------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.003055840306654 # Functions: 7 PQN / Exponent / Coefficient 1 0.219658574537E+01 0.470457682977E+00 1 0.206034549746E+02 0.242455477416E+00 1 0.162863921808E+03 0.830924703271E-01 1 0.172698786161E+04 0.158968597402E-01 1 0.566744089491E+04 0.531367995218E-02 1 0.269543914308E+00 0.182385419686E+00 1 0.307112988656E+05 0.398409694832E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** ITERBI 1S Z=70 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 4 Symmetry Species : s p d f # Basis Functions : 6 4 2 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.74055712E+05 0.11180682E+05 0.25485760E+04 0.69136474E+03 0.16517515E-01 0.11592891E+00 0.42867575E+00 0.56885987E+00 Function: 2 1 2 3 0.10296609E+04 0.12014513E+03 0.53257034E+02 -0.11610220E+00 0.66789776E+00 0.40393329E+00 Function: 3 1 2 0.10468998E+03 0.17451176E+02 0.29038074E+00 -0.11419259E+01 Function: 4 1 2 0.22081642E+02 0.35310648E+01 -0.30748589E+00 0.11437532E+01 Function: 5 1 2 0.41803649E+01 0.48400456E+00 -0.25483237E+00 0.10959569E+01 Function: 6 1 2 0.41060786E-01 0.13095484E-01 0.87158463E+00 0.15629760E+00 >>>Symmetry p Function: 7 1 2 3 4 0.35997269E+04 0.85205904E+03 0.27031403E+03 0.95930296E+02 0.23697038E-01 0.16149136E+00 0.48818645E+00 0.48257681E+00 Function: 8 1 2 0.41848060E+02 0.17022099E+02 0.49075508E+00 0.56804162E+00 Function: 9 1 2 0.74235100E+01 0.29733585E+01 0.55615393E+00 0.50473198E+00 Function: 10 1 2 0.91143247E+00 0.31539101E+00 0.54361384E+00 0.53652382E+00 >>>Symmetry d Function: 11 1 2 3 4 0.47807640E+03 0.14176522E+03 0.51754085E+02 0.19581030E+02 0.35991965E-01 0.21383443E+00 0.52816255E+00 0.41766685E+00 Function: 12 1 2 0.10656101E+02 0.33982784E+01 0.50935727E+00 0.61404132E+00 >>>Symmetry f Function: 13 1 2 3 4 0.49787121E+02 0.15245709E+02 0.50222432E+01 0.14422691E+01 0.86174817E-01 0.33425880E+00 0.52271145E+00 0.42127359E+00 ** HF RESULTS ** Electronic Energy : -0.133806556627408140D+05 Total Potential Energy: -0.267601300864663880D+05 Kinetic Energy : 0.133794744237255740D+05 One Electron Potential: 0.455574528384764800D+03 Virial : -0.200008828740037360D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.21017741E+04 -0.34573296E+03 -0.78958420E+02 -0.15905930E+02 -0.20211617E+0 LCAO coefficients -0.98681250E+00 0.35929275E+00 -0.17070499E+00 -0.82571148E-01 -0.30655499E-0 -0.41339165E-01 -0.10448177E+01 0.59749094E+00 0.31232578E+00 0.11324997E+0 -0.13382612E-01 0.13777919E-01 0.11073295E+01 0.75779348E+00 0.30932984E+0 -0.46814848E-02 0.10726324E-02 -0.73857950E-01 0.11481164E+01 0.57122675E+0 0.13932223E-02 -0.23118945E-03 0.10480875E-01 0.50929060E-01 -0.10780087E+0 -0.29074129E-03 0.46019139E-04 -0.20373723E-02 -0.67582867E-02 -0.38921904E-0 >>>Symmetry p Orbital Energies -0.33007042E+03 -0.71738978E+02 -0.12907319E+02 -0.11438121E+01 LCAO coefficients -0.97734560E+00 -0.54513088E+00 -0.26553371E+00 0.85148559E-01 -0.49424542E-01 0.10956964E+01 0.80064394E+00 -0.27656557E+00 0.88474001E-02 0.44844141E-01 -0.12040010E+01 0.56751860E+00 -0.18871728E-02 -0.47322516E-02 -0.20906013E-01 -0.10983983E+01 >>>Symmetry d Orbital Energies -0.58447553E+02 -0.74329200E+01 LCAO coefficients -0.98648135E+00 -0.46109769E+00 -0.32995254E-01 0.10884245E+01 >>>Symmetry f Orbital Energies -0.53267137E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.325673289E-01-0.266323501E-01 0.446103261E-01-0.139245502E-01 0.526741123E-01 0.544233629E-01-0.546803627E-02 0.217859409E-01 0.557696110E-01 0.475519486E-01 0.169401161E-02-0.640721414E-02-0.187431379E-01-0.352467233E-01 0.401368739E-01 -0.376023463E-03 0.112653470E-02 0.455802813E-02 0.573619926E-02-0.280344316E-01 0.337652093E-01 0.114011187E+00-0.134595459E+00 0.164615363E+00 0.574171434E-01 -0.183811527E+00 0.152038711E+00-0.143231430E-01 0.483341234E-01-0.102586206E+00 0.103452163E+00 0.169393791E+00-0.134091661E+00 0.169393791E+00 0.200000000E+00