mirror of
https://github.com/pfloos/quack
synced 2024-11-03 20:53:53 +01:00
12 lines
640 B
Plaintext
12 lines
640 B
Plaintext
10
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Butadiene,^1A_g,CC3,aug-cc-pVTZ
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C 0.60673471 0.00000000 0.39936380
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C -0.60673471 0.00000000 -0.39936380
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C 1.84223863 0.00000000 -0.11897388
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C -1.84223863 0.00000000 0.11897388
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H 0.48033933 0.00000000 1.47579018
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H -0.48033933 0.00000000 -1.47579018
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H 1.99778057 0.00000000 -1.19009558
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H -1.99778057 0.00000000 1.19009558
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H 2.71819794 0.00000000 0.51257105
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H -2.71819794 0.00000000 -0.51257105 |