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Text File  |  1991-10-06  |  681 b   |  29 lines
  1. $title
  2. Imidazol
  3. $atoms 5
  4. $topo
  5. ab..b
  6. bab..
  7. .bab.
  8. ..bab
  9. b..ba
  10. $hetero
  11.   1 N   2
  12.   3 N   1
  13. $hmo
  14.   1       orbital energy = +2.5909517
  15.  +0.718044  +0.401366  +0.321876  +0.271661  +0.381985 
  16.   2       orbital energy = +1.3595784
  17.  +0.532070  -0.115357  -0.688907  -0.476812  +0.040643 
  18.   3       orbital energy = +0.6710368
  19.  -0.083925  -0.542763  -0.280289  +0.494823  +0.612334 
  20.   4       orbital energy = -1.1496640
  21.  +0.433169  -0.678681  +0.347086  +0.106106  -0.469072 
  22.   5       orbital energy = -1.4719029
  23.  +0.081454  +0.265326  -0.471988  +0.665388  -0.507399 
  24. $occupation
  25.   1    occ =   2.000000
  26.   2    occ =   2.000000
  27.   3    occ =   2.000000
  28. $end
  29.