------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000807853267680 # Functions: 5 PQN / Exponent / Coefficient 1 0.657410201819E+00 0.635212542832E+00 1 0.125992022693E+02 0.297076751089E+00 1 0.183482934345E+03 0.513494665838E-01 1 0.667647053481E+03 0.153471379380E-01 1 0.376040644655E+04 0.101410155738E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** CHROMIUM [Ar]4S(2)3D(4) 5D Z=24 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 4 2 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.81627351E+04 0.12312099E+04 0.27896724E+03 0.74961109E+02 0.17572955E-01 0.12291061E+00 0.44286686E+00 0.55078359E+00 Function: 2 1 2 3 0.11255598E+03 0.12086095E+02 0.50684961E+01 -0.10507346E+00 0.62973159E+00 0.43996692E+00 Function: 3 1 2 0.97470760E+01 0.10147810E+01 0.21550110E+00 -0.10775338E+01 Function: 4 1 2 0.71065149E-01 0.25642437E-01 0.75767813E+00 0.27755718E+00 >>>Symmetry p Function: 5 1 2 3 4 0.31966625E+03 0.74336413E+02 0.22609452E+02 0.75121772E+01 0.29561142E-01 0.18745152E+00 0.50956025E+00 0.45083944E+00 Function: 6 1 2 0.25599024E+01 0.77849802E+00 0.49749071E+00 0.59990089E+00 >>>Symmetry d Function: 7 1 2 3 0.96954095E+01 0.23764491E+01 0.57768489E+00 0.15491019E+00 0.49942827E+00 0.61098255E+00 ** HF RESULTS ** Electronic Energy : -0.104200452083897360D+04 Total Potential Energy: -0.208383662998555920D+04 Kinetic Energy : 0.104183210914658580D+04 One Electron Potential: 0.103167071178617340D+03 Virial : -0.200016548894094760D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.22025287E+03 -0.26398538E+02 -0.34432577E+01 -0.23024316E+00 LCAO coefficients 0.99028263E+00 -0.32567551E+00 0.12224980E+00 0.29728032E-01 0.32477777E-01 0.10373970E+01 -0.41798162E+00 -0.67458390E-01 0.74416033E-02 -0.15616812E-01 -0.10585090E+01 -0.39843208E+00 0.12238091E-02 -0.96277126E-03 0.39711798E-01 -0.10567529E+01 >>>Symmetry p Orbital Energies -0.22331480E+02 -0.22040889E+01 LCAO coefficients -0.99074792E+00 -0.37957848E+00 -0.26740488E-01 0.10606348E+01 >>>Symmetry d Orbital Energies -0.49205060E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.918794158E-01-0.597993642E-01 0.104708877E+00-0.214653035E-01 0.755592942E-01 0.106624065E+00-0.417249246E-02 0.895483575E-02 0.631721808E-01 0.931921700E-01 0.281415314E+00-0.188050531E+00 0.281415314E+00 0.166666667E+00