PRL eq ro structure Velino et al 2001
0 1
C
C 1 B1
C 2 B2 1 A1
C 3 B3 2 A2 1 D1
N 1 B4 2 A3 3 D2
H 5 B5 1 A4 2 D3
H 1 B6 5 A5 4 D4
H 1 B7 5 A6 4 D5
H 2 B8 1 A7 5 D6
H 2 B9 1 A8 5 D7
H 3 B10 2 A9 1 D8
H 3 B11 2 A10 1 D9
H 4 B12 3 A11 2 D10
H 4 B13 3 A12 2 D11
B1 1.54700132
B2 1.55800000
B3 1.54700132
B4 1.46400471
B5 1.01700006
B6 1.09000008
B7 1.10000008
B8 1.08900009
B9 1.08900008
B10 1.08900009
B11 1.08900008
B12 1.09000008
B13 1.10000008
A1 104.13160787
A2 104.13160787
A3 102.26955228
A4 111.59597450
A5 111.33285285
A6 112.25100672
A7 110.18467236
A8 111.66224757
A9 110.50324890
A10 112.70640980
A11 113.20564563
A12 109.70023429
D1 -0.00000000
D2 -27.30850163
D3 167.21259386
D4 167.72178359
D5 -70.96332037
D6 91.20602068
D7 -149.19936603
D8 118.29610653
D9 -121.19723886
D10 147.19586650
D11 -91.99775461
PRL eq MP2/6-311+G(2d,2p) opt structure
0 1
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
N,1,B4,2,A3,3,D2,0
H,5,B5,1,A4,2,D3,0
H,1,B6,2,A5,3,D4,0
H,1,B7,2,A6,3,D5,0
H,2,B8,1,A7,5,D6,0
H,2,B9,1,A8,5,D7,0
H,3,B10,2,A9,1,D8,0
H,3,B11,2,A10,1,D9,0
H,4,B12,3,A11,2,D10,0
H,4,B13,3,A12,2,D11,0
Variables:
B1=1.53446856
B2=1.55134486
B3=1.53446856
B4=1.46619616
B5=1.01107814
B6=1.08626248
B7=1.09715246
B8=1.08564022
B9=1.08594709
B10=1.08564022
B11=1.08594709
B12=1.08626248
B13=1.09715246
A1=104.20659043
A2=104.20659043
A3=102.35538285
A4=111.81823937
A5=113.25651596
A6=109.68331731
A7=110.05239464
A8=111.68907973
A9=110.36364779
A10=112.59688908
A11=113.25651596
A12=109.68331731
D1=0.
D2=-27.70508818
D3=167.37323526
D4=-147.24243859
D5=91.41430744
D6=90.62333322
D7=-149.52533661
D8=118.1149461
D9=-121.21785778
D10=147.24243859
D11=-91.41430744