argument 1 = /people/bylaska/Work/SNWC/tifany-136970-perm/tifany-136970.nw ============================== echo of input deck ============================== permanent_dir /people/bylaska/Work/SNWC/tifany-136970-perm scratch_dir /people/bylaska/Work/SNWC/tifany-136970-perm ######################### START NWCHEM INPUT DECK - NWJOB 680802 ######################## # # queue_nwchem_JobId: 61d5cabbeeeebb0171c74b25 # queue_nwchem_restart_count: 0 # #nwchem_input tifany-136970.nw #nwchem_output tifany-136970.out00 #nwchem_done tifany-136970.done # #mformula_off # #transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube # #permdir tifany-136970-perm #deletescratch yes #queuesave no # #machine econstance #cputime 23:00:00 #ncpus 48 #queue regular #account mq_bylaska # ######################### START NWCHEM INPUT DECK - NWJOB 136970 ######################## # # NWChemJobId: 61d546c117c8607e0bbe6d54 # # NWChem Input Generation (tnt_submit5) - The current time is Tue Jan 4 23:20:27 2022 # - adding tag homolumoresubmitjob:64423:homolumoresubmitjob osmiles:O=N(=O)C1=CC(=O)C(=C([C]1C)N(=O)=O)[CH2]:osmiles to input deck. # # - pubchem_synonyms = [''] # # - queue_number = 136970 # - mformula = C8H6N2O5 # - name = /srv/arrows/Projects/Work/homolumo-64423.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = O=N(=O)C1=CC(=O)C(=C([C]1C)N(=O)=O)[CH2] # - csmiles = O=N(=O)C1=CC(=O)C(=C([C]1C)N(=O)=O)[CH2] # - InChI = InChI=1S/C8H6N2O5/c1-4-6(9(12)13)3-7(11)5(2)8(4)10(14)15/h3H,2H2,1H3 # - InChIKey = RKPDARFAOLDIJP-UHFFFAOYSA-N # - pubchem_cid = 0 # - pubchem_smiles = # - pubchem_iupac = # - pubchem_synonym0 = # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = cb # - solvation_type = COSMO # - charge = 0 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - = # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # H H # # __ __ # \__ __/ # \__ __/ # \_. O # | # | # | # | # | | | # | | | # | | | # | # | # O __ N # __ _/ \_ _ # \_ __/ \__ __ \_ # __ \_ __/ _ \__ __/ __ \__ # \__ \_ _/ \__ \_ __/ \___ # \_ _/ \__ \__/ O # \_| \__ | # | | # | | # | | # | | # | | # | | H # | | # | | # | __ |. / # |_ \___ _ / # __/ \_ \__ _/ \_ / # __/ \__ \_ __/ \__ | # __/ \__ __/ \__ / # \_ _/ \_ / # H \__/ \_/___________ H # | | # | | # | | # | | # | | # | | # # # # N H # ___ __ # _/ _/ \___ # _/ \_ # / \_ # O \ O # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C8H6N2O5 charge=0 mult=1" # #vtag= homolumoresubmitjob:64423:homolumoresubmitjob osmiles:O=N(=O)C1=CC(=O)C(=C([C]1C)N(=O)=O)[CH2]:osmiles echo start dft-b3lyp-136970 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz O -0.343234 3.251402 1.501388 N -0.939250 2.443227 0.810023 O -2.119745 2.493214 0.497730 C -0.164509 1.302130 0.262095 C 0.945005 1.607043 -0.426807 C 1.726203 0.552901 -1.079640 O 2.722656 0.809135 -1.730980 C 1.222743 -0.854469 -0.893964 C 0.024719 -1.031597 -0.092574 C -0.689218 -0.041367 0.480701 C -1.903137 -0.272459 1.337068 N -0.420228 -2.430584 0.106266 O 0.229550 -3.112015 0.884572 O -1.389978 -2.802644 -0.534506 C 1.897185 -1.859036 -1.476060 H 2.776564 -1.626595 -2.059044 H 1.604114 -2.893965 -1.382292 H 1.288374 2.625084 -0.529978 H -1.984943 -1.313016 1.636070 H -2.811003 0.006535 0.804670 H -1.858186 0.333582 2.241519 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 1.635000 1.635000 2.096000 2.126000 1.576000 1.576000 1.635000 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-136970.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 54 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-136970.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 55 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 136970 ######################## # queue_name: nwchem :queue_name # label:tifany-136970.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-136970 :label # #submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-136970:submit_dir ######################### END NWCHEM INPUT DECK - NWJOB 680802 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.0.0 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2020 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = node447.local program = /scratch/nwchem date = Sat Jan 8 21:22:34 2022 compiled = Mon_Jun_22_12:12:06_2020 source = /people/bylaska/nwchem-releases/nwchem nwchem branch = 7.0.0 nwchem revision = nwchem_on_git-1792-gb3f97f67f ga revision = 5.7.1 use scalapack = F input = /people/bylaska/Work/SNWC/tifany-136970-perm/tifany-136970.nw prefix = dft-b3lyp-136970. data base = /people/bylaska/Work/SNWC/tifany-136970-perm/dft-b3lyp-136970.db status = startup nproc = 48 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /people/bylaska/Work/SNWC/tifany-136970-perm 0 scratch = /people/bylaska/Work/SNWC/tifany-136970-perm NWChem Input Module ------------------- swnc: cb theory=dft xc=b3lyp formula=C8H6N2O5 charge=0 mult=1 ------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.34922022 3.26295998 1.49457769 2 N 7.0000 -0.94523622 2.45478498 0.80321269 3 O 8.0000 -2.12573122 2.50477198 0.49091969 4 C 6.0000 -0.17049522 1.31368798 0.25528469 5 C 6.0000 0.93901878 1.61860098 -0.43361731 6 C 6.0000 1.72021678 0.56445898 -1.08645031 7 O 8.0000 2.71666978 0.82069298 -1.73779031 8 C 6.0000 1.21675678 -0.84291102 -0.90077431 9 C 6.0000 0.01873278 -1.02003902 -0.09938431 10 C 6.0000 -0.69520422 -0.02980902 0.47389069 11 C 6.0000 -1.90912322 -0.26090102 1.33025769 12 N 7.0000 -0.42621422 -2.41902602 0.09945569 13 O 8.0000 0.22356378 -3.10045702 0.87776169 14 O 8.0000 -1.39596422 -2.79108602 -0.54131631 15 C 6.0000 1.89119878 -1.84747802 -1.48287031 16 H 1.0000 2.77057778 -1.61503702 -2.06585431 17 H 1.0000 1.59812778 -2.88240702 -1.38910231 18 H 1.0000 1.28238778 2.63664198 -0.53678831 19 H 1.0000 -1.99092922 -1.30145802 1.62925969 20 H 1.0000 -2.81698922 0.01809298 0.79785969 21 H 1.0000 -1.86417222 0.34513998 2.23470869 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 986.7897574022 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 -0.0000000000 -0.0000000000 XYZ format geometry ------------------- 21 geometry O -0.34922022 3.26295998 1.49457769 N -0.94523622 2.45478498 0.80321269 O -2.12573122 2.50477198 0.49091969 C -0.17049522 1.31368798 0.25528469 C 0.93901878 1.61860098 -0.43361731 C 1.72021678 0.56445898 -1.08645031 O 2.71666978 0.82069298 -1.73779031 C 1.21675678 -0.84291102 -0.90077431 C 0.01873278 -1.02003902 -0.09938431 C -0.69520422 -0.02980902 0.47389069 C -1.90912322 -0.26090102 1.33025769 N -0.42621422 -2.41902602 0.09945569 O 0.22356378 -3.10045702 0.87776169 O -1.39596422 -2.79108602 -0.54131631 C 1.89119878 -1.84747802 -1.48287031 H 2.77057778 -1.61503702 -2.06585431 H 1.59812778 -2.88240702 -1.38910231 H 1.28238778 2.63664198 -0.53678831 H -1.99092922 -1.30145802 1.62925969 H -2.81698922 0.01809298 0.79785969 H -1.86417222 0.34513998 2.23470869 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 N | 1 O | 2.30389 | 1.21917 3 O | 2 N | 2.30948 | 1.22213 4 C | 2 N | 2.80454 | 1.48410 5 C | 4 C | 2.53433 | 1.34111 6 C | 5 C | 2.76938 | 1.46550 7 O | 6 C | 2.30114 | 1.21771 8 C | 6 C | 2.84630 | 1.50620 9 C | 8 C | 2.74425 | 1.45219 10 C | 4 C | 2.75673 | 1.45880 10 C | 9 C | 2.54861 | 1.34867 11 C | 10 C | 2.84111 | 1.50345 12 N | 9 C | 2.79953 | 1.48145 13 O | 12 N | 2.30850 | 1.22161 14 O | 12 N | 2.30627 | 1.22042 15 C | 8 C | 2.53735 | 1.34271 16 H | 15 C | 2.04161 | 1.08037 17 H | 15 C | 2.04035 | 1.07970 18 H | 5 C | 2.03964 | 1.07933 19 H | 11 C | 2.05177 | 1.08575 20 H | 11 C | 2.05755 | 1.08881 21 H | 11 C | 2.05914 | 1.08965 ------------------------------------------------------------------------------ number of included internuclear distances: 21 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 O | 2 N | 3 O | 126.16 1 O | 2 N | 4 C | 117.64 3 O | 2 N | 4 C | 116.19 2 N | 4 C | 5 C | 116.53 2 N | 4 C | 10 C | 117.71 5 C | 4 C | 10 C | 125.73 4 C | 5 C | 6 C | 120.42 4 C | 5 C | 18 H | 121.79 6 C | 5 C | 18 H | 117.79 5 C | 6 C | 7 O | 121.54 5 C | 6 C | 8 C | 116.04 7 O | 6 C | 8 C | 122.42 6 C | 8 C | 9 C | 117.24 6 C | 8 C | 15 C | 118.54 9 C | 8 C | 15 C | 124.22 8 C | 9 C | 10 C | 125.57 8 C | 9 C | 12 N | 115.91 10 C | 9 C | 12 N | 118.51 4 C | 10 C | 9 C | 114.97 4 C | 10 C | 11 C | 121.15 9 C | 10 C | 11 C | 123.83 10 C | 11 C | 19 H | 111.41 10 C | 11 C | 20 H | 110.81 10 C | 11 C | 21 H | 110.73 19 H | 11 C | 20 H | 108.51 19 H | 11 C | 21 H | 107.91 20 H | 11 C | 21 H | 107.32 9 C | 12 N | 13 O | 116.91 9 C | 12 N | 14 O | 117.13 13 O | 12 N | 14 O | 125.95 8 C | 15 C | 16 H | 118.80 8 C | 15 C | 17 H | 122.90 16 H | 15 C | 17 H | 118.30 ------------------------------------------------------------------------------ number of included internuclear angles: 33 ============================================================================== library name resolved from: .nwchemrc library file name is: < /people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/> 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=C8H6N2O5 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 8.000 1.576 2 7.000 2.126 3 8.000 1.576 4 6.000 1.635 5 6.000 1.635 6 6.000 2.096 7 8.000 1.576 8 6.000 1.635 9 6.000 1.635 10 6.000 1.635 11 6.000 2.096 12 7.000 2.126 13 8.000 1.576 14 8.000 1.576 15 6.000 1.635 16 1.000 1.172 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 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -0.65993053 6.16610028 2.82434229 1.576 2 -1.78623745 4.63887098 1.51785189 2.126 3 -4.01704954 4.73333271 0.92770369 1.576 4 -0.32218925 2.48251032 0.48241810 1.635 5 1.77448819 3.05871234 -0.81941791 1.635 6 3.25073835 1.06667281 -2.05309340 2.096 7 5.13376148 1.55088486 -3.28394752 1.576 8 2.29933690 -1.59287086 -1.70221663 1.635 9 0.03539982 -1.92759424 -0.18780912 1.635 10 -1.31374549 -0.05633088 0.89552354 1.635 11 -3.60771977 -0.49303144 2.51382252 2.096 12 -0.80542809 -4.57129633 0.18794399 2.126 13 0.42247428 -5.85901420 1.65872907 1.576 14 -2.63798987 -5.27438779 -1.02293951 1.576 15 3.57384748 -3.49122722 -2.80221857 1.635 16 5.23563283 -3.05197743 -3.90389859 1.172 17 3.02002359 -5.44695945 -2.62502275 1.172 18 2.42336151 4.98253087 -1.01438283 1.172 19 -3.76231069 -2.45939904 3.07885437 1.172 20 -5.32333774 0.03419078 1.50773618 1.172 21 -3.52277470 0.65221999 4.22298708 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 64, 0 ) 0 2 ( 57, 0 ) 0 3 ( 58, 0 ) 0 4 ( 19, 0 ) 0 5 ( 24, 0 ) 0 6 ( 57, 0 ) 0 7 ( 66, 0 ) 0 8 ( 20, 0 ) 0 9 ( 18, 0 ) 0 10 ( 17, 0 ) 0 11 ( 72, 0 ) 0 12 ( 53, 0 ) 0 13 ( 64, 0 ) 0 14 ( 64, 0 ) 0 15 ( 51, 0 ) 0 16 ( 62, 0 ) 0 17 ( 53, 0 ) 0 18 ( 61, 0 ) 0 19 ( 21, 0 ) 0 20 ( 32, 0 ) 0 21 ( 30, 0 ) 0 number of -cosmo- surface points = 963 molecular surface = 206.508 angstrom**2 molecular volume = 120.774 angstrom**3 G(cav/disp) = 1.893 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 21 No. of electrons : 108 Alpha electrons : 54 Beta electrons : 54 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 495 number of shells: 201 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 19.0 434 N 0.65 49 17.0 434 C 0.70 49 17.0 434 H 0.35 45 18.0 434 Grid pruning is: on Number of quadrature shells: 1005 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 7 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 2.20056E-07 Largest S eigenvalue : 8.93031E-06 !! The overlap matrix has 7 vectors deemed linearly dependent with eigenvalues: 2.20D-07 6.61D-07 1.29D-06 1.64D-06 2.44D-06 7.40D-06 8.93D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -786.85671659 Non-variational initial energy ------------------------------ Total energy = -795.294474 1-e energy = -3035.601604 2-e energy = 1253.517373 HOMO = -0.257140 LUMO = -0.130966 Time after variat. SCF: 11.0 Time prior to 1st pass: 11.1 Grid integrated density: 107.996109327979 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62243886 Stack Space remaining (MW): 62.26 62256004 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -793.2420355343 -1.78D+03 1.12D+02 7.79D+00 21.7 d= 0,ls=0.0,diis 2 -785.1603794074 8.08D+00 5.57D+00 4.61D+01 34.5 Grid integrated density: 108.000115799915 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 3 -788.9363654923 -3.78D+00 5.98D+01 1.59D+01 47.7 d= 0,ls=0.0,diis 4 -792.3748197420 -3.44D+00 3.24D+00 4.56D+00 60.5 d= 0,ls=0.0,diis 5 -791.2596804337 1.12D+00 1.42D+00 1.05D+01 74.1 d= 0,ls=0.0,diis 6 -792.5358669432 -1.28D+00 1.37D+00 3.24D+00 87.7 d= 0,ls=0.0,diis 7 -792.6893686620 -1.54D-01 6.47D+00 2.27D+00 101.2 d= 0,ls=0.0,diis 8 -792.8345256986 -1.45D-01 7.42D+01 1.55D+00 114.8 d= 0,ls=0.0,diis 9 -793.9064401871 -1.07D+00 8.50D-03 1.48D+00 125.3 d= 0,ls=0.0,diis 10 -794.0714429157 -1.65D-01 7.15D-03 1.82D-01 135.8 Resetting Diis d= 0,ls=0.0,diis 11 -794.0837304732 -1.23D-02 1.36D-03 9.69D-02 146.4 d= 0,ls=0.0,diis 12 -794.0938872085 -1.02D-02 4.90D-04 1.18D-02 157.3 d= 0,ls=0.0,diis 13 -794.0886654574 5.22D-03 3.02D-04 6.76D-02 168.0 d= 0,ls=0.0,diis 14 -794.0950293306 -6.36D-03 6.92D-05 2.65D-03 178.7 d= 0,ls=0.0,diis 15 -794.0952677656 -2.38D-04 2.50D-05 2.01D-04 189.4 d= 0,ls=0.0,diis 16 -794.0952841830 -1.64D-05 8.44D-06 4.12D-05 199.8 d= 0,ls=0.0,diis 17 -794.0952882166 -4.03D-06 2.66D-06 3.86D-06 210.5 d= 0,ls=0.0,diis 18 -794.0952885389 -3.22D-07 1.30D-06 5.25D-07 221.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62240006 Stack Space remaining (MW): 62.26 62256004 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -794.1174230339 -2.21D-02 1.69D-03 1.43D-02 234.8 d= 0,ls=0.0,diis 2 -794.1190442779 -1.62D-03 2.06D-04 3.02D-02 248.5 d= 0,ls=0.0,diis 3 -794.1219035021 -2.86D-03 1.13D-04 1.32D-03 262.2 d= 0,ls=0.0,diis 4 -794.1220096311 -1.06D-04 3.81D-05 2.85D-04 275.8 d= 0,ls=0.0,diis 5 -794.1220321092 -2.25D-05 1.52D-05 9.37D-05 289.5 d= 0,ls=0.0,diis 6 -794.1220391957 -7.09D-06 6.77D-06 2.51D-05 302.9 d= 0,ls=0.0,diis 7 -794.1220413112 -2.12D-06 2.32D-06 2.55D-06 316.6 d= 0,ls=0.0,diis 8 -794.1220415225 -2.11D-07 8.10D-07 3.64D-07 330.1 Total DFT energy = -794.122041522474 One electron energy = -3038.123170057929 Coulomb energy = 1360.919842290716 Exchange-Corr. energy = -102.283039626521 Nuclear repulsion energy = 986.789757402205 COSMO energy = -1.425431530945 Numeric. integr. density = 108.000038901000 Total iterative time = 319.1s COSMO solvation results ----------------------- gas phase energy = -794.095288538862 sol phase energy = -794.122041522474 (electrostatic) solvation energy = 0.026752983612 ( 16.79 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.920884D+01 MO Center= -1.4D+00, -2.8D+00, -5.4D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.552650 14 O s 379 0.463235 14 O s 391 -0.048785 14 O s 387 0.044569 14 O s Vector 2 Occ=2.000000D+00 E=-1.920830D+01 MO Center= 2.2D-01, -3.1D+00, 8.8D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.552654 13 O s 350 0.463218 13 O s 362 -0.050797 13 O s 358 0.045266 13 O s Vector 3 Occ=2.000000D+00 E=-1.920801D+01 MO Center= -3.5D-01, 3.3D+00, 1.5D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552653 1 O s 2 0.463280 1 O s 14 -0.047331 1 O s 10 0.043079 1 O s 43 0.025669 2 N s Vector 4 Occ=2.000000D+00 E=-1.920718D+01 MO Center= -2.1D+00, 2.5D+00, 4.9D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552658 3 O s 60 0.463252 3 O s 72 -0.048866 3 O s 68 0.043158 3 O s 43 0.027622 2 N s Vector 5 Occ=2.000000D+00 E=-1.914556D+01 MO Center= 2.7D+00, 8.2D-01, -1.7D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.552681 7 O s 176 0.463280 7 O s 184 0.047935 7 O s Vector 6 Occ=2.000000D+00 E=-1.459591D+01 MO Center= -9.5D-01, 2.5D+00, 8.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559270 2 N s 31 0.457616 2 N s 39 0.050069 2 N s 35 0.025032 2 N s Vector 7 Occ=2.000000D+00 E=-1.459475D+01 MO Center= -4.3D-01, -2.4D+00, 9.9D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.559281 12 N s 321 0.457546 12 N s 329 0.053466 12 N s Vector 8 Occ=2.000000D+00 E=-1.029924D+01 MO Center= 1.7D+00, 5.6D-01, -1.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.565262 6 C s 147 0.452918 6 C s 155 0.043958 6 C s 151 0.033958 6 C s 271 0.031359 10 C s Vector 9 Occ=2.000000D+00 E=-1.028461D+01 MO Center= -1.7D-01, 1.3D+00, 2.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565240 4 C s 89 0.452551 4 C s 97 0.054997 4 C s 93 0.033862 4 C s 43 -0.030066 2 N s Vector 10 Occ=2.000000D+00 E=-1.027089D+01 MO Center= 1.9D-02, -1.0D+00, -9.9D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.565182 9 C s 234 0.452359 9 C s 242 0.044772 9 C s 238 0.037732 9 C s 333 -0.026733 12 N s Vector 11 Occ=2.000000D+00 E=-1.024796D+01 MO Center= -6.9D-01, -3.0D-02, 4.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.565173 10 C s 263 0.452476 10 C s 267 0.041379 10 C s 271 0.033715 10 C s 155 0.025424 6 C s Vector 12 Occ=2.000000D+00 E=-1.023152D+01 MO Center= 1.2D+00, -8.4D-01, -9.0D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.564698 8 C s 205 0.452173 8 C s 213 0.045930 8 C s 209 0.034718 8 C s Vector 13 Occ=2.000000D+00 E=-1.022463D+01 MO Center= 9.4D-01, 1.6D+00, -4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565128 5 C s 118 0.452673 5 C s 122 0.039912 5 C s 242 0.035842 9 C s 126 0.034320 5 C s 271 -0.025040 10 C s Vector 14 Occ=2.000000D+00 E=-1.022144D+01 MO Center= 1.9D+00, -1.8D+00, -1.5D+00, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.564629 15 C s 408 0.452551 15 C s 416 0.054463 15 C s 412 0.039147 15 C s 213 -0.032111 8 C s 242 0.025128 9 C s Vector 15 Occ=2.000000D+00 E=-1.019231D+01 MO Center= -1.9D+00, -2.6D-01, 1.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.565220 11 C s 292 0.452743 11 C s 300 0.065880 11 C s 271 -0.044782 10 C s 242 0.038576 9 C s 304 0.035534 11 C s 296 0.033304 11 C s Vector 16 Occ=2.000000D+00 E=-1.277547D+00 MO Center= -1.0D+00, 2.3D+00, 8.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.377820 2 N s 6 0.260080 1 O s 64 0.257664 3 O s 10 0.152748 1 O s 39 0.153046 2 N s 68 0.147036 3 O s 31 -0.135025 2 N s 325 0.105042 12 N s 43 0.094816 2 N s 30 -0.089557 2 N s Vector 17 Occ=2.000000D+00 E=-1.277346D+00 MO Center= -5.5D-01, -2.3D+00, 1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.373541 12 N s 383 0.260237 14 O s 354 0.258192 13 O s 329 0.171976 12 N s 358 0.151693 13 O s 387 0.151083 14 O s 321 -0.134844 12 N s 333 0.105946 12 N s 35 -0.101416 2 N s 248 0.092062 9 C py Vector 18 Occ=2.000000D+00 E=-1.106594D+00 MO Center= -1.1D+00, 2.7D+00, 9.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.358023 1 O s 64 -0.359105 3 O s 68 -0.244467 3 O s 10 0.243126 1 O s 36 0.172553 2 N px 32 0.122482 2 N px 2 -0.121471 1 O s 60 0.121940 3 O s 38 0.097720 2 N pz 65 -0.084600 3 O px Vector 19 Occ=2.000000D+00 E=-1.105861D+00 MO Center= -5.2D-01, -2.7D+00, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 354 0.360120 13 O s 383 -0.359038 14 O s 358 0.243723 13 O s 387 -0.242701 14 O s 326 0.157525 12 N px 328 0.137692 12 N pz 350 -0.122143 13 O s 379 0.121741 14 O s 322 0.111858 12 N px 324 0.097552 12 N pz Vector 20 Occ=2.000000D+00 E=-1.077567D+00 MO Center= 2.4D+00, 7.3D-01, -1.5D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.471027 7 O s 184 0.347220 7 O s 151 0.214290 6 C s 176 -0.162669 7 O s 175 -0.105576 7 O s 147 -0.097922 6 C s 181 -0.092160 7 O px 155 0.086953 6 C s 152 0.078951 6 C px 148 0.070055 6 C px Vector 21 Occ=2.000000D+00 E=-9.254929D-01 MO Center= -2.5D-02, 1.1D-01, 3.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.250139 4 C s 238 0.242058 9 C s 267 0.239226 10 C s 209 0.149316 8 C s 122 0.143107 5 C s 333 -0.127174 12 N s 234 -0.090833 9 C s 43 -0.090354 2 N s 89 -0.090367 4 C s 242 0.089024 9 C s Vector 22 Occ=2.000000D+00 E=-8.680402D-01 MO Center= 4.7D-02, 1.7D-01, -1.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.257999 4 C s 238 -0.223510 9 C s 333 0.202107 12 N s 209 -0.170186 8 C s 43 -0.168197 2 N s 122 0.158265 5 C s 412 -0.123699 15 C s 35 0.107356 2 N s 327 -0.106670 12 N py 242 -0.103428 9 C s Vector 23 Occ=2.000000D+00 E=-8.211795D-01 MO Center= 4.9D-01, -5.6D-01, -3.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.257426 8 C s 412 0.219811 15 C s 267 -0.213660 10 C s 296 -0.166192 11 C s 151 0.137705 6 C s 122 0.135116 5 C s 180 -0.116073 7 O s 304 -0.110331 11 C s 184 -0.106491 7 O s 213 0.105580 8 C s Vector 24 Occ=2.000000D+00 E=-7.695764D-01 MO Center= -4.1D-01, 3.7D-01, 3.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.210943 2 N s 325 0.167363 12 N s 267 -0.162281 10 C s 6 -0.141300 1 O s 39 0.136711 2 N s 10 -0.135078 1 O s 64 -0.135488 3 O s 151 -0.131686 6 C s 296 -0.131699 11 C s 68 -0.124941 3 O s Vector 25 Occ=2.000000D+00 E=-7.694271D-01 MO Center= 2.3D-01, -2.0D-01, -1.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.247235 5 C s 412 -0.231254 15 C s 296 -0.192144 11 C s 325 0.134498 12 N s 209 -0.121747 8 C s 267 -0.100019 10 C s 126 0.097508 5 C s 238 0.091670 9 C s 304 -0.089597 11 C s 35 -0.087520 2 N s Vector 26 Occ=2.000000D+00 E=-7.049548D-01 MO Center= -6.0D-01, -2.8D-01, 4.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.291750 11 C s 122 0.180701 5 C s 267 -0.142629 10 C s 325 0.142270 12 N s 238 -0.135296 9 C s 329 0.129192 12 N s 412 0.114110 15 C s 240 -0.113525 9 C py 292 -0.104249 11 C s 268 -0.102653 10 C px Vector 27 Occ=2.000000D+00 E=-6.631940D-01 MO Center= 5.6D-01, 2.8D-01, -3.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.253474 15 C s 35 -0.207595 2 N s 151 -0.208210 6 C s 68 0.151171 3 O s 64 0.148721 3 O s 93 0.149072 4 C s 209 -0.142429 8 C s 6 0.140910 1 O s 10 0.136457 1 O s 39 -0.115266 2 N s Vector 28 Occ=2.000000D+00 E=-6.283998D-01 MO Center= -2.8D-01, -1.1D+00, 1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.240328 12 N s 358 -0.210415 13 O s 387 -0.206385 14 O s 354 -0.204516 13 O s 383 -0.202553 14 O s 238 -0.138471 9 C s 333 0.136228 12 N s 329 0.118141 12 N s 384 0.112997 14 O px 122 -0.108605 5 C s Vector 29 Occ=2.000000D+00 E=-6.192590D-01 MO Center= -3.2D-01, 2.3D-01, 1.