 N dyy 30 2.431584 2 N s 47 -2.430205 2 N dxx 50 -2.410955 2 N dyy Vector 494 Occ=0.000000D+00 E= 5.108927D+01 MO Center= -1.4D-01, 9.3D-01, -1.5D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 7.831278 14 N s 364 4.969714 14 N s 360 -4.143690 14 N s 39 3.478010 2 N s 382 -2.638282 14 N dxx 387 -2.614013 14 N dzz 385 -2.497031 14 N dyy 376 -2.453049 14 N dxx 359 2.434336 14 N s 379 -2.418382 14 N dyy Vector 495 Occ=0.000000D+00 E= 6.751530D+01 MO Center= 2.9D-02, 1.1D+00, -1.4D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 6.896566 14 N s 397 4.548857 15 O s 426 4.222543 16 O s 43 4.130529 2 N s 401 -3.956904 15 O s 430 -3.610970 16 O s 393 3.250317 15 O s 422 3.090357 16 O s 389 -2.736194 15 O s 418 -2.586457 16 O s Vector 496 Occ=0.000000D+00 E= 6.757204D+01 MO Center= 1.7D+00, 1.5D+00, 1.1D+00, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.532640 2 N s 68 4.973162 3 O s 372 -4.734262 14 N s 72 -4.605008 3 O s 14 -4.309241 1 O s 10 4.061169 1 O s 104 -3.682401 4 C pz 64 3.505597 3 O s 131 3.185112 5 C px 401 3.003187 15 O s Vector 497 Occ=0.000000D+00 E= 6.771772D+01 MO Center= -2.1D+00, -8.5D-01, 1.6D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.606910 7 O s 180 5.196719 7 O s 176 -4.294904 7 O s 188 -4.044765 7 O s 155 -3.381059 6 C s 175 2.666557 7 O s 198 -2.541898 7 O dxx 201 -2.529975 7 O dyy 203 -2.520465 7 O dzz 192 -2.346640 7 O dxx Vector 498 Occ=0.000000D+00 E= 6.820777D+01 MO Center= -9.4D-01, -5.8D-01, -1.2D+00, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.332020 9 O s 401 4.303492 15 O s 430 -4.143134 16 O s 238 4.061913 9 O s 397 -3.579021 15 O s 234 -3.465024 9 O s 374 -3.188870 14 N py 246 -2.908349 9 O s 14 2.869366 1 O s 426 2.621592 16 O s Vector 499 Occ=0.000000D+00 E= 6.834316D+01 MO Center= 7.8D-01, 1.1D+00, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -5.873277 3 O s 430 5.753531 16 O s 14 5.648944 1 O s 401 -5.225744 15 O s 426 -4.704407 16 O s 68 4.489344 3 O s 10 -4.237052 1 O s 397 4.067431 15 O s 374 3.726960 14 N py 45 3.616817 2 N py Vector 500 Occ=0.000000D+00 E= 6.841075D+01 MO Center= 3.8D-01, 7.1D-02, -4.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.896706 1 O s 72 -5.394539 3 O s 242 -4.914617 9 O s 430 -4.899350 16 O s 10 -4.842158 1 O s 45 4.248366 2 N py 426 3.998692 16 O s 68 3.499515 3 O s 46 -3.256063 2 N pz 401 3.218510 15 O s Final MO vectors ---------------- global array: alpha evecs[1:505,1:505], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 -0.00010 -0.00003 0.55266 0.00641 -0.00002 0.00000 2 -0.00006 -0.00002 0.46320 0.00545 -0.00003 0.00000 3 -0.00000 -0.00000 -0.00059 -0.00002 -0.00000 0.00001 4 -0.00000 -0.00000 0.00085 0.00007 -0.00001 -0.00000 5 -0.00000 0.00000 -0.00139 -0.00007 -0.00000 -0.00000 6 0.00010 0.00003 0.02034 0.00079 -0.00009 -0.00005 7 0.00002 -0.00000 0.00043 0.00005 0.00000 -0.00003 8 0.00001 0.00001 -0.00057 -0.00017 0.00002 0.00001 9 0.00001 -0.00003 0.00098 0.00020 0.00000 0.00001 10 -0.00066 0.00007 0.04526 -0.00358 0.00070 0.00040 11 -0.00009 -0.00013 -0.00075 0.00052 -0.00001 0.00002 12 0.00000 0.00010 0.00093 0.00008 -0.00009 0.00012 13 -0.00010 -0.00018 -0.00166 0.00054 -0.00002 -0.00019 14 0.00532 0.00191 -0.05954 0.01351 -0.00223 -0.00025 15 -0.00010 0.00005 0.00457 -0.00188 0.00043 -0.00026 16 0.00044 0.00007 -0.00432 -0.00025 0.00070 -0.00022 17 -0.00060 -0.00009 0.00894 -0.00208 0.00039 0.00024 18 0.00001 0.00001 -0.00713 -0.00002 -0.00001 0.00001 19 0.00000 0.00000 -0.00012 -0.00001 0.00000 -0.00000 20 -0.00000 -0.00001 0.00011 0.00004 0.00001 -0.00001 21 0.00002 0.00000 -0.00711 -0.00001 -0.00001 -0.00001 22 0.00000 0.00000 -0.00019 -0.00005 -0.00000 -0.00000 23 0.00002 0.00000 -0.00700 0.00001 -0.00001 0.00000 24 0.00011 0.00002 -0.01417 0.00032 -0.00009 -0.00005 25 -0.00001 -0.00003 0.00018 0.00003 -0.00001 -0.00001 26 0.00001 0.00005 -0.00023 -0.00022 -0.00003 0.00003 27 0.00010 0.00003 -0.01422 0.00018 -0.00009 0.00002 28 -0.00003 -0.00004 0.00035 0.00037 0.00001 -0.00002 29 0.00011 0.00006 -0.01441 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y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000 1 1 0 0 0.017804 0.008902 0.008902 -0.000000 1 0 1 0 -1.584656 -0.792328 -0.792328 -0.000000 1 0 0 1 -0.705127 -0.352564 -0.352564 0.000000 2 2 0 0 -85.373134 -417.328102 -417.328102 749.283070 2 1 1 0 -9.246215 -220.708325 -220.708325 432.170436 2 1 0 1 -10.460517 -291.243425 -291.243425 572.026332 2 0 2 0 -71.882780 -439.972179 -439.972179 808.061579 2 0 1 1 4.690551 -70.061456 -70.061456 144.813463 2 0 0 2 -90.887323 -752.534636 -752.534636 1414.181949 Task times cpu: 1512.1s wall: 1516.2s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-C7H7N2O6-89724.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 56 is plotted max element 0.23946106684708368 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-C7H7N2O6-89724.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 57 is plotted max element 0.35199512105184155 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: 393 393 8.40e+04 4030 5.46e+04 0 0 1.47e+04 number of processes/call 1.13e+00 2.90e+00 1.03e+00 0.00e+00 0.00e+00 bytes total: 6.65e+08 1.61e+08 3.29e+08 0.00e+00 0.00e+00 1.18e+05 bytes remote: 3.24e+08 1.30e+08 8.48e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 7632792 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 24 51 current total bytes 0 0 maximum total bytes 168936 56722936 maximum total K-bytes 169 56723 maximum total M-bytes 1 57 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 1516.3s wall: 1520.6s # MYMACHINENAME: Eric Bylaska - arrow7.emsl.pnl.gov :MYMACHINENAME