------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000850090218194 # Functions: 3 PQN / Exponent / Coefficient 1 0.245361868770E+01 0.494250598273E+00 1 0.988596531395E-01 0.432542310200E+00 1 0.148347471706E+02 0.732070915266E-01 Fitting Quadratic Error: 0.000016109493834 # Functions: 4 PQN / Exponent / Coefficient 1 0.525633342994E-01 0.361938627671E+00 1 0.140579474947E+01 0.369085429494E+00 1 0.473881979455E+01 0.238610580832E+00 1 0.236475279946E+02 0.303653620043E-01 Fitting Quadratic Error: 0.000002317640136 # Functions: 5 PQN / Exponent / Coefficient 1 0.116915147573E+01 0.312768105641E+00 1 0.388462209213E+01 0.293177190478E+00 1 0.161864053335E+02 0.368245131116E-01 1 0.332703550747E+02 0.816924672158E-02 1 0.476562753141E-01 0.349060944046E+00 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** LITHIUM 1S(2)2S(1) 2S Z=3 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 1 Symmetry Species : s # Basis Functions : 3 Vector Coupling Coefficients: kss0= -.10000000E+01 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.36838200E+02 0.54817200E+01 0.11132700E+01 0.69668664E-01 0.38134635E+00 0.68170262E+00 Function: 2 1 2 0.54020500E+00 0.10225500E+00 -0.26312641E+00 0.11433874E+01 Function: 3 1 0.28564500E-01 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.738151089522256480E+01 Total Potential Energy: -0.147523679797616220E+02 Kinetic Energy : 0.737085708453905760E+01 One Electron Potential: 0.567835893408750640E+01 Virial : -0.200144539645272120E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.24521821E+01 -.19443295E+00 LCAO Coefficients -.99082272E+00 .19783663E+00 -.64873563E-01 -.37509475E+00 .24507527E-01 -.69187111E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.667532890E+00 0.362326123E-01 0.497044107E-01-0.123628452E+00 0.170891629E+00 0.159962292E+00