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.166314 2 N s 68 0.165300 3 O s 10 0.162878 1 O s 64 0.157275 3 O s 6 0.154887 1 O s 412 -0.143221 15 C s 267 -0.122718 10 C s 65 -0.106655 3 O px 209 0.104534 8 C s 239 0.101782 9 C px Vector 30 Occ=2.000000D+00 E=-5.983077D-01 MO Center= -3.0D-01, -6.8D-02, 1.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 328 -0.141724 12 N pz 38 0.130791 2 N pz 68 -0.127887 3 O s 326 0.120832 12 N px 43 0.117173 2 N s 64 -0.115131 3 O s 36 -0.104298 2 N px 7 -0.097775 1 O px 67 0.095151 3 O pz 324 -0.094321 12 N pz Vector 31 Occ=2.000000D+00 E=-5.908868D-01 MO Center= -2.6D-01, 4.4D-01, 2.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.215987 11 C s 101 0.174633 4 C s 37 -0.168189 2 N py 333 -0.155910 12 N s 159 -0.153572 6 C s 327 0.153328 12 N py 248 -0.139592 9 C py 151 0.138408 6 C s 278 -0.123544 10 C pz 38 0.119958 2 N pz Vector 32 Occ=2.000000D+00 E=-5.665118D-01 MO Center= -8.2D-01, 1.8D+00, 7.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -0.215021 2 N pz 10 0.205957 1 O s 68 -0.179213 3 O s 8 0.174774 1 O py 6 0.172569 1 O s 65 0.169953 3 O px 64 -0.146264 3 O s 34 -0.141275 2 N pz 4 0.121080 1 O py 12 0.121556 1 O py Vector 33 Occ=2.000000D+00 E=-5.635313D-01 MO Center= -7.2D-01, -2.0D+00, 2.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 -0.239442 14 O s 358 0.230639 13 O s 383 -0.193408 14 O s 354 0.185560 13 O s 328 -0.177132 12 N pz 384 0.172941 14 O px 356 -0.159419 13 O py 326 -0.157782 12 N px 380 0.121297 14 O px 324 -0.115884 12 N pz Vector 34 Occ=2.000000D+00 E=-5.590843D-01 MO Center= 2.4D-01, 3.3D-01, -1.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.171605 4 C s 248 -0.149149 9 C py 327 0.138556 12 N py 333 -0.132380 12 N s 123 -0.126197 5 C px 153 -0.117443 6 C py 238 -0.108639 9 C s 240 -0.101762 9 C py 36 -0.100258 2 N px 37 0.097387 2 N py Vector 35 Occ=2.000000D+00 E=-5.526816D-01 MO Center= -3.3D-01, 3.7D-01, 1.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -0.173364 11 C s 151 0.164776 6 C s 326 0.149149 12 N px 36 0.144218 2 N px 159 0.142660 6 C s 9 -0.132087 1 O pz 68 0.126074 3 O s 386 -0.115764 14 O pz 184 -0.112991 7 O s 10 -0.109640 1 O s Vector 36 Occ=2.000000D+00 E=-5.175284D-01 MO Center= 5.6D-02, -1.5D-01, -3.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 0.157827 10 C py 153 0.117662 6 C py 265 0.113081 10 C py 95 -0.108030 4 C py 326 -0.098240 12 N px 357 0.098455 13 O pz 37 0.094873 2 N py 9 -0.094383 1 O pz 328 0.094499 12 N pz 239 0.093189 9 C px Vector 37 Occ=2.000000D+00 E=-5.076491D-01 MO Center= 8.8D-01, -3.2D-01, -6.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 414 0.162456 15 C py 124 0.145067 5 C py 457 0.126707 18 H s 209 0.125945 8 C s 267 0.121054 10 C s 410 0.120118 15 C py 447 -0.120251 17 H s 333 -0.107093 12 N s 120 0.104166 5 C py 128 0.100899 5 C py Vector 38 Occ=2.000000D+00 E=-4.742310D-01 MO Center= 2.1D+00, 5.4D-01, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.245154 7 O px 184 0.243025 7 O s 152 -0.178462 6 C px 180 0.179191 7 O s 177 0.175733 7 O px 185 0.172747 7 O px 183 -0.166928 7 O pz 148 -0.123406 6 C px 179 -0.119433 7 O pz 187 -0.118999 7 O pz Vector 39 Occ=2.000000D+00 E=-4.619895D-01 MO Center= 1.2D-01, 1.9D-01, -7.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 154 0.133834 6 C pz 270 0.117521 10 C pz 299 0.114030 11 C pz 183 0.109332 7 O pz 477 -0.105775 20 H s 96 0.097017 4 C pz 181 0.096437 7 O px 297 0.096727 11 C px 187 0.095854 7 O pz 212 0.094530 8 C pz Vector 40 Occ=2.000000D+00 E=-4.537743D-01 MO Center= 6.9D-01, 4.4D-02, -4.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 0.165056 5 C py 413 0.134642 15 C px 457 0.129002 18 H s 437 0.125477 16 H s 120 0.115836 5 C py 298 0.103817 11 C py 456 0.101139 18 H s 415 -0.099806 15 C pz 409 0.099296 15 C px 436 0.094196 16 H s Vector 41 Occ=2.000000D+00 E=-4.388096D-01 MO Center= 1.7D-02, 2.4D-01, -4.9D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 183 0.168538 7 O pz 299 -0.161794 11 C pz 477 0.148795 20 H s 187 0.145656 7 O pz 154 0.142180 6 C pz 295 -0.116424 11 C pz 179 0.115177 7 O pz 297 -0.114734 11 C px 303 -0.111693 11 C pz 487 -0.109775 21 H s Vector 42 Occ=2.000000D+00 E=-4.374858D-01 MO Center= 3.6D-01, -7.3D-01, -3.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 414 0.194106 15 C py 268 0.150695 10 C px 410 0.141789 15 C py 447 -0.140330 17 H s 297 -0.134413 11 C px 153 0.119175 6 C py 211 -0.112448 8 C py 446 -0.109443 17 H s 418 0.105028 15 C py 264 0.102908 10 C px Vector 43 Occ=2.000000D+00 E=-4.107126D-01 MO Center= -1.4D+00, -1.4D-01, 1.1D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.245306 11 C py 467 -0.211318 19 H s 294 0.178708 11 C py 302 0.175173 11 C py 466 -0.147692 19 H s 487 0.147857 21 H s 486 0.106347 21 H s 269 -0.095780 10 C py 124 -0.084661 5 C py 94 0.080747 4 C px Vector 44 Occ=2.000000D+00 E=-4.066152D-01 MO Center= 8.0D-01, -7.8D-01, -5.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 437 0.149295 16 H s 413 0.134869 15 C px 268 -0.128917 10 C px 447 -0.119660 17 H s 436 0.111379 16 H s 297 0.106043 11 C px 153 0.101583 6 C py 409 0.098840 15 C px 239 0.097980 9 C px 210 -0.094441 8 C px Vector 45 Occ=2.000000D+00 E=-3.806664D-01 MO Center= 9.8D-02, -6.4D-01, -6.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 355 -0.145176 13 O px 183 0.142452 7 O pz 241 -0.136791 9 C pz 359 -0.127041 13 O px 187 0.125807 7 O pz 477 -0.109025 20 H s 245 -0.106301 9 C pz 351 -0.102035 13 O px 181 0.101485 7 O px 386 -0.099532 14 O pz Vector 46 Occ=2.000000D+00 E=-3.666167D-01 MO Center= -4.1D-01, 9.2D-01, 4.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.233799 1 O px 11 0.208978 1 O px 3 0.163752 1 O px 386 -0.130575 14 O pz 355 -0.125908 13 O px 96 0.122424 4 C pz 67 0.121775 3 O pz 390 -0.115566 14 O pz 100 0.107452 4 C pz 359 -0.107454 13 O px Vector 47 Occ=2.000000D+00 E=-3.622703D-01 MO Center= -6.3D-01, -2.3D+00, 2.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.241501 13 O pz 361 0.218694 13 O pz 384 0.198726 14 O px 248 -0.186907 9 C py 386 -0.185164 14 O pz 390 -0.174702 14 O pz 388 0.172044 14 O px 353 0.166611 13 O pz 380 0.137398 14 O px 385 -0.134909 14 O py Vector 48 Occ=2.000000D+00 E=-3.602191D-01 MO Center= -1.2D+00, 2.3D+00, 9.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.235168 3 O pz 71 0.218995 3 O pz 9 -0.216808 1 O pz 8 0.210187 1 O py 13 -0.197156 1 O pz 12 0.194140 1 O py 304 -0.191105 11 C s 101 -0.164152 4 C s 63 0.161435 3 O pz 103 -0.156833 4 C py Vector 49 Occ=2.000000D+00 E=-3.571312D-01 MO Center= -1.0D+00, 7.3D-01, 5.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.257324 3 O py 70 0.239008 3 O py 62 0.179912 3 O py 356 -0.162410 13 O py 360 -0.147626 13 O py 385 -0.127654 14 O py 352 -0.114524 13 O py 389 -0.114008 14 O py 8 0.106861 1 O py 9 0.102248 1 O pz Vector 50 Occ=2.000000D+00 E=-3.520688D-01 MO Center= -5.2D-01, -5.8D-01, 2.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 385 0.202188 14 O py 356 0.196906 13 O py 389 0.185659 14 O py 360 0.175348 13 O py 381 0.142773 14 O py 352 0.139551 13 O py 66 0.136946 3 O py 70 0.129327 3 O py 240 0.110351 9 C py 8 0.109505 1 O py Vector 51 Occ=2.000000D+00 E=-3.378260D-01 MO Center= -4.2D-01, -5.8D-01, 1.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 385 0.195482 14 O py 389 0.191321 14 O py 355 -0.160648 13 O px 7 -0.157573 1 O px 360 -0.146091 13 O py 11 -0.141001 1 O px 356 -0.139793 13 O py 66 -0.138553 3 O py 359 -0.137278 13 O px 381 0.134252 14 O py Vector 52 Occ=2.000000D+00 E=-3.212416D-01 MO Center= 3.1D-01, 3.2D-01, -1.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.152598 1 O px 212 0.152984 8 C pz 96 -0.139655 4 C pz 11 0.138593 1 O px 415 0.130633 15 C pz 125 -0.127182 5 C pz 67 0.113573 3 O pz 66 0.107975 3 O py 12 -0.106880 1 O py 210 0.106777 8 C px Vector 53 Occ=2.000000D+00 E=-2.962595D-01 MO Center= 2.1D+00, 6.2D-01, -1.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 182 0.358432 7 O py 186 0.351755 7 O py 178 0.250524 7 O py 157 -0.229681 6 C py 211 0.131026 8 C py 170 0.111567 6 C dxy 190 0.100353 7 O py 207 0.093470 8 C py 153 -0.091412 6 C py 124 0.087393 5 C py Vector 54 Occ=2.000000D+00 E=-2.635838D-01 MO Center= 5.8D-01, -2.4D-01, -4.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 241 0.160389 9 C pz 270 0.159686 10 C pz 125 -0.141031 5 C pz 183 0.132692 7 O pz 274 0.131059 10 C pz 415 -0.129911 15 C pz 187 0.125331 7 O pz 245 0.118255 9 C pz 239 0.115170 9 C px 419 -0.114232 15 C pz Vector 55 Occ=0.000000D+00 E=-1.416099D-01 MO Center= 6.4D-01, 6.6D-01, -3.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.175257 2 N pz 419 0.167383 15 C pz 129 -0.164647 5 C pz 158 -0.154058 6 C pz 415 0.152607 15 C pz 243 -0.138746 9 C px 71 -0.136436 3 O pz 187 0.135959 7 O pz 38 0.132469 2 N pz 98 0.130276 4 C px Vector 56 Occ=0.000000D+00 E=-1.190397D-01 MO Center= -5.5D-01, -1.9D+00, 2.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 332 -0.295284 12 N pz 304 0.289127 11 C s 328 -0.249055 12 N pz 330 0.235203 12 N px 390 0.204134 14 O pz 361 0.201262 13 O pz 326 0.199969 12 N px 159 -0.197011 6 C s 275 -0.181612 10 C s 386 0.175442 14 O pz Vector 57 Occ=0.000000D+00 E=-1.063043D-01 MO Center= -3.7D-01, 9.4D-01, 3.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.274078 2 N pz 304 -0.265295 11 C s 38 0.238010 2 N pz 159 0.238585 6 C s 276 -0.227438 10 C px 41 -0.191579 2 N py 13 -0.184421 1 O pz 71 -0.176263 3 O pz 101 -0.163864 4 C s 9 -0.158530 1 O pz Vector 58 Occ=0.000000D+00 E=-2.920104D-02 MO Center= 7.3D-01, 8.6D-02, -5.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 247 -0.401867 9 C px 220 0.394777 8 C pz 249 -0.376129 9 C pz 218 0.355831 8 C px 43 0.339417 2 N s 304 -0.309674 11 C s 278 0.306724 10 C pz 479 0.284030 20 H s 158 0.278140 6 C pz 391 -0.252229 14 O s Vector 59 Occ=0.000000D+00 E=-1.414020D-02 MO Center= 4.7D-01, 1.6D-01, -2.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 489 0.414624 21 H s 333 -0.409388 12 N s 104 0.382683 4 C pz 220 0.363727 8 C pz 100 0.323174 4 C pz 304 -0.324625 11 C s 423 -0.304950 15 C pz 479 -0.288733 20 H s 278 -0.283310 10 C pz 72 0.246541 3 O s Vector 60 Occ=0.000000D+00 E=-5.947473D-03 MO Center= -5.0D-01, 4.1D-02, 4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 6.665624 11 C s 159 -3.021650 6 C s 101 2.705027 4 C s 161 -2.153061 6 C py 459 -2.102379 18 H s 275 -1.880401 10 C s 131 1.864592 5 C px 132 1.652000 5 C py 333 1.414671 12 N s 102 1.405785 4 C px Vector 61 Occ=0.000000D+00 E= 9.394631D-03 MO Center= 5.1D-01, 3.9D-01, -2.9D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 4.144381 11 C s 459 2.848125 18 H s 132 -2.738251 5 C py 159 -2.466428 6 C s 439 1.934035 16 H s 103 1.838171 4 C py 248 1.832629 9 C py 277 -1.625760 10 C py 275 -1.531584 10 C s 130 -1.291312 5 C s Vector 62 Occ=0.000000D+00 E= 1.199566D-02 MO Center= 1.0D+00, -3.8D-01, -6.3D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 449 2.633776 17 H s 459 -2.565212 18 H s 132 1.925541 5 C py 469 1.474913 19 H s 422 1.321957 15 C py 278 1.200258 10 C pz 103 -1.193896 4 C py 420 -1.086906 15 C s 276 -1.070024 10 C px 101 -0.919826 4 C s Vector 63 Occ=0.000000D+00 E= 2.752784D-02 MO Center= 4.8D-01, -9.7D-01, -5.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 449 4.346436 17 H s 439 -3.640712 16 H s 422 2.756225 15 C py 459 2.666229 18 H s 421 2.510431 15 C px 469 1.914451 19 H s 479 -1.911692 20 H s 43 1.870436 2 N s 132 -1.699412 5 C py 276 -1.580205 10 C px Vector 64 Occ=0.000000D+00 E= 3.236194D-02 MO Center= -1.7D+00, -4.2D-02, 6.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 479 3.487769 20 H s 489 -2.851791 21 H s 469 -1.776463 19 H s 307 1.500187 11 C pz 439 -1.277253 16 H s 248 -1.225331 9 C py 449 1.194263 17 H s 247 -1.134833 9 C px 102 -1.016147 4 C px 220 0.969326 8 C pz Vector 65 Occ=0.000000D+00 E= 3.776426D-02 MO Center= 1.6D-01, -4.2D-01, 2.5D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 4.020384 12 N s 248 3.264122 9 C py 469 -2.898556 19 H s 439 2.593764 16 H s 304 -2.538277 11 C s 489 2.013112 21 H s 306 -1.686055 11 C py 102 -1.664306 4 C px 43 1.615712 2 N s 459 -1.538179 18 H s Vector 66 Occ=0.000000D+00 E= 3.904234D-02 MO Center= -2.3D-01, -4.4D-01, 5.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 5.690483 12 N s 248 4.668740 9 C py 101 -4.167374 4 C s 304 -4.011358 11 C s 469 3.540066 19 H s 43 3.517514 2 N s 130 -2.457495 5 C s 439 2.282879 16 H s 161 2.059282 6 C py 131 -1.807821 5 C px Vector 67 Occ=0.000000D+00 E= 5.959924D-02 MO Center= 2.2D-01, -3.5D-02, -3.3D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 6.073081 11 C s 101 4.756050 4 C s 103 4.588218 4 C py 439 4.133354 16 H s 449 -3.879783 17 H s 278 -3.702013 10 C pz 159 -3.682019 6 C s 43 -3.475295 2 N s 489 -3.014530 21 H s 133 -2.707292 5 C pz Vector 68 Occ=0.000000D+00 E= 6.073272D-02 MO Center= 7.0D-01, -5.4D-01, -8.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 -3.188165 9 C pz 479 -2.952887 20 H s 220 2.938036 8 C pz 247 -2.681980 9 C px 278 2.307885 10 C pz 218 2.224913 8 C px 162 -2.105684 6 C pz 276 1.984561 10 C px 489 1.878694 21 H s 307 -1.795869 11 C pz Vector 69 Occ=0.000000D+00 E= 6.570878D-02 MO Center= -8.6D-02, -9.9D-02, -3.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 8.902705 11 C s 159 -5.778023 6 C s 101 5.500420 4 C s 276 5.165508 10 C px 275 -4.528056 10 C s 131 4.159034 5 C px 161 -3.603370 6 C py 248 -3.517756 9 C py 449 -2.617340 17 H s 278 -2.259613 10 C pz Vector 70 Occ=0.000000D+00 E= 6.956574D-02 MO Center= 8.8D-01, 6.7D-01, -4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 2.506212 10 C pz 160 -2.463271 6 C px 102 -2.394809 4 C px 43 -2.277609 2 N s 333 -2.127697 12 N s 304 -2.094171 11 C s 72 1.861347 3 O s 159 1.803918 6 C s 439 1.676378 16 H s 459 1.610883 18 H s Vector 71 Occ=0.000000D+00 E= 8.133076D-02 MO Center= -3.3D-01, 3.9D-01, 7.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 13.639921 11 C s 159 -9.892405 6 C s 275 -7.321561 10 C s 101 5.236704 4 C s 305 4.899067 11 C px 278 -3.844985 10 C pz 131 3.528241 5 C px 102 3.441080 4 C px 161 -3.448461 6 C py 133 -3.083879 5 C pz Vector 72 Occ=0.000000D+00 E= 8.488084D-02 MO Center= 5.7D-01, -3.4D-02, -2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 16.806728 11 C s 159 -11.039072 6 C s 333 8.728819 12 N s 275 -7.351041 10 C s 101 6.397998 4 C s 103 5.350050 4 C py 160 4.218693 6 C px 247 4.011793 9 C px 248 3.959807 9 C py 43 -3.549325 2 N s Vector 73 Occ=0.000000D+00 E= 8.812763D-02 MO Center= -4.6D-01, -4.9D-01, -3.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 4.444573 9 C py 103 3.735566 4 C py 489 -2.690305 21 H s 469 2.391802 19 H s 161 2.221463 6 C py 277 -2.152727 10 C py 43 -2.134844 2 N s 306 1.755549 11 C py 391 1.710493 14 O s 72 -1.600455 3 O s Vector 74 Occ=0.000000D+00 E= 9.596931D-02 MO Center= 9.0D-02, -1.7D-01, 2.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 9.784859 11 C s 43 9.262795 2 N s 248 -6.948902 9 C py 159 -5.788825 6 C s 333 -4.916769 12 N s 161 -4.778183 6 C py 101 4.425424 4 C s 275 -4.172114 10 C s 103 -3.995500 4 C py 217 -3.692842 8 C s Vector 75 Occ=0.000000D+00 E= 9.979843D-02 MO Center= 1.1D-01, 1.3D+00, 1.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 8.764964 11 C s 159 -4.283946 6 C s 101 4.013590 4 C s 161 -2.950028 6 C py 459 -2.740494 18 H s 132 2.716340 5 C py 14 2.699924 1 O s 133 -2.690913 5 C pz 275 -2.539273 10 C s 479 -2.348752 20 H s Vector 76 Occ=0.000000D+00 E= 1.097117D-01 MO Center= 3.0D-01, 7.8D-01, 2.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 11.699119 11 C s 101 6.701114 4 C s 131 6.113214 5 C px 459 -6.030779 18 H s 333 5.397344 12 N s 132 5.006088 5 C py 159 -4.589772 6 C s 161 -4.566259 6 C py 276 4.148524 10 C px 219 3.549435 8 C py Vector 77 Occ=0.000000D+00 E= 1.102570D-01 MO Center= -3.8D-02, -3.7D-01, 8.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 13.368567 11 C s 159 -8.073903 6 C s 101 5.709066 4 C s 275 -5.508895 10 C s 43 4.544326 2 N s 131 4.482719 5 C px 276 4.251030 10 C px 14 -3.753205 1 O s 278 -3.223067 10 C pz 133 -3.058725 5 C pz Vector 78 Occ=0.000000D+00 E= 1.158936D-01 MO Center= -3.4D-02, -3.4D-01, -5.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 4.752047 13 O s 391 -4.121566 14 O s 104 3.515567 4 C pz 334 -3.445782 12 N px 72 -3.194707 3 O s 336 -3.164047 12 N pz 44 -2.756127 2 N px 479 2.649578 20 H s 132 -2.513763 5 C py 469 -2.439776 19 H s Vector 79 Occ=0.000000D+00 E= 1.179164D-01 MO Center= -8.2D-01, -1.4D+00, 8.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 5.671038 11 C s 469 -5.188651 19 H s 449 -3.430562 17 H s 161 -3.314230 6 C py 422 -2.801761 15 C py 333 2.574623 12 N s 307 2.471729 11 C pz 421 -2.455382 15 C px 101 2.397946 4 C s 103 -2.282796 4 C py Vector 80 Occ=0.000000D+00 E= 1.243750D-01 MO Center= 7.3D-01, 1.2D-01, -2.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 10.356744 11 C s 159 -8.381361 6 C s 101 6.981232 4 C s 275 -6.751894 10 C s 276 6.311840 10 C px 132 -5.692461 5 C py 449 -5.573886 17 H s 131 5.358808 5 C px 459 4.618015 18 H s 278 -4.088095 10 C pz Vector 81 Occ=0.000000D+00 E= 1.298758D-01 MO Center= -1.9D-01, -1.9D-01, -3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 6.236358 11 C s 479 -4.542986 20 H s 248 4.185352 9 C py 132 -3.770892 5 C py 159 -3.490562 6 C s 103 2.869798 4 C py 459 2.839852 18 H s 277 -2.687585 10 C py 161 2.553265 6 C py 307 -2.407545 11 C pz Vector 82 Occ=0.000000D+00 E= 1.317396D-01 MO Center= 8.5D-01, -7.2D-01, -7.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 6.792769 9 C py 161 5.499221 6 C py 277 -4.606084 10 C py 449 3.846479 17 H s 132 -3.671339 5 C py 439 3.648820 16 H s 422 3.593181 15 C py 489 -3.500174 21 H s 130 -3.464427 5 C s 103 3.299198 4 C py Vector 83 Occ=0.000000D+00 E= 1.355380D-01 MO Center= 1.7D+00, -1.2D+00, -1.3D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 439 10.597890 16 H s 421 -7.779693 15 C px 449 -6.744801 17 H s 43 -5.985467 2 N s 304 -5.817792 11 C s 276 5.406996 10 C px 423 5.270977 15 C pz 247 -5.212682 9 C px 248 5.132551 9 C py 422 -5.054763 15 C py Vector 84 Occ=0.000000D+00 E= 1.425956D-01 MO Center= -2.8D-01, -8.9D-01, -6.0D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 6.381771 14 O s 334 4.453815 12 N px 362 -3.903795 13 O s 336 3.676195 12 N pz 307 -3.531802 11 C pz 489 3.466192 21 H s 276 3.433017 10 C px 249 -2.279789 9 C pz 333 -2.023744 12 N s 247 -1.840926 9 C px Vector 85 Occ=0.000000D+00 E= 1.462309D-01 MO Center= -4.6D-01, -1.8D-01, 5.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 469 6.803501 19 H s 306 6.345808 11 C py 333 5.259296 12 N s 72 5.170520 3 O s 248 4.958613 9 C py 277 -4.891396 10 C py 44 4.128603 2 N px 459 3.524406 18 H s 130 -3.492370 5 C s 132 -2.984429 5 C py Vector 86 Occ=0.000000D+00 E= 1.479393D-01 MO Center= 3.7D-01, -3.4D-01, 3.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 7.878470 6 C s 304 -6.592446 11 C s 275 5.881241 10 C s 248 -4.818126 9 C py 246 4.790591 9 C s 333 -4.528901 12 N s 102 -3.820093 4 C px 305 -3.733053 11 C px 132 -3.143312 5 C py 276 -2.917541 10 C px Vector 87 Occ=0.000000D+00 E= 1.521828D-01 MO Center= -1.5D-01, 1.7D-01, 2.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 5.122192 6 C s 304 -5.146964 11 C s 469 4.860128 19 H s 133 4.725445 5 C pz 278 4.391529 10 C pz 101 -4.121731 4 C s 131 -3.916284 5 C px 14 3.813420 1 O s 72 -3.815084 3 O s 333 -3.465572 12 N s Vector 88 Occ=0.000000D+00 E= 1.550282D-01 MO Center= 7.1D-02, -6.6D-03, 1.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 -8.054275 4 C pz 43 7.601392 2 N s 362 5.094339 13 O s 14 -4.915648 1 O s 304 4.779632 11 C s 161 -4.728812 6 C py 103 -4.469908 4 C py 306 4.118156 11 C py 333 -4.131796 12 N s 469 4.050874 19 H s Vector 89 Occ=0.000000D+00 E= 1.566626D-01 MO Center= -2.8D-01, -4.8D-01, 1.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 -7.521645 12 N s 304 7.157177 11 C s 101 6.460135 4 C s 489 -5.624065 21 H s 248 -5.218599 9 C py 278 -4.530765 10 C pz 133 -4.309553 5 C pz 159 -3.896038 6 C s 306 3.797338 11 C py 276 3.594027 10 C px Vector 90 Occ=0.000000D+00 E= 1.587633D-01 MO Center= -9.7D-02, 1.0D+00, 5.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.118844 2 N s 103 -7.244520 4 C py 72 -5.073682 3 O s 102 4.528370 4 C px 247 -4.142392 9 C px 217 -3.911581 8 C s 248 -3.825470 9 C py 277 3.512066 10 C py 44 -3.386304 2 N px 161 -3.111285 6 C py Vector 91 Occ=0.000000D+00 E= 1.629224D-01 MO Center= -2.0D-02, 4.2D-01, 1.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 19.883732 11 C s 159 -17.425035 6 C s 101 13.931624 4 C s 276 10.561345 10 C px 131 10.500402 5 C px 103 10.366213 4 C py 43 -9.800741 2 N s 275 -9.806509 10 C s 278 -9.162955 10 C pz 102 -6.141339 4 C px Vector 92 Occ=0.000000D+00 E= 1.687919D-01 MO Center= -9.7D-01, 2.2D-01, 4.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 479 5.159143 20 H s 469 -3.381331 19 H s 159 3.245603 6 C s 103 2.978690 4 C py 219 2.933279 8 C py 307 2.730406 11 C pz 277 -2.674000 10 C py 422 -2.321941 15 C py 276 -2.140366 10 C px 43 2.099528 2 N s Vector 93 Occ=0.000000D+00 E= 1.699917D-01 MO Center= 2.0D-01, -1.1D+00, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 13.815388 12 N s 248 9.737531 9 C py 304 -8.935957 11 C s 159 6.730149 6 C s 275 6.659346 10 C s 217 6.106894 8 C s 101 -5.778298 4 C s 161 5.319468 6 C py 391 -4.963686 14 O s 247 4.535758 9 C px Vector 94 Occ=0.000000D+00 E= 1.726392D-01 MO Center= -4.8D-01, -3.7D-02, 2.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 12.095607 11 C s 102 5.470873 4 C px 101 5.394409 4 C s 161 -4.587062 6 C py 275 -4.242418 10 C s 159 -4.174452 6 C s 449 -4.144357 17 H s 133 -3.894977 5 C pz 14 3.871215 1 O s 362 -3.794334 13 O s Vector 95 Occ=0.000000D+00 E= 1.843419D-01 MO Center= -1.5D-01, -3.6D-01, -7.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 10.237271 11 C s 276 8.299310 10 C px 159 -7.191101 6 C s 43 -6.480936 2 N s 101 6.297648 4 C s 307 -5.759885 11 C pz 131 5.571282 5 C px 103 5.390857 4 C py 275 -5.258571 10 C s 220 -5.226763 8 C pz Vector 96 Occ=0.000000D+00 E= 1.908704D-01 MO Center= 6.1D-01, -5.9D-01, -4.