------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000987718765109 # Functions: 3 PQN / Exponent / Coefficient 1 0.470365863654E+01 0.375887797196E+00 1 0.133243850840E+00 0.569822506390E+00 1 0.279324424462E+02 0.542896964145E-01 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** BERYLLIUM 1S(2)2S(2) 1S Z=4 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 0.66953540E+02 0.99392900E+01 0.20571300E+01 0.70200011E-01 0.39191006E+00 0.66997011E+00 Function: 2 1 2 3 0.19122100E+01 0.16132000E+00 0.55240000E-01 -0.82820409E-01 0.55755276E+00 0.51604255E+00 >>>Symmetry p >>>Symmetry d ** HF RESULTS ** Electronic Energy : -0.144761108392671120D+02 Total Potential Energy: -0.289548341325727120D+02 Kinetic Energy : 0.144787232933055960D+02 One Electron Potential: 0.836058479539331840D+01 Virial : -0.199981956599449000D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.46861256E+01 -0.30817734E+00 LCAO coefficients -0.99463645E+00 -0.19740884E+00 -0.29750532E-01 0.10136009E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.514135955E+00-0.170502815E+00 0.514135955E+00