------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.004888901223115 # Functions: 4 PQN / Exponent / Coefficient 1 0.316910421369E+01 0.499707795463E+00 1 0.204138192913E+00 0.384254907417E+00 1 0.694191161972E+02 0.100765099351E+00 1 0.381267247680E+03 0.152721977687E-01 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** SILICON [Ne]3S(2)3P(2) 3P Z=14 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 3 2 0 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.26299042E+04 0.39655072E+03 0.89488809E+02 0.23873989E+02 0.18522314E-01 0.12880209E+00 0.45358641E+00 0.53648348E+00 Function: 2 1 2 3 0.35864892E+02 0.34944358E+01 0.13328272E+01 -0.93164609E-01 0.58275118E+00 0.48794309E+00 Function: 3 1 2 0.19706844E+00 0.69972690E-01 0.74322287E+00 0.29440975E+00 >>>Symmetry p Function: 4 1 2 3 4 0.80757542E+02 0.18411145E+02 0.53530502E+01 0.16262278E+01 0.35879143E-01 0.20823242E+00 0.50756482E+00 0.45215126E+00 Function: 5 1 2 0.33699675E+00 0.96009467E-01 0.45743831E+00 0.64685170E+00 >>>Symmetry d ** HF RESULTS ** Electronic Energy : -0.288484850159334200D+03 Total Potential Energy: -0.576911124765851680D+03 Kinetic Energy : 0.288426274606517480D+03 One Electron Potential: 0.491887514087917840D+02 Virial : -0.200020308674338560D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.68685657E+02 -0.61444117E+01 -0.53262446E+00 LCAO coefficients 0.99287002E+00 0.28857800E+00 -0.67742191E-01 0.27548519E-01 -0.10288595E+01 0.45309056E+00 -0.48359122E-02 -0.12815815E-01 -0.10883072E+01 >>>Symmetry p Orbital Energies -0.42394943E+01 -0.29555209E+00 LCAO coefficients -0.99527901E+00 -0.22194317E+00 -0.22837716E-01 0.10194692E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.153379591E+00-0.857849864E-01 0.180657397E+00 0.186355769E-01-0.137156934E+00 0.169228596E+00 0.431571383E+00-0.451641539E-01 0.148697457E+00