File: bf2or.mop

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mopac 23.1.2-1
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*
*  -198.890
*
 SYMMETRY PULAY UHF PM7
Boron difluoride oxide radical
 GR=CHIK1986 <B-O> <B-F><> <F-B-F>
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  B     1.40000000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     1.30000000 +1  120.5774310 +1    0.0000000 +0     2     1     0
  F     1.30000000 +0  119.0207136 +1  180.0000000 +0     2     3     1
 
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