------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001673915325462 # Functions: 7 PQN / Exponent / Coefficient 1 0.120828207720E+02 0.309064401852E+00 1 0.124872445397E+01 0.388430012133E+00 1 0.104940904147E+03 0.103691599425E+00 1 0.122815318768E+04 0.206307825110E-01 1 0.441439602294E+04 0.521292058051E-02 1 0.139229979475E+00 0.172632671261E+00 1 0.246409443666E+05 0.337612239078E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** LANTHANUM [Xe]4F(1)6S(2) 2F Z=57 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 4 Symmetry Species : s p d f # Basis Functions : 6 4 2 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.72875710E+04 0.48309510E+05 0.16629466E+04 0.45163626E+03 0.11788665E+00 0.16820179E-01 0.43189781E+00 0.56410432E+00 Function: 2 1 2 3 0.67436238E+03 0.78194842E+02 0.34319627E+02 -0.11457869E+00 0.66126249E+00 0.41054020E+00 Function: 3 1 2 0.66831507E+02 0.10545843E+02 0.27657684E+00 -0.11309789E+01 Function: 4 1 2 0.12484524E+02 0.20758364E+01 -0.31801073E+00 0.11521036E+01 Function: 5 1 2 0.23988209E+01 0.32209957E+00 -0.28596665E+00 0.11181981E+01 Function: 6 1 2 0.11100702E-01 0.32491888E-01 0.13345961E+00 0.88843348E+00 >>>Symmetry p Function: 7 1 2 3 4 0.22627160E+04 0.53611195E+03 0.16993195E+03 0.59909668E+02 0.25085610E-01 0.16757275E+00 0.49308144E+00 0.47345363E+00 Function: 8 1 2 0.25882293E+02 0.10300808E+02 0.47508996E+00 0.58600699E+00 Function: 9 1 2 0.41686720E+01 0.17121636E+01 0.55088333E+00 0.50696448E+00 Function: 10 1 2 0.56104715E+00 0.20621498E+00 0.58832554E+00 0.48294355E+00 >>>Symmetry d Function: 11 1 2 3 4 0.28252114E+03 0.83016427E+02 0.29732199E+02 0.10997211E+02 0.38711736E-01 0.22173708E+00 0.52824163E+00 0.41652035E+00 Function: 12 1 2 0.57441325E+01 0.18391154E+01 0.49658517E+00 0.62541835E+00 >>>Symmetry f Function: 13 1 2 3 0.12964403E+02 0.35520884E+01 0.93623754E+00 0.18767988E+00 0.51456508E+00 0.60454711E+00 ** HF RESULTS ** Electronic Energy : -0.821444825694658720D+04 Total Potential Energy: -0.164272434283461440D+05 Kinetic Energy : 0.821279517139955520D+04 One Electron Potential: 0.341416619956196880D+03 Virial : -0.200020128172108640D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.13701852E+04 -0.21585394E+03 -0.47411726E+02 -0.99750635E+01 -0.15418524E+0 LCAO coefficients -0.98747227E+00 0.35470869E+00 -0.16300756E+00 -0.76629640E-01 -0.30229423E-0 -0.39564655E-01 -0.10431541E+01 0.57193026E+00 0.28851680E+00 0.11122364E+0 -0.12371578E-01 0.15544873E-01 0.10967886E+01 0.70833063E+00 0.30608068E+0 -0.43841555E-02 0.15179646E-02 -0.73874898E-01 0.11278419E+01 0.59919086E+0 0.14534644E-02 -0.38456511E-03 0.12045564E-01 0.51102626E-01 -0.10913424E+0 -0.33865845E-03 0.85821839E-04 -0.25789393E-02 -0.70534551E-02 -0.36102177E-0 >>>Symmetry p Orbital Energies -0.20358050E+03 -0.42053528E+02 -0.79025996E+01 -0.91546319E+00 LCAO coefficients -0.97932116E+00 0.52111928E+00 0.24519301E+00 -0.86797218E-01 -0.46608591E-01 -0.10851380E+01 -0.74861496E+00 0.28479881E+00 0.85936605E-02 -0.48414241E-01 0.11780325E+01 -0.62466730E+00 -0.20906694E-02 0.63051135E-02 0.21107674E-01 0.11239810E+01 >>>Symmetry d Orbital Energies -0.32182456E+02 -0.41925529E+01 LCAO coefficients -0.98829963E+00 -0.42897097E+00 -0.30372611E-01 0.10769539E+01 >>>Symmetry f Orbital Energies -0.22872540E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.398020200E-01-0.315710309E-01 0.530936868E-01-0.158242758E-01 0.598375877E-01 0.634753044E-01-0.623341179E-02 0.246987474E-01 0.642014282E-01 0.580468035E-01 0.214677632E-02-0.803443805E-02-0.239848496E-01-0.471806204E-01 0.530182737E-01 -0.532747153E-03 0.156369370E-02 0.661841930E-02 0.838362253E-02-0.413662737E-01 0.437349853E-01 0.136661958E+00-0.153287673E+00 0.191708581E+00 0.651408767E-01 -0.212139293E+00 0.187409212E+00-0.183262772E-01 0.626447275E-01-0.142646710E+00 0.133033992E+00 0.203640744E+00-0.151566570E+00 0.203640744E+00 0.175438596E-01