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23 lines
1.3 KiB
Plaintext
23 lines
1.3 KiB
Plaintext
21
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Twisted DMABN,^1A_1,CC3,cc-pVTZ
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C 0.00000000 0.00000000 -1.01934887
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C 1.20242386 0.00000000 -0.30860536
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C -1.20242386 0.00000000 -0.30860536
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C 0.00000000 0.00000000 1.77571050
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C 1.20827167 0.00000000 1.07821424
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C -1.20827167 0.00000000 1.07821424
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C 0.00000000 0.00000000 3.20575088
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C 0.00000000 1.26574810 -3.11297688
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C 0.00000000 -1.26574810 -3.11297688
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N 0.00000000 0.00000000 -2.42593161
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N 0.00000000 0.00000000 4.36683775
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H 2.13140864 0.00000000 -0.85554472
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H -2.13140864 0.00000000 -0.85554472
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H 2.13684006 0.00000000 1.62436878
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H -2.13684006 0.00000000 1.62436878
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H 0.00000000 1.08617907 -4.18527979
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H 0.00000000 -1.08617907 -4.18527979
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H 0.88297409 1.86756840 -2.87668759
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H -0.88297409 1.86756840 -2.87668759
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H -0.88297409 -1.86756840 -2.87668759
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H 0.88297409 -1.86756840 -2.87668759 |