------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.002770819689396 # Functions: 1 PQN / Exponent / Coefficient 1 0.395437491489E+00 0.100000000000E+01 Fitting Quadratic Error: 0.000146284034818 # Functions: 2 PQN / Exponent / Coefficient 1 0.260612077538E+00 0.832796428016E+00 1 0.148344197791E+01 0.167203571984E+00 Fitting Quadratic Error: 0.000001395882959 # Functions: 3 PQN / Exponent / Coefficient 1 0.549160553236E+00 0.454759924562E+00 1 0.163751308505E+00 0.494527412637E+00 1 0.287196102381E+01 0.507126627965E-01 Fitting Quadratic Error: 0.000000948985290 # Functions: 4 PQN / Exponent / Coefficient 1 0.481399205543E+00 0.511901883777E+00 1 0.147116308649E+00 0.420144013597E+00 1 0.234125552342E+01 0.661323101595E-01 1 0.715896185292E+01 0.182179246530E-02 Fitting Quadratic Error: 0.000000262411350 # Functions: 5 PQN / Exponent / Coefficient 1 0.440920529854E+00 0.446848399957E+00 1 0.148523571410E+00 0.260661566642E+00 1 0.148522754226E+00 0.152052580541E+00 1 0.830533399065E+00 0.886973386489E-01 1 0.276263286759E+01 0.517401142118E-01 Fitting Quadratic Error: 0.000000060601824 # Functions: 6 PQN / Exponent / Coefficient 1 0.501037138734E+00 0.433756865917E+00 1 0.142562285272E+00 0.253024838452E+00 1 0.235717300769E+00 0.147597822430E+00 1 0.142941047828E+00 0.860987297509E-01 1 0.155545886958E+01 0.502242590213E-01 1 0.332136244098E+01 0.292974844291E-01 Fitting Quadratic Error: 0.000000006424311 # Functions: 7 PQN / Exponent / Coefficient 1 0.148221376238E+00 0.393649320179E+00 1 0.509320566519E+00 0.244162236567E+00 1 0.312572213963E+00 0.151442399896E+00 1 0.508834621816E+00 0.939326277836E-01 1 0.783437437047E+00 0.582620096379E-01 1 0.211634259764E+01 0.361371958514E-01 1 0.337972769772E+01 0.224142100850E-01 Fitting Quadratic Error: 0.000000006089546 # Functions: 8 PQN / Exponent / Coefficient 1 0.536338817395E+00 0.309899654573E+00 1 0.147853246957E+00 0.220073667740E+00 1 0.296182965167E+00 0.156284198830E+00 1 0.147824682772E+00 0.110984431053E+00 1 0.535772362056E+00 0.788150307480E-01 1 0.147824779302E+00 0.559700942993E-01 1 0.179199844961E+01 0.397468785604E-01 1 0.327968510990E+01 0.282260441951E-01 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** HYDROGEN 1S(1) 2S Z=1 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 1 0 0 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.15137400E+00 0.68127700E+00 0.45003800E+01 0.64767000E+00 0.40789000E+00 0.70480000E-01 >>>Symmetry p >>>Symmetry d ** HF RESULTS ** Electronic Energy : -0.496979252635811840D+00 Total Potential Energy: -0.993961558320879840D+00 Kinetic Energy : 0.496982305685068000D+00 One Electron Potential: 0.993961558320879680D+00 Virial : -0.199999385682503920D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.49697925E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.100000000E+01