Acridine B3P86/6-31G(d,p) opt structure
0 1
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,3,B6,2,A5,1,D4,0
C,4,B7,3,A6,2,D5,0
C,7,B8,3,A7,2,D6,0
C,9,B9,7,A8,3,D7,0
H,10,B10,9,A9,7,D8,0
C,10,B11,9,A10,7,D9,0
C,12,B12,10,A11,9,D10,0
C,13,B13,12,A12,10,D11,0
H,7,B14,3,A13,2,D12,0
H,1,B15,2,A14,3,D13,0
H,2,B16,1,A15,6,D14,0
H,5,B17,4,A16,3,D15,0
H,6,B18,5,A17,4,D16,0
H,12,B19,10,A18,9,D17,0
H,13,B20,12,A19,10,D18,0
H,14,B21,13,A20,12,D19,0
N,4,B22,3,A21,2,D20,0
Variables:
B1=1.36680919
B2=1.42422197
B3=1.4406819
B4=1.42619957
B5=1.36699491
B6=1.39441924
B7=2.30059269
B8=1.39441924
B9=1.42422197
B10=1.08676225
B11=1.36680919
B12=1.42269199
B13=1.36699491
B14=1.08799317
B15=1.08551183
B16=1.08676225
B17=1.08474977
B18=1.08580608
B19=1.08551183
B20=1.08580608
B21=1.08474977
B22=1.33952505
A1=120.51844322
A2=119.18605213
A3=118.44438083
A4=120.64050754
A5=123.19033488
A6=92.31120153
A7=120.13037096
A8=123.19033488
A9=118.63340124
A10=120.51844322
A11=120.42674533
A12=120.78387095
A13=119.93481452
A14=120.17283491
A15=120.84815554
A16=117.26151556
A17=120.00659535
A18=120.17283491
A19=119.2095337
A20=122.0979769
A21=123.13641602
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=0.
D9=180.
D10=0.
D11=0.
D12=0.
D13=180.
D14=180.
D15=180.
D16=180.
D17=180.
D18=180.
D19=180.
D20=180.
Acridine B3P86/6-31G(3d,3p) opt structure
0 1
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,3,B6,2,A5,1,D4,0
C,4,B7,3,A6,2,D5,0
C,7,B8,3,A7,2,D6,0
C,9,B9,7,A8,3,D7,0
H,10,B10,9,A9,7,D8,0
C,10,B11,9,A10,7,D9,0
C,12,B12,10,A11,9,D10,0
C,13,B13,12,A12,10,D11,0
H,7,B14,3,A13,2,D12,0
H,1,B15,2,A14,3,D13,0
H,2,B16,1,A15,6,D14,0
H,5,B17,4,A16,3,D15,0
H,6,B18,5,A17,4,D16,0
H,12,B19,10,A18,9,D17,0
H,13,B20,12,A19,10,D18,0
H,14,B21,13,A20,12,D19,0
N,4,B22,3,A21,2,D20,0
Variables:
B1=1.36438273
B2=1.42312812
B3=1.43795025
B4=1.42497798
B5=1.36473041
B6=1.39226711
B7=2.29764731
B8=1.39226711
B9=1.42312812
B10=1.08595737
B11=1.36438273
B12=1.42112355
B13=1.36473041
B14=1.08713964
B15=1.08471416
B16=1.08595737
B17=1.08414716
B18=1.08507325
B19=1.08471416
B20=1.08507325
B21=1.08414716
B22=1.33802686
A1=120.5142291
A2=119.21071038
A3=118.4356902
A4=120.60645472
A5=123.08825079
A6=92.27837067
A7=120.041181
A8=123.08825079
A9=118.66536114
A10=120.5142291
A11=120.39297917
A12=120.83993642
A13=119.9794095
A14=120.2073761
A15=120.82040976
A16=117.4322266
A17=119.98205283
A18=120.2073761
A19=119.17801075
A20=121.96131868
A21=123.11913665
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=0.
D9=180.
D10=0.
D11=0.
D12=0.
D13=180.
D14=180.
D15=180.
D16=180.
D17=180.
D18=180.
D19=180.
D20=180.
Acridine B3P86/6-31G(3d,3p) opt structure
0 1
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,3,B6,2,A5,1,D4,0
C,4,B7,3,A6,2,D5,0
C,7,B8,3,A7,2,D6,0
C,9,B9,7,A8,3,D7,0
H,10,B10,9,A9,7,D8,0
C,10,B11,9,A10,7,D9,0
C,12,B12,10,A11,9,D10,0
C,13,B13,12,A12,10,D11,0
H,7,B14,3,A13,2,D12,0
H,1,B15,2,A14,3,D13,0
H,2,B16,1,A15,6,D14,0
H,5,B17,4,A16,3,D15,0
H,6,B18,5,A17,4,D16,0
H,12,B19,10,A18,9,D17,0
H,13,B20,12,A19,10,D18,0
H,14,B21,13,A20,12,D19,0
N,4,B22,3,A21,2,D20,0
Variables:
B1=1.3662655
B2=1.42759809
B3=1.44291178
B4=1.42917824
B5=1.36647692
B6=1.39552333
B7=2.30576413
B8=1.39552333
B9=1.42759809
B10=1.08511772
B11=1.3662655
B12=1.42544071
B13=1.36647692
B14=1.08627053
B15=1.08396259
B16=1.08511772
B17=1.08306213
B18=1.08425321
B19=1.08396259
B20=1.08425321
B21=1.08306213
B22=1.34056168
A1=120.57949205
A2=119.08374111
A3=118.42574055
A4=120.6786695
A5=123.28321595
A6=92.26206256
A7=120.209789
A8=123.28321595
A9=118.67043682
A10=120.57949205
A11=120.44414774
A12=120.78820905
A13=119.8951055
A14=120.21604672
A15=120.75007113
A16=117.22493602
A17=120.02997496
A18=120.21604672
A19=119.18181599
A20=122.09639448
A21=122.94556171
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=0.
D9=180.
D10=0.
D11=0.
D12=0.
D13=180.
D14=180.
D15=180.
D16=180.
D17=180.
D18=180.
D19=180.
D20=180.