File: Pt4.mop

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*
*   301.396
*
 SYMMETRY UHF FIELD=(0.1,0.2,0.3) TRIPLET RELSCF=50 PM7
Platinum tetramer
 H=298.9 HR=DMOL
 Pt     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Pt     2.78234961 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Pt     2.78234961 +0   60.0000000 +0    0.0000000 +0     2     1     0
 Pt     2.78234961 +0   60.0000000 +0   60.0000000 +0     2     1     3
 
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