------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000507233633105 # Functions: 5 PQN / Exponent / Coefficient 1 0.797169547630E+01 0.359658109862E+00 1 0.413114112614E+00 0.557723102982E+00 1 0.122588534955E+03 0.621472337519E-01 1 0.448342421376E+03 0.192029093243E-01 1 0.253816047853E+04 0.126864408198E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** CALCIUM [Ar]4S(2) 1S Z=20 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 4 2 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.55985108E+04 0.84360427E+03 0.19070096E+03 0.51079502E+02 0.17771656E-01 0.12432206E+00 0.44583837E+00 0.54716913E+00 Function: 2 1 2 3 0.76479669E+02 0.80629534E+01 0.33178897E+01 -0.10193915E+00 0.60897192E+00 0.46063755E+00 Function: 3 1 2 0.59810078E+01 0.61234393E+00 0.21135228E+00 -0.10753503E+01 Function: 4 1 2 0.48269974E-01 0.17703009E-01 0.82247855E+00 0.20510444E+00 >>>Symmetry p Function: 5 1 2 3 4 0.20829302E+03 0.48156668E+02 0.14463538E+02 0.47149674E+01 0.30405846E-01 0.18966261E+00 0.50621942E+00 0.45642233E+00 Function: 6 1 2 0.14715457E+01 0.45084801E+00 0.48525018E+00 0.61058882E+00 ** HF RESULTS ** Electronic Energy : -0.676002869265357280D+03 Total Potential Energy: -0.135192350878443840D+04 Kinetic Energy : 0.675920639519081200D+03 One Electron Potential: 0.800837616469992480D+02 Virial : -0.200012165591856280D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.14911888E+03 -0.16798132E+02 -0.22243306E+01 -0.19298447E+00 LCAO coefficients 0.99094718E+00 -0.31536785E+00 0.11133432E+00 0.29740252E-01 0.31142340E-01 0.10351612E+01 -0.38944284E+00 -0.66816496E-01 0.70447391E-02 -0.15469473E-01 -0.10472839E+01 -0.44264387E+00 0.13107497E-02 -0.11867994E-02 0.41195959E-01 -0.10719841E+01 >>>Symmetry p Orbital Energies -0.13605961E+02 -0.13244545E+01 LCAO coefficients -0.99162057E+00 -0.34753520E+00 -0.26272133E-01 0.10504294E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.109471301E+00-0.681883280E-01 0.122865871E+00-0.235806874E-01 0.843278235E-01 0.129302607E+00-0.512427855E-02 0.108790088E-01 0.862781880E-01 0.115085023E+00 0.331227621E+00-0.203405512E+00 0.331227621E+00