mirror of https://github.com/pfloos/quack
25 lines
1.0 KiB
Plaintext
25 lines
1.0 KiB
Plaintext
22
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2T B3LYP/cc-pvdz geometry
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N 0.000000 0.009080 0.000000
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C 1.224802 0.716230 0.000000
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C -1.224802 0.716230 0.000000
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C 2.437473 -0.010534 0.000000
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C -2.437473 -0.010534 0.000000
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H 3.363630 0.562441 0.000000
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H -3.363630 0.562441 0.000000
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C 1.201735 2.129808 0.000000
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C -1.201735 2.129808 0.000000
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H 2.161023 2.645400 0.000000
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H -2.161023 2.645400 0.000000
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C 0.000000 2.821547 0.000000
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H 0.000000 3.914218 0.000000
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C 0.000000 -1.405179 0.000000
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C 2.435666 -1.397141 0.000000
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C -2.435666 -1.397141 0.000000
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H 3.381943 -1.943483 0.000000
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H -3.381943 -1.943483 0.000000
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C 1.235729 -2.091996 0.000000
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C -1.235729 -2.091996 0.000000
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H 1.202592 -3.180558 0.000000
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H -1.202592 -3.180558 0.000000
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