------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000705762694610 # Functions: 6 PQN / Exponent / Coefficient 1 0.352614893447E+01 0.474223189855E+00 1 0.412101321691E+02 0.167327113465E+00 1 0.508295795078E+03 0.302451199854E-01 1 0.177236603760E+04 0.947658475371E-02 1 0.988381767197E+04 0.651557045109E-03 1 0.280203985479E+00 0.318076434896E+00 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** YTTRIUM [Kr]5S(2)4D(1) 2D Z=39 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 3 2 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.22515516E+05 0.33906506E+04 0.76843515E+03 0.20705579E+03 0.16822659E-01 0.11842864E+00 0.43506073E+00 0.56158074E+00 Function: 2 1 2 3 0.31005863E+03 0.34865464E+02 0.14997429E+02 -0.11113905E+00 0.65317981E+00 0.41791714E+00 Function: 3 1 2 0.29770473E+02 0.37926335E+01 0.23672338E+00 -0.10981425E+01 Function: 4 1 2 0.41648711E+01 0.50087210E+00 -0.24913984E+00 0.10974105E+01 Function: 5 1 2 0.51609984E-01 0.21388083E-01 0.70696838E+00 0.32259061E+00 >>>Symmetry p Function: 6 1 2 3 4 0.98489934E+03 0.23174289E+03 0.72173669E+02 0.24750282E+02 0.26358828E-01 0.17391689E+00 0.50176773E+00 0.46415680E+00 Function: 7 1 2 0.10055051E+02 0.35355160E+01 0.46196923E+00 0.61425317E+00 Function: 8 1 2 0.96549955E+00 0.33844952E+00 0.54379181E+00 0.53458232E+00 >>>Symmetry d Function: 9 1 2 3 0.50374291E+02 0.13534005E+02 0.39442808E+01 0.13676824E+00 0.50193352E+00 0.57893349E+00 Function: 10 1 2 3 0.15554636E+01 0.64203479E+00 0.21895866E+00 0.15765863E+00 0.34808365E+00 0.66454667E+00 ** HF RESULTS ** Electronic Energy : -0.332764532216473680D+04 Total Potential Energy: -0.665592381134394000D+04 Kinetic Energy : 0.332827848917920240D+04 One Electron Potential: 0.203469260688429320D+03 Virial : -0.199980976140772960D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.61586484E+03 -0.85700038E+02 -0.14659520E+02 -0.21336218E+01 -0.18914285E+0 LCAO coefficients 0.98863245E+00 0.34434381E+00 -0.14494714E+00 0.53289776E-01 -0.13204091E-0 0.36521379E-01 -0.10406131E+01 0.50303996E+00 -0.19763962E+00 0.62916125E-0 0.96298566E-02 0.16737925E-01 0.10818362E+01 -0.49577659E+00 0.99457176E-0 0.27206619E-02 0.15654077E-02 -0.60064619E-01 -0.10582926E+01 0.51180882E+0 -0.60482040E-03 -0.30214730E-03 0.84437812E-02 -0.38142811E-01 -0.10981813E+0 >>>Symmetry p Orbital Energies -0.78086283E+02 -0.11773543E+02 -0.12720249E+01 LCAO coefficients -0.98480371E+00 0.45962822E+00 0.15547284E+00 -0.37410430E-01 -0.10731017E+01 -0.48127140E+00 0.49777707E-02 -0.36941003E-01 0.10801632E+01 >>>Symmetry d Orbital Energies -0.64145202E+01 -0.23734691E+00 LCAO coefficients -0.99033466E+00 -0.21949024E+00 -0.50298087E-01 0.10131184E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.574354149E-01-0.416922641E-01 0.707835110E-01-0.173598092E-01 0.647572715E-01 0.731501890E-01-0.525324903E-02 0.214991841E-01 0.523745710E-01 0.710537990E-01 0.108122819E-02-0.584768126E-02-0.832695303E-02-0.535591700E-01 0.619245541E-01 0.185425886E+00-0.163449394E+00 0.213010615E+00 0.449399359E-01-0.147814284E+00 0.179714149E+00 0.252712904E+00 0.141410153E-01 0.269668662E-01