Accuracy
rep739sys009g11pt100ab
292 rep739sys009g11pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys009g11pt100ab
H=0.351+rep739sys009g11pt100a+rep739sys009g11pt100b HR=NCIA HWT=10
C -1.49805941 +0 0.00000000 +0 -1.60000000 +0
H -1.80851906 +1 0.01275883 +0 -2.64145716 +0
H -1.83572426 +0 0.89667970 +1 -1.09421550 +0
H -1.83493924 +0 -0.90925307 +0 -1.11612932 +0
N 0.00000000 +0 0.00000000 +0 -1.60000000 +0
O 0.55587982 +0 -1.08312142 +0 -1.62665747 +0
O 0.55598129 +0 1.08362254 +0 -1.60000000 +0
C -0.24837813 +0 -1.06458509 +0 1.57353298 +0
C -0.16183824 +0 -0.69756158 +0 2.87434987 +0
C 0.16401444 +0 0.69771009 +0 2.87431546 +0
C 0.24831705 +0 1.06432328 +0 1.57333359 +0
H 0.46554328 +0 1.99344932 +0 1.07895360 +0
H 0.31338598 +0 1.33320446 +0 3.72898151 +0
H -0.46586124 +0 -1.99283914 +0 1.07897607 +0
H -0.30984676 +0 -1.33370195 +0 3.72858164 +0
O 0.00000000 +0 0.00000000 +0 0.76277600 +0