------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001867290128448 # Functions: 7 PQN / Exponent / Coefficient 1 0.133211443381E+02 0.297138278170E+00 1 0.137533091467E+01 0.402323382541E+00 1 0.114111716886E+03 0.995248622495E-01 1 0.135027040830E+04 0.200974586922E-01 1 0.498705038404E+04 0.469983877345E-02 1 0.157272820844E+00 0.175928672741E+00 1 0.282517753513E+05 0.287506833472E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** PRASEODYMIUM [Xe]4F(3)6S(2) 4I Z=59 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 0.78739826E+04 0.52210047E+05 0.17936858E+04 0.48623712E+03 0.11690715E+00 0.16648743E-01 0.43065037E+00 0.56629322E+00 Function: 2 1 2 3 0.72590016E+03 0.84094999E+02 0.37091458E+02 -0.11484139E+00 0.66070015E+00 0.41085189E+00 Function: 3 1 2 0.72044706E+02 0.11499660E+02 0.27950201E+00 -0.11332349E+01 Function: 4 1 2 0.13761547E+02 0.22843248E+01 -0.31872010E+00 0.11521641E+01 Function: 5 1 2 0.27038527E+01 0.34773046E+00 -0.27126605E+00 0.11096928E+01 Function: 6 1 2 0.11893365E-01 0.35917485E-01 0.18604072E+00 0.84429795E+00 >>>Symmetry p Function: 7 1 2 3 4 0.24827365E+04 0.58646133E+03 0.18516379E+03 0.65187276E+02 0.24288758E-01 0.16450666E+00 0.49150484E+00 0.47811302E+00 Function: 8 1 2 0.28101489E+02 0.11234265E+02 0.47747641E+00 0.58313689E+00 Function: 9 1 2 0.46255504E+01 0.18978242E+01 0.55106996E+00 0.50690386E+00 Function: 10 1 2 0.62991351E+00 0.22951040E+00 0.56282356E+00 0.51017932E+00 >>>Symmetry d Function: 11 1 2 3 4 0.31121385E+03 0.91546390E+02 0.32936364E+02 0.12259166E+02 0.37809796E-01 0.21876904E+00 0.52635460E+00 0.41979512E+00 Function: 12 1 2 0.64440714E+01 0.20648098E+01 0.49793112E+00 0.62401278E+00 >>>Symmetry f Function: 13 1 2 3 4 0.28133599E+02 0.83809043E+01 0.27216209E+01 0.79654343E+00 0.80943918E-01 0.31462724E+00 0.52401600E+00 0.44021104E+00 ** HF RESULTS ** Electronic Energy : -0.891411887225080480D+04 Total Potential Energy: -0.178273098683302120D+05 Kinetic Energy : 0.891319099607940960D+04 One Electron Potential: 0.358147501255556960D+03 Virial : -0.200010410145724520D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.14725848E+04 -0.23393215E+03 -0.51871226E+02 -0.10872861E+02 -0.16268025E+0 LCAO coefficients -0.98729025E+00 0.35536374E+00 -0.16434948E+00 -0.77786212E-01 -0.30473181E-0 -0.40105120E-01 -0.10430873E+01 0.57631029E+00 0.29351457E+00 0.11306232E+0 -0.12636270E-01 0.15773248E-01 0.10983548E+01 0.71758276E+00 0.30740986E+0 -0.44991061E-02 0.15427966E-02 -0.73999116E-01 0.11312345E+01 0.60487976E+0 0.14769846E-02 -0.38718715E-03 0.11829611E-01 0.51075839E-01 -0.10930660E+0 -0.34163089E-03 0.85804690E-04 -0.25143696E-02 -0.70355988E-02 -0.36208920E-0 >>>Symmetry p Orbital Energies -0.22113562E+03 -0.46230631E+02 -0.86614970E+01 -0.96014944E+00 LCAO coefficients -0.97866846E+00 -0.52550452E+00 -0.24955468E+00 0.87432774E-01 -0.47824063E-01 0.10867131E+01 0.76062354E+00 -0.28676412E+00 0.88689356E-02 0.47768821E-01 -0.11837957E+01 0.62141138E+00 -0.21185588E-02 -0.59742637E-02 -0.21500900E-01 -0.11214397E+01 >>>Symmetry d Orbital Energies -0.35840956E+02 -0.46872547E+01 LCAO coefficients -0.98752589E+00 -0.43697010E+00 -0.31891768E-01 0.10794133E+01 >>>Symmetry f Orbital Energies -0.47233045E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.384778449E-01-0.306656690E-01 0.515746447E-01-0.154933548E-01 0.586562512E-01 0.619120676E-01-0.613600022E-02 0.244123512E-01 0.630721651E-01 0.566030066E-01 0.208989117E-02-0.791130334E-02-0.232429415E-01-0.461539881E-01 0.511907664E-01 -0.514256298E-03 0.153960493E-02 0.633598717E-02 0.831659268E-02-0.395486153E-01 0.420739356E-01 0.132596845E+00-0.150337318E+00 0.187526878E+00 0.642652888E-01 -0.208908714E+00 0.182022193E+00-0.177909292E-01 0.607817481E-01-0.136622425E+00 0.127945381E+00 0.197652585E+00-0.149212681E+00 0.197652585E+00 0.508474576E-01