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eq Tropinone B3P86/6-31G(3d,3p) ropt
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,1,B7,2,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,B19,1,A18,2,D17,0
H,20,B20,8,A19,1,D18,0
H,20,B21,8,A20,1,D19,0
H,20,B22,8,A21,1,D20,0
Variables:
B1=1.53237531
B2=1.5155527
B3=1.5155527
B4=1.53237531
B5=1.54938846
B6=1.54590252
B7=1.46801723
B8=1.09277763
B9=1.09277763
B10=1.09226101
B11=1.09226101
B12=1.09636616
B13=1.09636616
B14=1.09209889
B15=1.09209889
B16=1.09223508
B17=1.09223508
B18=1.21019121
B19=1.45222052
B20=1.09280867
B21=1.10295364
B22=1.09280867
A1=111.37627627
A2=115.58795179
A3=111.37627627
A4=111.28450379
A5=103.71440748
A6=107.47178062
A7=109.85659216
A8=109.71702692
A9=112.61955695
A10=108.47742147
A11=108.55504873
A12=107.41336059
A13=111.10476342
A14=110.80526183
A15=112.67828978
A16=111.75259732
A17=122.20557852
A18=113.08048913
A19=109.29445757
A20=114.53766823
A21=109.29445757
D1=-36.07585654
D2=36.07585654
D3=58.96161469
D4=-90.42147904
D5=56.3241605
D6=164.20189296
D7=-175.73566225
D8=178.45090331
D9=160.56624964
D10=-61.73466626
D11=-82.66836815
D12=-119.08422582
D13=150.28895644
D14=121.02530955
D15=31.22476236
D16=143.58765617
D17=161.81841299
D18=-63.6050104
D19=57.6008609
D20=178.80673221 |
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