------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.002394767755607 # Functions: 7 PQN / Exponent / Coefficient 1 0.170335821580E+02 0.265797806533E+00 1 0.177454151545E+01 0.444050868158E+00 1 0.139015589652E+03 0.900600089703E-01 1 0.153489399292E+04 0.175913280766E-01 1 0.209510786460E+00 0.176935480771E+00 1 0.290094654222E+05 0.361229156000E-03 1 0.524999010897E+04 0.520327827771E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** TERBI 6H Z=65 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 4 Symmetry Species : s p d f # Basis Functions : 6 4 2 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.64189319E+05 0.96725010E+04 0.21987496E+04 0.59505035E+03 0.16409123E-01 0.11558620E+00 0.42882465E+00 0.56929361E+00 Function: 2 1 2 3 0.88655331E+03 0.10329341E+03 0.46448670E+02 -0.11568496E+00 0.65692970E+00 0.41389414E+00 Function: 3 1 2 0.89041434E+02 0.14584870E+02 0.28621012E+00 -0.11384571E+01 Function: 4 1 2 0.18358598E+02 0.29358509E+01 -0.30339605E+00 0.11422841E+01 Function: 5 1 2 0.37528499E+01 0.42302917E+00 -0.19721282E+00 0.10771602E+01 Function: 6 1 2 0.35404453E-01 0.11291514E-01 0.93077462E+00 0.85631614E-01 >>>Symmetry p Function: 7 1 2 3 4 0.31087932E+04 0.73455166E+03 0.23214514E+03 0.81909958E+02 0.23424000E-01 0.16015868E+00 0.48708239E+00 0.48588074E+00 Function: 8 1 2 0.35409610E+02 0.14310041E+02 0.48145231E+00 0.57794287E+00 Function: 9 1 2 0.61269592E+01 0.24781377E+01 0.54907788E+00 0.51067164E+00 Function: 10 1 2 0.80825182E+00 0.27760681E+00 0.53933045E+00 0.54183265E+00 >>>Symmetry d Function: 11 1 2 3 4 0.41081932E+03 0.12097869E+03 0.43641069E+02 0.16311052E+02 0.34636592E-01 0.20874604E+00 0.52563796E+00 0.42866081E+00 Function: 12 1 2 0.86492183E+01 0.27619051E+01 0.50464124E+00 0.61828391E+00 >>>Symmetry f Function: 13 1 2 3 4 0.40244010E+02 0.12242599E+02 0.40272293E+01 0.11694196E+01 0.81826180E-01 0.32197629E+00 0.52462270E+00 0.43083773E+00 ** HF RESULTS ** Electronic Energy : -0.112176300443148760D+05 Total Potential Energy: -0.224361250744511480D+05 Kinetic Energy : 0.112184950301362740D+05 One Electron Potential: 0.410188564333401840D+03 Virial : -0.199992289644742240D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.18019003E+04 -0.29228776E+03 -0.66070495E+02 -0.13567091E+02 -0.18526245E+0 LCAO coefficients -0.98694048E+00 0.35747056E+00 -0.16796714E+00 -0.81024883E-01 -0.30706504E-0 -0.41019817E-01 -0.10424481E+01 0.58739261E+00 0.30344820E+00 0.11948570E+0 -0.13084247E-01 0.17924238E-01 0.11013197E+01 0.75020780E+00 0.30305058E+0 -0.47546040E-02 0.19368730E-02 -0.74603747E-01 0.11431597E+01 0.64895464E+0 0.14907251E-02 -0.47993403E-03 0.11199810E-01 0.51581832E-01 -0.11098052E+0 -0.31120803E-03 0.96686584E-04 -0.21496410E-02 -0.65658600E-02 -0.37964647E-0 >>>Symmetry p Orbital Energies -0.27792577E+03 -0.59574665E+02 -0.10933301E+02 -0.10715121E+01 LCAO coefficients -0.97726910E+00 -0.53710276E+00 -0.25973503E+00 0.87265402E-01 -0.50191511E-01 0.10910021E+01 0.78696168E+00 -0.28502196E+00 0.92626855E-02 0.46791108E-01 -0.11965912E+01 0.59819177E+00 -0.20910118E-02 -0.53366863E-02 -0.21635225E-01 -0.11102954E+01 >>>Symmetry d Orbital Energies -0.47613801E+02 -0.61565745E+01 LCAO coefficients -0.98628950E+00 -0.45248318E+00 -0.34044449E-01 0.10845962E+01 >>>Symmetry f Orbital Energies -0.56236406E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.350039185E-01-0.282656622E-01 0.474024978E-01-0.145538092E-01 0.550865174E-01 0.577222592E-01-0.590235851E-02 0.235782074E-01 0.606661815E-01 0.540599758E-01 0.188736026E-02-0.766737625E-02-0.203752682E-01-0.455846371E-01 0.461188809E-01 -0.412978278E-03 0.142894560E-02 0.481958848E-02 0.830129382E-02-0.319490148E-01 0.366624377E-01 0.121718013E+00-0.141452989E+00 0.174770854E+00 0.607041843E-01 -0.195984909E+00 0.165409762E+00-0.159435908E-01 0.542243235E-01-0.117886174E+00 0.113839085E+00 0.181155077E+00-0.140671961E+00 0.181155077E+00 0.138461538E+00