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PM7 Manganese IS <Mn-I> <Mn-S><I-Mn-S> GR=B88_LYP Mn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 I 2.41400000 +1 0.0000000 +0 0.0000000 +0 1 0 0 S 2.10200000 +1 115.6000000 +1 0.0000000 +0 1 2 0 H 1.35650461 +1 102.8336043 +1 -0.1412649 +1 3 1 2