------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000818537853601 # Functions: 6 PQN / Exponent / Coefficient 1 0.483270614068E+01 0.433509081814E+00 1 0.367506321048E+00 0.381686120414E+00 1 0.524074522044E+02 0.148792289073E+00 1 0.135973756473E+05 0.474582997313E-03 1 0.651053076880E+03 0.278773308867E-01 1 0.236153332139E+04 0.766059481566E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** TECHNETIUM [Kr]5S(2)4D(5) 6S Z=43 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 3 2 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.27507469E+05 0.41442702E+04 0.93999740E+03 0.25354167E+03 0.16743596E-01 0.11783987E+00 0.43376405E+00 0.56316660E+00 Function: 2 1 2 3 0.37912972E+03 0.43022086E+02 0.18624489E+02 -0.11214031E+00 0.65423661E+00 0.41703399E+00 Function: 3 1 2 0.36623809E+02 0.49796937E+01 0.24770494E+00 -0.11070330E+01 Function: 4 1 2 0.57846474E+01 0.74715261E+00 -0.26425674E+00 0.11079562E+01 Function: 5 1 2 0.73403358E-01 0.27858866E-01 0.70147987E+00 0.33445557E+00 >>>Symmetry p Function: 6 1 2 3 4 0.12470073E+04 0.29319477E+03 0.91387445E+02 0.31457493E+02 0.25208335E-01 0.16887167E+00 0.49753623E+00 0.47223754E+00 Function: 7 1 2 0.12971372E+02 0.47419279E+01 0.46218138E+00 0.60905871E+00 Function: 8 1 2 0.15018126E+01 0.53242913E+00 -0.54758357E+00 -0.52924517E+00 >>>Symmetry d Function: 9 1 2 3 0.68998122E+02 0.18849346E+02 0.57145459E+01 0.12917612E+00 0.49631235E+00 0.58030207E+00 Function: 10 1 2 3 0.26199788E+01 0.86846729E+00 0.27222691E+00 0.21576294E+00 0.55273418E+00 0.44233884E+00 ** HF RESULTS ** Electronic Energy : -0.420000558419959120D+04 Total Potential Energy: -0.840117074529652160D+04 Kinetic Energy : 0.420116516109693120D+04 One Electron Potential: 0.232632628094410400D+03 Virial : -0.199972398683392000D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.75698229E+03 -0.10896017E+03 -0.20049545E+02 -0.31283581E+01 -0.22726540E+0 LCAO coefficients 0.98828916E+00 0.34724377E+00 -0.15008415E+00 0.60172650E-01 -0.14400515E-0 0.37438659E-01 -0.10411071E+01 0.52265019E+00 -0.22504772E+00 0.69023290E-0 0.10335420E-01 0.16775085E-01 0.10868756E+01 -0.55975255E+00 0.11230426E+0 0.31137386E-02 0.16099786E-02 -0.61420319E-01 -0.10800313E+01 0.49965769E+0 -0.65373312E-03 -0.28094305E-03 0.74497528E-02 -0.37552118E-01 -0.10908712E+0 >>>Symmetry p Orbital Energies -0.10033829E+03 -0.16636165E+02 -0.20220536E+01 LCAO coefficients 0.98292186E+00 0.47793935E+00 0.18179498E+00 0.40864944E-01 -0.10769910E+01 -0.56086750E+00 0.59316175E-02 0.38303294E-01 -0.11088450E+01 >>>Symmetry d Orbital Energies -0.10266558E+02 -0.52668555E+00 LCAO coefficients -0.98646471E+00 -0.28726354E+00 -0.53131729E-01 0.10260653E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.522626551E-01-0.388367379E-01 0.657618379E-01-0.169658055E-01 0.636930847E-01 0.701219502E-01-0.551898870E-02 0.226870393E-01 0.552527360E-01 0.660423340E-01 0.107793243E-02-0.583096472E-02-0.868875416E-02-0.469734688E-01 0.554170323E-01 0.171294532E+00-0.160892717E+00 0.205974691E+00-0.495196716E-01 0.162113090E+00 0.171772974E+00 0.235900649E+00-0.441688363E-01 0.123076270E+00