------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001267482591203 # Functions: 3 PQN / Exponent / Coefficient 1 0.769672609374E+01 0.300184331682E+00 1 0.209275915739E+00 0.657081391054E+00 1 0.452385931510E+02 0.427342772638E-01 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** BORON 1S(2)2S(2)2P(1) 2P Z=5 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 2 1 0 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.10843704E+03 0.16120560E+02 0.33734300E+01 0.68650518E-01 0.38993294E+00 0.67139506E+00 Function: 2 1 2 3 0.35665000E+01 0.29547000E+00 0.98050000E-01 -0.82419168E-01 0.55906435E+00 0.51679478E+00 >>>Symmetry p Function: 3 1 2 3 0.25720700E+01 0.51694000E+00 0.12314000E+00 0.10590012E+00 0.45718054E+00 0.63186074E+00 >>>Symmetry d ** HF RESULTS ** Electronic Energy : -0.243727292307343960D+02 Total Potential Energy: -0.487505764600059200D+02 Kinetic Energy : 0.243778472292715240D+02 One Electron Potential: 0.113167229647045660D+02 Virial : -0.199979005535275560D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.76257190E+01 -0.49204488E+00 LCAO coefficients -0.99354431E+00 -0.21769542E+00 -0.32538163E-01 0.10165938E+01 >>>Symmetry p Orbital Energies -0.30416315E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.413808634E+00-0.151183757E+00 0.413808634E+00 0.200000000E+00