argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS scratch_dir /home/bylaska/Projects/Work/RUNARROWS ######################### START NWCHEM INPUT DECK - NWJOB 121952 ######################## # # NWChemJobId: 60c02d496d502df34e05c850 # # NWChem Input Generation (tnt_submit5) - The current time is Tue Jun 8 19:53:55 2021 # - adding tag homolumoresubmitjob:60600:homolumoresubmitjob osmiles:COC1=C(N(=O)=O)[C@@H](C(=C[CH]1)N(=O)=O)O:osmiles to input deck. # # - pubchem_synonyms = [''] # # - queue_number = 121952 # - mformula = C7H7N2O6 # - name = /srv/arrows/Projects/Work/homolumo-60600.xyz theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{-1} basisHZ{default} property{mo_coefficients} # - smiles = COC1=C(N(=O)=O)[C@@H](C(=C[CH]1)N(=O)=O)O # - csmiles = COC1=C(N(=O)=O)[C@@H](C(=C[CH]1)N(=O)=O)O # - InChI = InChI=1S/C7H7N2O6/c1-15-5-3-2-4(8(11)12)7(10)6(5)9(13)14/h2-3,7,10H,1H3/t7-/m1/s1 # - InChIKey = PVBSNVJTKGBZFD-SSDOTTSWSA-N # - pubchem_cid = 0 # - pubchem_smiles = # - pubchem_iupac = # - pubchem_synonym0 = # - theory = dft # - pspw4 = False # - paw = False # - xc = pbe # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = pbe # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = cb # - solvation_type = COSMO # - charge = -1 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # O O # ___ ___ # ___ \_ _/ ___ # \_ _/ # N # # # # | # | # H H | # | # \ _\ | # \ / \ __ H # | \_ | __/ \__ __ # \ \\ _/ _ \_ _/ # \\ __/ \_ \__ _/ # O __________/ \__ \__/ # | \__ | # | | # | | # | | # | | # | | # | | # | __ . # O \_ |_ \__ _/ \_ # \_ \_ ___/ \__ \_ _/ \_ # \_ \ ___/ \_ \_ _/ \__ # \ \__ _/ # N \__/ H # | # | # | | | # | | | # | | | H # # # O O / # / # ___ / # \___ / # \/________ H # | # | # | # | # | # | # # # H # # # # # title "swnc: cb theory=dft xc=pbe formula=C7H7N2O6 charge=-1 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:60600:homolumoresubmitjob osmiles:COC1=C(N(=O)=O)[C@@H](C(=C[CH]1)N(=O)=O)O:osmiles echo start dft-pbe-121952 memory 1900 mb charge -1 geometry units angstroms print xyz noautosym noautoz C -1.382735 -2.750225 -2.381021 O -1.381699 -1.371750 -2.036005 C -0.662944 -0.987327 -0.938534 C -0.618125 0.380304 -0.605049 C 0.350475 0.909038 0.424823 C 0.806014 -0.173418 1.348080 C 0.710004 -1.505865 1.005956 C 0.042074 -1.922915 -0.151923 N 1.361456 0.192322 2.602828 O 1.822034 -0.706026 3.360998 O 1.360773 1.406271 2.926009 H -0.141700 1.705236 1.002851 O 1.521936 1.509073 -0.220248 N -1.342005 1.372254 -1.290704 O -2.300146 1.085747 -2.049954 O -0.985282 2.582384 -1.099489 H -2.004421 -2.822583 -3.280987 H -1.822418 -3.371606 -1.583451 H -0.368080 -3.118492 -2.606224 H 1.144752 -2.238839 1.685226 H 0.029146 -2.979126 -0.404534 H 1.137111 2.289914 -0.662892 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 xpbe96 cpbe96 iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.096000 1.576000 1.635000 1.635000 2.096000 1.635000 1.635000 1.635000 2.126000 1.576000 1.576000 1.172000 1.576000 2.126000 1.576000 1.576000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-pbe-121952.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 56 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-pbe-121952.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 57 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 121952 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = arrow4 program = /home/bylaska/bin/nwchem date = Sat Aug 7 18:06:06 2021 compiled = Thu_Oct_18_13:57:08_2018 source = /home/bylaska/nwchem-releases/nwchem-new nwchem branch = Development nwchem revision = N/A ga revision = 5.6.5 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw prefix = dft-pbe-121952. data base = /home/bylaska/Projects/Work/RUNARROWS/dft-pbe-121952.db status = startup nproc = 32 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS 0 scratch = /home/bylaska/Projects/Work/RUNARROWS NWChem Input Module ------------------- swnc: cb theory=dft xc=pbe formula=C7H7N2O6 charge=-1 mult=1 ------------------------------------------------------------ Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -1.32760034 -2.75166356 -2.40443845 2 O 8.0000 -1.32656434 -1.37318856 -2.05942245 3 C 6.0000 -0.60780934 -0.98876556 -0.96195145 4 C 6.0000 -0.56299034 0.37886544 -0.62846645 5 C 6.0000 0.40560966 0.90759944 0.40140555 6 C 6.0000 0.86114866 -0.17485656 1.32466255 7 C 6.0000 0.76513866 -1.50730356 0.98253855 8 C 6.0000 0.09720866 -1.92435356 -0.17534045 9 N 7.0000 1.41659066 0.19088344 2.57941055 10 O 8.0000 1.87716866 -0.70746456 3.33758055 11 O 8.0000 1.41590766 1.40483244 2.90259155 12 H 1.0000 -0.08656534 1.70379744 0.97943355 13 O 8.0000 1.57707066 1.50763444 -0.24366545 14 N 7.0000 -1.28687034 1.37081544 -1.31412145 15 O 8.0000 -2.24501134 1.08430844 -2.07337145 16 O 8.0000 -0.93014734 2.58094544 -1.12290645 17 H 1.0000 -1.94928634 -2.82402156 -3.30440445 18 H 1.0000 -1.76728334 -3.37304456 -1.60686845 19 H 1.0000 -0.31294534 -3.11993056 -2.62964145 20 H 1.0000 1.19988666 -2.24027756 1.66180855 21 H 1.0000 0.08428066 -2.98056456 -0.42795145 22 H 1.0000 1.19224566 2.28847544 -0.68630945 Atomic Mass ----------- C 12.000000 O 15.994910 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 1033.4115234129 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 22 geometry C -1.32760034 -2.75166356 -2.40443845 O -1.32656434 -1.37318856 -2.05942245 C -0.60780934 -0.98876556 -0.96195145 C -0.56299034 0.37886544 -0.62846645 C 0.40560966 0.90759944 0.40140555 C 0.86114866 -0.17485656 1.32466255 C 0.76513866 -1.50730356 0.98253855 C 0.09720866 -1.92435356 -0.17534045 N 1.41659066 0.19088344 2.57941055 O 1.87716866 -0.70746456 3.33758055 O 1.41590766 1.40483244 2.90259155 H -0.08656534 1.70379744 0.97943355 O 1.57707066 1.50763444 -0.24366545 N -1.28687034 1.37081544 -1.31412145 O -2.24501134 1.08430844 -2.07337145 O -0.93014734 2.58094544 -1.12290645 H -1.94928634 -2.82402156 -3.30440445 H -1.76728334 -3.37304456 -1.60686845 H -0.31294534 -3.11993056 -2.62964145 H 1.19988666 -2.24027756 1.66180855 H 0.08428066 -2.98056456 -0.42795145 H 1.19224566 2.28847544 -0.68630945 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 O | 1 C | 2.68529 | 1.42100 3 C | 2 O | 2.58335 | 1.36705 4 C | 3 C | 2.66152 | 1.40842 5 C | 4 C | 2.85241 | 1.50943 6 C | 5 C | 2.82299 | 1.49386 7 C | 6 C | 2.60596 | 1.37901 8 C | 3 C | 2.66654 | 1.41107 8 C | 7 C | 2.64612 | 1.40027 9 N | 6 C | 2.68359 | 1.42010 10 O | 9 N | 2.38584 | 1.26253 11 O | 9 N | 2.37393 | 1.25623 12 H | 5 C | 2.07894 | 1.10013 13 O | 5 C | 2.76990 | 1.46577 14 N | 4 C | 2.65780 | 1.40645 15 O | 14 N | 2.37278 | 1.25562 16 O | 14 N | 2.41133 | 1.27602 17 H | 1 C | 2.07153 | 1.09621 18 H | 1 C | 2.08346 | 1.10252 19 H | 1 C | 2.08373 | 1.10266 20 H | 7 C | 2.05942 | 1.08980 21 H | 8 C | 2.05239 | 1.08608 22 H | 13 O | 1.84550 | 0.97659 ------------------------------------------------------------------------------ number of included internuclear distances: 22 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 O | 1 C | 17 H | 105.29 2 O | 1 C | 18 H | 111.80 2 O | 1 C | 19 H | 111.89 17 H | 1 C | 18 H | 109.30 17 H | 1 C | 19 H | 109.40 18 H | 1 C | 19 H | 109.06 1 C | 2 O | 3 C | 117.91 2 O | 3 C | 4 C | 118.68 2 O | 3 C | 8 C | 121.59 4 C | 3 C | 8 C | 119.73 3 C | 4 C | 5 C | 121.47 3 C | 4 C | 14 N | 123.58 5 C | 4 C | 14 N | 114.57 4 C | 5 C | 6 C | 111.32 4 C | 5 C | 12 H | 108.96 4 C | 5 C | 13 O | 110.85 6 C | 5 C | 12 H | 109.64 6 C | 5 C | 13 O | 108.96 12 H | 5 C | 13 O | 107.01 5 C | 6 C | 7 C | 121.71 5 C | 6 C | 9 N | 118.60 7 C | 6 C | 9 N | 119.69 6 C | 7 C | 8 C | 121.74 6 C | 7 C | 20 H | 117.87 8 C | 7 C | 20 H | 120.36 3 C | 8 C | 7 C | 120.12 3 C | 8 C | 21 H | 120.61 7 C | 8 C | 21 H | 119.19 6 C | 9 N | 10 O | 119.34 6 C | 9 N | 11 O | 118.42 10 O | 9 N | 11 O | 122.23 5 C | 13 O | 22 H | 102.23 4 C | 14 N | 15 O | 121.78 4 C | 14 N | 16 O | 116.87 15 O | 14 N | 16 O | 121.35 ------------------------------------------------------------------------------ number of included internuclear angles: 35 ============================================================================== warning:::::::::::::: from_nwchemrc NWCHEM_BASIS_LIBRARY set to: but file does not exist ! using compiled in library 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 pbe96 is a nonlocal functional; adding pw91lda local functional. unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=pbe formula=C7H7N2O6 charge=-1 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 6.000 2.096 2 8.000 1.576 3 6.000 1.635 4 6.000 1.635 5 6.000 2.096 6 6.000 1.635 7 6.000 1.635 8 6.000 1.635 9 7.000 2.126 10 8.000 1.576 11 8.000 1.576 12 1.000 1.172 13 8.000 1.576 14 7.000 2.126 15 8.000 1.576 16 8.000 1.576 17 1.000 1.172 18 1.000 1.172 19 1.000 1.172 20 1.000 1.172 21 1.000 1.172 22 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -2.50880087 -5.19989014 -4.54372983 2.096 2 -2.50684311 -2.59495011 -3.89174413 1.576 3 -1.14859311 -1.86849597 -1.81782466 1.635 4 -1.06389748 0.71595187 -1.18762938 1.635 5 0.76649111 1.71511425 0.75854650 2.096 6 1.62733500 -0.33043098 2.50324925 1.635 7 1.44590241 -2.84839071 1.85672863 1.635 8 0.18369773 -3.63650093 -0.33134541 1.635 9 2.67696818 0.36071740 4.87437915 2.126 10 3.54733440 -1.33691416 6.30711270 1.576 11 2.67567750 2.65474837 5.48510269 1.576 12 -0.16358478 3.21971030 1.85086103 1.172 13 2.98023141 2.84901599 -0.46046093 1.576 14 -2.43183233 2.59046557 -2.48332946 2.126 15 -4.24245628 2.04904584 -3.91810391 1.576 16 -1.75772361 4.87727968 -2.12198550 1.576 17 -3.68361706 -5.33662693 -6.24441897 1.172 18 -3.33968126 -6.37412996 -3.03654107 1.172 19 -0.59138095 -5.89581386 -4.96930179 1.172 20 2.26745700 -4.23351072 3.14036280 1.172 21 0.15926735 -5.63245031 -0.80871098 1.172 22 2.25301760 4.32459152 -1.29693680 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 89, 0 ) 0 2 ( 35, 0 ) 0 3 ( 28, 0 ) 0 4 ( 9, 0 ) 0 5 ( 39, 0 ) 0 6 ( 9, 0 ) 0 7 ( 40, 0 ) 0 8 ( 39, 0 ) 0 9 ( 60, 0 ) 0 10 ( 63, 0 ) 0 11 ( 62, 0 ) 0 12 ( 31, 0 ) 0 13 ( 58, 0 ) 0 14 ( 58, 0 ) 0 15 ( 60, 0 ) 0 16 ( 56, 0 ) 0 17 ( 31, 0 ) 0 18 ( 33, 0 ) 0 19 ( 32, 0 ) 0 20 ( 62, 0 ) 0 21 ( 53, 0 ) 0 22 ( 49, 0 ) 0 number of -cosmo- surface points = 996 molecular surface = 206.454 angstrom**2 molecular volume = 120.415 angstrom**3 G(cav/disp) = 1.892 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 22 No. of electrons : 112 Alpha electrons : 56 Beta electrons : 56 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 505 number of shells: 207 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 17.0 434 O 0.60 49 21.0 434 N 0.65 49 20.0 434 H 0.35 45 18.0 434 Grid pruning is: on Number of quadrature shells: 1050 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 8.05506E-07 Largest S eigenvalue : 8.64097E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 8.06D-07 1.45D-06 1.54D-06 3.57D-06 5.79D-06 8.64D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -824.46520260 Renormalizing density from 111.00 to 112 Non-variational initial energy ------------------------------ Total energy = -837.068862 1-e energy = -3211.275029 2-e energy = 1340.794643 HOMO = -0.005478 LUMO = 0.109852 Time after variat. SCF: 63.1 Time prior to 1st pass: 63.1 Grid integrated density: 111.995923550857 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62243454 Stack Space remaining (MW): 62.26 62255908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -829.8432277365 -1.86D+03 1.19D+01 9.40D+00 130.5 Grid integrated density: 111.999790201232 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 2 -822.3024446052 7.54D+00 6.76D-01 6.61D+01 211.9 Grid integrated density: 111.999814354288 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 3 -826.7717127163 -4.47D+00 1.10D+00 2.24D+01 293.7 Grid integrated density: 111.999855045990 Requested integration accuracy: 0.10E-05 d= 0,ls=0.5,diis 4 -828.4366860539 -1.66D+00 2.79D+00 9.95D+00 374.6 d= 0,ls=0.5,diis 5 -829.3965574245 -9.60D-01 4.85D+00 5.70D+00 453.8 d= 0,ls=0.5,diis 6 -830.3506406103 -9.54D-01 2.52D+00 2.40D+00 531.3 d= 0,ls=0.5,diis 7 -830.7670784488 -4.16D-01 1.10D+00 9.32D-01 608.6 d= 0,ls=0.5,diis 8 -830.9343763622 -1.67D-01 3.41D-01 2.78D-01 682.7 d= 0,ls=0.5,diis 9 -831.0029154772 -6.85D-02 1.02D-01 6.42D-02 746.8 Resetting Diis d= 0,ls=0.5,diis 10 -831.0306962415 -2.78D-02 3.32D-02 2.47D-02 812.6 d= 0,ls=0.5,diis 11 -831.0448408247 -1.41D-02 1.18D-02 1.43D-02 877.1 d= 0,ls=0.5,diis 12 -831.0534748084 -8.63D-03 4.66D-03 9.61D-03 945.2 d= 0,ls=0.5,diis 13 -831.0592595708 -5.78D-03 2.10D-03 5.49D-03 1013.3 d= 0,ls=0.5,diis 14 -831.0628896476 -3.63D-03 1.04D-03 4.63D-03 1081.4 d= 0,ls=0.5,diis 15 -831.0655144158 -2.62D-03 5.77D-04 3.09D-03 1149.8 d= 0,ls=0.5,diis 16 -831.0673243954 -1.81D-03 3.47D-04 2.27D-03 1217.7 d= 0,ls=0.5,diis 17 -831.0686109641 -1.29D-03 2.20D-04 1.35D-03 1285.7 d= 0,ls=0.5,diis 18 -831.0694906995 -8.80D-04 1.48D-04 1.03D-03 1353.6 d= 0,ls=0.5,diis 19 -831.0700884584 -5.98D-04 1.04D-04 8.03D-04 1422.3 d= 0,ls=0.5,diis 20 -831.0705003754 -4.12D-04 7.53D-05 6.37D-04 1490.4 d= 0,ls=0.5,diis 21 -831.0707962065 -2.96D-04 5.69D-05 4.68D-04 1558.2 d= 0,ls=0.5,diis 22 -831.0710035906 -2.07D-04 4.45D-05 3.47D-04 1626.3 d= 0,ls=0.5,diis 23 -831.0711463134 -1.43D-04 3.48D-05 2.60D-04 1694.5 d= 0,ls=0.5,diis 24 -831.0712461355 -9.98D-05 2.82D-05 2.01D-04 1762.5 d= 0,ls=0.5,diis 25 -831.0713138104 -6.77D-05 2.32D-05 1.70D-04 1830.7 d= 0,ls=0.5,diis 26 -831.0713645599 -5.07D-05 1.87D-05 1.29D-04 1898.8 d= 0,ls=0.5,diis 27 -831.0714031146 -3.86D-05 1.54D-05 8.89D-05 1966.8 d= 0,ls=0.5,diis 28 -831.0714291031 -2.60D-05 1.31D-05 6.50D-05 2034.5 d= 0,ls=0.5,diis 29 -831.0714479434 -1.88D-05 1.08D-05 4.18D-05 2102.5 d= 0,ls=0.5,diis 30 -831.0714607221 -1.28D-05 8.85D-06 3.00D-05 2170.5 d= 0,ls=0.5,diis 31 -831.0714694535 -8.73D-06 7.45D-06 2.34D-05 2238.5 d= 0,ls=0.5,diis 32 -831.0714753553 -5.90D-06 6.11D-06 1.98D-05 2306.9 d= 0,ls=0.5,diis 33 -831.0714797932 -4.44D-06 5.08D-06 1.55D-05 2374.8 d= 0,ls=0.5,diis 34 -831.0714832165 -3.42D-06 4.26D-06 1.09D-05 2442.9 d= 0,ls=0.5,diis 35 -831.0714856491 -2.43D-06 3.60D-06 7.68D-06 2510.7 d= 0,ls=0.5,diis 36 -831.0714872615 -1.61D-06 2.99D-06 6.26D-06 2578.8 d= 0,ls=0.5,diis 37 -831.0714884528 -1.19D-06 2.53D-06 4.83D-06 2647.2 d= 0,ls=0.5,diis 38 -831.0714893031 -8.50D-07 2.12D-06 3.81D-06 2715.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62239446 Stack Space remaining (MW): 62.26 62255908 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.5,diis 1 -831.1626309878 -9.11D-02 1.33D-03 1.94D-02 2856.4 d= 0,ls=0.5,diis 2 -831.1685334443 -5.90D-03 7.01D-04 6.05D-03 2935.3 d= 0,ls=0.5,diis 3 -831.1701720121 -1.64D-03 3.59D-04 2.35D-03 3012.3 d= 0,ls=0.5,diis 4 -831.1708516804 -6.80D-04 1.83D-04 6.30D-04 3091.2 d= 0,ls=0.5,diis 5 -831.1711582654 -3.07D-04 1.00D-04 3.15D-04 3170.2 d= 0,ls=0.5,diis 6 -831.1713164893 -1.58D-04 5.87D-05 1.53D-04 3249.3 d= 0,ls=0.5,diis 7 -831.1714001048 -8.36D-05 3.59D-05 9.60D-05 3327.1 d= 0,ls=0.5,diis 8 -831.1714504683 -5.04D-05 2.45D-05 4.88D-05 3405.3 d= 0,ls=0.5,diis 9 -831.1714750250 -2.46D-05 1.65D-05 5.08D-05 3483.3 d= 0,ls=0.5,diis 10 -831.1714912071 -1.62D-05 1.20D-05 3.94D-05 3560.9 d= 0,ls=0.5,diis 11 -831.1715019158 -1.07D-05 9.00D-06 2.94D-05 3639.9 d= 0,ls=0.5,diis 12 -831.1715084812 -6.57D-06 6.72D-06 2.02D-05 3717.2 d= 0,ls=0.5,diis 13 -831.1715127054 -4.22D-06 5.10D-06 1.51D-05 3794.6 d= 0,ls=0.5,diis 14 -831.1715157078 -3.00D-06 3.90D-06 1.14D-05 3871.7 d= 0,ls=0.5,diis 15 -831.1715173174 -1.61D-06 3.00D-06 1.04D-05 3948.6 d= 0,ls=0.5,diis 16 -831.1715184773 -1.16D-06 2.40D-06 8.42D-06 4026.9 d= 0,ls=0.5,diis 17 -831.1715193507 -8.73D-07 1.92D-06 6.13D-06 4103.4 Total DFT energy = -831.171519976143 One electron energy = -3222.492970326904 Coulomb energy = 1447.321659301718 Exchange-Corr. energy = -105.161422780691 Nuclear repulsion energy = 1033.411523412881 COSMO energy = 15.749690416854 Numeric. integr. density = 111.999960219229 Total iterative time = 4110.9s COSMO solvation results ----------------------- gas phase energy = -831.071489936812 sol phase energy = -831.171519976143 (electrostatic) solvation energy = 0.100030039332 ( 62.77 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.881192D+01 MO Center= -1.3D+00, -1.4D+00, -2.1D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.553337 2 O s 31 0.461632 2 O s 39 0.054787 2 O s Vector 2 Occ=2.000000D+00 E=-1.877091D+01 MO Center= 1.4D+00, 1.4D+00, 2.9D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.553267 11 O s 292 0.461820 11 O s 304 -0.060030 11 O s 300 0.050201 11 O s 246 0.041658 9 N s 248 0.031620 9 N py Vector 3 Occ=2.000000D+00 E=-1.876827D+01 MO Center= -2.2D+00, 1.1D+00, -2.1D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.553272 15 O s 389 0.461788 15 O s 401 -0.065664 15 O s 372 0.053460 14 N s 397 0.051294 15 O s Vector 4 Occ=2.000000D+00 E=-1.876758D+01 MO Center= -9.3D-01, 2.6D+00, -1.1D+00, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.553174 16 O s 418 0.461722 16 O s 430 -0.056050 16 O s 426 0.050723 16 O s 372 0.042807 14 N s Vector 5 Occ=2.000000D+00 E=-1.876754D+01 MO Center= 1.9D+00, -7.1D-01, 3.3D+00, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.553170 10 O s 263 0.461738 10 O s 275 -0.063211 10 O s 271 0.050544 10 O s 246 0.044116 9 N s 248 -0.029110 9 N py Vector 6 Occ=2.000000D+00 E=-1.875945D+01 MO Center= 1.6D+00, 1.5D+00, -2.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.553307 13 O s 331 0.461752 13 O s 339 0.046150 13 O s 343 -0.028277 13 O s Vector 7 Occ=2.000000D+00 E=-1.419388D+01 MO Center= 1.4D+00, 1.9D-01, 2.6D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.559861 9 N s 234 0.455973 9 N s 242 0.059008 9 N s 238 0.025756 9 N s Vector 8 Occ=2.000000D+00 E=-1.419311D+01 MO Center= -1.3D+00, 1.4D+00, -1.3D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.559864 14 N s 360 0.455965 14 N s 368 0.059526 14 N s 364 0.025566 14 N s Vector 9 Occ=2.000000D+00 E=-9.981142D+00 MO Center= -6.1D-01, -9.9D-01, -9.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.565913 3 C s 60 0.450567 3 C s 68 0.070154 3 C s 64 0.036397 3 C s Vector 10 Occ=2.000000D+00 E=-9.960645D+00 MO Center= 4.1D-01, 9.1D-01, 4.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.566005 5 C s 118 0.450579 5 C s 126 0.048624 5 C s 122 0.038763 5 C s Vector 11 Occ=2.000000D+00 E=-9.936915D+00 MO Center= -1.3D+00, -2.8D+00, -2.4D+00, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565784 1 C s 2 0.450989 1 C s 10 0.090420 1 C s 6 0.028850 1 C s Vector 12 Occ=2.000000D+00 E=-9.936532D+00 MO Center= -5.6D-01, 3.8D-01, -6.3D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565832 4 C s 89 0.450387 4 C s 97 0.065771 4 C s 93 0.034494 4 C s 372 -0.028728 14 N s 116 -0.025132 4 C dzz Vector 13 Occ=2.000000D+00 E=-9.932098D+00 MO Center= 8.6D-01, -1.8D-01, 1.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.565818 6 C s 147 0.450414 6 C s 155 0.075683 6 C s 151 0.033348 6 C s 246 -0.032538 9 N s 174 -0.025664 6 C dzz 172 -0.025235 6 C dyy Vector 14 Occ=2.000000D+00 E=-9.913673D+00 MO Center= 7.7D-01, -1.5D+00, 9.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.565700 7 C s 176 0.450576 7 C s 184 0.050290 7 C s 180 0.041440 7 C s Vector 15 Occ=2.000000D+00 E=-9.897158D+00 MO Center= 9.7D-02, -1.9D+00, -1.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.565762 8 C s 205 0.450569 8 C s 213 0.056692 8 C s 209 0.040362 8 C s Vector 16 Occ=2.000000D+00 E=-1.107382D+00 MO Center= 1.5D+00, 2.9D-01, 2.8D+00, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.395506 9 N s 296 0.266999 11 O s 267 0.253490 10 O s 300 0.156583 11 O s 271 0.149758 10 O s 234 -0.137613 9 N s 242 0.135332 9 N s 233 -0.092244 9 N s 292 -0.091546 11 O s 263 -0.086971 10 O s Vector 17 Occ=2.000000D+00 E=-1.104193D+00 MO Center= -1.4D+00, 1.5D+00, -1.4D+00, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 0.396002 14 N s 393 0.269508 15 O s 422 0.247884 16 O s 397 0.158798 15 O s 426 0.145498 16 O s 360 -0.137416 14 N s 368 0.137941 14 N s 359 -0.092066 14 N s 389 -0.092350 15 O s 418 -0.085034 16 O s Vector 18 Occ=2.000000D+00 E=-1.002830D+00 MO Center= -1.2D+00, -1.5D+00, -1.9D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.500959 2 O s 39 0.323402 2 O s 31 -0.167804 2 O s 64 0.137313 3 C s 30 -0.109908 2 O s 6 0.108105 1 C s 68 0.104212 3 C s 97 -0.065517 4 C s 60 -0.062958 3 C s 8 0.059084 1 C py Vector 19 Occ=2.000000D+00 E=-9.463106D-01 MO Center= 5.6D-01, 1.1D+00, 4.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 335 0.300427 13 O s 267 -0.212972 10 O s 339 0.204324 13 O s 393 -0.198672 15 O s 296 0.188975 11 O s 422 0.180453 16 O s 271 -0.156191 10 O s 300 0.145779 11 O s 397 -0.143626 15 O s 426 0.137632 16 O s Vector 20 Occ=2.000000D+00 E=-9.426945D-01 MO Center= 7.4D-01, 7.5D-01, 1.5D+00, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 -0.290216 11 O s 267 0.287985 10 O s 271 0.212403 10 O s 300 -0.209385 11 O s 393 -0.184497 15 O s 422 0.178894 16 O s 240 -0.158357 9 N py 335 0.146193 13 O s 397 -0.132445 15 O s 426 0.132059 16 O s Vector 21 Occ=2.000000D+00 E=-9.323986D-01 MO Center= 8.9D-02, 1.6D+00, -6.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 335 0.366224 13 O s 422 -0.260592 16 O s 339 0.253452 13 O s 393 0.224393 15 O s 426 -0.186006 16 O s 397 0.168876 15 O s 331 -0.124088 13 O s 122 0.108464 5 C s 366 -0.097161 14 N py 418 0.087979 16 O s Vector 22 Occ=2.000000D+00 E=-7.996277D-01 MO Center= 1.8D-01, -2.9D-01, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.229268 6 C s 93 0.215631 4 C s 180 0.195318 7 C s 64 0.173442 3 C s 209 0.161015 8 C s 122 0.142231 5 C s 335 -0.130378 13 O s 97 0.083900 4 C s 147 -0.082595 6 C s 35 -0.080685 2 O s Vector 23 Occ=2.000000D+00 E=-7.557273D-01 MO Center= -1.9D-02, 1.5D-01, 2.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.252175 4 C s 151 -0.239706 6 C s 180 -0.138379 7 C s 364 0.125881 14 N s 64 0.123119 3 C s 422 -0.121842 16 O s 393 -0.115367 15 O s 267 0.111288 10 O s 241 0.109767 9 N pz 238 -0.107393 9 N s Vector 24 Occ=2.000000D+00 E=-7.158129D-01 MO Center= 6.1D-02, -5.4D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.276962 8 C s 64 0.185499 3 C s 180 0.148937 7 C s 151 -0.123281 6 C s 238 -0.116517 9 N s 364 -0.116522 14 N s 122 -0.107617 5 C s 93 -0.104375 4 C s 422 0.103508 16 O s 205 -0.102784 8 C s Vector 25 Occ=2.000000D+00 E=-6.707277D-01 MO Center= -7.1D-01, -1.5D+00, -1.2D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.323591 1 C s 64 -0.171643 3 C s 37 -0.134230 2 O py 180 0.128018 7 C s 213 0.119794 8 C s 238 -0.118480 9 N s 2 -0.113313 1 C s 38 -0.106142 2 O pz 209 0.093202 8 C s 41 -0.092496 2 O py Vector 26 Occ=2.000000D+00 E=-6.404890D-01 MO Center= 1.8D-01, 5.4D-01, 2.