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 19.227613 9 C py 304 -16.880840 11 C s 333 15.203788 12 N s 101 -14.551490 4 C s 161 13.624355 6 C py 277 -10.049278 10 C py 131 -9.091027 5 C px 276 -9.082428 10 C px 159 8.699028 6 C s 130 -7.760471 5 C s Vector 97 Occ=0.000000D+00 E= 1.992736D-01 MO Center= 4.7D-01, 3.6D-01, -2.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 18.689688 11 C s 159 -13.294581 6 C s 101 11.897259 4 C s 43 -11.496888 2 N s 103 9.272263 4 C py 275 -8.085671 10 C s 276 7.976243 10 C px 278 -7.366590 10 C pz 160 4.581181 6 C px 14 3.386737 1 O s Vector 98 Occ=0.000000D+00 E= 2.034992D-01 MO Center= -6.5D-01, -7.1D-03, 3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 52.877218 11 C s 159 -34.963229 6 C s 101 26.831900 4 C s 275 -26.258885 10 C s 276 18.129542 10 C px 161 -15.245182 6 C py 131 14.786421 5 C px 278 -14.196532 10 C pz 305 11.091520 11 C px 133 -10.778315 5 C pz Vector 99 Occ=0.000000D+00 E= 2.068517D-01 MO Center= 4.4D-02, 5.5D-01, -1.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 8.076296 12 N s 247 6.700230 9 C px 104 6.376938 4 C pz 219 5.494441 8 C py 278 -5.187195 10 C pz 132 4.990270 5 C py 249 4.970071 9 C pz 218 -4.504986 8 C px 276 -4.463966 10 C px 133 -4.063662 5 C pz Vector 100 Occ=0.000000D+00 E= 2.130926D-01 MO Center= 2.8D-01, 1.3D-01, -3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.660618 2 N s 102 14.217015 4 C px 249 10.832697 9 C pz 247 10.747268 9 C px 278 -10.733358 10 C pz 276 -10.045154 10 C px 220 -9.424073 8 C pz 103 -9.140292 4 C py 218 -6.763115 8 C px 131 -5.635928 5 C px Vector 101 Occ=0.000000D+00 E= 2.204464D-01 MO Center= -4.9D-01, 6.3D-01, 2.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.259802 2 N s 103 -15.876517 4 C py 104 -12.451014 4 C pz 278 11.364872 10 C pz 249 -7.040704 9 C pz 101 -6.857879 4 C s 102 6.678050 4 C px 304 -6.526142 11 C s 277 6.161018 10 C py 159 6.109893 6 C s Vector 102 Occ=0.000000D+00 E= 2.206457D-01 MO Center= 1.9D-01, 3.6D-01, -2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 22.792425 11 C s 159 -18.465570 6 C s 248 12.149994 9 C py 275 -11.253244 10 C s 103 10.325697 4 C py 277 -9.672636 10 C py 247 7.264259 9 C px 305 5.764732 11 C px 101 5.241493 4 C s 422 5.203774 15 C py Vector 103 Occ=0.000000D+00 E= 2.265742D-01 MO Center= -8.7D-02, -1.2D+00, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 31.507887 11 C s 159 -25.903386 6 C s 333 18.323969 12 N s 275 -18.192833 10 C s 276 13.665823 10 C px 249 -11.532624 9 C pz 101 10.707571 4 C s 246 -9.814358 9 C s 131 8.415986 5 C px 248 8.226560 9 C py Vector 104 Occ=0.000000D+00 E= 2.272393D-01 MO Center= -1.8D-02, -4.1D-01, -1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 16.525721 9 C py 277 -12.977754 10 C py 218 8.232576 8 C px 333 8.136585 12 N s 247 -7.973843 9 C px 103 7.387669 4 C py 276 6.718915 10 C px 159 -6.404961 6 C s 161 6.343548 6 C py 420 6.276500 15 C s Vector 105 Occ=0.000000D+00 E= 2.357850D-01 MO Center= 1.3D-02, 5.6D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 10.951148 11 C s 131 7.721822 5 C px 159 -7.591644 6 C s 333 -7.397483 12 N s 276 7.357663 10 C px 275 -6.548243 10 C s 43 6.062677 2 N s 101 5.250827 4 C s 248 -5.060283 9 C py 44 4.653582 2 N px Vector 106 Occ=0.000000D+00 E= 2.488415D-01 MO Center= 2.9D-01, -3.2D-01, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -24.512225 11 C s 159 22.840418 6 C s 101 -17.060462 4 C s 276 -16.621633 10 C px 275 13.971627 10 C s 278 11.952319 10 C pz 131 -10.484904 5 C px 161 7.428816 6 C py 133 7.236004 5 C pz 218 -7.099210 8 C px Vector 107 Occ=0.000000D+00 E= 2.503088D-01 MO Center= -6.0D-02, -7.5D-01, -1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 23.330545 12 N s 304 16.931824 11 C s 159 -13.873660 6 C s 275 -9.545184 10 C s 248 8.890878 9 C py 247 8.324699 9 C px 278 -6.847027 10 C pz 246 -6.051598 9 C s 391 -6.045390 14 O s 102 5.294438 4 C px Vector 108 Occ=0.000000D+00 E= 2.596782D-01 MO Center= 2.6D-01, 2.3D-01, -1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 12.583149 9 C py 161 11.224159 6 C py 333 10.841781 12 N s 43 -10.167211 2 N s 103 8.143197 4 C py 277 -7.195457 10 C py 72 5.933654 3 O s 130 -5.828056 5 C s 278 5.822189 10 C pz 422 5.703844 15 C py Vector 109 Occ=0.000000D+00 E= 2.629883D-01 MO Center= -3.3D-01, 4.0D-01, 2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 25.963216 11 C s 159 -18.510890 6 C s 275 -13.785011 10 C s 101 13.369179 4 C s 276 10.144293 10 C px 132 -9.403078 5 C py 103 7.732094 4 C py 131 7.563947 5 C px 278 -7.429830 10 C pz 133 -5.739625 5 C pz Vector 110 Occ=0.000000D+00 E= 2.667914D-01 MO Center= -8.1D-02, 2.6D-01, 2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 22.546046 11 C s 159 -18.759180 6 C s 101 14.222842 4 C s 275 -12.484216 10 C s 278 -11.751001 10 C pz 131 10.555837 5 C px 276 9.971234 10 C px 133 -8.482825 5 C pz 132 -7.210663 5 C py 248 -6.974614 9 C py Vector 111 Occ=0.000000D+00 E= 2.755870D-01 MO Center= 8.7D-01, 3.3D-01, -5.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 9.913001 11 C s 333 -9.399857 12 N s 159 -7.469764 6 C s 101 7.101194 4 C s 161 -6.116176 6 C py 103 5.909817 4 C py 276 5.533662 10 C px 247 -5.378226 9 C px 275 -5.239992 10 C s 131 5.115150 5 C px Vector 112 Occ=0.000000D+00 E= 2.824721D-01 MO Center= -1.2D-01, -5.0D-01, 7.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 8.601204 12 N s 43 -7.645975 2 N s 276 6.021358 10 C px 101 5.652860 4 C s 422 -5.250609 15 C py 335 5.184879 12 N py 218 5.115522 8 C px 421 -5.000490 15 C px 247 -4.845582 9 C px 219 4.610823 8 C py Vector 113 Occ=0.000000D+00 E= 2.913722D-01 MO Center= -2.9D-01, 7.8D-01, 2.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 11.931487 12 N s 161 10.093651 6 C py 43 -8.575935 2 N s 248 7.155687 9 C py 131 -6.354463 5 C px 132 -5.688791 5 C py 162 5.026042 6 C pz 304 -4.907912 11 C s 422 4.699348 15 C py 219 -4.269371 8 C py Vector 114 Occ=0.000000D+00 E= 2.939210D-01 MO Center= 3.3D-01, 6.2D-01, 1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 247 8.516892 9 C px 218 -8.050415 8 C px 44 -7.364250 2 N px 160 6.979057 6 C px 131 -6.890095 5 C px 421 5.889793 15 C px 14 5.820946 1 O s 249 -5.640932 9 C pz 102 5.325659 4 C px 439 -5.217374 16 H s Vector 115 Occ=0.000000D+00 E= 2.974124D-01 MO Center= 6.6D-01, -8.5D-01, -2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 20.214691 11 C s 248 -14.154713 9 C py 277 11.166305 10 C py 161 -10.342290 6 C py 101 10.073306 4 C s 103 -9.086267 4 C py 102 8.307381 4 C px 130 6.763683 5 C s 159 -6.715188 6 C s 160 6.347127 6 C px Vector 116 Occ=0.000000D+00 E= 3.026958D-01 MO Center= -6.3D-01, 1.2D-01, 2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 13.417588 11 C s 101 9.334799 4 C s 159 -8.309993 6 C s 43 -7.789060 2 N s 276 7.641726 10 C px 103 7.142021 4 C py 131 6.942357 5 C px 247 -5.868179 9 C px 102 -5.036138 4 C px 275 -4.880806 10 C s Vector 117 Occ=0.000000D+00 E= 3.031226D-01 MO Center= 1.5D+00, 8.5D-01, -7.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 8.811111 11 C s 248 8.691973 9 C py 160 7.317886 6 C px 159 -6.146226 6 C s 333 4.725406 12 N s 277 -4.501608 10 C py 247 4.466735 9 C px 103 4.418111 4 C py 275 -4.003587 10 C s 155 -3.502480 6 C s Vector 118 Occ=0.000000D+00 E= 3.106257D-01 MO Center= 5.0D-01, 5.4D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 12.968042 9 C py 277 -9.306498 10 C py 247 8.505783 9 C px 103 7.769018 4 C py 161 7.151762 6 C py 333 6.587984 12 N s 130 -5.807436 5 C s 276 -5.319440 10 C px 131 -4.592327 5 C px 45 -4.351477 2 N py Vector 119 Occ=0.000000D+00 E= 3.126903D-01 MO Center= 4.1D-01, 1.2D-01, -2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 42.608558 11 C s 159 -30.719674 6 C s 101 25.020376 4 C s 276 21.415235 10 C px 275 -19.498369 10 C s 278 -14.595661 10 C pz 131 14.208319 5 C px 161 -13.246247 6 C py 133 -10.819233 5 C pz 160 7.410417 6 C px Vector 120 Occ=0.000000D+00 E= 3.158167D-01 MO Center= 2.3D-01, -4.4D-01, -1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 8.414514 6 C s 248 7.339235 9 C py 304 -7.320504 11 C s 132 7.110320 5 C py 101 -6.973317 4 C s 275 6.557227 10 C s 276 -6.574762 10 C px 133 4.951177 5 C pz 278 4.961536 10 C pz 439 4.782445 16 H s Vector 121 Occ=0.000000D+00 E= 3.239034D-01 MO Center= -2.5D-01, 6.5D-01, 2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 16.773301 9 C py 277 -10.646267 10 C py 43 9.357075 2 N s 159 -7.009430 6 C s 130 -5.857947 5 C s 161 5.885892 6 C py 14 -5.698640 1 O s 103 5.617797 4 C py 333 5.625918 12 N s 304 4.740700 11 C s Vector 122 Occ=0.000000D+00 E= 3.278899D-01 MO Center= -6.0D-01, 1.2D+00, 1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.026736 4 C s 276 10.964321 10 C px 131 10.468693 5 C px 102 -9.198282 4 C px 43 -8.507076 2 N s 304 7.924630 11 C s 306 -6.879990 11 C py 459 -6.314246 18 H s 277 6.018626 10 C py 104 5.907670 4 C pz Vector 123 Occ=0.000000D+00 E= 3.325941D-01 MO Center= -2.9D-02, -6.3D-01, -1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 17.189812 9 C py 161 9.198868 6 C py 276 -7.297050 10 C px 278 7.327004 10 C pz 277 -6.317211 10 C py 242 6.264513 9 C s 335 -6.195478 12 N py 333 6.048327 12 N s 43 -5.655319 2 N s 101 -5.547638 4 C s Vector 124 Occ=0.000000D+00 E= 3.362265D-01 MO Center= -7.7D-01, 1.2D-01, -4.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 17.623848 4 C s 304 16.617399 11 C s 278 -15.630911 10 C pz 159 -15.176846 6 C s 131 13.768420 5 C px 276 13.256067 10 C px 43 -12.174591 2 N s 102 -10.697460 4 C px 249 10.094609 9 C pz 103 9.223581 4 C py Vector 125 Occ=0.000000D+00 E= 3.394717D-01 MO Center= -3.2D-01, 8.1D-01, 5.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 17.349460 10 C pz 103 -14.510123 4 C py 276 -13.658502 10 C px 101 -13.552871 4 C s 159 11.960306 6 C s 104 -11.870121 4 C pz 304 -10.390170 11 C s 45 9.690586 2 N py 131 -8.650994 5 C px 133 8.624467 5 C pz Vector 126 Occ=0.000000D+00 E= 3.540469D-01 MO Center= 1.7D-02, 4.7D-01, -2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 22.307380 6 C s 304 -20.144165 11 C s 276 -19.476254 10 C px 101 -15.326589 4 C s 275 12.326843 10 C s 278 12.169162 10 C pz 103 -7.337213 4 C py 131 -6.655003 5 C px 247 5.511531 9 C px 133 5.425987 5 C pz Vector 127 Occ=0.000000D+00 E= 3.596506D-01 MO Center= 3.6D-02, -4.7D-01, 1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 7.005253 13 O s 391 -7.038977 14 O s 334 -6.117921 12 N px 249 5.869109 9 C pz 159 -4.877304 6 C s 72 4.485843 3 O s 131 4.277070 5 C px 133 -4.198764 5 C pz 278 -4.091943 10 C pz 304 4.050397 11 C s Vector 128 Occ=0.000000D+00 E= 3.664397D-01 MO Center= 8.9D-02, -8.3D-01, -1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 19.104420 11 C s 159 -12.680258 6 C s 275 -11.446336 10 C s 101 11.259420 4 C s 103 8.036388 4 C py 161 -7.982144 6 C py 335 7.696872 12 N py 132 -7.577740 5 C py 43 -7.218422 2 N s 131 7.044988 5 C px Vector 129 Occ=0.000000D+00 E= 3.703501D-01 MO Center= 1.1D-03, -7.9D-01, -6.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 13.845182 12 N s 247 12.148763 9 C px 304 11.457209 11 C s 276 -9.729949 10 C px 248 9.453574 9 C py 334 -8.800356 12 N px 391 -6.779457 14 O s 102 6.633498 4 C px 422 6.207848 15 C py 449 5.909667 17 H s Vector 130 Occ=0.000000D+00 E= 3.750267D-01 MO Center= 4.4D-02, 6.2D-01, -5.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -11.610066 4 C py 43 10.613197 2 N s 248 -7.131984 9 C py 277 6.955774 10 C py 304 -6.793617 11 C s 159 6.512719 6 C s 45 5.163989 2 N py 161 -5.050305 6 C py 278 4.786816 10 C pz 242 4.329105 9 C s Vector 131 Occ=0.000000D+00 E= 3.778356D-01 MO Center= 5.8D-03, -2.2D-02, -6.3D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.681852 2 N s 101 -8.757795 4 C s 248 8.631317 9 C py 278 7.858410 10 C pz 72 -6.963524 3 O s 277 -6.856274 10 C py 213 -6.445613 8 C s 159 5.922732 6 C s 276 -5.934022 10 C px 249 -5.814631 9 C pz Vector 132 Occ=0.000000D+00 E= 3.868435D-01 MO Center= -7.5D-01, 4.1D-01, 8.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 -21.054346 9 C py 43 19.710534 2 N s 72 -9.763117 3 O s 277 9.656088 10 C py 14 -9.084522 1 O s 304 8.844002 11 C s 391 -7.285099 14 O s 161 -6.987204 6 C py 130 5.996664 5 C s 101 5.892243 4 C s Vector 133 Occ=0.000000D+00 E= 3.960966D-01 MO Center= -5.9D-01, 1.8D-01, 4.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 -21.803622 12 N s 43 20.993125 2 N s 391 10.424647 14 O s 14 -9.587919 1 O s 72 -9.501055 3 O s 362 8.958665 13 O s 103 -8.613656 4 C py 248 -8.282550 9 C py 217 -6.808403 8 C s 219 -6.407027 8 C py Vector 134 Occ=0.000000D+00 E= 4.044662D-01 MO Center= -2.0D-02, 2.6D-01, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.821391 2 N s 103 -12.874489 4 C py 304 -12.815369 11 C s 101 -12.184173 4 C s 14 -11.596018 1 O s 159 9.056975 6 C s 278 8.403957 10 C pz 104 -8.264554 4 C pz 248 8.189753 9 C py 45 7.018250 2 N py Vector 135 Occ=0.000000D+00 E= 4.090733D-01 MO Center= -1.7D-01, -1.3D+00, -7.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 32.075287 12 N s 248 20.714177 9 C py 304 -11.601322 11 C s 335 -11.529667 12 N py 161 11.060386 6 C py 101 -10.584431 4 C s 362 -10.139013 13 O s 130 -8.367736 5 C s 391 -7.728697 14 O s 217 5.959359 8 C s Vector 136 Occ=0.000000D+00 E= 4.279525D-01 MO Center= 2.2D-01, 9.3D-02, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 17.728332 11 C s 43 11.493421 2 N s 159 -11.204647 6 C s 101 10.833865 4 C s 72 -9.743424 3 O s 333 -9.422798 12 N s 161 -9.340703 6 C py 248 -9.297852 9 C py 416 8.327562 15 C s 275 -8.098448 10 C s Vector 137 Occ=0.000000D+00 E= 4.392047D-01 MO Center= -4.0D-01, -3.1D-01, 5.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 16.721476 12 N s 362 -12.105769 13 O s 43 10.048293 2 N s 14 -9.469766 1 O s 304 5.827417 11 C s 469 -5.116927 19 H s 278 -4.826623 10 C pz 213 -4.757473 8 C s 271 -4.535447 10 C s 306 -4.352648 11 C py Vector 138 Occ=0.000000D+00 E= 4.426567D-01 MO Center= -2.0D-01, 6.4D-02, 2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 19.504611 11 C s 72 13.898871 3 O s 159 -13.686906 6 C s 391 9.256573 14 O s 44 9.175273 2 N px 101 9.001570 4 C s 14 -8.820981 1 O s 275 -8.861814 10 C s 43 -8.628697 2 N s 103 8.635343 4 C py Vector 139 Occ=0.000000D+00 E= 4.513403D-01 MO Center= 3.8D-01, -1.3D+00, -4.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 15.546036 11 C s 391 -13.483347 14 O s 159 -11.589339 6 C s 362 11.047859 13 O s 334 -9.003080 12 N px 43 -8.705567 2 N s 103 8.434260 4 C py 247 8.057328 9 C px 333 8.000229 12 N s 336 -7.267419 12 N pz Vector 140 Occ=0.000000D+00 E= 4.611512D-01 MO Center= -3.1D-01, 8.6D-02, 2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 21.729068 11 C s 159 -16.042077 6 C s 333 12.954531 12 N s 43 12.628739 2 N s 391 -12.230560 14 O s 275 -10.517571 10 C s 104 -8.218154 4 C pz 102 8.115726 4 C px 126 -8.148056 5 C s 334 -7.880997 12 N px Vector 141 Occ=0.000000D+00 E= 4.644486D-01 MO Center= 4.6D-02, -2.5D-01, 2.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 20.598093 12 N s 248 14.185203 9 C py 362 -14.231258 13 O s 43 13.635120 2 N s 72 -12.715190 3 O s 102 10.981681 4 C px 334 8.723942 12 N px 44 -8.568248 2 N px 391 7.806890 14 O s 249 -7.708970 9 C pz Vector 142 Occ=0.000000D+00 E= 4.730286D-01 MO Center= 1.0D-01, -1.2D-02, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 26.037060 11 C s 333 -17.601532 12 N s 101 16.667913 4 C s 159 -15.088064 6 C s 248 -13.567597 9 C py 275 -11.938965 10 C s 391 9.763678 14 O s 161 -9.380596 6 C py 276 8.959749 10 C px 300 7.438087 11 C s Vector 143 Occ=0.000000D+00 E= 4.864094D-01 MO Center= -2.9D-01, -5.8D-01, 1.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.862601 1 O s 362 -9.838776 13 O s 333 9.006821 12 N s 43 -8.842219 2 N s 72 -8.660627 3 O s 44 -8.054830 2 N px 104 5.218555 4 C pz 334 5.136123 12 N px 217 4.657164 8 C s 46 -4.213615 2 N pz Vector 144 Occ=0.000000D+00 E= 4.943269D-01 MO Center= -8.4D-01, 3.1D-01, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.739869 3 O s 14 -9.800954 1 O s 391 -8.802238 14 O s 44 8.707008 2 N px 333 8.369461 12 N s 159 -6.537320 6 C s 97 -5.815315 4 C s 304 5.675615 11 C s 278 -4.374447 10 C pz 276 4.187199 10 C px Vector 145 Occ=0.000000D+00 E= 5.018037D-01 MO Center= -1.3D-01, -4.4D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 247 7.473339 9 C px 248 4.633728 9 C py 276 -4.630112 10 C px 304 4.596602 11 C s 72 4.296037 3 O s 103 4.279797 4 C py 218 -4.297072 8 C px 43 -3.975378 2 N s 489 -3.919655 21 H s 249 -3.828640 9 C pz Vector 146 Occ=0.000000D+00 E= 5.042935D-01 MO Center= 7.9D-01, 7.6D-01, -4.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 16.653332 11 C s 159 -9.408605 6 C s 101 9.193877 4 C s 14 -9.125366 1 O s 275 -8.007484 10 C s 248 -7.861443 9 C py 102 7.665207 4 C px 161 -7.598983 6 C py 126 -7.444430 5 C s 333 -7.399362 12 N s Vector 147 Occ=0.000000D+00 E= 5.111118D-01 MO Center= 9.4D-02, -4.0D-01, -2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 17.224072 11 C s 159 -10.159692 6 C s 275 -7.831797 10 C s 362 7.361573 13 O s 247 7.231149 9 C px 101 5.575752 4 C s 336 -4.775072 12 N pz 242 -4.720967 9 C s 391 -4.359030 14 O s 218 -4.060412 8 C px Vector 148 Occ=0.000000D+00 E= 5.248378D-01 MO Center= -3.6D-01, -6.9D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 14.271767 11 C s 97 -9.216247 4 C s 333 -9.256834 12 N s 159 -8.432462 6 C s 101 6.403296 4 C s 300 6.369829 11 C s 275 -6.285559 10 C s 161 -5.178723 6 C py 271 5.023171 10 C s 102 4.745764 4 C px Vector 149 Occ=0.000000D+00 E= 5.276847D-01 MO Center= 1.0D-01, -5.2D-01, 1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 7.059788 9 C s 416 6.708419 15 C s 155 -5.018782 6 C s 249 -3.815888 9 C pz 43 3.512752 2 N s 300 3.466254 11 C s 247 3.292443 9 C px 335 -3.238053 12 N py 103 -2.839302 4 C py 213 -2.605914 8 C s Vector 150 Occ=0.000000D+00 E= 5.301935D-01 MO Center= 2.4D-01, 4.8D-02, 2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 14.554780 12 N s 248 12.738849 9 C py 159 -8.462823 6 C s 304 8.009272 11 C s 43 -7.058715 2 N s 103 7.081348 4 C py 130 -6.106819 5 C s 277 -5.887948 10 C py 247 5.395450 9 C px 213 -5.342727 8 C s Vector 151 Occ=0.000000D+00 E= 5.447772D-01 MO Center= 5.1D-01, 4.2D-01, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 8.683978 11 C s 159 -6.586413 6 C s 275 -4.657011 10 C s 101 4.103602 4 C s 72 3.993095 3 O s 44 3.848181 2 N px 97 -3.856445 4 C s 103 3.541035 4 C py 329 -3.447043 12 N s 276 3.232663 10 C px Vector 152 Occ=0.000000D+00 E= 5.526093D-01 MO Center= 5.0D-01, -7.5D-01, -4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 14.480325 11 C s 159 -12.329558 6 C s 278 -8.205423 10 C pz 101 8.080235 4 C s 275 -7.820941 10 C s 155 7.371180 6 C s 103 7.232707 4 C py 276 7.228991 10 C px 131 5.914512 5 C px 329 5.231279 12 N s Vector 153 Occ=0.000000D+00 E= 5.696092D-01 MO Center= 1.1D+00, -9.9D-01, -9.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 276 5.594456 10 C px 304 5.573270 11 C s 249 -4.940584 9 C pz 220 4.428542 8 C pz 247 -4.445962 9 C px 159 -4.229132 6 C s 101 3.591661 4 C s 131 3.443820 5 C px 218 3.301533 8 C px 97 3.261654 4 C s Vector 154 Occ=0.000000D+00 E= 5.730411D-01 MO Center= -5.6D-01, -4.2D-01, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 17.116184 11 C s 159 -14.666574 6 C s 276 14.339408 10 C px 101 11.984604 4 C s 275 -8.954173 10 C s 278 -8.220946 10 C pz 131 7.509169 5 C px 103 7.437837 4 C py 247 -5.632909 9 C px 362 -4.714702 13 O s Vector 155 Occ=0.000000D+00 E= 5.803508D-01 MO Center= 3.4D-01, -6.9D-01, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 15.360918 12 N s 248 11.784541 9 C py 97 10.260069 4 C s 416 -9.873180 15 C s 161 7.622302 6 C py 43 -7.511748 2 N s 304 -7.505888 11 C s 300 7.157656 11 C s 277 -5.920774 10 C py 391 -5.650112 14 O s Vector 156 Occ=0.000000D+00 E= 5.846345D-01 MO Center= -7.1D-02, -3.2D-01, 2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 7.415192 9 C py 242 -6.798850 9 C s 103 6.746527 4 C py 276 6.437272 10 C px 43 -6.381551 2 N s 159 -6.225192 6 C s 333 5.987439 12 N s 97 -5.818662 4 C s 300 -5.825439 11 C s 277 -5.533318 10 C py Vector 157 Occ=0.000000D+00 E= 5.851166D-01 MO Center= -3.9D-01, 2.7D-02, 4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.845458 2 N s 126 -6.933615 5 C s 155 6.465792 6 C s 14 -5.318014 1 O s 271 4.826517 10 C s 272 -4.400358 10 C px 333 3.675054 12 N s 97 -3.567539 4 C s 247 3.341866 9 C px 102 3.130589 4 C px Vector 158 Occ=0.000000D+00 E= 5.973907D-01 MO Center= -1.4D-02, 6.7D-02, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.870907 2 N s 300 8.465280 11 C s 271 -5.870432 10 C s 155 -5.484744 6 C s 333 5.027536 12 N s 103 -4.187333 4 C py 242 4.078105 9 C s 14 -3.725665 1 O s 161 -3.682915 6 C py 104 -3.313494 4 C pz Vector 159 Occ=0.000000D+00 E= 6.096511D-01 MO Center= -4.6D-02, -5.9D-01, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 15.509121 11 C s 333 -13.012843 12 N s 159 -11.392447 6 C s 101 10.312984 4 C s 242 9.972965 9 C s 300 9.005490 11 C s 278 -7.034805 10 C pz 43 -6.131205 2 N s 275 -6.054615 10 C s 362 5.896098 13 O s Vector 160 Occ=0.000000D+00 E= 6.192977D-01 MO Center= 5.5D-01, -1.4D-01, -5.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.849315 5 C s 155 -5.482342 6 C s 278 4.587927 10 C pz 300 -3.661043 11 C s 101 -3.498729 4 C s 72 3.210004 3 O s 43 -3.101680 2 N s 159 3.073698 6 C s 334 2.923783 12 N px 104 -2.904530 4 C pz Vector 161 Occ=0.000000D+00 E= 6.238108D-01 MO Center= 6.1D-02, 9.8D-02, 4.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.735327 2 N s 304 11.555884 11 C s 333 -8.262168 12 N s 300 6.216061 11 C s 247 5.925631 9 C px 329 5.747744 12 N s 159 -5.309504 6 C s 218 -5.097308 8 C px 72 -4.795374 3 O s 416 -4.737618 15 C s Vector 162 Occ=0.000000D+00 E= 6.291464D-01 MO Center= 8.1D-01, 7.2D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 22.291828 11 C s 101 16.345341 4 C s 159 -14.597864 6 C s 161 -13.734518 6 C py 276 11.512757 10 C px 131 11.453238 5 C px 248 -11.297007 9 C py 278 -11.128848 10 C pz 277 10.835347 10 C py 275 -10.322689 10 C s Vector 163 Occ=0.000000D+00 E= 6.364170D-01 MO Center= 2.6D-01, -3.3D-01, -2.