------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.036567713592952 # Functions: 2 PQN / Exponent / Coefficient 1 0.568669347448E+00 0.806766062428E+00 1 0.266211356441E+02 0.193233937571E+00 Fitting Quadratic Error: 0.002063563394020 # Functions: 3 PQN / Exponent / Coefficient 1 0.444240092840E+00 0.756117032334E+00 1 0.156758174516E+02 0.213020286283E+00 1 0.904899227997E+02 0.308626813841E-01 Fitting Quadratic Error: 0.000142116139873 # Functions: 4 PQN / Exponent / Coefficient 1 0.395594481254E+00 0.726414012585E+00 1 0.782049755696E+01 0.129717002287E+00 1 0.252398907557E+02 0.128189972069E+00 1 0.129369505319E+03 0.156790130651E-01 Fitting Quadratic Error: 0.000011296511652 # Functions: 5 PQN / Exponent / Coefficient 1 0.558690868187E+00 0.428044393139E+00 1 0.263091078048E+02 0.119405132277E+00 1 0.132716385327E+03 0.149293216485E-01 1 0.213410401209E+00 0.306224338493E+00 1 0.867117752141E+01 0.131396814443E+00 Fitting Quadratic Error: 0.000011009874492 # Functions: 6 PQN / Exponent / Coefficient 1 0.556093081387E+00 0.433730667966E+00 1 0.261370398545E+02 0.119919820353E+00 1 0.131437911601E+03 0.151768692834E-01 1 0.210210992016E+00 0.300639887752E+00 1 0.865860776820E+01 0.251621479863E-01 1 0.865966775696E+01 0.105366428541E+00 Fitting Quadratic Error: 0.000007135367930 # Functions: 7 PQN / Exponent / Coefficient 1 0.494837190497E+00 0.542083607315E+00 1 0.494837191043E+00 0.718521502306E-05 1 0.807338004513E+01 0.121643269538E+00 1 0.241525201340E+02 0.127377509340E+00 1 0.954543772304E+02 0.147517046219E-01 1 0.184355850645E+03 0.441422159436E-02 1 0.153504912527E+00 0.189722499449E+00 Fitting Quadratic Error: 0.000005544922443 # Functions: 8 PQN / Exponent / Coefficient 1 0.524355291565E+00 0.248166147125E+00 1 0.524355291547E+00 0.250671876033E+00 1 0.872274554584E+01 0.129446787443E+00 1 0.255247462373E+02 0.118571095546E+00 1 0.107655592642E+03 0.145743663232E-01 1 0.176407924831E+00 0.154514818945E+00 1 0.201535759870E+03 0.272908865873E-02 1 0.176407924831E+00 0.813258199148E-01 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** NITROGEN 1S(2)2S(2)2P(3) 4S Z=7 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 0.21836449E+03 0.32598890E+02 0.69173900E+01 0.67870320E-01 0.39020184E+00 0.67008316E+00 Function: 2 1 2 3 0.83263800E+01 0.65919000E+00 0.21009000E+00 -0.80890285E-01 0.56720200E+00 0.51109180E+00 >>>Symmetry p Function: 3 1 2 3 0.61203500E+01 0.12593800E+01 0.29145000E+00 0.11591955E+00 0.46995817E+00 0.61844759E+00 >>>Symmetry d ** HF RESULTS ** Electronic Energy : -0.540624433468166800D+02 Total Potential Energy: -0.108116294170285680D+03 Kinetic Energy : 0.540538508234690160D+02 One Electron Potential: 0.182384273879814200D+02 Virial : -0.200015896227959280D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.15495200E+02 -0.93525869E+00 LCAO coefficients -0.99247376E+00 -0.23578028E+00 -0.35105464E-01 0.10194921E+01 >>>Symmetry p Orbital Energies -0.54960939E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.297313289E+00-0.117448499E+00 0.297313289E+00 0.428571429E+00