# substrate 1 scan N as nucleophile
# Created by GaussView 6.0.16
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
76 72
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 C1    -0.1509     4.0352    -2.6683 C
2 C2    -0.1620     3.3966    -1.4277 C
3 C3    -0.9776     2.2716    -1.2230 C
4 C4    -1.7527     1.8035    -2.2952 C
5 C5    -1.7479     2.4419    -3.5313 C
6 C6    -0.9409     3.5670    -3.7215 C
7 H7     0.4790     4.9096    -2.8109 H
8 H8     0.4724     3.7551    -0.6242 H
9 H9    -2.3720     2.0695    -4.3407 H
10 H10    -0.9350     4.0770    -4.6807 H
11 C11    -1.0170     1.4723     0.0275 C
12 C12    -1.3045     2.1788     1.3071 C
13 C13    -1.6652     3.5436     1.3446 C
14 C14    -1.2193     1.4910     2.5353 C
15 C15    -1.9076     4.1967     2.5520 C
16 H16    -1.7509     4.1017     0.4188 H
17 C17    -1.4827     2.1395     3.7394 C
18 H18    -0.9469     0.4445     2.5299 H
19 C19    -1.8197     3.4951     3.7557 C
20 H20    -2.1730     5.2509     2.5506 H
21 H21    -1.4144     1.5854     4.6720 H
22 H22    -2.0127     4.0006     4.6986 H
23 Rh23     0.6784     0.0583     0.0382 Rh
24 Rh24     2.7328    -1.3402     0.0964 Rh
25 O25    -0.0010    -1.2275    -1.4781 O
26 O26     1.6773     1.1733    -1.4155 O
27 O27    -0.0830    -1.2389     1.5052 O
28 O28     1.5881     1.2106     1.5108 O
29 O29     1.8399    -2.5536    -1.3383 O
30 O30     1.8584    -2.4115     1.6452 O
31 O31     3.4993    -0.0198     1.4980 O
32 O32     3.5062    -0.1744    -1.4279 O
33 C33     0.7345    -2.2068    -1.8423 C
34 C34     2.8303     0.8187    -1.8283 C
35 C35     0.6855    -2.1234     2.0164 C
36 C36     2.7754     0.9398     1.8938 C
37 C37     0.2450    -3.0271    -3.0222 C
38 C38     3.4646     1.6974    -2.8894 C
39 C39     0.1338    -2.9180     3.1862 C
40 C40     3.3759     1.8923     2.9093 C
41 H41    -0.7980    -2.8057    -3.2554 H
42 H42     0.8619    -2.7886    -3.8962 H
43 H43     0.3725    -4.0932    -2.8139 H
44 H44     2.7082     2.3009    -3.3945 H
45 H45     4.1892     2.3659    -2.4095 H
46 H46     4.0086     1.0796    -3.6085 H
47 H47     0.0119    -3.9655     2.8900 H
48 H48     0.8547    -2.8949     4.0091 H
49 H49    -0.8257    -2.5183     3.5180 H
50 H50     4.1969     1.4105     3.4438 H
51 H51     3.7680     2.7715     2.3842 H
52 H52     2.6078     2.2342     3.6073 H
53 C53    -3.8233     1.5784    -0.1260 C
54 H54    -4.7720     1.1813    -0.5064 H
55 H55    -3.8744     1.6928     0.9536 H
56 H56    -3.6153     2.5375    -0.5993 H
57 C57    -2.5217     0.5608    -1.9493 C
58 H58    -3.4888     0.4793    -2.4591 H
59 H59    -1.9251    -0.3284    -2.1526 H
60 N60    -2.7217     0.6325    -0.4698 N
61 C61    -3.0089    -0.6316     0.2208 C
62 O62    -3.2339    -0.6458     1.4057 O
63 O63    -3.0812    -1.6367    -0.6401 O
64 C64    -3.5437    -2.9898    -0.2166 C
65 C65    -2.5563    -3.5840     0.7855 C
66 H66    -2.5608    -3.0253     1.7216 H
67 H67    -2.8362    -4.6235     0.9906 H
68 H68    -1.5432    -3.5695     0.3749 H
69 C69    -4.9652    -2.8866     0.3439 C
70 H70    -5.3458    -3.8947     0.5412 H
71 H71    -4.9896    -2.3200     1.2762 H
72 H72    -5.6332    -2.4111    -0.3830 H
73 C73    -3.5330    -3.7644    -1.5347 C
74 H74    -2.5226    -3.8090    -1.9503 H
75 H75    -3.8824    -4.7879    -1.3638 H
76 H76    -4.1930    -3.2926    -2.2701 H
@<TRIPOS>BOND
1 1 2 Ar
2 1 6 Ar
3 1 7 1
4 2 3 Ar
5 2 8 1
6 3 4 Ar
7 3 11 1
8 4 5 Ar
9 4 57 1
10 5 6 Ar
11 5 9 1
12 6 10 1
13 11 12 1
14 12 13 Ar
15 12 14 Ar
16 13 15 Ar
17 13 16 1
18 14 17 Ar
19 14 18 1
20 15 19 Ar
21 15 20 1
22 17 19 Ar
23 17 21 1
24 19 22 1
25 23 24 1
26 25 33 2
27 26 34 2
28 27 35 2
29 28 36 2
30 29 33 2
31 30 35 2
32 31 36 2
33 32 34 2
34 33 37 1
35 34 38 1
36 35 39 1
37 36 40 1
38 37 41 1
39 37 42 1
40 37 43 1
41 38 44 1
42 38 45 1
43 38 46 1
44 39 47 1
45 39 48 1
46 39 49 1
47 40 50 1
48 40 51 1
49 40 52 1
50 53 54 1
51 53 55 1
52 53 56 1
53 53 60 1
54 57 58 1
55 57 59 1
56 57 60 1
57 60 61 1
58 61 62 2
59 61 63 Ar
60 63 64 1
61 64 65 1
62 64 69 1
63 64 73 1
64 65 66 1
65 65 67 1
66 65 68 1
67 69 70 1
68 69 71 1
69 69 72 1