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 17.687655 12 N s 304 14.033064 11 C s 242 -11.429710 9 C s 101 10.706261 4 C s 159 -10.499839 6 C s 43 -9.493141 2 N s 276 8.011153 10 C px 391 -6.708638 14 O s 275 -6.280961 10 C s 278 -6.166661 10 C pz Vector 164 Occ=0.000000D+00 E= 6.444899D-01 MO Center= 2.0D-01, 3.3D-02, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 9.814191 11 C s 304 9.096065 11 C s 155 6.206843 6 C s 126 -6.152763 5 C s 329 -5.989576 12 N s 159 -3.898297 6 C s 272 3.803282 10 C px 478 -3.795067 20 H s 271 -3.496088 10 C s 97 -3.335355 4 C s Vector 165 Occ=0.000000D+00 E= 6.562002D-01 MO Center= 2.9D-01, 6.7D-02, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 12.987582 11 C s 159 -8.755000 6 C s 213 -7.428271 8 C s 275 -7.289129 10 C s 101 7.082126 4 C s 278 -6.865633 10 C pz 161 -6.681192 6 C py 43 6.607001 2 N s 131 5.906690 5 C px 276 5.275670 10 C px Vector 166 Occ=0.000000D+00 E= 6.625487D-01 MO Center= 5.8D-01, 2.1D-01, -7.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 14.660494 6 C s 304 -13.869911 11 C s 159 7.673009 6 C s 213 -6.733706 8 C s 300 -6.321720 11 C s 43 5.136305 2 N s 101 -5.077743 4 C s 275 4.940267 10 C s 188 -4.878772 7 O s 39 -3.970823 2 N s Vector 167 Occ=0.000000D+00 E= 6.697175D-01 MO Center= 4.7D-01, -1.1D-01, -3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 10.200139 11 C s 300 7.043920 11 C s 422 6.934762 15 C py 159 -6.489893 6 C s 247 5.679299 9 C px 39 -5.614515 2 N s 449 5.244516 17 H s 242 -5.121743 9 C s 161 4.991611 6 C py 155 4.855728 6 C s Vector 168 Occ=0.000000D+00 E= 6.767421D-01 MO Center= 1.2D-02, 3.1D-01, -8.4D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 8.470197 11 C s 391 -5.576204 14 O s 362 4.696649 13 O s 336 -4.436816 12 N pz 159 -4.312820 6 C s 334 -4.051035 12 N px 213 -3.505591 8 C s 249 3.289041 9 C pz 275 -3.169953 10 C s 44 3.148965 2 N px Vector 169 Occ=0.000000D+00 E= 6.829109D-01 MO Center= 1.1D-02, -5.7D-01, -1.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.648099 2 N s 271 -6.049428 10 C s 336 -4.478703 12 N pz 391 -4.464792 14 O s 334 -4.168973 12 N px 304 -3.823049 11 C s 97 -3.737996 4 C s 300 3.617949 11 C s 362 3.332265 13 O s 422 3.118386 15 C py Vector 170 Occ=0.000000D+00 E= 6.887351D-01 MO Center= 8.2D-03, -4.5D-01, 6.0D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 11.958704 11 C s 159 -7.528808 6 C s 271 7.338741 10 C s 103 6.736611 4 C py 275 -5.722958 10 C s 333 5.229801 12 N s 131 4.872915 5 C px 101 4.626091 4 C s 278 -4.255099 10 C pz 334 -4.269296 12 N px Vector 171 Occ=0.000000D+00 E= 6.933634D-01 MO Center= 7.0D-01, -4.7D-01, -4.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 13.101443 12 N s 242 -9.932784 9 C s 271 7.312905 10 C s 132 -6.869628 5 C py 276 -6.854430 10 C px 126 -6.648819 5 C s 421 6.567435 15 C px 213 5.993586 8 C s 43 5.856095 2 N s 422 5.677101 15 C py Vector 172 Occ=0.000000D+00 E= 6.990904D-01 MO Center= 3.0D-01, -1.5D-01, -4.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.727153 8 C s 276 6.158953 10 C px 300 -5.696252 11 C s 247 -4.951145 9 C px 304 -4.772388 11 C s 126 -4.251905 5 C s 43 3.352138 2 N s 157 3.356753 6 C py 478 3.259788 20 H s 391 3.141204 14 O s Vector 173 Occ=0.000000D+00 E= 7.045046D-01 MO Center= 5.4D-01, -9.5D-02, -1.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 8.738510 10 C pz 276 -7.535662 10 C px 362 -7.552988 13 O s 159 6.532282 6 C s 249 -6.094601 9 C pz 248 -5.859053 9 C py 97 -5.517489 4 C s 333 5.267857 12 N s 126 5.213320 5 C s 334 5.063485 12 N px Vector 174 Occ=0.000000D+00 E= 7.138116D-01 MO Center= 9.1D-01, -4.2D-01, -5.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 11.110488 15 C s 304 -9.210220 11 C s 333 -8.893064 12 N s 159 8.617178 6 C s 242 -7.370087 9 C s 248 -7.071328 9 C py 213 -6.014041 8 C s 275 5.548529 10 C s 276 -5.503260 10 C px 214 -5.333850 8 C px Vector 175 Occ=0.000000D+00 E= 7.263368D-01 MO Center= 4.8D-01, -1.2D-01, -2.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 12.301082 15 C s 213 -11.122737 8 C s 304 7.955035 11 C s 215 5.119024 8 C py 249 -5.071967 9 C pz 418 4.255717 15 C py 220 3.911154 8 C pz 14 -3.548119 1 O s 278 3.314440 10 C pz 333 -3.295768 12 N s Vector 176 Occ=0.000000D+00 E= 7.284771D-01 MO Center= -4.4D-01, 8.7D-01, 2.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.308675 4 C s 242 10.002035 9 C s 39 8.218568 2 N s 43 -6.993041 2 N s 213 -6.859914 8 C s 155 6.712670 6 C s 271 -6.423379 10 C s 126 -6.226742 5 C s 278 5.679085 10 C pz 300 -4.516010 11 C s Vector 177 Occ=0.000000D+00 E= 7.588981D-01 MO Center= -5.5D-02, -7.4D-01, -2.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 9.260831 8 C s 304 -9.011693 11 C s 97 8.915912 4 C s 159 8.384897 6 C s 278 8.222090 10 C pz 103 -7.399057 4 C py 416 -7.004716 15 C s 126 -6.254934 5 C s 277 6.067256 10 C py 275 5.792206 10 C s Vector 178 Occ=0.000000D+00 E= 7.673202D-01 MO Center= 3.4D-01, 1.3D-01, -5.3D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 13.495794 11 C s 159 -12.134959 6 C s 126 9.310623 5 C s 300 -8.909543 11 C s 276 8.135932 10 C px 275 -7.261385 10 C s 97 -6.711575 4 C s 101 5.780793 4 C s 272 -5.094807 10 C px 155 -4.998275 6 C s Vector 179 Occ=0.000000D+00 E= 7.827153D-01 MO Center= 2.0D-01, -1.1D+00, -1.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.031155 10 C s 242 -8.930870 9 C s 243 6.630086 9 C px 273 -5.674544 10 C py 334 5.632481 12 N px 247 -5.409979 9 C px 126 4.992964 5 C s 276 4.865593 10 C px 245 -4.416372 9 C pz 416 -4.383723 15 C s Vector 180 Occ=0.000000D+00 E= 7.874781D-01 MO Center= 2.3D-01, 7.6D-02, 1.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.754941 10 C s 333 -9.779345 12 N s 126 8.297607 5 C s 242 -6.209311 9 C s 416 -5.749928 15 C s 155 -5.425871 6 C s 362 5.220051 13 O s 97 -4.601313 4 C s 159 -4.189768 6 C s 213 4.100856 8 C s Vector 181 Occ=0.000000D+00 E= 8.008001D-01 MO Center= -4.9D-01, 1.0D+00, 2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.693546 2 N s 271 7.023658 10 C s 333 5.588046 12 N s 72 -5.449367 3 O s 99 4.211897 4 C py 304 4.078010 11 C s 242 -3.741957 9 C s 14 -3.628197 1 O s 300 -3.565268 11 C s 157 -3.377471 6 C py Vector 182 Occ=0.000000D+00 E= 8.122446D-01 MO Center= -6.8D-01, 3.6D-01, 4.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.766330 5 C s 271 -8.957704 10 C s 97 -6.479369 4 C s 43 6.372976 2 N s 244 5.709750 9 C py 98 -4.849760 4 C px 72 -4.708274 3 O s 39 -4.341016 2 N s 45 -3.410548 2 N py 128 -3.105964 5 C py Vector 183 Occ=0.000000D+00 E= 8.216806D-01 MO Center= -2.2D-01, -8.6D-01, 9.8D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 9.807367 9 C py 248 -9.132712 9 C py 333 -8.472773 12 N s 271 -8.329766 10 C s 300 -7.737569 11 C s 242 6.660134 9 C s 272 -6.559268 10 C px 155 5.200887 6 C s 362 4.983972 13 O s 277 4.639273 10 C py Vector 184 Occ=0.000000D+00 E= 8.392669D-01 MO Center= -2.9D-01, 9.1D-01, 1.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 11.300073 11 C s 213 -8.914996 8 C s 271 8.619985 10 C s 333 -7.681720 12 N s 159 -7.624383 6 C s 99 7.419831 4 C py 39 -7.376763 2 N s 101 7.352130 4 C s 416 6.876025 15 C s 276 6.708552 10 C px Vector 185 Occ=0.000000D+00 E= 8.464969D-01 MO Center= 3.4D-01, -4.6D-01, -3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 13.115438 11 C s 97 -8.508013 4 C s 272 7.395040 10 C px 43 6.513328 2 N s 213 -6.145012 8 C s 72 -5.913580 3 O s 242 -5.674854 9 C s 276 -5.673537 10 C px 274 -5.374824 10 C pz 329 5.070495 12 N s Vector 186 Occ=0.000000D+00 E= 8.623410D-01 MO Center= 9.2D-02, 4.0D-01, -4.6D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.967820 5 C s 213 9.846914 8 C s 98 -8.484834 4 C px 242 -8.064867 9 C s 273 -7.381923 10 C py 127 -6.640969 5 C px 99 -6.577179 4 C py 156 5.318274 6 C px 157 5.299966 6 C py 100 4.865221 4 C pz Vector 187 Occ=0.000000D+00 E= 8.804484D-01 MO Center= 6.7D-01, -4.3D-01, -5.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.817951 5 C s 271 -9.113110 10 C s 156 8.220158 6 C px 97 -7.968534 4 C s 333 6.207529 12 N s 188 -6.101156 7 O s 158 -5.736304 6 C pz 213 5.096137 8 C s 242 4.693172 9 C s 273 4.666938 10 C py Vector 188 Occ=0.000000D+00 E= 8.876972D-01 MO Center= -1.5D-01, 3.1D-01, 3.4D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 8.961197 11 C s 159 -7.278186 6 C s 213 7.008426 8 C s 101 5.613223 4 C s 300 5.242596 11 C s 271 -4.920415 10 C s 157 4.868665 6 C py 278 -4.541519 10 C pz 391 -4.555634 14 O s 275 -4.517565 10 C s Vector 189 Occ=0.000000D+00 E= 9.033130D-01 MO Center= 1.7D-01, -3.7D-01, -1.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.072138 5 C s 98 -5.391430 4 C px 333 5.120485 12 N s 271 -4.239883 10 C s 362 -4.034635 13 O s 242 3.992134 9 C s 273 -3.526149 10 C py 184 3.505513 7 O s 97 -3.371485 4 C s 277 3.367549 10 C py Vector 190 Occ=0.000000D+00 E= 9.091415D-01 MO Center= 3.1D-01, 5.7D-01, -4.2D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -10.803062 8 C s 126 10.711858 5 C s 43 -8.704346 2 N s 98 -5.076274 4 C px 416 4.991544 15 C s 159 -4.559311 6 C s 248 4.348365 9 C py 157 -4.238934 6 C py 273 -4.237327 10 C py 333 4.231806 12 N s Vector 191 Occ=0.000000D+00 E= 9.196739D-01 MO Center= -2.8D-02, -2.4D-02, 3.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 9.104759 11 C s 126 -5.993806 5 C s 159 -5.087304 6 C s 213 -4.909764 8 C s 273 4.756827 10 C py 157 -4.515899 6 C py 98 4.256964 4 C px 127 4.030639 5 C px 271 -4.014219 10 C s 275 -4.026492 10 C s Vector 192 Occ=0.000000D+00 E= 9.456958D-01 MO Center= -2.3D-01, -1.8D-01, 1.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 8.073134 11 C s 213 -7.695160 8 C s 97 7.205244 4 C s 126 -5.609091 5 C s 271 -5.049514 10 C s 43 4.707499 2 N s 156 -4.329980 6 C px 242 4.112387 9 C s 276 -3.597624 10 C px 128 3.447742 5 C py Vector 193 Occ=0.000000D+00 E= 9.534703D-01 MO Center= -4.4D-01, 4.1D-01, 4.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 9.928405 8 C s 155 -8.046191 6 C s 126 7.275418 5 C s 242 -6.442652 9 C s 43 -5.662295 2 N s 128 -4.911714 5 C py 156 4.839001 6 C px 159 -4.112863 6 C s 304 3.859269 11 C s 97 -3.302842 4 C s Vector 194 Occ=0.000000D+00 E= 9.693389D-01 MO Center= -1.9D-01, -2.3D-01, -2.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 273 6.684880 10 C py 300 4.290711 11 C s 214 -4.129460 8 C px 99 3.892804 4 C py 157 -3.650815 6 C py 216 3.476249 8 C pz 243 -3.038079 9 C px 155 2.935441 6 C s 97 -2.895665 4 C s 276 2.905967 10 C px Vector 195 Occ=0.000000D+00 E= 9.794443D-01 MO Center= 4.6D-01, -6.7D-01, -6.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 7.803617 8 C py 300 6.695395 11 C s 273 -6.615168 10 C py 155 -6.476233 6 C s 271 -6.041095 10 C s 98 -5.151204 4 C px 214 4.786075 8 C px 243 4.523685 9 C px 304 4.474447 11 C s 157 4.334649 6 C py Vector 196 Occ=0.000000D+00 E= 9.908601D-01 MO Center= 4.7D-01, -6.9D-01, -4.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 5.456502 11 C s 333 -4.827039 12 N s 126 4.644908 5 C s 159 -4.196145 6 C s 300 3.845525 11 C s 101 3.821542 4 C s 97 -3.401607 4 C s 278 -3.327330 10 C pz 155 -3.269695 6 C s 161 -2.847564 6 C py Vector 197 Occ=0.000000D+00 E= 9.961301D-01 MO Center= -2.2D-01, 4.8D-01, 2.1D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -11.150728 10 C s 97 10.878415 4 C s 213 -8.241891 8 C s 416 6.557783 15 C s 214 -5.949877 8 C px 242 5.930929 9 C s 274 4.341833 10 C pz 157 -4.205118 6 C py 272 -4.084902 10 C px 216 3.901559 8 C pz Vector 198 Occ=0.000000D+00 E= 1.001638D+00 MO Center= 5.6D-01, -1.5D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 8.210290 11 C s 159 -6.052959 6 C s 242 5.084905 9 C s 101 4.137031 4 C s 275 -4.130651 10 C s 155 -3.331672 6 C s 276 3.321771 10 C px 215 2.876932 8 C py 39 2.837601 2 N s 271 -2.831540 10 C s Vector 199 Occ=0.000000D+00 E= 1.012718D+00 MO Center= 4.1D-01, -5.2D-02, -8.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 8.447871 8 C py 242 5.474060 9 C s 416 5.285671 15 C s 244 -4.337878 9 C py 155 -4.260991 6 C s 157 4.095900 6 C py 304 -3.543772 11 C s 127 -2.929470 5 C px 243 2.846584 9 C px 159 2.568964 6 C s Vector 200 Occ=0.000000D+00 E= 1.026438D+00 MO Center= 1.9D-02, -6.8D-01, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -8.620072 11 C s 243 7.918256 9 C px 273 -7.385308 10 C py 214 7.090249 8 C px 242 6.023017 9 C s 101 -5.560149 4 C s 248 5.345546 9 C py 245 -5.260638 9 C pz 159 5.117464 6 C s 155 -5.010372 6 C s Vector 201 Occ=0.000000D+00 E= 1.042080D+00 MO Center= -3.7D-01, 1.3D+00, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.259796 5 C s 304 -7.271322 11 C s 155 -6.496021 6 C s 14 5.352859 1 O s 97 -4.645518 4 C s 215 4.592151 8 C py 39 -4.497575 2 N s 159 4.231892 6 C s 72 4.032163 3 O s 300 -3.459993 11 C s Vector 202 Occ=0.000000D+00 E= 1.046104D+00 MO Center= 3.4D-01, 5.4D-02, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 12.147102 9 C s 214 6.848941 8 C px 416 -5.963132 15 C s 155 -5.645842 6 C s 216 -5.403591 8 C pz 128 -4.481807 5 C py 39 -4.263111 2 N s 99 4.075961 4 C py 126 3.873205 5 C s 103 3.693517 4 C py Vector 203 Occ=0.000000D+00 E= 1.060630D+00 MO Center= -2.5D-01, -3.4D-01, 5.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.590357 8 C s 72 -3.985721 3 O s 43 3.907252 2 N s 14 -3.836490 1 O s 97 -3.205866 4 C s 416 -3.114059 15 C s 99 3.031728 4 C py 214 2.331940 8 C px 304 2.186461 11 C s 155 -2.153151 6 C s Vector 204 Occ=0.000000D+00 E= 1.068436D+00 MO Center= -2.4D-01, -7.5D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.870510 8 C py 248 -6.747313 9 C py 333 -5.629293 12 N s 416 5.003828 15 C s 242 -3.979862 9 C s 271 3.297334 10 C s 157 3.061647 6 C py 244 -2.944659 9 C py 159 2.881920 6 C s 130 2.780007 5 C s Vector 205 Occ=0.000000D+00 E= 1.070399D+00 MO Center= 7.0D-01, -5.7D-01, -4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 6.050587 8 C px 242 6.067504 9 C s 157 4.175374 6 C py 97 -4.082655 4 C s 216 -3.877428 8 C pz 243 3.841064 9 C px 362 -3.503690 13 O s 333 3.240995 12 N s 329 3.146691 12 N s 155 -3.092418 6 C s Vector 206 Occ=0.000000D+00 E= 1.084127D+00 MO Center= -4.2D-01, 1.6D-01, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.054415 10 C s 97 -7.163948 4 C s 126 7.089412 5 C s 304 -5.218651 11 C s 159 4.380819 6 C s 127 -3.953412 5 C px 214 3.741859 8 C px 242 3.415183 9 C s 98 -3.175962 4 C px 278 3.097090 10 C pz Vector 207 Occ=0.000000D+00 E= 1.085744D+00 MO Center= 1.2D+00, -2.5D-01, -9.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 5.448503 11 C s 126 5.305342 5 C s 160 4.652701 6 C px 188 -4.579412 7 O s 242 -4.018747 9 C s 247 3.975770 9 C px 14 -3.561021 1 O s 101 2.785481 4 C s 218 -2.775225 8 C px 159 -2.655778 6 C s Vector 208 Occ=0.000000D+00 E= 1.091089D+00 MO Center= -8.4D-02, 4.0D-01, 1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 273 7.700429 10 C py 99 6.384368 4 C py 304 6.228197 11 C s 72 5.772705 3 O s 159 -5.778579 6 C s 300 5.732371 11 C s 271 4.178790 10 C s 127 4.020327 5 C px 276 3.894508 10 C px 215 -3.693186 8 C py Vector 209 Occ=0.000000D+00 E= 1.095230D+00 MO Center= -4.0D-01, 9.0D-01, 5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.982801 2 N s 103 -8.365348 4 C py 155 7.445288 6 C s 126 -6.878258 5 C s 242 6.400831 9 C s 101 -6.050993 4 C s 271 -6.000237 10 C s 159 5.782147 6 C s 276 -5.646465 10 C px 215 -5.004196 8 C py Vector 210 Occ=0.000000D+00 E= 1.110034D+00 MO Center= 1.4D-01, 6.6D-01, 2.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 10.119523 6 C s 242 -7.971118 9 C s 126 -7.927669 5 C s 97 7.238691 4 C s 214 -5.631412 8 C px 128 4.036032 5 C py 416 3.669502 15 C s 216 3.544436 8 C pz 300 -3.006413 11 C s 418 2.791912 15 C py Vector 211 Occ=0.000000D+00 E= 1.110677D+00 MO Center= -1.9D-01, -7.1D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 7.853129 11 C s 391 -7.371828 14 O s 248 -6.664694 9 C py 101 5.610594 4 C s 271 4.494248 10 C s 155 -4.431464 6 C s 159 -4.134530 6 C s 278 -4.111790 10 C pz 275 -3.599127 10 C s 131 3.580851 5 C px Vector 212 Occ=0.000000D+00 E= 1.121818D+00 MO Center= -3.6D-01, -7.5D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 7.831895 9 C s 391 7.408667 14 O s 304 -7.151495 11 C s 362 -7.183401 13 O s 43 -6.314864 2 N s 126 -5.584854 5 C s 159 4.748521 6 C s 334 4.678459 12 N px 271 -4.593542 10 C s 336 3.809023 12 N pz Vector 213 Occ=0.000000D+00 E= 1.127999D+00 MO Center= -2.3D-01, 3.9D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 12.251016 9 C s 97 11.518584 4 C s 271 -9.122639 10 C s 213 -8.044808 8 C s 214 7.285450 8 C px 43 6.990009 2 N s 273 -7.018598 10 C py 14 -5.895139 1 O s 243 5.352276 9 C px 99 -5.313695 4 C py Vector 214 Occ=0.000000D+00 E= 1.131152D+00 MO Center= 1.2D+00, 4.5D-01, -6.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 7.002644 9 C s 213 -4.873793 8 C s 300 -4.211806 11 C s 103 -3.920575 4 C py 272 -3.859847 10 C px 97 3.715625 4 C s 274 3.251438 10 C pz 159 3.189670 6 C s 101 -3.130991 4 C s 278 2.803669 10 C pz Vector 215 Occ=0.000000D+00 E= 1.132730D+00 MO Center= 2.2D-03, -1.3D+00, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 14.625210 9 C s 248 11.343978 9 C py 362 10.448773 13 O s 126 -9.890579 5 C s 271 -7.495890 10 C s 214 6.501562 8 C px 272 -5.682158 10 C px 244 5.605556 9 C py 391 5.561228 14 O s 416 -5.518651 15 C s Vector 216 Occ=0.000000D+00 E= 1.142178D+00 MO Center= -2.1D-01, -1.6D-01, -7.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -9.224123 11 C s 126 9.175649 5 C s 242 -8.141179 9 C s 300 -6.940955 11 C s 271 5.679781 10 C s 101 -5.532473 4 C s 159 5.261310 6 C s 273 -4.147771 10 C py 275 4.100069 10 C s 248 3.647766 9 C py Vector 217 Occ=0.000000D+00 E= 1.152631D+00 MO Center= -7.2D-02, 6.2D-01, 8.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.054082 2 N s 242 -9.888260 9 C s 213 6.890915 8 C s 362 -5.810540 13 O s 103 -4.872468 4 C py 72 -4.799807 3 O s 333 4.673265 12 N s 271 4.451327 10 C s 391 4.458166 14 O s 97 -3.225886 4 C s Vector 218 Occ=0.000000D+00 E= 1.155101D+00 MO Center= -3.6D-01, -1.1D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.428845 2 N s 155 -5.355072 6 C s 242 5.328962 9 C s 72 -4.411915 3 O s 126 4.018646 5 C s 97 -3.535875 4 C s 271 3.301829 10 C s 213 -3.147442 8 C s 300 -3.011564 11 C s 391 2.939955 14 O s Vector 219 Occ=0.000000D+00 E= 1.161857D+00 MO Center= 2.7D-01, 7.7D-01, -2.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.453016 10 C s 43 10.199981 2 N s 97 -9.662174 4 C s 242 -9.245090 9 C s 99 7.506311 4 C py 155 -7.069208 6 C s 391 -6.569592 14 O s 273 6.201607 10 C py 103 -5.211851 4 C py 214 -4.910014 8 C px Vector 220 Occ=0.000000D+00 E= 1.167272D+00 MO Center= -1.8D-01, -4.3D-01, -8.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 23.295708 9 C s 271 -19.446354 10 C s 391 -11.972530 14 O s 333 11.180734 12 N s 155 9.023283 6 C s 214 8.769118 8 C px 213 -8.233238 8 C s 244 7.851213 9 C py 126 -7.244539 5 C s 272 -6.675494 10 C px Vector 221 Occ=0.000000D+00 E= 1.173917D+00 MO Center= -3.7D-01, 8.4D-01, 4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 18.549012 6 C s 271 -18.301642 10 C s 97 17.794218 4 C s 126 -14.935726 5 C s 333 11.258229 12 N s 14 -10.289575 1 O s 304 -9.443974 11 C s 99 -8.839291 4 C py 213 -8.675186 8 C s 272 -8.701580 10 C px Vector 222 Occ=0.000000D+00 E= 1.178969D+00 MO Center= -1.7D-01, -3.5D-01, 6.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.694214 4 C s 391 -7.644419 14 O s 333 7.469497 12 N s 248 7.039842 9 C py 72 -5.909301 3 O s 155 5.928172 6 C s 271 -5.863358 10 C s 362 5.847318 13 O s 126 -5.626970 5 C s 213 -5.435829 8 C s Vector 223 Occ=0.000000D+00 E= 1.185451D+00 MO Center= 2.7D-01, -5.9D-01, 1.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 14.028843 12 N s 155 -11.068980 6 C s 97 -10.332305 4 C s 362 -8.332752 13 O s 43 8.252360 2 N s 213 5.706538 8 C s 215 5.678831 8 C py 248 5.504662 9 C py 416 5.042866 15 C s 101 -4.506373 4 C s Vector 224 Occ=0.000000D+00 E= 1.190502D+00 MO Center= 3.5D-01, -6.7D-01, -5.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 12.794677 13 O s 155 -8.851637 6 C s 248 -7.172517 9 C py 333 -7.108546 12 N s 43 6.807085 2 N s 14 -6.699334 1 O s 391 -6.572658 14 O s 273 -6.186016 10 C py 336 -6.047860 12 N pz 334 -5.699101 12 N px Vector 225 Occ=0.000000D+00 E= 1.196305D+00 MO Center= 3.4D-02, 1.8D-01, -3.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.462028 5 C s 97 -11.687391 4 C s 72 11.307294 3 O s 213 7.030347 8 C s 43 -6.819942 2 N s 44 6.632335 2 N px 416 6.079481 15 C s 128 -5.760866 5 C py 14 -5.688714 1 O s 98 -5.690604 4 C px Vector 226 Occ=0.000000D+00 E= 1.205580D+00 MO Center= -6.2D-01, -2.0D-01, 6.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 21.760887 12 N s 43 -15.042920 2 N s 72 14.549829 3 O s 271 13.705394 10 C s 248 13.304532 9 C py 155 -12.965892 6 C s 391 -10.068232 14 O s 97 -9.750574 4 C s 44 7.317003 2 N px 242 -7.029857 9 C s Vector 227 Occ=0.000000D+00 E= 1.208311D+00 MO Center= -3.8D-01, -1.8D-02, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 13.716480 12 N s 97 12.654232 4 C s 14 12.179423 1 O s 271 -8.775975 10 C s 273 -8.140298 10 C py 43 -8.061948 2 N s 72 -6.970841 3 O s 99 -6.820906 4 C py 391 -6.742123 14 O s 44 -6.640544 2 N px Vector 228 Occ=0.000000D+00 E= 1.215025D+00 MO Center= -2.5D-01, -1.5D+00, -5.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -10.957974 13 O s 97 10.795563 4 C s 242 8.050237 9 C s 213 -7.709066 8 C s 126 -7.333709 5 C s 391 6.839066 14 O s 243 6.127521 9 C px 336 5.761245 12 N pz 300 -5.241230 11 C s 273 -4.939071 10 C py Vector 229 Occ=0.000000D+00 E= 1.228081D+00 MO Center= -1.1D-01, 3.0D-01, 2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 17.607758 11 C s 159 -12.520221 6 C s 416 -10.063378 15 C s 101 8.788470 4 C s 155 8.210990 6 C s 213 -7.895336 8 C s 275 -7.890864 10 C s 214 7.285270 8 C px 276 6.911070 10 C px 300 6.714322 11 C s Vector 230 Occ=0.000000D+00 E= 1.236154D+00 MO Center= -2.0D-03, 1.0D-01, 5.