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22 lines
1.2 KiB
Plaintext
22 lines
1.2 KiB
Plaintext
20
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N-Phenylpyrrole,^1A_1,CCSD(T),cc-pVTZ
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C 0.00000000 0.00000000 0.41546684
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C 1.20097522 0.00000000 1.12457214
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C -1.20097522 0.00000000 1.12457214
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C 0.00000000 0.00000000 3.22006998
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C 1.19693826 0.00000000 2.51334200
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C -1.19693826 0.00000000 2.51334200
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C 1.11756636 0.00000000 -1.80249433
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C -1.11756636 0.00000000 -1.80249433
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C 0.71152105 0.00000000 -3.11029118
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C -0.71152105 0.00000000 -3.11029118
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N 0.00000000 0.00000000 -0.99271586
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H 2.14067932 0.00000000 0.60243865
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H -2.14067932 0.00000000 0.60243865
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H 2.13744596 0.00000000 3.03989269
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H -2.13744596 0.00000000 3.03989269
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H 0.00000000 0.00000000 4.29695393
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H 2.10609279 0.00000000 -1.39370966
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H -2.10609279 0.00000000 -1.39370966
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H 1.35995055 0.00000000 -3.96470975
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H -1.35995055 0.00000000 -3.96470975 |