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Fix thioacetone.xyz
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@ -1,5 +1,5 @@
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10
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Tetrazine,^1A_1,CC3,aug-cc-pVTZ
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Thioacetone,^1A_1,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 0.36235955
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C 0.00000000 1.26230829 1.16781524
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C 0.00000000 -1.26230829 1.16781524
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