------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001123703199033 # Functions: 6 PQN / Exponent / Coefficient 1 0.750781310511E+01 0.372729855486E+00 1 0.580721361500E+00 0.471241681099E+00 1 0.732985640197E+02 0.125412118426E+00 1 0.201456192992E+05 0.323841272863E-03 1 0.916144447221E+03 0.246636830545E-01 1 0.347261968516E+04 0.562882066132E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** INDIUM [Kr]5S(2)4D(10)5P(1) 2P Z=49 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 4 2 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.35957517E+05 0.54190262E+04 0.12302858E+04 0.33223729E+03 0.16638304E-01 0.11709168E+00 0.43210712E+00 0.56520369E+00 Function: 2 1 2 3 0.49624306E+03 0.56878436E+02 0.24851038E+02 -0.11334782E+00 0.65503217E+00 0.41633646E+00 Function: 3 1 2 0.48397693E+02 0.70796507E+01 0.26134464E+00 -0.11181691E+01 Function: 4 1 2 0.86245914E+01 0.11752425E+01 -0.27926893E+00 0.11175535E+01 Function: 5 1 2 0.13301102E+00 0.54061382E-01 -0.57426340E+00 -0.46134553E+00 >>>Symmetry p Function: 6 1 2 3 4 0.16648190E+04 0.39193966E+03 0.12275391E+03 0.42619809E+02 0.24688720E-01 0.16656352E+00 0.49493642E+00 0.47532797E+00 Function: 7 1 2 0.17873566E+02 0.68123815E+01 0.47185867E+00 0.59447488E+00 Function: 8 1 2 0.24451884E+01 0.88839862E+00 -0.55208368E+00 -0.52142282E+00 Function: 9 1 2 0.17068114E+00 0.51505144E-01 0.42263998E+00 0.67099149E+00 >>>Symmetry d Function: 10 1 2 3 4 0.19052366E+03 0.54994448E+02 0.19156392E+02 0.68181977E+01 0.40381906E-01 0.22892463E+00 0.53113754E+00 0.41697915E+00 Function: 11 1 2 0.29972773E+01 0.82275082E+00 0.48363108E+00 0.66485598E+00 ** HF RESULTS ** Electronic Energy : -0.573516988436122480D+04 Total Potential Energy: -0.114693515211777220D+05 Kinetic Energy : 0.573418163681649600D+04 One Electron Potential: 0.278593509261207160D+03 Virial : -0.200017234325790880D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.99642976E+03 -0.14929660E+03 -0.29529741E+02 -0.48981839E+01 -0.35491316E+0 LCAO coefficients 0.98785696E+00 0.35076161E+00 0.15642042E+00 -0.67082305E-01 0.16534382E-0 0.38602099E-01 -0.10417987E+01 -0.54634153E+00 0.25431845E+00 -0.81072586E-0 0.11166284E-01 0.16607364E-01 -0.10939069E+01 0.62007104E+00 -0.13114203E+0 0.35505368E-02 0.15964593E-02 0.63956330E-01 0.10995825E+01 -0.52884114E+0 0.75708090E-03 0.27033856E-03 0.73157749E-02 -0.38720837E-01 -0.10992433E+0 >>>Symmetry p Orbital Energies -0.13913130E+03 -0.25301045E+02 -0.34388758E+01 -0.18946575E+00 LCAO coefficients 0.98119930E+00 -0.49935230E+00 -0.20823782E+00 -0.38644466E-01 0.43581198E-01 0.10826381E+01 0.63813530E+00 0.12378047E+00 0.68885017E-02 -0.40223702E-01 0.11362968E+01 0.27841152E+00 0.95192946E-03 -0.34058145E-02 -0.15744503E-01 0.10260142E+01 >>>Symmetry d Orbital Energies -0.17530853E+02 -0.96957199E+00 LCAO coefficients -0.99209701E+00 -0.33100159E+00 -0.25934829E-01 0.10455362E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.460463614E-01-0.351958661E-01 0.594520139E-01-0.161647026E-01 0.611513306E-01 0.652538392E-01-0.558653996E-02 0.233510618E-01 0.556144045E-01 0.609330692E-01 -0.110945122E-02 0.612422471E-02 0.915571473E-02 0.440179071E-01 0.493832408E-01 0.153761226E+00-0.154662156E+00 0.193931618E+00-0.518126606E-01 0.168393615E+00 0.159888332E+00-0.170194393E-03 0.183033110E-02 0.731318061E-02 0.215156649E-01 0.223228273E+00-0.130752765E+00 0.223228273E+00