trans-b  Nicotine  B3P86/6-31G(d,p) optimized structure
 
 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,1,B5,5,A4,4,D3,0
 H,1,B6,5,A5,4,D4,0
 H,2,B7,1,A6,5,D5,0
 H,2,B8,1,A7,5,D6,0
 H,3,B9,2,A8,1,D7,0
 H,3,B10,2,A9,1,D8,0
 H,4,B11,3,A10,2,D9,0
 C,5,B12,1,A11,2,D10,0
 H,13,B13,5,A12,1,D11,0
 H,13,B14,5,A13,1,D12,0
 H,13,B15,5,A14,1,D13,0
 C,4,B16,3,A15,2,D14,0
 C,17,B17,4,A16,3,D15,0
 C,17,B18,4,A17,3,D16,0
 N,18,B19,17,A18,4,D17,0
 H,18,B20,17,A19,4,D18,0
 C,19,B21,17,A20,4,D19,0
 H,19,B22,17,A21,4,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=1.53179759
 B2=1.54445651
 B3=1.54451353
 B4=1.45431961
 B5=1.09494781
 B6=1.10871354
 B7=1.09263877
 B8=1.09273001
 B9=1.09294218
 B10=1.09282386
 B11=1.11100246
 B12=1.44536324
 B13=1.09387562
 B14=1.09316546
 B15=1.10712596
 B16=1.50663882
 B17=1.39968676
 B18=1.39282676
 B19=1.33346574
 B20=1.08814281
 B21=1.39078908
 B22=1.08759378
 B23=1.33607857
 B24=1.08525744
 B25=1.08835965
 A1=104.12791253
 A2=104.75834516
 A3=104.10411438
 A4=110.55551259
 A5=111.10816002
 A6=110.71707463
 A7=111.4699818
 A8=110.93219971
 A9=113.2362171
 A10=108.56074114
 A11=113.52711769
 A12=109.71595935
 A13=110.08073051
 A14=112.6907641
 A15=113.65428129
 A16=120.94405768
 A17=121.83255343
 A18=124.31316105
 A19=118.85606541
 A20=119.3482178
 A21=120.00083068
 A22=117.27960088
 A23=121.16539383
 A24=116.13355155
 D1=-0.64886863
 D2=-24.78948701
 D3=165.13067687
 D4=-75.79274223
 D5=93.95343787
 D6=-146.54343506
 D7=117.50476496
 D8=-121.7381472
 D9=-91.38263115
 D10=168.33123156
 D11=60.72755371
 D12=179.42162862
 D13=-59.70829008
 D14=148.32395764
 D15=-77.64088562
 D16=100.38078377
 D17=177.71390095
 D18=-3.15078701
 D19=-177.41512924
 D20=2.72252286
 D21=-0.17308272
 D22=179.97254975
 D23=-179.78629344
 
   ----------------------------------------------------------------
 
trans-b  Nicotine  B3P86/6-31G(3d,3p) optimized structure
 
 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,1,B5,5,A4,4,D3,0
 H,1,B6,5,A5,4,D4,0
 H,2,B7,1,A6,5,D5,0
 H,2,B8,1,A7,5,D6,0
 H,3,B9,2,A8,1,D7,0
 H,3,B10,2,A9,1,D8,0
 H,4,B11,3,A10,2,D9,0
 C,5,B12,1,A11,2,D10,0
 H,13,B13,5,A12,1,D11,0
 H,13,B14,5,A13,1,D12,0
 H,13,B15,5,A14,1,D13,0
 C,4,B16,3,A15,2,D14,0
 C,17,B17,4,A16,3,D15,0
 C,17,B18,4,A17,3,D16,0
 N,18,B19,17,A18,4,D17,0
 H,18,B20,17,A19,4,D18,0
 C,19,B21,17,A20,4,D19,0
 H,19,B22,17,A21,4,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=1.5301601
 B2=1.54316654
 B3=1.54203178
 B4=1.45393879
 B5=1.093529
 B6=1.10740232
 B7=1.09130062
 B8=1.09142498
 B9=1.09166642
 B10=1.09156392
 B11=1.10934771
 B12=1.44447283
 B13=1.09277247
 B14=1.09247106
 B15=1.10607786
 B16=1.50482587
 B17=1.39739245
 B18=1.39050303
 B19=1.33166049
 B20=1.08770993
 B21=1.38848407
 B22=1.08679278
 B23=1.3340744
 B24=1.08449754
 B25=1.08772103
 A1=104.23623917
 A2=104.82156621
 A3=104.17234882
 A4=110.49530071
 A5=111.03053389
 A6=110.70333278
 A7=111.49094253
 A8=110.9822338
 A9=113.10968037
 A10=108.69539567
 A11=113.5682193
 A12=109.79808955
 A13=110.11098679
 A14=112.50369109
 A15=113.71215221
 A16=121.07423537
 A17=121.68750015
 A18=124.26481634
 A19=119.11683881
 A20=119.35292025
 A21=119.99982071
 A22=117.32192294
 A23=121.19801083
 A24=116.09383917
 D1=-0.67096502
 D2=-24.44103796
 D3=164.51586025
 D4=-76.52378716
 D5=94.4445367
 D6=-146.15439527
 D7=117.55335888
 D8=-121.83038324
 D9=-91.60647035
 D10=167.73384616
 D11=60.6921233
 D12=179.4805675
 D13=-59.73472943
 D14=148.16011646
 D15=-77.1023724
 D16=101.03952642
 D17=177.84195392
 D18=-2.95515355
 D19=-177.53990078
 D20=2.57883286
 D21=-0.1715086
 D22=179.95096348
 D23=-179.80762479
 
  Nicotine_syn_zm.html
  Last modified: 13 July 2010