------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.002207137827114 # Functions: 5 PQN / Exponent / Coefficient 1 0.123625016138E+01 0.714274199525E+00 1 0.217319348573E+02 0.230213091325E+00 1 0.233576897208E+03 0.326875815477E-01 1 0.687411204498E+03 0.201285869851E-01 1 0.311323992191E+04 0.269654061488E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** GALLIUM [Ar]3D(10)4S(2)4P(1) 2P Z=31 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 4 1 Vector Coupling Coefficients: kpp0= -.16666667E+01 kpp2= .13333333E+00 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.47518979E+04 0.71892054E+03 0.15744592E+03 0.62839604E-01 0.37361123E+00 0.68436265E+00 Function: 2 1 2 3 0.20958344E+03 0.45691713E+02 0.14132969E+02 -0.11151616E+00 0.92696364E-01 0.96228706E+00 Function: 3 1 2 3 0.14599539E+02 0.48608421E+01 0.15491107E+01 0.29102924E+00 -0.32318759E+00 -0.86439105E+00 Function: 4 1 2 0.12679428E+01 0.18839954E+00 -0.28513063E+00 0.11280221E+01 Function: 5 1 0.57236756E-01 0.10000000E+01 >>>Symmetry p Function: 6 1 2 3 0.20958344E+03 0.45691713E+02 0.14132969E+02 0.14426584E+00 0.57317752E+00 0.44908578E+00 Function: 7 1 2 3 0.14599539E+02 0.48608421E+01 0.15491107E+01 0.26561860E-01 0.48331366E+00 0.59243038E+00 Function: 8 1 2 0.12679428E+01 0.18839954E+00 0.30183464E-01 0.98846583E+00 Function: 9 1 0.57236756E-01 0.10000000E+01 >>>Symmetry d Function: 10 1 2 3 0.21292530E+02 0.53931662E+01 0.13338828E+01 0.16198950E+00 0.51167391E+00 0.58987321E+00 ** HF RESULTS ** Electronic Energy : -0.191379010228256840E+04 Total Potential Energy: -0.382958953104180880E+04 Kinetic Energy : 0.191579942875924080E+04 One Electron Potential: 0.148123647722452920E+03 Virial : -0.199895118119020720E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.37634458E+03 -.47879381E+02 -.62936964E+01 -.40617644E+00 LCAO Coefficients .98394474E+00 .32707232E+00 -.12502607E+00 -.28108055E-01 .54873840E-01 -.10185794E+01 .46161536E+00 .98577273E-01 .12889084E-01 .48385156E-01 .10706952E+01 .30613288E+00 .42883567E-02 .10471185E-01 -.34011928E-01 .59359662E+00 -.18355254E-02 -.48580852E-02 .12311961E-01 .49530453E+00 >>>Symmetry p Orbital Energies -.42135877E+02 -.43662706E+01 -.20184960E+00 LCAO Coefficients -.98495962E+00 -.41234080E+00 .63304310E-01 -.40855571E-01 .10585827E+01 -.19874125E+00 .75736166E-02 .38259859E-01 .48603867E+00 -.35026990E-02 -.12376000E-01 .62675356E+00 >>>Symmetry d Orbital Energies -.10484130E+01 LCAO Coefficients .10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.704222671E-01-0.438246535E-01 0.815045994E-01-0.147047772E-01 0.614000316E-01 0.801685684E-01-0.617822994E-03 0.417861858E-02 0.188212849E-01 0.228155999E-01 -0.243307925E-02 0.765893981E-02 0.212325990E-01 0.378753035E-01 0.158390408E-01 0.220807410E+00-0.154201006E+00 0.218486992E+00-0.700945171E-02 0.932612026E-02 0.791485965E-02 0.587065052E-02-0.130522112E-01 0.194597598E-01 0.127036334E-01 0.322580645E+00