./iterations/neb0_image06_iter40.sci output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
#MD System 2.0
@Title neb0_image06
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.367275433147 0.571237022623 0.412361573848} C1 1 1
14 {} {0.344377533318 0.544672430403 0.522970515942} Si1 2 1
14 {} {0.428841662903 0.580613800455 0.408040942355} Si2 3 1
8 {} {0.357562425541 0.60145713564 0.598752079612} O1 4 1
8 {} {0.289261113989 0.5427702939 0.515769473261} O2 5 1
6 {} {0.363349223383 0.459437535171 0.557474437805} C2 6 1
6 {} {0.457761245037 0.498476539209 0.393129509461} C3 7 1
8 {} {0.442068420282 0.615771630655 0.506827169974} O3 8 1
8 {} {0.440913710003 0.632814819064 0.325059252087} O4 9 1
14 {} {0.239096295713 0.547606647485 0.556889123469} Si3 10 1
7 {} {0.219492652441 0.469383988765 0.591095442347} N1 11 1
14 {} {0.197167580713 0.461095512725 0.698654646929} Si4 12 1
14 {} {0.220049691947 0.401657193106 0.515965712101} Si5 13 1
7 {} {0.213945642844 0.422692202715 0.405402154594} N2 14 1
7 {} {0.146672232074 0.500112152938 0.718906001819} N3 15 1
1 {} {0.357635553885 0.535446599375 0.359773327713} H1 16 1
1 {} {0.35205158004 0.619822436311 0.395043294684} H2 17 1
1 {} {0.387513372177 0.619653086399 0.588919697322} H3 18 1
1 {} {0.354732491297 0.420868825325 0.508085923121} H4 19 1
1 {} {0.347648384647 0.445558758435 0.621120511344} H5 20 1
1 {} {0.39968737235 0.458236105944 0.567485390282} H6 21 1
1 {} {0.493822771765 0.506683089901 0.390569792779} H7 22 1
1 {} {0.448040201855 0.474243192391 0.330260825943} H8 23 1
1 {} {0.450810270925 0.463282675539 0.447598302461} H9 24 1
1 {} {0.473126453208 0.628982648776 0.512917537503} H10 25 1
1 {} {0.472292692423 0.631170512863 0.30849005464} H11 26 1
1 {} {0.237454198279 0.591801341248 0.637141057995} H12 27 1
1 {} {0.210211469618 0.575648429218 0.485229167905} H13 28 1
1 {} {0.190464850412 0.388075867214 0.712893030934} H14 29 1
1 {} {0.228691521972 0.490353571385 0.76458337759} H15 30 1
1 {} {0.263299759577 0.36509927963 0.521860772568} H16 31 1
1 {} {0.182402762692 0.357198206713 0.542653725185} H17 32 1
1 {} {0.240995261017 0.437608346271 0.36965025572} H18 33 1
1 {} {0.186011861456 0.446413830504 0.383475226039} H19 34 1
1 {} {0.145907964281 0.549788398007 0.733680121441} H20 35 1
1 {} {0.118654033291 0.4863258024 0.685262537197} H21 36 1
6 {} {0.624749510224 0.621667357997 0.350788263475} C4 37 1
14 {} {0.581499412726 0.559992016899 0.388558438316} Si6 38 1
14 {} {0.618268862865 0.710120949802 0.387331428917} Si7 39 1
8 {} {0.533465207261 0.60161406391 0.383675214642} O5 40 1
8 {} {0.580329282027 0.495802586294 0.321028007204} O6 41 1
6 {} {0.591306974955 0.52706163652 0.503255213743} C5 42 1
6 {} {0.635617114535 0.72695958578 0.504883471556} C6 43 1
8 {} {0.563449067277 0.72569905379 0.37607204269} O7 44 1
8 {} {0.645361331892 0.759932694537 0.317233060418} O8 45 1
14 {} {0.574225374277 0.434566289261 0.248794647549} Si8 46 1
7 {} {0.586688963017 0.356419600177 0.29178001882} N4 47 1
14 {} {0.543086136954 0.299836146481 0.314753049869} Si9 48 1
14 {} {0.641248390788 0.330821887065 0.316709322254} Si10 49 1
7 {} {0.682214326999 0.37704303053 0.265469071527} N5 50 1
7 {} {0.51929962473 0.256643944394 0.227801540109} N6 51 1
1 {} {0.658469701409 0.604213188418 0.368292602059} H22 52 1
1 {} {0.623084311953 0.622243888947 0.277219622431} H23 53 1
1 {} {0.538491402856 0.650626404901 0.379422214821} H24 54 1