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -7.484441 5 C s 97 7.038730 4 C s 155 5.354808 6 C s 14 4.520166 1 O s 127 4.072394 5 C px 43 -3.902071 2 N s 10 -3.794600 1 O s 242 3.465084 9 C s 391 3.466555 14 O s 98 3.224922 4 C px Vector 231 Occ=0.000000D+00 E= 1.252555D+00 MO Center= 5.1D-01, 3.6D-01, -3.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 14.022999 9 C s 126 -12.373005 5 C s 271 -10.774321 10 C s 155 7.888757 6 C s 304 6.373376 11 C s 97 -5.641128 4 C s 156 -5.185148 6 C px 43 5.014123 2 N s 244 4.936147 9 C py 128 4.866227 5 C py Vector 232 Occ=0.000000D+00 E= 1.262561D+00 MO Center= -3.4D-01, 1.9D-01, 1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.484770 4 C s 213 -11.772662 8 C s 43 -11.317251 2 N s 333 9.594487 12 N s 155 8.006273 6 C s 300 -7.074341 11 C s 391 -6.085408 14 O s 103 5.820919 4 C py 126 -5.846464 5 C s 39 5.341784 2 N s Vector 233 Occ=0.000000D+00 E= 1.265929D+00 MO Center= -1.5D-01, -2.4D-02, 2.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 11.569610 6 C s 244 8.947712 9 C py 272 -8.204692 10 C px 213 -8.037790 8 C s 215 -7.793478 8 C py 97 7.749072 4 C s 300 -7.110083 11 C s 333 6.688702 12 N s 271 -5.849540 10 C s 362 -5.748489 13 O s Vector 234 Occ=0.000000D+00 E= 1.273258D+00 MO Center= -6.8D-02, -4.2D-01, -6.5D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.277316 4 C s 333 -9.878406 12 N s 126 -8.437632 5 C s 271 7.754065 10 C s 273 -7.715809 10 C py 362 7.541512 13 O s 72 7.047526 3 O s 243 6.196817 9 C px 213 -5.882621 8 C s 387 5.177198 14 O s Vector 235 Occ=0.000000D+00 E= 1.283846D+00 MO Center= 3.2D-01, 4.7D-01, -9.8D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.103522 5 C s 97 -8.698226 4 C s 156 7.540129 6 C px 43 -6.387721 2 N s 101 6.330377 4 C s 248 -6.109539 9 C py 215 6.001837 8 C py 72 5.954411 3 O s 184 -5.563105 7 O s 333 -5.421413 12 N s Vector 236 Occ=0.000000D+00 E= 1.293023D+00 MO Center= -4.3D-02, -8.9D-01, 1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 15.421888 11 C s 159 -12.254297 6 C s 101 11.546699 4 C s 242 -10.672202 9 C s 97 -10.404994 4 C s 271 9.388423 10 C s 362 8.975588 13 O s 333 -8.330723 12 N s 275 -7.800224 10 C s 358 -7.771625 13 O s Vector 237 Occ=0.000000D+00 E= 1.302541D+00 MO Center= 1.6D-01, 6.2D-01, -8.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.792336 4 C s 126 -12.714245 5 C s 271 -11.857669 10 C s 333 8.726616 12 N s 213 -7.339495 8 C s 10 6.119312 1 O s 14 -5.942796 1 O s 155 -5.955869 6 C s 242 5.835265 9 C s 156 -4.925795 6 C px Vector 238 Occ=0.000000D+00 E= 1.306900D+00 MO Center= 3.7D-01, 7.8D-01, -1.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -19.950218 6 C s 126 19.193388 5 C s 304 -9.566923 11 C s 14 9.512607 1 O s 43 -8.676361 2 N s 213 8.418041 8 C s 215 7.490062 8 C py 97 -6.726806 4 C s 272 6.580742 10 C px 244 -6.274552 9 C py Vector 239 Occ=0.000000D+00 E= 1.311448D+00 MO Center= -2.3D-01, -5.1D-01, 8.2D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -17.775654 11 C s 126 17.474758 5 C s 97 -14.704657 4 C s 213 11.433552 8 C s 159 10.043678 6 C s 101 -8.480668 4 C s 333 8.500950 12 N s 155 -8.172625 6 C s 275 7.713835 10 C s 128 -7.077354 5 C py Vector 240 Occ=0.000000D+00 E= 1.326490D+00 MO Center= -1.6D-01, 3.5D-01, 5.4D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 6.537158 12 N s 242 -5.968470 9 C s 68 -5.762748 3 O s 416 -5.643195 15 C s 272 5.268145 10 C px 304 -4.766965 11 C s 273 -4.429263 10 C py 300 4.159035 11 C s 97 3.987603 4 C s 244 -3.702382 9 C py Vector 241 Occ=0.000000D+00 E= 1.342093D+00 MO Center= 4.9D-02, 3.8D-01, 9.5D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 11.420232 8 C s 242 -8.626997 9 C s 97 6.943359 4 C s 99 -6.255459 4 C py 157 6.071616 6 C py 215 5.920438 8 C py 300 -5.191012 11 C s 271 -5.069581 10 C s 10 4.225761 1 O s 127 -4.215585 5 C px Vector 242 Occ=0.000000D+00 E= 1.349107D+00 MO Center= 5.4D-01, -7.1D-01, -4.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 10.346725 8 C s 215 -9.510807 8 C py 271 -9.189461 10 C s 155 7.114286 6 C s 126 -6.900065 5 C s 97 5.304628 4 C s 156 -5.170092 6 C px 243 -4.900870 9 C px 128 4.753179 5 C py 245 4.702218 9 C pz Vector 243 Occ=0.000000D+00 E= 1.358143D+00 MO Center= -5.0D-01, -2.9D-01, 4.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 23.620144 9 C s 126 -16.594597 5 C s 271 -14.705870 10 C s 97 13.255556 4 C s 98 10.310806 4 C px 155 9.631844 6 C s 215 -9.439323 8 C py 273 8.225328 10 C py 213 -7.529040 8 C s 127 7.466949 5 C px Vector 244 Occ=0.000000D+00 E= 1.371444D+00 MO Center= 3.6D-02, 1.6D-01, -4.6D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 9.310981 12 N s 273 7.866170 10 C py 300 -5.654848 11 C s 98 5.036057 4 C px 416 4.306604 15 C s 213 -4.259550 8 C s 100 -4.229675 4 C pz 272 -4.038711 10 C px 274 3.993167 10 C pz 391 -3.924540 14 O s Vector 245 Occ=0.000000D+00 E= 1.384743D+00 MO Center= -4.4D-01, -1.4D-01, 3.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 24.298159 10 C s 126 12.654294 5 C s 97 -12.124596 4 C s 244 -9.776751 9 C py 272 8.690434 10 C px 99 8.585256 4 C py 242 -8.346353 9 C s 214 -7.326858 8 C px 416 6.764187 15 C s 128 -6.360598 5 C py Vector 246 Occ=0.000000D+00 E= 1.387530D+00 MO Center= 5.9D-01, -1.1D-01, -3.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 20.272563 8 C s 242 -12.463229 9 C s 126 -6.597557 5 C s 304 -6.352940 11 C s 300 -5.716854 11 C s 416 -5.346976 15 C s 97 4.600532 4 C s 209 -3.735149 8 C s 243 -3.075815 9 C px 238 2.988262 9 C s Vector 247 Occ=0.000000D+00 E= 1.408063D+00 MO Center= 6.7D-02, -1.7D-01, -4.4D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.117614 5 C s 242 -9.695098 9 C s 215 9.046819 8 C py 155 -8.196850 6 C s 244 -7.969731 9 C py 156 7.265107 6 C px 416 7.099117 15 C s 98 -6.622097 4 C px 97 -6.552007 4 C s 272 6.334476 10 C px Vector 248 Occ=0.000000D+00 E= 1.412894D+00 MO Center= 2.9D-01, -9.8D-02, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 12.112019 8 C s 215 9.193104 8 C py 155 -8.730448 6 C s 242 -7.673501 9 C s 271 6.919149 10 C s 156 6.381830 6 C px 157 6.302012 6 C py 184 -6.132898 7 O s 244 -4.691706 9 C py 243 4.074472 9 C px Vector 249 Occ=0.000000D+00 E= 1.418354D+00 MO Center= 3.3D-01, -2.2D-01, -1.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.075762 6 C s 242 6.771079 9 C s 99 -6.283500 4 C py 304 5.867423 11 C s 161 -5.562751 6 C py 128 5.516798 5 C py 157 5.300780 6 C py 416 5.131684 15 C s 101 4.921339 4 C s 278 -4.903506 10 C pz Vector 250 Occ=0.000000D+00 E= 1.447626D+00 MO Center= -3.1D-01, 4.0D-01, 1.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.329881 4 C s 213 8.081820 8 C s 155 -7.133020 6 C s 98 6.475808 4 C px 273 6.414258 10 C py 242 6.173005 9 C s 99 5.462793 4 C py 271 -5.052293 10 C s 300 4.992324 11 C s 127 4.441961 5 C px Vector 251 Occ=0.000000D+00 E= 1.455479D+00 MO Center= -2.5D-02, -5.1D-01, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 26.218468 9 C s 271 -24.273127 10 C s 97 12.087643 4 C s 213 -8.811945 8 C s 244 8.662946 9 C py 126 -7.469916 5 C s 214 6.855151 8 C px 272 -6.685972 10 C px 215 -5.536891 8 C py 99 -5.406758 4 C py Vector 252 Occ=0.000000D+00 E= 1.461845D+00 MO Center= -1.0D+00, -4.3D-01, 7.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.518312 5 C s 271 -11.465268 10 C s 242 7.565856 9 C s 98 -6.394559 4 C px 273 -5.106207 10 C py 155 -4.743440 6 C s 214 4.105518 8 C px 99 -3.848065 4 C py 100 3.854398 4 C pz 244 3.613530 9 C py Vector 253 Occ=0.000000D+00 E= 1.468027D+00 MO Center= -1.6D-01, 6.9D-02, 1.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.729704 4 C s 215 -6.720810 8 C py 244 5.811803 9 C py 127 4.706349 5 C px 157 -4.666760 6 C py 271 -4.279255 10 C s 213 3.988032 8 C s 416 -3.773931 15 C s 99 3.505995 4 C py 333 -3.467939 12 N s Vector 254 Occ=0.000000D+00 E= 1.483016D+00 MO Center= -5.3D-01, -2.6D-01, 3.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 18.204254 9 C s 271 -15.673312 10 C s 126 -14.530140 5 C s 97 13.170872 4 C s 155 9.029891 6 C s 213 -7.779694 8 C s 244 7.211485 9 C py 272 -6.107124 10 C px 101 -6.068551 4 C s 159 5.843807 6 C s Vector 255 Occ=0.000000D+00 E= 1.485547D+00 MO Center= 7.8D-02, 2.7D-01, 1.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 12.816107 9 C s 126 11.724399 5 C s 214 7.871841 8 C px 155 -7.708943 6 C s 416 -6.842955 15 C s 272 -6.680458 10 C px 243 6.498305 9 C px 271 -6.342764 10 C s 99 -6.092643 4 C py 273 -5.306676 10 C py Vector 256 Occ=0.000000D+00 E= 1.501678D+00 MO Center= -8.2D-01, -3.9D-01, 5.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -13.161643 10 C s 242 13.034317 9 C s 244 7.154498 9 C py 272 -6.203470 10 C px 43 4.504912 2 N s 274 4.421990 10 C pz 477 3.558126 20 H s 303 3.344370 11 C pz 39 -3.183171 2 N s 273 3.074163 10 C py Vector 257 Occ=0.000000D+00 E= 1.507001D+00 MO Center= 8.3D-01, -6.1D-01, -7.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.577705 5 C s 155 -13.601313 6 C s 213 12.612045 8 C s 416 -11.797661 15 C s 97 -11.459616 4 C s 300 -9.682174 11 C s 271 9.167627 10 C s 242 -8.418049 9 C s 304 -5.881674 11 C s 184 -4.716956 7 O s Vector 258 Occ=0.000000D+00 E= 1.519947D+00 MO Center= 3.5D-01, -7.0D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.231168 5 C s 213 11.629405 8 C s 155 -9.323591 6 C s 244 -7.008510 9 C py 242 -6.822771 9 C s 159 -6.234372 6 C s 97 -5.017209 4 C s 101 5.019405 4 C s 304 4.939657 11 C s 276 3.931267 10 C px Vector 259 Occ=0.000000D+00 E= 1.534089D+00 MO Center= -7.3D-02, -4.5D-01, -8.4D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.462299 4 C s 271 -16.636442 10 C s 300 9.923249 11 C s 242 8.629571 9 C s 273 -8.538742 10 C py 99 -7.947682 4 C py 213 -7.056557 8 C s 155 6.528728 6 C s 126 -6.460988 5 C s 329 -5.889309 12 N s Vector 260 Occ=0.000000D+00 E= 1.536819D+00 MO Center= 6.2D-01, -7.4D-01, -6.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 15.611326 6 C s 242 12.671679 9 C s 126 -12.218671 5 C s 213 -10.861898 8 C s 97 7.930967 4 C s 156 -7.427728 6 C px 184 6.788594 7 O s 333 -6.472826 12 N s 304 -6.168596 11 C s 159 5.971044 6 C s Vector 261 Occ=0.000000D+00 E= 1.551587D+00 MO Center= -6.8D-01, 5.6D-01, 5.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 10.930208 11 C s 126 -6.498114 5 C s 304 5.450879 11 C s 272 4.673358 10 C px 98 4.465444 4 C px 333 4.252639 12 N s 271 3.935148 10 C s 127 3.842466 5 C px 244 -3.756763 9 C py 43 3.713435 2 N s Vector 262 Occ=0.000000D+00 E= 1.560794D+00 MO Center= 1.1D-03, 4.1D-01, 1.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 12.591123 8 C s 126 9.980930 5 C s 155 -8.838568 6 C s 214 -7.986269 8 C px 243 -7.573533 9 C px 156 7.520094 6 C px 242 -7.174837 9 C s 216 5.899196 8 C pz 184 -5.798051 7 O s 158 -5.081996 6 C pz Vector 263 Occ=0.000000D+00 E= 1.583270D+00 MO Center= 3.9D-01, -8.8D-02, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 273 11.579604 10 C py 304 -10.585622 11 C s 99 10.162296 4 C py 243 -9.233712 9 C px 213 9.047131 8 C s 127 8.267848 5 C px 98 7.617617 4 C px 157 -7.498524 6 C py 214 -6.820652 8 C px 245 6.714307 9 C pz Vector 264 Occ=0.000000D+00 E= 1.586243D+00 MO Center= 4.1D-02, 4.7D-01, 1.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 18.060531 9 C s 97 17.762146 4 C s 213 -14.971649 8 C s 271 -14.371235 10 C s 155 12.536531 6 C s 126 -11.980912 5 C s 214 9.912425 8 C px 128 9.331231 5 C py 272 -8.660187 10 C px 156 -7.755774 6 C px Vector 265 Occ=0.000000D+00 E= 1.597240D+00 MO Center= -9.8D-01, -5.1D-02, 6.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -11.155345 9 C s 155 -11.042798 6 C s 126 10.469698 5 C s 213 9.854096 8 C s 304 7.629007 11 C s 156 5.130004 6 C px 159 -4.957627 6 C s 97 -4.629308 4 C s 128 -4.614112 5 C py 300 4.512824 11 C s Vector 266 Occ=0.000000D+00 E= 1.613619D+00 MO Center= 1.3D-01, 5.6D-01, -1.0D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 15.049948 9 C s 126 -11.159525 5 C s 213 -10.030942 8 C s 271 -9.349131 10 C s 244 8.675125 9 C py 155 6.668759 6 C s 215 -6.352563 8 C py 329 6.148470 12 N s 272 -5.794772 10 C px 156 -5.523110 6 C px Vector 267 Occ=0.000000D+00 E= 1.621065D+00 MO Center= -7.5D-01, 3.5D-01, 5.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 14.147668 9 C s 213 -9.563178 8 C s 273 8.321295 10 C py 304 8.224007 11 C s 271 -7.803068 10 C s 244 6.983736 9 C py 155 6.567839 6 C s 98 6.389364 4 C px 126 -5.355974 5 C s 215 -4.581440 8 C py Vector 268 Occ=0.000000D+00 E= 1.647582D+00 MO Center= -1.2D-01, -6.8D-01, 5.4D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 273 12.085436 10 C py 271 -10.322786 10 C s 243 -10.226064 9 C px 244 8.825854 9 C py 245 7.836878 9 C pz 157 -7.581754 6 C py 214 -7.405940 8 C px 215 -7.389645 8 C py 99 6.787380 4 C py 300 5.908305 11 C s Vector 269 Occ=0.000000D+00 E= 1.654714D+00 MO Center= 2.3D-01, 1.3D-01, 3.3D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 19.081268 9 C s 97 16.894515 4 C s 271 -16.691407 10 C s 213 -15.353409 8 C s 272 -10.325923 10 C px 99 -8.860348 4 C py 126 -8.392292 5 C s 39 7.748399 2 N s 274 6.633047 10 C pz 155 6.545260 6 C s Vector 270 Occ=0.000000D+00 E= 1.672279D+00 MO Center= 2.7D-01, 1.0D-01, -8.1D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 10.602043 10 C s 39 -8.237440 2 N s 213 -6.045672 8 C s 99 5.753922 4 C py 126 5.770055 5 C s 242 -5.177889 9 C s 98 -4.995678 4 C px 272 4.297243 10 C px 296 3.911816 11 C s 300 -3.846247 11 C s Vector 271 Occ=0.000000D+00 E= 1.715049D+00 MO Center= -1.6D-01, -2.5D-01, -6.5D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -6.329678 11 C s 243 5.983613 9 C px 273 -5.879139 10 C py 271 5.206768 10 C s 245 -4.357172 9 C pz 214 3.880935 8 C px 300 -3.296612 11 C s 213 -2.970306 8 C s 159 2.899044 6 C s 216 -2.751612 8 C pz Vector 272 Occ=0.000000D+00 E= 1.720196D+00 MO Center= 9.8D-02, -7.5D-01, -1.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 7.805954 8 C px 416 -6.197052 15 C s 243 6.064121 9 C px 216 -5.693408 8 C pz 99 -4.612127 4 C py 329 -3.897642 12 N s 127 -3.870270 5 C px 157 3.810091 6 C py 245 -3.723873 9 C pz 273 -3.738786 10 C py Vector 273 Occ=0.000000D+00 E= 1.734562D+00 MO Center= 1.5D-01, 1.2D+00, 3.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -9.432715 10 C s 97 8.916641 4 C s 126 -6.535351 5 C s 99 -5.393200 4 C py 155 4.598421 6 C s 273 -3.840089 10 C py 128 2.769944 5 C py 304 -2.735874 11 C s 40 -2.705370 2 N px 39 2.510997 2 N s Vector 274 Occ=0.000000D+00 E= 1.746428D+00 MO Center= 5.0D-01, 2.5D-01, -3.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 9.627310 9 C py 271 -9.013136 10 C s 329 8.987110 12 N s 213 -6.576959 8 C s 215 -5.978244 8 C py 272 -5.950219 10 C px 242 5.578833 9 C s 99 -4.804643 4 C py 274 3.892636 10 C pz 304 3.869048 11 C s Vector 275 Occ=0.000000D+00 E= 1.761444D+00 MO Center= -6.3D-01, 1.0D+00, 3.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 7.275325 4 C py 271 6.510864 10 C s 273 5.157604 10 C py 41 4.219694 2 N py 272 3.440618 10 C px 42 3.229293 2 N pz 97 -3.021059 4 C s 112 -2.958810 4 C dxy 243 -2.749732 9 C px 10 -2.572633 1 O s Vector 276 Occ=0.000000D+00 E= 1.785678D+00 MO Center= -4.7D-01, 1.1D+00, 2.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 13.804801 10 C s 244 -10.694920 9 C py 329 -9.223800 12 N s 242 -8.839895 9 C s 272 7.459341 10 C px 97 -7.319743 4 C s 99 6.880829 4 C py 273 6.550562 10 C py 213 5.910306 8 C s 243 -5.570690 9 C px Vector 277 Occ=0.000000D+00 E= 1.794686D+00 MO Center= -3.2D-01, -6.2D-01, -5.8D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 9.369439 9 C px 213 -7.960468 8 C s 214 7.477460 8 C px 273 -7.301295 10 C py 97 6.260159 4 C s 245 -5.898319 9 C pz 216 -5.478481 8 C pz 244 5.326409 9 C py 329 5.267954 12 N s 156 -4.448855 6 C px Vector 278 Occ=0.000000D+00 E= 1.800025D+00 MO Center= -3.6D-01, -6.0D-01, 3.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 13.936963 10 C s 244 -12.271890 9 C py 242 -11.495791 9 C s 272 8.556806 10 C px 126 8.467642 5 C s 97 -8.037496 4 C s 213 7.562401 8 C s 215 6.408854 8 C py 155 -5.997123 6 C s 274 -5.856957 10 C pz Vector 279 Occ=0.000000D+00 E= 1.815366D+00 MO Center= -2.5D-01, -9.7D-01, 2.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 24.355979 9 C s 213 -21.277556 8 C s 271 -18.283084 10 C s 97 15.582721 4 C s 126 -11.708618 5 C s 155 9.876348 6 C s 214 9.304252 8 C px 243 9.186003 9 C px 300 7.144787 11 C s 273 -6.951741 10 C py Vector 280 Occ=0.000000D+00 E= 1.843911D+00 MO Center= -4.5D-01, 9.2D-01, 4.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 14.420086 9 C s 271 -12.747141 10 C s 329 9.280525 12 N s 43 -9.170308 2 N s 39 8.990510 2 N s 244 6.740405 9 C py 300 4.913342 11 C s 213 -4.524986 8 C s 333 -4.049965 12 N s 97 3.755703 4 C s Vector 281 Occ=0.000000D+00 E= 1.848331D+00 MO Center= -2.9D-01, -9.9D-01, 3.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 9.362971 10 C s 329 -8.868941 12 N s 244 -6.161135 9 C py 333 5.415880 12 N s 387 4.364146 14 O s 242 -4.264456 9 C s 243 3.997054 9 C px 214 3.951304 8 C px 245 -3.955519 9 C pz 43 -3.901734 2 N s Vector 282 Occ=0.000000D+00 E= 1.872358D+00 MO Center= -4.0D-02, -1.2D+00, -2.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 8.717688 12 N s 39 8.599444 2 N s 213 8.437451 8 C s 329 -7.865781 12 N s 243 -6.924517 9 C px 271 -6.588828 10 C s 245 5.428266 9 C pz 273 5.105883 10 C py 214 -4.991838 8 C px 98 4.017770 4 C px Vector 283 Occ=0.000000D+00 E= 1.914261D+00 MO Center= 4.5D-01, 5.8D-02, -2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 6.139516 12 N s 213 -4.961212 8 C s 242 4.908131 9 C s 39 -3.404900 2 N s 362 -2.900561 13 O s 271 -2.758468 10 C s 214 2.653474 8 C px 43 -2.618715 2 N s 244 2.371872 9 C py 391 -2.223518 14 O s Vector 284 Occ=0.000000D+00 E= 1.953009D+00 MO Center= 1.3D-01, 8.0D-02, -1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 13.709668 10 C s 244 -8.854600 9 C py 242 -8.735832 9 C s 97 -6.783606 4 C s 215 6.320750 8 C py 213 6.256508 8 C s 155 -5.505390 6 C s 272 5.439574 10 C px 329 -5.458051 12 N s 126 3.886007 5 C s Vector 285 Occ=0.000000D+00 E= 1.977767D+00 MO Center= 2.6D-01, -5.3D-01, -2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 11.646548 9 C s 271 -10.737870 10 C s 155 7.051757 6 C s 215 -6.750162 8 C py 244 6.591827 9 C py 126 -6.530882 5 C s 97 5.955779 4 C s 272 -5.765816 10 C px 273 5.210179 10 C py 243 -4.896835 9 C px Vector 286 Occ=0.000000D+00 E= 2.018675D+00 MO Center= 1.8D-01, 7.5D-01, -2.3D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.230015 5 C s 215 8.290357 8 C py 155 -7.307601 6 C s 244 -6.953322 9 C py 329 -6.295550 12 N s 97 -5.849704 4 C s 99 -5.800074 4 C py 98 -5.747384 4 C px 127 -4.870137 5 C px 213 4.511821 8 C s Vector 287 Occ=0.000000D+00 E= 2.031811D+00 MO Center= 1.5D-01, -8.2D-01, -1.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 4.899407 9 C px 273 -4.600078 10 C py 214 3.953838 8 C px 245 -3.965949 9 C pz 271 3.810837 10 C s 99 -2.939165 4 C py 304 -2.887797 11 C s 127 -2.838812 5 C px 437 2.689747 16 H s 157 2.663483 6 C py Vector 288 Occ=0.000000D+00 E= 2.050191D+00 MO Center= 1.7D-01, 8.2D-01, -9.9D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 12.218787 9 C s 271 -10.081012 10 C s 97 7.771014 4 C s 213 -7.414001 8 C s 244 7.220503 9 C py 39 -6.671340 2 N s 126 -6.314573 5 C s 272 -5.180250 10 C px 155 4.254214 6 C s 214 4.175019 8 C px Vector 289 Occ=0.000000D+00 E= 2.073665D+00 MO Center= 1.4D+00, 3.8D-01, -9.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.753633 5 C s 242 -4.375045 9 C s 329 2.763130 12 N s 97 -2.718476 4 C s 271 2.614357 10 C s 272 2.588180 10 C px 155 -2.476381 6 C s 172 -2.467434 6 C dyy 98 -2.396664 4 C px 213 2.173561 8 C s Vector 290 Occ=0.000000D+00 E= 2.080627D+00 MO Center= 4.1D-01, 6.9D-01, -1.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 -4.220607 12 N s 333 4.063832 12 N s 271 4.015951 10 C s 244 -3.616029 9 C py 126 -3.187680 5 C s 98 2.682436 4 C px 172 2.564367 6 C dyy 412 2.453061 15 C s 286 -2.335079 10 C dxy 230 -2.249562 8 C dyy Vector 291 Occ=0.000000D+00 E= 2.129826D+00 MO Center= -7.3D-01, 1.0D+00, 5.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 273 3.927759 10 C py 99 3.010636 4 C py 98 2.948988 4 C px 329 2.705711 12 N s 286 -2.434576 10 C dxy 271 2.384914 10 C s 243 -2.213045 9 C px 238 -2.134025 9 C s 43 -2.103515 2 N s 242 -2.065081 9 C s Vector 292 Occ=0.000000D+00 E= 2.154211D+00 MO Center= 1.0D-01, -4.2D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 8.984100 12 N s 39 -5.150591 2 N s 97 -3.637205 4 C s 259 -3.477682 9 C dyy 412 -3.487994 15 C s 112 -3.283985 4 C dxy 331 3.277095 12 N py 238 -3.134770 9 C s 230 3.002972 8 C dyy 43 2.641955 2 N s Vector 293 Occ=0.000000D+00 E= 2.171036D+00 MO Center= 4.6D-01, -3.0D-02, -3.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.127145 9 C s 230 -4.411767 8 C dyy 151 3.824158 6 C s 169 3.719625 6 C dxx 143 -3.536092 5 C dyy 273 3.432130 10 C py 171 -3.397315 6 C dxz 271 -3.410053 10 C s 122 -2.869217 5 C s 215 -2.834376 8 C py Vector 294 Occ=0.000000D+00 E= 2.193124D+00 MO Center= -3.5D-01, -4.7D-01, 1.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -5.127504 8 C s 39 4.806030 2 N s 243 4.587911 9 C px 271 4.356483 10 C s 126 -4.223514 5 C s 245 -3.626983 9 C pz 329 -3.595225 12 N s 97 2.891226 4 C s 214 2.780218 8 C px 273 -2.491553 10 C py Vector 295 Occ=0.000000D+00 E= 2.236143D+00 MO Center= -5.1D-01, -5.9D-01, 2.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 4.335417 12 N s 333 3.343281 12 N s 271 -3.055647 10 C s 97 2.933502 4 C s 126 -2.893949 5 C s 248 2.807635 9 C py 39 -2.673540 2 N s 243 -2.536519 9 C px 98 2.518322 4 C px 343 -2.526984 12 N dxx Vector 296 Occ=0.000000D+00 E= 2.256985D+00 MO Center= -5.4D-01, 7.8D-01, 4.