70 73 74 1
71 73 75 1
72 73 76 1
# N attacks TSS IRC reverse opt
# Created by GaussView 6.0.16
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
76 73
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 C1    -0.6435     4.7309    -0.0881 C
2 C2    -0.5287     3.5196     0.5895 C
3 C3    -1.0502     2.3274     0.0448 C
4 C4    -1.7544     2.3812    -1.1818 C
5 C5    -1.8621     3.6125    -1.8370 C
6 C6    -1.3039     4.7801    -1.3151 C
7 H7    -0.2170     5.6313     0.3459 H
8 H8     0.0072     3.4762     1.5330 H
9 H9    -2.4094     3.6531    -2.7763 H
10 H10    -1.3998     5.7187    -1.8538 H
11 C11    -0.7289     1.0868     0.7733 C
12 C12    -1.4445     0.8215     1.9948 C
13 C13    -2.6276     1.5480     2.3163 C
14 C14    -1.0254    -0.1929     2.8991 C
15 C15    -3.3506     1.2700     3.4665 C
16 H16    -2.9725     2.3171     1.6358 H
17 C17    -1.7447    -0.4515     4.0587 C
18 H18    -0.1332    -0.7559     2.6725 H
19 C19    -2.9074     0.2724     4.3430 C
20 H20    -4.2594     1.8231     3.6847 H
21 H21    -1.4061    -1.2236     4.7437 H
22 H22    -3.4726     0.0570     5.2462 H
23 Rh23     0.9550     0.1058     0.1551 Rh
24 Rh24     3.1222    -0.9157    -0.4995 Rh
25 O25     0.3111    -0.3575    -1.7664 O
26 O26     1.7514     1.8924    -0.5535 O
27 O27     0.3882    -1.8103     0.7882 O
28 O28     1.8419     0.4602     2.0113 O
29 O29     2.2752    -1.3421    -2.3414 O
30 O30     2.4078    -2.7089     0.2617 O
31 O31     3.8428    -0.4159     1.3834 O
32 O32     3.7030     0.9384    -1.2187 O
33 C33     1.0935    -0.9641    -2.5780 C
34 C34     2.9143     1.9173    -1.0821 C
35 C35     1.2347    -2.7710     0.7224 C
36 C36     3.0683     0.1459     2.2067 C
37 C37     0.5356    -1.2235    -3.9621 C
38 C38     3.3980     3.2685    -1.5692 C
39 C39     0.7537    -4.1172     1.2257 C
40 C40     3.6329     0.5171     3.5631 C
41 H41    -0.5019    -1.5608    -3.8939 H
42 H42     0.5464    -0.2874    -4.5324 H
43 H43     1.1457    -1.9629    -4.4837 H
44 H44     2.5660     3.9691    -1.6570 H
45 H45     4.1263     3.6644    -0.8519 H
46 H46     3.9080     3.1541    -2.5293 H
47 H47     0.1610    -4.5998     0.4402 H
48 H48     1.6055    -4.7569     1.4634 H
49 H49     0.1100    -3.9925     2.1000 H
50 H50     4.5587    -0.0292     3.7514 H
51 H51     3.8453     1.5925     3.5789 H
52 H52     2.9000     0.3123     4.3481 H
53 C53    -4.7250     1.9701    -1.0211 C
54 H54    -4.9973     2.2897    -2.0385 H
55 H55    -5.6143     1.6020    -0.5125 H
56 H56    -4.3298     2.8409    -0.4887 H
57 C57    -2.4699     1.1680    -1.7505 C
58 H58    -2.6690     1.3479    -2.8188 H
59 H59    -1.8398     0.2847    -1.6763 H
60 N60    -3.7399     0.8972    -1.0590 N
61 C61    -4.1888    -0.3781    -0.7821 C
62 O62    -5.2768    -0.6144    -0.2738 O
63 O63    -3.2781    -1.3109    -1.1409 O
64 C64    -3.4956    -2.7356    -0.8478 C
65 C65    -3.5594    -2.9485     0.6684 C
66 H66    -4.4277    -2.4428     1.0945 H
67 H67    -3.6340    -4.0201     0.8877 H
68 H68    -2.6496    -2.5628     1.1409 H
69 C69    -4.7514    -3.2444    -1.5652 C
70 H70    -4.8203    -4.3325    -1.4521 H
71 H71    -5.6527    -2.7863    -1.1569 H
72 H72    -4.6936    -3.0190    -2.6362 H
73 C73    -2.2388    -3.3845    -1.4345 C
74 H74    -1.3434    -2.9501    -0.9813 H
75 H75    -2.2508    -4.4638    -1.2461 H
76 H76    -2.1932    -3.2266    -2.5177 H
@<TRIPOS>BOND
1 1 2 Ar
2 1 6 Ar
3 1 7 1
4 2 3 Ar
5 2 8 1
6 3 4 Ar
7 3 11 1
8 4 5 Ar
9 4 57 1
10 5 6 Ar
11 5 9 1
12 6 10 1
13 11 12 Ar
14 11 23 1
15 12 13 Ar
16 12 14 Ar
17 13 15 Ar
18 13 16 1
19 14 17 Ar
20 14 18 1
21 15 19 Ar
22 15 20 1
23 17 19 Ar
24 17 21 1
25 19 22 1
26 23 24 1
27 25 33 2
28 26 34 2
29 27 35 2
30 28 36 2
31 29 33 2
32 30 35 2
33 31 36 2
34 32 34 2
35 33 37 1
36 34 38 1
37 35 39 1
38 36 40 1
39 37 41 1
40 37 42 1
41 37 43 1
42 38 44 1
43 38 45 1
44 38 46 1
45 39 47 1
46 39 48 1
47 39 49 1
48 40 50 1
49 40 51 1
50 40 52 1
51 53 54 1
52 53 55 1
53 53 56 1
54 53 60 1
55 57 58 1
56 57 59 1
57 57 60 1
58 60 61 Ar
59 61 62 2
60 61 63 1
61 63 64 1
62 64 65 1
63 64 69 1
64 64 73 1
65 65 66 1
66 65 67 1
