------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.075781534913209 # Functions: 3 PQN / Exponent / Coefficient 1 0.457337197435E+00 0.564190389490E+00 1 0.184145237871E+03 0.711336403605E-01 1 0.740235477150E+01 0.364675970250E+00 Fitting Quadratic Error: 0.003261283635327 # Functions: 4 PQN / Exponent / Coefficient 1 0.293219785298E+00 0.488340852607E+00 1 0.540974114118E+01 0.418863429264E+00 1 0.108400013753E+03 0.816324164939E-01 1 0.606415827631E+03 0.111633016337E-01 Fitting Quadratic Error: 0.000109659318708 # Functions: 5 PQN / Exponent / Coefficient 1 0.262240639419E+00 0.467803232296E+00 1 0.488345235514E+01 0.426742456176E+00 1 0.546906001859E+02 0.493672952409E-01 1 0.164837301138E+03 0.498497683266E-01 1 0.816756863580E+03 0.623724796068E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** CHLORINE [Ne]3S(2)3P(5) 2P Z=17 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 4 3 Vector Coupling Coefficients: kpp0= -.66666667E-01 kpp2= .53333333E-02 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.13764000E+04 0.20785700E+03 0.45155400E+02 0.64582702E-01 0.38036301E+00 0.67819002E+00 Function: 2 1 2 3 0.60801400E+02 0.13976500E+02 0.38871000E+01 -0.98763953E-01 0.51133827E-01 0.99133753E+00 Function: 3 1 2 0.13529900E+01 0.52695500E+00 -0.22240148E+00 0.11825226E+01 Function: 4 1 0.16671400E+00 0.10000000E+01 >>>Symmetry p Function: 5 1 2 3 0.60801400E+02 0.13976500E+02 0.38871000E+01 0.10859806E+00 0.45868225E+00 0.60196232E+00 Function: 6 1 2 0.13529900E+01 0.52695500E+00 0.21921580E+00 0.82232024E+00 Function: 7 1 0.16671400E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.457276095660530320E+03 Total Potential Energy: -0.914262457006054080E+03 Kinetic Energy : 0.456986361345523760E+03 One Electron Potential: 0.640894404090089120E+02 Virial : -0.200063401085790280E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.10414580E+03 -.10537949E+02 -.10691642E+01 LCAO Coefficients -.98591743E+00 -.30617846E+00 .81757127E-01 -.52892375E-01 .98444267E+00 -.48203615E+00 .16965937E-01 .13006056E+00 .62680366E+00 -.78945247E-02 -.47025728E-01 .49791150E+00 >>>Symmetry p Orbital Energies -.79985955E+01 -.50413062E+00 LCAO Coefficients -.97384995E+00 .28866725E+00 -.79765368E-01 -.63114887E+00 .21771994E-01 -.50714863E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.126172076E+00-0.679241212E-01 0.141680451E+00-0.124778562E-02-0.411769934E-01 0.482454612E-01 0.147975125E-01-0.672677447E-01 0.719629694E-01 0.294340711E-01 0.359232134E+00-0.523391829E-01 0.119407034E+00-0.101082581E+00 0.187060177E+00 0.758142800E-01