------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.071931342863038 # Functions: 3 PQN / Exponent / Coefficient 1 0.478766300542E+00 0.555880820152E+00 1 0.162383312976E+03 0.756503352031E-01 1 0.659206085393E+01 0.368468844645E+00 Fitting Quadratic Error: 0.003237344411965 # Functions: 4 PQN / Exponent / Coefficient 1 0.257011791172E+00 0.457388343417E+00 1 0.459068092436E+01 0.443378409668E+00 1 0.949215956216E+02 0.872316545916E-01 1 0.531801067449E+03 0.120015923249E-01 Fitting Quadratic Error: 0.000138246731781 # Functions: 5 PQN / Exponent / Coefficient 1 0.222102117080E+00 0.432988378405E+00 1 0.410643965507E+01 0.453579141761E+00 1 0.460626200218E+02 0.517119793334E-01 1 0.142190736673E+03 0.549095787550E-01 1 0.711403437086E+03 0.681092174631E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** SULFUR [Ne]3S(2)3P(4) 3P Z=16 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 4 3 Vector Coupling Coefficients: kpp0= -.16666667E+00 kpp2= -.16666667E-01 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.12106200E+04 0.18274700E+03 0.39667300E+02 0.65007082E-01 0.38203989E+00 0.67654481E+00 Function: 2 1 2 3 0.52223600E+02 0.11962900E+02 0.32891100E+01 -0.10030994E+00 0.65087661E-01 0.98145441E+00 Function: 3 1 2 0.12238400E+01 0.45730300E+00 -0.28608885E+00 0.12280594E+01 Function: 4 1 0.14226900E+00 0.10000000E+01 >>>Symmetry p Function: 5 1 2 3 0.52223600E+02 0.11962900E+02 0.32891100E+01 0.10964597E+00 0.45764888E+00 0.60426084E+00 Function: 6 1 2 0.12238400E+01 0.45730300E+00 0.16477700E+00 0.87085497E+00 Function: 7 1 0.14226900E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.395550591441745840E+03 Total Potential Energy: -0.790817485915021120E+03 Kinetic Energy : 0.395266894473275360E+03 One Electron Potential: 0.589121487945469120E+02 Virial : -0.200071773521242800E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.91348492E+02 -.89441265E+01 -.87590408E+00 LCAO Coefficients -.98646122E+00 -.30147179E+00 .77898799E-01 -.51078295E-01 .98952267E+00 -.44927862E+00 .15752479E-01 .12274272E+00 .56894226E+00 -.71616577E-02 -.44213680E-01 .54509857E+00 >>>Symmetry p Orbital Energies -.66159213E+01 -.43528142E+00 LCAO Coefficients -.97375770E+00 .27287770E+00 -.82150276E-01 -.58794655E+00 .23086558E-01 -.54550953E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.133757401E+00-0.707311694E-01 0.147951923E+00-0.205568959E-02-0.337403745E-01 0.423761509E-01 0.157140996E-01-0.720714413E-01 0.761474719E-01 0.373923232E-01 0.374192086E+00-0.202229034E-01 0.889510356E-01-0.912892294E-01 0.158942797E+00 0.745950331E-01