File: agshr.mop

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mopac 23.1.2-1
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*  -101.466
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 SHIFT=80 PM7
Silver(I) hydrogen sulfide
 <Ag-S> <S-H> <Ag-S-H> GR=PW91D
 Ag     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.41141300 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     1.36341600 +1   94.8082930 +1    0.0000000 +0     2     1     0