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 0.334602 5 C s 364 -0.194152 14 N s 180 -0.147645 7 C s 393 0.132031 15 O s 335 -0.122411 13 O s 397 0.122669 15 O s 238 -0.117837 9 N s 118 -0.112048 5 C s 422 0.106545 16 O s 368 -0.102858 14 N s Vector 27 Occ=2.000000D+00 E=-6.102540D-01 MO Center= 6.9D-02, -1.3D+00, 2.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.244511 7 C s 6 -0.217020 1 C s 64 -0.195819 3 C s 238 -0.190590 9 N s 35 0.164843 2 O s 296 0.134031 11 O s 39 0.125857 2 O s 300 0.124896 11 O s 209 -0.108404 8 C s 267 0.097395 10 O s Vector 28 Occ=2.000000D+00 E=-5.594936D-01 MO Center= -2.3D-01, -5.3D-01, -4.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.219061 8 C s 122 0.160639 5 C s 66 -0.157087 3 C py 93 -0.153108 4 C s 364 0.146548 14 N s 6 -0.136843 1 C s 426 -0.130057 16 O s 95 0.127969 4 C py 422 -0.127960 16 O s 62 -0.110022 3 C py Vector 29 Occ=2.000000D+00 E=-5.253944D-01 MO Center= -1.4D-01, 2.2D-01, 7.0D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.181762 9 N s 397 0.182388 15 O s 364 -0.179327 14 N s 393 0.172787 15 O s 271 -0.159668 10 O s 151 -0.156759 6 C s 267 -0.147010 10 O s 300 -0.140623 11 O s 296 -0.135928 11 O s 426 0.126358 16 O s Vector 30 Occ=2.000000D+00 E=-5.071542D-01 MO Center= -1.3D-01, 1.5D-01, 1.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 0.139076 15 O s 300 0.137421 11 O s 393 0.133789 15 O s 426 0.132200 16 O s 364 -0.124960 14 N s 271 0.123356 10 O s 296 0.123791 11 O s 238 -0.118009 9 N s 267 0.115106 10 O s 422 0.112979 16 O s Vector 31 Occ=2.000000D+00 E=-4.897009D-01 MO Center= 1.6D-01, -7.6D-01, 3.8D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.130447 1 C py 37 -0.123695 2 O py 271 0.116834 10 O s 296 0.115784 11 O s 38 -0.113457 2 O pz 67 0.113349 3 C pz 300 0.113798 11 O s 267 0.111000 10 O s 6 -0.108047 1 C s 239 -0.102326 9 N px Vector 32 Occ=2.000000D+00 E=-4.804095D-01 MO Center= 3.1D-01, 8.0D-02, 4.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 241 0.138576 9 N pz 271 -0.120728 10 O s 267 -0.115956 10 O s 123 -0.104679 5 C px 422 -0.102706 16 O s 426 -0.100474 16 O s 38 0.099129 2 O pz 153 -0.097673 6 C py 133 -0.091479 5 C pz 237 0.091562 9 N pz Vector 33 Occ=2.000000D+00 E=-4.703552D-01 MO Center= 1.8D-01, 3.5D-01, 6.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 239 0.171915 9 N px 397 0.149140 15 O s 365 0.136835 14 N px 393 0.132106 15 O s 235 0.111742 9 N px 300 0.109252 11 O s 243 0.103909 9 N px 296 0.103629 11 O s 396 -0.101852 15 O pz 270 -0.093807 10 O pz Vector 34 Occ=2.000000D+00 E=-4.661357D-01 MO Center= -5.3D-01, 1.0D+00, -2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.204246 14 N pz 365 -0.170497 14 N px 239 0.159947 9 N px 363 0.133002 14 N pz 371 0.126317 14 N pz 396 0.118812 15 O pz 369 -0.112432 14 N px 361 -0.111191 14 N px 425 0.110280 16 O pz 235 0.104061 9 N px Vector 35 Occ=2.000000D+00 E=-4.596126D-01 MO Center= 1.2D-01, 3.1D-01, 3.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.155052 6 C s 366 -0.143686 14 N py 182 0.129253 7 C py 426 0.118656 16 O s 365 0.112453 14 N px 300 -0.106894 11 O s 422 0.102407 16 O s 298 -0.101646 11 O py 477 -0.099724 20 H s 362 -0.095437 14 N py Vector 36 Occ=2.000000D+00 E=-4.545116D-01 MO Center= 3.0D-01, 9.2D-01, 9.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 0.178767 9 N py 271 0.169912 10 O s 426 -0.163906 16 O s 300 -0.159942 11 O s 424 -0.145582 16 O py 267 0.141230 10 O s 366 0.136280 14 N py 422 -0.135742 16 O s 397 0.132589 15 O s 298 -0.128824 11 O py Vector 37 Occ=2.000000D+00 E=-4.477499D-01 MO Center= 2.8D-01, 1.1D+00, 1.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.191219 5 C s 337 0.173697 13 O py 239 0.160097 9 N px 367 -0.159938 14 N pz 394 0.135791 15 O px 341 0.132627 13 O py 397 -0.130975 15 O s 123 -0.121268 5 C px 333 0.120914 13 O py 339 -0.117720 13 O s Vector 38 Occ=2.000000D+00 E=-4.318137D-01 MO Center= -7.6D-02, -4.8D-01, -1.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.122381 5 C pz 37 0.113209 2 O py 36 -0.111192 2 O px 7 -0.100691 1 C px 183 -0.101137 7 C pz 240 -0.099265 9 N py 40 -0.097031 2 O px 298 0.094666 11 O py 477 -0.093489 20 H s 271 -0.088944 10 O s Vector 39 Occ=2.000000D+00 E=-4.255413D-01 MO Center= -9.5D-01, -1.8D+00, -1.7D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.167285 2 O px 7 0.151585 1 C px 9 -0.148257 1 C pz 40 0.141518 2 O px 38 -0.135269 2 O pz 457 -0.121325 18 H s 467 0.120645 19 H s 42 -0.116775 2 O pz 32 0.113375 2 O px 3 0.104738 1 C px Vector 40 Occ=2.000000D+00 E=-4.091777D-01 MO Center= 1.5D-01, -4.1D-01, -1.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 0.189970 5 C py 211 0.163709 8 C py 64 0.137376 3 C s 487 -0.130933 21 H s 120 0.129277 5 C py 93 -0.117633 4 C s 207 0.117014 8 C py 338 0.113211 13 O pz 321 0.111239 12 H s 128 0.110064 5 C py Vector 41 Occ=2.000000D+00 E=-3.876026D-01 MO Center= -2.1D-01, -5.6D-01, -6.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 -0.168569 5 C pz 37 0.157148 2 O py 41 0.130267 2 O py 336 -0.116183 13 O px 121 -0.113462 5 C pz 447 0.112456 17 H s 33 0.107083 2 O py 340 -0.102197 13 O px 9 -0.096586 1 C pz 95 0.095879 4 C py Vector 42 Occ=2.000000D+00 E=-3.732928D-01 MO Center= -1.2D-01, -1.9D+00, -4.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 183 0.175036 7 C pz 212 -0.167098 8 C pz 211 -0.141950 8 C py 487 0.135289 21 H s 9 -0.128616 1 C pz 179 0.123536 7 C pz 208 -0.117785 8 C pz 486 0.103652 21 H s 181 0.102139 7 C px 207 -0.097580 8 C py Vector 43 Occ=2.000000D+00 E=-3.517671D-01 MO Center= 3.2D-01, -5.4D-01, -3.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.187431 13 O px 340 0.158572 13 O px 66 -0.135574 3 C py 332 0.129915 13 O px 182 -0.127845 7 C py 339 0.126665 13 O s 124 -0.112711 5 C py 447 0.102982 17 H s 211 0.101600 8 C py 153 0.100936 6 C py Vector 44 Occ=2.000000D+00 E=-3.370213D-01 MO Center= -3.5D-01, -1.3D+00, -8.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.150990 1 C px 65 -0.147006 3 C px 467 0.139200 19 H s 67 0.116106 3 C pz 3 0.108334 1 C px 36 -0.107785 2 O px 210 -0.104637 8 C px 11 0.102822 1 C px 181 -0.099392 7 C px 40 -0.097888 2 O px Vector 45 Occ=2.000000D+00 E=-3.231367D-01 MO Center= 3.2D-01, 1.3D-01, -4.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.216405 13 O px 340 0.187598 13 O px 339 0.163515 13 O s 332 0.151029 13 O px 123 -0.129123 5 C px 335 0.116917 13 O s 153 -0.113257 6 C py 497 -0.104699 22 H s 38 -0.102136 2 O pz 127 -0.100190 5 C px Vector 46 Occ=2.000000D+00 E=-3.091314D-01 MO Center= -8.5D-01, -1.2D+00, -1.4D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.152239 2 O py 39 0.146541 2 O s 41 0.136449 2 O py 36 -0.131725 2 O px 447 -0.130752 17 H s 38 -0.129498 2 O pz 40 -0.113778 2 O px 395 -0.114279 15 O py 42 -0.110513 2 O pz 399 -0.109004 15 O py Vector 47 Occ=2.000000D+00 E=-2.880679D-01 MO Center= 1.6D-01, -1.1D+00, 1.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 181 0.190184 7 C px 36 -0.155185 2 O px 152 0.145080 6 C px 40 -0.143939 2 O px 185 0.140693 7 C px 297 -0.124242 11 O px 177 0.121970 7 C px 38 0.119545 2 O pz 183 -0.115035 7 C pz 301 -0.114744 11 O px Vector 48 Occ=2.000000D+00 E=-2.717437D-01 MO Center= 1.6D+00, 2.8D-01, 2.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 268 0.295247 10 O px 272 0.268038 10 O px 297 -0.239835 11 O px 301 -0.217481 11 O px 264 0.203407 10 O px 293 -0.164703 11 O px 299 0.152098 11 O pz 303 0.141154 11 O pz 295 0.105368 11 O pz 270 -0.097696 10 O pz Vector 49 Occ=2.000000D+00 E=-2.685815D-01 MO Center= -8.2D-01, 1.5D+00, -5.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 425 0.228079 16 O pz 429 0.210343 16 O pz 396 -0.206827 15 O pz 400 -0.190584 15 O pz 394 0.172817 15 O px 423 -0.162361 16 O px 421 0.157182 16 O pz 398 0.154646 15 O px 427 -0.150735 16 O px 392 -0.141915 15 O pz Vector 50 Occ=2.000000D+00 E=-2.658713D-01 MO Center= 8.2D-01, 5.7D-01, 1.8D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.217646 10 O pz 299 0.211031 11 O pz 274 0.195637 10 O pz 303 0.195024 11 O pz 266 0.153148 10 O pz 295 0.148483 11 O pz 425 -0.133202 16 O pz 155 0.131471 6 C s 429 -0.123929 16 O pz 297 0.113282 11 O px Vector 51 Occ=2.000000D+00 E=-2.644295D-01 MO Center= -9.5D-01, 1.6D+00, -1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 0.190792 16 O px 427 0.186639 16 O px 395 -0.168451 15 O py 399 -0.163764 15 O py 424 -0.163007 16 O py 372 -0.161333 14 N s 425 0.149207 16 O pz 428 -0.146672 16 O py 429 0.146150 16 O pz 97 -0.134926 4 C s Vector 52 Occ=2.000000D+00 E=-2.482404D-01 MO Center= 8.8D-01, 1.2D+00, 5.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 338 0.279273 13 O pz 342 0.268280 13 O pz 334 0.193140 13 O pz 337 0.174951 13 O py 341 0.167730 13 O py 299 0.131101 11 O pz 126 0.125823 5 C s 333 0.121542 13 O py 303 0.117664 11 O pz 96 0.113957 4 C pz Vector 53 Occ=2.000000D+00 E=-2.393643D-01 MO Center= 5.5D-01, 7.8D-01, 1.4D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 0.209906 10 O py 299 -0.192630 11 O pz 273 0.188607 10 O py 303 -0.189166 11 O pz 395 0.176331 15 O py 399 0.163845 15 O py 265 0.147807 10 O py 295 -0.133234 11 O pz 297 -0.128123 11 O px 423 0.125613 16 O px Vector 54 Occ=2.000000D+00 E=-2.363191D-01 MO Center= -5.9D-01, 1.0D+00, -2.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.288916 15 O py 399 0.272836 15 O py 391 0.201008 15 O py 423 0.160215 16 O px 427 0.150846 16 O px 269 -0.147452 10 O py 425 0.143051 16 O pz 273 -0.135660 10 O py 429 0.134821 16 O pz 303 0.117792 11 O pz Vector 55 Occ=2.000000D+00 E=-2.249286D-01 MO Center= -2.9D-01, -2.7D-01, -5.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.185774 2 O px 40 0.176303 2 O px 94 -0.164021 4 C px 100 0.146777 4 C pz 38 -0.131182 2 O pz 96 0.131624 4 C pz 152 0.130452 6 C px 32 0.127039 2 O px 42 -0.126307 2 O pz 372 -0.117713 14 N s Vector 56 Occ=2.000000D+00 E=-1.868243D-01 MO Center= 1.6D-01, -6.0D-02, 3.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.174823 6 C px 210 -0.169400 8 C px 156 0.168227 6 C px 214 -0.164316 8 C px 94 0.139068 4 C px 98 0.134007 4 C px 212 0.117090 8 C pz 148 0.113658 6 C px 206 -0.110302 8 C px 96 -0.109339 4 C pz Vector 57 Occ=0.000000D+00 E=-1.242863D-01 MO Center= 9.7D-02, 1.2D-01, 5.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.206890 9 N px 239 0.191005 9 N px 371 0.164015 14 N pz 185 -0.158634 7 C px 181 -0.156226 7 C px 301 -0.155245 11 O px 69 0.150898 3 C px 367 0.147178 14 N pz 297 -0.145176 11 O px 272 -0.139508 10 O px Vector 58 Occ=0.000000D+00 E=-8.840743D-02 MO Center= 3.5D-02, 4.9D-01, 3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.231392 9 N px 371 -0.226260 14 N pz 133 -0.224273 5 C pz 126 -0.205970 5 C s 239 0.206274 9 N px 367 -0.190440 14 N pz 104 0.171564 4 C pz 369 0.167015 14 N px 160 -0.163774 6 C px 323 0.161488 12 H s Vector 59 Occ=0.000000D+00 E=-1.821027D-02 MO Center= -1.2D-01, -1.6D-01, -1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 323 1.487140 12 H s 14 -1.257239 1 C s 479 1.237995 20 H s 132 -1.012235 5 C py 102 -0.865479 4 C px 191 -0.842541 7 C pz 162 0.787052 6 C pz 130 -0.771946 5 C s 469 0.689445 19 H s 189 -0.655995 7 C px Vector 60 Occ=0.000000D+00 E=-1.238463D-02 MO Center= 1.5D-01, -5.0D-01, 2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.679932 1 C s 104 0.611311 4 C pz 191 0.609228 7 C pz 479 -0.603576 20 H s 162 -0.587220 6 C pz 246 0.531305 9 N s 459 -0.405584 18 H s 449 -0.346074 17 H s 156 0.324465 6 C px 219 -0.324653 8 C py Vector 61 Occ=0.000000D+00 E=-4.089043D-03 MO Center= -3.7D-01, -1.3D+00, -1.1D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.048654 1 C s 323 1.693387 12 H s 132 -1.215707 5 C py 489 -1.192110 21 H s 219 -1.075681 8 C py 130 -0.943385 5 C s 372 0.944766 14 N s 75 0.898948 3 C pz 499 0.900007 22 H s 449 -0.843064 17 H s Vector 62 Occ=0.000000D+00 E= 9.413416D-04 MO Center= -3.4D-02, -1.5D+00, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 479 2.404404 20 H s 372 1.517982 14 N s 162 1.392362 6 C pz 190 1.322040 7 C py 191 -1.231412 7 C pz 104 1.178964 4 C pz 449 -1.145089 17 H s 103 -1.050856 4 C py 133 -0.986009 5 C pz 188 -0.866338 7 C s Vector 63 Occ=0.000000D+00 E= 9.240190D-03 MO Center= -1.8D-01, 1.4D-01, -2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 323 2.256108 12 H s 133 -1.925976 5 C pz 499 -1.296524 22 H s 489 -1.004716 21 H s 132 -0.918687 5 C py 162 0.747216 6 C pz 469 -0.724231 19 H s 103 0.718995 4 C py 131 0.718282 5 C px 102 -0.714142 4 C px Vector 64 Occ=0.000000D+00 E= 1.528762D-02 MO Center= -8.8D-02, -9.3D-01, -2.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 3.428613 14 N s 246 2.865607 9 N s 479 -2.601945 20 H s 323 2.539180 12 H s 162 -1.958792 6 C pz 103 -1.878044 4 C py 191 1.654284 7 C pz 430 -1.432582 16 O s 190 -1.357851 7 C py 14 -1.345003 1 C s Vector 65 Occ=0.000000D+00 E= 2.650713D-02 MO Center= -8.0D-01, -1.8D+00, -1.1D+00, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 449 3.645466 17 H s 489 -3.158148 21 H s 17 2.069915 1 C pz 479 1.962354 20 H s 372 1.783096 14 N s 103 -1.747654 4 C py 162 1.670217 6 C pz 74 1.659939 3 C py 219 -1.574122 8 C py 191 -1.565380 7 C pz Vector 66 Occ=0.000000D+00 E= 2.938932D-02 MO Center= -7.9D-01, -2.2D+00, -1.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 2.754267 18 H s 469 -1.880968 19 H s 14 -1.435504 1 C s 104 1.297557 4 C pz 103 -0.955176 4 C py 133 -0.924661 5 C pz 372 0.758452 14 N s 489 -0.744211 21 H s 218 0.728816 8 C px 75 -0.718957 3 C pz Vector 67 Occ=0.000000D+00 E= 3.198161D-02 MO Center= 1.4D-01, -8.2D-01, -4.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.192976 1 C s 246 2.474662 9 N s 469 -2.371528 19 H s 479 2.381035 20 H s 162 -2.189659 6 C pz 133 2.013577 5 C pz 323 -1.842379 12 H s 104 -1.749293 4 C pz 74 1.506137 3 C py 449 1.487289 17 H s Vector 68 Occ=0.000000D+00 E= 3.944679D-02 MO Center= 6.1D-01, -1.4D-01, -2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 3.368025 9 N s 323 2.362640 12 H s 160 -1.793009 6 C px 499 -1.743677 22 H s 162 -1.616177 6 C pz 459 -1.342062 18 H s 133 -1.247581 5 C pz 14 1.030574 1 C s 72 -0.981729 3 C s 161 -0.903243 6 C py Vector 69 Occ=0.000000D+00 E= 5.092422D-02 MO Center= -4.4D-01, -1.4D-01, -7.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 4.536721 14 N s 246 3.856215 9 N s 103 -3.640462 4 C py 162 -2.440792 6 C pz 133 2.234368 5 C pz 14 2.204474 1 C s 130 -2.141016 5 C s 304 -2.038019 11 O s 217 -1.651196 8 C s 75 1.633504 3 C pz Vector 70 Occ=0.000000D+00 E= 5.834294D-02 MO Center= 4.8D-01, -1.1D+00, -5.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 5.197311 9 N s 489 -4.879165 21 H s 219 -3.842580 8 C py 162 -3.098387 6 C pz 459 2.966479 18 H s 479 2.763791 20 H s 104 -2.477213 4 C pz 14 -2.237357 1 C s 275 -2.236565 10 O s 449 -2.051555 17 H s Vector 71 Occ=0.000000D+00 E= 6.180094D-02 MO Center= -2.3D-01, -2.3D-01, 1.2D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.467075 1 C s 75 3.204119 3 C pz 133 2.343815 5 C pz 104 -2.316093 4 C pz 246 2.161963 9 N s 74 2.134788 3 C py 275 -2.141827 10 O s 401 -2.081292 15 O s 449 -1.877683 17 H s 479 -1.745894 20 H s Vector 72 Occ=0.000000D+00 E= 6.557431D-02 MO Center= -1.9D-01, -1.7D+00, -6.2D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 489 6.401792 21 H s 219 4.588750 8 C py 479 -4.092312 20 H s 469 -3.750300 19 H s 103 3.609605 4 C py 14 3.425940 1 C s 372 -3.132218 14 N s 190 -2.496706 7 C py 430 2.440434 16 O s 449 2.299582 17 H s Vector 73 Occ=0.000000D+00 E= 7.860448D-02 MO Center= 3.6D-01, -5.6D-01, -6.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 3.304729 14 N s 459 -3.116665 18 H s 489 2.594496 21 H s 132 -2.152409 5 C py 469 2.031915 19 H s 162 1.937030 6 C pz 101 -1.863105 4 C s 217 -1.869189 8 C s 104 1.802285 4 C pz 499 1.765043 22 H s Vector 74 Occ=0.000000D+00 E= 8.339499D-02 MO Center= -4.7D-01, -7.4D-01, -2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.945195 1 C s 323 -2.601936 12 H s 132 2.544780 5 C py 219 -2.380448 8 C py 102 2.304346 4 C px 489 -2.021627 21 H s 130 1.982411 5 C s 43 -1.540805 2 O s 131 -1.544082 5 C px 161 -1.538505 6 C py Vector 75 Occ=0.000000D+00 E= 8.682038D-02 MO Center= -2.1D-01, 6.5D-01, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 5.555977 14 N s 162 4.095429 6 C pz 160 3.875189 6 C px 430 -3.819550 16 O s 131 -3.661564 5 C px 246 -3.108905 9 N s 102 2.962097 4 C px 104 2.134882 4 C pz 103 -2.030829 4 C py 489 2.027639 21 H s Vector 76 Occ=0.000000D+00 E= 8.982248D-02 MO Center= -1.5D-01, -7.6D-01, -1.0D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 7.661823 14 N s 104 3.719054 4 C pz 246 -3.707197 9 N s 489 -3.382318 21 H s 401 -2.827697 15 O s 219 -2.408765 8 C py 430 -2.215745 16 O s 103 -2.103589 4 C py 131 1.732871 5 C px 160 1.262603 6 C px Vector 77 Occ=0.000000D+00 E= 9.831372D-02 MO Center= -6.5D-02, 1.1D-01, 1.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 323 -7.211748 12 H s 132 7.001553 5 C py 489 6.224201 21 H s 219 5.362103 8 C py 131 -3.239162 5 C px 126 2.430510 5 C s 220 2.422655 8 C pz 102 2.266173 4 C px 14 -2.245144 1 C s 191 -2.218521 7 C pz Vector 78 Occ=0.000000D+00 E= 9.878493D-02 MO Center= -7.4D-01, -1.1D+00, -2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -4.575061 14 N s 246 4.288125 9 N s 14 3.724068 1 C s 401 3.451381 15 O s 479 -2.993602 20 H s 191 2.775812 7 C pz 162 -2.753847 6 C pz 101 2.697318 4 C s 219 -2.199853 8 C py 220 -2.198347 8 C pz Vector 79 Occ=0.000000D+00 E= 1.029213D-01 MO Center= 3.1D-01, 2.9D-01, 6.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 4.688226 11 O s 430 4.366020 16 O s 372 -4.306532 14 N s 133 -3.909097 5 C pz 248 -3.772555 9 N py 374 -3.465477 14 N py 103 3.360112 4 C py 162 3.328191 6 C pz 246 -3.222743 9 N s 132 -3.117241 5 C py Vector 80 Occ=0.000000D+00 E= 1.046815D-01 MO Center= 6.5D-02, -9.8D-01, -3.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.441850 1 C s 74 4.906197 3 C py 372 -4.922069 14 N s 479 4.524766 20 H s 75 3.895116 3 C pz 104 -3.561301 4 C pz 133 3.559286 5 C pz 191 -3.242029 7 C pz 401 3.224746 15 O s 130 -3.099173 5 C s Vector 81 Occ=0.000000D+00 E= 1.108941D-01 MO Center= 3.9D-01, 6.7D-02, 6.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 7.455491 9 N s 133 -6.626197 5 C pz 75 -5.778100 3 C pz 104 3.715197 4 C pz 304 -3.395369 11 O s 14 -3.225415 1 C s 74 -3.205230 3 C py 372 3.205717 14 N s 190 2.583153 7 C py 479 2.558398 20 H s Vector 82 Occ=0.000000D+00 E= 1.131634D-01 MO Center= -6.7D-01, -2.1D+00, -1.4D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.649441 1 C s 372 4.865645 14 N s 219 -4.142538 8 C py 469 -3.646938 19 H s 103 -3.143323 4 C py 401 -3.112769 15 O s 459 -2.643227 18 H s 190 2.627319 7 C py 489 -2.495716 21 H s 246 -2.248485 9 N s Vector 83 Occ=0.000000D+00 E= 1.198571D-01 MO Center= 6.7D-01, -1.0D+00, 2.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 4.181782 9 N s 189 4.009381 7 C px 160 -3.531020 6 C px 479 -2.596677 20 H s 161 -2.221951 6 C py 372 2.173309 14 N s 401 -2.053766 15 O s 304 -1.922111 11 O s 74 -1.629681 3 C py 103 -1.617946 4 C py Vector 84 Occ=0.000000D+00 E= 1.240620D-01 MO Center= 5.5D-01, 4.1D-01, -2.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 6.507321 5 C pz 343 4.227945 13 O s 160 3.313448 6 C px 104 -3.247417 4 C pz 499 3.235094 22 H s 189 -2.962646 7 C px 130 -2.923221 5 C s 449 2.837479 17 H s 162 -2.745691 6 C pz 131 -2.595544 5 C px Vector 85 Occ=0.000000D+00 E= 1.275188D-01 MO Center= -1.3D+00, -2.1D+00, -2.2D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 449 7.294791 17 H s 489 -6.448206 21 H s 17 5.903422 1 C pz 74 4.415066 3 C py 219 -3.833281 8 C py 15 3.781788 1 C px 103 -3.374506 4 C py 323 3.140197 12 H s 102 2.518320 4 C px 218 2.319233 8 C px Vector 86 Occ=0.000000D+00 E= 1.326530D-01 MO Center= -5.1D-01, -6.2D-01, -3.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 6.192920 3 C px 102 -5.631004 4 C px 75 5.552548 3 C pz 131 5.330342 5 C px 74 5.062366 3 C py 133 4.662602 5 C pz 160 -4.261319 6 C px 323 -3.686843 12 H s 132 3.523247 5 C py 14 2.977270 1 C s Vector 87 Occ=0.000000D+00 E= 1.339568D-01 MO Center= 3.3D-01, -1.2D+00, -7.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 5.328782 14 N s 104 4.462744 4 C pz 75 -3.992740 3 C pz 190 -3.941327 7 C py 469 -3.126587 19 H s 323 -2.709578 12 H s 219 2.608894 8 C py 161 2.533609 6 C py 479 -2.507772 20 H s 14 2.475387 1 C s Vector 88 Occ=0.000000D+00 E= 1.390557D-01 MO Center= -1.2D+00, -8.3D-01, -8.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.341661 1 C s 103 5.750155 4 C py 75 5.138854 3 C pz 372 -4.907976 14 N s 459 -3.635405 18 H s 161 3.273496 6 C py 373 -3.182098 14 N px 17 3.097387 1 C pz 430 2.939167 16 O s 102 2.852877 4 C px Vector 89 Occ=0.000000D+00 E= 1.440508D-01 MO Center= 4.6D-01, -1.2D+00, 8.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 9.536607 9 N s 479 -8.562143 20 H s 162 -7.487013 6 C pz 191 7.367183 7 C pz 275 -5.814888 10 O s 489 5.091040 21 H s 449 -4.281790 17 H s 190 -4.176645 7 C py 133 3.750186 5 C pz 189 3.462404 7 C px Vector 90 Occ=0.000000D+00 E= 1.491298D-01 MO Center= 1.2D-01, -1.3D-01, 4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.206409 5 C px 489 5.604746 21 H s 248 -5.529235 9 N py 401 5.021592 15 O s 304 4.864208 11 O s 430 -4.828011 16 O s 374 4.584659 14 N py 14 4.503832 1 C s 219 4.380910 8 C py 190 -3.461464 7 C py Vector 91 Occ=0.000000D+00 E= 1.524647D-01 MO Center= -2.0D-01, -1.1D+00, -6.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 7.967072 14 N s 14 -6.822599 1 C s 103 -4.240045 4 C py 489 -4.039175 21 H s 248 -3.933523 9 N py 469 3.791581 19 H s 75 -3.566742 3 C pz 219 -3.483941 8 C py 275 -3.183460 10 O s 304 2.967314 11 O s Vector 92 Occ=0.000000D+00 E= 1.548178D-01 MO Center= -1.2D-01, -1.1D+00, -5.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 7.382337 9 N s 489 6.663585 21 H s 219 5.195599 8 C py 459 -3.927412 18 H s 14 3.716300 1 C s 162 -3.543817 6 C pz 217 -2.950531 8 C s 304 -2.872926 11 O s 17 2.652941 1 C pz 101 -2.339045 4 C s Vector 93 Occ=0.000000D+00 E= 1.634455D-01 MO Center= 3.1D-01, -9.1D-01, -2.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 489 9.308973 21 H s 219 7.326253 8 C py 479 -6.680703 20 H s 190 -6.557000 7 C py 191 4.645622 7 C pz 372 4.663160 14 N s 74 -3.956844 3 C py 189 3.946548 7 C px 469 -3.387152 19 H s 132 -2.812868 5 C py Vector 94 Occ=0.000000D+00 E= 1.659589D-01 MO Center= -6.4D-02, -7.9D-01, 1.