------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.005888241078441 # Functions: 7 PQN / Exponent / Coefficient 1 0.202059433031E+02 0.254215506830E+00 1 0.162465587704E+01 0.641481753576E+00 1 0.167774035672E+03 0.833242387992E-01 1 0.190438484124E+04 0.163688407276E-01 1 0.665866355734E+04 0.427867400028E-02 1 0.623943195771E+05 0.587997591350E-04 1 0.285701380130E+05 0.272186308144E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** LUTECI 2D Z=71 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 4 Symmetry Species : s p d f # Basis Functions : 6 4 3 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.77557192E+05 0.11678307E+05 0.26503258E+04 0.71579357E+03 0.16177871E-01 0.11424081E+00 0.42678979E+00 0.57253114E+00 Function: 2 1 2 3 0.10618711E+04 0.12358494E+03 0.55388984E+02 -0.11614650E+00 0.66722308E+00 0.40386076E+00 Function: 3 1 2 0.10810974E+03 0.18051642E+02 0.29009352E+00 -0.11419944E+01 Function: 4 1 2 0.22856672E+02 0.36650689E+01 -0.31177729E+00 0.11456030E+01 Function: 5 1 2 0.62452300E+01 0.51108051E+00 -0.78524599E-01 0.10275701E+01 Function: 6 1 2 0.11030534E+00 0.35858519E-01 -0.10756821E+00 -0.91202570E+00 >>>Symmetry p Function: 7 1 2 3 4 0.38785293E+04 0.91251865E+03 0.28710304E+03 0.10115766E+03 0.22087381E-01 0.15429651E+00 0.48229712E+00 0.49604906E+00 Function: 8 1 2 0.43593364E+02 0.17768979E+02 0.48391498E+00 0.57450028E+00 Function: 9 1 2 0.78694661E+01 0.31541047E+01 -0.54036450E+00 -0.52057135E+00 Function: 10 1 2 0.10018384E+01 0.34814864E+00 0.52319772E+00 0.55628097E+00 >>>Symmetry d Function: 11 1 2 3 4 0.53591090E+03 0.15723191E+03 0.56661058E+02 0.21226375E+02 0.31053862E-01 0.19680623E+00 0.52206113E+00 0.44292795E+00 Function: 12 1 2 0.11377445E+02 0.36695802E+01 0.49680244E+00 0.62390540E+00 Function: 13 1 2 3 0.22179782E+01 0.73975063E+00 0.22217203E+00 -0.80236977E-01 -0.36004536E+00 -0.72473943E+00 >>>Symmetry f Function: 14 1 2 3 0.31835425E+02 0.91480023E+01 0.24908631E+01 0.18856216E+00 0.52902323E+00 0.57849057E+00 ** HF RESULTS ** Electronic Energy : -0.138381920581455660D+05 Total Potential Energy: -0.276796479938079280D+05 Kinetic Energy : 0.138414559356623640D+05 One Electron Potential: 0.464641205411322960D+03 Virial : -0.199976419550573520D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.21647682E+04 -0.35725151E+03 -0.81948890E+02 -0.16622112E+02 -0.21931824E+0 LCAO coefficients -0.98660216E+00 0.35932023E+00 -0.17102901E+00 -0.82789494E-01 -0.29920406E-0 -0.42042155E-01 -0.10436470E+01 0.59909261E+00 0.31444392E+00 0.13371641E+0 -0.13560991E-01 0.15849139E-01 0.11078371E+01 0.75890686E+00 0.27334049E+0 -0.50356984E-02 0.15446486E-02 -0.75600368E-01 0.11393642E+01 0.74548490E+0 0.15899661E-02 -0.37583426E-03 0.11368348E-01 0.54855400E-01 -0.11580094E+0 0.32603487E-03 -0.73593747E-04 0.21249590E-02 0.69426460E-02 0.36996280E-0 >>>Symmetry p Orbital Energies -0.34131854E+03 -0.74580937E+02 -0.13545822E+02 -0.12815171E+01 LCAO coefficients 0.97572768E+00 -0.54618126E+00 -0.26745944E+00 0.88139552E-01 0.53004188E-01 0.10937966E+01 0.80655362E+00 -0.28689798E+00 0.98278366E-02 -0.46617886E-01 0.12055885E+01 -0.58774189E+00 0.21496004E-02 -0.50504497E-02 -0.22788330E-01 -0.11044016E+01 >>>Symmetry d Orbital Energies -0.61021235E+02 -0.79343954E+01 -0.21262666E+00 LCAO coefficients -0.98394366E+00 0.46483099E+00 -0.94446068E-01 -0.38911977E-01 -0.10795854E+01 0.26377503E+00 -0.25704032E-02 0.40261313E-01 0.10196699E+01 >>>Symmetry f Orbital Energies -0.58833946E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.321002952E-01-0.262705427E-01 0.441647461E-01-0.136353353E-01 0.521457875E-01 0.530787385E-01-0.562349001E-02 0.235671308E-01 0.563572914E-01 0.535396930E-01 0.174168680E-02-0.843212749E-02-0.171650024E-01-0.514520604E-01 0.464202442E-01 0.364663192E-03-0.167627325E-02-0.374744546E-02-0.105217386E-01 0.316603917E-01 0.339132725E-01 0.112365769E+00-0.132963543E+00 0.163270946E+00-0.573292768E-01 0.184313941E+00 0.152210190E+00-0.146012321E-01 0.495313279E-01 0.105107545E+00 0.103119918E+00 0.166916193E+00-0.131275722E+00 0.165348808E+00 0.327139621E-02 -0.463920051E-02 0.148732742E-01 0.197183099E+00