Accuracy
rep739sys005g20pt100ab
235 rep739sys005g20pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys005g20pt100ab
H=2.077+rep739sys005g20pt100a+rep739sys005g20pt100b HR=NCIA HWT=10
C -0.17544669 +0 -2.00746719 +0 1.57780803 +0
C -0.82944669 +1 -2.99346719 +0 2.30680803 +0
C -2.21544669 +0 -3.05346719 +1 2.24580803 +0
C -2.88544669 +0 -2.12646719 +0 1.45880803 +0
C -2.13844669 +0 -1.17946719 +0 0.76780803 +0
N -0.80744669 +0 -1.11246719 +0 0.81880803 +0
H 0.90655331 +0 -1.93346719 +0 1.60380803 +0
H -0.26344669 +0 -3.69346719 +0 2.90580803 +0
H -2.76044669 +0 -3.80646719 +0 2.79880803 +0
H -3.96344669 +0 -2.13346719 +0 1.37980803 +0
H -2.63044669 +0 -0.44146719 +0 0.14480803 +0
C 0.62502993 +0 0.86184303 +0 -0.63348189 +0
H 1.17387406 +0 1.61846748 +0 -1.18982940 +0
H 1.13403789 +0 -0.09569157 +0 -0.72510818 +0
H 0.57492818 +0 1.14648775 +0 0.41439034 +0
H -0.38242221 +0 0.77615971 +0 -1.03483407 +0