------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.003462574653914 # Functions: 5 PQN / Exponent / Coefficient 1 0.137209377843E+01 0.728978584017E+00 1 0.245081692950E+02 0.220729259029E+00 1 0.333684785672E+03 0.380925994677E-01 1 0.120491094100E+04 0.114485039259E-01 1 0.680532805621E+04 0.751053562037E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** GERMANIUM [Ar]3D(10)4S(2)4P(2) 3P Z=32 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 4 3 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.14965248E+05 0.22531295E+04 0.50994520E+03 0.13713111E+03 0.17030693E-01 0.11982874E+00 0.43796623E+00 0.55791243E+00 Function: 2 1 2 3 0.20561633E+03 0.22742393E+02 0.96781266E+01 -0.10895347E+00 0.64669248E+00 0.42397446E+00 Function: 3 1 2 0.19581739E+02 0.21120684E+01 0.21924247E+00 -0.10808795E+01 Function: 4 1 2 0.26034913E+00 0.11946021E+00 0.26645104E+00 0.75445547E+00 >>>Symmetry p Function: 5 1 2 3 4 0.63457828E+03 0.14796601E+03 0.45473204E+02 0.15309626E+02 0.27086830E-01 0.17822902E+00 0.50751361E+00 0.45807636E+00 Function: 6 1 2 0.56948501E+01 0.17846614E+01 0.48608418E+00 0.60664734E+00 Function: 7 1 2 0.93736261E-01 0.31269183E+00 0.68690341E+00 0.40597594E+00 >>>Symmetry d Function: 8 1 2 3 0.24385141E+02 0.62355044E+01 0.15886740E+01 0.15730426E+00 0.51089449E+00 0.58704669E+00 ** HF RESULTS ** Electronic Energy : -0.207233657001089840D+04 Total Potential Energy: -0.414481291636996720D+04 Kinetic Energy : 0.207247634635906880D+04 One Electron Potential: 0.155198280004317020D+03 Virial : -0.199993255587769840D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.40464265E+03 -0.52046653E+02 -0.70593282E+01 -0.52910246E+00 LCAO coefficients 0.98937132E+00 -0.33790154E+00 0.13398260E+00 0.37947936E-01 0.34399271E-01 0.10399628E+01 -0.45237383E+00 -0.85013100E-01 0.82471109E-02 -0.16197845E-01 -0.10656185E+01 -0.47159415E+00 0.15389269E-02 -0.10653407E-02 0.46223194E-01 -0.10782303E+01 >>>Symmetry p Orbital Energies -0.46153609E+02 -0.50552211E+01 -0.27707314E+00 LCAO coefficients -0.98840032E+00 0.41523236E+00 0.79564022E-01 -0.30984587E-01 -0.10664443E+01 -0.25002726E+00 0.26626962E-02 -0.26419483E-01 0.10210187E+01 >>>Symmetry d Orbital Energies -0.14441934E+01 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.695265272E-01-0.476509591E-01 0.809109525E-01-0.183797038E-01 0.631985175E-01 0.848921369E-01-0.410512025E-02 0.871232050E-02 0.574075972E-01 0.727950469E-01 0.215899358E+00-0.157060528E+00 0.217331510E+00 0.505378138E-02-0.213756612E-01 0.652871491E-01 0.312500000E+00