67 65 68 1
68 69 70 1
69 69 71 1
70 69 72 1
71 73 74 1
72 73 75 1
73 73 76 1
# substrate 1 scan N as nucleophile IRC reverse
# Created by GaussView 6.0.16
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
76 73
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 C1     2.9709    -0.7489     3.5434 C
2 C2     2.8371    -0.0846     2.3199 C
3 C3     3.8876    -0.1525     1.4098 C
4 C4     5.0469    -0.8719     1.7035 C
5 C5     5.1843    -1.5312     2.9217 C
6 C6     4.1359    -1.4625     3.8449 C
7 H7     2.1629    -0.7063     4.2692 H
8 H8     1.9277     0.4597     2.0823 H
9 H9     6.0876    -2.0897     3.1557 H
10 H10     4.2279    -1.9662     4.8036 H
11 C11     3.9902     0.4633     0.0166 C
12 C12     3.5763     1.9413     0.0042 C
13 C13     4.5164     2.9176     0.3567 C
14 C14     2.2569     2.3411    -0.2533 C
15 C15     4.1553     4.2628     0.4419 C
16 H16     5.5349     2.6059     0.5623 H
17 C17     1.8952     3.6876    -0.1624 C
18 H18     1.5041     1.6153    -0.5395 H
19 C19     2.8411     4.6548     0.1832 C
20 H20     4.9029     5.0040     0.7131 H
21 H21     0.8697     3.9803    -0.3756 H
22 H22     2.5572     5.7022     0.2461 H
23 Rh23    -1.5520    -0.5884    -0.3671 Rh
24 Rh24    -3.6110     0.5571     0.0448 Rh
25 O25    -2.5339    -1.7037    -1.8022 O
26 O26    -2.1028    -1.9672     1.0695 O
27 O27    -1.1063     0.8591    -1.7700 O
28 O28    -0.6836     0.5995     1.0909 O
29 O29    -4.4866    -0.6223    -1.4054 O
30 O30    -3.0649     1.9355    -1.3910 O
31 O31    -2.6377     1.6851     1.4697 O
32 O32    -4.0520    -0.8772     1.4628 O
33 C33    -3.7710    -1.4821    -2.0115 C
34 C34    -3.2191    -1.8183     1.6644 C
35 C35    -1.9444     1.7962    -1.9784 C
36 C36    -1.4005     1.4754     1.6795 C
37 C37    -4.4381    -2.2946    -3.0979 C
38 C38    -3.6043    -2.8695     2.6802 C
39 C39    -1.5782     2.8133    -3.0345 C
40 C40    -0.7104     2.3364     2.7118 C
41 H41    -5.5198    -2.3093    -2.9533 H
42 H42    -4.2203    -1.8342    -4.0688 H
43 H43    -4.0364    -3.3106    -3.1097 H
44 H44    -2.7128    -3.3457     3.0927 H
45 H45    -4.2072    -2.4236     3.4744 H
46 H46    -4.2097    -3.6367     2.1832 H
47 H47    -0.5110     3.0424    -2.9777 H
48 H48    -1.7744     2.3842    -4.0240 H
49 H49    -2.1759     3.7189    -2.9180 H
50 H50    -1.4050     3.0652     3.1315 H
51 H51    -0.3135     1.7008     3.5103 H
52 H52     0.1387     2.8479     2.2466 H
53 C53     5.9095     0.4092    -1.6266 C
54 H54     7.0007     0.5156    -1.6162 H
55 H55     5.6593    -0.4619    -2.2589 H
56 H56     5.4804     1.2996    -2.0932 H
57 C57     5.9804    -0.8134     0.5245 C
58 H58     7.0261    -0.6118     0.7968 H
59 H59     5.9680    -1.7720    -0.0313 H
60 N60     5.4388     0.2984    -0.2588 N
61 C61     3.1884    -0.3553    -1.0425 C
62 O62     2.8507     0.0909    -2.1199 O
63 O63     3.0349    -1.6336    -0.6508 O
64 C64     2.3104    -2.6204    -1.4728 C
65 C65     0.8615    -2.1547    -1.6625 C
66 H66     0.8082    -1.2399    -2.2540 H
67 H67     0.2716    -2.9323    -2.1578 H
68 H68     0.4149    -1.9831    -0.6682 H
69 C69     3.0256    -2.8379    -2.8111 C
70 H70     2.5430    -3.6598    -3.3523 H
71 H71     2.9924    -1.9403    -3.4297 H
72 H72     4.0722    -3.1139    -2.6403 H
73 C73     2.3670    -3.8840    -0.6109 C
74 H74     1.8971    -3.7087     0.3620 H
75 H75     1.8401    -4.7034    -1.1114 H
76 H76     3.4043    -4.1900    -0.4412 H
@<TRIPOS>BOND
1 1 2 Ar
2 1 6 Ar
3 1 7 1
4 2 3 Ar
5 2 8 1
6 3 4 Ar
7 3 11 1
8 4 5 Ar
9 4 57 1
10 5 6 Ar
11 5 9 1
12 6 10 1
13 11 12 1
14 11 60 1
15 11 61 1
16 12 13 Ar
17 12 14 Ar
18 13 15 Ar
19 13 16 1
20 14 17 Ar
21 14 18 1
22 15 19 Ar
23 15 20 1
24 17 19 Ar
25 17 21 1
26 19 22 1
27 23 24 1
28 25 33 2
29 26 34 2
30 27 35 2
31 28 36 2
32 29 33 2
33 30 35 2
34 31 36 2
35 32 34 2
36 33 37 1
37 34 38 1
38 35 39 1
39 36 40 1
40 37 41 1
41 37 42 1
42 37 43 1
43 38 44 1
44 38 45 1
45 38 46 1
46 39 47 1
47 39 48 1
48 39 49 1
49 40 50 1
50 40 51 1
51 40 52 1
52 53 54 1
53 53 55 1
54 53 56 1
55 53 60 1
56 57 58 1
57 57 59 1
58 57 60 1
59 61 62 2
60 61 63 1
61 63 64 1
