Accuracy
rep739sys006g09pt100ab
244 rep739sys006g09pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys006g09pt100ab
H=0.777+rep739sys006g09pt100a+rep739sys006g09pt100b 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
N 0.00000000 +0 0.00000000 +0 0.84864000 +0
C 1.40241747 +0 0.00012772 +0 1.26653858 +0
H -0.48446092 +0 -0.81197889 +0 1.20647362 +0
H 1.89997833 +0 0.87807097 +0 0.85486172 +0
H 1.89992184 +0 -0.87643510 +0 0.85119170 +0
H 1.56479869 +0 -0.00239737 +0 2.35103153 +0
H -0.48443278 +0 0.81193395 +0 1.20676588 +0