Accuracy
rep739sys040g05pt100ab
594 rep739sys040g05pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys040g05pt100ab
H=2.060+rep739sys040g05pt100a+rep739sys040g05pt100b HR=NCIA HWT=10
C -1.95908703 +0 0.00000000 +0 -1.90000000 +0
Br 0.00000000 +1 0.00000000 +0 -1.90000000 +0
H -2.28752522 +0 1.03205346 +1 -1.90000000 +0
H -2.28691933 +0 -0.51573941 +0 -2.79303855 +0
H -2.28719956 +0 -0.51645647 +0 -1.00593239 +0
C -0.24823633 +0 -1.06461817 +0 1.84751098 +0
C -0.16174532 +0 -0.69758313 +0 3.14832787 +0
C 0.16392150 +0 0.69773193 +0 3.14829346 +0
C 0.24817528 +0 1.06435634 +0 1.84731159 +0
H 0.46527774 +0 1.99351131 +0 1.35293160 +0
H 0.31320840 +0 1.33324619 +0 4.00295950 +0
H -0.46559578 +0 -1.99290117 +0 1.35295407 +0
H -0.30966910 +0 -1.33374321 +0 4.00255964 +0
O 0.00000000 +0 0.00000000 +0 1.03675400 +0