62 64 65 1
63 64 69 1
64 64 73 1
65 65 66 1
66 65 67 1
67 65 68 1
68 69 70 1
69 69 71 1
70 69 72 1
71 73 74 1
72 73 75 1
73 73 76 1
# substrate 1 scan N as nucleophile Stevens rearrangement TSS IRC forward opt
# Created by GaussView 6.0.16
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
46 48
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 C1     0.1065     3.1088    -1.8177 C
2 C2     0.4559     1.7921    -1.5022 C
3 C3     0.2288     1.3337    -0.2090 C
4 C4    -0.3281     2.1693     0.7603 C
5 C5    -0.6747     3.4807     0.4512 C
6 C6    -0.4545     3.9468    -0.8491 C
7 H7     0.2819     3.4861    -2.8216 H
8 H8     0.9097     1.1470    -2.2495 H
9 H9    -1.1046     4.1369     1.2043 H
10 H10    -0.7137     4.9706    -1.1057 H
11 C11     0.5117    -0.0440     0.3853 C
12 C12     1.9077    -0.5551     0.0101 C
13 C13     2.1302    -1.3161    -1.1458 C
14 C14     3.0120    -0.1668     0.7784 C
15 C15     3.4244    -1.6811    -1.5193 C
16 H16     1.2924    -1.6470    -1.7501 H
17 C17     4.3051    -0.5379     0.4096 C
18 H18     2.8413     0.4305     1.6678 H
19 C19     4.5175    -1.2965    -0.7422 C
20 H20     3.5748    -2.2759    -2.4166 H
21 H21     5.1480    -0.2296     1.0231 H
22 H22     5.5244    -1.5866    -1.0310 H
23 C23     0.2393    -0.8572     2.7589 C
24 H24    -0.7699    -1.3071     2.7455 H
25 H25     0.9644    -1.6408     2.5242 H
26 H26     0.4348    -0.5001     3.7767 H
27 C27    -0.4669     1.4089     2.0517 C
28 H28    -0.1321     1.9734     2.9333 H
29 H29    -1.5222     1.1232     2.2282 H
30 N30     0.4018     0.2496     1.8349 N
31 C31    -0.5970    -1.0803     0.0105 C
32 O32    -0.4206    -2.2813    -0.0104 O
33 O33    -1.7846    -0.4699    -0.1536 O
34 C34    -3.0228    -1.2256    -0.4394 C
35 C35    -2.8766    -1.9698    -1.7707 C
36 H36    -2.1230    -2.7562    -1.7046 H
37 H37    -3.8356    -2.4255    -2.0418 H
38 H38    -2.5957    -1.2718    -2.5669 H
39 C39    -3.3511    -2.1700     0.7218 C
40 H40    -4.3339    -2.6252     0.5529 H
41 H41    -2.6084    -2.9639     0.8123 H
42 H42    -3.3944    -1.6149     1.6654 H
43 C43    -4.0695    -0.1143    -0.5501 C
44 H44    -3.8015     0.5899    -1.3438 H
45 H45    -5.0503    -0.5439    -0.7800 H
46 H46    -4.1459     0.4408     0.3904 H
@<TRIPOS>BOND
1 1 2 Ar
2 1 6 Ar
3 1 7 1
4 2 3 Ar
5 2 8 1
6 3 4 Ar
7 3 11 1
8 4 5 Ar
9 4 27 1
10 5 6 Ar
11 5 9 1
12 6 10 1
13 11 12 1
14 11 30 1
15 11 31 1
16 12 13 Ar
17 12 14 Ar
18 13 15 Ar
19 13 16 1
20 14 17 Ar
21 14 18 1
22 15 19 Ar
23 15 20 1
24 17 19 Ar
25 17 21 1
26 19 22 1
27 23 24 1
28 23 25 1
29 23 26 1
30 23 30 1
31 27 28 1
32 27 29 1
33 27 30 1
34 31 32 2
35 31 33 1
36 33 34 1
37 34 35 1
38 34 39 1
39 34 43 1
40 35 36 1
41 35 37 1
42 35 38 1
43 39 40 1
44 39 41 1
45 39 42 1
46 43 44 1
47 43 45 1
48 43 46 1
# substrate 1 scan N as nucleophile
# Created by GaussView 6.0.16
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
76 73
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 C1     2.6729    -1.0359     3.4586 C
2 C2     2.5192    -0.2026     2.3493 C
3 C3     3.5077    -0.1957     1.3454 C
4 C4     4.6080    -1.0672     1.4873 C
5 C5     4.7587    -1.8961     2.5886 C
6 C6     3.7833    -1.8771     3.5942 C
7 H7     1.9045    -1.0356     4.2283 H
8 H8     1.6305     0.4108     2.2424 H
9 H9     5.6202    -2.5555     2.6726 H
10 H10     3.8837    -2.5198     4.4639 H
11 C11     3.5349     0.5422     0.1019 C
12 C12     3.1300     1.9436    -0.0799 C
13 C13     2.9567     2.7757     1.0520 C
14 C14     2.8481     2.5168    -1.3427 C
15 C15     2.5269     4.0956     0.9304 C
16 H16     3.1768     2.3783     2.0377 H
17 C17     2.4411     3.8460    -1.4592 C
18 H18     2.9227     1.9024    -2.2316 H
19 C19     2.2712     4.6475    -0.3281 C
20 H20     2.4195     4.7058     1.8249 H
21 H21     2.2450     4.2540    -2.4485 H
22 H22     1.9498     5.6812    -0.4239 H
23 Rh23    -1.5246    -0.4624    -0.0875 Rh
24 Rh24    -3.6289     0.6284     0.2371 Rh
25 O25    -2.4328    -1.6603    -1.5090 O
26 O26    -2.0637    -1.8133     1.3806 O
27 O27    -1.0999     0.9435    -1.5328 O
