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Text File  |  1991-10-06  |  326 b   |  18 lines
  1. $title
  2. Allyl-Kation
  3. $atoms 3
  4. $topo
  5. ab.
  6. bab
  7. .ba
  8. $hmo
  9.   1       orbital energy = +1.4142136
  10.  +0.500000  +0.707107  +0.500000 
  11.   2       orbital energy = +0.0000000
  12.  +0.707107  +0.000000  -0.707107 
  13.   3       orbital energy = -1.4142136
  14.  +0.500000  -0.707107  +0.500000 
  15. $occupation
  16.   1    occ =   2.000000
  17. $end
  18.