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 -9.458686 9 N s 162 8.806830 6 C pz 73 6.630800 3 C px 372 -6.165494 14 N s 102 -5.420331 4 C px 275 4.488375 10 O s 14 4.433564 1 C s 459 -4.182274 18 H s 132 3.901807 5 C py 74 3.670546 3 C py Vector 95 Occ=0.000000D+00 E= 1.682411D-01 MO Center= 3.8D-01, -7.3D-01, 2.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 489 7.977601 21 H s 219 6.962644 8 C py 246 -6.784131 9 N s 162 5.802095 6 C pz 104 5.672071 4 C pz 75 -5.169482 3 C pz 372 4.594663 14 N s 102 3.884433 4 C px 133 -3.857358 5 C pz 160 3.631278 6 C px Vector 96 Occ=0.000000D+00 E= 1.718895D-01 MO Center= 2.1D-01, -5.8D-01, 1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 10.709114 14 N s 103 -8.171936 4 C py 104 6.933953 4 C pz 162 5.741670 6 C pz 75 -4.405488 3 C pz 133 -4.335774 5 C pz 191 -4.202033 7 C pz 219 -3.876899 8 C py 489 -3.635565 21 H s 469 3.589293 19 H s Vector 97 Occ=0.000000D+00 E= 1.783484D-01 MO Center= 9.0D-02, 2.4D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 4.584086 9 N s 73 4.489772 3 C px 372 -3.255262 14 N s 218 -2.973415 8 C px 75 2.843295 3 C pz 189 2.844187 7 C px 323 -2.815332 12 H s 479 -2.532062 20 H s 103 2.398383 4 C py 104 -2.337354 4 C pz Vector 98 Occ=0.000000D+00 E= 1.799917D-01 MO Center= -3.4D-01, -2.1D-01, 1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.564835 5 C px 160 -4.715294 6 C px 14 4.576611 1 C s 372 4.172054 14 N s 75 3.609714 3 C pz 73 3.513856 3 C px 219 3.116506 8 C py 489 3.099609 21 H s 189 2.763019 7 C px 133 2.679866 5 C pz Vector 99 Occ=0.000000D+00 E= 1.890906D-01 MO Center= 3.3D-01, -7.1D-01, -6.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 11.197341 9 N s 162 -8.501653 6 C pz 102 -6.559065 4 C px 160 -4.786649 6 C px 372 -4.083034 14 N s 74 3.876074 3 C py 218 -3.873423 8 C px 73 3.823785 3 C px 131 3.816986 5 C px 75 -3.622794 3 C pz Vector 100 Occ=0.000000D+00 E= 1.918397D-01 MO Center= -2.9D-01, -5.9D-01, -3.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 11.900640 14 N s 103 -8.416666 4 C py 219 -7.934254 8 C py 489 -7.795578 21 H s 74 6.435563 3 C py 246 -5.887329 9 N s 430 -5.379489 16 O s 75 5.203753 3 C pz 102 4.789842 4 C px 275 4.600219 10 O s Vector 101 Occ=0.000000D+00 E= 1.975148D-01 MO Center= 2.3D-01, -2.8D-01, 4.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 7.851136 9 N s 162 -6.015581 6 C pz 489 -5.398122 21 H s 304 -4.847811 11 O s 219 -4.742671 8 C py 248 4.747379 9 N py 372 -3.215343 14 N s 73 -3.073318 3 C px 374 2.982101 14 N py 161 -2.954261 6 C py Vector 102 Occ=0.000000D+00 E= 2.007726D-01 MO Center= -1.1D-01, -7.0D-02, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 8.005226 14 N s 102 7.490524 4 C px 133 -7.169099 5 C pz 162 6.224963 6 C pz 104 5.172459 4 C pz 401 -4.551076 15 O s 14 4.237544 1 C s 73 -4.214966 3 C px 132 3.655451 5 C py 246 -3.475657 9 N s Vector 103 Occ=0.000000D+00 E= 2.058736D-01 MO Center= 2.4D-01, -4.2D-02, -1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 16.243047 14 N s 103 -10.224660 4 C py 160 9.179096 6 C px 131 -6.653564 5 C px 102 6.317115 4 C px 246 -6.065984 9 N s 104 4.915904 4 C pz 189 -4.400721 7 C px 218 3.943907 8 C px 401 -3.772805 15 O s Vector 104 Occ=0.000000D+00 E= 2.093905D-01 MO Center= 2.3D-01, 6.4D-02, 5.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 15.087490 9 N s 372 10.106929 14 N s 162 -8.397428 6 C pz 14 -5.619943 1 C s 219 -5.383925 8 C py 489 -5.388237 21 H s 155 -4.555698 6 C s 75 -4.368782 3 C pz 103 -4.045585 4 C py 430 -3.370808 16 O s Vector 105 Occ=0.000000D+00 E= 2.121534D-01 MO Center= 6.9D-02, -1.6D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 12.914886 9 N s 75 8.629275 3 C pz 104 -6.756370 4 C pz 162 -5.673561 6 C pz 74 5.441270 3 C py 14 3.938878 1 C s 133 3.806246 5 C pz 372 -3.687702 14 N s 220 -3.504751 8 C pz 130 -3.470089 5 C s Vector 106 Occ=0.000000D+00 E= 2.175240D-01 MO Center= -3.2D-01, -8.4D-02, -5.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.105890 1 C s 74 8.298284 3 C py 75 8.116257 3 C pz 73 6.641757 3 C px 130 -4.243073 5 C s 43 3.995514 2 O s 248 -4.014902 9 N py 159 -3.559342 6 C s 72 -3.239118 3 C s 217 -3.233947 8 C s Vector 107 Occ=0.000000D+00 E= 2.256843D-01 MO Center= -3.7D-01, -3.6D-02, -5.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 7.047151 9 N s 372 6.353463 14 N s 401 -4.545421 15 O s 103 -3.997211 4 C py 191 3.720983 7 C pz 373 -3.506183 14 N px 190 -3.482345 7 C py 217 -3.479913 8 C s 323 3.431274 12 H s 162 -3.222277 6 C pz Vector 108 Occ=0.000000D+00 E= 2.310352D-01 MO Center= -3.3D-01, 1.9D-01, -3.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.400655 1 C s 133 11.489380 5 C pz 219 8.399611 8 C py 104 -7.053580 4 C pz 130 -6.095819 5 C s 248 -6.100185 9 N py 17 5.553564 1 C pz 372 5.484964 14 N s 190 -5.057283 7 C py 375 4.912104 14 N pz Vector 109 Occ=0.000000D+00 E= 2.379896D-01 MO Center= 5.4D-01, -6.8D-02, 6.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 5.224021 6 C pz 160 4.466376 6 C px 14 3.936235 1 C s 191 -3.817534 7 C pz 73 3.698944 3 C px 246 -3.711686 9 N s 131 -3.653266 5 C px 275 3.316747 10 O s 248 3.067768 9 N py 75 2.742355 3 C pz Vector 110 Occ=0.000000D+00 E= 2.427960D-01 MO Center= -1.3D-03, -4.3D-01, 2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 15.703832 1 C s 75 10.836182 3 C pz 104 -5.937806 4 C pz 74 5.352735 3 C py 133 5.168936 5 C pz 189 -4.567551 7 C px 430 4.261969 16 O s 373 -4.092433 14 N px 479 4.067188 20 H s 72 -3.963297 3 C s Vector 111 Occ=0.000000D+00 E= 2.492493D-01 MO Center= -3.9D-01, -2.5D-01, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.300406 1 C s 372 -8.971341 14 N s 75 8.268070 3 C pz 133 6.306261 5 C pz 104 -5.645050 4 C pz 74 5.011619 3 C py 68 -3.921656 3 C s 73 3.706160 3 C px 191 3.710052 7 C pz 126 3.446962 5 C s Vector 112 Occ=0.000000D+00 E= 2.509836D-01 MO Center= -2.6D-01, -4.5D-01, -4.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.269511 1 C s 17 6.046277 1 C pz 162 5.067989 6 C pz 449 4.264317 17 H s 74 4.189530 3 C py 220 3.849684 8 C pz 15 3.236550 1 C px 218 2.957234 8 C px 248 2.938302 9 N py 160 2.859213 6 C px Vector 113 Occ=0.000000D+00 E= 2.583956D-01 MO Center= -4.6D-01, 1.7D-01, -7.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.269496 1 C s 372 -8.636646 14 N s 75 6.255957 3 C pz 132 -5.882034 5 C py 246 -5.814052 9 N s 373 -4.231456 14 N px 74 3.960229 3 C py 126 -3.495897 5 C s 304 3.465226 11 O s 219 -3.435827 8 C py Vector 114 Occ=0.000000D+00 E= 2.624818D-01 MO Center= -1.2D-01, 2.9D-01, 4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.137653 1 C s 372 -7.900793 14 N s 160 5.767613 6 C px 132 5.380075 5 C py 162 5.218851 6 C pz 74 5.075908 3 C py 131 -4.460775 5 C px 17 4.307184 1 C pz 133 -3.870454 5 C pz 75 3.700223 3 C pz Vector 115 Occ=0.000000D+00 E= 2.636449D-01 MO Center= -1.8D-01, -7.2D-01, -3.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 8.457930 4 C pz 14 8.391072 1 C s 17 6.729660 1 C pz 190 -6.316875 7 C py 75 -6.128507 3 C pz 220 5.771163 8 C pz 248 -5.279689 9 N py 449 5.202528 17 H s 15 4.961011 1 C px 133 -4.480937 5 C pz Vector 116 Occ=0.000000D+00 E= 2.715789D-01 MO Center= 1.3D-01, -1.3D-01, -6.8D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.764392 1 C s 248 9.051254 9 N py 161 -7.164778 6 C py 133 -6.819870 5 C pz 104 6.195892 4 C pz 246 5.404722 9 N s 219 -5.376157 8 C py 372 5.305875 14 N s 10 5.190319 1 C s 304 -5.147171 11 O s Vector 117 Occ=0.000000D+00 E= 2.748166D-01 MO Center= 2.1D-01, 1.1D-01, 1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 8.347650 6 C px 372 -6.708467 14 N s 131 -6.385718 5 C px 247 -5.454828 9 N px 323 -4.033021 12 H s 132 3.981534 5 C py 248 3.731697 9 N py 322 -3.679276 12 H s 219 3.637563 8 C py 489 3.467259 21 H s Vector 118 Occ=0.000000D+00 E= 2.814360D-01 MO Center= -3.7D-01, 8.7D-01, 1.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 374 -8.247659 14 N py 102 7.902433 4 C px 133 -6.928227 5 C pz 373 -6.730489 14 N px 131 -6.483468 5 C px 401 -5.904016 15 O s 248 5.315593 9 N py 74 -4.947989 3 C py 190 4.862938 7 C py 430 4.389015 16 O s Vector 119 Occ=0.000000D+00 E= 2.854041D-01 MO Center= 6.2D-02, -6.6D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 13.968826 8 C py 489 9.948666 21 H s 74 -9.477054 3 C py 75 -8.507714 3 C pz 104 6.628182 4 C pz 103 6.347111 4 C py 73 -6.125120 3 C px 246 -6.034009 9 N s 220 5.039806 8 C pz 488 4.358797 21 H s Vector 120 Occ=0.000000D+00 E= 2.926988D-01 MO Center= 5.4D-01, 4.7D-02, 5.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 7.428897 8 C py 160 -6.122711 6 C px 489 5.725931 21 H s 479 -5.247652 20 H s 190 -5.157495 7 C py 189 4.804311 7 C px 162 4.431606 6 C pz 247 3.525364 9 N px 478 -3.083764 20 H s 249 -2.829635 9 N pz Vector 121 Occ=0.000000D+00 E= 2.962492D-01 MO Center= -1.9D-01, 1.5D-01, 5.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 12.395096 8 C py 190 -10.415511 7 C py 103 6.916382 4 C py 489 6.727698 21 H s 131 6.169854 5 C px 248 -6.171894 9 N py 161 5.326657 6 C py 372 5.322716 14 N s 14 5.261111 1 C s 479 -5.172539 20 H s Vector 122 Occ=0.000000D+00 E= 2.996256D-01 MO Center= 2.9D-01, 6.8D-03, 3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.648262 1 C s 246 8.186512 9 N s 132 6.098650 5 C py 10 4.515308 1 C s 249 -4.276788 9 N pz 133 -4.217706 5 C pz 304 -3.388949 11 O s 97 3.329360 4 C s 191 -3.040426 7 C pz 162 2.980302 6 C pz Vector 123 Occ=0.000000D+00 E= 3.038791D-01 MO Center= 3.3D-01, 5.7D-01, 2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 6.723453 7 C py 103 5.304015 4 C py 132 -5.110066 5 C py 73 -4.804629 3 C px 374 -4.680913 14 N py 74 -4.539252 3 C py 479 4.344888 20 H s 323 4.208778 12 H s 343 3.783598 13 O s 161 -3.624399 6 C py Vector 124 Occ=0.000000D+00 E= 3.085100D-01 MO Center= 3.5D-01, 3.3D-01, 2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 6.947977 9 N py 275 5.319292 10 O s 489 4.786649 21 H s 191 4.569315 7 C pz 479 -4.577254 20 H s 372 -4.238705 14 N s 219 3.984408 8 C py 160 3.925394 6 C px 304 -3.737989 11 O s 43 -3.632993 2 O s Vector 125 Occ=0.000000D+00 E= 3.104068D-01 MO Center= 1.5D-01, -4.0D-01, 3.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 11.424302 6 C pz 219 11.021832 8 C py 191 -10.284665 7 C pz 14 9.151596 1 C s 220 8.872736 8 C pz 130 -8.626336 5 C s 133 -7.970385 5 C pz 217 -7.002976 8 C s 73 6.374703 3 C px 188 -5.834718 7 C s Vector 126 Occ=0.000000D+00 E= 3.169845D-01 MO Center= 5.1D-01, 6.4D-01, 6.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 -13.845333 5 C pz 104 13.474715 4 C pz 75 -11.363690 3 C pz 74 -8.144339 3 C py 162 7.336638 6 C pz 155 -6.959753 6 C s 73 -6.076609 3 C px 249 -5.731153 9 N pz 130 4.921106 5 C s 375 -4.932099 14 N pz Vector 127 Occ=0.000000D+00 E= 3.210682D-01 MO Center= -2.2D-01, -1.9D-02, -7.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 8.227287 7 C py 102 -6.937066 4 C px 373 6.348911 14 N px 161 -5.768083 6 C py 131 5.588885 5 C px 75 -5.374212 3 C pz 219 -5.397038 8 C py 160 -4.830068 6 C px 479 4.797831 20 H s 132 4.756258 5 C py Vector 128 Occ=0.000000D+00 E= 3.327227D-01 MO Center= -9.9D-02, -4.3D-02, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 10.480169 4 C py 219 10.050589 8 C py 74 -8.377714 3 C py 374 -8.337042 14 N py 161 8.042537 6 C py 14 7.285194 1 C s 375 -6.597613 14 N pz 190 -6.477078 7 C py 248 -6.475886 9 N py 489 6.354250 21 H s Vector 129 Occ=0.000000D+00 E= 3.346568D-01 MO Center= 2.1D-01, -9.9D-02, -4.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 8.511556 3 C pz 14 7.550277 1 C s 73 6.726678 3 C px 191 6.333110 7 C pz 246 -5.755864 9 N s 43 5.544164 2 O s 375 -5.331634 14 N pz 479 -4.922548 20 H s 189 4.715953 7 C px 190 -3.362318 7 C py Vector 130 Occ=0.000000D+00 E= 3.417232D-01 MO Center= -4.4D-01, -5.3D-01, -5.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 10.643696 4 C py 219 9.011048 8 C py 133 8.337310 5 C pz 102 -7.942909 4 C px 73 7.154058 3 C px 14 7.062424 1 C s 104 -6.561015 4 C pz 75 6.510409 3 C pz 131 6.473367 5 C px 372 -6.459589 14 N s Vector 131 Occ=0.000000D+00 E= 3.519900D-01 MO Center= 4.6D-01, -3.3D-01, 2.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 7.603578 6 C px 220 -6.836719 8 C pz 75 6.762270 3 C pz 246 -6.502841 9 N s 103 -6.111724 4 C py 131 -6.080418 5 C px 191 6.107997 7 C pz 43 -5.570820 2 O s 102 5.535969 4 C px 247 -5.402337 9 N px Vector 132 Occ=0.000000D+00 E= 3.584226D-01 MO Center= -5.5D-01, -8.0D-01, -6.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.388260 2 O s 246 -6.890698 9 N s 219 -5.873030 8 C py 75 5.679452 3 C pz 275 5.158029 10 O s 102 -5.085410 4 C px 73 4.904063 3 C px 489 -4.821219 21 H s 213 4.710326 8 C s 343 3.925455 13 O s Vector 133 Occ=0.000000D+00 E= 3.598387D-01 MO Center= 7.7D-01, 8.5D-01, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 11.603653 14 N s 131 10.247923 5 C px 343 -7.421289 13 O s 160 -6.683146 6 C px 430 -6.702164 16 O s 246 -4.861608 9 N s 126 4.776975 5 C s 249 -4.557005 9 N pz 401 -4.204783 15 O s 155 -4.114419 6 C s Vector 134 Occ=0.000000D+00 E= 3.685088D-01 MO Center= 3.5D-01, 2.9D-01, 5.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 23.159470 9 N s 372 14.885344 14 N s 304 -11.621305 11 O s 275 -8.179319 10 O s 430 -8.129771 16 O s 162 -7.806382 6 C pz 191 6.342313 7 C pz 161 -6.178647 6 C py 126 5.788751 5 C s 248 5.569146 9 N py Vector 135 Occ=0.000000D+00 E= 3.771582D-01 MO Center= -6.4D-01, 5.7D-01, -8.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 28.523769 14 N s 401 -10.127836 15 O s 75 -9.340687 3 C pz 103 -9.143591 4 C py 102 8.271686 4 C px 104 7.327936 4 C pz 132 -7.156993 5 C py 73 -6.570431 3 C px 74 -5.779299 3 C py 101 -5.767689 4 C s Vector 136 Occ=0.000000D+00 E= 3.798389D-01 MO Center= 6.7D-01, 5.1D-01, 8.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 14.213443 9 N s 162 -10.609652 6 C pz 219 -10.211907 8 C py 343 -9.027334 13 O s 68 -6.326261 3 C s 304 -6.337029 11 O s 489 -6.159398 21 H s 249 6.033545 9 N pz 160 -5.681462 6 C px 133 -5.290812 5 C pz Vector 137 Occ=0.000000D+00 E= 3.950368D-01 MO Center= 1.7D-02, 3.5D-01, 3.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 28.889906 14 N s 246 -23.953426 9 N s 430 -14.347978 16 O s 103 -13.652115 4 C py 162 11.349285 6 C pz 304 10.836286 11 O s 275 10.352753 10 O s 401 -9.475226 15 O s 104 8.908307 4 C pz 374 8.881095 14 N py Vector 138 Occ=0.000000D+00 E= 3.965396D-01 MO Center= -4.5D-01, 2.1D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 19.915087 14 N s 401 -10.098919 15 O s 430 -7.435958 16 O s 126 -7.298897 5 C s 246 6.425389 9 N s 104 6.167629 4 C pz 103 -5.810716 4 C py 75 -5.557879 3 C pz 14 -4.965507 1 C s 133 -4.239638 5 C pz Vector 139 Occ=0.000000D+00 E= 4.086330D-01 MO Center= -8.9D-02, 2.4D-01, -8.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.023480 13 O s 372 10.237533 14 N s 374 9.687509 14 N py 14 -9.600558 1 C s 133 8.135050 5 C pz 162 -7.989315 6 C pz 430 -7.906917 16 O s 75 -7.778695 3 C pz 246 7.264370 9 N s 498 -7.101720 22 H s Vector 140 Occ=0.000000D+00 E= 4.255263D-01 MO Center= -3.5D-01, -1.6D+00, -1.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 11.666657 9 N s 304 -9.189493 11 O s 126 -5.307803 5 C s 104 -5.228775 4 C pz 248 5.236819 9 N py 73 4.942574 3 C px 343 4.685782 13 O s 102 -4.243530 4 C px 97 4.165472 4 C s 130 -4.122508 5 C s Vector 141 Occ=0.000000D+00 E= 4.308464D-01 MO Center= -4.2D-01, -1.6D+00, -7.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 9.660392 11 O s 246 -7.549954 9 N s 75 -7.299596 3 C pz 248 -7.276835 9 N py 14 -7.129739 1 C s 372 6.862151 14 N s 430 -5.138679 16 O s 275 -4.859429 10 O s 133 4.495493 5 C pz 131 4.440659 5 C px Vector 142 Occ=0.000000D+00 E= 4.397410D-01 MO Center= -3.2D-01, -1.0D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 15.129116 15 O s 430 -14.178507 16 O s 374 13.370478 14 N py 219 -9.947586 8 C py 489 -7.942534 21 H s 373 7.766510 14 N px 184 7.473682 7 C s 126 6.994266 5 C s 74 6.873626 3 C py 213 -6.272684 8 C s Vector 143 Occ=0.000000D+00 E= 4.453343D-01 MO Center= 9.7D-02, -7.3D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 15.132033 11 O s 248 -13.168834 9 N py 246 -11.520502 9 N s 14 9.544647 1 C s 162 7.859178 6 C pz 75 7.594835 3 C pz 372 7.350949 14 N s 275 -6.889341 10 O s 161 5.797950 6 C py 126 -5.398801 5 C s Vector 144 Occ=0.000000D+00 E= 4.522805D-01 MO Center= -2.3D-01, 3.2D-01, -4.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 15.909502 15 O s 430 -13.357686 16 O s 373 9.134113 14 N px 126 -6.105937 5 C s 343 -6.117578 13 O s 375 6.053887 14 N pz 155 5.957165 6 C s 275 5.719503 10 O s 213 5.667515 8 C s 374 5.463428 14 N py Vector 145 Occ=0.000000D+00 E= 4.646104D-01 MO Center= -2.5D-01, -1.6D-02, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 13.764704 9 N s 430 -11.891890 16 O s 401 10.790319 15 O s 133 9.785355 5 C pz 162 -8.745772 6 C pz 374 8.179426 14 N py 373 6.941361 14 N px 375 6.645198 14 N pz 130 -6.562990 5 C s 275 -6.497904 10 O s Vector 146 Occ=0.000000D+00 E= 4.739293D-01 MO Center= 2.0D-01, -1.0D+00, 3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.033799 10 O s 304 -15.021739 11 O s 248 14.876342 9 N py 68 -6.840119 3 C s 372 6.299308 14 N s 133 -5.215239 5 C pz 249 -4.623849 9 N pz 131 -4.533224 5 C px 132 3.986950 5 C py 104 3.842454 4 C pz Vector 147 Occ=0.000000D+00 E= 4.810720D-01 MO Center= -2.0D-01, -1.1D+00, -4.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.225678 16 O s 133 6.003289 5 C pz 104 -4.728830 4 C pz 372 -4.631409 14 N s 162 -4.120119 6 C pz 184 -3.897718 7 C s 157 -3.620238 6 C py 103 3.549038 4 C py 186 -3.301031 7 C py 43 3.143670 2 O s Vector 148 Occ=0.000000D+00 E= 4.858326D-01 MO Center= 6.4D-01, -6.2D-01, 9.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 18.398715 10 O s 248 16.176277 9 N py 304 -15.511197 11 O s 401 -11.771046 15 O s 133 -11.014974 5 C pz 190 7.941783 7 C py 131 -6.504637 5 C px 373 -6.339456 14 N px 372 6.210697 14 N s 249 -5.690361 9 N pz Vector 149 Occ=0.000000D+00 E= 4.982823D-01 MO Center= -1.4D-03, -6.0D-01, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 11.499083 9 N s 275 -9.815638 10 O s 372 8.129816 14 N s 155 -7.453911 6 C s 248 -5.896872 9 N py 430 -4.144199 16 O s 97 -3.980444 4 C s 162 -3.913933 6 C pz 343 -3.541136 13 O s 190 -3.495998 7 C py Vector 150 Occ=0.000000D+00 E= 5.066901D-01 MO Center= 4.4D-01, -2.9D-01, 5.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 12.570729 9 N s 275 -10.964985 10 O s 248 -8.776350 9 N py 162 -7.493312 6 C pz 401 7.106748 15 O s 160 -6.927441 6 C px 133 5.538945 5 C pz 372 -5.442926 14 N s 131 5.403487 5 C px 97 5.007160 4 C s Vector 151 Occ=0.000000D+00 E= 5.115849D-01 MO Center= -9.8D-02, -8.5D-02, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 7.535257 5 C pz 75 7.397494 3 C pz 74 6.024260 3 C py 14 5.650103 1 C s 103 -5.059267 4 C py 126 -4.940629 5 C s 104 -4.821269 4 C pz 73 4.541596 3 C px 130 -4.332319 5 C s 160 3.961471 6 C px Vector 152 Occ=0.000000D+00 E= 5.152642D-01 MO Center= 1.6D-02, -4.1D-01, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 6.717053 9 N s 372 -5.546846 14 N s 213 5.329048 8 C s 498 -4.587164 22 H s 184 -3.932953 7 C s 126 3.556439 5 C s 191 2.868206 7 C pz 133 -2.751704 5 C pz 155 -2.751754 6 C s 97 2.598414 4 C s Vector 153 Occ=0.000000D+00 E= 5.275125D-01 MO Center= -1.5D-01, -1.7D+00, -1.1D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.292417 5 C s 372 6.347242 14 N s 401 -5.713917 15 O s 97 -5.241364 4 C s 14 -4.879543 1 C s 374 -3.980093 14 N py 468 3.631880 19 H s 74 -3.213326 3 C py 246 3.170547 9 N s 75 -3.041332 3 C pz Vector 154 Occ=0.000000D+00 E= 5.308287D-01 MO Center= 2.1D-01, -7.4D-01, 2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 12.705701 9 N s 155 -11.250990 6 C s 162 -6.668195 6 C pz 68 5.630502 3 C s 75 -4.621737 3 C pz 401 4.625276 15 O s 10 -4.496081 1 C s 151 3.657693 6 C s 430 -3.499768 16 O s 43 -3.423166 2 O s Vector 155 Occ=0.000000D+00 E= 5.418613D-01 MO Center= -6.0D-01, -1.0D+00, -6.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 12.845170 14 N s 126 8.712198 5 C s 97 -8.380293 4 C s 304 -5.251720 11 O s 75 -4.990478 3 C pz 248 4.810555 9 N py 10 -4.670748 1 C s 401 -4.522758 15 O s 104 4.367765 4 C pz 102 3.737512 4 C px Vector 156 Occ=0.000000D+00 E= 5.483623D-01 MO Center= -6.2D-01, -1.5D+00, -1.4D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.611117 1 C s 372 -12.538380 14 N s 155 6.019873 6 C s 126 -5.288925 5 C s 219 5.168603 8 C py 103 4.820093 4 C py 401 4.178243 15 O s 191 -4.005303 7 C pz 97 3.903507 4 C s 104 -3.586837 4 C pz Vector 157 Occ=0.000000D+00 E= 5.556522D-01 MO Center= -3.6D-01, -4.9D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 7.322762 9 N s 372 6.115233 14 N s 97 -5.171354 4 C s 304 -5.103462 11 O s 10 4.951111 1 C s 126 4.621547 5 C s 489 -4.464549 21 H s 68 4.386960 3 C s 219 -4.145962 8 C py 132 3.965745 5 C py Vector 158 Occ=0.000000D+00 E= 5.589636D-01 MO Center= -5.7D-01, -1.7D+00, -1.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 4.179553 14 N s 133 -3.997439 5 C pz 68 3.964811 3 C s 430 -3.900327 16 O s 73 -3.695134 3 C px 155 3.554352 6 C s 104 3.494195 4 C pz 275 3.220809 10 O s 74 -3.173160 3 C py 75 -3.117583 3 C pz Vector 159 Occ=0.000000D+00 E= 5.690437D-01 MO Center= -3.5D-02, -6.1D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.755176 1 C s 10 8.962603 1 C s 248 -7.185820 9 N py 126 6.292046 5 C s 103 5.604020 4 C py 304 5.537098 11 O s 430 5.160312 16 O s 372 -4.894467 14 N s 155 -4.743435 6 C s 275 -4.613986 10 O s Vector 160 Occ=0.000000D+00 E= 5.775089D-01 MO Center= -4.8D-01, -9.6D-01, -4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.603323 4 C s 372 -8.674032 14 N s 68 7.149833 3 C s 10 5.253156 1 C s 213 -5.041275 8 C s 102 -4.335412 4 C px 43 -4.169016 2 O s 401 4.147391 15 O s 127 3.970686 5 C px 448 -3.594841 17 H s Vector 161 Occ=0.000000D+00 E= 5.826604D-01 MO Center= 9.1D-02, -1.3D-01, -6.