------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.004705264036660 # Functions: 3 PQN / Exponent / Coefficient 1 0.762886939888E+00 0.808648089196E+00 1 0.257090832723E+02 0.164886082092E+00 1 0.145222830007E+03 0.264658287078E-01 Fitting Quadratic Error: 0.001204236500462 # Functions: 4 PQN / Exponent / Coefficient 1 0.718514385635E+00 0.792866528356E+00 1 0.178378434078E+02 0.138844236666E+00 1 0.652106787109E+02 0.631712293697E-01 1 0.358773925052E+03 0.511800560327E-02 Fitting Quadratic Error: 0.000279172756736 # Functions: 5 PQN / Exponent / Coefficient 1 0.138285497779E+01 0.303484488758E+00 1 0.439605144928E+00 0.503162290525E+00 1 0.780531443061E+02 0.484088167883E-01 1 0.214460677736E+02 0.141241932616E+00 1 0.425147967873E+03 0.370247131714E-02 Fitting Quadratic Error: 0.000035926435662 # Functions: 6 PQN / Exponent / Coefficient 1 0.110541402280E+01 0.428718197125E+00 1 0.353539678136E+00 0.370492395267E+00 1 0.172047534777E+02 0.115722995534E+00 1 0.496904771882E+02 0.719034640145E-01 1 0.179573770578E+03 0.124384859166E-01 1 0.990856461495E+03 0.724462029460E-03 Fitting Quadratic Error: 0.000028735622248 # Functions: 7 PQN / Exponent / Coefficient 1 0.361245542355E+00 0.385023816546E+00 1 0.113690163479E+01 0.416182914416E+00 1 0.165474436153E+03 0.914802165789E-02 1 0.185267901166E+02 0.124816743674E+00 1 0.551987964782E+02 0.621864295178E-01 1 0.342692615094E+03 0.230959311268E-02 1 0.143845964478E+04 0.332481075420E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** FLUORINE 1S(2)2S(2)2P(5) 2P Z=9 Contracted Gaussian Orbitals (6-311G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 4 3 Vector Coupling Coefficients: kpp0= -0.66666667E-01 kpp2= 0.53333333E-02 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 5 6 0.11427100E+05 0.17223500E+04 0.39574600E+03 0.11513900E+03 0.33602600E+02 0.49190100E+01 0.18009302E-02 0.13741901E-01 0.68133406E-01 0.23332502E+00 0.58908605E+00 0.29950503E+00 Function: 2 1 2 3 0.55444100E+02 0.12632300E+02 0.37175600E+01 0.11453602E+00 0.92051213E+00 -0.33780405E-02 Function: 3 1 0.11654500E+01 0.10000000E+01 Function: 4 1 0.32189200E+00 0.10000000E+01 >>>Symmetry p Function: 5 1 2 3 0.55444100E+02 0.12632300E+02 0.37175600E+01 0.35460887E-01 0.23745092E+00 0.82045771E+00 Function: 6 1 0.11654500E+01 0.10000000E+01 Function: 7 1 0.32189200E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.993924950383038560D+02 Total Potential Energy: -0.198822484706139240D+03 Kinetic Energy : 0.994299896678354080D+02 One Electron Potential: 0.265245331972129320D+02 Virial : -0.199962290421977520D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.26372842E+02 -0.15645539E+01 LCAO coefficients -0.54768022E+00 0.12786456E+00 -0.47359751E+00 0.21543121E+00 -0.57775104E-02 -0.65294468E+00 0.22695485E-03 -0.47297015E+00 >>>Symmetry p Orbital Energies -0.72386266E+00 LCAO coefficients -0.32196669E+00 -0.48196114E+00 -0.41910165E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.702895490E-01 0.127522670E+00 0.601567132E-01-0.356996700E-01-0.613015331E-01 0.947489199E-01-0.269335197E-01-0.453333409E-01 0.137254237E+00 0.497112916E-01 0.575903061E-01 0.172417151E+00 0.129048081E+00 0.149929746E+00 0.224434122E+00 0.975812169E-01 -------------------------------------------------------------------------------