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eq Tropane 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
C,8,B18,5,A17,4,D16,0
H,19,B19,8,A18,5,D17,0
H,19,B20,8,A19,5,D18,0
H,19,B21,8,A20,5,D19,0
H,3,B22,2,A21,1,D20,0
H,3,B23,2,A22,1,D21,0
Variables:
B1=1.52981519
B2=1.53107975
B3=1.53107975
B4=1.52981519
B5=1.5504979
B6=1.54451674
B7=1.47012216
B8=1.09370077
B9=1.09370077
B10=1.09539744
B11=1.09539744
B12=1.09462744
B13=1.09462744
B14=1.09252052
B15=1.09252052
B16=1.09295053
B17=1.09295053
B18=1.45067119
B19=1.09330439
B20=1.10371732
B21=1.09330439
B22=1.09608601
B23=1.09398018
A1=110.93125204
A2=111.54934204
A3=110.93125204
A4=111.96021708
A5=103.70600093
A6=107.36992774
A7=109.62206979
A8=109.9721675
A9=110.22681439
A10=110.24095803
A11=107.77737322
A12=110.15103733
A13=111.1943072
A14=110.72107223
A15=112.71561931
A16=111.82811186
A17=113.08760911
A18=109.31990562
A19=114.76173949
A20=109.31990562
A21=109.19598703
A22=110.45553847
D1=-43.99088037
D2=43.99088037
D3=54.03993936
D4=-89.61595259
D5=-60.97618535
D6=164.85704262
D7=179.8109757
D8=-176.6332198
D9=166.37325602
D10=-59.68548034
D11=-75.25526222
D12=-119.02421081
D13=151.03533431
D14=121.1313572
D15=32.11022236
D16=-162.75400013
D17=-178.6287465
D18=-57.42532207
D19=63.77810236
D20=76.79375855
D21=-167.24353175 |
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