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 12.634092 14 N s 10 8.457972 1 C s 97 -7.563003 4 C s 68 6.470271 3 C s 126 -6.375023 5 C s 43 -6.193086 2 O s 430 -6.049772 16 O s 213 5.145295 8 C s 219 -5.013178 8 C py 155 4.634333 6 C s Vector 162 Occ=0.000000D+00 E= 5.869043D-01 MO Center= -9.2D-01, -1.9D+00, -1.8D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 16.302349 1 C s 14 12.669304 1 C s 75 8.141735 3 C pz 184 6.468751 7 C s 448 -5.864977 17 H s 220 -5.767856 8 C pz 213 -5.330571 8 C s 430 5.340344 16 O s 372 -5.091013 14 N s 191 4.634693 7 C pz Vector 163 Occ=0.000000D+00 E= 5.985927D-01 MO Center= -3.7D-01, -1.9D+00, -1.1D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 11.974741 1 C s 372 7.462264 14 N s 10 7.199743 1 C s 246 -6.499636 9 N s 43 -6.377230 2 O s 17 6.314458 1 C pz 162 6.320955 6 C pz 220 5.864057 8 C pz 104 5.210561 4 C pz 213 4.956644 8 C s Vector 164 Occ=0.000000D+00 E= 6.019224D-01 MO Center= 5.9D-02, -5.8D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.014974 3 C s 14 -10.016792 1 C s 75 -9.136707 3 C pz 74 -7.990872 3 C py 219 7.157021 8 C py 213 -6.608020 8 C s 97 -6.426488 4 C s 10 -5.673055 1 C s 73 -5.463427 3 C px 498 -4.970568 22 H s Vector 165 Occ=0.000000D+00 E= 6.144839D-01 MO Center= 4.0D-01, -3.3D-01, 4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.577107 6 C s 246 -8.025867 9 N s 184 -7.532436 7 C s 126 7.033391 5 C s 97 -5.931622 4 C s 213 -5.618699 8 C s 102 -5.499873 4 C px 373 5.280824 14 N px 162 5.205945 6 C pz 401 4.907335 15 O s Vector 166 Occ=0.000000D+00 E= 6.166116D-01 MO Center= 2.7D-01, -8.4D-01, 3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.069707 5 C s 184 -8.474559 7 C s 246 -7.724640 9 N s 189 -5.366251 7 C px 131 -5.166865 5 C px 160 5.094197 6 C px 322 -5.108741 12 H s 132 4.996033 5 C py 190 4.944867 7 C py 478 4.942361 20 H s Vector 167 Occ=0.000000D+00 E= 6.354011D-01 MO Center= 3.8D-01, -6.9D-01, 4.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.344632 4 C s 372 -3.761952 14 N s 374 3.655915 14 N py 74 3.411178 3 C py 132 2.701662 5 C py 401 2.704155 15 O s 10 -2.657953 1 C s 43 2.593831 2 O s 126 -2.565602 5 C s 75 2.283497 3 C pz Vector 168 Occ=0.000000D+00 E= 6.409534D-01 MO Center= 3.1D-01, -2.9D-01, 4.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.017471 5 C s 246 11.029087 9 N s 155 -10.518523 6 C s 219 6.915712 8 C py 190 -5.993865 7 C py 275 -4.556966 10 O s 43 -4.288466 2 O s 184 4.149642 7 C s 102 -3.982732 4 C px 489 3.906478 21 H s Vector 169 Occ=0.000000D+00 E= 6.566922D-01 MO Center= 3.4D-02, -1.6D+00, -1.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.025562 3 C s 155 8.186125 6 C s 219 -8.214496 8 C py 191 6.025691 7 C pz 488 -4.966801 21 H s 162 -4.807696 6 C pz 220 -4.645818 8 C pz 246 -4.292975 9 N s 215 -4.269213 8 C py 489 -3.940655 21 H s Vector 170 Occ=0.000000D+00 E= 6.582492D-01 MO Center= 1.0D-01, -1.0D+00, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 14.861653 8 C py 213 -9.041628 8 C s 489 8.825322 21 H s 155 8.667842 6 C s 190 -8.502921 7 C py 103 7.080348 4 C py 74 -6.300288 3 C py 488 6.172876 21 H s 68 5.445574 3 C s 374 -4.981571 14 N py Vector 171 Occ=0.000000D+00 E= 6.675926D-01 MO Center= 6.2D-02, -5.2D-01, -3.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 7.503762 8 C s 184 -4.111094 7 C s 343 3.669259 13 O s 10 -3.615544 1 C s 126 -3.532557 5 C s 45 -3.272859 2 O py 127 -3.143509 5 C px 304 2.958722 11 O s 14 -2.879208 1 C s 248 -2.482106 9 N py Vector 172 Occ=0.000000D+00 E= 6.789399D-01 MO Center= -1.1D-01, -9.6D-01, -3.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -10.175159 4 C s 372 9.570323 14 N s 68 9.499870 3 C s 184 -6.450745 7 C s 213 3.988732 8 C s 368 -2.978841 14 N s 216 2.877637 8 C pz 214 2.771587 8 C px 374 -2.768350 14 N py 275 -2.624317 10 O s Vector 173 Occ=0.000000D+00 E= 6.808528D-01 MO Center= -2.8D-01, -2.2D-01, -6.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.666031 5 C s 372 -6.357274 14 N s 343 -6.146839 13 O s 99 4.158066 4 C py 74 3.986321 3 C py 68 3.653185 3 C s 219 -3.198257 8 C py 101 2.849530 4 C s 304 -2.749870 11 O s 498 2.578123 22 H s Vector 174 Occ=0.000000D+00 E= 6.902011D-01 MO Center= 1.9D-01, -9.1D-01, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 13.381847 8 C s 155 10.897024 6 C s 68 -10.561459 3 C s 246 -7.439463 9 N s 191 5.190637 7 C pz 10 -5.120280 1 C s 479 -4.663779 20 H s 43 4.495566 2 O s 184 -4.477533 7 C s 249 3.661066 9 N pz Vector 175 Occ=0.000000D+00 E= 7.056075D-01 MO Center= -2.0D-01, -1.5D-01, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.032480 3 C s 184 -6.032371 7 C s 242 -5.358894 9 N s 368 4.986789 14 N s 157 -4.417859 6 C py 97 -4.364417 4 C s 155 3.972701 6 C s 99 3.144085 4 C py 186 -2.594192 7 C py 246 2.556031 9 N s Vector 176 Occ=0.000000D+00 E= 7.192123D-01 MO Center= 2.8D-01, -7.3D-01, 7.4D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 15.234698 3 C s 184 10.494487 7 C s 97 -9.235355 4 C s 213 -5.681392 8 C s 372 4.251711 14 N s 43 -4.043606 2 O s 219 -3.828860 8 C py 99 3.715408 4 C py 489 -3.671291 21 H s 242 -3.424403 9 N s Vector 177 Occ=0.000000D+00 E= 7.243826D-01 MO Center= -3.3D-01, -7.2D-01, -1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 12.586382 14 N s 97 -10.713452 4 C s 184 10.633657 7 C s 68 9.738523 3 C s 43 -9.038541 2 O s 14 -8.794068 1 C s 75 -7.365628 3 C pz 213 -6.949930 8 C s 246 -6.573574 9 N s 73 -4.706688 3 C px Vector 178 Occ=0.000000D+00 E= 7.389966D-01 MO Center= 1.5D-01, -3.0D-01, 6.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.826954 3 C s 242 8.503688 9 N s 155 -7.187083 6 C s 10 7.134558 1 C s 97 -6.297522 4 C s 99 5.282949 4 C py 43 -3.910540 2 O s 372 -3.899128 14 N s 74 -3.691933 3 C py 103 3.360462 4 C py Vector 179 Occ=0.000000D+00 E= 7.432863D-01 MO Center= -3.8D-01, -2.6D-01, -4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.577750 7 C s 246 -7.737495 9 N s 213 -7.218615 8 C s 126 -7.067873 5 C s 372 -7.059093 14 N s 10 -6.029831 1 C s 103 6.024357 4 C py 368 4.882853 14 N s 162 4.820259 6 C pz 219 4.614354 8 C py Vector 180 Occ=0.000000D+00 E= 7.527096D-01 MO Center= -5.0D-01, -9.4D-01, -8.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 14.189635 1 C s 155 12.044650 6 C s 45 7.787196 2 O py 126 -7.272189 5 C s 43 -6.203710 2 O s 372 -6.078388 14 N s 246 -5.778544 9 N s 184 -5.669420 7 C s 157 -4.754551 6 C py 186 -4.637578 7 C py Vector 181 Occ=0.000000D+00 E= 7.660870D-01 MO Center= 4.8D-02, -2.7D-01, 1.1D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.256233 4 C s 184 -7.951634 7 C s 10 -7.378909 1 C s 68 -7.227225 3 C s 213 6.454108 8 C s 155 6.408249 6 C s 126 -6.256942 5 C s 157 -6.115281 6 C py 430 5.316431 16 O s 368 -5.225861 14 N s Vector 182 Occ=0.000000D+00 E= 7.780411D-01 MO Center= 5.3D-02, -1.7D-01, -4.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.727124 3 C s 213 -7.527070 8 C s 368 -7.261003 14 N s 372 6.489693 14 N s 155 5.829035 6 C s 74 -5.154523 3 C py 75 -5.001900 3 C pz 97 -4.616316 4 C s 104 4.343984 4 C pz 99 4.069325 4 C py Vector 183 Occ=0.000000D+00 E= 8.003790D-01 MO Center= 2.3D-01, -4.1D-01, 2.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.662217 7 C s 126 -10.383428 5 C s 157 9.736309 6 C py 213 -7.319482 8 C s 97 5.949897 4 C s 186 4.569878 7 C py 70 -3.751747 3 C py 129 -3.707066 5 C pz 132 -3.420616 5 C py 215 -3.355927 8 C py Vector 184 Occ=0.000000D+00 E= 8.165834D-01 MO Center= 4.5D-01, 2.2D-01, 9.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 160 4.368864 6 C px 97 4.319887 4 C s 70 -3.414658 3 C py 133 3.293607 5 C pz 43 -3.164876 2 O s 126 2.733612 5 C s 104 -2.690016 4 C pz 213 -2.513484 8 C s 219 2.496583 8 C py 247 -2.418992 9 N px Vector 185 Occ=0.000000D+00 E= 8.193581D-01 MO Center= 2.5D-01, 1.0D-02, 2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.929548 5 C s 157 -6.774449 6 C py 10 -6.715069 1 C s 43 5.710207 2 O s 97 -5.691097 4 C s 128 -4.539886 5 C py 216 -4.209432 8 C pz 186 -3.809039 7 C py 70 3.563340 3 C py 214 -3.453118 8 C px Vector 186 Occ=0.000000D+00 E= 8.279207D-01 MO Center= 2.9D-01, -3.1D-02, 7.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -7.839639 2 O s 10 7.578852 1 C s 246 5.300007 9 N s 75 -3.759243 3 C pz 70 -3.693396 3 C py 160 -3.627163 6 C px 45 3.469877 2 O py 73 -3.100906 3 C px 68 3.078135 3 C s 155 -2.977268 6 C s Vector 187 Occ=0.000000D+00 E= 8.399942D-01 MO Center= -7.4D-01, 4.1D-01, -1.0D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.822949 2 O s 10 -7.816314 1 C s 372 -7.764787 14 N s 104 -6.883687 4 C pz 126 -6.645001 5 C s 133 5.982253 5 C pz 246 -4.870137 9 N s 155 4.771394 6 C s 75 4.499115 3 C pz 71 4.088650 3 C pz Vector 188 Occ=0.000000D+00 E= 8.418752D-01 MO Center= -3.3D-01, -1.5D+00, -7.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 11.541261 1 C s 184 -9.907861 7 C s 126 -8.827635 5 C s 213 6.977774 8 C s 216 6.429995 8 C pz 43 -6.372008 2 O s 14 -4.362064 1 C s 155 4.220008 6 C s 97 4.105247 4 C s 70 -3.912235 3 C py Vector 189 Occ=0.000000D+00 E= 8.565823D-01 MO Center= -3.3D-01, -1.2D+00, -9.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.933170 7 C s 213 -6.837695 8 C s 10 -4.917720 1 C s 68 4.546140 3 C s 97 -3.986205 4 C s 187 -3.236238 7 C pz 126 2.723906 5 C s 215 -2.421572 8 C py 43 2.237214 2 O s 132 2.129650 5 C py Vector 190 Occ=0.000000D+00 E= 8.607932D-01 MO Center= -4.0D-01, 6.1D-01, -7.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 9.815848 14 N s 343 -5.432860 13 O s 213 5.008318 8 C s 126 4.594183 5 C s 97 -4.489130 4 C s 70 3.873616 3 C py 430 -3.809491 16 O s 401 -3.239411 15 O s 155 2.929386 6 C s 184 -2.699050 7 C s Vector 191 Occ=0.000000D+00 E= 8.851805D-01 MO Center= 7.7D-01, -1.4D-01, 1.1D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.318245 6 C s 246 8.639075 9 N s 242 -7.772937 9 N s 97 -6.705479 4 C s 184 -4.416402 7 C s 275 -4.205095 10 O s 186 -3.806779 7 C py 368 3.583655 14 N s 245 3.521080 9 N pz 372 3.384183 14 N s Vector 192 Occ=0.000000D+00 E= 8.894196D-01 MO Center= -3.2D-01, -8.0D-01, -4.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.952129 3 C s 10 5.646228 1 C s 242 -5.510120 9 N s 99 5.168568 4 C py 43 -5.017398 2 O s 70 4.789988 3 C py 158 4.313494 6 C pz 343 3.186624 13 O s 374 3.132041 14 N py 368 -3.046473 14 N s Vector 193 Occ=0.000000D+00 E= 9.116347D-01 MO Center= -4.6D-01, 3.5D-04, -8.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.805132 5 C s 368 -11.879079 14 N s 97 9.294962 4 C s 100 -8.257334 4 C pz 213 -6.266447 8 C s 70 -6.187420 3 C py 98 -6.013173 4 C px 71 5.382873 3 C pz 184 -5.119677 7 C s 69 4.937762 3 C px Vector 194 Occ=0.000000D+00 E= 9.280033D-01 MO Center= -5.7D-02, -3.1D-01, -1.6D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 11.712029 6 C s 213 9.637476 8 C s 184 -8.768292 7 C s 68 -8.332700 3 C s 215 5.977926 8 C py 186 -5.496056 7 C py 126 -5.041519 5 C s 71 -4.951525 3 C pz 242 -4.648201 9 N s 69 -4.068479 3 C px Vector 195 Occ=0.000000D+00 E= 9.299252D-01 MO Center= -2.4D-01, -2.9D-01, -4.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.268684 5 C s 97 -6.225228 4 C s 155 -4.387776 6 C s 10 -4.325636 1 C s 242 4.241651 9 N s 133 3.809140 5 C pz 372 -3.738903 14 N s 401 3.590012 15 O s 104 -3.046197 4 C pz 157 -2.948541 6 C py Vector 196 Occ=0.000000D+00 E= 9.393825D-01 MO Center= -1.7D-01, -5.2D-02, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -10.356686 8 C s 126 10.200079 5 C s 372 -7.068166 14 N s 368 6.031479 14 N s 97 -5.966406 4 C s 184 5.659792 7 C s 158 4.989985 6 C pz 215 -4.534947 8 C py 155 -4.456971 6 C s 71 4.122226 3 C pz Vector 197 Occ=0.000000D+00 E= 9.540037D-01 MO Center= -4.5D-01, -9.5D-01, -1.0D+00, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.251968 3 C s 126 -8.373034 5 C s 70 5.350189 3 C py 97 -4.353544 4 C s 368 4.080829 14 N s 99 3.652070 4 C py 155 -3.641564 6 C s 100 3.529414 4 C pz 242 3.267680 9 N s 215 -2.875035 8 C py Vector 198 Occ=0.000000D+00 E= 9.545983D-01 MO Center= 4.2D-01, -1.2D-01, 3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.035290 5 C s 213 -7.287335 8 C s 155 -6.754142 6 C s 372 -6.454231 14 N s 97 6.183871 4 C s 10 -4.620446 1 C s 70 -4.541413 3 C py 184 4.199880 7 C s 68 -4.125808 3 C s 43 3.827829 2 O s Vector 199 Occ=0.000000D+00 E= 9.736932D-01 MO Center= -4.1D-01, -1.3D+00, -8.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.863660 1 C s 155 -5.722979 6 C s 43 -5.059576 2 O s 242 4.868306 9 N s 213 -4.636596 8 C s 45 4.370366 2 O py 68 4.174820 3 C s 184 4.068383 7 C s 215 -4.046375 8 C py 97 -3.302414 4 C s Vector 200 Occ=0.000000D+00 E= 9.845077D-01 MO Center= 4.8D-01, -9.1D-02, 5.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.559072 5 C s 97 -8.971575 4 C s 155 -5.486775 6 C s 68 5.041325 3 C s 158 4.383903 6 C pz 128 -3.231260 5 C py 213 -2.503781 8 C s 246 -2.476888 9 N s 71 2.299161 3 C pz 215 -2.205249 8 C py Vector 201 Occ=0.000000D+00 E= 9.964408D-01 MO Center= -2.6D-01, -4.5D-01, -7.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.308371 3 C s 99 6.269132 4 C py 368 -5.045430 14 N s 242 4.763737 9 N s 155 -4.126984 6 C s 129 4.105114 5 C pz 70 3.875573 3 C py 157 -3.600545 6 C py 213 -3.448549 8 C s 71 3.278752 3 C pz Vector 202 Occ=0.000000D+00 E= 1.009207D+00 MO Center= 1.3D-01, 3.6D-01, -7.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.379138 9 N s 213 4.359488 8 C s 339 -4.019386 13 O s 184 -3.921596 7 C s 343 3.414375 13 O s 68 -3.378357 3 C s 158 -3.359517 6 C pz 246 2.828605 9 N s 126 -2.627902 5 C s 156 -2.577847 6 C px Vector 203 Occ=0.000000D+00 E= 1.010052D+00 MO Center= 8.0D-01, -9.0D-02, 1.6D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.624645 9 N s 275 -5.076675 10 O s 304 -4.450014 11 O s 191 4.138166 7 C pz 246 4.011457 9 N s 75 3.246547 3 C pz 104 -3.179124 4 C pz 133 3.129664 5 C pz 162 -2.947931 6 C pz 220 -2.959520 8 C pz Vector 204 Occ=0.000000D+00 E= 1.018757D+00 MO Center= -3.4D-02, -2.2D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -6.951051 8 C s 184 6.402745 7 C s 246 -4.563006 9 N s 372 4.181995 14 N s 155 -4.017759 6 C s 401 -3.898459 15 O s 157 3.731032 6 C py 215 -3.723888 8 C py 304 3.040815 11 O s 102 2.766159 4 C px Vector 205 Occ=0.000000D+00 E= 1.021137D+00 MO Center= -3.4D-02, 3.8D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.330027 5 C s 99 2.977739 4 C py 343 -2.579127 13 O s 401 -2.386444 15 O s 128 -2.261435 5 C py 246 2.213952 9 N s 304 -1.988305 11 O s 97 -1.976303 4 C s 98 -1.818043 4 C px 68 1.767178 3 C s Vector 206 Occ=0.000000D+00 E= 1.033081D+00 MO Center= 3.6D-01, 3.7D-02, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.733207 7 C s 158 7.161665 6 C pz 155 -6.403404 6 C s 97 6.202279 4 C s 68 -5.377608 3 C s 213 -4.567004 8 C s 99 -4.286319 4 C py 187 -4.018546 7 C pz 242 -3.542363 9 N s 372 3.540031 14 N s Vector 207 Occ=0.000000D+00 E= 1.039407D+00 MO Center= 3.3D-01, -2.3D-01, 7.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 10.061625 6 C s 126 -7.480134 5 C s 184 -4.888703 7 C s 401 4.754666 15 O s 368 -4.426321 14 N s 213 4.029895 8 C s 186 -3.581082 7 C py 43 -3.251361 2 O s 157 -3.156665 6 C py 215 2.741124 8 C py Vector 208 Occ=0.000000D+00 E= 1.042683D+00 MO Center= -6.8D-01, 3.1D-01, -6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 15.109771 3 C s 99 9.639453 4 C py 126 9.453426 5 C s 97 -8.671748 4 C s 213 -6.279830 8 C s 10 4.514046 1 C s 98 -3.947126 4 C px 242 3.845422 9 N s 368 -3.830851 14 N s 157 -3.713535 6 C py Vector 209 Occ=0.000000D+00 E= 1.045518D+00 MO Center= -3.3D-01, -1.8D-01, -5.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.394486 5 C s 242 -4.236063 9 N s 372 3.833890 14 N s 246 -3.294528 9 N s 43 -3.142752 2 O s 75 -3.096860 3 C pz 158 3.030271 6 C pz 368 -2.613864 14 N s 275 2.509810 10 O s 131 2.466398 5 C px Vector 210 Occ=0.000000D+00 E= 1.049241D+00 MO Center= -4.3D-01, 5.9D-01, -3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 11.529780 14 N s 368 9.404883 14 N s 430 -6.872701 16 O s 43 -4.959538 2 O s 75 -4.915114 3 C pz 213 4.931784 8 C s 104 4.658930 4 C pz 401 -4.558978 15 O s 71 -4.378224 3 C pz 304 4.155362 11 O s Vector 211 Occ=0.000000D+00 E= 1.059650D+00 MO Center= 3.1D-01, 2.9D-02, 6.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.431397 5 C s 155 -8.106239 6 C s 213 -6.338428 8 C s 68 5.789106 3 C s 97 -5.199208 4 C s 372 -4.739073 14 N s 71 4.172068 3 C pz 215 -4.032696 8 C py 184 3.314885 7 C s 186 3.145806 7 C py Vector 212 Occ=0.000000D+00 E= 1.071054D+00 MO Center= 1.0D-01, -1.9D-01, -7.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 6.010171 6 C s 184 5.721339 7 C s 343 5.608131 13 O s 213 -4.827890 8 C s 126 -4.640537 5 C s 97 4.151987 4 C s 246 3.806266 9 N s 304 -3.418587 11 O s 102 -3.391645 4 C px 372 -3.379260 14 N s Vector 213 Occ=0.000000D+00 E= 1.074212D+00 MO Center= 1.0D-01, 3.7D-01, 3.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 9.289304 9 N s 184 7.767185 7 C s 304 -5.970755 11 O s 213 -5.848669 8 C s 162 -4.160879 6 C pz 430 4.140291 16 O s 372 -3.919049 14 N s 374 -3.796097 14 N py 97 -3.678602 4 C s 275 -3.658870 10 O s Vector 214 Occ=0.000000D+00 E= 1.078935D+00 MO Center= 5.3D-02, -1.7D-01, 2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.213453 5 C s 97 -10.397603 4 C s 184 10.337692 7 C s 155 -8.830643 6 C s 68 7.215118 3 C s 213 -5.759147 8 C s 186 5.377644 7 C py 215 -4.758438 8 C py 75 -3.981025 3 C pz 158 3.931160 6 C pz Vector 215 Occ=0.000000D+00 E= 1.087457D+00 MO Center= 3.0D-01, 1.5D-01, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.594430 5 C s 213 -8.250672 8 C s 242 -5.942679 9 N s 97 -5.839506 4 C s 187 -4.972734 7 C pz 430 -4.072834 16 O s 158 3.903019 6 C pz 184 3.884576 7 C s 246 -3.476707 9 N s 128 -3.229711 5 C py Vector 216 Occ=0.000000D+00 E= 1.094687D+00 MO Center= 1.4D-01, 4.0D-01, 1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.324347 5 C s 304 6.083883 11 O s 430 5.403748 16 O s 158 5.201597 6 C pz 155 -5.154156 6 C s 372 -4.924943 14 N s 248 -4.820028 9 N py 275 -4.813882 10 O s 128 -4.702246 5 C py 213 -4.402866 8 C s Vector 217 Occ=0.000000D+00 E= 1.099729D+00 MO Center= 4.6D-01, 4.5D-02, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.824820 5 C s 97 -9.659051 4 C s 275 7.387185 10 O s 242 -7.111275 9 N s 213 -6.660148 8 C s 304 -5.927850 11 O s 68 5.635658 3 C s 158 5.571358 6 C pz 248 5.593797 9 N py 133 -4.370397 5 C pz Vector 218 Occ=0.000000D+00 E= 1.110640D+00 MO Center= -2.9D-01, 4.5D-01, -8.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.596538 5 C s 430 -9.348531 16 O s 401 8.302226 15 O s 155 -6.437876 6 C s 374 6.443659 14 N py 343 -5.857530 13 O s 131 5.817867 5 C px 373 5.123682 14 N px 213 -4.675439 8 C s 43 3.498303 2 O s Vector 219 Occ=0.000000D+00 E= 1.120772D+00 MO Center= -2.8D-01, 2.8D-01, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 -6.760751 15 O s 368 6.314338 14 N s 372 5.800916 14 N s 246 -5.464576 9 N s 184 5.256584 7 C s 242 -5.249557 9 N s 99 -4.972687 4 C py 68 -4.802303 3 C s 156 3.390892 6 C px 158 3.319136 6 C pz Vector 220 Occ=0.000000D+00 E= 1.124609D+00 MO Center= 2.5D-01, -4.0D-01, -2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 9.274602 8 C s 126 7.169398 5 C s 155 -4.548286 6 C s 343 4.319883 13 O s 339 -4.265760 13 O s 158 3.725592 6 C pz 14 -3.705096 1 C s 215 3.643271 8 C py 372 3.437295 14 N s 275 -3.419988 10 O s Vector 221 Occ=0.000000D+00 E= 1.132363D+00 MO Center= 4.8D-02, 1.8D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 12.103641 9 N s 184 -9.265240 7 C s 275 -6.958741 10 O s 68 -5.135099 3 C s 162 -4.700043 6 C pz 100 -4.401690 4 C pz 242 4.204233 9 N s 158 -4.005028 6 C pz 213 3.980497 8 C s 249 3.855371 9 N pz Vector 222 Occ=0.000000D+00 E= 1.146504D+00 MO Center= -2.2D-01, -7.7D-01, -4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 21.632719 8 C s 184 -11.889730 7 C s 68 -9.752418 3 C s 215 7.652427 8 C py 401 7.595574 15 O s 275 6.998487 10 O s 70 5.694587 3 C py 248 5.518187 9 N py 155 5.068226 6 C s 71 -4.798102 3 C pz Vector 223 Occ=0.000000D+00 E= 1.149334D+00 MO Center= -1.4D-01, -5.4D-02, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 7.538176 11 O s 372 -6.696961 14 N s 430 6.294478 16 O s 248 -5.902852 9 N py 213 5.607670 8 C s 246 -5.113757 9 N s 275 -3.837332 10 O s 161 3.322498 6 C py 132 -3.300467 5 C py 184 3.104938 7 C s Vector 224 Occ=0.000000D+00 E= 1.155338D+00 MO Center= 1.4D-01, -5.6D-01, 4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.184386 7 C s 275 -7.051245 10 O s 401 7.052649 15 O s 157 6.645467 6 C py 248 -5.224656 9 N py 97 -5.033686 4 C s 304 5.043246 11 O s 430 -4.574108 16 O s 373 4.239994 14 N px 155 -3.833694 6 C s Vector 225 Occ=0.000000D+00 E= 1.160061D+00 MO Center= 1.4D-01, 7.4D-02, -1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 8.500709 14 N s 275 7.276534 10 O s 246 -5.352807 9 N s 401 -5.332779 15 O s 213 -5.231314 8 C s 339 -4.994509 13 O s 187 -4.309358 7 C pz 68 4.085547 3 C s 103 -3.895970 4 C py 157 -3.895485 6 C py Vector 226 Occ=0.000000D+00 E= 1.168161D+00 MO Center= -1.7D-01, -4.7D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.886121 5 C s 68 -12.621547 3 C s 184 12.445649 7 C s 430 -7.263971 16 O s 99 -6.776064 4 C py 374 5.075488 14 N py 246 -4.873895 9 N s 158 4.828880 6 C pz 39 4.688521 2 O s 100 -4.601452 4 C pz Vector 227 Occ=0.000000D+00 E= 1.173225D+00 MO Center= -1.0D-02, -3.8D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.770543 5 C s 372 -11.497479 14 N s 184 11.113118 7 C s 97 -8.549965 4 C s 304 8.185173 11 O s 213 -7.624285 8 C s 155 -6.205716 6 C s 401 5.831063 15 O s 248 -5.772410 9 N py 68 4.738702 3 C s Vector 228 Occ=0.000000D+00 E= 1.184483D+00 MO Center= 5.9D-02, -3.5D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.810240 7 C s 304 6.833312 11 O s 248 -5.118188 9 N py 372 -5.103861 14 N s 246 -4.983318 9 N s 213 -4.896824 8 C s 133 4.810337 5 C pz 401 4.799040 15 O s 14 4.506554 1 C s 275 -4.363999 10 O s Vector 229 Occ=0.000000D+00 E= 1.190612D+00 MO Center= -2.5D-01, 3.8D-03, -7.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -17.740566 4 C s 126 16.795047 5 C s 68 16.389411 3 C s 99 8.623720 4 C py 155 -8.072248 6 C s 401 -7.604570 15 O s 70 6.967339 3 C py 71 5.955521 3 C pz 184 5.851567 7 C s 246 -5.428486 9 N s Vector 230 Occ=0.000000D+00 E= 1.205535D+00 MO Center= -6.5D-02, 3.5D-01, -8.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.428710 5 C s 372 -8.581584 14 N s 304 -6.871512 11 O s 97 -6.190968 4 C s 155 -5.357704 6 C s 401 5.167690 15 O s 246 5.007789 9 N s 248 4.610681 9 N py 343 4.440566 13 O s 430 4.387111 16 O s Vector 231 Occ=0.000000D+00 E= 1.209763D+00 MO Center= 3.2D-01, -7.9D-02, 3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 15.763217 14 N s 97 -12.345546 4 C s 275 -9.928965 10 O s 155 -6.533284 6 C s 430 -6.488232 16 O s 248 -6.016211 9 N py 126 5.825298 5 C s 184 5.737656 7 C s 103 -5.689424 4 C py 304 5.343456 11 O s Vector 232 Occ=0.000000D+00 E= 1.217641D+00 MO Center= -3.6D-01, 3.8D-02, -4.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.269814 16 O s 401 -7.968049 15 O s 213 7.261702 8 C s 246 7.084355 9 N s 68 -6.352666 3 C s 304 -5.188701 11 O s 374 -5.060980 14 N py 397 5.044840 15 O s 70 4.820915 3 C py 426 -4.631515 16 O s Vector 233 Occ=0.000000D+00 E= 1.223986D+00 MO Center= 2.1D-01, 3.3D-01, 3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 12.465597 14 N s 97 -10.967413 4 C s 126 10.935062 5 C s 155 -9.419940 6 C s 430 -7.340061 16 O s 10 6.852972 1 C s 246 6.523932 9 N s 304 -6.472618 11 O s 70 6.147101 3 C py 248 5.692811 9 N py Vector 234 Occ=0.000000D+00 E= 1.234353D+00 MO Center= 4.3D-01, 2.6D-01, 5.