different coufi SP RB3LYP 6-31G(d,p) Number of atoms I 90 Info1-9 I N= 9 98 97 0 0 0 111 1 18 -502 Charge I 0 Multiplicity I 1 Number of electrons I 470 Number of alpha electrons I 235 Number of beta electrons I 235 Number of basis functions I 1094 Number of independent functions I 1094 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Atomic numbers I N= 90 6 6 6 6 16 1 1 1 6 6 16 6 1 6 1 6 6 16 6 1 6 1 6 6 16 6 1 6 1 6 6 16 6 1 6 1 6 6 16 6 1 6 1 1 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 6 6 6 6 1 6 1 6 6 1 1 6 6 6 6 6 8 8 8 8 7 7 6 1 1 1 6 1 1 1 Nuclear charges R N= 90 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 1.60000000E+01 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 6.00000000E+00 1.60000000E+01 6.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 6.00000000E+00 6.00000000E+00 1.60000000E+01 6.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 6.00000000E+00 6.00000000E+00 1.60000000E+01 6.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 6.00000000E+00 6.00000000E+00 1.60000000E+01 6.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 6.00000000E+00 6.00000000E+00 1.60000000E+01 6.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 8.00000000E+00 8.00000000E+00 8.00000000E+00 8.00000000E+00 7.00000000E+00 7.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 270 5.10072798E+01 1.11737904E+01 6.61379773E+00 5.00489040E+01 8.75941540E+00 6.61430053E+00 4.73790235E+01 8.71312633E+00 6.61446497E+00 4.62932946E+01 1.11020185E+01 6.61410184E+00 4.86601343E+01 1.34366424E+01 6.61365806E+00 5.29673235E+01 1.17519894E+01 6.61354993E+00 5.12235923E+01 7.08353453E+00 6.61451588E+00 4.62779905E+01 6.98504747E+00 6.61484840E+00 4.36710603E+01 1.17707069E+01 6.61411715E+00 4.25961769E+01 1.41834320E+01 6.61426268E+00 4.13064732E+01 9.45277119E+00 6.61393018E+00 3.99593989E+01 1.41730343E+01 6.61425682E+00 4.37209123E+01 1.58943500E+01 6.61441767E+00 3.88991276E+01 1.17527040E+01 6.61411896E+00 3.88270655E+01 1.58805020E+01 6.61439876E+00 3.63101328E+01 1.10633076E+01 6.61410364E+00 3.52576109E+01 8.62737215E+00 6.61410589E+00 3.39035873E+01 1.33537915E+01 6.61405452E+00 3.26321110E+01 8.60321387E+00 6.61410003E+00 3.64039148E+01 6.93034760E+00 6.61413788E+00 3.15325845E+01 1.10178178E+01 6.61409058E+00 3.15194358E+01 6.88337865E+00 6.61412076E+00 2.89386517E+01 1.16588958E+01 6.61409058E+00 2.78391235E+01 1.40734997E+01 6.61411715E+00 2.65676489E+01 9.32292208E+00 6.61403786E+00 2.52136254E+01 1.40493414E+01 6.61411535E+00 2.89518004E+01 1.57933358E+01 6.61415096E+00 2.41611053E+01 1.16134087E+01 6.61408697E+00 2.40673215E+01 1.57463655E+01 6.61415096E+00 2.15721086E+01 1.09240096E+01 6.61408472E+00 2.05118373E+01 8.50367659E+00 6.61414914E+00 1.91647630E+01 1.32239424E+01 6.61397929E+00 1.78750594E+01 8.49328160E+00 6.61413427E+00 2.16441725E+01 6.79621110E+00 6.61422664E+00 1.68001778E+01 1.09060067E+01 6.61406220E+00 1.67503240E+01 6.78236313E+00 