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.961919 2 N s 143 -4.157528 5 C dyy 457 4.059051 18 H s 126 3.589832 5 C s 122 -3.493771 5 C s 97 -3.210770 4 C s 56 -3.059015 2 N dyy 329 2.967046 12 N s 53 -2.769806 2 N dxx 43 2.686140 2 N s Vector 297 Occ=0.000000D+00 E= 2.269888D+00 MO Center= -3.8D-01, -4.8D-01, 4.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.023468 10 C s 333 -4.592150 12 N s 242 -4.432037 9 C s 39 -4.337620 2 N s 300 4.173537 11 C s 244 -4.068200 9 C py 329 -3.682532 12 N s 272 3.339697 10 C px 43 -3.237834 2 N s 99 2.838418 4 C py Vector 298 Occ=0.000000D+00 E= 2.299969D+00 MO Center= -6.7D-01, 7.0D-01, 4.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 6.387278 12 N s 97 -5.213792 4 C s 333 4.454821 12 N s 248 3.870448 9 C py 43 -3.642585 2 N s 273 3.127982 10 C py 159 -2.534629 6 C s 343 -2.508020 12 N dxx 304 2.433664 11 C s 346 -2.201386 12 N dyy Vector 299 Occ=0.000000D+00 E= 2.329245D+00 MO Center= -9.9D-02, -1.3D+00, -8.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 7.887687 12 N s 97 5.172866 4 C s 248 3.944984 9 C py 39 3.885662 2 N s 257 3.782150 9 C dxy 126 -3.697997 5 C s 99 -3.637268 4 C py 304 3.547029 11 C s 229 3.427136 8 C dxz 346 -3.374684 12 N dyy Vector 300 Occ=0.000000D+00 E= 2.369649D+00 MO Center= -3.9D-01, 4.0D-01, 3.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -3.737411 11 C s 272 3.408955 10 C px 274 -2.824406 10 C pz 113 -2.761149 4 C dxz 242 -2.753250 9 C s 111 2.723729 4 C dxx 122 -2.728654 5 C s 39 -2.632687 2 N s 126 2.460874 5 C s 257 2.417305 9 C dxy Vector 301 Occ=0.000000D+00 E= 2.499889D+00 MO Center= -1.2D+00, 2.4D+00, 8.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.177638 4 C s 68 -6.093646 3 O s 10 -5.614301 1 O s 43 -5.366941 2 N s 39 3.713629 2 N s 69 -3.537038 3 O px 126 -3.460999 5 C s 41 3.147767 2 N py 103 3.132912 4 C py 155 2.554894 6 C s Vector 302 Occ=0.000000D+00 E= 2.507446D+00 MO Center= -2.8D-01, -6.2D-02, 5.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 5.704599 13 O s 10 4.494537 1 O s 387 -3.464576 14 O s 68 -3.186199 3 O s 332 -3.140560 12 N pz 330 -2.814807 12 N px 72 -2.670114 3 O s 362 2.650180 13 O s 40 -2.614377 2 N px 271 -2.464192 10 C s Vector 303 Occ=0.000000D+00 E= 2.529923D+00 MO Center= -8.8D-01, -1.7D+00, -2.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 8.591625 14 O s 248 4.288862 9 C py 329 -4.080395 12 N s 304 -3.987373 11 C s 300 -3.757120 11 C s 388 3.759947 14 O px 330 3.627823 12 N px 101 -3.441144 4 C s 242 -3.260449 9 C s 271 3.080275 10 C s Vector 304 Occ=0.000000D+00 E= 2.548402D+00 MO Center= -1.1D-01, -3.9D-01, 5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -6.785873 13 O s 271 -6.625053 10 C s 242 6.547863 9 C s 68 -5.618392 3 O s 248 -4.745452 9 C py 10 4.366373 1 O s 97 4.083526 4 C s 155 3.891121 6 C s 40 -3.619561 2 N px 39 3.370167 2 N s Vector 305 Occ=0.000000D+00 E= 2.574236D+00 MO Center= 1.1D+00, 9.8D-01, -5.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.071417 1 O s 126 5.004131 5 C s 184 4.912632 7 O s 39 -4.670901 2 N s 97 -4.053105 4 C s 40 -3.976054 2 N px 304 -3.899443 11 C s 72 -3.649711 3 O s 271 3.541122 10 C s 112 -3.516272 4 C dxy Vector 306 Occ=0.000000D+00 E= 2.606191D+00 MO Center= 1.8D+00, 9.9D-01, -1.1D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.592807 7 O s 156 -6.599015 6 C px 271 4.807799 10 C s 158 4.520876 6 C pz 185 -4.524722 7 O px 171 4.184657 6 C dxz 43 -3.999502 2 N s 188 3.779468 7 O s 457 -3.746636 18 H s 214 3.640161 8 C px Vector 307 Occ=0.000000D+00 E= 2.617859D+00 MO Center= 2.5D-01, 1.4D+00, -5.4D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.509504 2 N s 112 -3.578443 4 C dxy 242 3.492401 9 C s 170 3.435042 6 C dxy 228 3.429433 8 C dxy 288 3.310646 10 C dyy 248 -3.076623 9 C py 10 3.006279 1 O s 39 -2.941051 2 N s 457 2.664134 18 H s Vector 308 Occ=0.000000D+00 E= 2.624322D+00 MO Center= -2.8D-01, -1.5D+00, 6.8D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 9.581880 12 N s 304 -4.065474 11 C s 101 -4.032743 4 C s 242 3.834264 9 C s 248 3.816083 9 C py 387 3.375486 14 O s 391 -3.011131 14 O s 161 2.962273 6 C py 362 -2.769589 13 O s 276 -2.693271 10 C px Vector 309 Occ=0.000000D+00 E= 2.653274D+00 MO Center= 8.8D-02, -3.8D-01, -1.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 5.583311 12 N s 242 5.287208 9 C s 271 -4.135389 10 C s 213 -3.789473 8 C s 358 3.700441 13 O s 304 -3.302169 11 C s 159 2.990836 6 C s 101 -2.794035 4 C s 68 -2.732160 3 O s 184 2.657381 7 O s Vector 310 Occ=0.000000D+00 E= 2.671911D+00 MO Center= 2.1D-02, 4.9D-01, 6.9D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 457 -5.559719 18 H s 228 -5.187712 8 C dxy 112 5.088235 4 C dxy 126 -4.907313 5 C s 288 -4.403846 10 C dyy 141 3.963507 5 C dxy 213 3.940245 8 C s 257 -3.935267 9 C dxy 387 -3.949733 14 O s 172 3.695410 6 C dyy Vector 311 Occ=0.000000D+00 E= 2.765837D+00 MO Center= -2.4D-01, -6.2D-01, 1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 5.040476 12 N s 362 -4.068085 13 O s 213 -4.037091 8 C s 271 3.321402 10 C s 358 -3.264746 13 O s 126 -2.435536 5 C s 39 -2.395100 2 N s 10 -2.209438 1 O s 68 2.217350 3 O s 331 -2.031754 12 N py Vector 312 Occ=0.000000D+00 E= 2.767135D+00 MO Center= 2.7D-01, -3.6D-01, -2.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.613717 12 N px 271 2.532499 10 C s 362 -2.505655 13 O s 249 -2.218542 9 C pz 391 2.228329 14 O s 213 -2.118553 8 C s 304 -1.982306 11 C s 487 1.965552 21 H s 336 1.882782 12 N pz 39 -1.853937 2 N s Vector 313 Occ=0.000000D+00 E= 2.854683D+00 MO Center= -1.0D+00, -5.1D-01, 7.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.979421 4 C s 126 -5.672241 5 C s 213 -4.652144 8 C s 214 3.985616 8 C px 467 3.837762 19 H s 243 3.461969 9 C px 304 3.387859 11 C s 156 -3.190385 6 C px 273 -2.843585 10 C py 302 2.837779 11 C py Vector 314 Occ=0.000000D+00 E= 2.864411D+00 MO Center= 1.1D+00, -4.9D-01, -7.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.185125 4 C s 213 -1.896525 8 C s 43 1.859451 2 N s 243 1.620613 9 C px 273 -1.522386 10 C py 72 -1.498679 3 O s 214 1.377212 8 C px 126 -1.333912 5 C s 216 -1.328752 8 C pz 333 1.311038 12 N s Vector 315 Occ=0.000000D+00 E= 2.905396D+00 MO Center= 1.1D+00, 6.0D-01, -6.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.627250 4 C s 43 -2.370989 2 N s 304 2.194951 11 C s 72 2.069037 3 O s 273 -1.673849 10 C py 159 -1.661153 6 C s 99 -1.580614 4 C py 126 -1.356579 5 C s 248 1.288861 9 C py 214 1.255356 8 C px Vector 316 Occ=0.000000D+00 E= 2.918480D+00 MO Center= 6.5D-03, -1.2D-01, -2.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -2.341485 11 C s 333 2.229376 12 N s 159 2.142961 6 C s 43 1.875657 2 N s 72 -1.847921 3 O s 362 -1.707258 13 O s 103 -1.595221 4 C py 271 -1.553642 10 C s 248 -1.511873 9 C py 300 1.432557 11 C s Vector 317 Occ=0.000000D+00 E= 2.957161D+00 MO Center= 4.1D-01, -2.5D-02, -3.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -4.666960 5 C s 97 4.297451 4 C s 213 -3.045863 8 C s 128 1.968008 5 C py 273 -1.892504 10 C py 391 -1.856485 14 O s 329 -1.758998 12 N s 437 -1.727552 16 H s 300 1.654898 11 C s 155 1.577636 6 C s Vector 318 Occ=0.000000D+00 E= 2.968807D+00 MO Center= 1.5D+00, -1.4D+00, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 10.610554 9 C s 271 -8.028335 10 C s 126 -7.466396 5 C s 412 -6.390619 15 C s 437 5.984410 16 H s 155 5.344109 6 C s 215 -4.993394 8 C py 447 4.983479 17 H s 244 4.902281 9 C py 97 4.693219 4 C s Vector 319 Occ=0.000000D+00 E= 2.976273D+00 MO Center= 1.5D+00, -1.2D+00, -1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 7.412024 9 C s 214 5.406663 8 C px 329 3.437636 12 N s 418 -3.377397 15 C py 216 -3.233624 8 C pz 155 -3.086977 6 C s 215 3.034045 8 C py 447 -2.965942 17 H s 243 2.942115 9 C px 417 -2.845358 15 C px Vector 320 Occ=0.000000D+00 E= 3.026833D+00 MO Center= -2.1D-01, 1.6D-01, 1.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.282273 5 C s 97 -4.796237 4 C s 98 -3.642686 4 C px 72 -2.723901 3 O s 128 -2.687380 5 C py 155 -2.676871 6 C s 304 -2.639238 11 C s 213 2.492673 8 C s 329 2.354876 12 N s 40 -2.201462 2 N px Vector 321 Occ=0.000000D+00 E= 3.075710D+00 MO Center= -3.1D-01, 1.4D-01, 2.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.556476 2 N s 304 -6.118142 11 C s 72 -4.724749 3 O s 68 4.105221 3 O s 159 3.917383 6 C s 243 -3.936190 9 C px 273 3.618485 10 C py 99 3.595622 4 C py 242 -3.044375 9 C s 213 3.006241 8 C s Vector 322 Occ=0.000000D+00 E= 3.091358D+00 MO Center= 5.7D-01, 6.9D-01, -2.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.907616 5 C s 97 -6.757894 4 C s 242 -5.915024 9 C s 213 5.303799 8 C s 128 -4.891703 5 C py 271 4.691427 10 C s 155 -4.626317 6 C s 122 -3.524801 5 C s 457 3.373558 18 H s 184 -3.293074 7 O s Vector 323 Occ=0.000000D+00 E= 3.102499D+00 MO Center= 5.7D-02, 2.4D-01, 3.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.832100 5 C s 242 -3.059600 9 C s 304 -3.052712 11 C s 213 2.884483 8 C s 14 2.698832 1 O s 97 -2.648181 4 C s 243 -1.947325 9 C px 128 -1.702274 5 C py 276 -1.620646 10 C px 487 -1.616090 21 H s Vector 324 Occ=0.000000D+00 E= 3.119763D+00 MO Center= 1.6D-01, -3.8D-01, -6.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 6.648648 12 N s 362 -4.274086 13 O s 391 -3.530741 14 O s 43 -2.880536 2 N s 358 1.959691 13 O s 39 -1.856917 2 N s 273 1.833849 10 C py 304 -1.837188 11 C s 72 1.793832 3 O s 487 -1.797447 21 H s Vector 325 Occ=0.000000D+00 E= 3.137404D+00 MO Center= -3.1D-01, -1.9D-01, 2.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.009836 10 C s 43 -3.822836 2 N s 14 3.787118 1 O s 10 -3.066100 1 O s 126 3.042895 5 C s 68 2.372491 3 O s 244 -2.239947 9 C py 362 -2.210435 13 O s 243 2.151252 9 C px 272 2.091326 10 C px Vector 326 Occ=0.000000D+00 E= 3.169309D+00 MO Center= 4.0D-01, 3.5D-01, -2.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 4.198149 14 O s 14 3.942455 1 O s 242 3.764671 9 C s 155 -3.707179 6 C s 248 3.582717 9 C py 387 -3.308293 14 O s 10 -3.124223 1 O s 271 -3.029689 10 C s 184 -2.855263 7 O s 416 -2.354023 15 C s Vector 327 Occ=0.000000D+00 E= 3.186537D+00 MO Center= 1.6D-02, -5.2D-01, -2.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 6.606560 14 O s 387 -4.709215 14 O s 184 4.467425 7 O s 362 -4.383858 13 O s 304 -3.591364 11 C s 334 3.548156 12 N px 14 2.859620 1 O s 336 2.803774 12 N pz 10 -2.772680 1 O s 358 2.727511 13 O s Vector 328 Occ=0.000000D+00 E= 3.193823D+00 MO Center= -4.6D-01, 5.1D-01, 6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 -8.871030 1 O s 10 8.559613 1 O s 391 6.931742 14 O s 387 -5.569084 14 O s 362 -5.069991 13 O s 43 4.174774 2 N s 271 -3.737875 10 C s 304 3.484646 11 C s 242 3.380150 9 C s 334 3.317562 12 N px Vector 329 Occ=0.000000D+00 E= 3.197612D+00 MO Center= 3.8D-01, -5.0D-01, -4.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 5.482424 14 O s 184 5.133626 7 O s 68 -3.134788 3 O s 362 -2.956845 13 O s 387 -2.878402 14 O s 333 -2.830287 12 N s 155 2.624307 6 C s 329 -2.308700 12 N s 334 2.278268 12 N px 358 2.139078 13 O s Vector 330 Occ=0.000000D+00 E= 3.220433D+00 MO Center= 2.6D-01, 4.1D-01, -2.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.894905 7 O s 72 -5.300470 3 O s 68 5.130205 3 O s 43 5.093617 2 N s 126 -5.100495 5 C s 242 3.500110 9 C s 387 -3.191287 14 O s 271 -3.034730 10 C s 272 -2.892121 10 C px 300 -2.709911 11 C s Vector 331 Occ=0.000000D+00 E= 3.225825D+00 MO Center= -9.5D-01, 1.3D+00, 5.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.956844 3 O s 14 -8.520977 1 O s 68 -8.002539 3 O s 10 6.734230 1 O s 44 5.429149 2 N px 391 -3.653618 14 O s 46 3.151705 2 N pz 300 2.393716 11 C s 362 2.271818 13 O s 334 -2.088307 12 N px Vector 332 Occ=0.000000D+00 E= 3.235829D+00 MO Center= 3.0D-01, -1.7D+00, 2.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 10.774505 13 O s 358 -9.250776 13 O s 242 6.375382 9 C s 391 -4.531510 14 O s 126 -4.327446 5 C s 333 -4.204951 12 N s 336 -4.104883 12 N pz 184 3.920137 7 O s 334 -3.592326 12 N px 155 2.235156 6 C s Vector 333 Occ=0.000000D+00 E= 3.249670D+00 MO Center= 8.6D-01, -8.0D-01, -6.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -8.533502 6 C s 126 7.794690 5 C s 215 4.418016 8 C py 97 -4.226422 4 C s 300 -3.754583 11 C s 128 -2.906839 5 C py 156 2.821791 6 C px 271 2.827279 10 C s 391 -2.705249 14 O s 242 2.543512 9 C s Vector 334 Occ=0.000000D+00 E= 3.260776D+00 MO Center= 2.4D-01, -7.5D-01, -3.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.588960 5 C s 184 -7.231272 7 O s 333 -6.772441 12 N s 213 6.095956 8 C s 387 -5.811690 14 O s 391 5.124504 14 O s 358 -5.066330 13 O s 97 -4.792704 4 C s 362 4.713358 13 O s 156 4.516081 6 C px Vector 335 Occ=0.000000D+00 E= 3.267667D+00 MO Center= -3.4D-02, -6.5D-01, 3.8D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.024892 9 C s 271 -4.200562 10 C s 273 4.155338 10 C py 184 -3.849453 7 O s 97 -3.800013 4 C s 72 -3.568998 3 O s 333 3.285040 12 N s 362 -3.294582 13 O s 243 -2.719639 9 C px 358 2.453871 13 O s Vector 336 Occ=0.000000D+00 E= 3.272171D+00 MO Center= 1.0D+00, -5.8D-01, -7.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.921286 7 O s 213 -5.777312 8 C s 358 -4.071021 13 O s 126 -3.546422 5 C s 387 3.253954 14 O s 243 3.196980 9 C px 156 -3.045603 6 C px 97 2.873455 4 C s 214 2.442821 8 C px 245 -2.342840 9 C pz Vector 337 Occ=0.000000D+00 E= 3.288903D+00 MO Center= 1.5D-01, -5.4D-02, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.831745 7 O s 213 -5.048339 8 C s 68 -4.041423 3 O s 300 3.956507 11 C s 97 3.766388 4 C s 43 -3.507515 2 N s 72 3.307758 3 O s 156 -2.941501 6 C px 387 -2.922751 14 O s 333 2.884801 12 N s Vector 338 Occ=0.000000D+00 E= 3.302651D+00 MO Center= 9.7D-01, 2.9D-01, -6.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 2.336829 13 O s 68 1.941999 3 O s 97 1.810325 4 C s 362 -1.687499 13 O s 271 -1.673840 10 C s 387 -1.177014 14 O s 304 1.139537 11 C s 391 1.125323 14 O s 272 -1.057850 10 C px 138 0.941571 5 C dyz Vector 339 Occ=0.000000D+00 E= 3.315009D+00 MO Center= -1.8D-01, -3.6D-02, 1.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 5.109976 12 N s 126 4.093082 5 C s 97 -3.876089 4 C s 184 -3.559687 7 O s 213 3.262238 8 C s 242 -3.275246 9 C s 248 2.790790 9 C py 43 -2.504044 2 N s 155 -2.216205 6 C s 156 2.077198 6 C px Vector 340 Occ=0.000000D+00 E= 3.328180D+00 MO Center= 1.2D-01, -1.6D-01, -8.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 4.223125 14 O s 333 4.160905 12 N s 416 -3.175470 15 C s 215 -3.132066 8 C py 97 3.067601 4 C s 126 2.924545 5 C s 242 -2.799866 9 C s 271 -2.593817 10 C s 273 -2.268122 10 C py 391 -2.235135 14 O s Vector 341 Occ=0.000000D+00 E= 3.369504D+00 MO Center= -2.8D-01, 1.9D-01, 2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 273 3.688441 10 C py 300 2.526539 11 C s 243 -2.129643 9 C px 126 -2.113319 5 C s 98 1.998842 4 C px 242 1.920417 9 C s 248 -1.869669 9 C py 72 -1.845366 3 O s 43 1.823745 2 N s 99 1.808172 4 C py Vector 342 Occ=0.000000D+00 E= 3.386090D+00 MO Center= 5.1D-03, -4.6D-01, -8.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 5.178058 11 C s 416 -4.305717 15 C s 477 3.127820 20 H s 159 -2.829331 6 C s 273 -2.779235 10 C py 213 -2.745873 8 C s 296 -2.584380 11 C s 243 2.506562 9 C px 214 2.407020 8 C px 487 2.327528 21 H s Vector 343 Occ=0.000000D+00 E= 3.392912D+00 MO Center= 5.1D-01, 1.8D-01, -3.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.516813 4 C s 242 -4.763148 9 C s 68 3.321317 3 O s 214 -3.288285 8 C px 155 3.042878 6 C s 304 -2.935420 11 C s 416 2.827083 15 C s 128 2.715569 5 C py 159 2.690822 6 C s 300 -2.583691 11 C s Vector 344 Occ=0.000000D+00 E= 3.407363D+00 MO Center= 4.2D-01, -3.3D-02, -2.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 5.078971 10 C s 304 -4.541059 11 C s 126 4.503618 5 C s 300 -3.522255 11 C s 213 3.293738 8 C s 97 -3.195629 4 C s 242 -2.955919 9 C s 159 2.426758 6 C s 101 -2.194793 4 C s 155 -2.197927 6 C s Vector 345 Occ=0.000000D+00 E= 3.426261D+00 MO Center= 4.9D-01, 9.8D-02, -3.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.970109 10 C s 155 -7.103406 6 C s 97 -6.740175 4 C s 213 6.458065 8 C s 128 -5.312933 5 C py 99 5.281406 4 C py 300 -4.095039 11 C s 273 3.923926 10 C py 304 -3.648962 11 C s 126 3.610961 5 C s Vector 346 Occ=0.000000D+00 E= 3.442302D+00 MO Center= 8.7D-01, 4.8D-01, -5.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.576639 6 C s 271 -3.552317 10 C s 128 2.882175 5 C py 126 -2.602343 5 C s 97 2.451670 4 C s 72 -2.374272 3 O s 99 -2.249605 4 C py 213 -2.037167 8 C s 387 -1.899083 14 O s 68 1.866430 3 O s Vector 347 Occ=0.000000D+00 E= 3.461593D+00 MO Center= 8.0D-01, 4.9D-01, -4.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.315926 5 C s 97 -6.840978 4 C s 155 -6.559017 6 C s 128 -4.000362 5 C py 215 3.401612 8 C py 156 3.228133 6 C px 43 -2.602348 2 N s 271 2.593392 10 C s 447 -2.593727 17 H s 122 -2.389305 5 C s Vector 348 Occ=0.000000D+00 E= 3.488578D+00 MO Center= 2.5D-01, 3.6D-01, -1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.382289 9 C s 271 -4.780544 10 C s 300 3.038499 11 C s 156 -2.781599 6 C px 43 2.650910 2 N s 126 -2.633870 5 C s 214 2.326918 8 C px 213 -2.310687 8 C s 155 2.242946 6 C s 184 2.134640 7 O s Vector 349 Occ=0.000000D+00 E= 3.491063D+00 MO Center= -3.4D-01, -1.6D-01, 2.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 11.239188 9 C s 271 -6.626064 10 C s 155 5.382996 6 C s 213 -5.398390 8 C s 214 4.190060 8 C px 126 -4.051314 5 C s 416 -3.824862 15 C s 97 3.724837 4 C s 156 -3.635923 6 C px 184 3.578790 7 O s Vector 350 Occ=0.000000D+00 E= 3.527259D+00 MO Center= 3.0D-01, 1.5D-01, -1.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.605086 4 C s 300 -6.039621 11 C s 272 -3.735208 10 C px 273 -3.684958 10 C py 274 2.950818 10 C pz 271 2.412010 10 C s 126 -2.385870 5 C s 99 -2.338449 4 C py 242 -2.128661 9 C s 301 -1.980117 11 C px Vector 351 Occ=0.000000D+00 E= 3.547065D+00 MO Center= 1.2D-01, -1.7D-01, -9.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.654538 6 C s 126 -4.084262 5 C s 300 -4.072895 11 C s 215 -3.250584 8 C py 214 -2.918233 8 C px 128 2.857028 5 C py 272 -2.782212 10 C px 99 -2.602755 4 C py 243 -2.131914 9 C px 274 1.858220 10 C pz Vector 352 Occ=0.000000D+00 E= 3.548436D+00 MO Center= 3.0D-01, 2.8D-01, -1.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.188799 4 C s 300 -5.630509 11 C s 213 -4.307557 8 C s 272 -4.263260 10 C px 242 4.058595 9 C s 99 -3.428162 4 C py 271 -3.165153 10 C s 101 -2.854422 4 C s 273 -2.850306 10 C py 159 2.621753 6 C s Vector 353 Occ=0.000000D+00 E= 3.562900D+00 MO Center= -8.2D-02, -3.7D-01, 3.5D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.602186 5 C s 300 3.579748 11 C s 272 3.005081 10 C px 271 -2.563449 10 C s 97 -2.477756 4 C s 98 -1.953682 4 C px 248 -1.648232 9 C py 391 -1.631632 14 O s 128 -1.611932 5 C py 155 -1.613003 6 C s Vector 354 Occ=0.000000D+00 E= 3.583327D+00 MO Center= 4.6D-01, -5.7D-01, -3.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.737570 11 C s 362 2.866999 13 O s 215 -2.444748 8 C py 97 -2.347015 4 C s 155 2.275859 6 C s 391 -2.170400 14 O s 487 -2.087773 21 H s 159 -2.050904 6 C s 213 2.037338 8 C s 358 -2.036761 13 O s Vector 355 Occ=0.000000D+00 E= 3.593721D+00 MO Center= 7.1D-01, 3.9D-01, -4.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -4.018441 6 C s 97 3.873647 4 C s 333 3.624413 12 N s 271 -3.069271 10 C s 215 3.004717 8 C py 157 2.222501 6 C py 214 2.211605 8 C px 248 1.979427 9 C py 14 1.941952 1 O s 304 -1.781751 11 C s Vector 356 Occ=0.000000D+00 E= 3.608425D+00 MO Center= 4.3D-01, -3.3D-01, -3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.743897 11 C s 271 -5.117161 10 C s 213 4.465365 8 C s 272 3.124458 10 C px 243 -2.847891 9 C px 416 -2.655899 15 C s 273 2.555998 10 C py 477 -2.072045 20 H s 245 1.889976 9 C pz 39 -1.854335 2 N s Vector 357 Occ=0.000000D+00 E= 3.610588D+00 MO Center= -3.8D-01, -1.4D-01, 2.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.014148 6 C s 97 7.189396 4 C s 271 -6.862293 10 C s 215 -6.518438 8 C py 242 5.969459 9 C s 244 5.947905 9 C py 126 -5.437616 5 C s 416 -5.211994 15 C s 272 -5.039200 10 C px 99 -4.304070 4 C py Vector 358 Occ=0.000000D+00 E= 3.627525D+00 MO Center= 5.9D-02, -6.1D-01, -9.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 6.384724 15 C s 126 5.977213 5 C s 242 -5.701302 9 C s 215 5.348372 8 C py 244 -4.917606 9 C py 214 -4.796232 8 C px 155 -4.421077 6 C s 156 4.290154 6 C px 97 -3.948770 4 C s 216 3.549006 8 C pz Vector 359 Occ=0.000000D+00 E= 3.660134D+00 MO Center= 4.7D-01, 1.6D-01, -2.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.121166 10 C s 43 -1.806422 2 N s 242 -1.437416 9 C s 10 -1.426341 1 O s 155 -1.377627 6 C s 248 1.252432 9 C py 157 1.227166 6 C py 159 -1.204539 6 C s 304 1.149240 11 C s 272 1.115953 10 C px Vector 360 Occ=0.000000D+00 E= 3.663418D+00 MO Center= -1.5D-02, 2.5D-01, 5.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.327680 10 C s 97 -7.188856 4 C s 242 -4.336158 9 C s 99 4.163424 4 C py 272 3.900019 10 C px 126 3.829677 5 C s 155 -3.692558 6 C s 244 -2.639055 9 C py 43 -2.540852 2 N s 215 2.492852 8 C py Vector 361 Occ=0.000000D+00 E= 3.673569D+00 MO Center= 4.5D-01, 2.5D-01, -3.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -5.310950 10 C s 97 5.066148 4 C s 272 -4.902575 10 C px 242 4.788406 9 C s 300 -4.205408 11 C s 99 -4.177421 4 C py 244 3.684732 9 C py 43 3.566318 2 N s 155 2.948184 6 C s 274 2.859943 10 C pz Vector 362 Occ=0.000000D+00 E= 3.717045D+00 MO Center= 1.4D-01, 9.3D-02, -4.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.160382 8 C s 242 -5.956727 9 C s 271 5.295753 10 C s 155 -4.628901 6 C s 272 4.497533 10 C px 99 3.441628 4 C py 244 -3.453794 9 C py 97 -3.370691 4 C s 128 -3.147597 5 C py 243 -3.014268 9 C px Vector 363 Occ=0.000000D+00 E= 3.735905D+00 MO Center= 7.3D-01, -5.8D-01, -5.