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 -11.475452 10 O s 68 10.743660 3 C s 126 -9.791068 5 C s 430 8.406309 16 O s 213 -7.542544 8 C s 246 7.341355 9 N s 304 6.329486 11 O s 248 -6.250038 9 N py 372 -6.240772 14 N s 426 -6.247620 16 O s Vector 235 Occ=0.000000D+00 E= 1.242359D+00 MO Center= 1.7D-01, -1.3D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 15.512574 6 C s 246 -14.070281 9 N s 304 12.029765 11 O s 126 -8.716288 5 C s 68 -8.362369 3 C s 401 -7.358100 15 O s 186 -6.298227 7 C py 300 -6.104629 11 O s 372 5.666135 14 N s 162 5.525320 6 C pz Vector 236 Occ=0.000000D+00 E= 1.252771D+00 MO Center= -2.5D-01, 2.0D-01, -9.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.358643 5 C s 401 -10.909237 15 O s 430 9.241294 16 O s 155 -9.001043 6 C s 10 -8.083293 1 C s 133 -7.405032 5 C pz 275 7.069355 10 O s 397 6.946669 15 O s 248 6.774785 9 N py 14 -6.706342 1 C s Vector 237 Occ=0.000000D+00 E= 1.260204D+00 MO Center= -2.0D-01, -8.3D-01, -3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 -10.869606 9 N s 155 10.532193 6 C s 275 5.060957 10 O s 126 -4.806216 5 C s 300 -4.096417 11 O s 304 3.923798 11 O s 39 3.874837 2 O s 219 -3.758065 8 C py 70 3.724221 3 C py 43 3.516947 2 O s Vector 238 Occ=0.000000D+00 E= 1.267396D+00 MO Center= -4.2D-01, -9.1D-01, -5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.571664 1 C s 213 -9.455803 8 C s 14 8.068517 1 C s 430 5.778366 16 O s 97 -5.728092 4 C s 275 5.652513 10 O s 372 -5.609073 14 N s 304 -5.282828 11 O s 248 5.164998 9 N py 75 4.879357 3 C pz Vector 239 Occ=0.000000D+00 E= 1.276265D+00 MO Center= -2.0D-01, -5.2D-01, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.586801 7 C s 213 -9.885627 8 C s 39 7.205172 2 O s 43 7.175243 2 O s 401 6.529263 15 O s 10 -6.335078 1 C s 70 6.184983 3 C py 71 5.878284 3 C pz 300 5.833856 11 O s 99 5.505726 4 C py Vector 240 Occ=0.000000D+00 E= 1.286830D+00 MO Center= -3.6D-01, -5.2D-01, -4.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 7.308224 14 N s 97 5.731013 4 C s 71 -4.955941 3 C pz 126 -4.839404 5 C s 213 4.359864 8 C s 68 -4.122426 3 C s 155 3.802971 6 C s 157 -3.665846 6 C py 103 -3.638086 4 C py 69 -3.487487 3 C px Vector 241 Occ=0.000000D+00 E= 1.296705D+00 MO Center= 3.4D-01, -1.3D-02, 4.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.636385 4 C s 126 -9.120197 5 C s 129 5.780510 5 C pz 155 5.500964 6 C s 304 -5.288099 11 O s 213 4.984470 8 C s 127 4.357772 5 C px 10 -3.961896 1 C s 100 3.940352 4 C pz 98 3.894658 4 C px Vector 242 Occ=0.000000D+00 E= 1.303688D+00 MO Center= -1.1D-01, -5.8D-01, -4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 19.607959 7 C s 372 11.084851 14 N s 275 9.312867 10 O s 401 -9.017813 15 O s 157 8.156864 6 C py 213 -7.741916 8 C s 246 -7.737134 9 N s 271 -6.372077 10 O s 133 -6.320554 5 C pz 186 6.116068 7 C py Vector 243 Occ=0.000000D+00 E= 1.310972D+00 MO Center= -3.7D-01, 1.2D-01, -3.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -11.494059 5 C s 68 10.781322 3 C s 213 9.877556 8 C s 99 7.802313 4 C py 97 -6.078169 4 C s 372 5.954382 14 N s 426 5.482022 16 O s 246 5.319968 9 N s 368 -5.092510 14 N s 70 5.055985 3 C py Vector 244 Occ=0.000000D+00 E= 1.317025D+00 MO Center= 2.7D-01, -2.4D-02, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.777481 5 C s 157 -8.928126 6 C py 271 7.018783 10 O s 213 -6.201729 8 C s 244 6.086458 9 N py 275 -6.058198 10 O s 10 -5.909290 1 C s 184 -5.344697 7 C s 187 -4.889056 7 C pz 300 -4.827111 11 O s Vector 245 Occ=0.000000D+00 E= 1.333904D+00 MO Center= 4.1D-01, -4.1D-01, 4.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.633541 3 C s 126 -10.529919 5 C s 184 9.824210 7 C s 157 9.297544 6 C py 213 -8.672107 8 C s 186 7.431346 7 C py 155 -5.636865 6 C s 97 5.217635 4 C s 128 4.844407 5 C py 215 -3.989323 8 C py Vector 246 Occ=0.000000D+00 E= 1.338049D+00 MO Center= 1.6D-02, 1.7D-01, -1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 9.653464 6 C py 184 7.528501 7 C s 186 5.593375 7 C py 155 -4.664608 6 C s 244 -4.324822 9 N py 10 4.273343 1 C s 97 -4.228109 4 C s 271 -4.083689 10 O s 129 -3.849635 5 C pz 343 3.840921 13 O s Vector 247 Occ=0.000000D+00 E= 1.345767D+00 MO Center= -2.8D-01, -5.0D-01, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -7.021033 3 C s 14 6.630001 1 C s 275 -6.244501 10 O s 75 5.007864 3 C pz 248 -4.714264 9 N py 300 -4.708801 11 O s 99 4.651128 4 C py 43 4.323423 2 O s 271 4.339617 10 O s 155 -3.938442 6 C s Vector 248 Occ=0.000000D+00 E= 1.353337D+00 MO Center= -3.4D-01, -8.2D-01, -5.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.551530 3 C s 10 10.932701 1 C s 39 -9.722141 2 O s 97 -7.141581 4 C s 43 -6.901148 2 O s 99 5.445533 4 C py 246 -5.310722 9 N s 213 -5.062929 8 C s 70 4.916319 3 C py 304 4.882001 11 O s Vector 249 Occ=0.000000D+00 E= 1.363167D+00 MO Center= -1.6D-01, -7.1D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.582142 5 C s 213 -9.641302 8 C s 68 -9.133796 3 C s 10 -7.890156 1 C s 155 6.644033 6 C s 187 -5.584344 7 C pz 216 -4.804009 8 C pz 186 -4.629597 7 C py 242 -4.527083 9 N s 99 -4.464982 4 C py Vector 250 Occ=0.000000D+00 E= 1.370503D+00 MO Center= 1.7D-01, -7.6D-01, -8.4D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.159861 4 C s 68 -5.800790 3 C s 155 5.795976 6 C s 126 -3.855529 5 C s 372 -3.790996 14 N s 219 3.532612 8 C py 127 3.420794 5 C px 10 2.899877 1 C s 213 -2.884151 8 C s 129 2.792924 5 C pz Vector 251 Occ=0.000000D+00 E= 1.381676D+00 MO Center= -5.6D-01, -1.6D+00, -1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.628184 5 C s 68 -9.493588 3 C s 10 -6.606469 1 C s 39 6.363666 2 O s 184 -5.162695 7 C s 14 -4.563415 1 C s 43 4.545447 2 O s 246 4.252984 9 N s 100 -4.180076 4 C pz 157 -3.505403 6 C py Vector 252 Occ=0.000000D+00 E= 1.392845D+00 MO Center= -2.9D-01, -4.4D-01, -6.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.645254 3 C s 97 9.109026 4 C s 372 -8.116503 14 N s 213 -7.738163 8 C s 155 -7.435510 6 C s 99 7.217229 4 C py 401 5.885137 15 O s 129 4.881088 5 C pz 397 -4.316206 15 O s 184 4.255850 7 C s Vector 253 Occ=0.000000D+00 E= 1.396476D+00 MO Center= -4.6D-01, -1.5D+00, -8.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.893559 3 C s 213 -7.595767 8 C s 155 7.402468 6 C s 99 4.279007 4 C py 372 -3.976468 14 N s 246 -3.498703 9 N s 215 -2.947525 8 C py 97 -2.850850 4 C s 71 2.820672 3 C pz 11 -2.757301 1 C px Vector 254 Occ=0.000000D+00 E= 1.399471D+00 MO Center= 1.4D-01, -5.4D-01, 6.2D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 20.031408 6 C s 68 17.508060 3 C s 97 -16.275745 4 C s 184 -13.572331 7 C s 246 -6.288399 9 N s 158 -5.852553 6 C pz 99 5.780099 4 C py 151 -5.091255 6 C s 372 5.035320 14 N s 70 4.784537 3 C py Vector 255 Occ=0.000000D+00 E= 1.405276D+00 MO Center= 8.3D-02, -5.5D-01, -7.2D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 21.666067 7 C s 97 -15.710117 4 C s 68 13.080890 3 C s 155 -11.202215 6 C s 70 10.022285 3 C py 126 9.529483 5 C s 213 -8.650117 8 C s 216 -6.268672 8 C pz 99 6.098213 4 C py 187 -4.334732 7 C pz Vector 256 Occ=0.000000D+00 E= 1.418511D+00 MO Center= 3.5D-02, -8.2D-01, 1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -12.658158 4 C s 68 12.085351 3 C s 155 10.175303 6 C s 126 -9.211352 5 C s 10 -5.475025 1 C s 14 -4.931980 1 C s 372 4.761697 14 N s 304 -3.986717 11 O s 70 3.914652 3 C py 99 3.790928 4 C py Vector 257 Occ=0.000000D+00 E= 1.431250D+00 MO Center= -5.2D-01, -1.0D-01, -8.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -14.336895 4 C s 68 13.938068 3 C s 70 9.891517 3 C py 99 9.125350 4 C py 368 -7.290829 14 N s 155 7.081562 6 C s 216 -5.388299 8 C pz 10 -5.338141 1 C s 39 4.369866 2 O s 246 -3.915161 9 N s Vector 258 Occ=0.000000D+00 E= 1.434271D+00 MO Center= -2.5D-01, -4.3D-01, -3.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 10.522855 3 C py 99 9.547114 4 C py 213 7.697647 8 C s 126 -6.293768 5 C s 372 -5.923112 14 N s 129 5.665696 5 C pz 157 -5.266811 6 C py 216 -4.882393 8 C pz 155 -4.749917 6 C s 401 4.154436 15 O s Vector 259 Occ=0.000000D+00 E= 1.443452D+00 MO Center= -3.1D-01, -1.0D+00, -5.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 23.306790 3 C s 155 -14.182109 6 C s 97 -11.698974 4 C s 213 -11.694772 8 C s 71 6.615493 3 C pz 215 -6.583465 8 C py 69 5.272733 3 C px 186 5.148660 7 C py 64 -4.437087 3 C s 216 4.394639 8 C pz Vector 260 Occ=0.000000D+00 E= 1.465176D+00 MO Center= 6.0D-02, -6.2D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 16.937838 8 C s 126 -12.408561 5 C s 155 8.573172 6 C s 184 -8.155158 7 C s 187 5.342461 7 C pz 39 -5.184980 2 O s 68 -4.576134 3 C s 97 4.026421 4 C s 216 3.880232 8 C pz 368 -3.888722 14 N s Vector 261 Occ=0.000000D+00 E= 1.492148D+00 MO Center= -8.8D-01, -1.2D+00, -1.3D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 19.199400 8 C s 10 -17.230667 1 C s 184 -14.476901 7 C s 68 -12.396941 3 C s 126 -12.354437 5 C s 155 8.887845 6 C s 368 5.210146 14 N s 97 5.181154 4 C s 6 4.980664 1 C s 215 4.515217 8 C py Vector 262 Occ=0.000000D+00 E= 1.493213D+00 MO Center= -6.5D-02, -1.1D+00, -7.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 17.300854 1 C s 126 -13.226447 5 C s 213 10.391162 8 C s 155 7.281499 6 C s 43 -5.347641 2 O s 6 -4.639604 1 C s 184 -4.467046 7 C s 97 4.291649 4 C s 39 -3.891375 2 O s 128 3.565256 5 C py Vector 263 Occ=0.000000D+00 E= 1.497919D+00 MO Center= -1.7D-01, -8.1D-01, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 12.348239 1 C s 97 -8.588345 4 C s 213 4.374545 8 C s 43 -4.120312 2 O s 242 -3.847715 9 N s 155 3.798068 6 C s 184 -3.751217 7 C s 372 3.742712 14 N s 68 3.392026 3 C s 368 3.156078 14 N s Vector 264 Occ=0.000000D+00 E= 1.515606D+00 MO Center= -2.8D-01, -4.7D-01, -6.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 6.920634 8 C s 155 5.456886 6 C s 184 -5.284942 7 C s 246 -5.192779 9 N s 242 -3.452106 9 N s 70 3.238414 3 C py 190 3.010952 7 C py 478 2.578816 20 H s 219 -2.562939 8 C py 275 2.453484 10 O s Vector 265 Occ=0.000000D+00 E= 1.529032D+00 MO Center= 1.7D-01, 4.9D-01, 6.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -13.710072 8 C s 184 12.520943 7 C s 68 9.720770 3 C s 97 -9.514939 4 C s 126 -6.018669 5 C s 128 -5.009303 5 C py 10 4.883205 1 C s 187 -4.850404 7 C pz 155 -4.753841 6 C s 322 4.486202 12 H s Vector 266 Occ=0.000000D+00 E= 1.529561D+00 MO Center= -3.4D-01, -9.0D-01, -7.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 12.760923 8 C s 10 10.151431 1 C s 68 -7.921505 3 C s 184 -6.841428 7 C s 71 -6.788408 3 C pz 43 -6.539721 2 O s 39 -5.904552 2 O s 69 -5.037867 3 C px 6 -4.979057 1 C s 215 4.536186 8 C py Vector 267 Occ=0.000000D+00 E= 1.556327D+00 MO Center= 5.3D-01, -1.2D+00, 4.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 13.234352 1 C s 68 10.270797 3 C s 97 -10.144262 4 C s 126 9.677063 5 C s 6 -5.521197 1 C s 43 -5.502566 2 O s 242 4.636090 9 N s 219 -4.347769 8 C py 488 -4.004832 21 H s 29 -3.798211 1 C dzz Vector 268 Occ=0.000000D+00 E= 1.559199D+00 MO Center= 2.0D-01, -4.2D-02, 3.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.714896 5 C s 184 -8.322527 7 C s 213 6.819549 8 C s 68 -6.556364 3 C s 219 -5.841040 8 C py 368 -5.795621 14 N s 98 -4.677654 4 C px 100 -4.654467 4 C pz 97 4.530282 4 C s 430 -4.438388 16 O s Vector 269 Occ=0.000000D+00 E= 1.566277D+00 MO Center= 2.8D-01, -9.8D-01, 4.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.739260 5 C s 10 6.681479 1 C s 184 6.166928 7 C s 68 6.001873 3 C s 43 -4.932159 2 O s 213 -4.333389 8 C s 242 -4.012889 9 N s 368 -3.785338 14 N s 190 -3.294480 7 C py 478 -3.272093 20 H s Vector 270 Occ=0.000000D+00 E= 1.591695D+00 MO Center= -1.3D-01, -2.5D-01, -4.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.809029 8 C s 184 -6.747472 7 C s 71 -5.677581 3 C pz 216 5.375490 8 C pz 39 -5.274722 2 O s 187 5.179590 7 C pz 157 4.934534 6 C py 368 4.410216 14 N s 129 -4.275439 5 C pz 99 -4.243529 4 C py Vector 271 Occ=0.000000D+00 E= 1.600461D+00 MO Center= -2.8D-01, 5.2D-01, -3.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.214349 5 C s 68 -5.499175 3 C s 372 -4.089433 14 N s 10 -3.958902 1 C s 242 -3.775263 9 N s 122 -3.587455 5 C s 158 3.573960 6 C pz 246 -3.269492 9 N s 145 -3.109313 5 C dzz 143 -2.954736 5 C dyy Vector 272 Occ=0.000000D+00 E= 1.616422D+00 MO Center= 1.4D-01, -2.4D-01, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.286271 3 C s 10 8.642734 1 C s 97 -7.923226 4 C s 6 -5.276388 1 C s 99 5.084204 4 C py 155 -3.893732 6 C s 43 -3.566283 2 O s 29 -3.464871 1 C dzz 24 -3.342327 1 C dxx 70 3.052942 3 C py Vector 273 Occ=0.000000D+00 E= 1.634126D+00 MO Center= 7.4D-01, 4.9D-01, 1.1D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.621462 5 C s 155 -7.902525 6 C s 213 -7.794562 8 C s 184 6.948227 7 C s 97 -5.952886 4 C s 100 -4.898922 4 C pz 39 3.995214 2 O s 71 3.860497 3 C pz 69 3.364787 3 C px 215 -3.327721 8 C py Vector 274 Occ=0.000000D+00 E= 1.657605D+00 MO Center= -9.8D-02, -3.9D-01, -6.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.888357 5 C s 10 -8.444727 1 C s 68 -6.669762 3 C s 6 5.833927 1 C s 71 -4.824229 3 C pz 70 -4.673736 3 C py 97 4.658943 4 C s 39 -4.281394 2 O s 29 4.029494 1 C dzz 24 3.882880 1 C dxx Vector 275 Occ=0.000000D+00 E= 1.674345D+00 MO Center= -2.2D-01, 5.3D-01, -4.4D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.483850 3 C s 99 8.069884 4 C py 155 5.459178 6 C s 97 -5.307207 4 C s 10 5.242385 1 C s 368 -4.784345 14 N s 71 4.613966 3 C pz 126 -4.224426 5 C s 371 -3.777863 14 N pz 70 3.451797 3 C py Vector 276 Occ=0.000000D+00 E= 1.686965D+00 MO Center= 4.9D-01, 2.0D-01, 8.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -7.722289 5 C s 97 7.508390 4 C s 158 -6.647030 6 C pz 10 -6.511168 1 C s 68 -6.425662 3 C s 70 -6.082014 3 C py 242 4.702814 9 N s 245 -4.271214 9 N pz 157 3.945006 6 C py 6 3.743976 1 C s Vector 277 Occ=0.000000D+00 E= 1.720394D+00 MO Center= 2.1D-01, 3.8D-01, 4.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.848284 5 C s 242 -8.128160 9 N s 158 5.986590 6 C pz 213 -5.365334 8 C s 368 -4.684636 14 N s 245 3.796981 9 N pz 100 -3.438623 4 C pz 98 -3.401386 4 C px 184 3.210203 7 C s 219 3.036948 8 C py Vector 278 Occ=0.000000D+00 E= 1.726242D+00 MO Center= -2.9D-01, -8.5D-01, -6.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 9.922022 8 C s 126 8.627469 5 C s 184 -7.871016 7 C s 68 -7.009423 3 C s 10 5.885620 1 C s 215 4.503521 8 C py 43 -3.698595 2 O s 99 -3.580750 4 C py 71 -3.539911 3 C pz 6 -3.404490 1 C s Vector 279 Occ=0.000000D+00 E= 1.750408D+00 MO Center= -6.7D-01, 6.7D-01, -6.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 10.707274 14 N s 370 -7.759116 14 N py 100 7.512058 4 C pz 98 7.226041 4 C px 68 -4.744287 3 C s 99 -4.760914 4 C py 158 4.764409 6 C pz 71 -4.400761 3 C pz 242 -3.626853 9 N s 69 -3.533682 3 C px Vector 280 Occ=0.000000D+00 E= 1.762391D+00 MO Center= 2.2D-01, 1.3D-01, 3.4D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.793038 8 C s 97 6.542652 4 C s 68 -5.072786 3 C s 39 -4.724559 2 O s 126 -4.722233 5 C s 184 -4.257391 7 C s 71 -3.925781 3 C pz 187 3.399516 7 C pz 368 3.406489 14 N s 10 3.150712 1 C s Vector 281 Occ=0.000000D+00 E= 1.805766D+00 MO Center= -1.0D-01, 8.0D-01, -1.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 8.163607 4 C py 129 6.185712 5 C pz 68 5.838237 3 C s 127 5.471780 5 C px 372 -5.176486 14 N s 70 5.083348 3 C py 100 4.405147 4 C pz 155 -3.714837 6 C s 98 3.449266 4 C px 157 -3.111664 6 C py Vector 282 Occ=0.000000D+00 E= 1.814314D+00 MO Center= 5.3D-01, 2.5D-01, 1.1D+00, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.914208 5 C s 157 -6.301171 6 C py 184 -4.964181 7 C s 242 4.377313 9 N s 155 -3.515501 6 C s 122 -3.059139 5 C s 244 3.035651 9 N py 368 3.020625 14 N s 143 -2.564746 5 C dyy 300 -2.562178 11 O s Vector 283 Occ=0.000000D+00 E= 1.819657D+00 MO Center= 4.8D-01, 7.1D-01, 1.1D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.207328 7 C s 157 8.048198 6 C py 213 -6.424060 8 C s 244 -5.918796 9 N py 155 -5.498722 6 C s 186 4.407229 7 C py 126 4.313539 5 C s 271 -4.312339 10 O s 70 -3.567700 3 C py 242 3.384540 9 N s Vector 284 Occ=0.000000D+00 E= 1.831798D+00 MO Center= -2.4D-01, 1.1D+00, -9.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.288611 3 C s 126 -11.103523 5 C s 242 10.944878 9 N s 99 8.264238 4 C py 158 -8.056345 6 C pz 368 -7.229989 14 N s 157 5.245516 6 C py 369 -4.748331 14 N px 128 4.691226 5 C py 97 -4.151997 4 C s Vector 285 Occ=0.000000D+00 E= 1.860073D+00 MO Center= 2.8D-01, 4.1D-01, 5.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 10.850112 9 N s 368 10.598398 14 N s 68 -7.274990 3 C s 99 -5.985001 4 C py 372 -5.968908 14 N s 246 -4.231810 9 N s 126 4.071233 5 C s 157 -3.668403 6 C py 10 -3.059598 1 C s 172 -2.979680 6 C dyy Vector 286 Occ=0.000000D+00 E= 1.879554D+00 MO Center= -9.5D-02, 8.2D-01, 1.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 17.527107 14 N s 242 -13.313210 9 N s 99 -8.159159 4 C py 129 -7.547730 5 C pz 157 6.991412 6 C py 155 6.265227 6 C s 97 -5.803894 4 C s 68 -4.238522 3 C s 372 -4.088964 14 N s 128 4.018406 5 C py Vector 287 Occ=0.000000D+00 E= 1.883285D+00 MO Center= -3.8D-01, 3.4D-02, -6.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.930661 2 O s 85 3.652389 3 C dyy 368 3.536706 14 N s 127 -3.443925 5 C px 372 -3.329355 14 N s 155 3.049932 6 C s 64 2.787241 3 C s 122 2.543704 5 C s 97 -2.461978 4 C s 209 -2.433372 8 C s Vector 288 Occ=0.000000D+00 E= 1.901302D+00 MO Center= 1.9D-01, -5.7D-01, 3.7D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.405256 7 C s 372 -4.658920 14 N s 213 -4.526906 8 C s 368 4.456206 14 N s 126 4.165256 5 C s 158 3.866731 6 C pz 155 -3.473774 6 C s 242 -3.322053 9 N s 216 -2.462151 8 C pz 200 2.364564 7 C dxz Vector 289 Occ=0.000000D+00 E= 1.915420D+00 MO Center= -6.3D-01, -7.7D-01, -9.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.233458 7 C s 213 -4.159466 8 C s 242 -2.709467 9 N s 127 -2.108144 5 C px 157 1.846020 6 C py 97 -1.782659 4 C s 187 -1.753112 7 C pz 158 1.650635 6 C pz 10 1.586960 1 C s 215 -1.574316 8 C py Vector 290 Occ=0.000000D+00 E= 1.957550D+00 MO Center= 7.2D-01, -2.3D-01, 6.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 7.205860 6 C py 184 5.435629 7 C s 186 4.216900 7 C py 173 2.642801 6 C dyz 245 2.436505 9 N pz 129 -2.334432 5 C pz 244 -2.077309 9 N py 231 -1.895211 8 C dyz 187 1.795158 7 C pz 126 -1.772543 5 C s Vector 291 Occ=0.000000D+00 E= 1.970855D+00 MO Center= 1.5D-01, -4.7D-01, -8.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -4.416369 9 N s 99 4.281183 4 C py 70 3.730219 3 C py 100 3.499577 4 C pz 201 2.750833 7 C dyy 228 2.567804 8 C dxy 184 2.503479 7 C s 231 2.459215 8 C dyz 98 2.445854 4 C px 127 2.203255 5 C px Vector 292 Occ=0.000000D+00 E= 1.989986D+00 MO Center= -4.9D-01, -6.0D-01, -7.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.707493 7 C s 213 -3.987721 8 C s 242 3.030443 9 N s 202 2.819984 7 C dyz 368 2.626393 14 N s 126 -2.569431 5 C s 155 -2.313530 6 C s 172 -2.285294 6 C dyy 231 2.283787 8 C dyz 39 2.255541 2 O s Vector 293 Occ=0.000000D+00 E= 2.011332D+00 MO Center= 1.1D+00, 4.0D-01, 1.9D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -4.349442 7 C s 126 4.024706 5 C s 157 -2.825427 6 C py 202 -2.665170 7 C dyz 155 2.585287 6 C s 97 -2.248622 4 C s 186 -1.973403 7 C py 174 -1.854921 6 C dzz 477 -1.849048 20 H s 368 -1.740931 14 N s Vector 294 Occ=0.000000D+00 E= 2.060931D+00 MO Center= 1.2D-01, 4.8D-01, -2.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.957675 5 C s 129 -2.578117 5 C pz 100 -2.484738 4 C pz 230 -2.401612 8 C dyy 487 2.333331 21 H s 68 -2.245899 3 C s 98 -2.138010 4 C px 339 -2.124057 13 O s 143 -2.083972 5 C dyy 209 -2.046748 8 C s Vector 295 Occ=0.000000D+00 E= 2.087566D+00 MO Center= 9.3D-02, 9.4D-01, -5.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.545917 7 C s 129 -2.319610 5 C pz 213 -2.139173 8 C s 127 -1.913021 5 C px 97 -1.880104 4 C s 155 -1.864840 6 C s 126 1.851814 5 C s 368 1.854446 14 N s 372 -1.859458 14 N s 242 -1.813958 9 N s Vector 296 Occ=0.000000D+00 E= 2.117131D+00 MO Center= 1.6D-01, 1.0D+00, 4.8D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -4.812887 13 O s 68 4.682594 3 C s 242 4.030309 9 N s 70 3.301324 3 C py 487 -3.154209 21 H s 230 3.132358 8 C dyy 99 2.966796 4 C py 97 -2.782060 4 C s 128 2.541737 5 C py 129 -2.475313 5 C pz Vector 297 Occ=0.000000D+00 E= 2.120738D+00 MO Center= 2.2D-01, -2.9D-01, 3.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 477 4.991812 20 H s 242 -4.531492 9 N s 155 -3.843364 6 C s 180 -3.690357 7 C s 202 3.611869 7 C dyz 201 -3.393862 7 C dyy 246 3.106416 9 N s 115 2.693528 4 C dyz 174 2.665726 6 C dzz 199 2.565729 7 C dxy Vector 298 Occ=0.000000D+00 E= 2.146283D+00 MO Center= 6.5D-01, 5.0D-01, 7.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.412311 5 C s 368 -4.606913 14 N s 97 -4.051973 4 C s 242 -3.912762 9 N s 98 -3.838184 4 C px 100 -3.437285 4 C pz 230 -3.369570 8 C dyy 158 3.326563 6 C pz 71 3.293052 3 C pz 487 3.253658 21 H s Vector 299 Occ=0.000000D+00 E= 2.169375D+00 MO Center= -3.0D-01, 3.7D-01, -8.9D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 10.122490 14 N s 230 6.222635 8 C dyy 487 -5.839206 21 H s 477 5.335868 20 H s 209 4.379295 8 C s 180 -4.009002 7 C s 202 3.988168 7 C dyz 184 3.916783 7 C s 99 -3.805136 4 C py 242 3.578195 9 N s Vector 300 Occ=0.000000D+00 E= 2.204983D+00 MO Center= -9.6D-01, -5.8D-01, -1.4D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.308358 2 O s 368 -8.578294 14 N s 10 -5.467719 1 C s 126 4.255985 5 C s 14 -4.153293 1 C s 372 3.147411 14 N s 85 -2.768187 3 C dyy 487 -2.520346 21 H s 230 2.480915 8 C dyy 12 -2.408192 1 C py Vector 301 Occ=0.000000D+00 E= 2.215976D+00 MO Center= 3.6D-01, 2.5D-01, 8.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.101788 9 N s 39 -3.269919 2 O s 259 -2.758934 9 N dyy 261 -2.746241 9 N dzz 477 2.568244 20 H s 246 2.402623 9 N s 238 -2.362866 9 N s 10 2.323181 1 C s 174 2.282721 6 C dzz 275 -2.185914 10 O s Vector 302 Occ=0.000000D+00 E= 2.243490D+00 MO Center= 6.4D-01, 7.6D-01, 7.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.781831 9 N s 339 3.662016 13 O s 97 -3.179553 4 C s 68 2.077488 3 C s 261 -1.874857 9 N dzz 340 -1.870599 13 O px 259 -1.827205 9 N dyy 238 -1.710912 9 N s 368 -1.714333 14 N s 497 -1.709950 22 H s Vector 303 Occ=0.000000D+00 E= 2.252474D+00 MO Center= 2.7D-01, 1.1D+00, -2.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.279797 5 C s 339 6.968719 13 O s 155 -5.409257 6 C s 128 -4.029252 5 C py 97 -3.973784 4 C s 127 -3.402883 5 C px 184 3.418859 7 C s 213 -3.310426 8 C s 340 -3.023869 13 O px 242 -2.889395 9 N s Vector 304 Occ=0.000000D+00 E= 2.329239D+00 MO Center= 7.9D-01, 8.9D-01, -3.