------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.049006169840874 # Functions: 2 PQN / Exponent / Coefficient 1 0.909014265262E+00 0.849850556003E+00 1 0.448405141116E+02 0.150149443997E+00 Fitting Quadratic Error: 0.003600228743024 # Functions: 3 PQN / Exponent / Coefficient 1 0.759901807409E+00 0.809813818906E+00 1 0.260680413244E+02 0.165309354686E+00 1 0.148791035674E+03 0.248768264069E-01 Fitting Quadratic Error: 0.000526763807561 # Functions: 4 PQN / Exponent / Coefficient 1 0.683352501721E+00 0.779840362415E+00 1 0.112678740312E+02 0.996397173188E-01 1 0.408799177277E+02 0.107953213301E+00 1 0.214104021371E+03 0.125667069669E-01 Fitting Quadratic Error: 0.000023899038734 # Functions: 5 PQN / Exponent / Coefficient 1 0.953231108644E+00 0.521113130773E+00 1 0.288290993131E+00 0.272227674853E+00 1 0.143826569656E+02 0.102468771030E+00 1 0.446764228163E+02 0.927110692516E-01 1 0.223415128313E+03 0.114793540601E-01 Fitting Quadratic Error: 0.000016035473696 # Functions: 6 PQN / Exponent / Coefficient 1 0.958486221140E+00 0.500268197049E+00 1 0.308678955522E+00 0.290084521326E+00 1 0.381725281768E+02 0.106855844232E+00 1 0.142530797764E+03 0.131373946540E-01 1 0.310225383916E+03 0.391034707664E-02 1 0.121871916912E+02 0.857436956611E-01 Fitting Quadratic Error: 0.000007421896171 # Functions: 7 PQN / Exponent / Coefficient 1 0.992999139410E+00 0.482302046170E+00 1 0.320757002023E+00 0.437904007813E-01 1 0.416563557206E+02 0.965309096244E-01 1 0.151986952744E+03 0.962712755745E-02 1 0.282909832562E+03 0.490898102458E-02 1 0.320757002135E+00 0.267432403450E+00 1 0.138356102716E+02 0.954081313600E-01 Fitting Quadratic Error: 0.000007343870485 # Functions: 8 PQN / Exponent / Coefficient 1 0.349203957929E+00 0.345285642578E+00 1 0.102796370069E+01 0.136100070757E+00 1 0.102711104620E+01 0.311451174387E+00 1 0.112673408244E+02 0.264817977244E-01 1 0.150407482437E+02 0.706219537109E-01 1 0.418009368514E+02 0.945019210597E-01 1 0.121284775674E+03 0.684271818815E-02 1 0.247569415136E+03 0.826080180371E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** FLUORINE 1S(2)2S(2)2P(5) 2P Z=9 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 0.36837112E+03 0.55061060E+02 0.11747670E+02 0.67039842E-01 0.38924908E+00 0.67078842E+00 Function: 2 1 2 3 0.15151840E+02 0.11513700E+01 0.35811000E+00 -0.80549861E-01 0.58772899E+00 0.49197915E+00 >>>Symmetry p Function: 3 1 2 3 0.10577070E+02 0.21949800E+01 0.47937000E+00 0.12626953E+00 0.47794822E+00 0.61400772E+00 >>>Symmetry d ** HF RESULTS ** Electronic Energy : -0.987765507343574880D+02 Total Potential Energy: -0.197533439870027560D+03 Kinetic Energy : 0.987568891356700800D+02 One Electron Potential: 0.263864234662959000D+02 Virial : -0.200019909090757600D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.26157378E+02 -0.15458502E+01 LCAO coefficients -0.99177814E+00 -0.24592742E+00 -0.36840508E-01 0.10211498E+01 >>>Symmetry p Orbital Energies -0.68514455E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.232023150E+00-0.953738372E-01 0.232023150E+00 0.555555556E+00