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.235315 5 C s 215 5.213604 8 C py 271 5.096456 10 C s 416 4.795263 15 C s 244 -4.765383 9 C py 97 -4.195901 4 C s 333 -4.004813 12 N s 437 3.330304 16 H s 272 3.290400 10 C px 447 3.232198 17 H s Vector 364 Occ=0.000000D+00 E= 3.750655D+00 MO Center= -1.4D-01, -2.4D-01, 8.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.182260 5 C s 286 2.057684 10 C dxy 276 -1.924663 10 C px 302 1.897028 11 C py 242 -1.796335 9 C s 272 1.775855 10 C px 300 1.775554 11 C s 98 -1.690197 4 C px 227 -1.653631 8 C dxx 97 -1.545425 4 C s Vector 365 Occ=0.000000D+00 E= 3.764331D+00 MO Center= -2.8D-01, 3.5D-01, 2.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.026415 11 C s 272 4.031284 10 C px 304 3.454193 11 C s 333 -3.007079 12 N s 43 -2.724153 2 N s 274 -2.661401 10 C pz 243 -2.624913 9 C px 213 2.560208 8 C s 98 -2.240612 4 C px 302 2.216984 11 C py Vector 366 Occ=0.000000D+00 E= 3.781665D+00 MO Center= -4.2D-01, 2.0D-01, 3.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 2.635750 6 C py 215 2.372390 8 C py 300 -2.233781 11 C s 99 -2.222388 4 C py 289 2.175653 10 C dyz 276 1.907391 10 C px 333 1.824078 12 N s 126 -1.736130 5 C s 214 1.726149 8 C px 72 1.692343 3 O s Vector 367 Occ=0.000000D+00 E= 3.822374D+00 MO Center= 3.0D-01, -8.3D-01, -2.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 3.545669 11 C s 159 -2.895008 6 C s 243 -2.640929 9 C px 273 2.653279 10 C py 101 2.384649 4 C s 157 -2.344670 6 C py 276 2.165080 10 C px 229 -2.151826 8 C dxz 271 -2.052411 10 C s 245 1.993905 9 C pz Vector 368 Occ=0.000000D+00 E= 3.829436D+00 MO Center= -2.1D-01, -3.6D-01, 1.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.547843 10 C s 97 -2.914305 4 C s 304 -2.371123 11 C s 242 -2.236157 9 C s 99 1.991744 4 C py 126 1.929058 5 C s 257 1.880033 9 C dxy 433 1.832775 15 C dyy 447 -1.741565 17 H s 229 1.660614 8 C dxz Vector 369 Occ=0.000000D+00 E= 3.851098D+00 MO Center= 5.9D-01, -5.2D-01, -4.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.153522 10 C s 244 -4.777949 9 C py 272 4.220389 10 C px 437 -4.199692 16 H s 242 -4.065235 9 C s 97 -3.981190 4 C s 432 -2.909663 15 C dxz 412 2.876798 15 C s 300 2.860145 11 C s 329 -2.830712 12 N s Vector 370 Occ=0.000000D+00 E= 3.884663D+00 MO Center= -4.2D-01, -3.9D-01, 3.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.333418 10 C s 213 5.201368 8 C s 242 -4.304911 9 C s 99 2.709551 4 C py 157 2.498885 6 C py 97 -2.355232 4 C s 155 -2.336142 6 C s 447 2.118283 17 H s 329 -2.050044 12 N s 387 1.864821 14 O s Vector 371 Occ=0.000000D+00 E= 3.921887D+00 MO Center= -1.3D+00, -4.5D-01, 8.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.193016 4 C s 273 -5.211802 10 C py 213 -4.733320 8 C s 99 -4.706198 4 C py 271 -4.007220 10 C s 358 -2.681504 13 O s 244 -2.636298 9 C py 243 2.382121 9 C px 245 -2.210849 9 C pz 215 1.951451 8 C py Vector 372 Occ=0.000000D+00 E= 3.935800D+00 MO Center= -1.3D-01, -1.9D-01, 5.1D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -17.839242 10 C s 242 17.177303 9 C s 97 14.710070 4 C s 213 -14.301680 8 C s 126 -12.164788 5 C s 155 11.431478 6 C s 244 7.124637 9 C py 272 -5.817195 10 C px 214 5.670849 8 C px 128 5.436523 5 C py Vector 373 Occ=0.000000D+00 E= 3.957133D+00 MO Center= 1.0D+00, -1.1D-01, -6.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.848938 4 C s 271 -11.823620 10 C s 242 10.221250 9 C s 155 9.762229 6 C s 126 -8.809491 5 C s 213 -8.767228 8 C s 272 -5.886941 10 C px 244 5.659837 9 C py 215 -3.960393 8 C py 274 3.582029 10 C pz Vector 374 Occ=0.000000D+00 E= 3.969307D+00 MO Center= 1.8D+00, -7.8D-01, -1.3D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.049279 4 C s 271 -6.830873 10 C s 155 6.551787 6 C s 242 6.347206 9 C s 126 -6.252805 5 C s 213 -5.204669 8 C s 244 4.546776 9 C py 272 -4.336678 10 C px 215 -2.873925 8 C py 274 2.681007 10 C pz Vector 375 Occ=0.000000D+00 E= 3.982043D+00 MO Center= 1.3D+00, 1.3D+00, -7.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.922193 4 C s 242 1.745742 9 C s 244 1.570607 9 C py 126 -1.400590 5 C s 155 1.248167 6 C s 213 -1.209160 8 C s 333 -1.195643 12 N s 43 -1.101246 2 N s 272 -1.075473 10 C px 215 -1.023904 8 C py Vector 376 Occ=0.000000D+00 E= 3.994785D+00 MO Center= 5.5D-02, -4.4D-01, -1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.598251 6 C s 213 -6.262867 8 C s 242 5.786004 9 C s 126 -5.299667 5 C s 97 3.483835 4 C s 244 3.037178 9 C py 271 -2.859873 10 C s 333 -2.710633 12 N s 215 -2.504968 8 C py 457 2.043276 18 H s Vector 377 Occ=0.000000D+00 E= 4.001413D+00 MO Center= 4.9D-01, -9.5D-01, -4.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.198820 8 C s 242 -2.873472 9 C s 155 -2.200416 6 C s 43 1.623116 2 N s 287 -1.599510 10 C dxz 273 -1.510932 10 C py 285 1.458510 10 C dxx 209 -1.352705 8 C s 143 1.334659 5 C dyy 468 -1.316957 19 H s Vector 378 Occ=0.000000D+00 E= 4.005598D+00 MO Center= 4.6D-01, -8.2D-02, -3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.569485 10 C s 126 5.843034 5 C s 155 -4.749992 6 C s 243 3.831974 9 C px 244 -3.833483 9 C py 273 -3.818256 10 C py 97 -3.614202 4 C s 242 -3.426953 9 C s 245 -2.974560 9 C pz 304 2.869807 11 C s Vector 379 Occ=0.000000D+00 E= 4.039088D+00 MO Center= -1.4D+00, 2.3D-02, 9.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.863464 6 C s 271 -2.416902 10 C s 273 2.071881 10 C py 242 1.779153 9 C s 300 1.608821 11 C s 243 -1.581254 9 C px 245 1.476889 9 C pz 214 -1.444782 8 C px 213 -1.273542 8 C s 304 1.269441 11 C s Vector 380 Occ=0.000000D+00 E= 4.070319D+00 MO Center= 5.3D-01, 4.1D-01, -2.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.570907 5 C s 213 6.196132 8 C s 242 -4.691196 9 C s 329 -4.520162 12 N s 155 -3.566663 6 C s 127 -3.519666 5 C px 98 -3.447165 4 C px 97 -3.025763 4 C s 457 2.794402 18 H s 244 -2.779736 9 C py Vector 381 Occ=0.000000D+00 E= 4.107566D+00 MO Center= -1.2D-01, -2.9D-01, 1.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.938648 5 C s 97 -2.911020 4 C s 122 -2.581348 5 C s 271 -2.215431 10 C s 259 1.751513 9 C dyy 143 -1.678522 5 C dyy 112 1.657369 4 C dxy 93 1.579214 4 C s 171 -1.584097 6 C dxz 229 1.445090 8 C dxz Vector 382 Occ=0.000000D+00 E= 4.120220D+00 MO Center= -3.8D-01, 1.2D-01, 3.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -7.613582 10 C s 97 7.312855 4 C s 242 6.261313 9 C s 304 -5.700776 11 C s 126 -5.030192 5 C s 159 4.702462 6 C s 122 3.776179 5 C s 93 -3.571753 4 C s 101 -3.565223 4 C s 99 -3.162544 4 C py Vector 383 Occ=0.000000D+00 E= 4.145636D+00 MO Center= -6.4D-01, 1.2D-02, 5.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -2.803044 6 C dyy 122 2.707179 5 C s 243 -2.686756 9 C px 214 -2.424862 8 C px 329 -2.299601 12 N s 114 -2.251330 4 C dyy 151 -2.231155 6 C s 140 2.135797 5 C dxx 155 2.121649 6 C s 416 2.112652 15 C s Vector 384 Occ=0.000000D+00 E= 4.147822D+00 MO Center= 1.6D-01, -1.2D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.058191 9 C s 213 -4.422914 8 C s 272 -3.656005 10 C px 333 3.249948 12 N s 304 3.091751 11 C s 244 3.068177 9 C py 141 2.911503 5 C dxy 228 -2.877889 8 C dxy 457 -2.663850 18 H s 172 2.431121 6 C dyy Vector 385 Occ=0.000000D+00 E= 4.156404D+00 MO Center= -1.2D+00, -2.8D-01, 8.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 3.008402 8 C px 243 2.858428 9 C px 242 2.824074 9 C s 39 2.431069 2 N s 245 -2.210882 9 C pz 157 2.105463 6 C py 172 2.110958 6 C dyy 273 -1.919234 10 C py 155 -1.905169 6 C s 216 -1.862816 8 C pz Vector 386 Occ=0.000000D+00 E= 4.188091D+00 MO Center= 3.1D-01, -2.0D-01, -2.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 9.065210 9 C s 213 -4.509964 8 C s 126 -4.245811 5 C s 238 -3.358885 9 C s 457 -3.142384 18 H s 143 3.062188 5 C dyy 184 2.848501 7 O s 333 -2.594210 12 N s 155 2.575623 6 C s 271 -2.370913 10 C s Vector 387 Occ=0.000000D+00 E= 4.196881D+00 MO Center= -1.6D+00, -4.1D-02, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 273 3.894483 10 C py 304 3.436810 11 C s 97 -3.094469 4 C s 244 2.541939 9 C py 302 -2.540454 11 C py 159 -2.119838 6 C s 272 -2.107958 10 C px 238 2.036141 9 C s 300 -1.941705 11 C s 101 1.846507 4 C s Vector 388 Occ=0.000000D+00 E= 4.223468D+00 MO Center= 4.1D-01, -4.7D-01, -2.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 8.001071 9 C s 271 -5.584842 10 C s 304 -3.739945 11 C s 416 -2.811854 15 C s 244 2.766343 9 C py 159 2.564446 6 C s 228 2.262284 8 C dxy 333 2.179494 12 N s 214 2.085566 8 C px 267 1.962289 10 C s Vector 389 Occ=0.000000D+00 E= 4.239475D+00 MO Center= 1.1D+00, -1.5D+00, -8.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 5.279693 8 C s 416 -4.195615 15 C s 230 -2.886269 8 C dyy 412 2.765601 15 C s 209 -2.691603 8 C s 184 -2.571229 7 O s 304 2.447882 11 C s 242 -2.409344 9 C s 329 -2.384260 12 N s 259 2.164712 9 C dyy Vector 390 Occ=0.000000D+00 E= 4.296087D+00 MO Center= -5.5D-01, -4.0D-01, 4.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.035503 6 C s 333 4.929384 12 N s 329 4.501248 12 N s 244 4.405191 9 C py 126 -3.704924 5 C s 97 3.681588 4 C s 271 -3.560432 10 C s 213 -3.149293 8 C s 215 -2.955152 8 C py 258 2.843920 9 C dxz Vector 391 Occ=0.000000D+00 E= 4.317171D+00 MO Center= 7.2D-01, -7.0D-01, -5.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.269347 6 C s 243 4.070408 9 C px 273 -3.989363 10 C py 97 3.747256 4 C s 257 3.509612 9 C dxy 126 -3.261027 5 C s 416 -2.825628 15 C s 245 -2.657722 9 C pz 229 2.569298 8 C dxz 230 2.538297 8 C dyy Vector 392 Occ=0.000000D+00 E= 4.337891D+00 MO Center= -1.2D-01, -1.7D+00, -1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 -3.759187 9 C px 273 3.632564 10 C py 213 3.505059 8 C s 99 2.892452 4 C py 98 2.699661 4 C px 245 2.704325 9 C pz 214 -2.646868 8 C px 127 2.498568 5 C px 230 -2.253880 8 C dyy 329 -2.220063 12 N s Vector 393 Occ=0.000000D+00 E= 4.351703D+00 MO Center= -8.7D-02, 9.3D-01, 1.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 273 6.554017 10 C py 99 4.803509 4 C py 155 -4.454162 6 C s 127 4.037167 5 C px 300 4.050129 11 C s 243 -3.990495 9 C px 416 3.775182 15 C s 214 -3.733173 8 C px 98 3.674121 4 C px 157 -3.586237 6 C py Vector 394 Occ=0.000000D+00 E= 4.380186D+00 MO Center= -3.3D-01, -1.6D-01, 3.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.228779 10 C s 242 -5.908431 9 C s 300 -4.210028 11 C s 228 -3.924874 8 C dxy 172 3.878149 6 C dyy 112 3.273454 4 C dxy 155 -3.289399 6 C s 238 3.226219 9 C s 142 2.834320 5 C dxz 267 -2.774290 10 C s Vector 395 Occ=0.000000D+00 E= 4.403383D+00 MO Center= -5.1D-01, 2.1D+00, 4.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.558353 9 C s 127 -3.159700 5 C px 273 -2.958954 10 C py 157 2.796535 6 C py 214 2.768786 8 C px 99 -2.695202 4 C py 114 2.644360 4 C dyy 243 2.496072 9 C px 98 -2.420492 4 C px 97 -2.362717 4 C s Vector 396 Occ=0.000000D+00 E= 4.453344D+00 MO Center= -2.4D-01, 1.5D-01, 2.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.607755 10 C s 97 -5.892060 4 C s 242 -5.638084 9 C s 288 -5.415150 10 C dyy 112 5.233742 4 C dxy 126 4.754521 5 C s 155 -4.000536 6 C s 287 -3.834441 10 C dxz 244 -3.786447 9 C py 98 -3.493936 4 C px Vector 397 Occ=0.000000D+00 E= 4.488489D+00 MO Center= 8.0D-02, -2.5D-01, -4.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.742772 8 C s 273 3.573820 10 C py 457 3.170673 18 H s 271 3.092097 10 C s 99 2.795862 4 C py 97 -2.472966 4 C s 243 -2.393978 9 C px 155 -2.346739 6 C s 238 -2.232568 9 C s 141 -2.201347 5 C dxy Vector 398 Occ=0.000000D+00 E= 4.604383D+00 MO Center= -1.2D-01, 2.9D-01, 9.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -6.688220 8 C s 97 6.444689 4 C s 228 5.034320 8 C dxy 155 4.944531 6 C s 242 4.955626 9 C s 288 4.542159 10 C dyy 93 -4.063033 4 C s 271 -3.921008 10 C s 209 3.742999 8 C s 257 3.696059 9 C dxy Vector 399 Occ=0.000000D+00 E= 4.654807D+00 MO Center= 1.3D+00, -1.0D+00, -9.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 -3.883469 15 C s 112 3.783978 4 C dxy 141 3.256596 5 C dxy 271 2.937405 10 C s 228 -2.813355 8 C dxy 115 -2.521902 4 C dyz 99 2.486392 4 C py 447 2.415861 17 H s 288 -2.395189 10 C dyy 257 -2.381690 9 C dxy Vector 400 Occ=0.000000D+00 E= 4.753903D+00 MO Center= -5.2D-01, -2.0D-01, 3.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.904063 2 N s 329 -2.573176 12 N s 259 2.429952 9 C dyy 333 -1.748000 12 N s 248 -1.640286 9 C py 99 -1.519096 4 C py 126 -1.436496 5 C s 331 -1.424571 12 N py 230 -1.293337 8 C dyy 412 1.232975 15 C s Vector 401 Occ=0.000000D+00 E= 4.766058D+00 MO Center= -3.0D-01, 6.1D-01, 2.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.587529 4 C s 126 -6.400685 5 C s 242 6.256248 9 C s 213 -5.148187 8 C s 271 -3.650220 10 C s 272 -3.464001 10 C px 300 -3.402968 11 C s 112 -3.071312 4 C dxy 156 -3.041619 6 C px 457 3.037134 18 H s Vector 402 Occ=0.000000D+00 E= 4.831813D+00 MO Center= -3.9D-01, -1.6D+00, 1.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.379341 9 C s 271 -4.485626 10 C s 244 3.955118 9 C py 329 2.607349 12 N s 272 -2.435530 10 C px 126 -2.402102 5 C s 155 2.153835 6 C s 214 2.142948 8 C px 97 2.068939 4 C s 215 -1.986391 8 C py Vector 403 Occ=0.000000D+00 E= 4.840252D+00 MO Center= -5.0D-01, 1.1D+00, 4.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.769451 5 C s 271 4.488619 10 C s 242 -4.448099 9 C s 39 -3.531007 2 N s 97 -2.888621 4 C s 98 -2.678087 4 C px 155 -2.401482 6 C s 273 -2.264695 10 C py 215 1.934995 8 C py 272 1.929003 10 C px Vector 404 Occ=0.000000D+00 E= 4.854630D+00 MO Center= -4.7D-01, -4.9D-01, 2.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.902492 9 C s 329 3.876805 12 N s 244 3.078597 9 C py 213 -2.873633 8 C s 271 -2.517642 10 C s 215 -1.908762 8 C py 214 1.898728 8 C px 272 -1.852362 10 C px 296 -1.759875 11 C s 304 -1.744158 11 C s Vector 405 Occ=0.000000D+00 E= 4.902200D+00 MO Center= -8.5D-01, 9.2D-01, 5.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.372875 5 C s 213 2.412868 8 C s 242 -2.385211 9 C s 98 -1.762234 4 C px 300 1.679461 11 C s 99 -1.631102 4 C py 112 1.481277 4 C dxy 329 -1.430930 12 N s 127 -1.404571 5 C px 273 -1.355593 10 C py Vector 406 Occ=0.000000D+00 E= 4.927997D+00 MO Center= -7.6D-01, 9.9D-01, 5.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.411262 10 C s 126 -3.677714 5 C s 273 2.508763 10 C py 304 -2.520217 11 C s 242 -2.468810 9 C s 98 2.441722 4 C px 99 2.313145 4 C py 155 1.761781 6 C s 287 -1.729328 10 C dxz 243 -1.647023 9 C px Vector 407 Occ=0.000000D+00 E= 4.939442D+00 MO Center= -7.2D-01, -4.2D-01, 4.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 1.690013 14 O s 213 1.322817 8 C s 344 1.289832 12 N dxy 242 -1.276773 9 C s 362 -1.229632 13 O s 334 1.185806 12 N px 278 1.109426 10 C pz 249 -1.085668 9 C pz 336 0.938202 12 N pz 347 0.867472 12 N dyz Vector 408 Occ=0.000000D+00 E= 4.952053D+00 MO Center= -2.4D-01, -6.7D-01, 1.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 3.667577 9 C px 273 -3.077500 10 C py 214 2.849636 8 C px 245 -2.625942 9 C pz 213 -2.246310 8 C s 216 -1.882595 8 C pz 271 1.778327 10 C s 157 1.552827 6 C py 98 -1.512158 4 C px 102 -1.451741 4 C px Vector 409 Occ=0.000000D+00 E= 4.956412D+00 MO Center= -5.8D-01, -7.2D-01, 3.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.513226 8 C s 243 -2.204591 9 C px 362 2.152045 13 O s 334 -1.929023 12 N px 14 -1.870880 1 O s 391 -1.876725 14 O s 214 -1.804012 8 C px 245 1.678022 9 C pz 273 1.675396 10 C py 347 -1.674252 12 N dyz Vector 410 Occ=0.000000D+00 E= 4.992903D+00 MO Center= -3.5D-02, 9.5D-01, 1.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.131143 10 C s 126 2.986991 5 C s 112 2.880985 4 C dxy 273 -2.523948 10 C py 244 -2.423062 9 C py 215 2.323752 8 C py 97 -2.176721 4 C s 143 2.075854 5 C dyy 242 -2.085670 9 C s 103 -2.052851 4 C py Vector 411 Occ=0.000000D+00 E= 5.014031D+00 MO Center= -1.5D-01, -2.1D+00, 3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 2.691214 9 C py 333 2.622800 12 N s 242 -1.925996 9 C s 214 -1.433283 8 C px 159 -1.376315 6 C s 243 -1.280924 9 C px 99 1.153355 4 C py 97 -1.125001 4 C s 273 1.107855 10 C py 216 1.036554 8 C pz Vector 412 Occ=0.000000D+00 E= 5.026190D+00 MO Center= -4.1D-01, 2.3D+00, 1.0D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 4.877685 11 C s 101 3.837978 4 C s 159 -3.627814 6 C s 278 -2.999827 10 C pz 276 2.899289 10 C px 275 -2.611236 10 C s 99 -2.124173 4 C py 131 2.131620 5 C px 248 -2.132648 9 C py 133 -2.025734 5 C pz Vector 413 Occ=0.000000D+00 E= 5.041980D+00 MO Center= -5.4D-01, 6.9D-01, 3.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.259592 9 C dxy 271 -2.069699 10 C s 228 1.908965 8 C dxy 242 1.914667 9 C s 112 1.709884 4 C dxy 300 -1.564124 11 C s 99 -1.528834 4 C py 412 1.479858 15 C s 260 -1.468288 9 C dyz 273 -1.419041 10 C py Vector 414 Occ=0.000000D+00 E= 5.049780D+00 MO Center= -5.6D-01, -2.4D+00, -5.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 4.272880 11 C s 159 -3.188130 6 C s 271 3.159358 10 C s 101 2.534280 4 C s 275 -2.225514 10 C s 276 2.176473 10 C px 103 1.949410 4 C py 131 1.690307 5 C px 43 -1.679099 2 N s 242 -1.560756 9 C s Vector 415 Occ=0.000000D+00 E= 5.057296D+00 MO Center= 2.1D+00, 8.4D-01, -1.3D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.140915 10 C s 43 1.499689 2 N s 242 -1.217177 9 C s 183 1.205218 7 O pz 162 -1.035630 6 C pz 155 -0.952533 6 C s 179 -0.950675 7 O pz 72 -0.904860 3 O s 39 -0.894194 2 N s 181 0.811253 7 O px Vector 416 Occ=0.000000D+00 E= 5.061957D+00 MO Center= -9.6D-01, 1.9D+00, 3.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.753873 2 N s 103 -2.598160 4 C py 271 2.226449 10 C s 14 -2.202022 1 O s 102 2.130723 4 C px 104 -1.988166 4 C pz 39 -1.939190 2 N s 155 -1.769276 6 C s 101 -1.637286 4 C s 99 1.439269 4 C py Vector 417 Occ=0.000000D+00 E= 5.094929D+00 MO Center= 7.3D-01, -1.5D+00, -7.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 4.088963 12 N s 244 -3.429321 9 C py 271 3.317817 10 C s 215 2.713617 8 C py 272 1.926137 10 C px 329 -1.914461 12 N s 155 -1.739985 6 C s 157 1.586098 6 C py 362 -1.569733 13 O s 161 1.507492 6 C py Vector 418 Occ=0.000000D+00 E= 5.112027D+00 MO Center= -1.5D+00, 1.3D-01, 8.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -2.232617 10 C s 213 2.142475 8 C s 300 2.099617 11 C s 288 -1.626234 10 C dyy 257 -1.595393 9 C dxy 243 -1.463673 9 C px 299 1.302756 11 C pz 112 1.287752 4 C dxy 289 -1.221348 10 C dyz 126 1.145321 5 C s Vector 419 Occ=0.000000D+00 E= 5.147155D+00 MO Center= 1.8D-01, 5.9D-02, -2.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.500698 2 N s 43 -3.294387 2 N s 228 -3.018369 8 C dxy 333 2.210644 12 N s 231 1.999657 8 C dyz 257 -1.894306 9 C dxy 414 -1.884417 15 C py 72 1.622921 3 O s 155 -1.591708 6 C s 98 1.558466 4 C px Vector 420 Occ=0.000000D+00 E= 5.160975D+00 MO Center= -4.7D-01, 1.0D+00, 4.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.643667 2 N s 43 -3.639953 2 N s 333 -3.211703 12 N s 271 -2.568127 10 C s 329 2.579714 12 N s 244 2.036278 9 C py 93 -1.952948 4 C s 111 -1.842583 4 C dxx 97 1.799449 4 C s 122 1.807074 5 C s Vector 421 Occ=0.000000D+00 E= 5.176864D+00 MO Center= -2.1D-01, -1.6D+00, 8.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 9.015293 12 N s 329 -7.092283 12 N s 244 -4.037965 9 C py 248 3.913291 9 C py 43 -3.798978 2 N s 213 3.653434 8 C s 39 3.455616 2 N s 391 -3.294945 14 O s 242 -3.188625 9 C s 362 -3.136066 13 O s Vector 422 Occ=0.000000D+00 E= 5.205195D+00 MO Center= -3.8D-01, -1.2D+00, 3.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 -1.621328 8 C dyz 228 1.519842 8 C dxy 39 1.482928 2 N s 43 -1.413493 2 N s 387 -1.313016 14 O s 211 1.146665 8 C py 414 1.149829 15 C py 431 -1.121547 15 C dxy 215 1.094261 8 C py 413 -1.085791 15 C px Vector 423 Occ=0.000000D+00 E= 5.217145D+00 MO Center= -3.7D-01, -1.8D+00, 4.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 344 2.064706 12 N dxy 257 1.679546 9 C dxy 215 -1.486038 8 C py 213 1.470738 8 C s 358 1.347491 13 O s 229 1.227484 8 C dxz 391 -1.131932 14 O s 271 -1.091083 10 C s 239 1.082948 9 C px 347 1.081123 12 N dyz Vector 424 Occ=0.000000D+00 E= 5.291634D+00 MO Center= -3.7D-01, -1.7D-01, 3.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.679624 4 C dxy 288 -3.248206 10 C dyy 258 -2.786046 9 C dxz 97 -2.642149 4 C s 228 -2.639307 8 C dxy 329 2.449650 12 N s 286 -2.325573 10 C dxy 93 2.270982 4 C s 114 2.207508 4 C dyy 172 1.978900 6 C dyy Vector 425 Occ=0.000000D+00 E= 5.313635D+00 MO Center= -1.2D+00, 2.3D+00, 6.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 3.377216 11 C s 126 2.592310 5 C s 271 -2.089297 10 C s 39 -1.829592 2 N s 111 1.724530 4 C dxx 72 -1.683291 3 O s 53 1.639059 2 N dxx 54 -1.597761 2 N dxy 272 1.443636 10 C px 44 -1.381411 2 N px Vector 426 Occ=0.000000D+00 E= 5.446495D+00 MO Center= 1.3D+00, 8.7D-01, -8.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 4.746585 6 C py 215 3.920007 8 C py 99 -3.349329 4 C py 127 -2.885842 5 C px 170 -2.663520 6 C dxy 243 2.650239 9 C px 273 -2.616024 10 C py 39 2.540178 2 N s 214 2.270486 8 C px 244 -2.207023 9 C py Vector 427 Occ=0.000000D+00 E= 5.458914D+00 MO Center= -3.9D-01, 1.9D+00, 4.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.459866 2 N s 273 2.795884 10 C py 98 2.568580 4 C px 157 -2.539874 6 C py 243 -2.465956 9 C px 93 -2.449558 4 C s 214 -2.168608 8 C px 288 2.040396 10 C dyy 304 -2.047267 11 C s 112 -1.920708 4 C dxy Vector 428 Occ=0.000000D+00 E= 5.563609D+00 MO Center= -1.6D-01, -2.1D+00, -4.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 5.386059 12 N s 238 -3.660624 9 C s 258 3.195094 9 C dxz 256 -2.931801 9 C dxx 331 2.520972 12 N py 228 2.206128 8 C dxy 215 -2.149827 8 C py 261 -2.148722 9 C dzz 333 -2.010424 12 N s 288 1.983541 10 C dyy Vector 429 Occ=0.000000D+00 E= 6.204784D+00 MO Center= -1.1D+00, 2.5D+00, 8.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.945500 2 N s 35 -2.099085 2 N s 97 -1.862411 4 C s 126 1.791317 5 C s 53 -1.702152 2 N dxx 271 1.665326 10 C s 65 1.459334 3 O px 242 -1.360936 9 C s 43 -1.174667 2 N s 58 -1.140904 2 N dzz Vector 430 Occ=0.000000D+00 E= 6.211998D+00 MO Center= -5.1D-01, -2.6D+00, 1.