------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.002764414581312 # Functions: 1 PQN / Exponent / Coefficient 1 0.404772996998E+00 0.100000000000E+01 Fitting Quadratic Error: 0.000000224570964 # Functions: 5 PQN / Exponent / Coefficient 1 0.155443101522E+00 0.322095466747E+00 1 0.304845466813E+00 0.362922250513E+00 1 0.717113351378E+00 0.274624007675E+00 1 0.309805627048E+01 0.345021876216E-01 1 0.444100697488E+01 0.585608744411E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** HYDROGEN 1S(1) 2S Z=1 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 1 Symmetry Species : s # Basis Functions : 2 Vector Coupling Coefficients: kss0= -.10000000E+01 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 0.54471780E+01 0.82454724E+00 0.15628498E+00 0.90469088E+00 Function: 2 1 0.18319158E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.496198636017361280E+00 Total Potential Energy: -0.101067295114327920E+01 Kinetic Energy : 0.514474315125918000E+00 One Electron Potential: 0.101067295114327920E+01 Virial : -0.196447698442616360E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.49619864E+00 LCAO Coefficients -.37340715E+00 -.71732437E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.139432898E+00 0.535708093E+00 0.514554251E+00