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44 lines
792 B
Text
44 lines
792 B
Text
start cluster8e
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memory 1200 Mb noverify
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#scratch_dir /scratch
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#permanent_dir /scratch
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print high
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geometry
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O 1.215 0.624 2.639
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H 1.229 1.615 2.508
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H 0.364 0.360 3.094
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O 2.382 -1.764 1.436
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H 2.086 -1.833 0.483
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H 1.953 -0.967 1.861
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O -2.809 -1.320 -1.524
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H -2.687 -1.139 -2.500
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H -2.625 -0.486 -1.004
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O 0.846 1.015 -1.428
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H 1.740 0.624 -1.208
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H 0.391 0.444 -2.112
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O -1.399 0.623 3.523
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H -2.161 0.094 3.147
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H -1.634 1.595 3.518
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O 1.469 -2.254 -1.184
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H 0.605 -2.509 -0.749
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H 1.556 -2.733 -2.058
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O -1.137 3.033 0.493
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H -1.894 2.475 0.151
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H -0.268 2.601 0.249
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end
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basis spherical
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O library aug-cc-pvdz
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H library aug-cc-pvdz
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end
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mp2
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freeze core atomic
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end
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set int:acc_std double 1d-11
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task mp2 gradient
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