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anti Anabasine B3P86/6-31G(3d,3p) opt structure
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
N,5,B5,4,A4,3,D3,0
H,6,B6,5,A5,4,D4,0
H,3,B7,2,A6,1,D5,0
H,3,B8,2,A7,1,D6,0
H,1,B9,6,A8,5,D7,0
H,2,B10,1,A9,6,D8,0
H,2,B11,1,A10,6,D9,0
H,4,B12,3,A11,2,D10,0
H,4,B13,3,A12,2,D11,0
H,5,B14,4,A13,3,D12,0
H,5,B15,4,A14,3,D13,0
C,1,B16,6,A15,5,D14,0
C,17,B17,1,A16,6,D15,0
C,17,B18,1,A17,6,D16,0
N,18,B19,17,A18,1,D17,0
H,18,B20,17,A19,1,D18,0
C,19,B21,17,A20,1,D19,0
H,19,B22,17,A21,1,D20,0
C,20,B23,18,A22,17,D21,0
H,22,B24,19,A23,17,D22,0
H,24,B25,20,A24,18,D23,0
Variables:
B1=1.53367922
B2=1.52595084
B3=1.52620762
B4=1.52158357
B5=1.45718261
B6=1.01447109
B7=1.09809801
B8=1.09437373
B9=1.10831315
B10=1.09588902
B11=1.09448099
B12=1.09574549
B13=1.09443551
B14=1.09360598
B15=1.10674078
B16=1.50626983
B17=1.39716899
B18=1.39114404
B19=1.33232767
B20=1.08733296
B21=1.38802383
B22=1.08688189
B23=1.3335328
B24=1.08451408
B25=1.08776904
A1=111.11476478
A2=110.80122893
A3=110.25325631
A4=109.79499332
A5=110.13520855
A6=109.21661298
A7=110.26563024
A8=111.28491774
A9=108.10630912
A10=109.24033761
A11=109.80375647
A12=110.68499509
A13=110.59753419
A14=108.84542629
A15=110.43761587
A16=121.23224396
A17=121.53239075
A18=124.21834519
A19=119.23814082
A20=119.37644049
A21=119.97787713
A22=117.34633802
A23=121.21442802
A24=116.09851378
D1=53.16593674
D2=-53.0381217
D3=56.74406187
D4=175.1607265
D5=-67.14571714
D6=176.17821255
D7=-56.27393717
D8=64.93126605
D9=-178.75041205
D10=66.80217574
D11=-174.79430507
D12=176.21830324
D13=-66.25509128
D14=-175.86123699
D15=-41.87398815
D16=139.47713739
D17=-178.436565
D18=2.30360456
D19=178.29578112
D20=-1.94721662
D21=0.05583192
D22=179.84167069
D23=179.9592448 |
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