------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.018492250704100 # Functions: 1 PQN / Exponent / Coefficient 1 0.113019233760E+01 0.100000000000E+01 Fitting Quadratic Error: 0.000001044600509 # Functions: 5 PQN / Exponent / Coefficient 1 0.396499922553E+00 0.462600780125E+00 1 0.144807914188E+01 0.462988137921E+00 1 0.660698151427E+01 0.658929957634E-01 1 0.149016485792E+02 0.175611141327E-24 1 0.141982926685E+02 0.851808618902E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** HELIUM 1S(2) 1S Z=2 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 1 Symmetry Species : s # Basis Functions : 2 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 0.13626700E+02 0.19993500E+01 0.17522987E+00 0.89348235E+00 Function: 2 1 0.38299300E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.283567987364056760E+01 Total Potential Energy: -0.567140540330283200E+01 Kinetic Energy : 0.283572552966226440E+01 One Electron Potential: 0.334997113682256880E+01 Virial : -0.199998389970354360E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.90357141E+00 LCAO Coefficients -.45791889E+00 -.65727785E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.209689707E+00 0.601959880E+00 0.432014171E+00