------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001030269178600 # Functions: 5 PQN / Exponent / Coefficient 1 0.151905423691E+02 0.273660307790E+00 1 0.806774579448E+00 0.663994375191E+00 1 0.797460211523E+03 0.139959064655E-01 1 0.217247761350E+03 0.474618958503E-01 1 0.457128545613E+04 0.887514702503E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** IRON [Ar]4S(2)3D(6) 5D Z=26 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 4 2 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.95543532E+04 0.14428088E+04 0.32775910E+03 0.88355923E+02 0.17653578E-01 0.12318766E+00 0.44268930E+00 0.55033772E+00 Function: 2 1 2 3 0.13306911E+03 0.14424242E+02 0.60725645E+01 -0.10628936E+00 0.63681943E+00 0.43321931E+00 Function: 3 1 2 0.11959437E+02 0.12399529E+01 0.21561640E+00 -0.10772979E+01 Function: 4 1 2 0.80000241E-01 0.28091937E-01 0.75442265E+00 0.28298544E+00 >>>Symmetry p Function: 5 1 2 3 4 0.37697982E+03 0.87990836E+02 0.26989648E+02 0.90576405E+01 0.30125313E-01 0.19021081E+00 0.51240415E+00 0.44324937E+00 Function: 6 1 2 0.31881243E+01 0.96320640E+00 0.50182335E+00 0.59665603E+00 >>>Symmetry d Function: 7 1 2 3 0.12388676E+02 0.30614461E+01 0.73723093E+00 0.15936786E+00 0.50456786E+00 0.60485218E+00 ** HF RESULTS ** Electronic Energy : -0.126074212733615740D+04 Total Potential Energy: -0.252112986459809880D+04 Kinetic Energy : 0.126038773726194140D+04 One Electron Potential: 0.115539711728480820D+03 Virial : -0.200028117543811240D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.26097955E+03 -0.31878303E+02 -0.40859820E+01 -0.24472815E+00 LCAO coefficients 0.99012485E+00 -0.32963803E+00 0.12576872E+00 0.29075067E-01 0.32636963E-01 0.10384568E+01 -0.42571717E+00 -0.66178385E-01 0.74448712E-02 -0.15524759E-01 -0.10620941E+01 -0.37644892E+00 0.11514580E-02 -0.87319604E-03 0.38791680E-01 -0.10500713E+01 >>>Symmetry p Orbital Energies -0.27367270E+02 -0.26746600E+01 LCAO coefficients -0.99071065E+00 -0.38868086E+00 -0.26260685E-01 0.10639036E+01 >>>Symmetry d Orbital Energies -0.53512995E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.850516608E-01-0.562255750E-01 0.973132635E-01-0.203130154E-01 0.709516435E-01 0.976964769E-01-0.372679819E-02 0.801669915E-02 0.544799900E-01 0.849351300E-01 0.261364708E+00-0.178847175E+00 0.261364708E+00 0.230769231E+00