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ax Tropinone 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
C,5,B5,4,A4,3,D3,0
C,6,B6,5,A5,4,D4,0
N,5,B7,4,A6,3,D5,0
H,1,B8,8,A7,5,D6,0
H,5,B9,4,A8,3,D7,0
H,2,B10,1,A9,8,D8,0
H,4,B11,3,A10,2,D9,0
H,2,B12,1,A11,8,D10,0
H,4,B13,3,A12,2,D11,0
H,7,B14,6,A13,5,D12,0
H,6,B15,5,A14,4,D13,0
H,7,B16,6,A15,5,D14,0
H,6,B17,5,A16,4,D15,0
O,3,B18,2,A17,1,D16,0
C,8,B19,5,A18,4,D17,0
H,20,B20,8,A19,5,D18,0
H,20,B21,8,A20,5,D19,0
H,20,B22,8,A21,5,D20,0
Variables:
B1=1.54765206
B2=1.51327148
B3=1.51327148
B4=1.54765206
B5=1.53666844
B6=1.55101058
B7=1.45809701
B8=1.09392277
B9=1.09392277
B10=1.09217981
B11=1.09217981
B12=1.09755096
B13=1.09755096
B14=1.09092723
B15=1.09092723
B16=1.0921728
B17=1.0921728
B18=1.21142742
B19=1.44108547
B20=1.09356487
B21=1.09356487
B22=1.10389422
A1=110.29676895
A2=114.80813524
A3=110.29676895
A4=110.90974363
A5=103.90243009
A6=111.84306795
A7=110.10992416
A8=109.66667684
A9=112.31324474
A10=108.84614521
A11=109.28764157
A12=108.41388778
A13=110.70830184
A14=110.1536795
A15=112.60398259
A16=111.85198999
A17=122.5727152
A18=117.86105549
A19=109.27914877
A20=109.27914877
A21=115.44396551
D1=-41.84914309
D2=41.84914309
D3=55.80343884
D4=-89.89729712
D5=-56.55842355
D6=169.006491
D7=-179.01239398
D8=178.16439564
D9=165.48927893
D10=-62.5358051
D11=-77.77539311
D12=-118.23071315
D13=151.4902265
D14=121.2250585
D15=31.82972253
D16=135.72984645
D17=-63.27389845
D18=-176.09511783
D19=-58.65564233
D20=62.62461992 |
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