srDFT_G2/Ref/Inputs_G1/C2H2

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2019-03-26 15:02:24 +01:00
C
C 1 CC
X 2 1. 1 90.
H 2 CH 3 90. 1 180. 0
X 1 1. 2 90. 3 180. 0
H 1 CH 5 90. 2 180. 0
CC=1.1989086
CH=1.06216907