6.61420591E+00 1.41779417E+01 1.15746951E+01 6.61403786E+00 1.30922145E+01 1.39635873E+01 6.61428702E+00 1.18111019E+01 9.24007121E+00 6.61361614E+00 1.04223323E+01 1.39172982E+01 6.61421358E+00 1.41932440E+01 1.56916639E+01 6.61456681E+00 9.46395644E+00 1.15029232E+01 6.61390900E+00 9.24764578E+00 1.55931782E+01 6.61440641E+00 7.50391271E+00 1.09247224E+01 6.61380132E+00 9.51582778E+00 -2.36393034E+00 -5.40272701E-03 6.75362416E+00 -2.31899245E+00 -5.68807566E-04 5.41282955E+00 0.00000000E+00 1.06013636E-03 6.75362416E+00 2.31899245E+00 -5.68807566E-04 9.51582778E+00 2.36393034E+00 -5.40083729E-03 5.41219653E+00 -4.60169299E+00 -7.90094496E-03 2.69563569E+00 0.00000000E+00 -4.32747284E-04 1.36918599E+00 -2.35918137E+00 -1.10171034E-03 2.80134319E+00 -4.62199231E+00 -5.55390510E-03 1.36918599E+00 2.35918137E+00 -1.10171034E-03 2.80134319E+00 4.62199231E+00 -5.55390510E-03 5.41219653E+00 4.60169299E+00 -7.90094496E-03 6.48622972E+00 6.34808878E+00 -1.39046049E-02 1.84326911E+00 6.43110093E+00 -9.15005394E-03 6.48622972E+00 -6.34808878E+00 -1.39046049E-02 1.84326911E+00 -6.43110093E+00 -9.15194366E-03 -2.80134523E+00 4.62199231E+00 5.55012565E-03 -1.36918599E+00 2.35918137E+00 1.09982061E-03 -2.69563569E+00 0.00000000E+00 4.30857558E-04 -5.41219653E+00 4.60169299E+00 7.89905524E-03 -1.84326911E+00 6.43110093E+00 9.14816421E-03 -1.36918599E+00 -2.35918137E+00 1.09982061E-03 -6.48622972E+00 6.34808878E+00 1.39008254E-02 -5.41219653E+00 -4.60169299E+00 7.89905524E-03 -2.80134523E+00 -4.62199231E+00 5.55012565E-03 -6.48622972E+00 -6.34808878E+00 1.39008254E-02 -1.84326911E+00 -6.43110093E+00 9.14816421E-03 -5.41282955E+00 0.00000000E+00 -1.06202609E-03 -6.75362416E+00 -2.31899245E+00 5.66917840E-04 -9.51582596E+00 -2.36393034E+00 5.40083729E-03 -9.51582596E+00 2.36393034E+00 5.40083729E-03 -6.75362416E+00 2.31899245E+00 5.66917840E-04 -1.07820498E+01 -4.32508442E+00 3.43514416E-02 -1.07820498E+01 4.32508442E+00 3.43514416E-02 1.07820498E+01 -4.32508442E+00 -3.43514416E-02 1.07820517E+01 4.32508442E+00 -3.43514416E-02 -1.07355589E+01 0.00000000E+00 -3.15055141E-02 1.07355589E+01 0.00000000E+00 3.15130730E-02 -1.34960784E+01 0.00000000E+00 -4.85791897E-02 -1.41379881E+01 1.70616193E+00 -1.00239202E+00 -1.41379881E+01 -1.70616193E+00 -1.00239574E+00 -1.42500975E+01 -1.88972613E-06 1.88083686E+00 1.34960784E+01 0.00000000E+00 4.85924178E-02 1.41379863E+01 1.70616193E+00 1.00240712E+00 1.41379863E+01 -1.70616193E+00 1.00240903E+00 1.42501020E+01 -1.88972613E-06 -1.88082176E+00 Force Field I 0 Int Atom Types I N= 90 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MM charges R N= 90 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 90 12 12 12 12 32 1 1 1 12 12 32 12 1 12 1 12 12 32 12 1 12 1 12 12 32 12 1 12 1 12 12 32 12 1 12 1 12 12 32 12 1 12 1 1 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 12 12 12 12 1 12 1 12 12 1 1 12 12 12 12 12 16 16 16 16 14 14 12 1 1 1 12 1 1 1 Real atomic weights R N= 90 