Accuracy
rep739sys013g15pt100ab
350 rep739sys013g15pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys013g15pt100ab
H=1.614+rep739sys013g15pt100a+rep739sys013g15pt100b 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 1.46070256 +0 0.00078316 +0 2.43225715 +0
C -1.30471977 +0 -0.00069953 +0 2.31024841 +0
H 1.17393099 +0 -0.00521554 +0 3.48182471 +0
H -2.30286160 +0 -0.00096673 +0 1.89095162 +0
H -1.24747563 +0 -0.00149474 +0 3.39211322 +0
H 2.07370127 +0 0.88097155 +0 2.23288321 +0
H 2.08008135 +0 -0.87360449 +0 2.22415339 +0
P 0.00000000 +0 0.00000000 +0 1.28970500 +0