Accuracy
rep739sys032g05pt100ab
539 rep739sys032g05pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys032g05pt100ab
H=2.051+rep739sys032g05pt100a+rep739sys032g05pt100b 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 -0.24858913 +0 -1.06453584 +0 1.86281698 +0
C -0.16197649 +0 -0.69752949 +0 3.16363387 +0
C 0.16415272 +0 0.69767757 +0 3.16359946 +0
C 0.24852799 +0 1.06427404 +0 1.86261759 +0
H 0.46593837 +0 1.99335701 +0 1.36823760 +0
H 0.31365022 +0 1.33314232 +0 4.01826550 +0
H -0.46625621 +0 -1.99274676 +0 1.36826007 +0
H -0.31011109 +0 -1.33364051 +0 4.01786564 +0
O 0.00000000 +0 0.00000000 +0 1.05206000 +0