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19 lines
512 B
Plaintext
19 lines
512 B
Plaintext
# geometry from run - Butadiene C2h
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&atoms nctype 2 natom 10
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&atom_types 1 C 2 H
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geometry
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-1.157935 -0.733652 0.000000 1
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1.157935 0.733652 0.000000 1
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-3.466419 0.298187 0.000000 1
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3.466419 -0.298187 0.000000 1
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-3.706633 2.326423 0.000000 2
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3.706633 -2.326423 0.000000 2
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-0.963193 -2.772181 0.000000 2
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0.963193 2.772181 0.000000 2
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-5.146950 -0.855551 0.000000 2
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5.146950 0.855551 0.000000 2
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end
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znuc
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4.000000 1.000000
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end
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