28 O28    -0.7415     0.7978     1.3500 O
29 O29    -4.4244    -0.6218    -1.2012 O
30 O30    -3.0859     1.9892    -1.2147 O
31 O31    -2.7346     1.8340     1.6486 O
32 O32    -4.0602    -0.7810     1.6855 O
33 C33    -3.6686    -1.4795    -1.7591 C
34 C34    -3.2009    -1.6855     1.9389 C
35 C35    -1.9454     1.8656    -1.7686 C
36 C36    -1.4947     1.6739     1.8868 C
37 C37    -4.2826    -2.3440    -2.8372 C
38 C38    -3.5796    -2.7185     2.9763 C
39 C39    -1.5447     2.9016    -2.7928 C
40 C40    -0.8483     2.6009     2.8895 C
41 H41    -5.3669    -2.3879    -2.7198 H
42 H42    -4.0535    -1.9056    -3.8156 H
43 H43    -3.8504    -3.3470    -2.8081 H
44 H44    -2.6846    -3.1574     3.4215 H
45 H45    -4.2122    -2.2676     3.7442 H
46 H46    -4.1528    -3.5161     2.4890 H
47 H47    -0.6243     3.3919    -2.4586 H
48 H48    -1.3254     2.4072    -3.7446 H
49 H49    -2.3369     3.6393    -2.9283 H
50 H50    -1.5716     3.3249     3.2673 H
51 H51    -0.4421     2.0140     3.7199 H
52 H52    -0.0102     3.1166     2.4093 H
53 C53     5.6687     0.9123    -1.3613 C
54 H54     6.4506     0.3283    -1.8532 H
55 H55     5.1081     1.4739    -2.1020 H
56 H56     6.0996     1.5861    -0.6193 H
57 C57     5.5223    -0.9334     0.3026 C
58 H58     6.4702    -0.4353     0.5414 H
59 H59     5.7362    -1.8684    -0.2190 H
60 N60     4.7593    -0.0267    -0.6552 N
61 C61     3.7560    -0.6934    -1.5503 C
62 O62     3.4770    -0.2156    -2.6415 O
63 O63     3.5469    -1.9477    -1.1219 O
64 C64     2.3466    -2.6870    -1.5761 C
65 C65     1.0942    -1.8189    -1.4126 C
66 H66     1.1269    -0.9383    -2.0569 H
67 H67     0.2123    -2.4106    -1.6792 H
68 H68     1.0040    -1.4894    -0.3678 H
69 C69     2.5542    -3.1269    -3.0286 C
70 H70     1.7162    -3.7578    -3.3461 H
71 H71     2.6179    -2.2623    -3.6915 H
72 H72     3.4760    -3.7121    -3.1206 H
73 C73     2.3132    -3.8872    -0.6285 C
74 H74     2.2158    -3.5564     0.4098 H
75 H75     1.4616    -4.5304    -0.8739 H
76 H76     3.2306    -4.4785    -0.7210 H
@<TRIPOS>BOND
1 1 2 Ar
2 1 6 Ar
3 1 7 1
4 2 3 Ar
5 2 8 1
6 3 4 Ar
7 3 11 Ar
8 4 5 Ar
9 4 57 1
10 5 6 Ar
11 5 9 1
12 6 10 1
13 11 12 1
14 11 60 1
15 12 13 Ar
16 12 14 Ar
17 13 15 Ar
18 13 16 1
19 14 17 Ar
20 14 18 1
21 15 19 Ar
22 15 20 1
23 17 19 Ar
24 17 21 1
25 19 22 1
26 23 24 1
27 25 33 2
28 26 34 2
29 27 35 2
30 28 36 2
31 29 33 2
32 30 35 2
33 31 36 2
34 32 34 2
35 33 37 1
36 34 38 1
37 35 39 1
38 36 40 1
39 37 41 1
40 37 42 1
41 37 43 1
42 38 44 1
43 38 45 1
44 38 46 1
45 39 47 1
46 39 48 1
47 39 49 1
48 40 50 1
49 40 51 1
50 40 52 1
51 53 54 1
52 53 55 1
53 53 56 1
54 53 60 1
55 57 58 1
56 57 59 1
57 57 60 1
58 60 61 1
59 61 62 2
60 61 63 Ar
61 63 64 1
62 64 65 1
63 64 69 1
64 64 73 1
65 65 66 1
66 65 67 1
67 65 68 1
68 69 70 1
69 69 71 1
70 69 72 1
71 73 74 1
72 73 75 1
73 73 76 1
# substrate 1 scan N as nucleophile Stevens rearrangement ylide as a diradical
# Created by GaussView 6.0.16
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
46 48
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 C1    -0.7474     3.4608    -1.4433 C
2 C2     0.1103     2.3810    -1.2360 C
3 C3    -0.0673     1.5624    -0.1023 C
4 C4    -1.1116     1.8833     0.7963 C
5 C5    -1.9603     2.9570     0.5865 C
6 C6    -1.7846     3.7574    -0.5514 C
7 H7    -0.6034     4.0855    -2.3221 H
8 H8     0.9123     2.1718    -1.9378 H
9 H9    -2.7515     3.1840     1.2988 H
10 H10    -2.4443     4.6002    -0.7342 H
11 C11     0.6644     0.4032     0.3098 C
12 C12     2.0374     0.0235    -0.0449 C
13 C13     2.2846    -0.4345    -1.3564 C
14 C14     3.1528     0.1483     0.8110 C
15 C15     3.5716    -0.7462    -1.7910 C
16 H16     1.4418    -0.5543    -2.0304 H
17 C17     4.4351    -0.2007     0.3896 C
18 H18     3.0242     0.5535     1.8098 H
19 C19     4.6541    -0.6454    -0.9155 C
20 H20     3.7254    -1.0919    -2.8103 H
21 H21     5.2714    -0.0972     1.0769 H
22 H22     5.6562    -0.9051    -1.2463 H
23 C23     0.7529    -0.5742     2.7543 C
24 H24     0.0594    -1.0088     3.4794 H
25 H25     1.4595    -1.3295     2.4211 H
