------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.194455820192379 # Functions: 2 PQN / Exponent / Coefficient 1 0.267325864947E+01 0.916623219911E+00 1 0.161671638338E+03 0.833767800883E-01 Fitting Quadratic Error: 0.078286704406422 # Functions: 3 PQN / Exponent / Coefficient 1 0.752503272784E+01 0.360978464026E+00 1 0.464742908393E+00 0.568370999153E+00 1 0.186814666274E+03 0.706505368203E-01 Fitting Quadratic Error: 0.005393078254503 # Functions: 4 PQN / Exponent / Coefficient 1 0.539164672574E+01 0.418693900928E+00 1 0.290393127661E+00 0.487886362999E+00 1 0.106896046699E+03 0.814605743095E-01 1 0.584500264979E+03 0.119591617638E-01 Fitting Quadratic Error: 0.000371814559110 # Functions: 5 PQN / Exponent / Coefficient 1 0.512735107009E+01 0.423533567847E+00 1 0.274578692637E+00 0.477496012097E+00 1 0.856745844595E+02 0.745409754409E-01 1 0.319382224252E+03 0.229544216482E-01 1 0.183180471330E+04 0.147502296849E-02 Fitting Quadratic Error: 0.000061823307941 # Functions: 6 PQN / Exponent / Coefficient 1 0.478797365799E+01 0.421944937909E+00 1 0.258782356797E+00 0.466107770358E+00 1 0.246484269171E+02 0.227422564558E-01 1 0.988404094869E+02 0.688120592681E-01 1 0.350265262129E+03 0.190563802987E-01 1 0.191101856849E+04 0.133659571133E-02 Fitting Quadratic Error: 0.000022955303559 # Functions: 7 PQN / Exponent / Coefficient 1 0.386651036575E+01 0.295681597058E+00 1 0.244561784921E+00 0.453999837762E+00 1 0.431368040504E+03 0.127208566974E-01 1 0.158167048074E+03 0.285994885429E-01 1 0.726773944080E+01 0.152390245023E+00 1 0.230025078174E+04 0.939866218439E-03 1 0.762681606244E+02 0.556681086996E-01 Fitting Quadratic Error: 0.000019370342133 # Functions: 8 PQN / Exponent / Coefficient 1 0.392056827530E+01 0.297568751815E+00 1 0.245431632361E+00 0.454919783200E+00 1 0.591406902428E+02 0.305494170364E-01 1 0.118003547178E+03 0.520367287412E-01 1 0.395677119315E+03 0.157319720523E-01 1 0.220703666612E+04 0.896497552013E-03 1 0.220705007224E+04 0.129320590592E-03 1 0.714242917313E+01 0.148167528458E+00 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** CHLORINE [Ne]3S(2)3P(5) 2P Z=17 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 3 2 0 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.39339590E+04 0.59395377E+03 0.13446574E+03 0.36014945E+02 0.18293825E-01 0.12717673E+00 0.45035586E+00 0.54043606E+00 Function: 2 1 2 3 0.54082124E+02 0.54690537E+01 0.22047612E+01 -0.97981286E-01 0.60782272E+00 0.46102924E+00 Function: 3 1 2 0.42711768E+00 0.15202345E+00 0.72010117E+00 0.31924234E+00 >>>Symmetry p Function: 4 1 2 3 4 0.13474118E+03 0.31050769E+02 0.92285701E+01 0.29388546E+01 0.33339277E-01 0.20025160E+00 0.50904436E+00 0.44856453E+00 Function: 5 1 2 0.77426997E+00 0.20956838E+00 0.47881810E+00 0.63420007E+00 >>>Symmetry d ** HF RESULTS ** Electronic Energy : -0.458928846553859280D+03 Total Potential Energy: -0.917495414658493280D+03 Kinetic Energy : 0.458566568104634080D+03 One Electron Potential: 0.642895988450204480D+02 Virial : -0.200079002368341560D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.10471005E+03 -0.10589586E+02 -0.10558832E+01 LCAO coefficients 0.99198808E+00 0.30425061E+00 -0.80967642E-01 0.29842732E-01 -0.10306445E+01 0.54371246E+00 -0.58813703E-02 -0.15269675E-01 -0.11247891E+01 >>>Symmetry p Orbital Energies -0.80523216E+01 -0.49522191E+00 LCAO coefficients -0.99363088E+00 -0.28216857E+00 -0.24323730E-01 0.10326325E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.127431122E+00-0.771749900E-01 0.159851996E+00 0.189626976E-01-0.140235238E+00 0.148872741E+00 0.371877029E+00-0.154337563E+00 0.313835226E+00