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 497 6.489312 22 H s 155 -4.865919 6 C s 339 -4.635027 13 O s 129 4.396653 5 C pz 343 3.903615 13 O s 368 -3.778004 14 N s 341 -3.492709 13 O py 157 -3.456851 6 C py 97 3.373879 4 C s 68 2.864215 3 C s Vector 305 Occ=0.000000D+00 E= 2.359720D+00 MO Center= -6.2D-02, -2.1D-01, -2.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.549720 2 O s 126 -5.433682 5 C s 68 -4.559343 3 C s 202 -3.930873 7 C dyz 85 -3.775939 3 C dyy 129 3.720053 5 C pz 242 3.705525 9 N s 184 -3.632595 7 C s 186 -3.284764 7 C py 487 3.163973 21 H s Vector 306 Occ=0.000000D+00 E= 2.386675D+00 MO Center= -4.3D-01, 1.4D-01, -6.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.137816 5 C s 97 -3.249706 4 C s 242 -3.191009 9 N s 71 3.026100 3 C pz 10 2.992709 1 C s 368 -2.869563 14 N s 39 2.554911 2 O s 213 -2.481296 8 C s 173 2.263938 6 C dyz 497 2.224103 22 H s Vector 307 Occ=0.000000D+00 E= 2.421807D+00 MO Center= 4.3D-01, -5.3D-01, 9.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.391192 10 O s 39 5.262345 2 O s 242 -4.524547 9 N s 213 -4.428988 8 C s 230 4.127649 8 C dyy 246 3.746812 9 N s 84 -3.688616 3 C dxz 368 -3.656575 14 N s 487 -3.600946 21 H s 426 3.221143 16 O s Vector 308 Occ=0.000000D+00 E= 2.434726D+00 MO Center= -1.2D+00, 6.8D-01, -1.0D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.086831 15 O s 68 -6.849785 3 C s 99 -4.861092 4 C py 369 4.816286 14 N px 39 -4.523215 2 O s 213 4.340694 8 C s 371 4.060957 14 N pz 71 -3.860985 3 C pz 300 3.447671 11 O s 398 3.382753 15 O px Vector 309 Occ=0.000000D+00 E= 2.439052D+00 MO Center= -4.2D-01, 1.4D+00, -1.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.443463 16 O s 368 -5.877822 14 N s 242 5.009513 9 N s 372 4.815793 14 N s 246 -4.092793 9 N s 300 -3.989394 11 O s 370 -3.760151 14 N py 428 -3.714722 16 O py 271 -3.525994 10 O s 397 3.375531 15 O s Vector 310 Occ=0.000000D+00 E= 2.459701D+00 MO Center= -5.2D-01, 7.0D-01, -5.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.626462 5 C s 426 -6.045672 16 O s 370 5.232324 14 N py 300 -4.695157 11 O s 155 -4.201400 6 C s 213 -4.178964 8 C s 39 4.094632 2 O s 397 4.111814 15 O s 100 -3.620563 4 C pz 230 3.443991 8 C dyy Vector 311 Occ=0.000000D+00 E= 2.475630D+00 MO Center= 1.2D+00, 1.4D-01, 2.3D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 -8.707129 9 N py 157 8.227910 6 C py 271 -7.740662 10 O s 300 7.688434 11 O s 184 7.105071 7 C s 213 -4.946805 8 C s 68 4.220631 3 C s 302 -3.854340 11 O py 186 3.818307 7 C py 304 3.264164 11 O s Vector 312 Occ=0.000000D+00 E= 2.520745D+00 MO Center= -7.4D-02, 3.5D-02, 7.4D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.457733 5 C s 372 5.261224 14 N s 202 -4.779720 7 C dyz 173 -4.613455 6 C dyz 477 -4.320592 20 H s 68 -3.487760 3 C s 99 -3.364177 4 C py 487 3.035928 21 H s 199 -2.872702 7 C dxy 430 -2.884341 16 O s Vector 313 Occ=0.000000D+00 E= 2.547342D+00 MO Center= -1.1D+00, -2.5D+00, -1.9D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.166270 3 C s 457 2.732686 18 H s 467 -2.672359 19 H s 99 2.274685 4 C py 397 -2.008138 15 O s 11 1.807864 1 C px 426 1.735598 16 O s 370 -1.611005 14 N py 97 -1.599218 4 C s 102 -1.431148 4 C px Vector 314 Occ=0.000000D+00 E= 2.587717D+00 MO Center= -2.3D-01, 8.1D-04, -1.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.610482 5 C s 155 -4.415761 6 C s 372 -3.864749 14 N s 487 3.814635 21 H s 157 -3.576193 6 C py 86 3.482557 3 C dyz 230 -3.279862 8 C dyy 129 3.071702 5 C pz 122 -2.991276 5 C s 99 2.970545 4 C py Vector 315 Occ=0.000000D+00 E= 2.600399D+00 MO Center= 8.7D-01, 1.3D-01, 1.7D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 5.489127 9 N s 202 3.127067 7 C dyz 173 3.019785 6 C dyz 304 -2.884073 11 O s 242 2.683252 9 N s 122 2.287199 5 C s 372 2.240994 14 N s 172 -2.094780 6 C dyy 275 -2.082717 10 O s 487 -2.032174 21 H s Vector 316 Occ=0.000000D+00 E= 2.628041D+00 MO Center= -5.7D-01, 8.3D-01, -3.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 5.908055 14 N s 372 5.178361 14 N s 242 -3.950652 9 N s 97 -3.537179 4 C s 246 -3.099661 9 N s 39 -3.073438 2 O s 114 -2.838148 4 C dyy 430 -2.738973 16 O s 129 -2.709953 5 C pz 213 2.611488 8 C s Vector 317 Occ=0.000000D+00 E= 2.683346D+00 MO Center= 6.5D-01, 6.4D-01, 4.0D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.775960 5 C s 155 -4.861836 6 C s 213 -4.261659 8 C s 157 -3.041414 6 C py 158 3.007257 6 C pz 39 2.680664 2 O s 133 -2.599086 5 C pz 343 -2.477860 13 O s 128 -2.454671 5 C py 114 2.409880 4 C dyy Vector 318 Occ=0.000000D+00 E= 2.732312D+00 MO Center= 6.1D-01, -2.5D-01, 2.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -3.537914 5 C s 68 3.294420 3 C s 157 2.696873 6 C py 129 -2.253637 5 C pz 155 2.063582 6 C s 133 2.048323 5 C pz 97 -1.924474 4 C s 497 -1.919479 22 H s 244 -1.772522 9 N py 368 -1.717830 14 N s Vector 319 Occ=0.000000D+00 E= 2.798139D+00 MO Center= 9.5D-02, -4.9D-01, 1.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -3.629441 8 C s 184 3.567156 7 C s 126 2.578059 5 C s 215 -2.350403 8 C py 155 -2.329499 6 C s 186 2.097951 7 C py 114 -1.978818 4 C dyy 246 1.717616 9 N s 68 1.623050 3 C s 172 -1.490402 6 C dyy Vector 320 Occ=0.000000D+00 E= 2.812982D+00 MO Center= -4.5D-01, -1.9D+00, -9.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 447 3.499863 17 H s 126 3.393849 5 C s 158 2.966883 6 C pz 477 2.770195 20 H s 242 -2.688707 9 N s 68 -2.390875 3 C s 155 -2.353583 6 C s 368 -2.163488 14 N s 13 1.959617 1 C pz 246 1.727403 9 N s Vector 321 Occ=0.000000D+00 E= 2.829289D+00 MO Center= -2.8D-01, -1.5D+00, -7.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.830017 3 C s 97 -3.018029 4 C s 126 2.886974 5 C s 213 -2.777361 8 C s 184 2.579652 7 C s 447 -2.523064 17 H s 70 1.628618 3 C py 99 1.552187 4 C py 215 -1.488879 8 C py 216 -1.412622 8 C pz Vector 322 Occ=0.000000D+00 E= 2.873865D+00 MO Center= -1.9D-01, -7.1D-01, -3.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -3.040539 7 C s 39 2.771335 2 O s 447 2.553086 17 H s 97 -2.253048 4 C s 71 2.173779 3 C pz 99 2.051612 4 C py 242 1.988777 9 N s 6 -1.925701 1 C s 487 -1.821681 21 H s 275 1.781624 10 O s Vector 323 Occ=0.000000D+00 E= 2.889397D+00 MO Center= -2.8D-01, -1.6D+00, -6.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 447 3.385914 17 H s 97 -3.368425 4 C s 70 3.294828 3 C py 71 3.149860 3 C pz 215 -3.124668 8 C py 487 -3.095170 21 H s 68 2.984112 3 C s 43 2.850560 2 O s 14 2.786908 1 C s 213 -2.737399 8 C s Vector 324 Occ=0.000000D+00 E= 2.932951D+00 MO Center= -6.8D-03, -6.2D-01, -8.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.083936 7 C s 133 -2.583284 5 C pz 126 -2.473045 5 C s 43 -2.154356 2 O s 104 2.098773 4 C pz 401 -1.843585 15 O s 70 -1.820128 3 C py 477 1.793289 20 H s 75 -1.757681 3 C pz 248 1.715144 9 N py Vector 325 Occ=0.000000D+00 E= 2.983063D+00 MO Center= -1.7D-01, -1.0D+00, -4.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.043958 2 O s 68 3.690610 3 C s 43 -2.147022 2 O s 10 2.123244 1 C s 97 -1.960834 4 C s 213 -1.717640 8 C s 368 -1.617418 14 N s 69 1.593102 3 C px 99 1.573327 4 C py 155 -1.534748 6 C s Vector 326 Occ=0.000000D+00 E= 3.003541D+00 MO Center= -8.6D-01, -1.3D+00, -1.4D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.244971 2 O s 68 7.203302 3 C s 43 -3.892672 2 O s 99 3.569431 4 C py 372 3.578738 14 N s 213 -3.370964 8 C s 71 3.182822 3 C pz 70 3.059457 3 C py 75 -2.763684 3 C pz 368 -2.776497 14 N s Vector 327 Occ=0.000000D+00 E= 3.028088D+00 MO Center= 1.1D-01, -6.5D-01, 6.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -6.977085 8 C s 184 6.862921 7 C s 155 -5.587197 6 C s 275 -3.407076 10 O s 372 -3.126120 14 N s 126 -3.068525 5 C s 187 -3.030196 7 C pz 339 2.848066 13 O s 180 -2.713337 7 C s 215 -2.680155 8 C py Vector 328 Occ=0.000000D+00 E= 3.061205D+00 MO Center= -9.9D-01, -2.4D+00, -1.9D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.019850 5 C s 68 2.095347 3 C s 213 -2.082340 8 C s 97 -2.052586 4 C s 457 1.833410 18 H s 184 1.726055 7 C s 467 -1.595482 19 H s 155 -1.538785 6 C s 71 1.343356 3 C pz 99 1.281104 4 C py Vector 329 Occ=0.000000D+00 E= 3.078445D+00 MO Center= -6.0D-01, -7.0D-01, -8.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.808257 5 C s 184 5.871059 7 C s 213 -5.586127 8 C s 97 -5.085921 4 C s 372 -4.341864 14 N s 426 -4.062323 16 O s 430 3.573776 16 O s 155 -2.829450 6 C s 321 -2.840655 12 H s 39 2.772043 2 O s Vector 330 Occ=0.000000D+00 E= 3.097879D+00 MO Center= -7.9D-01, -1.5D+00, -1.4D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.159239 5 C s 39 6.718349 2 O s 372 -6.513574 14 N s 14 4.511626 1 C s 213 -4.396954 8 C s 97 -3.812031 4 C s 71 3.542681 3 C pz 401 3.479804 15 O s 467 3.346992 19 H s 430 3.271005 16 O s Vector 331 Occ=0.000000D+00 E= 3.104340D+00 MO Center= 3.7D-02, -4.7D-01, -1.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 5.247687 9 N s 304 -3.232031 11 O s 339 3.147086 13 O s 426 3.125544 16 O s 343 -3.005383 13 O s 300 2.619900 11 O s 275 -2.538744 10 O s 321 2.321909 12 H s 430 -2.232598 16 O s 271 2.212290 10 O s Vector 332 Occ=0.000000D+00 E= 3.117588D+00 MO Center= 1.9D-01, -4.4D-02, 3.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -6.104572 8 C s 401 -6.123000 15 O s 68 5.849664 3 C s 184 5.805383 7 C s 304 5.718672 11 O s 155 -5.674183 6 C s 126 4.966802 5 C s 246 -4.933594 9 N s 97 -4.485913 4 C s 215 -4.083823 8 C py Vector 333 Occ=0.000000D+00 E= 3.155350D+00 MO Center= -3.5D-02, 1.5D-01, 3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 -7.963209 15 O s 246 7.877475 9 N s 397 5.973895 15 O s 430 5.492892 16 O s 275 -4.844578 10 O s 271 4.559465 10 O s 300 3.987866 11 O s 426 -3.894602 16 O s 304 -3.814890 11 O s 374 -3.530817 14 N py Vector 334 Occ=0.000000D+00 E= 3.170104D+00 MO Center= 5.1D-01, 2.4D-01, 1.1D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 9.627534 11 O s 275 -8.424051 10 O s 300 -8.054527 11 O s 271 6.848670 10 O s 248 -6.641160 9 N py 372 6.210571 14 N s 126 4.587073 5 C s 426 3.556523 16 O s 430 -3.470512 16 O s 397 2.736791 15 O s Vector 335 Occ=0.000000D+00 E= 3.188680D+00 MO Center= 2.0D-01, -8.0D-01, 2.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 5.736460 9 N s 275 -5.720820 10 O s 372 -4.813077 14 N s 271 4.351114 10 O s 126 4.017499 5 C s 426 -4.026310 16 O s 97 -3.924665 4 C s 129 -2.953421 5 C pz 68 2.830141 3 C s 162 -2.742613 6 C pz Vector 336 Occ=0.000000D+00 E= 3.196434D+00 MO Center= 3.1D-01, -7.3D-01, 4.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -7.222090 11 O s 275 6.992508 10 O s 300 6.210842 11 O s 126 6.067215 5 C s 10 -5.566374 1 C s 248 5.266166 9 N py 271 -4.560196 10 O s 39 4.115153 2 O s 184 3.189249 7 C s 213 -3.102058 8 C s Vector 337 Occ=0.000000D+00 E= 3.204656D+00 MO Center= -3.3D-01, 5.9D-01, -3.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.064732 16 O s 426 -7.541292 16 O s 401 -6.654079 15 O s 246 -6.080990 9 N s 374 -4.877887 14 N py 373 -4.082260 14 N px 397 3.562322 15 O s 304 3.308679 11 O s 97 3.170498 4 C s 372 -3.132140 14 N s Vector 338 Occ=0.000000D+00 E= 3.229144D+00 MO Center= -1.1D-01, 7.2D-02, -9.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 7.365984 10 O s 372 7.029993 14 N s 271 -5.587160 10 O s 401 -4.968226 15 O s 184 4.789248 7 C s 248 4.620077 9 N py 397 3.786314 15 O s 246 -3.660606 9 N s 304 -3.665427 11 O s 426 3.278330 16 O s Vector 339 Occ=0.000000D+00 E= 3.231995D+00 MO Center= 2.3D-01, -4.8D-01, 2.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.214195 7 C s 401 3.860656 15 O s 126 3.772438 5 C s 304 -3.318133 11 O s 397 -3.125772 15 O s 300 2.927668 11 O s 372 -2.892222 14 N s 339 -2.787715 13 O s 155 -2.221041 6 C s 246 2.012378 9 N s Vector 340 Occ=0.000000D+00 E= 3.248301D+00 MO Center= -4.3D-01, -6.2D-01, -4.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.648901 3 C s 401 7.288801 15 O s 397 -7.210857 15 O s 126 -6.200548 5 C s 372 -5.741371 14 N s 10 3.295318 1 C s 99 3.264641 4 C py 158 -2.937118 6 C pz 157 2.809869 6 C py 184 2.633597 7 C s Vector 341 Occ=0.000000D+00 E= 3.259969D+00 MO Center= -7.8D-02, -1.3D+00, -3.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 3.931001 9 N s 126 3.808718 5 C s 397 -3.111192 15 O s 401 3.100934 15 O s 271 3.071733 10 O s 275 -3.029794 10 O s 213 -2.870979 8 C s 155 -2.556838 6 C s 133 2.387355 5 C pz 426 2.162618 16 O s Vector 342 Occ=0.000000D+00 E= 3.269601D+00 MO Center= 4.6D-01, -4.3D-01, 1.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.061440 5 C s 184 -6.420368 7 C s 339 -5.502367 13 O s 426 -4.210063 16 O s 430 3.702273 16 O s 68 -3.674637 3 C s 401 -2.869240 15 O s 343 2.640985 13 O s 122 -2.194923 5 C s 131 -2.157173 5 C px Vector 343 Occ=0.000000D+00 E= 3.297228D+00 MO Center= 4.6D-02, -1.1D+00, -5.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.557180 6 C s 213 4.402427 8 C s 97 -3.696132 4 C s 70 3.363853 3 C py 246 -2.604672 9 N s 339 -2.047359 13 O s 477 -1.934946 20 H s 100 1.907173 4 C pz 368 1.892103 14 N s 304 1.847845 11 O s Vector 344 Occ=0.000000D+00 E= 3.299317D+00 MO Center= -2.7D-04, -1.4D+00, -2.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.166010 6 C s 10 2.931605 1 C s 219 2.655446 8 C py 126 2.473342 5 C s 242 -2.361957 9 N s 184 -2.284606 7 C s 99 2.041004 4 C py 397 -1.827541 15 O s 457 -1.774147 18 H s 467 -1.759450 19 H s Vector 345 Occ=0.000000D+00 E= 3.308922D+00 MO Center= -2.2D-01, -6.1D-01, -5.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.927666 1 C s 339 3.590067 13 O s 39 -2.822426 2 O s 68 -2.197725 3 C s 372 2.170718 14 N s 213 1.849094 8 C s 430 -1.638870 16 O s 401 -1.550123 15 O s 343 -1.504338 13 O s 103 -1.445874 4 C py Vector 346 Occ=0.000000D+00 E= 3.336269D+00 MO Center= -3.9D-01, -9.7D-01, -7.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.641959 5 C s 97 -7.628262 4 C s 213 -4.948625 8 C s 184 4.724890 7 C s 39 4.094305 2 O s 246 -2.838795 9 N s 275 2.768966 10 O s 215 -2.706279 8 C py 71 2.560735 3 C pz 70 2.064994 3 C py Vector 347 Occ=0.000000D+00 E= 3.348067D+00 MO Center= -1.1D-01, -3.5D-01, -2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 6.806496 14 N s 126 -6.180311 5 C s 97 -4.263304 4 C s 184 4.207114 7 C s 155 4.005140 6 C s 157 2.887073 6 C py 128 2.872491 5 C py 401 -2.884305 15 O s 70 2.500661 3 C py 246 -2.403689 9 N s Vector 348 Occ=0.000000D+00 E= 3.387029D+00 MO Center= 5.6D-02, -1.0D+00, -6.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.892027 8 C s 246 3.324584 9 N s 99 3.019137 4 C py 126 -3.020881 5 C s 70 2.951976 3 C py 304 -2.875865 11 O s 97 -2.859661 4 C s 68 2.831143 3 C s 372 2.516993 14 N s 158 -2.300320 6 C pz Vector 349 Occ=0.000000D+00 E= 3.403061D+00 MO Center= -1.4D-01, -9.4D-01, -3.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.839774 8 C s 372 2.923990 14 N s 246 2.790011 9 N s 155 -2.523630 6 C s 321 2.227987 12 H s 339 -2.169725 13 O s 184 -2.134558 7 C s 68 -1.931510 3 C s 275 -1.844895 10 O s 209 -1.614158 8 C s Vector 350 Occ=0.000000D+00 E= 3.416061D+00 MO Center= 2.9D-01, -8.5D-01, 1.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.674527 6 C s 184 -6.727136 7 C s 213 6.374454 8 C s 39 5.434166 2 O s 126 -5.092359 5 C s 339 4.880761 13 O s 10 -3.921840 1 C s 186 -3.768770 7 C py 158 -3.233053 6 C pz 368 -2.935617 14 N s Vector 351 Occ=0.000000D+00 E= 3.430796D+00 MO Center= -2.2D-01, -1.3D+00, -6.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 7.327738 8 C s 339 -4.056940 13 O s 71 -3.882739 3 C pz 215 3.781601 8 C py 184 -3.489447 7 C s 10 -3.270006 1 C s 126 -3.220835 5 C s 372 3.046242 14 N s 69 -2.910167 3 C px 68 -2.799343 3 C s Vector 352 Occ=0.000000D+00 E= 3.441167D+00 MO Center= -5.4D-01, -1.6D+00, -1.1D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.899519 8 C s 155 -2.555405 6 C s 457 -2.421022 18 H s 368 2.059691 14 N s 68 -1.999897 3 C s 467 1.933648 19 H s 7 -1.902194 1 C px 71 -1.889363 3 C pz 242 1.703037 9 N s 99 -1.623941 4 C py Vector 353 Occ=0.000000D+00 E= 3.451986D+00 MO Center= -4.5D-01, -1.5D+00, -9.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 7.302015 8 C s 155 6.823423 6 C s 39 -6.192026 2 O s 184 -6.007950 7 C s 68 -4.932264 3 C s 126 -4.450423 5 C s 215 4.189700 8 C py 10 3.102907 1 C s 187 3.101582 7 C pz 487 2.800399 21 H s Vector 354 Occ=0.000000D+00 E= 3.460368D+00 MO Center= -3.3D-01, -1.4D+00, -7.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.587636 5 C s 10 -3.652988 1 C s 39 2.475708 2 O s 97 -2.429090 4 C s 184 2.349475 7 C s 213 -2.198967 8 C s 457 -2.034135 18 H s 242 -1.930838 9 N s 246 -1.940159 9 N s 158 1.873554 6 C pz Vector 355 Occ=0.000000D+00 E= 3.465354D+00 MO Center= -3.2D-01, -7.6D-01, -6.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.236426 3 C s 213 -4.406093 8 C s 339 -4.196591 13 O s 99 3.669404 4 C py 127 3.315093 5 C px 97 2.665010 4 C s 39 -2.292227 2 O s 10 2.154242 1 C s 100 2.002824 4 C pz 457 -1.950614 18 H s Vector 356 Occ=0.000000D+00 E= 3.480255D+00 MO Center= -2.0D-02, -1.3D+00, -1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.568642 2 O s 99 -3.143410 4 C py 97 2.675375 4 C s 339 2.687573 13 O s 70 -2.442855 3 C py 372 -2.408351 14 N s 213 -2.222998 8 C s 126 -1.801301 5 C s 127 -1.760518 5 C px 215 -1.676492 8 C py Vector 357 Occ=0.000000D+00 E= 3.505324D+00 MO Center= 2.8D-02, -3.7D-01, -1.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -3.295285 8 C s 126 3.192435 5 C s 157 -3.159621 6 C py 339 2.931859 13 O s 129 2.713721 5 C pz 487 2.369673 21 H s 187 -2.257603 7 C pz 430 2.165584 16 O s 141 -2.150082 5 C dxy 321 -2.132292 12 H s Vector 358 Occ=0.000000D+00 E= 3.524675D+00 MO Center= -7.7D-02, -4.6D-01, -2.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.886648 2 O s 68 -4.113772 3 C s 157 3.209593 6 C py 126 -2.623756 5 C s 10 -2.571910 1 C s 97 2.458975 4 C s 184 2.446471 7 C s 246 2.254740 9 N s 99 -1.880977 4 C py 321 -1.731418 12 H s Vector 359 Occ=0.000000D+00 E= 3.533283D+00 MO Center= 7.1D-02, -3.6D-01, -4.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.342892 2 O s 213 -4.930777 8 C s 71 3.380738 3 C pz 69 2.847666 3 C px 215 -2.596518 8 C py 68 2.524360 3 C s 98 -2.407672 4 C px 184 2.408536 7 C s 10 -2.250198 1 C s 100 -2.147255 4 C pz Vector 360 Occ=0.000000D+00 E= 3.556401D+00 MO Center= 5.0D-02, -5.9D-01, 3.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.262198 3 C s 99 3.883603 4 C py 184 -3.478572 7 C s 127 3.395001 5 C px 157 -3.312648 6 C py 339 -2.553481 13 O s 129 1.976276 5 C pz 368 -1.831774 14 N s 10 1.801150 1 C s 321 1.675612 12 H s Vector 361 Occ=0.000000D+00 E= 3.567743D+00 MO Center= 8.3D-02, -7.0D-01, -7.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -4.875543 8 C s 68 4.479114 3 C s 71 3.032478 3 C pz 39 2.914952 2 O s 215 -2.500257 8 C py 184 2.419385 7 C s 127 -2.390988 5 C px 321 -2.255837 12 H s 343 2.193413 13 O s 97 -1.981767 4 C s Vector 362 Occ=0.000000D+00 E= 3.582312D+00 MO Center= 2.9D-01, -4.1D-01, 3.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 3.441706 6 C py 129 -3.342384 5 C pz 39 3.078388 2 O s 184 2.867808 7 C s 213 -2.703137 8 C s 99 -2.582720 4 C py 70 -2.273831 3 C py 321 1.989809 12 H s 155 1.842580 6 C s 69 1.690980 3 C px Vector 363 Occ=0.000000D+00 E= 3.602417D+00 MO Center= 9.7D-02, -1.1D-01, -9.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.458478 4 C s 68 -6.990850 3 C s 70 -3.142514 3 C py 99 -3.097085 4 C py 10 -3.075699 1 C s 372 -2.888670 14 N s 144 -2.271311 5 C dyz 202 2.128935 7 C dyz 71 -2.065464 3 C pz 215 1.894160 8 C py Vector 364 Occ=0.000000D+00 E= 3.606158D+00 MO Center= -5.6D-02, -5.3D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.317837 6 C s 184 -5.583293 7 C s 68 -4.023128 3 C s 186 -3.207601 7 C py 213 3.103189 8 C s 157 -2.568738 6 C py 246 -2.489499 9 N s 71 -2.225393 3 C pz 99 -2.220256 4 C py 69 -2.029950 3 C px Vector 365 Occ=0.000000D+00 E= 3.630773D+00 MO Center= 1.7D-01, -3.7D-01, 1.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.682493 4 C s 184 -4.587034 7 C s 126 -4.267559 5 C s 157 -3.843750 6 C py 68 -3.802830 3 C s 129 3.174902 5 C pz 186 -2.886259 7 C py 213 2.854113 8 C s 155 2.510636 6 C s 215 2.236695 8 C py Vector 366 Occ=0.000000D+00 E= 3.638918D+00 MO Center= -4.4D-02, -8.3D-01, -1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -8.361533 4 C s 68 7.662215 3 C s 155 -5.337265 6 C s 184 4.419013 7 C s 213 -4.304372 8 C s 487 -4.120719 21 H s 215 -4.086050 8 C py 126 4.059896 5 C s 39 3.995426 2 O s 71 3.453855 3 C pz Vector 367 Occ=0.000000D+00 E= 3.681416D+00 MO Center= -3.8D-01, -7.2D-01, -7.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.791973 6 C s 71 -1.913381 3 C pz 219 1.730775 8 C py 170 -1.624105 6 C dxy 447 -1.547345 17 H s 215 1.525793 8 C py 397 -1.436777 15 O s 115 -1.420989 4 C dyz 173 -1.400800 6 C dyz 144 1.370538 5 C dyz Vector 368 Occ=0.000000D+00 E= 3.684730D+00 MO Center= -3.7D-01, -1.5D+00, -7.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.706735 3 C s 213 -3.437068 8 C s 173 -2.796546 6 C dyz 43 -2.504928 2 O s 231 -2.467343 8 C dyz 64 -2.335535 3 C s 14 -2.217811 1 C s 97 -2.077601 4 C s 187 -1.948680 7 C pz 228 -1.907826 8 C dxy Vector 369 Occ=0.000000D+00 E= 3.687776D+00 MO Center= -2.2D-01, -2.4D-01, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.293025 3 C s 213 -4.110805 8 C s 10 -3.388339 1 C s 14 -2.842990 1 C s 39 2.839058 2 O s 184 2.764043 7 C s 368 -2.046301 14 N s 64 -2.021961 3 C s 321 -1.968863 12 H s 87 -1.845924 3 C dzz Vector 370 Occ=0.000000D+00 E= 3.742547D+00 MO Center= 7.6D-01, -1.4D-01, 1.3D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.829600 3 C s 99 3.454417 4 C py 368 -2.273216 14 N s 213 -1.946580 8 C s 155 -1.769319 6 C s 143 1.668659 5 C dyy 97 -1.650777 4 C s 128 -1.646750 5 C py 71 1.399860 3 C pz 343 1.281706 13 O s Vector 371 Occ=0.000000D+00 E= 3.749629D+00 MO Center= -9.6D-01, -2.6D+00, -1.9D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.638007 3 C s 213 -2.353770 8 C s 75 -1.459862 3 C pz 184 1.352541 7 C s 102 -0.990118 4 C px 14 -0.931043 1 C s 104 0.808935 4 C pz 69 0.750582 3 C px 187 -0.746618 7 C pz 172 0.703763 6 C dyy Vector 372 Occ=0.000000D+00 E= 3.756999D+00 MO Center= -5.4D-01, 4.1D-01, -6.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.593881 4 C s 68 -5.037193 3 C s 155 3.778177 6 C s 184 -3.611426 7 C s 215 2.771242 8 C py 186 -2.454527 7 C py 99 -2.174748 4 C py 213 2.104134 8 C s 202 1.995668 7 C dyz 158 -1.777486 6 C pz Vector 373 Occ=0.000000D+00 E= 3.777039D+00 MO Center= 5.7D-02, -4.4D-01, -2.