Accuracy
rep739sys032g06pt100ab
540 rep739sys032g06pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys032g06pt100ab
H=2.116+rep739sys032g06pt100a+rep739sys032g06pt100b HR=NCIA HWT=10
C -1.79549575 +0 0.00000000 +0 -1.78000000 +0
Cl 0.00000000 +1 0.00000000 +0 -1.78000000 +0
H -2.13568202 +0 1.03004238 +1 -1.78000000 +0
H -2.13621168 +0 -0.51377680 +0 -2.67122166 +0
H -2.13602844 +0 -0.51367939 +0 -0.88848614 +0
C 1.15761682 +0 -0.00052536 +0 1.99977115 +0
H 1.21108154 +0 -0.89105831 +0 2.63274555 +0
H -0.78050160 +0 0.00035421 +0 1.73059795 +0
H 1.20970064 +0 0.88884039 +0 2.63359593 +0
H 2.01775824 +0 0.00087090 +0 1.33484726 +0
O 0.00000000 +0 0.00000000 +0 1.17350000 +0