17 lines
543 B
Plaintext
17 lines
543 B
Plaintext
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%nproc=8
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#p CCSD(T)/cc-pvdz pop=full unit=au
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tetrazine
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0 1
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C 0.00000000 0.00000000 2.38208164
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C 0.00000000 0.00000000 -2.38208164
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N 2.25673244 0.00000000 1.24973261
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N -2.25673244 0.00000000 1.24973261
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N 2.25673244 0.00000000 -1.24973261
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N -2.25673244 0.00000000 -1.24973261
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H 0.00000000 0.00000000 4.41850901
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H 0.00000000 0.00000000 -4.41850901
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