./iterations/neb0_image03_iter6.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_image03
@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 {} {0.361894522795 0.556255135884 0.413245384904} C1 1 1
14 {} {0.338566329763 0.52960787978 0.523935654182} Si1 2 1
14 {} {0.423602754562 0.567043244098 0.408825225325} Si2 3 1
8 {} {0.351743203745 0.586359692218 0.599974548833} O1 4 1
8 {} {0.283650354345 0.527794021352 0.516983940504} O2 5 1
6 {} {0.357539277987 0.444387447231 0.558659351} C2 6 1
6 {} {0.454777705652 0.486767540236 0.394193732518} C3 7 1
8 {} {0.436454393389 0.602087906962 0.507782836156} O3 8 1
8 {} {0.436503298001 0.618548532278 0.325703448992} O4 9 1
14 {} {0.233165415106 0.53229741551 0.558273583832} Si3 10 1
7 {} {0.213511130924 0.454264289068 0.592408831162} N1 11 1
14 {} {0.191046335353 0.445971912854 0.69981636234} Si4 12 1
14 {} {0.214068149946 0.386582688211 0.517330403525} Si5 13 1
7 {} {0.208007737981 0.407932534826 0.406994410564} N2 14 1
7 {} {0.140619407783 0.485020838822 0.719945226273} N3 15 1
1 {} {0.351871546088 0.520505084379 0.360962290089} H1 16 1
1 {} {0.346259003781 0.604594378042 0.396262217155} H2 17 1
1 {} {0.381602356537 0.604768512937 0.590349462358} H3 18 1
1 {} {0.348811789549 0.405812629066 0.509316867694} H4 19 1
1 {} {0.341816134516 0.430592824065 0.622363775509} H5 20 1
1 {} {0.393863199601 0.443177711644 0.568624362013} H6 21 1
1 {} {0.490792184629 0.496462653067 0.391047261079} H7 22 1
1 {} {0.445170378823 0.462552305462 0.331194054252} H8 23 1
1 {} {0.44861777349 0.451256069038 0.448706616661} H9 24 1
1 {} {0.467219800223 0.616603252829 0.513927213841} H10 25 1
1 {} {0.468498135564 0.621049365993 0.314456051606} H11 26 1
1 {} {0.231470253235 0.576567648358 0.638503048618} H12 27 1
1 {} {0.204327451771 0.560500668537 0.486584197225} H13 28 1
1 {} {0.184339046795 0.372873821955 0.714129355432} H14 29 1
1 {} {0.222596353311 0.475164993653 0.765884536187} H15 30 1
1 {} {0.257372636174 0.350045065126 0.523163495133} H16 31 1
1 {} {0.176487051394 0.341873750787 0.543925491099} H17 32 1
1 {} {0.234994278522 0.42240786944 0.370841437126} H18 33 1
1 {} {0.179970001063 0.43114664788 0.384704204589} H19 34 1
1 {} {0.139844312843 0.534609360454 0.7350164353} H20 35 1
1 {} {0.112575496964 0.471258973062 0.686433817005} H21 36 1
6 {} {0.628938582616 0.636417423336 0.349711355113} C4 37 1
14 {} {0.585926426316 0.573887925994 0.387161913973} Si6 38 1
14 {} {0.623301485058 0.724928777238 0.386222296998} Si7 39 1
8 {} {0.53561381381 0.609702441947 0.38170075546} O5 40 1
8 {} {0.586610807187 0.509404186491 0.319994601998} O6 41 1
6 {} {0.59688270484 0.541961627471 0.502011747837} C5 42 1
6 {} {0.641440712017 0.741954506211 0.503416320581} C6 43 1
8 {} {0.568431004748 0.739726107141 0.374673057022} O7 44 1
8 {} {0.651142538462 0.774206284929 0.31639573728} O8 45 1
14 {} {0.580202662625 0.449047038968 0.247106809066} Si8 46 1
7 {} {0.592713309809 0.370943705331 0.290100937792} N4 47 1
14 {} {0.549099923689 0.314624396954 0.313567622964} Si9 48 1
14 {} {0.647275120823 0.345596303645 0.315371073454} Si10 49 1
7 {} {0.688360680222 0.391729836275 0.264236432583} N5 50 1
7 {} {0.525099966044 0.271458018477 0.226694368133} N6 51 1
1 {} {0.662333288371 0.618084814627 0.368501512985} H22 52 1
1 {} {0.62819577671 0.637214864265 0.276071185856} H23 53 1
1 {} {0.537922346076 0.65873446575 0.37682575533} H24 54 1
1 {} {0.62900489269 0.515397665767 0.504708839935} H25 55 1
1 {} {0.570792595987 0.50641316538 0.522353236709} H26 56 1
1 {} {0.597811348457 0.582477544491 0.551628705633} H27 57 1
1 {} {0.636184497223 0.794736745454 0.521605363512} H28 58 1
1 {} {0.677034161957 0.730563248535 0.512804132737} H29 59 1
1 {} {0.622464445638 0.711407080606 0.551189056534} H30 60 1
1 {} {0.558006250576 0.785598821986 0.37181827262} H31 61 1
1 {} {0.668975044919 0.809973816404 0.341488290623} H32 62 1
1 {} {0.532572340886 0.44712691883 0.218386454449} H33 63 1
1 {} {0.60942594659 0.465108624472 0.169616916365} H34 64 1
1 {} {0.569059787823 0.263946713163 0.374787538661} H35 65 1
1 {} {0.512349016468 0.352626142282 0.356853680895} H36 66 1
1 {} {0.656556413315 0.351676719493 0.412857336349} H37 67 1
1 {} {0.651053816114 0.274184284833 0.287271530679} H38 68 1
1 {} {0.701553163022 0.432604206647 0.294544111033} H39 69 1
1 {} {0.691303271966 0.39477117632 0.196863401103} H40 70 1
1 {} {0.503029416194 0.294838984946 0.185739256743} H41 71 1
1 {} {0.542605563778 0.236117001285 0.192802884416} 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