1 {} {0.623140665828 0.499947669958 0.507358757732} H25 55 1
1 {} {0.564773395195 0.4919464676 0.522504847961} H26 56 1
1 {} {0.591957019376 0.56742088296 0.553024846391} H27 57 1
1 {} {0.630227311295 0.779716675465 0.522967388573} H28 58 1
1 {} {0.67116648493 0.715480833771 0.514400213657} H29 59 1
1 {} {0.616496848502 0.696307048363 0.552366914276} H30 60 1
1 {} {0.552051588548 0.770980414403 0.372804528751} H31 61 1
1 {} {0.663204263155 0.795566736487 0.342459157566} H32 62 1
1 {} {0.526661525566 0.432236991186 0.219760930128} H33 63 1
1 {} {0.603435725779 0.450237575918 0.171153884266} H34 64 1
1 {} {0.563013610627 0.249036941563 0.376002146763} H35 65 1
1 {} {0.506224565243 0.337707255634 0.35806140535} H36 66 1
1 {} {0.650605922016 0.33677075338 0.414241109814} H37 67 1
1 {} {0.645143919431 0.259384942586 0.288533924487} H38 68 1
1 {} {0.695792680542 0.417529801712 0.295765249352} H39 69 1
1 {} {0.685305720055 0.379758405445 0.198083338091} H40 70 1
1 {} {0.496897465111 0.279563375249 0.186984753293} H41 71 1
1 {} {0.536678923972 0.221019234077 0.19401901564} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {30 20 15 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{30 0 0} {0 20 0} {0 0 15}} {{0.0333333333333 0 0} {0 0.05 0} {0 0 0.0666666666667}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
56 41 0 0
50 47 0 0
2 0 0 0
58 42 0 0
44 38 0 0
70 50 0 0
69 49 0 0
34 14 0 0
48 46 0 0
52 36 0 0
6 2 0 0
49 48 0 0
62 45 0 0
21 6 0 0
7 2 0 0
22 6 0 0
8 2 0 0
27 9 0 0
33 13 0 0
37 36 0 0
23 6 0 0
59 42 0 0
12 10 0 0
54 41 0 0
51 36 0 0
61 44 0 0
16 0 0 0
20 5 0 0
19 5 0 0
13 12 0 0
1 0 0 0
43 38 0 0
10 9 0 0
68 49 0 0
53 39 0 0
3 1 0 0
47 46 0 0
60 43 0 0
4 1 0 0
18 5 0 0
5 1 0 0
67 48 0 0
26 9 0 0
32 13 0 0
46 45 0 0
17 3 0 0
11 10 0 0
9 4 0 0
15 0 0 0
25 8 0 0
31 12 0 0
42 38 0 0
64 47 0 0
24 7 0 0
29 11 0 0
40 37 0 0
39 37 0 0
41 37 0 0
66 48 0 0
57 42 0 0
38 36 0 0
65 47 0 0
30 12 0 0
28 11 0 0
71 50 0 0
45 40 0 0
35 14 0 0
55 41 0 0
14 11 0 0
63 45 0 0
@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
0 56 41 {0 0 0} 0
1 47 50 {0 0 0} 0
2 0 2 {0 0 0} 0
3 58 42 {0 0 0} 0
4 38 44 {0 0 0} 0
5 50 70 {0 0 0} 0
6 49 69 {0 0 0} 0
7 14 34 {0 0 0} 0
8 46 48 {0 0 0} 0
9 36 52 {0 0 0} 0
10 2 6 {0 0 0} 0
11 48 49 {0 0 0} 0
12 45 62 {0 0 0} 0
13 21 6 {0 0 0} 0
14 7 2 {0 0 0} 0
15 22 6 {0 0 0} 0
16 8 2 {0 0 0} 0
17 9 27 {0 0 0} 0
18 13 33 {0 0 0} 0
19 36 37 {0 0 0} 0
20 23 6 {0 0 0} 0
21 59 42 {0 0 0} 0
22 10 12 {0 0 0} 0
23 41 54 {0 0 0} 0
24 51 36 {0 0 0} 0
25 44 61 {0 0 0} 0
26 0 16 {0 0 0} 0
27 5 20 {0 0 0} 0
28 5 19 {0 0 0} 0
29 12 13 {0 0 0} 0
30 0 1 {0 0 0} 0
31 38 43 {0 0 0} 0
32 10 9 {0 0 0} 0
33 49 68 {0 0 0} 0
34 39 53 {0 0 0} 0
35 3 1 {0 0 0} 0
36 46 47 {0 0 0} 0
37 43 60 {0 0 0} 0
38 4 1 {0 0 0} 0
39 18 5 {0 0 0} 0
40 1 5 {0 0 0} 0
41 48 67 {0 0 0} 0
42 9 26 {0 0 0} 0
43 13 32 {0 0 0} 0
44 45 46 {0 0 0} 0
45 3 17 {0 0 0} 0
46 10 11 {0 0 0} 0
47 4 9 {0 0 0} 0
48 15 0 {0 0 0} 0
49 8 25 {0 0 0} 0
50 12 31 {0 0 0} 0
51 38 42 {0 0 0} 0
52 64 47 {0 0 0} 0
53 7 24 {0 0 0} 0
54 11 29 {0 0 0} 0
55 40 37 {0 0 0} 0
56 39 37 {0 0 0} 0
57 37 41 {0 0 0} 0
58 66 48 {0 0 0} 0
59 42 57 {0 0 0} 0
60 38 36 {0 0 0} 0
61 65 47 {0 0 0} 0
62 30 12 {0 0 0} 0
63 28 11 {0 0 0} 0
64 50 71 {0 0 0} 0
65 45 40 {0 0 0} 0
66 14 35 {0 0 0} 0
67 55 41 {0 0 0} 0
68 11 14 {0 0 0} 0
69 63 45 {0 0 0} 0
@end
@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end