------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001392342814837 # Functions: 6 PQN / Exponent / Coefficient 1 0.850545618822E+01 0.357389066020E+00 1 0.654970567275E+00 0.493985677829E+00 1 0.805998485533E+02 0.119212425962E+00 1 0.983999714290E+03 0.234358618009E-01 1 0.363467693596E+04 0.563169797318E-02 1 0.206270032315E+05 0.345270416060E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** ANTIMONY [Kr]5S(2)4D(10)5P(3) 4S Z=51 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 4 2 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.39037392E+05 0.58833886E+04 0.13360420E+04 0.36090562E+03 0.16603582E-01 0.11685166E+00 0.43158733E+00 0.56585503E+00 Function: 2 1 2 3 0.53864237E+03 0.61948789E+02 0.27168501E+02 -0.11371171E+00 0.65474540E+00 0.41660778E+00 Function: 3 1 2 0.52721536E+02 0.78734805E+01 0.26544795E+00 -0.11215554E+01 Function: 4 1 2 0.95599341E+01 0.13789591E+01 -0.28589892E+00 0.11252890E+01 Function: 5 1 2 0.19282352E+00 0.77802766E-01 -0.64770971E+00 -0.38644828E+00 >>>Symmetry p Function: 6 1 2 3 4 0.18245066E+04 0.42961613E+03 0.13471850E+03 0.46890395E+02 0.24403679E-01 0.16519340E+00 0.49323402E+00 0.47781179E+00 Function: 7 1 2 0.19763220E+02 0.76262817E+01 0.47121484E+00 0.59356214E+00 Function: 8 1 2 0.28556369E+01 0.10859600E+01 0.54380041E+00 0.52377709E+00 Function: 9 1 2 0.26326927E+00 0.86714117E-01 0.49269114E+00 0.59343755E+00 >>>Symmetry d Function: 10 1 2 3 4 0.21457147E+03 0.62239635E+02 0.21806485E+02 0.78374354E+01 0.38960673E-01 0.22366455E+00 0.52942134E+00 0.42128731E+00 Function: 11 1 2 0.36553965E+01 0.10636054E+01 0.48470748E+00 0.65351111E+00 ** HF RESULTS ** Electronic Energy : -0.630815901274975920D+04 Total Potential Energy: -0.126157263788109160D+05 Kinetic Energy : 0.630756736606115760D+04 One Electron Potential: 0.294062624318822200D+03 Virial : -0.200009379950371760D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.10841069E+04 -0.16465461E+03 -0.33548790E+02 -0.60016162E+01 -0.56687778E+0 LCAO coefficients 0.98771193E+00 0.35177434E+00 0.15818025E+00 -0.70017790E-01 0.20126679E-0 0.39003019E-01 -0.10418941E+01 -0.55298548E+00 0.26292153E+00 -0.99454634E-0 0.11513438E-01 0.16792713E-01 -0.10943451E+01 0.65101068E+00 -0.16041334E+0 0.38934559E-02 0.17049853E-02 0.67567173E-01 0.11056786E+01 -0.64777452E+0 0.97351867E-03 0.33804064E-03 0.88812120E-02 -0.43738346E-01 -0.11471408E+0 >>>Symmetry p Orbital Energies -0.15396500E+03 -0.29040562E+02 -0.43911179E+01 -0.32627186E+00 LCAO coefficients -0.98037858E+00 -0.50523359E+00 -0.21893176E+00 -0.55118266E-01 -0.45152985E-01 0.10827225E+01 0.67031572E+00 0.17793229E+00 0.75656510E-02 0.43019903E-01 -0.11473835E+01 -0.39828489E+00 -0.13907468E-02 -0.46146646E-02 -0.18537954E-01 0.10529153E+01 >>>Symmetry d Orbital Energies -0.20749633E+02 -0.16078815E+01 LCAO coefficients -0.99059745E+00 -0.36352287E+00 -0.28329109E-01 0.10548126E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.442999457E-01-0.341858925E-01 0.577206478E-01-0.160498427E-01 0.608022247E-01 0.646099267E-01-0.590757227E-02 0.247955029E-01 0.588119143E-01 0.645772702E-01 -0.137571530E-02 0.763633729E-02 0.114384571E-01 0.545358798E-01 0.516833318E-01 0.148923914E+00-0.153980659E+00 0.192879984E+00 0.548288853E-01-0.178424949E+00 0.164436727E+00-0.500328118E-02 0.179562194E-01-0.443809490E-01 0.652567325E-01 0.218320035E+00-0.139366968E+00 0.218320035E+00