------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.030846866307870 # Functions: 2 PQN / Exponent / Coefficient 1 0.429957229824E+00 0.774421402531E+00 1 0.192556201109E+02 0.225578597469E+00 Fitting Quadratic Error: 0.001507038851850 # Functions: 3 PQN / Exponent / Coefficient 1 0.312941448003E+00 0.714348957854E+00 1 0.112745976608E+02 0.249259940167E+00 1 0.652093050481E+02 0.363911019776E-01 Fitting Quadratic Error: 0.000063873410355 # Functions: 4 PQN / Exponent / Coefficient 1 0.273985250533E+00 0.682771506494E+00 1 0.585693165068E+01 0.152245612780E+00 1 0.183353235047E+02 0.146447455304E+00 1 0.930795347446E+02 0.185354254216E-01 Fitting Quadratic Error: 0.000012891180080 # Functions: 5 PQN / Exponent / Coefficient 1 0.356462048751E+00 0.481662583478E+00 1 0.674589838364E+01 0.165621922856E+00 1 0.200053616858E+02 0.126630091695E+00 1 0.970508229097E+02 0.169326970446E-01 1 0.122734548099E+00 0.209152704926E+00 Fitting Quadratic Error: 0.000011080119478 # Functions: 6 PQN / Exponent / Coefficient 1 0.340101734648E+00 0.496398409210E+00 1 0.555053896429E+01 0.132371096310E+00 1 0.165104625746E+02 0.157849649235E+00 1 0.703125181400E+02 0.214199419650E-01 1 0.155652045818E+03 0.296623169708E-02 1 0.120422021911E+00 0.188994671583E+00 Fitting Quadratic Error: 0.000004539700430 # Functions: 7 PQN / Exponent / Coefficient 1 0.332359693756E+00 0.530683415667E+00 1 0.332359692394E+00 0.253119617252E-04 1 0.594033727557E+01 0.142538980888E+00 1 0.173123659078E+02 0.147285818644E+00 1 0.689588030059E+02 0.183246391778E-01 1 0.133552128570E+03 0.482569836477E-02 1 0.102371584104E+00 0.156316131628E+00 Fitting Quadratic Error: 0.000004219117339 # Functions: 8 PQN / Exponent / Coefficient 1 0.358879807875E+00 0.433197393355E+00 1 0.358879808556E+00 0.275581042651E-01 1 0.132440537646E+00 0.227864799836E+00 1 0.610066970945E+01 0.625845778482E-01 1 0.176404435391E+02 0.144740638470E+00 1 0.610224297287E+01 0.821581219144E-01 1 0.774931554772E+02 0.200226245678E-01 1 0.170182212113E+03 0.185488682772E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** CARBON 1S(2)2S(2)2P(2) 3P Z=6 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 2 1 0 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.15317226E+03 0.23073030E+02 0.49232900E+01 0.70740076E-01 0.39538043E+00 0.66331071E+00 Function: 2 1 2 3 0.57255700E+01 0.45504000E+00 0.14707000E+00 -0.81380453E-01 0.57485320E+00 0.50241280E+00 >>>Symmetry p Function: 3 1 2 3 0.42513100E+01 0.86327000E+00 0.20135000E+00 0.10993065E+00 0.46271272E+00 0.62751368E+00 >>>Symmetry d ** HF RESULTS ** Electronic Energy : -0.374528237938672640D+02 Total Potential Energy: -0.748622516052051520D+02 Kinetic Energy : 0.374094278113378720D+02 One Electron Potential: 0.146026612305079080D+02 Virial : -0.200116002796803680D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.11227415E+02 -0.69958725E+00 LCAO coefficients -0.99311628E+00 -0.22851958E+00 -0.33023464E-01 0.10185336E+01 >>>Symmetry p Orbital Energies -0.42255221E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.346167052E+00-0.133305816E+00 0.346167052E+00 0.333333333E+00