------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.010657924582514 # Functions: 5 PQN / Exponent / Coefficient 1 0.168154602324E+01 0.747677483653E+00 1 0.293362751662E+02 0.202192123873E+00 1 0.248368941630E+03 0.243507310330E-01 1 0.782973766634E+03 0.229137750544E-01 1 0.383313994665E+04 0.286588638630E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** KRYPTON [Ar]3D(10)4S(2)4P(6) 1S Z=36 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 4 2 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.64466307E+04 0.97687570E+03 0.21447955E+03 0.62539800E-01 0.37210750E+00 0.68561070E+00 Function: 2 1 2 3 0.28764463E+03 0.62620087E+02 0.19691744E+02 -0.11206071E+00 0.90139133E-01 0.96433011E+00 Function: 3 1 2 3 0.21123213E+02 0.73032855E+01 0.24888499E+01 -0.29581732E+00 0.27921668E+00 0.90373031E+00 Function: 4 1 2 0.23613738E+01 0.58601605E+00 -0.72024543E+00 0.13768460E+01 Function: 5 1 0.19444735E+00 0.10000000E+01 >>>Symmetry p Function: 6 1 2 3 0.28764463E+03 0.62620087E+02 0.19691744E+02 0.14752790E+00 0.58689185E+00 0.42950677E+00 Function: 7 1 2 3 0.21123213E+02 0.73032855E+01 0.24888499E+01 0.26069549E-01 0.49224976E+00 0.57427375E+00 Function: 8 1 2 0.23613738E+01 0.58601605E+00 0.28775178E-01 0.98333907E+00 Function: 9 1 0.19444735E+00 0.10000000E+01 >>>Symmetry d Function: 10 1 2 3 0.37368103E+02 0.98543131E+01 0.27327955E+01 0.14794661E+00 0.51217192E+00 0.57294982E+00 Function: 11 1 0.44300000E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.273937198943189360E+04 Total Potential Energy: -0.547612872271113920E+04 Kinetic Energy : 0.273675673327924440E+04 One Electron Potential: 0.181918477682090000E+03 Virial : -0.200095560417221120E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.51716142E+03 -.69813926E+02 -.10905087E+02 -.11389395E+01 LCAO Coefficients .98320756E+00 .33147800E+00 -.13341966E+00 .41753004E-01 .57305359E-01 -.10168553E+01 .48862294E+00 -.15839404E+00 -.13897111E-01 -.48128643E-01 -.10814653E+01 .41810591E+00 .73920166E-02 .15227452E-01 -.23658740E-01 -.44552750E+00 -.34602304E-02 -.77330073E-02 .64670117E-03 -.66484861E+00 >>>Symmetry p Orbital Energies -.62802134E+02 -.83497226E+01 -.50729682E+00 LCAO Coefficients -.98140701E+00 -.44440471E+00 .12243654E+00 -.48520196E-01 .10695135E+01 -.38246623E+00 .15239277E-01 .19500307E-01 .55301986E+00 -.65399912E-02 .20422011E-02 .59483641E+00 >>>Symmetry d Orbital Energies -.38441962E+01 LCAO Coefficients -.98617637E+00 -.65011478E-01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.608954944E-01-0.391697150E-01 0.722844264E-01 0.146809543E-01-0.607234194E-01 0.748271853E-01-0.347790967E-03 0.488313175E-02-0.179474641E-01 0.110745004E-01 -0.375679514E-02 0.125876791E-01-0.309173614E-01 0.328944122E-01 0.245608818E-01 0.195940996E+00-0.158168876E+00 0.215415638E+00 0.146959586E-01-0.637983306E-01 0.510739103E-01 0.261135136E-01-0.750011189E-01 0.109632169E+00 0.589795494E-01 0.270151063E+00 0.356182128E-01 0.117402563E-02