------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000121649294828 # Functions: 5 PQN / Exponent / Coefficient 1 0.345504051950E+00 0.523661112874E+00 1 0.656153567089E+01 0.381783095473E+00 1 0.688843570720E+02 0.453643844035E-01 1 0.209420853086E+03 0.436440149195E-01 1 0.102836850039E+04 0.554739232903E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** POTASSIUM [Ar]4S(1) 2S Z=19 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 5 4 Vector Coupling Coefficients: kss0= -.10000000E+01 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.17211755E+04 0.26001633E+03 0.56624554E+02 0.64874696E-01 0.38085928E+00 0.67736806E+00 Function: 2 1 2 3 0.71557200E+02 0.15438942E+02 0.44745511E+01 -0.10934289E+00 0.11306403E+00 0.94625750E+00 Function: 3 1 2 3 0.41212753E+01 0.11886206E+01 0.37567384E+00 -0.26997295E+00 0.36463226E+00 0.81075326E+00 Function: 4 1 2 0.24457656E+00 0.38971749E-01 -0.26882502E+00 0.11289826E+01 Function: 5 1 0.16062546E-01 0.10000000E+01 >>>Symmetry p Function: 6 1 2 3 0.71557200E+02 0.15438942E+02 0.44745511E+01 0.13396543E+00 0.53026727E+00 0.51179918E+00 Function: 7 1 2 3 0.41212753E+01 0.11886206E+01 0.37567384E+00 0.19949223E-01 0.43402130E+00 0.64532257E+00 Function: 8 1 2 0.24457656E+00 0.38971749E-01 0.30810355E-03 0.99987872E+00 Function: 9 1 0.16062546E-01 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.596152922137942960E+03 Total Potential Energy: -0.119195728682057180E+04 Kinetic Energy : 0.595804364682628960E+03 One Electron Potential: 0.745327813665501600E+02 Virial : -0.200058501997631320E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.13261883E+03 -.14416735E+02 -.17448316E+01 -.14658452E+00 LCAO Coefficients .98641710E+00 -.30411714E+00 -.10012093E+00 .19459196E-01 .49515440E-01 .10172562E+01 .38355317E+00 -.66574612E-01 -.10224547E-01 .45915794E-01 -.10489830E+01 .26586731E+00 .29850882E-02 -.10487633E-01 -.24355798E-01 -.59511598E+00 -.12551412E-02 .50055636E-02 .10700231E-01 -.46262005E+00 >>>Symmetry p Orbital Energies -.11432082E+02 -.94791230E+00 LCAO Coefficients -.98861998E+00 -.32652391E+00 -.38215385E-01 .10289125E+01 .87557828E-02 .67275617E-01 -.50202106E-02 -.30932619E-01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.113233628E+00-0.630677068E-01 0.124904323E+00 0.175921024E-01-0.768397716E-01 0.119781146E+00 0.585746658E-03-0.111025742E-04-0.113840402E-01 0.187151177E-01 -0.175427256E-02 0.516489989E-02-0.152588350E-01 0.289135653E-01 0.112789243E-01 0.342311784E+00-0.188326750E+00 0.334775133E+00-0.193409931E-01 0.435070197E-01 0.145347548E-02 0.951367574E-02-0.199800677E-01-0.134208434E-02 0.310114551E-03