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 3.19720718E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.20000000E+01 3.19720718E+01 1.20000000E+01 1.00782504E+00 1.20000000E+01 1.00782504E+00 1.20000000E+01 1.20000000E+01 3.19720718E+01 1.20000000E+01 1.00782504E+00 1.20000000E+01 1.00782504E+00 1.20000000E+01 1.20000000E+01 3.19720718E+01 1.20000000E+01 1.00782504E+00 1.20000000E+01 1.00782504E+00 1.20000000E+01 1.20000000E+01 3.19720718E+01 1.20000000E+01 1.00782504E+00 1.20000000E+01 1.00782504E+00 1.20000000E+01 1.20000000E+01 3.19720718E+01 1.20000000E+01 1.00782504E+00 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.00782504E+00 1.20000000E+01 1.00782504E+00 1.20000000E+01 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.59949146E+01 1.59949146E+01 1.59949146E+01 1.59949146E+01 1.40030740E+01 1.40030740E+01 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 Atom fragment info I N= 90 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 90 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 90 0 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 0 0 0 1 0 1 0 0 0 0 1 0 1 0 0 0 0 1 0 1 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 1 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 2 2 0 1 1 1 0 1 1 1 Nuclear ZEff R N= 90 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -1.36000000E+01 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -3.60000000E+00 -1.36000000E+01 -3.60000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 -3.60000000E+00 -3.60000000E+00 -1.36000000E+01 -3.60000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 -3.60000000E+00 -3.60000000E+00 -1.36000000E+01 -3.60000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 -3.60000000E+00 -3.60000000E+00 -1.36000000E+01 -3.60000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 -3.60000000E+00 -3.60000000E+00 -1.36000000E+01 -3.60000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -5.60000000E+00 -5.60000000E+00 -5.60000000E+00 -5.60000000E+00 -4.55000000E+00 -4.55000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 Nuclear QMom R N= 90 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.04400000E+00 2.04400000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 90 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 0.00000000E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.03761000E-01 4.03761000E-01 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 MicOpt I N= 90 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 Number of contracted shells I 338 Number of primitive shells I 858 Pure/Cartesian d shells I 1 Pure/Cartesian f shells I 0 Highest angular momentum I 2 Largest degree of contraction I 6 Shell types I N= 338 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 -1 2 0 0 1 0 0 1 0 0 1 0 -1 -1 2 0 -1 -1 2 0 -1 -1 -1 2 0 -1 -1 2 0 0 1 0 -1 -1 2 0 0 1 0 -1 -1 2 0 -1 -1 2 0 -1 -1 -1 2 0 -1 -1 2 0 0 1 0 -1 -1 2 0 0 1 0 -1 -1 2 0 -1 -1 2 0 -1 -1 -1 2 0 -1 -1 2 0 0 1 0 -1 -1 2 0 0 1 0 -1 -1 2 0 -1 -1 2 0 -1 -1 -1 2 0 -1 -1 2 0 0 1 0 -1 -1 2 0 0 1 0 -1 -1 2 0 -1 -1 2 0 -1 -1 -1 2 0 -1 -1 2 0 0 1 0 -1 -1 2 0 0 1 0 0 1 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 0 1 0 0 1 0 0 1 0 0 1 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 0 1 0 -1 -1 2 0 0 1 0 -1 -1 2 0 -1 -1 2 0 0 1 0 0 1 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 0 1 0 0 1 0 0 1 0 -1 -1 2 0 0 1 0 0 1 0 0 1 Number of primitives per shell I N= 338 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 6 3 1 1 3 1 1 3 1 1 3 1 1 6 3 1 1 6 3 1 1 6 6 3 1 1 6 3 1 1 3 1 1 6 3 1 1 3 1 1 6 3 1 1 6 3 1 1 6 6 3 1 1 6 3 1 1 3 1 1 6 3 1 1 3 1 1 6 3 1 1 6 3 1 1 6 6 3 1 1 6 3 1 1 3 1 1 6 3 1 1 3 1 1 6 3 1 1 6 3 1 1 6 6 3 1 1 6 3 1 1 3 1 1 6 3 1 1 3 1 1 6 3 1 1 6 3 1 1 6 6 3 1 1 6 3 1 1 3 1 1 6 3 1 1 3 1 1 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 3 1 1 3 1 1 3 1 1 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 3 1 1 6 3 1 1 3 1 1 6 3 1 1 6 3 1 1 3 1 1 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 3 1 1 3 1 1 3 1 1 6 3 1 1 3 1 1 3 1 1 3 1 1 Shell to atom map I N= 338 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 12 12 12 12 13 13 13 14 14 14 14 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 19 19 19 19 20 20 20 21 21 21 21 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 26 26 26 26 27 27 27 28 28 28 28 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 33 33 33 33 34 34 34 35 35 35 35 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 39 40 40 40 40 41 41 41 42 42 42 42 43 43 43 44 44 44 45 45 45 45 46 46 46 46 47 47 47 47 48 48 48 48 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 57 57 57 58 58 58 59 59 59 60 60 60 61 61 61 61 62 62 62 62 63 63 63 63 64 64 64 64 65 65 65 66 66 66 66 67 67 67 68 68 68 68 69 69 69 69 70 70 70 71 71 71 72 72 72 72 73 73 73 73 74 74 74 74 75 75 75 75 76 76 76 76 77 77 77 77 78 78 78 78 79 79 79 79 80 80 80 80 81 81 81 81 82 82 82 82 83 83 83 83 84 84 84 85 85 85 86 86 86 87 87 87 87 88 88 88 89 89 89 90 90 90 Primitive exponents R N= 858 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 2.19171000E+04 3.30149000E+03 7.54146000E+02 2.12711000E+02 6.79896000E+01 2.30515000E+01 4.23735000E+02 1.00710000E+02 3.21599000E+01 1.18079000E+01 4.63110000E+00 1.87025000E+00 2.61584000E+00 9.22167000E-01 3.41287000E-01 1.17167000E-01 6.50000000E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 2.19171000E+04 3.30149000E+03 7.54146000E+02 2.12711000E+02 6.79896000E+01 2.30515000E+01 4.23735000E+02 1.00710000E+02 3.21599000E+01 1.18079000E+01 4.63110000E+00 1.87025000E+00 2.61584000E+00 9.22167000E-01 3.41287000E-01 1.17167000E-01 6.50000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 2.19171000E+04 3.30149000E+03 7.54146000E+02 2.12711000E+02 6.79896000E+01 2.30515000E+01 4.23735000E+02 1.00710000E+02 3.21599000E+01 1.18079000E+01 4.63110000E+00 1.87025000E+00 2.61584000E+00 