Accuracy
rep739sys030g05pt100ab
521 rep739sys030g05pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys030g05pt100ab
H=2.331+rep739sys030g05pt100a+rep739sys030g05pt100b 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 0.00000000 +0 0.00000000 +0 1.23159200 +0
C 0.69585503 +0 -1.20539652 +0 1.23159200 +0
C 2.08659361 +0 -1.20494818 +0 1.23159200 +0
C 2.78135176 +0 -0.00043006 +0 1.23111871 +0
C 2.08635128 +0 1.20395488 +0 1.23161515 +0
C 0.69499051 +0 1.20417191 +0 1.23202764 +0
H -1.08185526 +0 -0.00035127 +0 1.23187889 +0
H 0.15427495 +0 -2.14148784 +0 1.23133567 +0
H 2.62674338 +0 -2.14201498 +0 1.23057549 +0
H 3.86320701 +0 -0.00007880 +0 1.23083182 +0
H 2.62707681 +0 2.14105778 +0 1.23137505 +0
H 0.15311319 +0 2.14026217 +0 1.23201365 +0