------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.006493935220115 # Functions: 5 PQN / Exponent / Coefficient 1 0.157327466926E+01 0.743804347197E+00 1 0.280273779748E+02 0.208887800103E+00 1 0.376994044571E+03 0.357480375904E-01 1 0.135706043550E+04 0.108462204650E-01 1 0.766180781530E+04 0.713594643572E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** SELENIUM [Ar]3D104S(2)4P(4) 3P Z=34 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 0.16875699E+05 0.25434756E+04 0.57677604E+03 0.15540973E+03 0.17066955E-01 0.11984897E+00 0.43742404E+00 0.55817068E+00 Function: 2 1 2 3 0.23348674E+03 0.25892153E+02 0.11018153E+02 -0.10958609E+00 0.65170827E+00 0.41920181E+00 Function: 3 1 2 0.22258949E+02 0.25304494E+01 0.22464429E+00 -0.10860169E+01 Function: 4 1 2 0.30495641E+00 0.13558112E+00 0.58763653E+00 0.44126031E+00 >>>Symmetry p Function: 5 1 2 3 4 0.72022652E+03 0.16872507E+03 0.52124888E+02 0.17673007E+02 0.27199902E-01 0.17832504E+00 0.50701618E+00 0.45709334E+00 Function: 6 1 2 0.67993729E+01 0.22148133E+01 0.47779455E+00 0.60927395E+00 Function: 7 1 2 0.13274829E+00 0.43963418E+00 0.60496042E+00 0.49327027E+00 >>>Symmetry d Function: 8 1 2 3 0.30824467E+02 0.80125176E+01 0.21415461E+01 0.15082161E+00 0.51062189E+00 0.58080514E+00 ** HF RESULTS ** Electronic Energy : -0.239655565156301640D+04 Total Potential Energy: -0.479343800857568400D+04 Kinetic Energy : 0.239688235701266720D+04 One Electron Potential: 0.168775019982116000D+03 Virial : -0.199986369566754280D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.46019810E+03 -0.60568798E+02 -0.88201396E+01 -0.81661064E+00 LCAO coefficients 0.98917900E+00 -0.33996403E+00 0.13729827E+00 0.44776446E-01 0.34868140E-01 0.10403991E+01 -0.46870843E+00 -0.99497917E-01 0.87575211E-02 -0.16059565E-01 -0.10669324E+01 -0.55643491E+00 0.18730907E-02 -0.11827292E-02 0.51003094E-01 -0.11091435E+01 >>>Symmetry p Orbital Energies -0.54192934E+02 -0.65726548E+01 -0.39225230E+00 LCAO coefficients -0.98752230E+00 0.42909001E+00 0.10143652E+00 -0.32419735E-01 -0.10689760E+01 -0.31652186E+00 0.33050111E-02 -0.29635984E-01 0.10343427E+01 >>>Symmetry d Orbital Energies -0.24673130E+01 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.655827285E-01-0.456488785E-01 0.772490332E-01-0.185036131E-01 0.634166250E-01 0.851940641E-01-0.475364250E-02 0.100337284E-01 0.662099674E-01 0.725179753E-01 0.205796136E+00-0.158144571E+00 0.213626715E+00 0.190469915E-01-0.658900182E-01 0.126023378E+00 0.294117647E+00