------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.002869689093618 # Functions: 7 PQN / Exponent / Coefficient 1 0.183636521083E+02 0.256331485479E+00 1 0.192883543158E+01 0.455604927172E+00 1 0.147632945959E+03 0.872772076152E-01 1 0.157428413715E+04 0.166433029687E-01 1 0.517712336362E+04 0.557600070800E-02 1 0.230413831853E+00 0.178150313363E+00 1 0.281019349564E+05 0.416762665312E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** HOLMI 4I Z=67 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 0.67243534E+05 0.10176152E+05 0.23223669E+04 0.63065541E+03 0.16671777E-01 0.11661757E+00 0.42975613E+00 0.56713355E+00 Function: 2 1 2 3 0.93925233E+03 0.11028942E+03 0.49572598E+02 -0.11603612E+00 0.65656668E+00 0.41465170E+00 Function: 3 1 2 0.95059805E+02 0.15693953E+02 0.28831230E+00 -0.11400982E+01 Function: 4 1 2 0.19963787E+02 0.31601831E+01 -0.30220945E+00 0.11407269E+01 Function: 5 1 2 0.39354744E+01 0.44716279E+00 -0.22586567E+00 0.10863376E+01 Function: 6 1 2 0.37616708E-01 0.11997067E-01 0.90612477E+00 0.11533305E+00 >>>Symmetry p Function: 7 1 2 3 4 0.32801632E+04 0.77565987E+03 0.24582815E+03 0.87064214E+02 0.23783322E-01 0.16194526E+00 0.48851488E+00 0.48222957E+00 Function: 8 1 2 0.37854051E+02 0.15334808E+02 0.48712835E+00 0.57209418E+00 Function: 9 1 2 0.66278746E+01 0.26619420E+01 0.55454007E+00 0.50602527E+00 Function: 10 1 2 0.85477093E+00 0.29613828E+00 0.53604106E+00 0.54393212E+00 >>>Symmetry d Function: 11 1 2 3 4 0.42824899E+03 0.12687709E+03 0.46222373E+02 0.17433180E+02 0.36543158E-01 0.21504043E+00 0.52735161E+00 0.41824930E+00 Function: 12 1 2 0.94211825E+01 0.30129340E+01 0.50692818E+00 0.61584343E+00 >>>Symmetry f Function: 13 1 2 3 4 0.43618496E+02 0.13306405E+02 0.43774117E+01 0.12683474E+01 0.84752499E-01 0.32964724E+00 0.52341389E+00 0.42407400E+00 ** HF RESULTS ** Electronic Energy : -0.120556377360685600D+05 Total Potential Energy: -0.241103026360529360D+05 Kinetic Energy : 0.120546648999843780D+05 One Electron Potential: 0.428096383300560800D+03 Virial : -0.200008070204292280D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.19190956E+04 -0.31314865E+03 -0.71114617E+02 -0.14493238E+02 -0.19206924E+0 LCAO coefficients -0.98698631E+00 0.35844848E+00 -0.16918624E+00 -0.81758511E-01 -0.30852203E-0 -0.40775474E-01 -0.10430267E+01 0.59085828E+00 0.30691815E+00 0.11647540E+0 -0.13026169E-01 0.17428807E-01 0.11029228E+01 0.75440210E+00 0.30885622E+0 -0.46674476E-02 0.17928857E-02 -0.74094054E-01 0.11467111E+01 0.61344948E+0 0.14368202E-02 -0.43274747E-03 0.10887738E-01 0.50120292E-01 -0.10949176E+0 -0.30070371E-03 0.87483012E-04 -0.21053926E-02 -0.64474088E-02 -0.38082553E-0 >>>Symmetry p Orbital Energies -0.29826969E+03 -0.64331901E+02 -0.11715265E+02 -0.11013261E+01 LCAO coefficients -0.97753927E+00 -0.54056302E+00 -0.26237212E+00 0.86635741E-01 -0.49330575E-01 0.10934410E+01 0.79370195E+00 -0.28247286E+00 0.89637226E-02 0.45507719E-01 -0.12006321E+01 0.58705185E+00 -0.19802610E-02 -0.50196978E-02 -0.20631323E-01 -0.11060300E+01 >>>Symmetry d Orbital Energies -0.51841835E+02 -0.66622563E+01 LCAO coefficients -0.98670476E+00 -0.45634538E+00 -0.32738550E-01 0.10866304E+01 >>>Symmetry f Orbital Energies -0.54879767E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.339987381E-01-0.276121731E-01 0.461842364E-01-0.142965280E-01 0.539698094E-01 0.564102831E-01-0.573398819E-02 0.227843494E-01 0.588323246E-01 0.512127840E-01 0.181952028E-02-0.709631730E-02-0.199534521E-01-0.408370712E-01 0.434065540E-01 -0.401968158E-03 0.128945245E-02 0.479815446E-02 0.709815784E-02-0.302078424E-01 0.354404297E-01 0.118579369E+00-0.138907830E+00 0.170847804E+00 0.595540090E-01 -0.191543719E+00 0.160146145E+00-0.153598918E-01 0.520580191E-01-0.111899551E+00 0.109590184E+00 0.176393640E+00-0.138380738E+00 0.176393640E+00 0.164179104E+00