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.173645 3 C s 213 -2.922196 8 C s 97 -2.514751 4 C s 126 2.334781 5 C s 70 -2.163907 3 C py 14 -1.852338 1 C s 215 -1.739991 8 C py 99 -1.716629 4 C py 127 -1.711646 5 C px 113 -1.657593 4 C dxz Vector 374 Occ=0.000000D+00 E= 3.811200D+00 MO Center= 2.8D-01, -1.3D-01, 1.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.760889 6 C s 202 3.361895 7 C dyz 126 -3.084447 5 C s 39 3.063535 2 O s 231 3.045354 8 C dyz 85 2.891755 3 C dyy 230 2.518705 8 C dyy 477 2.487387 20 H s 368 -2.473605 14 N s 487 -2.457777 21 H s Vector 375 Occ=0.000000D+00 E= 3.853668D+00 MO Center= 7.3D-02, -4.6D-01, -1.2D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.241068 5 C s 97 -3.615116 4 C s 99 -2.490057 4 C py 372 2.350567 14 N s 401 -1.751622 15 O s 368 1.708236 14 N s 100 -1.667954 4 C pz 127 -1.616144 5 C px 184 -1.606027 7 C s 129 -1.486783 5 C pz Vector 376 Occ=0.000000D+00 E= 3.863699D+00 MO Center= -1.9D-02, -6.7D-01, -1.1D+00, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.950931 4 C s 401 2.532951 15 O s 10 2.031040 1 C s 133 1.920619 5 C pz 373 1.813922 14 N px 102 -1.802779 4 C px 126 -1.603860 5 C s 374 1.575493 14 N py 39 -1.399838 2 O s 213 1.328537 8 C s Vector 377 Occ=0.000000D+00 E= 3.872021D+00 MO Center= 6.8D-02, -5.0D-01, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.090005 5 C s 97 -3.644540 4 C s 155 -2.561978 6 C s 173 2.329404 6 C dyz 10 2.287171 1 C s 83 1.898595 3 C dxy 184 1.891076 7 C s 39 -1.788587 2 O s 98 -1.682204 4 C px 477 -1.650580 20 H s Vector 378 Occ=0.000000D+00 E= 3.882053D+00 MO Center= -4.5D-01, -7.1D-01, -7.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.673200 7 C s 68 3.355281 3 C s 70 3.211558 3 C py 99 3.054423 4 C py 372 -2.949862 14 N s 114 -2.866392 4 C dyy 86 2.754446 3 C dyz 213 -2.469291 8 C s 97 -1.906052 4 C s 216 -1.881610 8 C pz Vector 379 Occ=0.000000D+00 E= 3.904074D+00 MO Center= -8.7D-02, -8.7D-01, -2.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.030038 5 C s 97 -3.829810 4 C s 202 -3.170585 7 C dyz 157 -3.116015 6 C py 173 -3.099886 6 C dyz 184 -2.797588 7 C s 244 2.674639 9 N py 84 2.464433 3 C dxz 230 -2.469786 8 C dyy 487 2.265122 21 H s Vector 380 Occ=0.000000D+00 E= 3.914295D+00 MO Center= 4.9D-01, -1.9D+00, 4.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.315678 7 C s 202 1.955782 7 C dyz 157 1.577498 6 C py 99 1.425839 4 C py 368 -1.295552 14 N s 173 1.159744 6 C dyz 244 -1.134385 9 N py 477 1.098373 20 H s 271 -1.003829 10 O s 70 0.900504 3 C py Vector 381 Occ=0.000000D+00 E= 3.933583D+00 MO Center= -3.9D-01, -2.5D+00, -9.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.490571 7 C s 10 1.009891 1 C s 228 0.962201 8 C dxy 202 0.914593 7 C dyz 157 0.888322 6 C py 155 -0.848483 6 C s 126 -0.812455 5 C s 11 0.786789 1 C px 115 -0.721971 4 C dyz 64 0.716043 3 C s Vector 382 Occ=0.000000D+00 E= 3.947095D+00 MO Center= 3.0D-01, -6.4D-01, 2.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.076803 7 C s 64 2.800843 3 C s 157 2.539193 6 C py 39 -2.379636 2 O s 126 -2.174456 5 C s 87 2.130021 3 C dzz 84 1.841606 3 C dxz 202 1.846635 7 C dyz 231 1.804742 8 C dyz 115 -1.747777 4 C dyz Vector 383 Occ=0.000000D+00 E= 3.991670D+00 MO Center= -8.6D-02, -9.4D-01, -2.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 7.333942 8 C s 126 -5.805978 5 C s 209 -5.288826 8 C s 184 -4.891826 7 C s 68 -4.108246 3 C s 180 4.065243 7 C s 230 -3.770581 8 C dyy 155 3.256935 6 C s 232 -3.098862 8 C dzz 203 3.059606 7 C dzz Vector 384 Occ=0.000000D+00 E= 4.007335D+00 MO Center= 1.7D-02, -7.5D-02, -5.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -7.118246 6 C s 126 6.814335 5 C s 184 5.633293 7 C s 213 -4.028332 8 C s 180 -3.003830 7 C s 100 -2.331550 4 C pz 39 2.286235 2 O s 215 -2.226139 8 C py 151 2.125951 6 C s 186 2.067974 7 C py Vector 385 Occ=0.000000D+00 E= 4.023889D+00 MO Center= -3.5D-01, -1.4D+00, -1.0D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.976337 3 C s 180 -2.835358 7 C s 184 2.610578 7 C s 126 -2.343329 5 C s 85 -2.327904 3 C dyy 10 2.179920 1 C s 213 -2.146810 8 C s 64 -2.057074 3 C s 201 -1.977824 7 C dyy 477 1.947373 20 H s Vector 386 Occ=0.000000D+00 E= 4.036566D+00 MO Center= -4.4D-01, -1.3D+00, -9.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.035662 7 C s 213 -3.582114 8 C s 126 -3.399440 5 C s 477 2.939612 20 H s 180 -2.908973 7 C s 85 -2.423939 3 C dyy 201 -2.333878 7 C dyy 209 2.177134 8 C s 372 1.891011 14 N s 203 -1.810009 7 C dzz Vector 387 Occ=0.000000D+00 E= 4.064408D+00 MO Center= -9.6D-01, -2.9D+00, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -1.316049 6 C s 68 1.230573 3 C s 184 1.217948 7 C s 97 -1.193099 4 C s 126 1.088059 5 C s 202 0.886949 7 C dyz 372 -0.752176 14 N s 11 -0.642767 1 C px 463 0.631989 18 H px 228 0.590583 8 C dxy Vector 388 Occ=0.000000D+00 E= 4.071981D+00 MO Center= -1.2D-01, -8.5D-01, -5.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.039189 4 C s 213 -4.986627 8 C s 70 -4.564553 3 C py 68 -4.389618 3 C s 99 -3.982092 4 C py 477 -2.132547 20 H s 180 2.072817 7 C s 100 -1.866275 4 C pz 201 1.653426 7 C dyy 142 1.457477 5 C dxz Vector 389 Occ=0.000000D+00 E= 4.085296D+00 MO Center= -2.7D-02, -8.2D-01, -2.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 5.868500 3 C s 97 -4.488293 4 C s 202 3.802161 7 C dyz 39 -2.924565 2 O s 84 2.309824 3 C dxz 172 -2.206837 6 C dyy 199 2.140590 7 C dxy 99 2.083177 4 C py 477 2.023238 20 H s 128 -2.011721 5 C py Vector 390 Occ=0.000000D+00 E= 4.102564D+00 MO Center= 4.0D-01, 5.3D-02, 1.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.949359 3 C s 97 -6.709065 4 C s 39 -2.760640 2 O s 128 -2.634681 5 C py 184 -2.307998 7 C s 10 2.036624 1 C s 155 2.036479 6 C s 151 -1.957597 6 C s 99 1.802233 4 C py 70 1.729083 3 C py Vector 391 Occ=0.000000D+00 E= 4.140373D+00 MO Center= 2.1D-02, -5.1D-01, 8.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 10.693559 8 C s 68 -8.591246 3 C s 97 8.268660 4 C s 184 -6.720779 7 C s 126 -5.194009 5 C s 155 4.187001 6 C s 71 -3.556063 3 C pz 39 -3.434551 2 O s 215 3.126690 8 C py 230 -3.059918 8 C dyy Vector 392 Occ=0.000000D+00 E= 4.152525D+00 MO Center= 2.6D-01, -2.0D-01, -6.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.199912 1 C s 126 -4.031824 5 C s 202 4.031739 7 C dyz 68 -3.453676 3 C s 155 3.371244 6 C s 487 -3.290268 21 H s 213 2.940039 8 C s 230 2.717937 8 C dyy 477 2.439312 20 H s 184 -2.375061 7 C s Vector 393 Occ=0.000000D+00 E= 4.177989D+00 MO Center= 4.6D-01, 1.7D-01, 4.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.160133 7 C s 68 5.218815 3 C s 213 -4.264648 8 C s 155 -3.514679 6 C s 97 -3.265519 4 C s 127 -2.867510 5 C px 157 2.424299 6 C py 10 2.361692 1 C s 129 -2.294524 5 C pz 477 -2.228157 20 H s Vector 394 Occ=0.000000D+00 E= 4.198465D+00 MO Center= -6.6D-02, -9.6D-01, -1.0D+00, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.248502 7 C s 10 5.234231 1 C s 155 -5.103855 6 C s 213 -4.334791 8 C s 126 2.787278 5 C s 216 -2.568529 8 C pz 187 -2.178140 7 C pz 14 2.037521 1 C s 43 -1.919290 2 O s 158 1.694583 6 C pz Vector 395 Occ=0.000000D+00 E= 4.206238D+00 MO Center= 2.3D-01, 1.2D-01, 9.0D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.251229 3 C s 213 -6.910235 8 C s 184 6.187768 7 C s 97 -3.990448 4 C s 187 -3.620458 7 C pz 155 -3.592859 6 C s 202 -3.587512 7 C dyz 487 3.031953 21 H s 70 2.737469 3 C py 230 -2.713420 8 C dyy Vector 396 Occ=0.000000D+00 E= 4.231145D+00 MO Center= 2.7D-01, -4.2D-01, 5.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.962478 6 C s 97 -3.898899 4 C s 216 -3.639483 8 C pz 128 3.207591 5 C py 70 3.089020 3 C py 129 -3.102073 5 C pz 186 -2.892386 7 C py 214 -2.466462 8 C px 187 -2.140745 7 C pz 209 1.721705 8 C s Vector 397 Occ=0.000000D+00 E= 4.289352D+00 MO Center= -5.3D-01, 9.8D-01, -5.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.992213 5 C s 70 -3.607838 3 C py 99 -2.405666 4 C py 487 -2.120799 21 H s 100 -2.033815 4 C pz 230 1.976723 8 C dyy 430 1.914964 16 O s 216 1.853864 8 C pz 477 1.750163 20 H s 114 1.627668 4 C dyy Vector 398 Occ=0.000000D+00 E= 4.310766D+00 MO Center= 2.1D-01, -4.1D-01, 5.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.543752 5 C s 155 -6.118434 6 C s 213 -5.859580 8 C s 157 -5.673407 6 C py 184 5.564053 7 C s 187 -5.558031 7 C pz 128 -5.383634 5 C py 216 -5.132827 8 C pz 129 4.983160 5 C pz 158 4.544069 6 C pz Vector 399 Occ=0.000000D+00 E= 4.377184D+00 MO Center= -7.5D-02, -1.7D+00, -3.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.188613 3 C s 213 -3.371394 8 C s 126 3.255041 5 C s 10 -3.160938 1 C s 100 -2.327953 4 C pz 71 2.222367 3 C pz 85 -2.115239 3 C dyy 70 -2.025213 3 C py 215 -1.875843 8 C py 69 1.833131 3 C px Vector 400 Occ=0.000000D+00 E= 4.392086D+00 MO Center= -2.1D-01, -1.6D+00, -4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 5.339082 6 C s 213 3.995799 8 C s 186 -3.603012 7 C py 126 -3.273174 5 C s 10 3.249083 1 C s 173 3.182283 6 C dyz 70 2.764751 3 C py 184 -2.649126 7 C s 6 -2.208613 1 C s 97 -2.208894 4 C s Vector 401 Occ=0.000000D+00 E= 4.459115D+00 MO Center= -7.9D-02, -2.8D-01, -3.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.012990 7 C s 372 2.735277 14 N s 68 -2.577100 3 C s 99 -2.302728 4 C py 97 -2.086700 4 C s 86 -1.930196 3 C dyz 114 1.649198 4 C dyy 83 -1.617656 3 C dxy 368 1.617257 14 N s 155 -1.553701 6 C s Vector 402 Occ=0.000000D+00 E= 4.466505D+00 MO Center= -1.8D-01, -5.5D-01, -2.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -6.395836 5 C s 97 6.115156 4 C s 155 4.838135 6 C s 68 -4.507727 3 C s 209 -3.706356 8 C s 122 3.508255 5 C s 173 3.148914 6 C dyz 115 -3.053414 4 C dyz 85 3.013516 3 C dyy 112 -2.956488 4 C dxy Vector 403 Occ=0.000000D+00 E= 4.554925D+00 MO Center= 2.5D-01, -6.5D-01, 3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 477 5.005690 20 H s 213 4.461155 8 C s 202 4.405295 7 C dyz 487 -4.365611 21 H s 230 4.175263 8 C dyy 184 -3.112113 7 C s 199 2.800974 7 C dxy 43 -2.744400 2 O s 71 -2.674509 3 C pz 10 2.606694 1 C s Vector 404 Occ=0.000000D+00 E= 4.653852D+00 MO Center= 8.8D-01, -1.8D-01, 1.5D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.207123 5 C s 242 -3.152883 9 N s 487 1.948924 21 H s 174 1.930178 6 C dzz 213 -1.891920 8 C s 122 -1.827268 5 C s 171 1.671064 6 C dxz 151 1.644143 6 C s 172 1.534215 6 C dyy 115 1.464789 4 C dyz Vector 405 Occ=0.000000D+00 E= 4.661514D+00 MO Center= -7.0D-01, 6.5D-01, -6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 4.785146 14 N s 126 -2.715897 5 C s 213 2.668102 8 C s 39 -2.072307 2 O s 487 -2.040845 21 H s 114 -1.895697 4 C dyy 202 1.851570 7 C dyz 99 -1.828272 4 C py 113 -1.834589 4 C dxz 230 1.625675 8 C dyy Vector 406 Occ=0.000000D+00 E= 4.790192D+00 MO Center= -8.4D-01, 1.1D+00, -7.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.370227 4 C s 368 -2.143889 14 N s 10 -1.514430 1 C s 126 -1.480239 5 C s 339 -1.399744 13 O s 380 -1.216119 14 N dyz 99 1.125299 4 C py 127 1.051636 5 C px 386 1.034369 14 N dyz 383 -1.004759 14 N dxy Vector 407 Occ=0.000000D+00 E= 4.790775D+00 MO Center= 1.2D+00, 2.2D-01, 2.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 1.738527 9 N dxy 257 -1.706540 9 N dxy 242 1.458649 9 N s 170 1.134593 6 C dxy 97 0.798837 4 C s 254 -0.782231 9 N dyz 260 0.785719 9 N dyz 339 -0.760788 13 O s 199 0.697766 7 C dxy 114 0.632451 4 C dyy Vector 408 Occ=0.000000D+00 E= 4.803423D+00 MO Center= 1.2D+00, 2.7D-01, 2.2D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 1.437211 8 C s 126 -1.196611 5 C s 252 1.186678 9 N dxz 97 1.154107 4 C s 184 -1.082802 7 C s 171 -0.997457 6 C dxz 258 -1.001548 9 N dxz 368 -0.946017 14 N s 250 0.764444 9 N dxx 157 -0.754466 6 C py Vector 409 Occ=0.000000D+00 E= 4.816683D+00 MO Center= -1.1D+00, 1.3D+00, -1.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.464261 3 C s 97 -2.544736 4 C s 126 -1.934682 5 C s 70 1.661778 3 C py 99 1.382512 4 C py 100 1.332068 4 C pz 372 0.900359 14 N s 321 0.872301 12 H s 381 0.838008 14 N dzz 387 -0.835041 14 N dzz Vector 410 Occ=0.000000D+00 E= 4.866839D+00 MO Center= 1.2D-01, -7.7D-01, 2.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.732584 3 C s 126 2.468237 5 C s 202 -2.257849 7 C dyz 173 -2.162354 6 C dyz 64 -2.126875 3 C s 122 -2.031417 5 C s 86 1.713896 3 C dyz 115 1.654540 4 C dyz 368 -1.504318 14 N s 83 1.444760 3 C dxy Vector 411 Occ=0.000000D+00 E= 4.891821D+00 MO Center= -9.3D-01, -1.5D+00, -1.4D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 0.845885 15 O s 7 -0.768886 1 C px 36 0.692498 2 O px 68 0.616230 3 C s 157 0.596222 6 C py 467 0.571005 19 H s 457 -0.566062 18 H s 32 -0.554777 2 O px 213 0.545222 8 C s 19 0.535357 1 C dxy Vector 412 Occ=0.000000D+00 E= 4.903062D+00 MO Center= -1.0D-01, -8.9D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 268 0.852089 10 O px 264 -0.685835 10 O px 7 -0.619275 1 C px 372 0.599052 14 N s 396 0.566080 15 O pz 272 -0.542244 10 O px 115 -0.523840 4 C dyz 19 0.472983 1 C dxy 470 -0.472566 19 H px 467 0.462729 19 H s Vector 413 Occ=0.000000D+00 E= 4.909127D+00 MO Center= 2.3D-02, -5.6D-03, 6.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 -1.583070 15 O s 372 1.460801 14 N s 131 -1.296866 5 C px 268 -0.976216 10 O px 375 -0.972290 14 N pz 102 0.946346 4 C px 373 -0.890923 14 N px 264 0.792074 10 O px 103 -0.704333 4 C py 396 0.703630 15 O pz Vector 414 Occ=0.000000D+00 E= 4.916947D+00 MO Center= 8.9D-02, 2.3D-01, 5.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.269766 4 C s 297 0.953383 11 O px 339 -0.915564 13 O s 127 0.908377 5 C px 202 -0.826914 7 C dyz 129 0.821558 5 C pz 293 -0.763196 11 O px 115 0.751828 4 C dyz 301 -0.642823 11 O px 36 -0.588890 2 O px Vector 415 Occ=0.000000D+00 E= 4.927949D+00 MO Center= -2.1D-01, 1.2D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 1.175002 5 C px 102 -1.046692 4 C px 73 0.993072 3 C px 297 -0.868720 11 O px 160 -0.839695 6 C px 213 -0.793221 8 C s 184 0.775684 7 C s 339 0.764033 13 O s 97 -0.734429 4 C s 293 0.694823 11 O px Vector 416 Occ=0.000000D+00 E= 4.938857D+00 MO Center= -5.3D-01, 2.0D+00, -3.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 425 1.138800 16 O pz 126 1.060934 5 C s 184 1.021059 7 C s 375 -0.914611 14 N pz 421 -0.910545 16 O pz 429 -0.899039 16 O pz 304 -0.864270 11 O s 433 0.766870 16 O pz 372 0.755026 14 N s 100 -0.707878 4 C pz Vector 417 Occ=0.000000D+00 E= 4.955377D+00 MO Center= 4.4D-01, -4.0D-02, 9.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.883538 10 O s 126 1.440010 5 C s 115 -1.395317 4 C dyz 248 1.294700 9 N py 73 1.059650 3 C px 368 -1.061469 14 N s 191 1.018082 7 C pz 180 1.003747 7 C s 304 -0.964141 11 O s 39 0.921037 2 O s Vector 418 Occ=0.000000D+00 E= 4.965988D+00 MO Center= -6.8D-01, -7.9D-01, -9.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.963010 5 C s 246 -1.809072 9 N s 97 -1.721580 4 C s 68 -1.652423 3 C s 304 1.642533 11 O s 75 1.628502 3 C pz 242 -1.478017 9 N s 184 1.375237 7 C s 173 -1.331193 6 C dyz 401 -1.299460 15 O s Vector 419 Occ=0.000000D+00 E= 4.970009D+00 MO Center= 1.2D-01, 2.5D-01, 5.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 2.204373 9 N py 304 -2.197904 11 O s 242 -1.990906 9 N s 275 1.832351 10 O s 97 -1.700925 4 C s 173 -1.629372 6 C dyz 129 -1.513270 5 C pz 202 -1.439342 7 C dyz 230 -1.443604 8 C dyy 372 1.420928 14 N s Vector 420 Occ=0.000000D+00 E= 4.983802D+00 MO Center= -3.6D-01, -1.0D+00, -5.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 2.617954 11 O s 248 -2.319077 9 N py 246 -1.750190 9 N s 14 1.681563 1 C s 173 -1.655920 6 C dyz 219 1.604716 8 C py 103 1.369312 4 C py 161 1.290676 6 C py 242 -1.282885 9 N s 190 -1.258144 7 C py Vector 421 Occ=0.000000D+00 E= 5.012123D+00 MO Center= -9.7D-01, 4.0D-01, -9.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 2.405261 14 N s 401 2.393901 15 O s 213 2.148265 8 C s 99 -1.925067 4 C py 373 1.701337 14 N px 242 -1.689811 9 N s 14 -1.550334 1 C s 430 -1.526784 16 O s 71 -1.450293 3 C pz 212 1.440463 8 C pz Vector 422 Occ=0.000000D+00 E= 5.017764D+00 MO Center= 1.1D+00, -3.0D-01, 1.9D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 4.084631 9 N s 126 3.974109 5 C s 275 -2.790306 10 O s 242 -2.721641 9 N s 158 2.036600 6 C pz 249 1.716383 9 N pz 153 1.471487 6 C py 162 -1.472137 6 C pz 182 1.338427 7 C py 477 1.265394 20 H s Vector 423 Occ=0.000000D+00 E= 5.059584D+00 MO Center= -6.7D-01, 1.7D+00, -6.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 4.749478 14 N s 430 -4.036679 16 O s 374 3.123849 14 N py 126 2.625818 5 C s 304 2.037167 11 O s 133 2.011787 5 C pz 98 -1.724203 4 C px 248 -1.699252 9 N py 100 -1.634848 4 C pz 103 -1.531774 4 C py Vector 424 Occ=0.000000D+00 E= 5.093577D+00 MO Center= 1.9D-01, -1.2D+00, 1.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.390877 5 C s 230 2.766391 8 C dyy 477 2.537744 20 H s 202 2.384084 7 C dyz 209 2.139824 8 C s 180 -1.994806 7 C s 246 1.940160 9 N s 203 -1.871222 7 C dzz 372 1.853979 14 N s 39 1.783181 2 O s Vector 425 Occ=0.000000D+00 E= 5.102184D+00 MO Center= 1.3D+00, 1.4D+00, -8.9D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 2.507878 5 C pz 129 -2.156784 5 C pz 304 2.008440 11 O s 248 -1.970392 9 N py 246 -1.832054 9 N s 127 -1.548043 5 C px 323 -1.385722 12 H s 131 1.293803 5 C px 102 -1.258050 4 C px 338 -1.250584 13 O pz Vector 426 Occ=0.000000D+00 E= 5.234350D+00 MO Center= 1.6D-01, 2.2D-01, 5.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.148124 9 N s 368 5.820899 14 N s 126 -5.121276 5 C s 184 -2.687947 7 C s 68 -2.562573 3 C s 158 -2.427325 6 C pz 372 -2.248307 14 N s 172 -2.150865 6 C dyy 151 -2.029398 6 C s 93 -1.858182 4 C s Vector 427 Occ=0.000000D+00 E= 5.281732D+00 MO Center= 1.8D-02, 4.9D-01, 4.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 8.479692 14 N s 242 -7.545682 9 N s 68 -3.943889 3 C s 99 -3.490144 4 C py 158 3.155423 6 C pz 184 2.851211 7 C s 71 -2.235421 3 C pz 364 -2.048395 14 N s 151 1.952491 6 C s 238 1.774981 9 N s Vector 428 Occ=0.000000D+00 E= 5.374850D+00 MO Center= -9.0D-01, 1.0D+00, -6.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 2.587741 14 N dxy 126 2.433794 5 C s 97 -2.190122 4 C s 386 2.162892 14 N dyz 98 -2.020325 4 C px 370 1.949803 14 N py 112 -1.914874 4 C dxy 100 -1.898392 4 C pz 115 -1.790410 4 C dyz 39 1.632354 2 O s Vector 429 Occ=0.000000D+00 E= 5.397633D+00 MO Center= 4.4D-01, 1.1D+00, 6.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 260 2.232931 9 N dyz 99 1.537922 4 C py 158 -1.361428 6 C pz 384 1.281453 14 N dxz 245 -1.269745 9 N pz 246 1.259629 9 N s 372 -1.212538 14 N s 126 1.202685 5 C s 383 1.164216 14 N dxy 257 1.147869 9 N dxy Vector 430 Occ=0.000000D+00 E= 5.419943D+00 MO Center= 5.6D-01, 3.0D-01, 1.3D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.999325 6 C s 173 -2.404568 6 C dyz 126 -2.113547 5 C s 245 -1.844569 9 N pz 158 -1.752785 6 C pz 114 1.702473 4 C dyy 261 1.700389 9 N dzz 184 -1.499738 7 C s 259 -1.471060 9 N dyy 202 -1.448015 7 C dyz Vector 431 Occ=0.000000D+00 E= 5.454167D+00 MO Center= -6.9D-01, -6.9D-01, -1.5D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.816721 5 C s 70 2.408932 3 C py 10 -1.976297 1 C s 216 -1.792035 8 C pz 97 -1.757310 4 C s 112 1.725724 4 C dxy 43 1.517861 2 O s 372 -1.483787 14 N s 86 1.417552 3 C dyz 99 1.418051 4 C py Vector 432 Occ=0.000000D+00 E= 5.497362D+00 MO Center= 4.7D-01, 7.3D-01, -3.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.963962 5 C s 173 -2.274248 6 C dyz 155 -2.020949 6 C s 339 -2.017927 13 O s 99 -1.776089 4 C py 70 -1.737418 3 C py 372 1.548165 14 N s 86 -1.434429 3 C dyz 39 -1.377196 2 O s 129 -1.379202 5 C pz Vector 433 Occ=0.000000D+00 E= 5.564314D+00 MO Center= 3.4D-01, 5.5D-01, 9.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.400043 5 C s 173 -4.226531 6 C dyz 260 -3.165375 9 N dyz 122 -2.671486 5 C s 97 -2.472508 4 C s 202 -2.286465 7 C dyz 114 -2.259103 4 C dyy 143 -1.852084 5 C dyy 170 -1.858407 6 C dxy 86 1.797920 3 C dyz Vector 434 Occ=0.000000D+00 E= 5.847365D+00 MO Center= -7.6D-01, -7.7D-01, -1.5D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.724864 8 C s 97 3.043785 4 C s 71 -2.550311 3 C pz 84 -1.931208 3 C dxz 184 -1.937360 7 C s 69 -1.908260 3 C px 100 1.848036 4 C pz 98 1.638963 4 C px 368 1.534394 14 N s 215 1.493096 8 C py Vector 435 Occ=0.000000D+00 E= 5.879845D+00 MO Center= 1.0D+00, 1.2D+00, -4.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 -2.474817 5 C py 126 2.310618 5 C s 129 2.213237 5 C pz 155 -2.212857 6 C s 213 -1.881918 8 C s 68 1.864019 3 C s 99 1.820870 4 C py 497 1.653271 22 H s 368 -1.543122 14 N s 337 -1.518333 13 O py Vector 436 Occ=0.000000D+00 E= 6.039161D+00 MO Center= -1.2D+00, 1.8D+00, -1.3D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 1.937838 4 C dyz 368 1.864468 14 N s 112 1.817231 4 C dxy 424 -1.683774 16 O py 372 -1.600528 14 N s 383 -1.603804 14 N dxy 366 -1.547386 14 N py 85 -1.380211 3 C dyy 386 -1.320340 14 N dyz 213 -1.258202 8 C s Vector 437 Occ=0.000000D+00 E= 6.082834D+00 MO Center= 1.5D+00, 2.1D-01, 2.7D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.285973 6 C dyy 259 -2.061767 9 N dyy 242 1.711055 9 N s 241 -1.498943 9 N pz 180 -1.463109 7 C s 246 -1.463098 9 N s 298 -1.364500 11 O py 238 -1.193248 9 N s 173 -1.144912 6 C dyz 201 -1.088171 7 C dyy Vector 438 Occ=0.000000D+00 E= 6.220355D+00 MO Center= -1.1D+00, 1.2D+00, -7.