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https://github.com/pfloos/quack
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15 lines
684 B
Plaintext
15 lines
684 B
Plaintext
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5
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Cyanoacetylene,^1\Sigma^+,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 -1.90038216
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C 0.00000000 0.00000000 -0.69160236
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C 0.00000000 0.00000000 0.68200486
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N 0.00000000 0.00000000 1.84519972
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H 0.00000000 0.00000000 -2.96138090
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5
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Cyanoacetylene,^1A^\prime,aug-cc-pVTZ
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C 1.05523849 0.00000000 1.49112124
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C -0.03865253 0.00000000 0.70447126
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C -0.33671613 0.00000000 -0.60620783
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N -0.73955561 0.00000000 -1.72593604
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H 1.00940477 0.00000000 2.57857037
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