File: febr2r.mop

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*
*   163.537
*
 UHF SYMMETRY SHIFT=20 QUINTET PM7
FeBr2
 GR=CHIK1986 <Fe-Br>
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.30700000 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.30700000 +0  180.0000000 +0    0.0000000 +0     1     2     0
 
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