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QuAcK/examples/molecule.CO+
2020-10-13 21:10:49 +02:00

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157 B
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# nAt nEla nElb nCore nRyd
2 7 6 0 0
# Znuc x y z
C 0.00000000 0.00000000 -1.20324172
O 0.00000000 0.00000000 0.90271821