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syn 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=1.5333555
B2=1.52580172
B3=1.52614462
B4=1.52148223
B5=1.45782135
B6=1.01465145
B7=1.09797934
B8=1.09437767
B9=1.10758168
B10=1.09612296
B11=1.09432081
B12=1.09589046
B13=1.09441295
B14=1.09368557
B15=1.106401
B16=1.50518177
B17=1.39406305
B18=1.39345917
B19=1.33221342
B20=1.08977132
B21=1.38706199
B22=1.08534409
B23=1.33262429
B24=1.08464438
B25=1.08775303
A1=111.16698857
A2=110.78000378
A3=110.23732836
A4=109.83049209
A5=109.95465509
A6=109.21268859
A7=110.27771894
A8=111.35821383
A9=108.14599516
A10=109.19275196
A11=109.8149555
A12=110.69894131
A13=110.59750528
A14=108.83584086
A15=110.21011469
A16=120.97343922
A17=121.7487285
A18=124.55848002
A19=119.49823691
A20=119.01116857
A21=119.49986931
A22=117.06751052
A23=121.11942228
A24=116.09450051
D1=53.21749684
D2=-53.14448495
D3=56.79513928
D4=175.6601096
D5=-67.08047749
D6=176.24287572
D7=-56.63717437
D8=65.01061182
D9=-178.67285924
D10=66.73327613
D11=-174.88018781
D12=176.27073916
D13=-66.20786864
D14=-176.21129612
D15=138.39313909
D16=-42.78104627
D17=178.19602535
D18=-2.0340601
D19=-178.43484389
D20=2.32625189
D21=0.35634597
D22=-179.87913303
D23=179.91081955 |
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