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 1.402940 14 N px 394 1.284865 15 O px 99 -1.225123 4 C py 384 -1.227842 14 N dxz 70 -1.207809 3 C py 413 1.165647 15 O dxz 367 1.043964 14 N pz 401 1.043328 15 O s 366 1.038030 14 N py 396 1.004766 15 O pz Vector 439 Occ=0.000000D+00 E= 6.230566D+00 MO Center= 9.5D-01, 5.7D-01, 2.1D+00, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 240 2.027764 9 N py 260 1.614901 9 N dyz 298 1.397286 11 O py 157 -1.129577 6 C py 304 -1.130036 11 O s 317 -1.129375 11 O dyy 269 1.001854 10 O py 244 0.995598 9 N py 275 0.987192 10 O s 126 0.971190 5 C s Vector 440 Occ=0.000000D+00 E= 6.616807D+00 MO Center= 1.8D+00, -3.9D-01, 3.3D+00, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 1.272001 10 O dxy 281 0.829684 10 O dxz 286 -0.632286 10 O dxy 284 -0.482378 10 O dzz 309 0.475151 11 O dxy 283 -0.459393 10 O dyz 287 -0.406274 10 O dxz 68 0.397623 3 C s 246 0.385000 9 N s 310 -0.371756 11 O dxz Vector 441 Occ=0.000000D+00 E= 6.641294D+00 MO Center= -2.1D+00, 1.2D+00, -1.9D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.641471 5 C s 409 -1.504308 15 O dyz 10 -1.187983 1 C s 372 -1.114600 14 N s 406 1.012855 15 O dxy 415 0.765613 15 O dyz 43 0.694758 2 O s 368 -0.686355 14 N s 45 -0.680334 2 O py 68 -0.668084 3 C s Vector 442 Occ=0.000000D+00 E= 6.648990D+00 MO Center= 1.4D+00, 1.1D+00, 2.9D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 1.228693 11 O dxz 184 0.871456 7 C s 97 -0.748109 4 C s 339 0.724605 13 O s 157 0.714400 6 C py 372 0.660258 14 N s 213 -0.652404 8 C s 308 0.624867 11 O dxx 316 -0.622184 11 O dxz 127 -0.588426 5 C px Vector 443 Occ=0.000000D+00 E= 6.694768D+00 MO Center= -8.6D-01, 2.2D+00, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 0.998097 7 C s 439 0.843904 16 O dzz 434 -0.806959 16 O dxx 127 -0.753030 5 C px 133 -0.693710 5 C pz 126 0.630452 5 C s 157 0.594700 6 C py 372 -0.576401 14 N s 100 -0.555970 4 C pz 162 0.542329 6 C pz Vector 444 Occ=0.000000D+00 E= 6.722396D+00 MO Center= 1.6D+00, 7.9D-02, 2.8D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 -2.318254 9 N s 126 2.260440 5 C s 158 1.330801 6 C pz 283 0.859846 10 O dyz 157 -0.847582 6 C py 242 -0.828213 9 N s 477 0.816003 20 H s 127 0.775077 5 C px 281 0.771326 10 O dxz 202 0.758807 7 C dyz Vector 445 Occ=0.000000D+00 E= 6.731405D+00 MO Center= -1.8D+00, 1.1D+00, -1.6D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.010888 5 C s 372 -2.115053 14 N s 98 -1.198963 4 C px 97 1.108269 4 C s 100 -1.110348 4 C pz 10 1.044379 1 C s 370 0.961987 14 N py 70 -0.904604 3 C py 408 0.877093 15 O dyy 45 0.835381 2 O py Vector 446 Occ=0.000000D+00 E= 6.744041D+00 MO Center= 1.4D+00, 6.9D-01, 2.4D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.846637 7 C s 213 -2.268533 8 C s 155 -1.842953 6 C s 68 1.812032 3 C s 99 1.329710 4 C py 244 -1.273518 9 N py 127 1.076974 5 C px 129 1.016715 5 C pz 310 1.000436 11 O dxz 70 0.957828 3 C py Vector 447 Occ=0.000000D+00 E= 6.785801D+00 MO Center= -5.9D-01, 2.2D+00, -9.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.349723 4 C s 129 2.027709 5 C pz 68 -1.915089 3 C s 126 -1.842564 5 C s 128 -1.645842 5 C py 436 -1.634126 16 O dxz 157 -1.603104 6 C py 127 1.321218 5 C px 155 -1.268299 6 C s 158 1.240661 6 C pz Vector 448 Occ=0.000000D+00 E= 6.803520D+00 MO Center= 1.6D+00, 2.8D-01, 3.0D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 1.038296 11 O dxy 315 -0.739825 11 O dxy 281 -0.698588 10 O dxz 280 0.678826 10 O dxy 126 -0.618911 5 C s 257 -0.606508 9 N dxy 279 -0.518640 10 O dxx 339 0.508472 13 O s 286 -0.493671 10 O dxy 287 0.490958 10 O dxz Vector 449 Occ=0.000000D+00 E= 6.812788D+00 MO Center= -1.3D+00, 2.0D+00, -1.4D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.202685 16 O dyz 10 -1.049321 1 C s 97 1.043939 4 C s 435 -0.945583 16 O dxy 444 -0.834015 16 O dyz 127 0.664367 5 C px 115 0.658616 4 C dyz 441 0.648937 16 O dxy 68 -0.635861 3 C s 410 0.600388 15 O dzz Vector 450 Occ=0.000000D+00 E= 6.839001D+00 MO Center= 2.3D-01, 2.2D-01, 6.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 1.010476 11 O dxy 97 -0.846643 4 C s 315 -0.684706 11 O dxy 280 -0.678839 10 O dxy 68 0.490653 3 C s 47 0.481107 2 O dxx 286 0.447780 10 O dxy 51 0.442578 2 O dyz 48 -0.394671 2 O dxy 243 -0.396508 9 N px Vector 451 Occ=0.000000D+00 E= 6.846484D+00 MO Center= 2.2D-01, -2.6D-01, 4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.697685 5 C s 157 -1.466900 6 C py 184 -1.444121 7 C s 309 -0.748328 11 O dxy 128 -0.701529 5 C py 186 -0.684245 7 C py 133 0.671079 5 C pz 280 0.643489 10 O dxy 127 0.600316 5 C px 47 0.579931 2 O dxx Vector 452 Occ=0.000000D+00 E= 6.849484D+00 MO Center= -8.8D-01, 9.6D-01, -1.2D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.819692 4 C s 68 -1.585306 3 C s 99 -1.061324 4 C py 70 -0.982452 3 C py 157 0.654340 6 C py 410 0.548293 15 O dzz 405 -0.517955 15 O dxx 184 0.494274 7 C s 435 0.443005 16 O dxy 406 -0.412435 15 O dxy Vector 453 Occ=0.000000D+00 E= 6.863234D+00 MO Center= 1.3D-01, 1.5D+00, -3.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.379678 5 C s 157 -1.656294 6 C py 100 -1.266054 4 C pz 213 -1.185892 8 C s 99 -1.163061 4 C py 68 -1.066597 3 C s 155 -0.953977 6 C s 184 -0.865304 7 C s 70 -0.812753 3 C py 128 -0.810444 5 C py Vector 454 Occ=0.000000D+00 E= 6.897082D+00 MO Center= -1.3D+00, -1.2D+00, -2.0D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.365052 2 O dxy 126 1.042449 5 C s 54 -0.982356 2 O dxy 51 -0.722023 2 O dyz 52 -0.609372 2 O dzz 49 0.590560 2 O dxz 57 0.521230 2 O dyz 58 0.462367 2 O dzz 55 -0.426295 2 O dxz 25 -0.415824 1 C dxy Vector 455 Occ=0.000000D+00 E= 6.905026D+00 MO Center= 2.3D-01, 1.2D+00, 6.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 0.871990 6 C s 406 0.689595 15 O dxy 126 -0.684856 5 C s 312 -0.681991 11 O dyz 244 -0.676131 9 N py 99 -0.626258 4 C py 438 -0.607340 16 O dyz 213 0.581080 8 C s 435 -0.505654 16 O dxy 409 0.500316 15 O dyz Vector 456 Occ=0.000000D+00 E= 6.928607D+00 MO Center= 2.9D-01, 1.1D+00, 6.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.530932 7 C s 213 -1.018899 8 C s 68 0.844484 3 C s 157 0.802503 6 C py 126 0.720805 5 C s 406 0.717762 15 O dxy 435 -0.708547 16 O dxy 186 0.699839 7 C py 215 -0.625215 8 C py 260 -0.579429 9 N dyz Vector 457 Occ=0.000000D+00 E= 6.985365D+00 MO Center= 1.3D+00, 1.2D+00, 2.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 2.310726 5 C pz 126 -1.768184 5 C s 97 1.514803 4 C s 98 1.251024 4 C px 348 -1.150382 13 O dxy 368 1.136228 14 N s 349 -1.061458 13 O dxz 100 1.049292 4 C pz 39 -1.031083 2 O s 246 -0.974444 9 N s Vector 458 Occ=0.000000D+00 E= 7.047545D+00 MO Center= -7.0D-01, 1.1D+00, -1.1D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 2.678846 14 N s 372 2.270708 14 N s 97 -2.128917 4 C s 99 -1.526371 4 C py 39 1.453737 2 O s 370 -1.274695 14 N py 98 0.983661 4 C px 369 0.929718 14 N px 371 0.899738 14 N pz 100 0.868313 4 C pz Vector 459 Occ=0.000000D+00 E= 7.075291D+00 MO Center= -8.0D-01, -7.5D-01, -1.1D+00, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.431713 2 O s 85 -2.443309 3 C dyy 213 -2.169473 8 C s 97 -2.006136 4 C s 126 1.968754 5 C s 64 -1.928338 3 C s 93 1.794395 4 C s 184 1.790067 7 C s 114 1.642944 4 C dyy 43 1.575170 2 O s Vector 460 Occ=0.000000D+00 E= 7.080854D+00 MO Center= 1.3D+00, 8.2D-01, 9.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.439320 9 N s 158 -2.080434 6 C pz 245 -1.766305 9 N pz 126 -1.438339 5 C s 39 1.366446 2 O s 246 1.278473 9 N s 68 1.163507 3 C s 129 1.092601 5 C pz 157 -1.049576 6 C py 99 1.032043 4 C py Vector 461 Occ=0.000000D+00 E= 7.122548D+00 MO Center= 3.4D-01, 1.4D+00, 1.9D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.502149 14 N s 242 -2.716445 9 N s 129 -2.354800 5 C pz 99 -2.140406 4 C py 127 -1.806711 5 C px 97 -1.773296 4 C s 155 1.598967 6 C s 184 1.487016 7 C s 245 1.404255 9 N pz 246 -1.396824 9 N s Vector 462 Occ=0.000000D+00 E= 7.155218D+00 MO Center= 1.3D+00, 1.6D+00, -2.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 5.394021 13 O s 340 -1.967535 13 O px 155 -1.869198 6 C s 497 -1.721268 22 H s 351 1.657646 13 O dyz 128 -1.418052 5 C py 357 -1.338571 13 O dyz 127 -1.304694 5 C px 122 -1.246545 5 C s 213 -1.207042 8 C s Vector 463 Occ=0.000000D+00 E= 7.272071D+00 MO Center= 5.6D-01, 7.4D-01, 1.5D+00, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.833107 10 O s 246 2.563349 9 N s 300 2.079407 11 O s 372 1.861654 14 N s 126 -1.811989 5 C s 184 -1.751930 7 C s 397 1.722352 15 O s 426 1.707321 16 O s 245 -1.685932 9 N pz 158 -1.365962 6 C pz Vector 464 Occ=0.000000D+00 E= 7.278689D+00 MO Center= -3.3D-01, 1.4D+00, 1.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.812464 16 O s 372 2.290797 14 N s 246 -2.162694 9 N s 300 -2.080621 11 O s 397 1.846945 15 O s 271 -1.710410 10 O s 370 -1.699677 14 N py 428 -1.360952 16 O py 364 -1.219633 14 N s 302 1.058837 11 O py Vector 465 Occ=0.000000D+00 E= 7.284864D+00 MO Center= -1.1D+00, 1.4D+00, -9.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 -4.591729 15 O s 68 4.240296 3 C s 99 4.170963 4 C py 426 3.915161 16 O s 369 -3.147638 14 N px 371 -2.545524 14 N pz 370 -2.352257 14 N py 70 2.091971 3 C py 271 2.004672 10 O s 157 -1.885385 6 C py Vector 466 Occ=0.000000D+00 E= 7.307285D+00 MO Center= 1.1D+00, 7.1D-01, 2.3D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.042058 5 C s 244 4.998466 9 N py 157 -4.795707 6 C py 300 -4.800617 11 O s 271 4.458128 10 O s 184 -3.350093 7 C s 68 -2.971054 3 C s 397 1.989720 15 O s 302 1.919646 11 O py 426 -1.804479 16 O s Vector 467 Occ=0.000000D+00 E= 7.362717D+00 MO Center= -1.3D+00, -1.3D+00, -2.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.330481 2 O s 57 1.843667 2 O dyz 86 1.840898 3 C dyz 209 1.692880 8 C s 51 -1.631663 2 O dyz 213 -1.562169 8 C s 230 1.507389 8 C dyy 84 -1.450725 3 C dxz 83 1.406304 3 C dxy 64 -1.165103 3 C s Vector 468 Occ=0.000000D+00 E= 7.397391D+00 MO Center= 1.4D+00, 1.4D+00, -3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.758920 5 C s 343 -2.077965 13 O s 497 -1.837708 22 H s 341 1.692576 13 O py 129 -1.411041 5 C pz 354 -1.397857 13 O dxy 348 1.310545 13 O dxy 342 -1.263813 13 O pz 133 -1.190934 5 C pz 355 1.146226 13 O dxz Vector 469 Occ=0.000000D+00 E= 7.433949D+00 MO Center= -1.3D+00, -1.2D+00, -2.0D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.955859 8 C s 71 -2.963771 3 C pz 39 -2.685537 2 O s 68 -2.456114 3 C s 69 -2.273062 3 C px 42 -2.183291 2 O pz 64 1.895500 3 C s 41 -1.884112 2 O py 368 1.731302 14 N s 215 1.629673 8 C py Vector 470 Occ=0.000000D+00 E= 8.550308D+00 MO Center= 3.2D-01, -1.3D+00, 3.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 4.363798 7 C s 209 4.216277 8 C s 68 3.457983 3 C s 155 2.999419 6 C s 184 2.905366 7 C s 213 2.678406 8 C s 64 2.364703 3 C s 151 2.238667 6 C s 192 -1.960398 7 C dxx 195 -1.946737 7 C dyy Vector 471 Occ=0.000000D+00 E= 8.604417D+00 MO Center= -1.3D-01, -5.7D-01, -1.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.495863 3 C s 64 3.925554 3 C s 93 3.531987 4 C s 155 -3.046459 6 C s 97 2.965727 4 C s 180 -2.773268 7 C s 151 -2.641426 6 C s 76 -2.032465 3 C dxx 81 -2.030910 3 C dzz 79 -2.010264 3 C dyy Vector 472 Occ=0.000000D+00 E= 8.720282D+00 MO Center= -1.0D+00, -2.3D+00, -1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.481361 1 C s 6 4.713843 1 C s 29 -2.979296 1 C dzz 24 -2.961208 1 C dxx 21 -2.875460 1 C dyy 18 -2.855761 1 C dxx 23 -2.849713 1 C dzz 27 -2.820606 1 C dyy 43 -2.022017 2 O s 213 -1.882450 8 C s Vector 473 Occ=0.000000D+00 E= 8.736147D+00 MO Center= -7.5D-02, -7.1D-01, -2.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.098002 1 C s 97 -3.492755 4 C s 126 -3.460749 5 C s 155 -3.431808 6 C s 213 3.382699 8 C s 151 -3.032460 6 C s 209 2.921289 8 C s 93 -2.864984 4 C s 122 -2.761180 5 C s 372 2.753032 14 N s Vector 474 Occ=0.000000D+00 E= 8.773023D+00 MO Center= 3.2D-01, 3.2D-01, 2.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.075038 5 C s 122 4.552842 5 C s 213 3.422221 8 C s 143 -2.899567 5 C dyy 145 -2.880868 5 C dzz 140 -2.841517 5 C dxx 134 -2.783005 5 C dxx 137 -2.762477 5 C dyy 139 -2.762142 5 C dzz 97 -2.577789 4 C s Vector 475 Occ=0.000000D+00 E= 8.833135D+00 MO Center= -4.2D-02, -4.6D-01, -2.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.106958 3 C s 97 -6.914742 4 C s 155 4.950964 6 C s 184 -3.532287 7 C s 93 -2.960565 4 C s 151 2.630878 6 C s 64 2.600627 3 C s 372 2.539022 14 N s 180 -2.476699 7 C s 87 -2.057561 3 C dzz Vector 476 Occ=0.000000D+00 E= 8.929909D+00 MO Center= 2.6D-01, -1.0D+00, 2.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.036007 7 C s 213 -7.008343 8 C s 68 6.559164 3 C s 155 -6.170792 6 C s 97 -4.597882 4 C s 126 4.120174 5 C s 180 2.721925 7 C s 209 -2.581497 8 C s 151 -1.993429 6 C s 227 1.748519 8 C dxx Vector 477 Occ=0.000000D+00 E= 1.261429D+01 MO Center= 8.4D-01, 4.4D-01, 1.8D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.618040 9 N s 238 5.982421 9 N s 368 -3.421648 14 N s 364 -3.097434 14 N s 250 -2.875961 9 N dxx 255 -2.872707 9 N dzz 253 -2.853026 9 N dyy 259 -2.411622 9 N dyy 256 -2.383526 9 N dxx 261 -2.359636 9 N dzz Vector 478 Occ=0.000000D+00 E= 1.262949D+01 MO Center= -7.2D-01, 1.1D+00, -4.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 6.872232 14 N s 364 5.945210 14 N s 242 3.511406 9 N s 238 3.093981 9 N s 376 -2.869123 14 N dxx 379 -2.866282 14 N dyy 381 -2.868237 14 N dzz 387 -2.426470 14 N dzz 382 -2.410025 14 N dxx 385 -2.399546 14 N dyy Vector 479 Occ=0.000000D+00 E= 1.765395D+01 MO Center= 1.5D+00, 5.0D-01, 2.7D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 7.348889 9 N s 296 5.077555 11 O s 267 4.977980 10 O s 271 4.855455 10 O s 300 4.823857 11 O s 275 -4.201368 10 O s 304 -4.079881 11 O s 162 -2.595810 6 C pz 308 -2.223763 11 O dxx 311 -2.234347 11 O dyy Vector 480 Occ=0.000000D+00 E= 1.767666D+01 MO Center= -1.5D+00, 1.1D+00, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 7.312087 14 N s 393 4.829639 15 O s 397 4.845897 15 O s 401 -4.832772 15 O s 422 4.448660 16 O s 426 4.290032 16 O s 39 -3.807882 2 O s 35 -3.214981 2 O s 430 -3.166617 16 O s 405 -2.141383 15 O dxx Vector 481 Occ=0.000000D+00 E= 1.774215D+01 MO Center= 2.2D-01, 4.7D-01, -8.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 335 5.144705 13 O s 339 4.807609 13 O s 39 -4.678026 2 O s 35 -4.499565 2 O s 372 -3.888953 14 N s 430 3.104669 16 O s 426 -2.834195 16 O s 343 -2.561921 13 O s 422 -2.543994 16 O s 347 -2.262000 13 O dxx Vector 482 Occ=0.000000D+00 E= 1.777045D+01 MO Center= 1.8D-01, 5.1D-01, -8.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.410657 2 O s 335 4.976941 13 O s 339 4.875352 13 O s 35 4.377841 2 O s 426 2.875913 16 O s 372 2.850374 14 N s 343 -2.774542 13 O s 422 2.677245 16 O s 430 -2.348629 16 O s 246 -2.294020 9 N s Vector 483 Occ=0.000000D+00 E= 1.785141D+01 MO Center= 1.3D+00, 6.2D-01, 2.5D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -6.967951 11 O s 275 6.766390 10 O s 300 5.801663 11 O s 271 -5.444394 10 O s 248 5.321151 9 N py 296 4.987935 11 O s 267 -4.697569 10 O s 430 -2.702977 16 O s 426 2.269172 16 O s 308 -2.253838 11 O dxx Vector 484 Occ=0.000000D+00 E= 1.786149D+01 MO Center= -1.4D+00, 1.3D+00, -1.2D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 7.190193 15 O s 397 -6.021541 15 O s 430 -5.369880 16 O s 393 -5.262726 15 O s 426 4.734508 16 O s 422 4.128736 16 O s 374 3.271018 14 N py 373 3.089435 14 N px 275 -2.876193 10 O s 372 -2.397599 14 N s Vector 485 Occ=0.000000D+00 E= 3.496798D+01 MO Center= -6.0D-02, -1.5D+00, -3.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.737014 1 C s 213 3.848123 8 C s 180 3.353156 7 C s 209 3.324244 8 C s 68 2.940491 3 C s 126 2.856609 5 C s 43 -2.759061 2 O s 184 2.681956 7 C s 155 2.534007 6 C s 205 -2.462630 8 C s Vector 486 Occ=0.000000D+00 E= 3.516482D+01 MO Center= -8.5D-01, -2.3D+00, -1.6D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.973916 1 C s 6 4.097710 1 C s 2 -3.936785 1 C s 29 -3.081137 1 C dzz 24 -3.015840 1 C dxx 27 -2.857613 1 C dyy 180 -2.641475 7 C s 18 -2.431316 1 C dxx 21 -2.414568 1 C dyy 23 -2.419068 1 C dzz Vector 487 Occ=0.000000D+00 E= 3.564001D+01 MO Center= 3.8D-01, -1.2D+00, 3.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 6.404842 8 C s 184 -4.907898 7 C s 126 4.276926 5 C s 209 3.624303 8 C s 180 -3.120589 7 C s 97 -2.991656 4 C s 205 -3.003903 8 C s 155 -2.785282 6 C s 230 -2.773261 8 C dyy 176 2.541051 7 C s Vector 488 Occ=0.000000D+00 E= 3.572938D+01 MO Center= -4.5D-01, -5.6D-01, -6.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.060102 3 C s 64 4.241716 3 C s 93 3.955553 4 C s 97 3.875791 4 C s 60 -3.206886 3 C s 89 -2.856752 4 C s 213 -2.612704 8 C s 372 -2.496739 14 N s 85 -2.379462 3 C dyy 87 -2.120185 3 C dzz Vector 489 Occ=0.000000D+00 E= 3.588634D+01 MO Center= 4.1D-01, -3.6D-01, 6.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 8.616099 6 C s 97 -5.630131 4 C s 68 5.392132 3 C s 184 -4.306194 7 C s 151 3.939238 6 C s 147 -3.486270 6 C s 246 -3.279695 9 N s 174 -2.887810 6 C dzz 169 -2.637709 6 C dxx 172 -2.383347 6 C dyy Vector 490 Occ=0.000000D+00 E= 3.618746D+01 MO Center= 3.3D-01, 3.7D-01, 2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.737735 5 C s 122 5.507311 5 C s 118 -4.190793 5 C s 209 -3.301503 8 C s 145 -2.817354 5 C dzz 143 -2.801811 5 C dyy 134 -2.622461 5 C dxx 140 -2.602994 5 C dxx 137 -2.589342 5 C dyy 139 -2.597654 5 C dzz Vector 491 Occ=0.000000D+00 E= 3.630053D+01 MO Center= -1.4D-01, -5.0D-01, -1.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.534961 3 C s 97 -6.958076 4 C s 155 -4.999997 6 C s 184 3.971535 7 C s 93 -3.184145 4 C s 64 2.977771 3 C s 213 -2.968456 8 C s 372 2.896777 14 N s 89 2.732493 4 C s 60 -2.636140 3 C s Vector 492 Occ=0.000000D+00 E= 5.054520D+01 MO Center= 2.5D-01, 7.0D-01, 9.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.375904 9 N s 368 -5.529454 14 N s 238 4.042048 9 N s 364 -3.517206 14 N s 234 -3.393455 9 N s 360 2.951118 14 N s 256 -2.133730 9 N dxx 261 -2.115826 9 N dzz 259 -2.090837 9 N dyy 233 1.997244 9 N s Vector 493 Occ=0.000000D+00 E= 5.072482D+01 MO Center= -1.3D-01, 8.7D-01, 3.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 6.831356 14 N s 242 5.841918 9 N s 364 4.003688 14 N s 238 3.511479 9 N s 360 -3.404652 14 N s 234 -2.960592 9 N s 387 -2.193391 14 N dzz 382 -2.167063 14 N dxx 385 -2.164281 14 N dyy 359 1.999440 14 N s Vector 494 Occ=0.000000D+00 E= 6.716688D+01 MO Center= 1.5D+00, 4.6D-01, 2.7D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 8.344747 9 N s 271 5.049814 10 O s 300 4.813282 11 O s 275 -4.706191 10 O s 304 -4.387479 11 O s 267 3.506715 10 O s 296 3.445292 11 O s 162 -2.953081 6 C pz 263 -2.956732 10 O s 292 -2.897628 11 O s Vector 495 Occ=0.000000D+00 E= 6.734552D+01 MO Center= -1.3D+00, 1.7D+00, -1.3D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 9.316241 14 N s 401 -5.425286 15 O s 426 5.111813 16 O s 397 4.997027 15 O s 430 -4.180908 16 O s 422 3.502978 16 O s 393 3.383278 15 O s 418 -2.962387 16 O s 389 -2.871036 15 O s 104 2.428728 4 C pz Vector 496 Occ=0.000000D+00 E= 6.761758D+01 MO Center= 1.5D+00, 1.1D+00, 8.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.695255 13 O s 335 4.741134 13 O s 331 -3.993537 13 O s 343 -3.915041 13 O s 275 3.065960 10 O s 271 -2.754950 10 O s 330 2.467956 13 O s 356 -2.451558 13 O dyy 353 -2.435595 13 O dxx 358 -2.438297 13 O dzz Vector 497 Occ=0.000000D+00 E= 6.778337D+01 MO Center= -1.3D+00, 1.3D+00, -1.5D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -6.779917 16 O s 401 6.475232 15 O s 426 5.787601 16 O s 397 -5.109873 15 O s 39 3.995153 2 O s 374 3.596816 14 N py 422 3.347487 16 O s 418 -2.912237 16 O s 373 2.882035 14 N px 393 -2.880077 15 O s Vector 498 Occ=0.000000D+00 E= 6.784720D+01 MO Center= 1.5D+00, 6.4D-01, 2.6D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -8.114085 11 O s 275 7.801508 10 O s 248 6.316676 9 N py 300 6.145763 11 O s 271 -5.647666 10 O s 296 3.531095 11 O s 267 -3.203303 10 O s 292 -3.061364 11 O s 263 2.792706 10 O s 430 -2.421350 16 O s Vector 499 Occ=0.000000D+00 E= 6.803041D+01 MO Center= -1.4D+00, -6.5D-01, -1.9D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.493781 2 O s 401 -5.277258 15 O s 35 4.333772 2 O s 397 3.935693 15 O s 372 3.810719 14 N s 31 -3.763528 2 O s 213 -3.016076 8 C s 56 -2.469164 2 O dyy 58 -2.410879 2 O dzz 53 -2.389074 2 O dxx Final MO vectors ---------------- global array: alpha evecs[1:505,1:505], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 2 0.00009 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 3 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00001 4 0.00005 -0.00000 0.00003 0.00001 0.00000 0.00001 5 0.00010 0.00000 0.00001 0.00000 0.00001 0.00001 6 0.00328 0.00011 -0.00029 -0.00028 -0.00066 0.00001 7 -0.00027 -0.00004 -0.00005 0.00003 -0.00004 -0.00004 8 0.00078 0.00001 -0.00008 -0.00009 -0.00002 -0.00007 9 -0.00017 -0.00006 -0.00006 -0.00004 -0.00008 -0.00001 10 -0.01822 -0.00029 -0.00137 0.00049 0.00274 -0.00141 11 -0.00106 -0.00044 0.00023 0.00034 -0.00004 -0.00032 12 -0.00322 -0.00026 -0.00098 0.00008 0.00009 -0.00079 13 -0.00191 -0.00072 0.00001 -0.00010 -0.00022 -0.00018 14 -0.00518 -0.00383 -0.00829 -0.00625 0.00030 -0.00025 15 0.00020 -0.00199 -0.00060 0.00040 -0.00113 0.00022 16 -0.00171 -0.00028 -0.00175 -0.00143 0.00032 0.00005 17 -0.00019 -0.00273 -0.00186 -0.00016 -0.00172 -0.00031 18 0.00006 -0.00001 -0.00004 -0.00001 -0.00003 -0.00000 19 0.00006 0.00001 -0.00002 -0.00001 -0.00000 0.00001 20 -0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00001 21 0.00076 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 22 0.00042 0.00001 0.00000 -0.00001 -0.00000 0.00002 23 0.00011 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 24 0.00207 0.00003 -0.00018 -0.00007 -0.00040 -0.00009 25 -0.00078 -0.00003 0.00015 -0.00002 -0.00003 -0.00007 26 0.00089 0.00020 0.00000 -0.00004 0.00015 0.00002 27 0.00275 -0.00003 -0.00052 -0.00023 -0.00046 -0.00012 28 -0.00064 -0.00004 -0.00008 0.00007 0.00003 -0.00026 29 0.00226 0.00008 -0.00016 -0.00014 -0.00038 0.00001 30 0.55334 0.00000 -0.00001 -0.00000 0.00000 -0.00001 31 0.46163 0.00000 -0.00004 -0.00001 0.00001 -0.00003 32 0.00087 0.00000 0.00002 0.00001 0.00000 -0.00000 33 -0.00090 0.00000 -0.00004 -0.00000 -0.00000 -0.00001 34 0.00098 0.00001 0.00000 0.00001 0.00000 0.00001 35 0.02126 -0.00017 0.00021 -0.00015 -0.00005 -0.00061 36 -0.00084 -0.00002 -0.00006 -0.00005 -0.00002 -0.00000 37 0.00043 -0.00001 0.00020 0.00002 0.00001 0.00004 38 -0.00110 -0.00004 -0.00000 -0.00004 -0.00002 -0.00004 39 0.05479 0.00075 -0.00079 -0.00008 0.00003 0.00445 40 0.00283 0.00015 -0.00055 -0.00017 0.00016 0.00083 41 -0.00017 -0.00005 -0.00155 -0.00051 -0.00018 0.00004 42 0.00394 0.00023 -0.00117 -0.00051 0.00018 0.00100 43 -0.00752 0.00117 -0.00327 -0.00373 -0.00032 0.00273 44 0.00064 0.00013 -0.00149 -0.00079 -0.00045 0.00045 45 -0.00654 -0.00012 -0.00060 0.00064 0.00088 -0.00096 46 -0.00138 0.00021 -0.00167 -0.00053 -0.00037 -0.00006 47 -0.00787 0.00001 -0.00005 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-28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-pbe-121952.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 56 is plotted max element 0.20555167158716617 Task times cpu: 2.0s wall: 2.1s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-pbe-121952.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 57 is plotted max element 0.22710689036501375 Task times cpu: 2.0s wall: 2.1s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 900 900 2.53e+05 5579 1.76e+05 0 0 4.04e+04 number of processes/call 1.08e+00 2.91e+00 1.03e+00 0.00e+00 0.00e+00 bytes total: 1.95e+09 4.24e+08 9.96e+08 0.00e+00 0.00e+00 3.23e+05 bytes remote: 8.42e+08 3.42e+08 2.21e+08 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 7632792 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 24 53 current total bytes 0 0 maximum total bytes 169448 56723384 maximum total K-bytes 170 56724 maximum total M-bytes 1 57 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 4175.7s wall: 4185.1s # MYMACHINENAME: Eric Bylaska - arrow4.emsl.pnl.gov :MYMACHINENAME