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Text File  |  1991-10-06  |  823 b   |  29 lines
  1. $title
  2. Benzol
  3. $atoms 6
  4. $topo
  5. ab...b
  6. bab...
  7. .bab..
  8. ..bab.
  9. ...bab
  10. b...ba
  11. $hmo
  12.   1       orbital energy = +2.0000000
  13.  -0.408248  -0.408248  -0.408248  -0.408248  -0.408248  -0.408248 
  14.   2       orbital energy = +1.0000000
  15.  +0.500000  +0.500000  +0.000000  -0.500000  -0.500000  +0.000000 
  16.   3       orbital energy = +1.0000000
  17.  +0.288675  -0.288675  -0.577350  -0.288675  +0.288675  +0.577350 
  18.   4       orbital energy = -1.0000000
  19.  -0.288675  -0.288675  +0.577350  -0.288675  -0.288675  +0.577350 
  20.   5       orbital energy = -1.0000000
  21.  +0.500000  -0.500000  +0.000000  +0.500000  -0.500000  +0.000000 
  22.   6       orbital energy = -2.0000000
  23.  +0.408248  -0.408248  +0.408248  -0.408248  +0.408248  -0.408248 
  24. $occupation
  25.   1    occ =   2.000000
  26.   2    occ =   2.000000
  27.   3    occ =   2.000000
  28. $end
  29.