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quack/examples/molecule.diacetylene

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# nAt nEla nElb nCore nRyd
6 13 13 0 0
# Znuc x y z
C 0.00000000 0.00000000 1.29447700
C 0.00000000 0.00000000 -1.29447700
C 0.00000000 0.00000000 3.58448429
C 0.00000000 0.00000000 -3.58448429
H 0.00000000 0.00000000 5.58943003
H 0.00000000 0.00000000 -5.58943003