------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001770638499202 # Functions: 5 PQN / Exponent / Coefficient 1 0.116896633820E+01 0.711390811658E+00 1 0.211875063466E+02 0.234878951870E+00 1 0.292254770755E+03 0.407506520837E-01 1 0.105770323275E+04 0.121783088582E-01 1 0.596325228169E+04 0.801275529490E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** ZINC [Ar]4S(2)3D(10) 1S Z=30 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 0.12983204E+05 0.19580127E+04 0.44408210E+03 0.11959459E+03 0.17273201E-01 0.12105826E+00 0.43948293E+00 0.55527413E+00 Function: 2 1 2 3 0.18003500E+03 0.19676209E+02 0.83265507E+01 -0.10802089E+00 0.64926419E+00 0.42111859E+00 Function: 3 1 2 0.17038240E+02 0.17456209E+01 0.21500645E+00 -0.10763728E+01 Function: 4 1 2 0.10158803E+00 0.35743102E-01 0.69760998E+00 0.34423931E+00 >>>Symmetry p Function: 5 1 2 3 4 0.52928899E+03 0.12373189E+03 0.38083464E+02 0.12835696E+02 0.28885081E-01 0.18594862E+00 0.51296117E+00 0.44537104E+00 Function: 6 1 2 0.46443241E+01 0.13869466E+01 0.50544214E+00 0.59481757E+00 >>>Symmetry d Function: 7 1 2 3 0.18365610E+02 0.45910454E+01 0.10873888E+01 0.16714071E+00 0.51143422E+00 0.59620142E+00 ** HF RESULTS ** Electronic Energy : -0.177505636107913680D+04 Total Potential Energy: -0.354972630869638640D+04 Kinetic Energy : 0.177466994761724920D+04 One Electron Potential: 0.141938904192963520D+03 Virial : -0.200021773821234000D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.35277416E+03 -0.44254562E+02 -0.54795115E+01 -0.27012310E+00 LCAO coefficients 0.98965521E+00 -0.33550305E+00 0.13075979E+00 0.27688854E-01 0.33664260E-01 0.10398627E+01 -0.43589182E+00 -0.63210838E-01 0.76500557E-02 -0.15341014E-01 -0.10671656E+01 -0.34147735E+00 0.10668769E-02 -0.74708896E-03 0.37123497E-01 -0.10404127E+01 >>>Symmetry p Orbital Energies -0.38837212E+02 -0.37087256E+01 LCAO coefficients -0.99009963E+00 -0.40122671E+00 -0.27216386E-01 0.10679604E+01 >>>Symmetry d Orbital Energies -0.57832022E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.739896357E-01-0.499077967E-01 0.850963397E-01-0.181706118E-01 0.628078390E-01 0.837161987E-01-0.301961112E-02 0.651234330E-02 0.420906773E-01 0.722558943E-01 0.228256031E+00-0.160618923E+00 0.228256031E+00 0.333333333E+00