Vince lactam B3P86/6-31G(3d,3p) opt structure
0 1
C
C,1,B1
C,1,B2,2,A1
H,3,B3,1,A2,2,D1,0
H,3,B4,1,A3,2,D2,0
C,2,B5,1,A4,3,D3,0
H,1,B6,3,A5,2,D4,0
H,2,B7,1,A6,3,D5,0
N,6,B8,2,A7,1,D6,0
H,9,B9,6,A8,2,D7,0
O,6,B10,2,A9,1,D8,0
C,1,B11,9,A10,6,D9,0
H,12,B12,1,A11,9,D10,0
C,12,B13,1,A12,9,D11,0
H,14,B14,12,A13,1,D12,0
Variables:
B1=2.21897157
B2=1.53789546
B3=1.09228989
B4=1.09022464
B5=1.54334108
B6=1.08844075
B7=1.0866453
B8=1.38195287
B9=1.00934015
B10=1.20782617
B11=1.53227841
B12=1.08221171
B13=1.33446453
B14=1.08183813
A1=44.08422827
A2=112.54953237
A3=113.20744264
A4=73.17635226
A5=117.88652962
A6=163.60251838
A7=104.34089812
A8=117.93010939
A9=128.36496189
A10=108.815744
A11=125.65811268
A12=106.10200656
A13=128.12227911
D1=-117.44273464
D2=115.50608341
D3=124.97055616
D4=177.59154709
D5=6.95340418
D6=-5.27355395
D7=149.39285648
D8=172.48576009
D9=60.45190654
D10=109.12928829
D11=-65.96721053
D12=174.09913532
