------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000124831504871 # Functions: 3 PQN / Exponent / Coefficient 1 0.497346718964E+00 0.614791792576E+00 1 0.208163046180E+01 0.349204458896E+00 1 0.115766544369E+02 0.360037485303E-01 Fitting Quadratic Error: 0.000017518800872 # Functions: 4 PQN / Exponent / Coefficient 1 0.428318664289E+00 0.508147312744E+00 1 0.153165573065E+01 0.408342344080E+00 1 0.604642498279E+01 0.787897034349E-01 1 0.342071235826E+02 0.472063974078E-02 Fitting Quadratic Error: 0.000000892093246 # Functions: 5 PQN / Exponent / Coefficient 1 0.795657016897E+00 0.455910340098E+00 1 0.799047017705E+01 0.474413810687E-01 1 0.296175383727E+00 0.256578485570E+00 1 0.446411761418E+02 0.283385972660E-02 1 0.227386745649E+01 0.237235933539E+00 Fitting Quadratic Error: 0.000000541016125 # Functions: 6 PQN / Exponent / Coefficient 1 0.294385168817E+00 0.255578470907E+00 1 0.799484852867E+00 0.459808253951E+00 1 0.226326264270E+01 0.229686576068E+00 1 0.681235560500E+01 0.451510013536E-01 1 0.152985700396E+02 0.833008915596E-02 1 0.613430167398E+02 0.144560856556E-02 Fitting Quadratic Error: 0.000000400120891 # Functions: 7 PQN / Exponent / Coefficient 1 0.745335504775E-26 0.146197964930E-04 1 0.254658070025E+00 0.183975594626E+00 1 0.676177552920E+00 0.468305047387E+00 1 0.192197496478E+01 0.274581026273E+00 1 0.562861282064E+01 0.589288775908E-01 1 0.132778495882E+02 0.124288399167E-01 1 0.549617459290E+02 0.176599440953E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** HELIUM 1S(2) 1S Z=2 Contracted Gaussian Orbitals (6-311G): Maximal Symmetry : 1 Symmetry Species : s # Basis Functions : 3 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.98124300E+02 0.14768900E+02 0.33188300E+01 0.28745203E-01 0.20806102E+00 0.83763507E+00 Function: 2 1 0.87404700E+00 0.10000000E+01 Function: 3 1 0.24456400E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.285989542456908120D+01 Total Potential Energy: -0.571978452273509680D+01 Kinetic Energy : 0.285988909816601560D+01 One Electron Potential: 0.337296882602614560D+01 Virial : -0.200000221211482280D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.91687067E+00 LCAO coefficients -0.26355825E+00 -0.48748713E+00 -0.39744523E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.694629520E-01 0.256962510E+00 0.237643699E+00 0.209499939E+00 0.387498864E+00 0.157962709E+00 -------------------------------------------------------------------------------