------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001301822878867 # Functions: 6 PQN / Exponent / Coefficient 1 0.655758425582E+01 0.392450147442E+00 1 0.501988530808E+00 0.443442645166E+00 1 0.662197938048E+02 0.132153497377E+00 1 0.194061803321E+05 0.308453205790E-03 1 0.849686947490E+03 0.260165999068E-01 1 0.330141297982E+04 0.562865690158E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** SILVER [Kr]5S(1)4D(10) 2S Z=47 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 3 2 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.32973584E+05 0.49691430E+04 0.11281693E+04 0.30464592E+03 0.16695851E-01 0.11746092E+00 0.43278590E+00 0.56426675E+00 Function: 2 1 2 3 0.45546257E+03 0.51984549E+02 0.22584460E+02 -0.11293075E+00 0.65676422E+00 0.41469237E+00 Function: 3 1 2 0.44319709E+02 0.63197753E+01 0.25626413E+00 -0.11140798E+01 Function: 4 1 2 0.77009444E+01 0.99607218E+00 -0.27136163E+00 0.11102424E+01 Function: 5 1 2 0.90332444E-01 0.36447059E-01 0.39214469E+00 0.64222217E+00 >>>Symmetry p Function: 6 1 2 3 4 0.15135994E+04 0.35616708E+03 0.11141575E+03 0.38587136E+02 0.24983829E-01 0.16800381E+00 0.49654730E+00 0.47288284E+00 Function: 7 1 2 0.16113009E+02 0.60520479E+01 0.47022842E+00 0.59788792E+00 Function: 8 1 2 0.20545235E+01 0.71272350E+00 -0.56736230E+00 -0.51220419E+00 >>>Symmetry d Function: 9 1 2 3 0.90016352E+02 0.24870634E+02 0.77210770E+01 0.12382709E+00 0.49278650E+00 0.58161498E+00 Function: 10 1 2 3 0.37576895E+01 0.12189065E+01 0.35613957E+00 0.24131161E+00 0.55876025E+00 0.43030118E+00 ** HF RESULTS ** Electronic Energy : -0.519196993614690000D+04 Total Potential Energy: -0.103852911458981700D+05 Kinetic Energy : 0.519332120975127040D+04 One Electron Potential: 0.263309618421153280D+03 Virial : -0.199973980550214520D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.91256311E+03 -0.13473824E+03 -0.25817087E+02 -0.39589179E+01 -0.21055594E+0 LCAO coefficients 0.98802377E+00 0.34968325E+00 0.15441272E+00 -0.64252662E-01 -0.12645270E-0 0.38135517E-01 -0.10418123E+01 -0.53896693E+00 0.24480492E+00 0.60999005E-0 0.10817917E-01 0.16190979E-01 -0.10929865E+01 0.59225484E+00 0.10060558E+0 0.32391484E-02 0.14751442E-02 0.60592951E-01 0.10950490E+01 0.40091127E+0 -0.54210427E-03 -0.19724983E-03 -0.55687272E-02 0.33727025E-01 -0.10567070E+0 >>>Symmetry p Orbital Energies -0.12509462E+03 -0.21865523E+02 -0.26424545E+01 LCAO coefficients -0.98200034E+00 0.49254564E+00 0.19753359E+00 -0.42109048E-01 -0.10820427E+01 -0.60608045E+00 -0.62801907E-02 0.37582868E-01 -0.11269274E+01 >>>Symmetry d Orbital Energies -0.14469284E+02 -0.50353259E+00 LCAO coefficients -0.98575629E+00 -0.31464899E+00 -0.50741993E-01 0.10335109E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.479370634E-01-0.362522485E-01 0.612384045E-01-0.162647654E-01 0.613347664E-01 0.659925657E-01-0.509124383E-02 0.209557509E-01 0.512805657E-01 0.546034611E-01 0.259544879E-03-0.176904789E-02-0.230662370E-02-0.149131577E-01 0.238078168E-01 0.159056858E+00-0.156083118E+00 0.196585916E+00-0.505347019E-01 0.164069827E+00 0.162308577E+00 0.227812647E+00-0.117095279E+00 0.227812647E+00