------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000490809152862 # Functions: 5 PQN / Exponent / Coefficient 1 0.561516594327E+00 0.609219128393E+00 1 0.107152848634E+02 0.313986227242E+00 1 0.108341134367E+03 0.384057498325E-01 1 0.322072939912E+03 0.340113400847E-01 1 0.155538980741E+04 0.437755444646E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** VANADIUM [Ar]4S(2)3D(3) 4F Z=23 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 4 2 Vector Coupling Coefficients: kdd0= -.46666667E+00 kdd2= -.78911565E-01 kdd4= -.15419501E-01 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.25638772E+04 0.38753404E+03 0.84598229E+02 0.63947501E-01 0.37759401E+00 0.68054211E+00 Function: 2 1 2 3 0.10979382E+03 0.23769213E+02 0.71229614E+01 -0.10983553E+00 0.10070704E+00 0.95563272E+00 Function: 3 1 2 3 0.69812040E+01 0.22198392E+01 0.71980302E+00 -0.28845881E+00 0.33643570E+00 0.84819032E+00 Function: 4 1 2 0.63126195E+00 0.80061662E-01 -0.23648988E+00 0.10977207E+01 Function: 5 1 0.28864892E-01 0.10000000E+01 >>>Symmetry p Function: 6 1 2 3 0.10979382E+03 0.23769213E+02 0.71229614E+01 0.13842097E+00 0.55048942E+00 0.48241653E+00 Function: 7 1 2 3 0.69812040E+01 0.22198392E+01 0.71980302E+00 0.21820754E-01 0.45676158E+00 0.61867496E+00 Function: 8 1 2 0.63126195E+00 0.80061662E-01 0.18995358E-03 0.99993965E+00 Function: 9 1 0.28864892E-01 0.10000000E+01 >>>Symmetry d Function: 10 1 2 0.83429169E+01 0.20329441E+01 0.26406200E+00 0.85396648E+00 Function: 11 1 0.49571154E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.938252072860026880E+03 Total Potential Energy: -0.187669378219067040E+04 Kinetic Energy : 0.938441709330643680E+03 One Electron Potential: 0.968658030560290880E+02 Virial : -0.199979792408123840E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.20014030E+03 -.23742619E+02 -.31557016E+01 -.22432656E+00 LCAO Coefficients .98520740E+00 .31450014E+00 -.11413988E+00 .25492994E-01 .52339844E-01 -.10170233E+01 .42837227E+00 -.89840742E-01 -.11911280E-01 -.48071522E-01 -.10607570E+01 .30283159E+00 .44101023E-02 .12010413E-01 -.29092435E-01 -.64561014E+00 -.21701599E-02 -.62225930E-02 .11762108E-01 -.42952752E+00 >>>Symmetry p Orbital Energies -.19863270E+02 -.19859263E+01 LCAO Coefficients -.98659443E+00 -.37777251E+00 -.39307758E-01 .10466314E+01 .76271379E-02 .49496448E-01 -.39641879E-02 -.19715417E-01 >>>Symmetry d Orbital Energies -.47043376E+00 LCAO Coefficients -.58806766E+00 -.60779701E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.941931970E-01-0.555605283E-01 0.106839130E+00 0.177289006E-01-0.753633170E-01 0.106031748E+00-0.872310648E-03 0.583576609E-02-0.287445263E-01 0.363323927E-01 -0.285000558E-02 0.866827274E-02-0.247350016E-01 0.481531870E-01 0.160587536E-01 0.291151473E+00-0.186056233E+00 0.286169345E+00-0.136817161E-01 0.268720346E-01 0.654279535E-03 0.592642874E-02-0.106846707E-01-0.524910530E-03 0.105498902E-03 0.451074222E-01 0.932415039E-01 0.481848535E-01