------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.003738754558951 # Functions: 3 PQN / Exponent / Coefficient 1 0.202534958189E+02 0.185481337594E+00 1 0.591219467632E+00 0.785070295279E+00 1 0.114723806491E+03 0.294483671259E-01 Fitting Quadratic Error: 0.000776757406507 # Functions: 4 PQN / Exponent / Coefficient 1 0.553741922705E+00 0.768365583239E+00 1 0.142478375328E+02 0.156216007582E+00 1 0.516014864594E+02 0.696860507337E-01 1 0.282359123120E+03 0.573235844592E-02 Fitting Quadratic Error: 0.000244860571875 # Functions: 5 PQN / Exponent / Coefficient 1 0.111726584886E+01 0.260566771348E+00 1 0.362742453340E+00 0.521099600251E+00 1 0.617037238043E+02 0.539397605484E-01 1 0.168274096097E+02 0.160292748320E+00 1 0.336852867536E+03 0.410111951913E-02 Fitting Quadratic Error: 0.000030884975408 # Functions: 6 PQN / Exponent / Coefficient 1 0.809279254932E+00 0.441790300452E+00 1 0.265293771561E+00 0.330823370585E+00 1 0.132581334262E+02 0.128724241777E+00 1 0.376559369241E+02 0.824624894728E-01 1 0.133098929557E+03 0.152593286376E-01 1 0.722034085217E+03 0.940268987321E-03 Fitting Quadratic Error: 0.000017713111473 # Functions: 7 PQN / Exponent / Coefficient 1 0.270555275680E+00 0.338560153938E+00 1 0.814254283032E+00 0.433635835121E+00 1 0.843825113373E+03 0.677593746439E-03 1 0.126851533868E+02 0.117691563528E+00 1 0.318414004924E+02 0.798499322869E-01 1 0.172544631380E+03 0.824983737731E-02 1 0.703388824626E+02 0.213350840036E-01 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** OXYGEN 1S(2)2S(2)2P(4) 3P Z=8 Contracted Gaussian Orbitals (6-311G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 4 3 Vector Coupling Coefficients: kpp0= -0.16666667E+00 kpp2= -0.16666667E-01 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 5 6 0.85885000E+04 0.12972300E+04 0.29929600E+03 0.87377100E+02 0.25678900E+02 0.37400400E+01 0.18951501E-02 0.14385901E-01 0.70732003E-01 0.24000101E+00 0.59479703E+00 0.28080201E+00 Function: 2 1 2 3 0.42117500E+02 0.96283700E+01 0.28533200E+01 0.11388901E+00 0.92081110E+00 -0.32744704E-02 Function: 3 1 0.90566100E+00 0.10000000E+01 Function: 4 1 0.25561100E+00 0.10000000E+01 >>>Symmetry p Function: 5 1 2 3 0.42117500E+02 0.96283700E+01 0.28533200E+01 0.36511397E-01 0.23715298E+00 0.81970194E+00 Function: 6 1 0.90566100E+00 0.10000000E+01 Function: 7 1 0.25561100E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.747986189987324800D+02 Total Potential Energy: -0.149624691315392960D+03 Kinetic Energy : 0.748260723166604800D+02 One Electron Potential: 0.222633317424544320D+02 Virial : -0.199963310491813800D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.20661942E+02 -0.12394182E+01 LCAO coefficients -0.55152544E+00 0.12656032E+00 -0.47186587E+00 0.21317202E+00 -0.48291159E-02 -0.63768907E+00 0.12002504E-03 -0.48613305E+00 >>>Symmetry p Orbital Energies -0.62846913E+00 LCAO coefficients -0.31441097E+00 -0.48207130E+00 -0.42104841E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.800494548E-01 0.143612574E+00 0.670249269E-01-0.390213749E-01-0.668293850E-01 0.101667667E+00-0.307956745E-01-0.518432990E-01 0.155000576E+00 0.590813389E-01 0.494271303E-01 0.151568508E+00 0.116196369E+00 0.132382241E+00 0.202975356E+00 0.886408829E-01 -------------------------------------------------------------------------------