26 H26     1.2667     0.2832     3.1898 H
27 C27    -1.0724     0.9446     1.9716 C
28 H28    -0.7122     1.4255     2.8899 H
29 H29    -2.0090     0.4284     2.1883 H
30 N30    -0.0365    -0.1054     1.5825 N
31 C31    -0.5368    -1.2503     0.7516 C
32 O32     0.0681    -2.3095     0.7326 O
33 O33    -1.7923    -0.9926     0.3536 O
34 C34    -2.4195    -1.8192    -0.7019 C
35 C35    -1.5155    -1.8565    -1.9358 C
36 H36    -0.5724    -2.3625    -1.7172 H
37 H37    -2.0234    -2.3995    -2.7405 H
38 H38    -1.3047    -0.8406    -2.2846 H
39 C39    -2.7090    -3.2168    -0.1465 C
40 H40    -3.2700    -3.7970    -0.8881 H
41 H41    -1.7832    -3.7440     0.0892 H
42 H42    -3.3180    -3.1475     0.7616 H
43 C43    -3.7148    -1.0584    -0.9905 C
44 H44    -3.4974    -0.0418    -1.3313 H
45 H45    -4.2860    -1.5760    -1.7683 H
46 H46    -4.3362    -0.9971    -0.0908 H
@<TRIPOS>BOND
1 1 2 Ar
2 1 6 Ar
3 1 7 1
4 2 3 Ar
5 2 8 1
6 3 4 Ar
7 3 11 Ar
8 4 5 2
9 4 27 1
10 5 6 Ar
11 5 9 1
12 6 10 1
13 11 12 1
14 11 30 1
15 12 13 Ar
16 12 14 Ar
17 13 15 Ar
18 13 16 1
19 14 17 Ar
20 14 18 1
21 15 19 Ar
22 15 20 1
23 17 19 Ar
24 17 21 1
25 19 22 1
26 23 24 1
27 23 25 1
28 23 26 1
29 23 30 1
30 27 28 1
31 27 29 1
32 27 30 1
33 30 31 1
34 31 32 2
35 31 33 Ar
36 33 34 1
37 34 35 1
38 34 39 1
39 34 43 1
40 35 36 1
41 35 37 1
42 35 38 1
43 39 40 1
44 39 41 1
45 39 42 1
46 43 44 1
47 43 45 1
48 43 46 1
# N attacks TSS IRC forward opt
# Created by GaussView 6.0.16
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
76 72
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 C1    -0.1539     3.9992    -2.6442 C
2 C2    -0.2552     3.3814    -1.3965 C
3 C3    -1.0319     2.2225    -1.2615 C
4 C4    -1.6678     1.7029    -2.3975 C
5 C5    -1.5721     2.3120    -3.6428 C
6 C6    -0.8083     3.4772    -3.7654 C
7 H7     0.4408     4.9040    -2.7419 H
8 H8     0.2713     3.7858    -0.5385 H
9 H9    -2.0835     1.8931    -4.5067 H
10 H10    -0.7282     3.9763    -4.7271 H
11 C11    -1.2301     1.3895    -0.0442 C
12 C12    -1.5018     2.1330     1.2481 C
13 C13    -1.9372     3.4737     1.2422 C
14 C14    -1.3213     1.5188     2.5005 C
15 C15    -2.1760     4.1711     2.4275 C
16 H16    -2.0890     3.9857     0.2976 H
17 C17    -1.5674     2.2113     3.6854 C
18 H18    -0.9801     0.4941     2.5371 H
19 C19    -1.9922     3.5410     3.6580 C
20 H20    -2.5074     5.2058     2.3847 H
21 H21    -1.4169     1.7083     4.6376 H
22 H22    -2.1752     4.0800     4.5843 H
23 Rh23     0.6362     0.0312     0.0337 Rh
24 Rh24     2.7865    -1.1947     0.1986 Rh
25 O25     0.0161    -1.4881    -1.2973 O
26 O26     1.5036     1.0124    -1.5892 O
27 O27    -0.0014    -1.1596     1.6481 O
28 O28     1.4786     1.4202     1.3214 O
29 O29     2.0247    -2.5485    -1.1876 O
30 O30     1.9751    -2.2712     1.7777 O
31 O31     3.4150     0.2506     1.5443 O
32 O32     3.4988    -0.0497    -1.3698 O
33 C33     0.8549    -2.3922    -1.6364 C
34 C34     2.7083     0.7708    -1.9247 C
35 C35     0.8003    -2.0087     2.1638 C
36 C36     2.6510     1.2305     1.7888 C
37 C37     0.3844    -3.4069    -2.6647 C
38 C38     3.2440     1.5305    -3.1229 C
39 C39     0.2923    -2.7920     3.3610 C
40 C40     3.1790     2.3110     2.7117 C
41 H41    -0.4113    -2.9926    -3.2880 H
42 H42     1.2253    -3.7241    -3.2857 H
43 H43     0.0000    -4.2942    -2.1470 H
44 H44     2.5547     2.3227    -3.4193 H
45 H45     4.2269     1.9474    -2.8845 H
46 H46     3.3774     0.8336    -3.9581 H
47 H47     0.2514    -3.8570     3.1083 H
48 H48     0.9984    -2.6827     4.1900 H
49 H49    -0.6969    -2.4476     3.6673 H
50 H50     3.9953     1.9223     3.3237 H
51 H51     3.5605     3.1417     2.1062 H
52 H52     2.3732     2.6966     3.3412 H
53 C53    -3.8478     1.4071    -0.3348 C
54 H54    -4.7041     0.8491    -0.7251 H
55 H55    -3.9665     1.5979     0.7283 H
56 H56    -3.7301     2.3417    -0.8816 H
57 C57    -2.3629     0.4243    -2.0419 C
58 H58    -3.3163     0.2444    -2.5454 H
59 H59    -1.7081    -0.4395    -2.1688 H
60 N60    -2.6011     0.5800    -0.5482 N
61 C61    -2.8743    -0.7034     0.1879 C
