Accuracy
rep739sys009g20pt100ab
301 rep739sys009g20pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys009g20pt100ab
H=2.320+rep739sys009g20pt100a+rep739sys009g20pt100b HR=NCIA HWT=10
H -1.00458420 +0 -0.48631303 +0 1.93896087 +0
H -0.43058420 +1 0.92568697 +0 1.99096087 +0
O -0.51858420 +0 0.15868697 +1 1.41996087 +0
C -0.22127527 +0 -0.04170272 +0 -2.65762683 +0
C 0.20252752 +0 -0.17785771 +0 -3.97413965 +0
C 1.53837668 +0 -0.47213601 +0 -4.21335565 +0
C 2.39028994 +0 -0.61791462 +0 -3.12680589 +0
C 1.86757163 +0 -0.46199933 +0 -1.84823051 +0
N 0.58675346 +0 -0.17954679 +0 -1.60661846 +0
H -1.25826865 +0 0.18785235 +0 -2.43666260 +0
H -0.49922667 +0 -0.05500332 +0 -4.78753061 +0
H 1.90635209 +0 -0.58592171 +0 -5.22404350 +0
H 3.43783604 +0 -0.84704078 +0 -3.26290283 +0
H 2.50551105 +0 -0.56902552 +0 -0.97850890 +0