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QuAcK/input/molecule

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# nAt nEla nElb nCore nRyd
3 8 8 0 0
# Znuc x y z
H 1.18163475 0.00000000 -1.17386890
N -0.44776863 0.00000000 -0.03589263
O 0.21099695 0.00000000 2.15462460