62 O62    -3.0130    -0.7013     1.3796 O
63 O63    -3.0608    -1.6815    -0.6754 O
64 C64    -3.4694    -3.0485    -0.2213 C
65 C65    -2.3741    -3.6305     0.6703 C
66 H66    -2.2965    -3.0851     1.6116 H
67 H67    -2.6081    -4.6789     0.8861 H
68 H68    -1.4077    -3.5817     0.1621 H
69 C69    -4.8270    -2.9621     0.4797 C
70 H70    -5.1789    -3.9757     0.7003 H
71 H71    -4.7616    -2.4082     1.4177 H
72 H72    -5.5685    -2.4834    -0.1698 H
73 C73    -3.5798    -3.8053    -1.5445 C
74 H74    -2.6212    -3.8071    -2.0707 H
75 H75    -3.8734    -4.8421    -1.3514 H
76 H76    -4.3341    -3.3492    -2.1942 H
@<TRIPOS>BOND
1 1 2 Ar
2 1 6 Ar
3 1 7 1
4 2 3 Ar
5 2 8 1
6 3 4 Ar
7 3 11 1
8 4 5 Ar
9 4 57 1
10 5 6 Ar
11 5 9 1
12 6 10 1
13 11 12 1
14 12 13 Ar
15 12 14 Ar
16 13 15 Ar
17 13 16 1
18 14 17 Ar
19 14 18 1
20 15 19 Ar
21 15 20 1
22 17 19 Ar
23 17 21 1
24 19 22 1
25 23 24 1
26 25 33 2
27 26 34 2
28 27 35 2
29 28 36 2
30 29 33 2
31 30 35 2
32 31 36 2
33 32 34 2
34 33 37 1
35 34 38 1
36 35 39 1
37 36 40 1
38 37 41 1
39 37 42 1
40 37 43 1
41 38 44 1
42 38 45 1
43 38 46 1
44 39 47 1
45 39 48 1
46 39 49 1
47 40 50 1
48 40 51 1
49 40 52 1
50 53 54 1
51 53 55 1
52 53 56 1
53 53 60 1
54 57 58 1
55 57 59 1
56 57 60 1
57 60 61 1
58 61 62 2
59 61 63 Ar
60 63 64 1
61 64 65 1
62 64 69 1
63 64 73 1
64 65 66 1
65 65 67 1
66 65 68 1
67 69 70 1
68 69 71 1
69 69 72 1
70 73 74 1
71 73 75 1
72 73 76 1
# substrate 1 scan N as nucleophile IRC forward
# Created by GaussView 6.0.16
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
76 73
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 C1     3.1821    -0.9594     3.6322 C
2 C2     3.0468    -0.0320     2.5971 C
3 C3     3.9246    -0.0864     1.4908 C
4 C4     4.8993    -1.1150     1.4855 C
5 C5     5.0310    -2.0332     2.5093 C
6 C6     4.1625    -1.9571     3.6106 C
7 H7     2.4937    -0.9065     4.4729 H
8 H8     2.2479     0.7005     2.6260 H
9 H9     5.7969    -2.8054     2.4656 H
10 H10     4.2465    -2.6687     4.4262 H
11 C11     3.9771     0.7020     0.2981 C
12 C12     3.3886     1.9861    -0.0074 C
13 C13     3.1032     2.8705     1.0723 C
14 C14     3.0548     2.4624    -1.3039 C
15 C15     2.5286     4.1196     0.8694 C
16 H16     3.3791     2.5745     2.0790 H
17 C17     2.4989     3.7276    -1.4958 C
18 H18     3.1902     1.8252    -2.1688 H
19 C19     2.2203     4.5713    -0.4197 C
20 H20     2.3497     4.7638     1.7282 H
21 H21     2.2714     4.0486    -2.5107 H
22 H22     1.7869     5.5549    -0.5772 H
23 Rh23    -1.4553    -0.5141    -0.1913 Rh
24 Rh24    -3.5431     0.5897     0.1809 Rh
25 O25    -2.3855    -1.6636    -1.6421 O
26 O26    -1.9964    -1.8994     1.2436 O
27 O27    -1.0252     0.9260    -1.6024 O
28 O28    -0.6418     0.6891     1.2694 O
29 O29    -4.3635    -0.6128    -1.2881 O
30 O30    -2.9950     1.9855    -1.2352 O
31 O31    -2.6193     1.7414     1.6172 O
32 O32    -3.9783    -0.8538     1.5945 O
33 C33    -3.6215    -1.4615    -1.8767 C
34 C34    -3.1268    -1.7734     1.8165 C
35 C35    -1.8589     1.8684    -1.7986 C
36 C36    -1.3781     1.5588     1.8380 C
37 C37    -4.2540    -2.2860    -2.9757 C
38 C38    -3.5056    -2.8291     2.8307 C
39 C39    -1.4453     2.9420    -2.7776 C
40 C40    -0.7092     2.4487     2.8587 C
41 H41    -5.3358    -2.3367    -2.8398 H
42 H42    -4.0455    -1.8090    -3.9406 H
43 H43    -3.8201    -3.2885    -2.9938 H
44 H44    -2.6103    -3.2563     3.2869 H
45 H45    -4.1620    -2.4033     3.5925 H
46 H46    -4.0501    -3.6321     2.3197 H
47 H47    -0.5560     3.4487    -2.3871 H
48 H48    -1.1688     2.4823    -3.7315 H
49 H49    -2.2512     3.6621    -2.9260 H
50 H50    -1.4196     3.1687     3.2675 H
51 H51    -0.2987     1.8322     3.6652 H
52 H52     0.1281     2.9691     2.3819 H
53 C53     5.8445     0.8404    -1.4414 C
54 H54     6.5018     0.2037    -2.0387 H
55 H55     5.2723     1.4971    -2.0881 H
56 H56     6.4149     1.4278    -0.7227 H
57 C57     5.7317    -0.9744     0.2454 C
58 H58     6.6807    -0.4594     0.4363 H
59 H59     5.9323    -1.8959    -0.3032 H
60 N60     4.9161    -0.0324    -0.6537 N
