------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001958940713106 # Functions: 7 PQN / Exponent / Coefficient 1 0.145799609814E+02 0.285640335955E+00 1 0.150902378557E+01 0.416029681409E+00 1 0.122777031201E+03 0.958659907042E-01 1 0.143150145814E+04 0.193090670958E-01 1 0.520400682877E+04 0.469117412248E-02 1 0.176525867143E+00 0.178167208940E+00 1 0.292016815251E+05 0.296541772922E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** PROMETI 6H Z=61 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 0.84706583E+04 0.56168306E+05 0.19271526E+04 0.52169866E+03 0.11617294E+00 0.16523142E-01 0.42973949E+00 0.56790292E+00 Function: 2 1 2 3 0.77763555E+03 0.90164665E+02 0.39836021E+02 -0.11509737E+00 0.66186442E+00 0.40968364E+00 Function: 3 1 2 0.77514331E+02 0.12496160E+02 0.28182974E+00 -0.11351300E+01 Function: 4 1 2 0.15111297E+02 0.24981647E+01 -0.31734335E+00 0.11511751E+01 Function: 5 1 2 0.28983646E+01 0.37342300E+00 -0.28709071E+00 0.11145021E+01 Function: 6 1 2 0.12713362E-01 0.36707906E-01 0.18200714E+00 0.84571420E+00 >>>Symmetry p Function: 7 1 2 3 4 0.26685141E+04 0.63158980E+03 0.19968484E+03 0.70411172E+02 0.24165986E-01 0.16358723E+00 0.49041018E+00 0.47967053E+00 Function: 8 1 2 0.30479668E+02 0.12251648E+02 0.47751986E+00 0.58243352E+00 Function: 9 1 2 0.51217192E+01 0.20916190E+01 0.54806561E+00 0.51050685E+00 Function: 10 1 2 0.68651632E+00 0.24668844E+00 0.55502255E+00 0.51993333E+00 >>>Symmetry d Function: 11 1 2 3 4 0.34162377E+03 0.10063491E+03 0.36256131E+02 0.13526993E+02 0.36861554E-01 0.21584288E+00 0.52648295E+00 0.42173274E+00 Function: 12 1 2 0.71549707E+01 0.22930635E+01 0.50024393E+00 0.62179395E+00 >>>Symmetry f Function: 13 1 2 3 4 0.30997964E+02 0.93237170E+01 0.30550744E+01 0.90077125E+00 0.85721375E-01 0.32623840E+00 0.52411510E+00 0.42366966E+00 ** HF RESULTS ** Electronic Energy : -0.964745406505855520D+04 Total Potential Energy: -0.192944355599933760D+05 Kinetic Energy : 0.964698149493482240D+04 One Electron Potential: 0.375183193070401760D+03 Virial : -0.200004898632012360D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.15786724E+04 -0.25269928E+03 -0.56465328E+02 -0.11765326E+02 -0.17050115E+0 LCAO coefficients -0.98714513E+00 0.35609638E+00 -0.16567196E+00 -0.78870209E-01 -0.30612357E-0 -0.40520799E-01 -0.10433167E+01 0.58100405E+00 0.29797907E+00 0.11174172E+0 -0.12864748E-01 0.15478807E-01 0.11001778E+01 0.72678525E+00 0.31142005E+0 -0.45450608E-02 0.14586089E-02 -0.73899410E-01 0.11358047E+01 0.58288329E+0 0.14543735E-02 -0.35412254E-03 0.11455152E-01 0.50717235E-01 -0.10839845E+0 -0.32839271E-03 0.76656710E-04 -0.23875713E-02 -0.69225357E-02 -0.36804470E-0 >>>Symmetry p Orbital Energies -0.23938001E+03 -0.50541276E+02 -0.94147922E+01 -0.99981299E+00 LCAO coefficients -0.97827676E+00 -0.52980875E+00 -0.25354573E+00 0.87546749E-01 -0.48403521E-01 0.10880335E+01 0.77108519E+00 -0.28673228E+00 0.89170094E-02 0.48069489E-01 -0.11884506E+01 0.61330968E+00 -0.20857424E-02 -0.58529854E-02 -0.21735433E-01 -0.11173356E+01 >>>Symmetry d Orbital Energies -0.39631139E+02 -0.51756470E+01 LCAO coefficients -0.98713201E+00 -0.44326907E+00 -0.32499907E-01 0.10816010E+01 >>>Symmetry f Orbital Energies -0.53714729E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.372440313E-01-0.298314282E-01 0.501531252E-01-0.151996794E-01 0.575437933E-01 0.605242497E-01-0.598547264E-02 0.237738002E-01 0.615260766E-01 0.541275248E-01 0.199829503E-02-0.741151351E-02-0.224205061E-01-0.421163121E-01 0.481015815E-01 -0.481800872E-03 0.138431638E-02 0.599717818E-02 0.714810952E-02-0.364233407E-01 0.401550302E-01 0.128820255E+00-0.147483037E+00 0.183240736E+00 0.631138826E-01 -0.204665456E+00 0.176159387E+00-0.171475621E-01 0.584948882E-01-0.129785149E+00 0.122847522E+00 0.191953618E+00-0.146674950E+00 0.191953618E+00 0.819672131E-01