9.22167000E-01 3.41287000E-01 1.17167000E-01 6.50000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 2.19171000E+04 3.30149000E+03 7.54146000E+02 2.12711000E+02 6.79896000E+01 2.30515000E+01 4.23735000E+02 1.00710000E+02 3.21599000E+01 1.18079000E+01 4.63110000E+00 1.87025000E+00 2.61584000E+00 9.22167000E-01 3.41287000E-01 1.17167000E-01 6.50000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 2.19171000E+04 3.30149000E+03 7.54146000E+02 2.12711000E+02 6.79896000E+01 2.30515000E+01 4.23735000E+02 1.00710000E+02 3.21599000E+01 1.18079000E+01 4.63110000E+00 1.87025000E+00 2.61584000E+00 9.22167000E-01 3.41287000E-01 1.17167000E-01 6.50000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 2.19171000E+04 3.30149000E+03 7.54146000E+02 2.12711000E+02 6.79896000E+01 2.30515000E+01 4.23735000E+02 1.00710000E+02 3.21599000E+01 1.18079000E+01 4.63110000E+00 1.87025000E+00 2.61584000E+00 9.22167000E-01 3.41287000E-01 1.17167000E-01 6.50000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 5.48467166E+03 8.25234946E+02 1.88046958E+02 5.29645000E+01 1.68975704E+01 5.79963534E+00 1.55396162E+01 3.59993359E+00 1.01376175E+00 2.70005823E-01 8.00000000E-01 5.48467166E+03 8.25234946E+02 1.88046958E+02 5.29645000E+01 1.68975704E+01 5.79963534E+00 1.55396162E+01 3.59993359E+00 1.01376175E+00 2.70005823E-01 8.00000000E-01 5.48467166E+03 8.25234946E+02 1.88046958E+02 5.29645000E+01 1.68975704E+01 5.79963534E+00 1.55396162E+01 3.59993359E+00 1.01376175E+00 2.70005823E-01 8.00000000E-01 5.48467166E+03 8.25234946E+02 1.88046958E+02 5.29645000E+01 1.68975704E+01 5.79963534E+00 1.55396162E+01 3.59993359E+00 1.01376175E+00 2.70005823E-01 8.00000000E-01 4.17351146E+03 6.27457911E+02 1.42902093E+02 4.02343293E+01 1.28202129E+01 4.39043701E+00 1.16263619E+01 2.71627981E+00 7.72218397E-01 2.12031498E-01 8.00000000E-01 4.17351146E+03 6.27457911E+02 1.42902093E+02 4.02343293E+01 1.28202129E+01 4.39043701E+00 1.16263619E+01 2.71627981E+00 7.72218397E-01 2.12031498E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 1.87311370E+01 2.82539436E+00 6.40121692E-01 1.61277759E-01 1.10000000E+00 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 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1.83473713E-03 1.40373228E-02 6.88426223E-02 2.32184443E-01 4.67941348E-01 3.62311985E-01 -1.19332420E-01 -1.60854152E-01 1.14345644E+00 1.00000000E+00 1.00000000E+00 3.34946043E-02 2.34726953E-01 8.13757326E-01 1.00000000E+00 1.00000000E+00 3.34946043E-02 2.34726953E-01 8.13757326E-01 1.00000000E+00 1.00000000E+00 3.34946043E-02 2.34726953E-01 8.13757326E-01 1.00000000E+00 1.00000000E+00 P(S=P) Contraction coefficients R N= 858 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 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0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.08742682E-02 3.39752839E-01 7.27158577E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.08742682E-02 3.39752839E-01 