------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000789053438421 # Functions: 3 PQN / Exponent / Coefficient 1 0.242959379596E+01 0.496667117048E+00 1 0.931481410958E-01 0.428950159018E+00 1 0.146896849265E+02 0.743827239327E-01 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** LITHIUM 1S(2)2S(1) 2S Z=3 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 2 0 0 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.35046150E+02 0.52016900E+01 0.10562400E+01 0.73760271E-01 0.39747146E+00 0.66509244E+00 Function: 2 1 2 3 0.71517000E+00 0.70530000E-01 0.27350000E-01 -0.93970011E-01 0.57010007E+00 0.49975006E+00 >>>Symmetry p >>>Symmetry d ** HF RESULTS ** Electronic Energy : -0.737809230691102560D+01 Total Potential Energy: -0.147517142580519140D+02 Kinetic Energy : 0.737362195114088800D+01 One Electron Potential: 0.567769653768144240D+01 Virial : -0.200060626321769160D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.24505714E+01 -0.19557364E+00 LCAO coefficients -0.99552553E+00 -0.17201338E+00 -0.28627590E-01 0.10098713E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.670576917E+00-0.778082613E-01 0.340493057E+00