------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000518403352556 # Functions: 6 PQN / Exponent / Coefficient 1 0.300515657300E+01 0.494200116307E+00 1 0.367410428429E+02 0.177307415308E+00 1 0.482612727030E+03 0.329330972899E-01 1 0.178116643401E+04 0.858250476550E-02 1 0.101265828568E+05 0.534113016787E-03 1 0.253226121174E+00 0.286442753312E+00 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** RUBIDIUM [Kr]5S(1) 2S Z=37 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 3 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.20148222E+05 0.30359143E+04 0.68820492E+03 0.18543488E+03 0.16923208E-01 0.11899232E+00 0.43604409E+00 0.56018155E+00 Function: 2 1 2 3 0.27794128E+03 0.31098605E+02 0.13302277E+02 -0.11055421E+00 0.65367361E+00 0.41745234E+00 Function: 3 1 2 0.26630436E+02 0.32452757E+01 0.23128540E+00 -0.10930403E+01 Function: 4 1 2 0.35868768E+01 0.36763357E+00 -0.21934386E+00 0.10775457E+01 Function: 5 1 2 0.34439646E-01 0.12705269E-01 0.35885439E-01 0.96980800E+00 >>>Symmetry p Function: 6 1 2 3 4 0.87821882E+03 0.20610115E+03 0.63903496E+02 0.21789460E+02 0.26467407E-01 0.17482251E+00 0.50368060E+00 0.46250703E+00 Function: 7 1 2 0.86289425E+01 0.29526316E+01 0.47076942E+00 0.60939874E+00 Function: 8 1 2 0.72724593E+00 0.24059367E+00 0.52150169E+00 0.56470282E+00 >>>Symmetry d Function: 9 1 2 3 0.40879489E+02 0.10847220E+02 0.30519319E+01 0.14657434E+00 0.51253928E+00 0.57021601E+00 ** HF RESULTS ** Electronic Energy : -0.293454074945120880D+04 Total Potential Energy: -0.586928976368591680D+04 Kinetic Energy : 0.293474901423470840D+04 One Electron Potential: 0.189471287556643480D+03 Virial : -0.199992903489106240D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.55071095E+03 -0.74983515E+02 -0.12068211E+02 -0.15348377E+01 -0.12754514E+0 LCAO coefficients 0.98886463E+00 0.34274711E+00 -0.14203138E+00 0.47890095E-01 -0.70037702E-0 0.35843618E-01 -0.10406264E+01 0.48934861E+00 -0.17630780E+00 0.31812622E-0 0.91130846E-02 0.16217227E-01 0.10799940E+01 -0.44570551E+00 0.54507665E-0 0.22288955E-02 0.13333545E-02 -0.53630364E-01 -0.10544449E+01 0.27519653E+0 -0.28642423E-03 -0.15122684E-03 0.46383590E-02 -0.24344193E-01 -0.10283534E+0 >>>Symmetry p Orbital Energies -0.67870531E+02 -0.94439581E+01 -0.82858447E+00 LCAO coefficients 0.98587847E+00 0.44783291E+00 -0.13343008E+00 0.35473798E-01 -0.10719770E+01 0.41441640E+00 -0.43297162E-02 -0.33029644E-01 -0.10598327E+01 >>>Symmetry d Orbital Energies -0.45811848E+01 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.604226886E-01-0.431659330E-01 0.732562538E-01-0.173360847E-01 0.639343265E-01 0.738849773E-01-0.445220554E-02 0.175927199E-01 0.453614643E-01 0.623029016E-01 0.155834588E-03-0.104306592E-02-0.131588039E-02-0.125491494E-01 0.286145754E-01 0.193023934E+00-0.162288438E+00 0.214400118E+00 0.396821284E-01-0.131013607E+00 0.182327844E+00 0.270270270E+00