%nprocshared=16
%mem=59GB
%chk=13l_TON_13l_13l.chk
# opt B3LYP/6-31g(d,p) geom=connectivity

13l_TON_13l_13l

0 1
C -0.023800 -0.039000 -0.000100
C 1.387200 -0.039000 -0.000100
C -0.848300 1.092600 -0.000100
C 2.162800 1.148700 0.000000
C -0.072600 2.280300 -0.000100
C 1.338400 2.280300 0.000100
C 0.754900 -2.078100 -0.000300
C 0.559600 4.319400 -0.000200
O 1.735600 3.594800 0.000100
O -0.421000 -1.353500 -0.000200
N -0.520700 3.589500 -0.000200
N 1.835300 -1.348200 -0.000200
C -2.147276 1.144499 -0.000100
C -2.987220 2.213346 -0.000461
C -4.326024 1.705182 0.000846
C -4.245328 0.348146 0.000194
N -2.913234 0.000642 0.000077
H -2.560504 -0.928669 -0.000473
H -5.182664 -0.552624 0.000740
O -2.635981 3.465046 -0.000377
C -1.209162 3.560374 -0.000419
H -0.920506 4.590709 -0.000514
H -0.819610 3.080950 0.873313
H -0.819652 3.080800 -0.873987
O -5.419368 2.408545 0.001977
C -5.091447 3.800439 0.002319
H -5.991568 4.378966 0.003085
H -4.518166 4.031629 0.875763
H -4.519218 4.032306 -0.871536
C 3.461776 1.096801 0.000000
C 4.301720 0.027954 -0.000361
C 5.640524 0.536118 0.000946
C 5.559828 1.893154 0.000294
N 4.227734 2.240658 0.000177
H 3.875004 3.169969 -0.000373
H 6.497164 2.793924 0.000840
O 3.950481 -1.223746 -0.000277
C 2.523662 -1.319074 -0.000319
H 2.235006 -2.349409 -0.000414
H 2.134110 -0.839650 0.873413
H 2.134152 -0.839500 -0.873887
O 6.733868 -0.167245 0.002077
C 6.405947 -1.559139 0.002419
H 7.306068 -2.137666 0.003185
H 5.832666 -1.790329 0.875863
H 5.833718 -1.791006 -0.871436
C 0.630802 -3.372176 -0.000400
C -0.483126 -4.151344 -0.000829
C -0.050245 -5.516350 0.000377
C 1.309179 -5.511289 -0.000265
N 1.730267 -4.200595 -0.000279
H 2.677766 -3.900121 -0.000798
H 2.156398 -6.497295 0.000212
O -1.713342 -3.731001 -0.000721
C -1.729131 -2.301088 -0.000755
H -2.741807 -1.955548 -0.000831
H -1.228759 -1.938821 0.872970
H -1.228641 -1.938861 -0.874330
O -0.813354 -6.568863 0.001422
C -2.184845 -6.164001 0.001732
H -2.812562 -7.030537 0.002427
H -2.383812 -5.578791 0.875200
H -2.384478 -5.579710 -0.872100
C 0.683698 5.613476 -0.000300
C 1.797626 6.392644 -0.000729
C 1.364745 7.757650 0.000477
C 0.005321 7.752589 -0.000165
N -0.415767 6.441895 -0.000179
H -1.363266 6.141421 -0.000698
H -0.841898 8.738595 0.000312
O 3.027842 5.972301 -0.000621
C 3.043631 4.542388 -0.000655
H 4.056307 4.196848 -0.000731
H 2.543259 4.180121 0.873070
H 2.543141 4.180161 -0.874230
O 2.127854 8.810163 0.001522
C 3.499345 8.405301 0.001832
H 4.127062 9.271837 0.002527
H 3.698312 7.820091 0.875300
H 3.698978 7.821010 -0.872000

1  2 1.5 3 1.5 10 1.0
2  4 1.5 12 1.0
3  5 1.5 13 1.0
4  6 1.5 30 1.0
5  6 1.5 11 1.0
6  9 1.0
7  10 1.0 12 2.0 47 1.0
8  9 1.0 11 2.0 64 1.0
9 
10 
11 
12 
13  14 2.0 17 1.0
14  15 1.0 20 1.0
15  16 2.0 25 1.0
16  17 1.0 19 1.0
17  18 1.0
18 
19 
20  21 1.0
21  22 1.0 23 1.0 24 1.0
22 
23 
24 
25  26 1.0
26  27 1.0 28 1.0 29 1.0
27 
28 
29 
30  31 2.0 34 1.0
31  32 1.0 37 1.0
32  33 2.0 42 1.0
33  34 1.0 36 1.0
34  35 1.0
35 
36 
37  38 1.0
38  39 1.0 40 1.0 41 1.0
39 
40 
41 
42  43 1.0
43  44 1.0 45 1.0 46 1.0
44 
45 
46 
47  48 2.0 51 1.0
48  49 1.0 54 1.0
49  50 2.0 59 1.0
50  51 1.0 53 1.0
51  52 1.0
52 
53 
54  55 1.0
55  56 1.0 57 1.0 58 1.0
56 
57 
58 
59  60 1.0
60  61 1.0 62 1.0 63 1.0
61 
62 
63 
64  65 2.0 68 1.0
65  66 1.0 71 1.0
66  67 2.0 76 1.0
67  68 1.0 70 1.0
68  69 1.0
69 
70 
71  72 1.0
72  73 1.0 74 1.0 75 1.0
73 
74 
75 
76  77 1.0
77  78 1.0 79 1.0 80 1.0
78 
79 
80