------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.003279052828741 # Functions: 7 PQN / Exponent / Coefficient 1 0.297079860190E+01 0.462354263364E+00 1 0.258187627223E+02 0.217191308882E+00 1 0.196969109449E+03 0.756917150773E-01 1 0.213172588506E+04 0.149657470563E-01 1 0.727486876020E+04 0.437520359242E-02 1 0.310804801525E+00 0.225117925776E+00 1 0.401286872977E+05 0.303835563977E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** OSMI 5D Z=76 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 4 Symmetry Species : s p d f # Basis Functions : 6 4 3 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.88662141E+05 0.13365047E+05 0.30376112E+04 0.82177228E+03 0.16227809E-01 0.11438347E+00 0.42661969E+00 0.57237831E+00 Function: 2 1 2 3 0.12209877E+04 0.14220495E+03 0.63466702E+02 -0.11653270E+00 0.67192825E+00 0.39952902E+00 Function: 3 1 2 0.12507189E+03 0.21232462E+02 0.29490666E+00 -0.11456720E+01 Function: 4 1 2 0.26433756E+02 0.44699873E+01 -0.32697501E+00 0.11574512E+01 Function: 5 1 2 0.58909653E+01 0.73997598E+00 -0.21676359E+00 0.10905388E+01 Function: 6 1 2 0.99427832E-01 0.33454958E-01 -0.51797642E+00 -0.53354908E+00 >>>Symmetry p Function: 7 1 2 3 4 0.44369218E+04 0.10473465E+04 0.33096029E+03 0.11724125E+03 0.22297303E-01 0.15491657E+00 0.48210297E+00 0.49470822E+00 Function: 8 1 2 0.51026583E+02 0.20988814E+02 0.48494995E+00 0.57239654E+00 Function: 9 1 2 0.94993828E+01 0.39381376E+01 0.53547389E+00 0.52134223E+00 Function: 10 1 2 0.13762727E+01 0.50723739E+00 0.57667334E+00 0.49454213E+00 >>>Symmetry d Function: 11 1 2 3 4 0.62955574E+03 0.18593303E+03 0.67663371E+02 0.25622095E+02 0.30706689E-01 0.19421935E+00 0.51849357E+00 0.44611745E+00 Function: 12 1 2 0.14271338E+02 0.47875478E+01 0.48327206E+00 0.62969292E+00 Function: 13 1 2 3 0.24089859E+01 0.81889557E+00 0.26652675E+00 0.19075758E+00 0.55486817E+00 0.44936480E+00 >>>Symmetry f Function: 14 1 2 3 0.44246518E+02 0.13102200E+02 0.38528640E+01 0.17589988E+00 0.53088764E+00 0.56452712E+00 ** HF RESULTS ** Electronic Energy : -0.162757280729761260D+05 Total Potential Energy: -0.325565042735562880D+05 Kinetic Energy : 0.162807762005801640D+05 One Electron Potential: 0.510367598550128720D+03 Virial : -0.199968993323525600D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.24943176E+04 -0.41809974E+03 -0.98445505E+02 -0.21277195E+02 -0.32623362E+0 LCAO coefficients -0.98645652E+00 0.36067802E+00 -0.17309615E+00 -0.85098168E-01 0.35072969E-0 -0.42408218E-01 -0.10448509E+01 0.60565893E+00 0.32363358E+00 -0.13985721E+0 -0.14009879E-01 0.13999926E-01 0.11093634E+01 0.77461948E+00 -0.34216211E+0 -0.52553972E-02 0.11857560E-02 -0.77616344E-01 0.11464326E+01 -0.73183545E+0 0.17958505E-02 -0.29949158E-03 0.12405705E-01 0.55751007E-01 0.11403809E+0 0.38872914E-03 -0.60879810E-04 0.24130098E-02 0.67053418E-02 -0.38625148E-0 >>>Symmetry p Orbital Energies -0.40082796E+03 -0.90316848E+02 -0.17771097E+02 -0.21136621E+01 LCAO coefficients -0.97524782E+00 -0.55246811E+00 -0.27669184E+00 0.10425866E+00 -0.53659239E-01 0.10947789E+01 0.83202006E+00 -0.34126653E+00 0.10333678E-01 0.49178809E-01 -0.12148925E+01 0.70262332E+00 -0.25223981E-02 -0.58646914E-02 -0.25059936E-01 -0.11457540E+01 >>>Symmetry d Orbital Energies -0.75350627E+02 -0.11337471E+02 -0.50825419E+00 LCAO coefficients -0.98160082E+00 0.48640647E+00 0.13461903E+00 -0.42921064E-01 -0.10818446E+01 -0.36992011E+00 0.37170788E-02 -0.47465599E-01 0.10408600E+01 >>>Symmetry f Orbital Energies -0.26367186E+01 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.300452861E-01-0.248765714E-01 0.417327470E-01-0.132713046E-01 0.505332086E-01 0.515692111E-01-0.558039568E-02 0.227225049E-01 0.564230917E-01 0.497241157E-01 0.194795079E-02-0.808761114E-02-0.207709776E-01-0.461454413E-01 0.429729159E-01 0.444329341E-03-0.155472680E-02-0.513811257E-02-0.882016786E-02 0.312188957E-01 0.324534224E-01 0.106086123E+00-0.129204079E+00 0.158695286E+00 0.587617580E-01 -0.189049164E+00 0.155697534E+00-0.168664549E-01 0.574534638E-01-0.122353082E+00 0.103691136E+00 0.159342736E+00-0.135253637E+00 0.165044007E+00 0.150882838E-01 -0.473237296E-01 0.858290208E-01 0.184210526E+00