------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.030882356386311 # Functions: 3 PQN / Exponent / Coefficient 1 0.174898446977E+01 0.869031139623E+00 1 0.317305218521E+03 0.212207231872E-01 1 0.570461092227E+02 0.109748137193E+00 Fitting Quadratic Error: 0.005024177366323 # Functions: 4 PQN / Exponent / Coefficient 1 0.321318417346E+01 0.495271067819E+00 1 0.212962357055E+00 0.389455971955E+00 1 0.705615414238E+02 0.100560580720E+00 1 0.392579815108E+03 0.147123795109E-01 Fitting Quadratic Error: 0.000710048850183 # Functions: 5 PQN / Exponent / Coefficient 1 0.297148990567E+01 0.508769580066E+00 1 0.179425826980E+00 0.367121943090E+00 1 0.526805447370E+02 0.889851778644E-01 1 0.189616788454E+03 0.326691349084E-01 1 0.103878095721E+04 0.245416407301E-02 Fitting Quadratic Error: 0.000258532643700 # Functions: 6 PQN / Exponent / Coefficient 1 0.286940101529E+01 0.512396693924E+00 1 0.167739156640E+00 0.358272276466E+00 1 0.110275526326E+03 0.541559354422E-01 1 0.401315927972E+03 0.968539363299E-02 1 0.222386940501E+04 0.565979224236E-03 1 0.386759767377E+02 0.649237213091E-01 Fitting Quadratic Error: 0.000047553184995 # Functions: 7 PQN / Exponent / Coefficient 1 0.176079624512E+01 0.274865042033E+00 1 0.381600307301E+01 0.286576913104E+00 1 0.124849395195E+00 0.315461182256E+00 1 0.484277395215E+02 0.754990811833E-01 1 0.135888860866E+03 0.398531598336E-01 1 0.456555337903E+03 0.724725840895E-02 1 0.234486301180E+04 0.497363181308E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** SILICON [Ne]3S(2)3P(2) 3P Z=14 Contracted Gaussian Orbitals (6-311G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 6 5 Vector Coupling Coefficients: kpp0= -0.66666667E+00 kpp2= -0.66666667E-01 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 5 6 0.69379230E+05 0.10354940E+05 0.23338796E+04 0.65714295E+03 0.21430113E+03 0.77629168E+02 0.75700041E-03 0.59320032E-02 0.31088017E-01 0.12496707E+00 0.38689721E+00 0.55488830E+00 Function: 2 1 2 3 0.77629168E+02 0.30630807E+02 0.12801295E+02 0.17788095E+00 0.62776481E+00 0.24762292E+00 Function: 3 1 0.39268660E+01 0.10000000E+01 Function: 4 1 0.14523430E+01 0.10000000E+01 Function: 5 1 0.25623400E+00 0.10000000E+01 Function: 6 1 0.94279000E-01 0.10000000E+01 >>>Symmetry p Function: 7 1 2 3 4 0.33548319E+03 0.78900366E+02 0.24988150E+02 0.92197110E+01 0.88659982E-02 0.68298986E-01 0.29095794E+00 0.73211685E+00 Function: 8 1 2 0.36211400E+01 0.14513100E+01 0.61987944E+00 0.43914831E+00 Function: 9 1 0.50497700E+00 0.10000000E+01 Function: 10 1 0.18631700E+00 0.10000000E+01 Function: 11 1 0.65432000E-01 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.288847624986119760D+03 Total Potential Energy: -0.577661692607049040D+03 Kinetic Energy : 0.288814067620929320D+03 One Electron Potential: 0.492409630574627040D+02 Virial : -0.200011619020315360D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.68812328E+02 -0.61548292E+01 -0.53934262E+00 LCAO coefficients 0.41780298E+00 -0.11699266E+00 -0.30021479E-01 0.64750334E+00 -0.30871377E+00 -0.83621808E-01 0.10358458E-01 0.55178359E+00 0.18641260E+00 -0.13176345E-02 0.56791403E+00 0.34060210E+00 0.47734924E-03 0.33180237E-01 -0.60915769E+00 -0.21758023E-03 -0.97080934E-02 -0.55380653E+00 >>>Symmetry p Orbital Energies -0.42549136E+01 -0.29667984E+00 LCAO coefficients -0.40035090E+00 0.88999520E-01 -0.69794523E+00 0.16589587E+00 -0.45220496E-01 -0.20246274E+00 0.35735381E-02 -0.56397900E+00 -0.14095513E-02 -0.38538688E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.270211284E-01 0.883304329E-01 0.745081950E-01-0.188066331E-01-0.512069180E-01 0.484745835E-01-0.220621892E-01-0.584736617E-01 0.107669862E+00 0.626482675E-01 0.417297399E-02 0.117156449E-01-0.272118326E-01-0.538964271E-01 0.531677501E-01 0.504884605E-02 0.140475546E-01-0.310272956E-01-0.554687829E-01 0.962952243E-01 0.438279946E-01 0.698233485E-01 0.243723901E+00 0.212700581E+00 0.103694606E-01 0.174561586E-01 0.673226311E-02-0.155673909E-01-0.288697689E-01 0.324856981E-01 0.454443749E-01-0.931608636E-02-0.174236357E-01 0.223479162E-01 0.620957136E-01 0.212184299E-01 -------------------------------------------------------------------------------