7.27158577E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.08742682E-02 3.39752839E-01 7.27158577E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.08742682E-02 3.39752839E-01 7.27158577E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.75797439E-02 3.23907296E-01 7.40895140E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.75797439E-02 3.23907296E-01 7.40895140E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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4.32508442E+00 3.43514416E-02 -1.07820498E+01 4.32508442E+00 3.43514416E-02 1.07820498E+01 -4.32508442E+00 -3.43514416E-02 1.07820498E+01 -4.32508442E+00 -3.43514416E-02 1.07820498E+01 -4.32508442E+00 -3.43514416E-02 1.07820498E+01 -4.32508442E+00 -3.43514416E-02 1.07820517E+01 4.32508442E+00 -3.43514416E-02 1.07820517E+01 4.32508442E+00 -3.43514416E-02 1.07820517E+01 4.32508442E+00 -3.43514416E-02 1.07820517E+01 4.32508442E+00 -3.43514416E-02 -1.07355589E+01 0.00000000E+00 -3.15055141E-02 -1.07355589E+01 0.00000000E+00 -3.15055141E-02 -1.07355589E+01 0.00000000E+00 -3.15055141E-02 -1.07355589E+01 0.00000000E+00 -3.15055141E-02 1.07355589E+01 0.00000000E+00 3.15130730E-02 1.07355589E+01 0.00000000E+00 3.15130730E-02 1.07355589E+01 0.00000000E+00 3.15130730E-02 1.07355589E+01 0.00000000E+00 3.15130730E-02 -1.34960784E+01 0.00000000E+00 -4.85791897E-02 -1.34960784E+01 0.00000000E+00 -4.85791897E-02 -1.34960784E+01 0.00000000E+00 -4.85791897E-02 -1.34960784E+01 0.00000000E+00 -4.85791897E-02 -1.41379881E+01 1.70616193E+00 -1.00239202E+00 -1.41379881E+01 1.70616193E+00 -1.00239202E+00 -1.41379881E+01 1.70616193E+00 -1.00239202E+00 -1.41379881E+01 -1.70616193E+00 -1.00239574E+00 -1.41379881E+01 -1.70616193E+00 -1.00239574E+00 -1.41379881E+01 -1.70616193E+00 -1.00239574E+00 -1.42500975E+01 -1.88972613E-06 1.88083686E+00 -1.42500975E+01 -1.88972613E-06 1.88083686E+00 -1.42500975E+01 -1.88972613E-06 1.88083686E+00 1.34960784E+01 0.00000000E+00 4.85924178E-02 1.34960784E+01 0.00000000E+00 4.85924178E-02 1.34960784E+01 0.00000000E+00 4.85924178E-02 1.34960784E+01 0.00000000E+00 4.85924178E-02 1.41379863E+01 1.70616193E+00 1.00240712E+00 1.41379863E+01 1.70616193E+00 1.00240712E+00 1.41379863E+01 1.70616193E+00 1.00240712E+00 1.41379863E+01 -1.70616193E+00 1.00240903E+00 1.41379863E+01 -1.70616193E+00 1.00240903E+00 1.41379863E+01 -1.70616193E+00 1.00240903E+00 1.42501020E+01 -1.88972613E-06 -1.88082176E+00 1.42501020E+01 -1.88972613E-06 -1.88082176E+00 1.42501020E+01 -1.88972613E-06 -1.88082176E+00 Constraint Structure R N= 270 5.10072798E+01 1.11737904E+01 6.61379773E+00 5.00489040E+01 8.75941540E+00 6.61430053E+00 4.73790235E+01 8.71312633E+00 6.61446497E+00 4.62932946E+01 1.11020185E+01 6.61410184E+00 4.86601343E+01 1.34366424E+01 6.61365806E+00 5.29673235E+01 1.17519894E+01 6.61354993E+00 5.12235923E+01 7.08353453E+00 6.61451588E+00 4.62779905E+01 6.98504747E+00 6.61484840E+00 4.36710603E+01 1.17707069E+01 6.61411715E+00 4.25961769E+01 1.41834320E+01 