------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001136454910876 # Functions: 6 PQN / Exponent / Coefficient 1 0.610639957306E+01 0.401901741827E+00 1 0.466645863035E+00 0.429406313676E+00 1 0.627193511652E+02 0.135865732218E+00 1 0.179678734478E+05 0.336184295385E-03 1 0.801905469572E+03 0.265166562459E-01 1 0.307511357546E+04 0.597337173705E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** PALLADIUM [Kr]5S(1)4D(9) 3D Z=46 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 0.31573312E+05 0.47574320E+04 0.10797572E+04 0.29146900E+03 0.16699263E-01 0.11751394E+00 0.43297201E+00 0.56409022E+00 Function: 2 1 2 3 0.43576522E+03 0.49660607E+02 0.21555920E+02 -0.11274086E+00 0.65624097E+00 0.41516747E+00 Function: 3 1 2 0.42319595E+02 0.59695253E+01 0.25422778E+00 -0.11124160E+01 Function: 4 1 2 0.72173961E+01 0.92955623E+00 -0.26816166E+00 0.11088913E+01 Function: 5 1 2 0.85857698E-01 0.34459094E-01 0.45218835E+00 0.58420148E+00 >>>Symmetry p Function: 6 1 2 3 4 0.14437004E+04 0.33962124E+03 0.10615191E+03 0.36717607E+02 0.25059920E-01 0.16836094E+00 0.49692764E+00 0.47242591E+00 Function: 7 1 2 0.15271875E+02 0.57026067E+01 0.46938408E+00 0.59944160E+00 Function: 8 1 2 0.19033554E+01 0.66094733E+00 -0.56557680E+00 -0.51388119E+00 >>>Symmetry d Function: 9 1 2 3 0.84450651E+02 0.23268187E+02 0.71832609E+01 0.12517695E+00 0.49398445E+00 0.58089521E+00 Function: 10 1 2 3 0.34312236E+01 0.11070964E+01 0.32129891E+00 0.23785224E+00 0.55745704E+00 0.43662697E+00 ** HF RESULTS ** Electronic Energy : -0.493240304795263760D+04 Total Potential Energy: -0.986600182033590880D+04 Kinetic Energy : 0.493359877238327040D+04 One Electron Potential: 0.255542928458466640D+03 Virial : -0.199975763646664440D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.87226493E+03 -0.12800569E+03 -0.24284715E+02 -0.37131237E+01 -0.21161836E+0 LCAO coefficients 0.98808225E+00 0.34910338E+00 0.15339168E+00 -0.63312699E-01 -0.13031313E-0 0.37985178E-01 -0.10416367E+01 -0.53521536E+00 0.23998934E+00 0.62614737E-0 0.10712152E-01 0.16333593E-01 -0.10915551E+01 0.58550689E+00 0.10357292E+0 0.32088175E-02 0.15039293E-02 0.60650886E-01 0.10919493E+01 0.42075809E+0 -0.56439541E-03 -0.21176861E-03 -0.59301493E-02 0.34810630E-01 -0.10628039E+0 >>>Symmetry p Orbital Energies -0.11861946E+03 -0.20469197E+02 -0.24514097E+01 LCAO coefficients -0.98224328E+00 0.48904668E+00 0.19361003E+00 -0.41763674E-01 -0.10809576E+01 -0.59493649E+00 -0.61906127E-02 0.37472506E-01 -0.11224983E+01 >>>Symmetry d Orbital Energies -0.13331242E+02 -0.45876394E+00 LCAO coefficients -0.98580381E+00 -0.30673883E+00 -0.51991543E-01 0.10311134E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.489479183E-01-0.368527267E-01 0.622808974E-01-0.164255426E-01 0.618581124E-01 0.669589593E-01-0.511972430E-02 0.209846155E-01 0.517381363E-01 0.558505685E-01 0.276493583E-03-0.187359636E-02-0.245160048E-02-0.161688712E-01 0.246097109E-01 0.161928699E+00-0.157252781E+00 0.198803879E+00-0.503270685E-01 0.163713272E+00 0.164536292E+00 0.229671522E+00-0.101478606E+00 0.208603997E+00