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 3.796128 12 N s 242 -2.736999 9 C s 325 -2.370869 12 N s 343 -1.711292 12 N dxx 348 -1.643946 12 N dzz 271 1.342002 10 C s 213 1.287741 8 C s 384 1.165582 14 O px 345 -1.154649 12 N dxz 387 -0.993753 14 O s Vector 431 Occ=0.000000D+00 E= 6.360156D+00 MO Center= 1.6D+00, 6.1D-02, -1.1D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 171 2.792575 6 C dxz 126 2.755579 5 C s 213 2.726061 8 C s 242 -2.248910 9 C s 228 -2.112744 8 C dxy 457 -2.117008 18 H s 97 -2.045276 4 C s 169 -2.032086 6 C dxx 152 -2.007898 6 C px 416 1.890357 15 C s Vector 432 Occ=0.000000D+00 E= 6.367965D+00 MO Center= 4.6D-02, -2.0D+00, -1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.679628 12 N px 126 1.642893 5 C s 328 1.544478 12 N pz 171 1.498058 6 C dxz 271 1.499246 10 C s 242 -1.331209 9 C s 391 1.300625 14 O s 344 -1.210000 12 N dxy 362 -1.205600 13 O s 228 -1.189704 8 C dxy Vector 433 Occ=0.000000D+00 E= 6.380994D+00 MO Center= -9.1D-01, 2.7D+00, 8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 2.002762 2 N px 72 1.481130 3 O s 40 1.456942 2 N px 14 -1.428139 1 O s 65 1.359411 3 O px 10 -1.323380 1 O s 38 1.237234 2 N pz 68 1.209338 3 O s 82 1.144903 3 O dxx 28 -1.057003 1 O dyz Vector 434 Occ=0.000000D+00 E= 6.699034D+00 MO Center= -6.0D-01, -2.8D+00, 1.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 0.924465 12 N s 273 0.908708 10 C py 304 -0.779025 11 C s 396 0.749897 14 O dxy 370 0.743990 13 O dyz 366 -0.582618 13 O dxx 400 0.582394 14 O dzz 248 -0.565398 9 C py 399 -0.559889 14 O dyz 159 0.556906 6 C s Vector 435 Occ=0.000000D+00 E= 6.717189D+00 MO Center= -6.7D-01, 3.0D+00, 1.3D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.311877 1 O dxz 242 -1.204394 9 C s 155 -1.057997 6 C s 128 -0.874349 5 C py 126 0.832511 5 C s 271 0.834703 10 C s 333 -0.794533 12 N s 19 -0.736594 1 O dxy 26 -0.686495 1 O dxz 157 -0.631863 6 C py Vector 436 Occ=0.000000D+00 E= 6.755465D+00 MO Center= -6.4D-01, -2.5D+00, 2.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 1.131145 11 C s 399 1.017729 14 O dyz 330 -0.983170 12 N px 159 -0.940309 6 C s 387 -0.896711 14 O s 358 0.866991 13 O s 276 0.834591 10 C px 332 -0.820648 12 N pz 126 -0.692274 5 C s 101 0.668877 4 C s Vector 437 Occ=0.000000D+00 E= 6.767036D+00 MO Center= -1.2D+00, 1.9D+00, 8.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.603074 5 C s 242 1.426048 9 C s 273 -1.380960 10 C py 243 1.370328 9 C px 98 -1.346006 4 C px 99 -1.281238 4 C py 214 1.191080 8 C px 213 -1.002662 8 C s 271 -0.992726 10 C s 40 0.970604 2 N px Vector 438 Occ=0.000000D+00 E= 6.774379D+00 MO Center= -1.1D+00, 2.0D+00, 7.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 2.625697 11 C s 304 1.559799 11 C s 99 1.363864 4 C py 272 1.268671 10 C px 213 -1.167756 8 C s 274 -0.979574 10 C pz 302 0.868300 11 C py 39 -0.818290 2 N s 40 -0.819180 2 N px 101 0.816709 4 C s Vector 439 Occ=0.000000D+00 E= 6.789447D+00 MO Center= 2.5D+00, 8.4D-01, -1.6D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.499785 7 O dyz 193 1.064258 7 O dxy 202 -0.794023 7 O dyz 300 -0.574141 11 C s 199 -0.565444 7 O dxy 173 0.492301 6 C dyz 126 -0.370955 5 C s 249 0.325549 9 C pz 170 0.318193 6 C dxy 391 -0.319334 14 O s Vector 440 Occ=0.000000D+00 E= 6.800577D+00 MO Center= -1.4D+00, 2.6D+00, 8.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.961809 2 N s 80 -1.431432 3 O dyz 39 1.366808 2 N s 304 1.235314 11 C s 99 -1.155563 4 C py 271 -1.106981 10 C s 242 -1.092014 9 C s 14 -1.059078 1 O s 72 -1.010522 3 O s 98 1.014303 4 C px Vector 441 Occ=0.000000D+00 E= 6.812108D+00 MO Center= -8.1D-01, -1.6D+00, 2.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 4.286121 9 C px 271 4.115878 10 C s 273 -3.754207 10 C py 213 -3.202228 8 C s 245 -3.133255 9 C pz 214 2.619580 8 C px 244 -1.931011 9 C py 216 -1.630887 8 C pz 215 1.490186 8 C py 157 1.348240 6 C py Vector 442 Occ=0.000000D+00 E= 6.829069D+00 MO Center= -5.8D-01, -2.7D+00, 1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 5.003984 12 N s 244 3.815659 9 C py 329 3.338955 12 N s 215 -2.091004 8 C py 271 -1.944979 10 C s 272 -1.899174 10 C px 97 1.638947 4 C s 416 -1.522540 15 C s 155 1.443433 6 C s 274 1.283812 10 C pz Vector 443 Occ=0.000000D+00 E= 6.902874D+00 MO Center= 2.3D+00, 7.7D-01, -1.4D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -1.698915 8 C dxy 172 1.616983 6 C dyy 242 1.509910 9 C s 112 1.208240 4 C dxy 231 1.188234 8 C dyz 141 1.171908 5 C dxy 184 1.175877 7 O s 288 -1.162661 10 C dyy 156 -1.116986 6 C px 271 1.091548 10 C s Vector 444 Occ=0.000000D+00 E= 6.906925D+00 MO Center= -4.7D-01, -2.7D+00, 1.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 3.047939 12 N s 300 -1.097096 11 C s 362 -0.885707 13 O s 391 -0.886720 14 O s 244 0.880503 9 C py 367 -0.858435 13 O dxy 271 -0.808883 10 C s 399 -0.650579 14 O dyz 335 0.647127 12 N py 395 0.638172 14 O dxx Vector 445 Occ=0.000000D+00 E= 6.933702D+00 MO Center= -7.8D-01, 2.8D+00, 9.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 -2.211486 11 C s 271 2.162727 10 C s 97 1.560844 4 C s 273 -1.412296 10 C py 243 1.238389 9 C px 242 -1.164335 9 C s 304 -1.093194 11 C s 112 1.007491 4 C dxy 43 0.907401 2 N s 245 -0.885572 9 C pz Vector 446 Occ=0.000000D+00 E= 6.948063D+00 MO Center= -1.6D+00, 2.6D+00, 7.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 273 2.364463 10 C py 99 1.894093 4 C py 126 -1.609515 5 C s 98 1.430562 4 C px 271 1.344370 10 C s 97 -1.333732 4 C s 243 -1.255430 9 C px 300 1.224752 11 C s 78 1.104314 3 O dxz 304 1.105086 11 C s Vector 447 Occ=0.000000D+00 E= 6.979711D+00 MO Center= -6.1D-01, -2.9D+00, 1.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.769649 9 C px 400 0.705307 14 O dzz 271 0.700978 10 C s 371 -0.692757 13 O dzz 332 0.625166 12 N pz 213 -0.602845 8 C s 395 -0.586775 14 O dxx 333 0.576192 12 N s 367 -0.574395 13 O dxy 329 0.549136 12 N s Vector 448 Occ=0.000000D+00 E= 7.022595D+00 MO Center= -7.4D-01, -1.1D+00, 4.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 273 1.546752 10 C py 213 1.506465 8 C s 243 -1.405295 9 C px 126 -1.171357 5 C s 245 1.077626 9 C pz 98 1.026170 4 C px 214 -0.989783 8 C px 99 0.979368 4 C py 330 -0.932718 12 N px 387 -0.890881 14 O s Vector 449 Occ=0.000000D+00 E= 7.022937D+00 MO Center= 2.4D+00, 8.9D-01, -1.6D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.937385 10 C s 192 0.888396 7 O dxx 197 -0.879165 7 O dzz 194 0.695004 7 O dxz 198 -0.644528 7 O dxx 203 0.644072 7 O dzz 126 -0.531498 5 C s 200 -0.516970 7 O dxz 196 0.463549 7 O dyz 169 -0.460966 6 C dxx Vector 450 Occ=0.000000D+00 E= 7.032835D+00 MO Center= -7.6D-01, 9.7D-01, 5.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.651107 10 C s 126 -1.840364 5 C s 99 1.488287 4 C py 98 1.253978 4 C px 244 -0.907523 9 C py 213 -0.887197 8 C s 100 -0.758392 4 C pz 242 -0.760959 9 C s 243 0.756319 9 C px 68 0.748993 3 O s Vector 451 Occ=0.000000D+00 E= 7.124601D+00 MO Center= -1.2D+00, 2.9D+00, 9.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.638362 2 N s 41 -1.426339 2 N py 126 -1.374425 5 C s 77 -1.195077 3 O dxy 83 1.104492 3 O dxy 98 1.099972 4 C px 273 1.086677 10 C py 40 0.870599 2 N px 333 0.855061 12 N s 93 -0.844704 4 C s Vector 452 Occ=0.000000D+00 E= 7.156051D+00 MO Center= -5.9D-01, -2.9D+00, 1.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 2.239706 12 N s 333 1.901173 12 N s 331 1.743035 12 N py 304 -1.460999 11 C s 238 -1.450408 9 C s 271 -1.410335 10 C s 159 1.262595 6 C s 396 1.158969 14 O dxy 402 -1.102528 14 O dxy 242 1.090762 9 C s Vector 453 Occ=0.000000D+00 E= 7.294738D+00 MO Center= 2.7D+00, 8.2D-01, -1.7D+00, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 170 2.493349 6 C dxy 126 -2.234458 5 C s 193 -1.551804 7 O dxy 173 -1.537022 6 C dyz 199 1.531848 7 O dxy 242 1.272032 9 C s 186 -1.196021 7 O py 230 -1.186914 8 C dyy 213 1.155386 8 C s 97 1.071242 4 C s Vector 454 Occ=0.000000D+00 E= 7.338494D+00 MO Center= 1.6D+00, 1.1D+00, -1.2D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.939307 7 O s 156 -3.150836 6 C px 126 -2.971349 5 C s 213 -2.725579 8 C s 185 -2.515486 7 O px 169 -2.490774 6 C dxx 68 2.253721 3 O s 271 2.165599 10 C s 158 2.108080 6 C pz 151 -1.916929 6 C s Vector 455 Occ=0.000000D+00 E= 7.368316D+00 MO Center= -6.4D-01, -2.7D+00, 1.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 -4.536298 14 O s 358 4.165351 13 O s 330 -2.761208 12 N px 332 -2.579600 12 N pz 213 1.581966 8 C s 271 -1.523010 10 C s 388 -1.443365 14 O px 245 1.351497 9 C pz 360 1.298473 13 O py 391 -1.285784 14 O s Vector 456 Occ=0.000000D+00 E= 7.379041D+00 MO Center= -6.9D-01, 2.4D+00, 1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.252111 1 O s 43 2.210549 2 N s 271 -2.166745 10 C s 42 -2.107293 2 N pz 41 -2.066681 2 N py 304 -2.059489 11 C s 68 -1.972393 3 O s 40 -1.845566 2 N px 99 -1.742421 4 C py 12 -1.660707 1 O py Vector 457 Occ=0.000000D+00 E= 7.386625D+00 MO Center= -7.3D-01, 2.1D+00, 9.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.637971 3 O s 184 -4.459780 7 O s 40 2.724691 2 N px 213 2.581739 8 C s 43 2.404222 2 N s 97 -2.342081 4 C s 69 2.211643 3 O px 156 2.089487 6 C px 169 1.701997 6 C dxx 151 1.643374 6 C s Vector 458 Occ=0.000000D+00 E= 7.405707D+00 MO Center= -4.5D-01, -2.2D+00, 4.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 4.078123 9 C py 358 3.944277 13 O s 333 3.763066 12 N s 244 3.296257 9 C py 331 2.877420 12 N py 387 2.777961 14 O s 10 -2.007855 1 O s 161 1.879246 6 C py 416 -1.862030 15 C s 325 -1.820031 12 N s Vector 459 Occ=0.000000D+00 E= 8.629340D+00 MO Center= 1.5D-01, 2.7D-01, -6.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 4.703883 12 N s 43 3.710710 2 N s 267 -3.613473 10 C s 242 -3.414817 9 C s 93 -3.395416 4 C s 97 -3.064217 4 C s 122 -2.956889 5 C s 126 -2.710275 5 C s 238 -2.495740 9 C s 271 -2.341430 10 C s Vector 460 Occ=0.000000D+00 E= 8.667821D+00 MO Center= 1.3D+00, -7.4D-01, -9.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 4.955049 15 C s 209 3.854523 8 C s 213 3.226502 8 C s 43 2.882924 2 N s 333 -2.854329 12 N s 416 2.557200 15 C s 122 -2.394680 5 C s 97 -1.987500 4 C s 424 -1.988232 15 C dxx 226 -1.973487 8 C dzz Vector 461 Occ=0.000000D+00 E= 8.690494D+00 MO Center= 3.0D-01, 4.7D-02, -1.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 3.381969 5 C s 238 -3.372341 9 C s 267 -3.344979 10 C s 271 -3.319735 10 C s 333 2.972323 12 N s 242 -2.629058 9 C s 97 2.460982 4 C s 412 2.122756 15 C s 126 1.846783 5 C s 259 1.791936 9 C dyy Vector 462 Occ=0.000000D+00 E= 8.827246D+00 MO Center= 9.4D-01, 4.5D-01, -5.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.621788 6 C s 151 5.064122 6 C s 300 2.829796 11 C s 97 -2.768887 4 C s 163 -2.538031 6 C dxx 168 -2.525584 6 C dzz 166 -2.492618 6 C dyy 93 -2.439656 4 C s 296 2.422021 11 C s 169 -2.365701 6 C dxx Vector 463 Occ=0.000000D+00 E= 8.847307D+00 MO Center= -1.4D+00, -1.5D-01, 9.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 7.737774 11 C s 296 5.601019 11 C s 304 5.546942 11 C s 159 -3.165250 6 C s 308 -2.911861 11 C dxx 311 -2.922170 11 C dyy 313 -2.919100 11 C dzz 317 -2.651755 11 C dyy 319 -2.558582 11 C dzz 314 -2.503338 11 C dxx Vector 464 Occ=0.000000D+00 E= 8.892686D+00 MO Center= 6.4D-01, -5.4D-01, -4.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 4.523734 10 C s 416 4.127338 15 C s 155 3.957272 6 C s 213 -3.871127 8 C s 242 -3.671226 9 C s 304 3.642136 11 C s 126 -3.576799 5 C s 267 2.864223 10 C s 238 -2.667515 9 C s 412 2.582791 15 C s Vector 465 Occ=0.000000D+00 E= 8.934286D+00 MO Center= 8.6D-01, 2.8D-01, -5.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.704874 5 C s 97 5.519096 4 C s 213 5.046562 8 C s 416 -3.902602 15 C s 242 -3.271438 9 C s 122 -2.846114 5 C s 209 2.790183 8 C s 93 2.765929 4 C s 304 -2.602737 11 C s 412 -2.191701 15 C s Vector 466 Occ=0.000000D+00 E= 9.033742D+00 MO Center= 2.5D-01, -1.3D-01, -1.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -9.008404 10 C s 242 8.538134 9 C s 213 -7.078261 8 C s 97 6.833516 4 C s 126 -5.997517 5 C s 155 4.956190 6 C s 300 2.904431 11 C s 416 2.856214 15 C s 238 2.288331 9 C s 267 -2.268468 10 C s Vector 467 Occ=0.000000D+00 E= 1.267901D+01 MO Center= -9.5D-01, 2.5D+00, 8.0D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.141443 2 N s 35 6.824784 2 N s 47 -3.223773 2 N dxx 50 -3.235345 2 N dyy 52 -3.239449 2 N dzz 56 -2.665796 2 N dyy 58 -2.655926 2 N dzz 53 -2.641475 2 N dxx 31 -1.856349 2 N s 126 0.894832 5 C s Vector 468 Occ=0.000000D+00 E= 1.270471D+01 MO Center= -4.3D-01, -2.4D+00, 9.9D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 7.764230 12 N s 325 6.725532 12 N s 337 -3.231750 12 N dxx 340 -3.243031 12 N dyy 342 -3.232501 12 N dzz 343 -2.711812 12 N dxx 346 -2.717778 12 N dyy 348 -2.724775 12 N dzz 321 -1.856881 12 N s 248 1.404770 9 C py Vector 469 Occ=0.000000D+00 E= 1.773665D+01 MO Center= -1.1D+00, 2.9D+00, 1.1D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.660778 1 O s 43 5.566435 2 N s 10 5.423654 1 O s 64 5.021780 3 O s 68 4.545545 3 O s 14 -4.032477 1 O s 72 -3.435649 3 O s 18 -2.486040 1 O dxx 21 -2.485658 1 O dyy 23 -2.483674 1 O dzz Vector 470 Occ=0.000000D+00 E= 1.779473D+01 MO Center= -5.8D-01, -2.8D+00, 5.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 5.459011 14 O s 387 5.462662 14 O s 333 5.115641 12 N s 358 5.013970 13 O s 354 4.958618 13 O s 391 -4.301600 14 O s 362 -4.125893 13 O s 395 -2.425397 14 O dxx 398 -2.423128 14 O dyy 400 -2.422861 14 O dzz Vector 471 Occ=0.000000D+00 E= 1.782550D+01 MO Center= 2.6D+00, 7.4D-01, -1.7D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.288355 7 O s 180 7.304890 7 O s 126 -3.316630 5 C s 192 -3.275290 7 O dxx 195 -3.256080 7 O dyy 197 -3.269924 7 O dzz 155 3.111862 6 C s 213 -3.079178 8 C s 201 -2.894975 7 O dyy 156 -2.857825 6 C px Vector 472 Occ=0.000000D+00 E= 1.793572D+01 MO Center= -7.7D-01, -1.2D+00, 4.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -5.415880 13 O s 358 5.125596 13 O s 391 4.938314 14 O s 387 -4.627455 14 O s 354 4.572780 13 O s 383 -4.147042 14 O s 72 3.517809 3 O s 68 -3.400213 3 O s 14 -3.240612 1 O s 64 -3.126149 3 O s Vector 473 Occ=0.000000D+00 E= 1.796230D+01 MO Center= -1.1D+00, 1.0D+00, 7.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -6.011111 3 O s 14 5.541424 1 O s 68 5.164344 3 O s 10 -4.556299 1 O s 64 4.553176 3 O s 6 -4.115205 1 O s 362 -4.106958 13 O s 391 3.941564 14 O s 44 -3.525269 2 N px 358 3.462386 13 O s Vector 474 Occ=0.000000D+00 E= 3.504604D+01 MO Center= 8.4D-01, 1.0D-01, -5.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.607563 9 C s 333 -4.534928 12 N s 155 4.315348 6 C s 97 3.980352 4 C s 43 -3.754815 2 N s 122 3.642208 5 C s 416 3.506158 15 C s 412 3.144075 15 C s 267 2.481399 10 C s 118 -2.353245 5 C s Vector 475 Occ=0.000000D+00 E= 3.553022D+01 MO Center= 2.5D-01, -8.0D-01, -2.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 6.056070 11 C s 416 -5.752794 15 C s 412 -4.178143 15 C s 97 3.675076 4 C s 271 -3.206290 10 C s 296 3.205874 11 C s 408 3.124182 15 C s 292 -2.738297 11 C s 242 2.693143 9 C s 213 2.254694 8 C s Vector 476 Occ=0.000000D+00 E= 3.579023D+01 MO Center= 2.7D-01, -5.4D-01, -2.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.254168 10 C s 300 -6.002559 11 C s 242 -4.906953 9 C s 412 -3.866635 15 C s 244 -3.127481 9 C py 97 -2.970047 4 C s 304 -2.955540 11 C s 43 -2.633363 2 N s 296 -2.646018 11 C s 126 2.594968 5 C s Vector 477 Occ=0.000000D+00 E= 3.600890D+01 MO Center= 5.9D-01, 1.2D-01, -3.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.943025 6 C s 213 -5.984934 8 C s 300 5.078763 11 C s 304 4.390256 11 C s 151 3.806425 6 C s 147 -3.240202 6 C s 416 3.105748 15 C s 296 2.765679 11 C s 159 -2.704095 6 C s 172 -2.445762 6 C dyy Vector 478 Occ=0.000000D+00 E= 3.603389D+01 MO Center= 8.2D-01, 6.5D-01, -4.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.447905 5 C s 213 -5.003595 8 C s 271 -4.213009 10 C s 122 3.948835 5 C s 242 3.302228 9 C s 118 -3.282384 5 C s 209 -2.913128 8 C s 143 -2.762596 5 C dyy 155 -2.479689 6 C s 97 -2.411279 4 C s Vector 479 Occ=0.000000D+00 E= 3.617934D+01 MO Center= 8.9D-02, -3.0D-01, -7.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 5.803143 8 C s 242 -5.546249 9 C s 304 -4.540402 11 C s 267 -4.127546 10 C s 209 2.561386 8 C s 263 2.571521 10 C s 416 -2.570582 15 C s 300 -2.510967 11 C s 238 -2.319742 9 C s 333 2.298653 12 N s Vector 480 Occ=0.000000D+00 E= 3.642533D+01 MO Center= 2.0D-01, 4.6D-01, -8.1D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.273777 4 C s 93 4.751792 4 C s 89 -3.655779 4 C s 126 -3.480333 5 C s 43 -3.145198 2 N s 209 -3.035944 8 C s 213 -2.831321 8 C s 114 -2.712758 4 C dyy 238 -2.640193 9 C s 333 2.595344 12 N s Vector 481 Occ=0.000000D+00 E= 3.688296D+01 MO Center= -5.4D-02, -1.8D-01, 3.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.798553 9 C s 238 4.673918 9 C s 271 -4.344300 10 C s 267 -3.798068 10 C s 304 -3.808839 11 C s 159 3.204907 6 C s 234 -3.176849 9 C s 122 -2.640285 5 C s 263 2.604206 10 C s 97 2.591199 4 C s Vector 482 Occ=0.000000D+00 E= 5.110182D+01 MO Center= -9.3D-01, 2.3D+00, 7.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.105249 2 N s 35 5.442005 2 N s 31 -4.439412 2 N s 56 -2.755328 2 N dyy 58 -2.708669 2 N dzz 30 2.607225 2 N s 52 -2.618790 2 N dzz 53 -2.613471 2 N dxx 47 -2.593419 2 N dxx 50 -2.604150 2 N dyy Vector 483 Occ=0.000000D+00 E= 5.132765D+01 MO Center= -4.5D-01, -2.3D+00, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 8.731346 12 N s 325 5.417433 12 N s 321 -4.458717 12 N s 346 -2.834597 12 N dyy 348 -2.728130 12 N dzz 343 -2.694683 12 N dxx 342 -2.628349 12 N dzz 320 2.611275 12 N s 337 -2.622984 12 N dxx 340 -2.620655 12 N dyy Vector 484 Occ=0.000000D+00 E= 6.736818D+01 MO Center= -1.1D+00, 3.0D+00, 1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.217791 2 N s 10 5.570136 1 O s 14 -4.483897 1 O s 68 4.435657 3 O s 6 3.945563 1 O s 72 -3.564073 3 O s 64 3.377284 3 O s 2 -3.322840 1 O s 60 -2.822386 3 O s 1 2.069694 1 O s Vector 485 Occ=0.000000D+00 E= 6.760558D+01 MO Center= 2.6D+00, 7.3D-01, -1.7D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.486457 7 O s 180 4.958910 7 O s 176 -4.299478 7 O s 126 -3.871174 5 C s 213 -3.816339 8 C s 155 3.601995 6 C s 156 -3.273377 6 C px 242 2.802733 9 C s 97 2.677807 4 C s 175 2.671886 7 O s Vector 486 Occ=0.000000D+00 E= 6.769687D+01 MO Center= -6.4D-01, -2.8D+00, -1.2D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 5.798181 14 O s 333 5.692519 12 N s 391 -4.937504 14 O s 358 4.894866 13 O s 362 -4.131899 13 O s 383 3.882080 14 O s 379 -3.312694 14 O s 354 3.250315 13 O s 350 -2.786053 13 O s 378 2.055434 14 O s Vector 487 Occ=0.000000D+00 E= 6.811680D+01 MO Center= -7.5D-01, -1.1D+00, 4.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 6.165907 13 O s 358 -5.452850 13 O s 391 -5.347146 14 O s 387 4.575763 14 O s 72 -4.048636 3 O s 14 3.687098 1 O s 68 3.638909 3 O s 354 -3.241586 13 O s 10 -3.074488 1 O s 334 -2.971125 12 N px Vector 488 Occ=0.000000D+00 E= 6.825854D+01 MO Center= -1.1D+00, 9.6D-01, 7.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 6.785269 3 O s 14 -6.134921 1 O s 68 -5.435422 3 O s 362 4.770621 13 O s 10 4.629159 1 O s 391 -4.464151 14 O s 44 3.999316 2 N px 358 -3.762229 13 O s 387 3.307413 14 O s 64 -3.180271 3 O s Final MO vectors ---------------- global array: alpha evecs[1:495,1:495], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.00024 -0.00050 0.55265 0.00562 -0.00000 -0.00006 2 0.00019 -0.00041 0.46328 0.00480 -0.00001 0.00001 3 0.00000 0.00000 -0.00090 -0.00008 -0.00000 -0.00008 4 0.00000 -0.00000 -0.00117 -0.00004 0.00000 -0.00013 5 0.00000 -0.00000 -0.00102 -0.00005 0.00000 -0.00011 6 0.00002 -0.00001 0.02056 0.00069 0.00003 0.00031 7 -0.00002 -0.00001 0.00062 0.00020 0.00000 0.00011 8 -0.00002 0.00003 0.00086 0.00012 -0.00001 0.00028 9 -0.00001 0.00001 0.00073 0.00013 -0.00002 0.00021 10 0.00009 -0.00035 0.04308 -0.00285 0.00008 -0.00207 11 0.00009 0.00011 -0.00097 -0.00056 0.00011 0.00093 12 0.00008 -0.00002 -0.00145 0.00032 0.00001 0.00121 13 0.00007 0.00008 -0.00118 0.00008 0.00005 0.00085 14 -0.00147 0.00196 -0.04733 0.01430 -0.00168 -0.00842 15 -0.00025 -0.00038 0.00354 0.00099 0.00024 0.00222 16 0.00031 0.00010 0.00639 -0.00218 0.00048 0.00086 17 0.00005 -0.00036 0.00476 -0.00131 0.00026 0.00147 18 -0.00001 0.00001 -0.00706 0.00001 -0.00000 0.00006 19 0.00000 0.00000 0.00020 0.00002 -0.00000 -0.00009 20 0.00000 0.00001 0.00014 0.00002 0.00000 -0.00009 21 -0.00001 0.00001 -0.00699 0.00001 -0.00001 0.00005 22 0.00000 -0.00000 0.00016 0.00004 0.00001 -0.00013 23 -0.00001 0.00001 -0.00700 0.00000 -0.00002 0.00005 24 -0.00003 0.00005 -0.01389 0.00020 -0.00004 -0.00006 25 -0.00001 -0.00002 -0.00033 -0.00012 0.00001 -0.00102 26 -0.00002 -0.00003 -0.00023 -0.00018 -0.00002 -0.00077 27 -0.00003 0.00003 -0.01399 0.00025 -0.00000 -0.00056 28 -0.00002 -0.00001 -0.00027 -0.00023 -0.00003 -0.00119 29 -0.00003 0.00003 -0.01396 0.00028 0.00002 -0.00020 30 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.55927 31 0.00001 0.00001 0.00005 0.00004 -0.00002 0.45762 32 -0.00000 -0.00000 0.00008 -0.00017 -0.00000 -0.00015 33 -0.00000 -0.00000 0.00012 0.00002 0.00001 0.00022 34 -0.00000 -0.00001 0.00010 -0.00003 0.00000 0.00010 35 0.00020 0.00021 0.00059 0.00015 0.00029 0.02503 36 0.00000 0.00000 0.00028 -0.00056 0.00002 -0.00038 37 0.00002 0.00001 0.00039 -0.00000 -0.00006 0.00059 38 0.00001 0.00002 0.00035 -0.00020 -0.00003 0.00027 39 -0.00102 -0.00093 -0.00026 0.00084 -0.00063 0.05007 40 -0.00011 0.00009 -0.00133 0.00273 -0.00071 -0.00165 41 0.00038 0.00038 -0.00228 -0.00136 0.00057 0.00159 42 0.00025 0.00008 -0.00220 -0.00012 0.00062 0.00052 43 -0.00033 0.00186 0.02567 0.02762 0.00284 -0.00231 44 0.00167 -0.00196 0.01589 -0.02184 0.00001 -0.00293 45 -0.00045 -0.00236 0.01054 -0.00441 0.00050 0.00696 46 0.00041 -0.00184 0.01247 -0.00952 -0.00003 0.00318 47 0.00000 0.00001 0.00007 0.00011 -0.00000 -0.00919 48 -0.00000 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