mirror of https://github.com/pfloos/quack
16 lines
875 B
Plaintext
16 lines
875 B
Plaintext
14
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Hexatriene,^1A_g,CC3,aug-cc-pVTZ
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C 0.60339339 0.29949761 0.00000000
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C -0.60339339 -0.29949761 0.00000000
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C 1.86027300 -0.41756279 0.00000000
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C -1.86027300 0.41756279 0.00000000
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C 3.06217998 0.17861930 0.00000000
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C -3.06217998 -0.17861930 0.00000000
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H 0.65325904 1.38424312 0.00000000
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H -0.65325904 -1.38424312 0.00000000
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H 1.80329639 -1.50000213 0.00000000
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H -1.80329639 1.50000213 0.00000000
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H 3.14885369 1.25746431 0.00000000
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H -3.14885369 -1.25746431 0.00000000
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H 3.97661154 -0.39587705 0.00000000
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H -3.97661154 0.39587705 0.00000000 |