mirror of
https://github.com/pfloos/quack
synced 2024-11-03 20:53:53 +01:00
12 lines
633 B
Plaintext
12 lines
633 B
Plaintext
10
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Acetone,^1A_1,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 0.09952607
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C 0.00000000 1.28064878 -0.69726875
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C 0.00000000 -1.28064878 -0.69726875
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O 0.00000000 0.00000000 1.31378347
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H 0.00000000 2.13623936 -0.02743854
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H 0.00000000 -2.13623936 -0.02743854
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H 0.87875832 1.31458483 -1.34408516
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H -0.87875832 1.31458483 -1.34408516
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H 0.87875832 -1.31458483 -1.34408516
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H -0.87875832 -1.31458483 -1.34408516 |