------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.002972697766410 # Functions: 7 PQN / Exponent / Coefficient 1 0.220820490222E+02 0.234328095533E+00 1 0.238155417791E+01 0.477820650808E+00 1 0.173147024625E+03 0.809402431387E-01 1 0.186637207143E+04 0.157045886743E-01 1 0.629203401916E+04 0.487227319505E-02 1 0.262732236345E+00 0.185989979867E+00 1 0.346816791841E+05 0.344168707796E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** HAFNI 3F Z=72 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 0.79757322E+05 0.12006085E+05 0.27252375E+04 0.73630400E+03 0.16182803E-01 0.11429471E+00 0.42681150E+00 0.57242983E+00 Function: 2 1 2 3 0.10927228E+04 0.12714568E+03 0.57055157E+02 -0.11622057E+00 0.66842549E+00 0.40259053E+00 Function: 3 1 2 0.11158129E+03 0.18643128E+02 0.29063558E+00 -0.11422738E+01 Function: 4 1 2 0.23592095E+02 0.38170508E+01 -0.31531773E+00 0.11479075E+01 Function: 5 1 2 0.61121662E+01 0.55865718E+00 -0.93251726E-01 0.10348386E+01 Function: 6 1 2 0.11068116E+00 0.34096839E-01 -0.22796821E+00 -0.81162491E+00 >>>Symmetry p Function: 7 1 2 3 4 0.39909658E+04 0.93942716E+03 0.29570275E+03 0.10429165E+03 0.22096666E-01 0.15433245E+00 0.48230388E+00 0.49584208E+00 Function: 8 1 2 0.45032200E+02 0.18381552E+02 0.48431889E+00 0.57393396E+00 Function: 9 1 2 0.81162538E+01 0.32755317E+01 0.54560192E+00 0.51444747E+00 Function: 10 1 2 0.10733312E+01 0.38424607E+00 0.53205395E+00 0.54348150E+00 >>>Symmetry d Function: 11 1 2 3 4 0.55577463E+03 0.16287125E+03 0.58755707E+02 0.22050771E+02 0.30859027E-01 0.19638308E+00 0.52174425E+00 0.44325245E+00 Function: 12 1 2 0.11921544E+02 0.38784649E+01 0.49375593E+00 0.62523812E+00 Function: 13 1 2 3 0.22144626E+01 0.76071641E+00 0.23076493E+00 -0.95315366E-01 -0.41648098E+00 -0.66454640E+00 >>>Symmetry f Function: 14 1 2 3 0.34332953E+02 0.99382676E+01 0.27571622E+01 0.18503183E+00 0.52932221E+00 0.57553668E+00 ** HF RESULTS ** Electronic Energy : -0.143074050533152680D+05 Total Potential Energy: -0.286180891719946680D+05 Kinetic Energy : 0.143106841186794000D+05 One Electron Potential: 0.473677762637296400D+03 Virial : -0.199977086592528080D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.22287876E+04 -0.36901960E+03 -0.85109460E+02 -0.17508401E+02 -0.24129376E+0 LCAO coefficients -0.98657710E+00 0.35959268E+00 -0.17149380E+00 -0.83268891E-01 -0.31024704E-0 -0.42094209E-01 -0.10436629E+01 0.60000564E+00 0.31637898E+00 0.13772366E+0 -0.13621159E-01 0.15970868E-01 0.11080772E+01 0.76161530E+00 0.28451834E+0 -0.51151889E-02 0.15980881E-02 -0.75684022E-01 0.11397212E+01 0.76102412E+0 0.16654876E-02 -0.40371840E-03 0.11654267E-01 0.56010576E-01 -0.11627502E+0 0.34910618E-03 -0.80774994E-04 0.22146731E-02 0.70414702E-02 0.38437590E-0 >>>Symmetry p Orbital Energies -0.35282090E+03 -0.77590831E+02 -0.14348190E+02 -0.14510459E+01 LCAO coefficients -0.97562281E+00 -0.54752916E+00 -0.26902563E+00 0.91734258E-01 -0.53145969E-01 0.10941573E+01 0.81008605E+00 -0.29860591E+00 0.99417096E-02 0.46975611E-01 -0.12068816E+01 0.61367686E+00 -0.22460555E-02 -0.52448634E-02 -0.22644335E-01 -0.11137314E+01 >>>Symmetry d Orbital Energies -0.63753064E+02 -0.85762913E+01 -0.29430508E+00 LCAO coefficients -0.98353721E+00 0.46900971E+00 -0.10334220E+00 -0.39585886E-01 -0.10798693E+01 0.28699293E+00 -0.28224570E-02 0.42411107E-01 0.10235540E+01 >>>Symmetry f Orbital Energies -0.96203230E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.316672789E-01-0.259774631E-01 0.436503119E-01-0.135448310E-01 0.517737831E-01 0.526704358E-01-0.565147151E-02 0.236787269E-01 0.565658618E-01 0.535573876E-01 0.181119543E-02-0.867646567E-02-0.179475121E-01-0.524034094E-01 0.468997581E-01 0.389032861E-03-0.174977424E-02-0.404174506E-02-0.108475738E-01 0.329853411E-01 0.339847829E-01 0.111034834E+00-0.132093154E+00 0.162117472E+00 0.575928986E-01 -0.185009188E+00 0.152955665E+00-0.151687338E-01 0.514339317E-01-0.109401815E+00 0.103411921E+00 0.165201594E+00-0.131518526E+00 0.164466353E+00 0.419985868E-03 0.362884056E-02 0.293526683E-01 0.194444444E+00