------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001808723989292 # Functions: 3 PQN / Exponent / Coefficient 1 0.314210071863E+00 0.716122257961E+00 1 0.114063352869E+02 0.248434260291E+00 1 0.662888317251E+02 0.354434816480E-01 Fitting Quadratic Error: 0.000073860067657 # Functions: 4 PQN / Exponent / Coefficient 1 0.275037425180E+00 0.684954675481E+00 1 0.623172253787E+01 0.163718363884E+00 1 0.198090413137E+02 0.135434276789E+00 1 0.101592323895E+03 0.158926838451E-01 Fitting Quadratic Error: 0.000017416792082 # Functions: 5 PQN / Exponent / Coefficient 1 0.206511393852E+00 0.507950102073E+00 1 0.555342809707E+00 0.188826528402E+00 1 0.735319830758E+01 0.176510617362E+00 1 0.220875917625E+02 0.112597344735E+00 1 0.107346385025E+03 0.141154074371E-01 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** CARBON 1S(2)2S(2)2P(2) 3P Z=6 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 3 2 Vector Coupling Coefficients: kpp0= -.66666667E+00 kpp2= -.66666667E-01 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.17225600E+03 0.25910900E+02 0.55333500E+01 0.61766907E-01 0.35879404E+00 0.70071308E+00 Function: 2 1 2 0.36649800E+01 0.77054500E+00 -0.39589516E+00 0.12158344E+01 Function: 3 1 0.19585700E+00 0.10000000E+01 >>>Symmetry p Function: 4 1 2 0.36649800E+01 0.77054500E+00 0.23645995E+00 0.86061881E+00 Function: 5 1 0.19585700E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.374803888098938000E+02 Total Potential Energy: -0.748311521065409600E+02 Kinetic Energy : 0.373507632966471520E+02 One Electron Potential: 0.145937770560582400E+02 Virial : -0.200347049167957120E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.11253705E+02 -.69537270E+00 LCAO Coefficients -.98637543E+00 .24111409E+00 -.84151862E-01 -.26790367E+00 .25759620E-01 -.79897610E+00 >>>Symmetry p Orbital Energies -.42535706E+00 LCAO Coefficients -.55423286E+00 -.58931450E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.343690830E+00 0.122733197E-01 0.262846365E-01-0.145368702E+00 0.141253936E+00 0.213008787E+00 0.102391353E+00 0.217744972E+00 0.115763859E+00