------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001345701661930 # Functions: 3 PQN / Exponent / Coefficient 1 0.484035434112E+01 0.367574133450E+00 1 0.170817973801E+00 0.576997381492E+00 1 0.282965526895E+02 0.554284850583E-01 Fitting Quadratic Error: 0.000120961461199 # Functions: 4 PQN / Exponent / Coefficient 1 0.151636229295E+00 0.552135605347E+00 1 0.376763335737E+01 0.329011930420E+00 1 0.142878681830E+02 0.110082419252E+00 1 0.779474066103E+02 0.877004498430E-02 Fitting Quadratic Error: 0.000022080035567 # Functions: 5 PQN / Exponent / Coefficient 1 0.148975693486E+00 0.548050602044E+00 1 0.351679508751E+01 0.307924802098E+00 1 0.116545341805E+02 0.126099467102E+00 1 0.453683392563E+02 0.170625005265E-01 1 0.259323153707E+03 0.862628230179E-03 Fitting Quadratic Error: 0.000013849305602 # Functions: 6 PQN / Exponent / Coefficient 1 0.145719691432E+00 0.542605451543E+00 1 0.303547243082E+01 0.247885118241E+00 1 0.776556344210E+01 0.161594587711E+00 1 0.240200433294E+02 0.436416071792E-01 1 0.101479206836E+03 0.413960904193E-02 1 0.690965848960E+03 0.133626285084E-03 Fitting Quadratic Error: 0.000010046128552 # Functions: 7 PQN / Exponent / Coefficient 1 0.147128716983E+00 0.545006846739E+00 1 0.326621067758E+01 0.277864680014E+00 1 0.885931671048E+01 0.129249685983E+00 1 0.181987376262E+02 0.313669934002E-01 1 0.184657011311E+03 0.135571795458E-02 1 0.429211089996E+02 0.151211685015E-01 1 0.136212618225E+04 0.349074078696E-04 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** BERYLLIUM 1S(2)2S(2) 1S Z=4 Contracted Gaussian Orbitals (6-311G): Maximal Symmetry : 1 Symmetry Species : s # Basis Functions : 4 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 0.20000000E+01 0.10000000E+01 0.20000000E+01 0.10000000E+01 Function: 2 1 2 3 4 5 6 0.16828000E+04 0.25171500E+03 0.57411600E+02 0.16517100E+02 0.48536400E+01 0.62686300E+00 0.22857405E-02 0.17593804E-01 0.86331520E-01 0.28183507E+00 0.64059415E+00 0.14446703E+00 Function: 3 1 2 3 0.83093800E+01 0.17407500E+01 0.48581600E+00 0.10862103E+00 0.92730128E+00 -0.29716909E-02 Function: 4 1 0.16361300E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.145074343340842740D+02 Total Potential Energy: -0.295733142737159360D+02 Kinetic Energy : 0.150658799396316600D+02 One Electron Potential: 0.861547090593432480D+01 Virial : -0.196293309068006280D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.45707970E+01 -0.23863541E+00 LCAO coefficients 0.35124429E-02 -0.28974131E+00 -0.59534514E+00 -0.15579671E+00 -0.44990013E+00 0.47350387E-01 0.14426378E-02 0.10950169E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.419811813E-01 0.430496260E-01 0.189354228E+00-0.152996115E-01 0.260468825E+00 0.102326095E+00-0.317266553E+00-0.171458891E+00 0.512004293E-01 0.599532013E+00 -------------------------------------------------------------------------------