6.61426268E+00 4.13064732E+01 9.45277119E+00 6.61393018E+00 3.99593989E+01 1.41730343E+01 6.61425682E+00 4.37209123E+01 1.58943500E+01 6.61441767E+00 3.88991276E+01 1.17527040E+01 6.61411896E+00 3.88270655E+01 1.58805020E+01 6.61439876E+00 3.63101328E+01 1.10633076E+01 6.61410364E+00 3.52576109E+01 8.62737215E+00 6.61410589E+00 3.39035873E+01 1.33537915E+01 6.61405452E+00 3.26321110E+01 8.60321387E+00 6.61410003E+00 3.64039148E+01 6.93034760E+00 6.61413788E+00 3.15325845E+01 1.10178178E+01 6.61409058E+00 3.15194358E+01 6.88337865E+00 6.61412076E+00 2.89386517E+01 1.16588958E+01 6.61409058E+00 2.78391235E+01 1.40734997E+01 6.61411715E+00 2.65676489E+01 9.32292208E+00 6.61403786E+00 2.52136254E+01 1.40493414E+01 6.61411535E+00 2.89518004E+01 1.57933358E+01 6.61415096E+00 2.41611053E+01 1.16134087E+01 6.61408697E+00 2.40673215E+01 1.57463655E+01 6.61415096E+00 2.15721086E+01 1.09240096E+01 6.61408472E+00 2.05118373E+01 8.50367659E+00 6.61414914E+00 1.91647630E+01 1.32239424E+01 6.61397929E+00 1.78750594E+01 8.49328160E+00 6.61413427E+00 2.16441725E+01 6.79621110E+00 6.61422664E+00 1.68001778E+01 1.09060067E+01 6.61406220E+00 1.67503240E+01 6.78236313E+00 6.61420591E+00 1.41779417E+01 1.15746951E+01 6.61403786E+00 1.30922145E+01 1.39635873E+01 6.61428702E+00 1.18111019E+01 9.24007121E+00 6.61361614E+00 1.04223323E+01 1.39172982E+01 6.61421358E+00 1.41932440E+01 1.56916639E+01 6.61456681E+00 9.46395644E+00 1.15029232E+01 6.61390900E+00 9.24764578E+00 1.55931782E+01 6.61440641E+00 7.50391271E+00 1.09247224E+01 6.61380132E+00 9.51582778E+00 -2.36393034E+00 -5.40272701E-03 6.75362416E+00 -2.31899245E+00 -5.68807566E-04 5.41282955E+00 0.00000000E+00 1.06013636E-03 6.75362416E+00 2.31899245E+00 -5.68807566E-04 9.51582778E+00 2.36393034E+00 -5.40083729E-03 5.41219653E+00 -4.60169299E+00 -7.90094496E-03 2.69563569E+00 0.00000000E+00 -4.32747284E-04 1.36918599E+00 -2.35918137E+00 -1.10171034E-03 2.80134319E+00 -4.62199231E+00 -5.55390510E-03 1.36918599E+00 2.35918137E+00 -1.10171034E-03 2.80134319E+00 4.62199231E+00 -5.55390510E-03 5.41219653E+00 4.60169299E+00 -7.90094496E-03 6.48622972E+00 6.34808878E+00 -1.39046049E-02 1.84326911E+00 6.43110093E+00 -9.15005394E-03 6.48622972E+00 -6.34808878E+00 -1.39046049E-02 1.84326911E+00 -6.43110093E+00 -9.15194366E-03 -2.80134523E+00 4.62199231E+00 5.55012565E-03 -1.36918599E+00 2.35918137E+00 1.09982061E-03 -2.69563569E+00 0.00000000E+00 4.30857558E-04 -5.41219653E+00 4.60169299E+00 7.89905524E-03 -1.84326911E+00 6.43110093E+00 9.14816421E-03 -1.36918599E+00 -2.35918137E+00 1.09982061E-03 -6.48622972E+00 6.34808878E+00 1.39008254E-02 -5.41219653E+00 -4.60169299E+00 7.89905524E-03 -2.80134523E+00 -4.62199231E+00 5.55012565E-03 -6.48622972E+00 -6.34808878E+00 1.39008254E-02 -1.84326911E+00 -6.43110093E+00 9.14816421E-03 -5.41282955E+00 0.00000000E+00 -1.06202609E-03 -6.75362416E+00 -2.31899245E+00 5.66917840E-04 -9.51582596E+00 -2.36393034E+00 5.40083729E-03 -9.51582596E+00 