------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001212940714090 # Functions: 6 PQN / Exponent / Coefficient 1 0.796568540561E+01 0.364746802230E+00 1 0.616817581645E+00 0.482313943827E+00 1 0.761102501554E+02 0.122531268402E+00 1 0.904445946373E+03 0.234944613551E-01 1 0.319357673542E+04 0.647996798400E-02 1 0.177560004677E+05 0.433556201126E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** TIN [Kr]5S(2)4D(10)5P(2) 3P Z=50 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 4 2 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.37500120E+05 0.56507667E+04 0.12829297E+04 0.34647566E+03 0.16611702E-01 0.11693278E+00 0.43179426E+00 0.56562307E+00 Function: 2 1 2 3 0.51714578E+03 0.59381243E+02 0.25998904E+02 -0.11352981E+00 0.65496311E+00 0.41638686E+00 Function: 3 1 2 0.50538715E+02 0.74699637E+01 0.26337632E+00 -0.11198490E+01 Function: 4 1 2 0.91443253E+01 0.12740853E+01 -0.27790630E+00 0.11192537E+01 Function: 5 1 2 0.16049160E+00 0.64943081E-01 -0.63361453E+00 -0.40084332E+00 >>>Symmetry p Function: 6 1 2 3 4 0.17419317E+04 0.40988976E+03 0.12846001E+03 0.44671066E+02 0.24593983E-01 0.16624600E+00 0.49445982E+00 0.47583682E+00 Function: 7 1 2 0.18809895E+02 0.72146360E+01 0.47143026E+00 0.59410385E+00 Function: 8 1 2 0.26530722E+01 0.98668014E+00 0.54593453E+00 0.52453289E+00 Function: 9 1 2 0.21796899E+00 0.69115541E-01 0.46351518E+00 0.62648971E+00 >>>Symmetry d Function: 10 1 2 3 4 0.20271614E+03 0.58682599E+02 0.20482878E+02 0.73244207E+01 0.39492638E-01 0.22576747E+00 0.53044940E+00 0.41956173E+00 Function: 11 1 2 0.33239295E+01 0.94210673E+00 0.48375569E+00 0.65904960E+00 ** HF RESULTS ** Electronic Energy : -0.601777412683496720D+04 Total Potential Energy: -0.120348384865652580D+05 Kinetic Energy : 0.601706435973029120D+04 One Electron Potential: 0.286300069910584920D+03 Virial : -0.200011795903487840D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.10397964E+04 -0.15687615E+03 -0.31508196E+02 -0.54438053E+01 -0.46038589E+0 LCAO coefficients 0.98777746E+00 0.35127810E+00 0.15730175E+00 -0.68714659E-01 0.18559725E-0 0.38820686E-01 -0.10418224E+01 -0.54972740E+00 0.25805421E+00 -0.90660298E-0 0.11361740E-01 0.16757457E-01 -0.10938807E+01 0.63974726E+00 -0.14905525E+0 0.37374746E-02 0.16675384E-02 0.65872903E-01 0.11042261E+01 -0.59411948E+0 0.87376179E-03 0.30951576E-03 0.81662043E-02 -0.41440580E-01 -0.11242294E+0 >>>Symmetry p Orbital Energies -0.14644899E+03 -0.27140022E+02 -0.39093449E+01 -0.25670929E+00 LCAO coefficients -0.98085360E+00 -0.50241812E+00 -0.21376753E+00 -0.47843369E-01 -0.44205814E-01 0.10827429E+01 0.65481809E+00 0.15388508E+00 0.71912339E-02 0.41710953E-01 -0.11418133E+01 -0.34532583E+00 -0.11854750E-02 -0.41078493E-02 -0.17691656E-01 0.10399171E+01 >>>Symmetry d Orbital Energies -0.19110077E+02 -0.12834901E+01 LCAO coefficients -0.99129868E+00 -0.34811655E+00 -0.27269256E-01 0.10502926E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.451564244E-01-0.346808796E-01 0.585564950E-01-0.161349110E-01 0.610337478E-01 0.651391582E-01-0.578109824E-02 0.240807128E-01 0.578396442E-01 0.630659686E-01 -0.126091572E-02 0.691610614E-02 0.105714440E-01 0.498166810E-01 0.506270612E-01 0.151314876E+00-0.154335166E+00 0.193315990E+00 0.531791762E-01-0.172931791E+00 0.161433479E+00-0.229820190E-02 0.896698010E-02-0.239238498E-01 0.432968522E-01 0.220771640E+00-0.135436905E+00 0.220771640E+00