16 lines
420 B
Plaintext
16 lines
420 B
Plaintext
%chk=D:\git\RAU_MasterStudy\thesis\water_non_optimized.chk
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# hf/3-21g geom=connectivity
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Title Card Required
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0 1
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O(PDBName=O,ResName=,ResNum=0) 0.43100000 0.58300000 -0.00600000
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H(PDBName=H,ResName=,ResNum=0) 1.28300000 1.02700000 -0.00600000
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H(PDBName=H,ResName=,ResNum=0) -0.27100000 1.23800000 -0.00600000
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1 2 1.0 3 1.0
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2
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3
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