2.36393034E+00 5.40083729E-03 -6.75362416E+00 2.31899245E+00 5.66917840E-04 -1.07820498E+01 -4.32508442E+00 3.43514416E-02 -1.07820498E+01 4.32508442E+00 3.43514416E-02 1.07820498E+01 -4.32508442E+00 -3.43514416E-02 1.07820517E+01 4.32508442E+00 -3.43514416E-02 -1.07355589E+01 0.00000000E+00 -3.15055141E-02 1.07355589E+01 0.00000000E+00 3.15130730E-02 -1.34960784E+01 0.00000000E+00 -4.85791897E-02 -1.41379881E+01 1.70616193E+00 -1.00239202E+00 -1.41379881E+01 -1.70616193E+00 -1.00239574E+00 -1.42500975E+01 -1.88972613E-06 1.88083686E+00 1.34960784E+01 0.00000000E+00 4.85924178E-02 1.41379863E+01 1.70616193E+00 1.00240712E+00 1.41379863E+01 -1.70616193E+00 1.00240903E+00 1.42501020E+01 -1.88972613E-06 -1.88082176E+00 Num ILSW I 100 ILSW I N= 100 0 1 0 0 2 0 0 0 0 0 402 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 100000 8193 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 4 40 0 0 0 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Num RLSW I 40 RLSW R N= 40 8.00000000E-01 7.20000000E-01 1.00000000E+00 8.10000000E-01 2.00000000E-01 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 MxBond I 4 NBond I N= 90 3 3 3 3 2 1 1 1 3 3 2 3 1 3 1 3 3 2 3 1 3 1 3 3 2 3 1 3 1 3 3 2 3 1 3 1 3 3 2 3 1 3 1 1 3 3 3 3 3 3 3 3 3 3 3 3 1 1 1 1 3 3 3 3 1 3 1 3 3 1 1 3 3 3 3 3 1 1 1 1 3 3 4 1 1 1 4 1 1 1 IBond I N= 360 2 5 6 0 1 3 7 0 2 4 8 0 3 5 9 0 1 4 0 0 1 0 0 0 2 0 0 0 3 0 0 0 4 10 11 0 9 12 13 0 9 14 0 0 10 14 15 0 10 0 0 0 11 12 16 0 12 0 0 0 14 17 18 0 16 19 20 0 16 21 0 0 17 21 22 0 17 0 0 0 18 19 23 0 19 0 0 0 21 24 25 0 23 26 27 0 23 28 0 0 24 28 29 0 24 0 0 0 25 26 30 0 26 0 0 0 28 31 32 0 30 33 34 0 30 35 0 0 31 35 36 0 31 0 0 0 32 33 37 0 33 0 0 0 35 38 39 0 37 40 41 0 37 42 0 0 38 42 43 0 38 0 0 0 39 40 44 0 40 0 0 0 42 0 0 0 46 79 82 0 45 47 50 0 46 48 51 0 47 49 56 0 48 80 82 0 46 53 59 0 47 52 54 0 51 53 66 0 50 52 60 0 51 55 62 0 54 56 58 0 48 55 57 0 56 0 0 0 55 0 0 0 50 0 0 0 53 0 0 0 62 64 65 0 54 61 63 0 62 66 72 0 61 67 76 0 61 0 0 0 52 63 69 0 64 0 0 0 69 70 73 0 66 68 71 0 68 0 0 0 69 0 0 0 63 73 76 0 68 72 74 0 73 77 81 0 76 78 81 0 64 72 75 0 74 0 0 0 75 0 0 0 45 0 0 0 49 0 0 0 74 75 83 0 45 49 87 0 81 84 85 86 83 0 0 0 83 0 0 0 83 0 0 0 82 88 89 90 87 0 0 0 87 0 0 0 87 0 0 0 RBond R N= 360 1.50000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.50000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 0.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.50000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.50000000E+00 1.50000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 0.00000000E+00 1.50000000E+00 1.50000000E+00 1.00000000E+00 0.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Virial Ratio R 2.006410203624391E+00 SCF Energy R -4.721857864609126E+03 Total Energy R -4.721857864609126E+03 RMS Density R 5.133329248402028E-09 External E-field R N= 35 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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