61 C61     3.9893    -0.7880    -1.5923 C
62 O62     3.6787    -0.3178    -2.6622 O
63 O63     3.6250    -1.9252    -1.0352 O
64 C64     2.4070    -2.6632    -1.4997 C
65 C65     1.2041    -1.7203    -1.4417 C
66 H66     1.2873    -0.9018    -2.1589 H
67 H67     0.2979    -2.2893    -1.6768 H
68 H68     1.1177    -1.2945    -0.4324 H
69 C69     2.6589    -3.2139    -2.9041 C
70 H70     1.8141    -3.8459    -3.1989 H
71 H71     2.7637    -2.4091    -3.6340 H
72 H72     3.5646    -3.8301    -2.9183 H
73 C73     2.2937    -3.7813    -0.4645 C
74 H74     2.1914    -3.3672     0.5426 H
75 H75     1.4137    -4.3949    -0.6835 H
76 H76     3.1792    -4.4250    -0.4878 H
@<TRIPOS>BOND
1 1 2 Ar
2 1 6 Ar
3 1 7 1
4 2 3 Ar
5 2 8 1
6 3 4 Ar
7 3 11 Ar
8 4 5 2
9 4 57 1
10 5 6 Ar
11 5 9 1
12 6 10 1
13 11 12 Ar
14 11 60 1
15 12 13 Ar
16 12 14 Ar
17 13 15 Ar
18 13 16 1
19 14 17 Ar
20 14 18 1
21 15 19 Ar
22 15 20 1
23 17 19 Ar
24 17 21 1
25 19 22 1
26 23 24 1
27 25 33 2
28 26 34 2
29 27 35 2
30 28 36 2
31 29 33 2
32 30 35 2
33 31 36 2
34 32 34 2
35 33 37 1
36 34 38 1
37 35 39 1
38 36 40 1
39 37 41 1
40 37 42 1
41 37 43 1
42 38 44 1
43 38 45 1
44 38 46 1
45 39 47 1
46 39 48 1
47 39 49 1
48 40 50 1
49 40 51 1
50 40 52 1
51 53 54 1
52 53 55 1
53 53 56 1
54 53 60 1
55 57 58 1
56 57 59 1
57 57 60 1
58 60 61 1
59 61 62 2
60 61 63 Ar
61 63 64 1
62 64 65 1
63 64 69 1
64 64 73 1
65 65 66 1
66 65 67 1
67 65 68 1
68 69 70 1
69 69 71 1
70 69 72 1
71 73 74 1
72 73 75 1
73 73 76 1
# substrate 1 scan N as nucleophile Stevens rearrangement TSS opt
# Created by GaussView 6.0.16
#

#
#

@<TRIPOS>MOLECULE
Molecule Name
46 48
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 C1    -1.8151     3.2782    -1.3409 C
2 C2    -0.6122     2.6745    -0.9721 C
3 C3    -0.5953     1.7178     0.0705 C
4 C4    -1.8304     1.4445     0.7112 C
5 C5    -3.0203     2.0428     0.3437 C
6 C6    -3.0247     2.9695    -0.7107 C
7 H7    -1.8050     4.0089    -2.1470 H
8 H8     0.3080     2.9566    -1.4725 H
9 H9    -3.9438     1.8026     0.8682 H
10 H10    -3.9504     3.4427    -1.0235 H
11 C11     0.4904     1.0034     0.6631 C
12 C12     1.8188     0.7535     0.1116 C
13 C13     2.0212     0.7895    -1.2916 C
14 C14     2.9752     0.5318     0.8995 C
15 C15     3.2804     0.6193    -1.8606 C
16 H16     1.1647     0.9419    -1.9407 H
17 C17     4.2276     0.3266     0.3267 C
18 H18     2.9045     0.5639     1.9811 H
19 C19     4.3970     0.3737    -1.0586 C
20 H20     3.3850     0.6569    -2.9429 H
21 H21     5.0853     0.1570     0.9737 H
22 H22     5.3788     0.2317    -1.5019 H
23 C23     0.5368    -0.1620     2.9640 C
24 H24    -0.1057    -0.7510     3.6259 H
25 H25     1.4767    -0.6827     2.8128 H
26 H26     0.6994     0.8387     3.3625 H
27 C27    -1.5717     0.5365     1.8738 C
28 H28    -1.5277     1.0859     2.8218 H
29 H29    -2.2521    -0.3090     1.9880 H
30 N30    -0.1525     0.0004     1.6425 N
31 C31    -0.1379    -1.3343     0.9210 C
32 O32     0.7720    -2.1093     1.0879 O
33 O33    -1.1869    -1.4225     0.1239 O
34 C34    -1.3048    -2.5177    -0.8872 C
35 C35    -0.1025    -2.4731    -1.8307 C
36 H36     0.8270    -2.7110    -1.3105 H
37 H37    -0.2521    -3.2067    -2.6307 H
38 H38    -0.0065    -1.4831    -2.2859 H
39 C39    -1.4365    -3.8565    -0.1589 C
40 H40    -1.6423    -4.6458    -0.8902 H
41 H41    -0.5201    -4.1105     0.3771 H
42 H42    -2.2706    -3.8283     0.5507 H
43 C43    -2.5973    -2.1427    -1.6114 C
44 H44    -2.5138    -1.1488    -2.0601 H
45 H45    -2.8004    -2.8711    -2.4032 H
46 H46    -3.4451    -2.1392    -0.9188 H
@<TRIPOS>BOND
1 1 2 Ar
2 1 6 Ar
3 1 7 1
4 2 3 Ar
5 2 8 1
6 3 4 Ar
7 3 11 Ar
8 4 5 2
9 4 27 1
10 5 6 Ar
11 5 9 1
12 6 10 1
13 11 12 1
14 11 30 1
15 12 13 Ar
16 12 14 Ar
17 13 15 Ar
18 13 16 1
19 14 17 Ar
20 14 18 1
21 15 19 Ar
22 15 20 1
23 17 19 Ar
24 17 21 1
25 19 22 1
26 23 24 1
27 23 25 1
28 23 26 1
29 23 30 1
30 27 28 1
31 27 29 1
32 27 30 1
33 30 31 1
34 31 32 2
35 31 33 Ar
36 33 34 1
37 34 35 1
38 34 39 1
39 34 43 1
40 35 36 1
41 35 37 1
42 35 38 1
43 39 40 1
44 39 41 1
45 39 42 1
46 43 44 1
47 43 45 1
48 43 46 1