------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.002136567424570 # Functions: 6 PQN / Exponent / Coefficient 1 0.100184526282E+02 0.339077078836E+00 1 0.752782273579E+00 0.521585841014E+00 1 0.917594172416E+02 0.111479465012E+00 1 0.108291560348E+04 0.217916640215E-01 1 0.387000349766E+04 0.569382108772E-02 1 0.215938385297E+05 0.372130029500E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** XENON [Kr]5S(2)4D(10)5P(6) 1S Z=54 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 0.43948858E+05 0.66242150E+04 0.15043903E+04 0.40640664E+03 0.16530911E-01 0.11636978E+00 0.43066313E+00 0.56711081E+00 Function: 2 1 2 3 0.60572037E+03 0.69895039E+02 0.30762471E+02 -0.11417288E+00 0.65582904E+00 0.41554555E+00 Function: 3 1 2 0.59601024E+02 0.91489611E+01 0.27098450E+00 -0.11261900E+01 Function: 4 1 2 0.11098324E+02 0.17174362E+01 -0.29341711E+00 0.11351341E+01 Function: 5 1 2 0.28504396E+00 0.11751155E+00 -0.70229211E+00 -0.32786271E+00 >>>Symmetry p Function: 6 1 2 3 4 0.20717846E+04 0.48826994E+03 0.15341242E+03 0.53579303E+02 0.24127030E-01 0.16376969E+00 0.49150381E+00 0.48017053E+00 Function: 7 1 2 0.22769011E+02 0.89356599E+01 0.47080950E+00 0.59187806E+00 Function: 8 1 2 0.34985514E+01 0.13984130E+01 0.54386752E+00 0.51738812E+00 Function: 9 1 2 0.40967416E+00 0.13257605E+00 0.53845181E+00 0.55099664E+00 >>>Symmetry d Function: 10 1 2 3 4 0.25253527E+03 0.26061918E+02 0.73598155E+02 0.94962236E+01 0.37459117E-01 0.52582847E+00 0.21765450E+00 0.42711100E+00 Function: 11 1 2 0.46927828E+01 0.14509428E+01 0.48890430E+00 0.63882520E+00 ** HF RESULTS ** Electronic Energy : -0.722625952492203360D+04 Total Potential Energy: -0.144524807561088920D+05 Kinetic Energy : 0.722622123118685760D+04 One Electron Potential: 0.317656330478758320D+03 Virial : -0.200000529927522960D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.12227356E+04 -0.18922419E+03 -0.40091233E+02 -0.78065243E+01 -0.92971418E+0 LCAO coefficients 0.98748762E+00 0.35314654E+00 0.16061645E+00 -0.74183791E-01 0.24072220E-0 0.39642880E-01 -0.10421630E+01 -0.56245262E+00 0.27503528E+00 -0.11929646E+0 0.12055034E-01 0.16682021E-01 -0.10951961E+01 0.69566700E+00 -0.19500513E+0 0.43751268E-02 0.17715368E-02 0.72118594E-01 0.11174274E+01 -0.77244119E+0 0.12333768E-02 0.39413561E-03 0.10411880E-01 -0.48684330E-01 -0.12040045E+0 >>>Symmetry p Orbital Energies -0.17774111E+03 -0.35159407E+02 -0.59645598E+01 -0.44789349E+00 LCAO coefficients -0.97939720E+00 0.51338685E+00 0.23355018E+00 -0.70844021E-01 -0.46930663E-01 -0.10831683E+01 -0.71419667E+00 0.23088901E+00 0.83511546E-02 -0.46440702E-01 0.11645023E+01 -0.51115949E+00 -0.17963795E-02 0.55262567E-02 0.19542988E-01 0.10853428E+01 >>>Symmetry d Orbital Energies -0.26077974E+02 -0.27066311E+01 LCAO coefficients -0.98863657E+00 -0.40225499E+00 -0.31278205E-01 0.10668800E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.419157270E-01-0.327780341E-01 0.553297915E-01-0.158824106E-01 0.602729504E-01 0.637725087E-01-0.629332965E-02 0.264626215E-01 0.628952363E-01 0.685382541E-01 -0.165496461E-02 0.918707578E-02 0.140398054E-01 0.649169239E-01 0.537817469E-01 0.142483277E+00-0.154061882E+00 0.193204741E+00 0.613691498E-01-0.199954137E+00 0.179952906E+00-0.150509567E-01 0.512743639E-01-0.118288239E+00 0.130931639E+00 0.210965065E+00-0.147494459E+00 0.210965065E+00