------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.135296946463327 # Functions: 2 PQN / Exponent / Coefficient 1 0.225528406256E+01 0.907615286821E+00 1 0.127505884381E+03 0.923847131791E-01 Fitting Quadratic Error: 0.043691360956310 # Functions: 3 PQN / Exponent / Coefficient 1 0.192723042578E+01 0.874426955112E+00 1 0.346944659332E+03 0.214667280484E-01 1 0.624346637398E+02 0.104106316839E+00 Fitting Quadratic Error: 0.005062625023643 # Functions: 4 PQN / Exponent / Coefficient 1 0.223756637215E+00 0.421443914823E+00 1 0.382820345552E+01 0.471049909105E+00 1 0.442408862883E+03 0.140692678095E-01 1 0.808292835880E+02 0.934369082622E-01 Fitting Quadratic Error: 0.000456944279724 # Functions: 5 PQN / Exponent / Coefficient 1 0.361451144211E+01 0.478831971088E+00 1 0.203232522123E+00 0.407091911330E+00 1 0.642302360554E+02 0.852748018285E-01 1 0.241672185606E+03 0.270948640067E-01 1 0.140780726438E+04 0.170645174514E-02 Fitting Quadratic Error: 0.000078663167560 # Functions: 6 PQN / Exponent / Coefficient 1 0.327702351271E+01 0.474363791587E+00 1 0.180890721930E+00 0.388878593667E+00 1 0.139782420017E+02 0.316630476470E-01 1 0.727234215412E+02 0.804346325159E-01 1 0.261365696809E+03 0.230705810710E-01 1 0.144630796075E+04 0.158935351339E-02 Fitting Quadratic Error: 0.000011603783638 # Functions: 7 PQN / Exponent / Coefficient 1 0.293756899348E+01 0.423982034592E+00 1 0.169749484478E+00 0.378235018903E+00 1 0.686996239026E+01 0.866515051421E-01 1 0.615030388120E+02 0.715143349448E-01 1 0.148751313029E+03 0.273902018165E-01 1 0.361302980630E+03 0.111549393433E-01 1 0.174736853451E+04 0.107196525506E-02 Fitting Quadratic Error: 0.000010176972939 # Functions: 8 PQN / Exponent / Coefficient 1 0.263041365707E+01 0.343216391183E+00 1 0.164462584694E+00 0.372664237107E+00 1 0.403125180561E+02 0.283046567472E-01 1 0.851322323139E+02 0.656597072225E-01 1 0.292076579916E+03 0.192248963881E-01 1 0.161723190096E+04 0.743444575512E-03 1 0.161723976268E+04 0.541353125552E-03 1 0.521498970791E+01 0.169645313552E+00 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** PHOSPHORUS [Ne]3S(2)3P(3) 4S Z=15 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 3 2 0 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.30447070E+04 0.45895743E+03 0.10361743E+03 0.27664563E+02 0.18372625E-01 0.12792531E+00 0.45213938E+00 0.53850968E+00 Function: 2 1 2 3 0.41537058E+02 0.41005230E+01 0.16011183E+01 -0.94951948E-01 0.59196060E+00 0.47778773E+00 Function: 3 1 2 0.26514163E+00 0.94653632E-01 0.73168460E+00 0.30652790E+00 >>>Symmetry p Function: 4 1 2 3 4 0.98142850E+02 0.22451232E+02 0.65809540E+01 0.20362872E+01 0.34423008E-01 0.20337596E+00 0.50691679E+00 0.45366005E+00 Function: 5 1 2 0.46625546E+00 0.13377953E+00 0.46720550E+00 0.63679199E+00 >>>Symmetry d ** HF RESULTS ** Electronic Energy : -0.340295345784952880D+03 Total Potential Energy: -0.680470748788746080D+03 Kinetic Energy : 0.340175403003793240D+03 One Electron Potential: 0.540850304628048080D+02 Virial : -0.200035259098718040D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.79827254E+02 -0.74976014E+01 -0.68696608E+00 LCAO coefficients 0.99252211E+00 0.29447122E+00 -0.72917689E-01 0.28493482E-01 -0.10295089E+01 0.48875676E+00 -0.52586593E-02 -0.13712139E-01 -0.11020635E+01 >>>Symmetry p Orbital Energies -0.53837126E+01 -0.38824205E+00 LCAO coefficients -0.99457596E+00 -0.24810380E+00 -0.23488679E-01 0.10247854E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.143617391E+00-0.828051607E-01 0.173277829E+00 0.189607349E-01-0.139913078E+00 0.161967943E+00 0.407983633E+00-0.830122413E-01 0.210257712E+00