./iterations/neb0_image02_iter11.sci output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
#MD System 2.0
@Title neb0_image02
@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 {} {0.360026599027 0.551456777534 0.413642052902} C1 1 1
14 {} {0.336672180755 0.524821306642 0.524401473564} Si1 2 1
14 {} {0.421665626208 0.562303831713 0.409309718072} Si2 3 1
8 {} {0.34987015975 0.581580402218 0.600325903381} O1 4 1
8 {} {0.281740748349 0.522999204994 0.517321348252} O2 5 1
6 {} {0.355654640377 0.43960398039 0.559053093949} C2 6 1
6 {} {0.452894973376 0.482000520882 0.394621129582} C3 7 1
8 {} {0.434596075539 0.597267762662 0.508183430038} O3 8 1
8 {} {0.434672503426 0.613696349629 0.326147036134} O4 9 1
14 {} {0.231287621904 0.527452812665 0.558613853409} Si3 10 1
7 {} {0.211655406771 0.449498558747 0.592824623647} N1 11 1
14 {} {0.189183444676 0.441217975581 0.700183044742} Si4 12 1
14 {} {0.212154351195 0.381896419417 0.517741235963} Si5 13 1
7 {} {0.206115942248 0.403142098273 0.407360036005} N2 14 1
7 {} {0.138742534545 0.480217992745 0.720399561211} N3 15 1
1 {} {0.349997718176 0.515721906526 0.361363243991} H1 16 1
1 {} {0.344397453702 0.599786162834 0.396656065187} H2 17 1
1 {} {0.379728696435 0.599975710252 0.590757154639} H3 18 1
1 {} {0.346917819396 0.40103356053 0.509706527907} H4 19 1
1 {} {0.339914884475 0.425805468466 0.622739404564} H5 20 1
1 {} {0.39198107717 0.438386807851 0.569022310758} H6 21 1
1 {} {0.488954819688 0.491653034333 0.391494672906} H7 22 1
1 {} {0.443293479586 0.457746885005 0.331620259295} H8 23 1
1 {} {0.446726366912 0.446457551078 0.449146997021} H9 24 1
1 {} {0.465343664526 0.611831345077 0.514348715982} H10 25 1
1 {} {0.466667367426 0.616285363212 0.314947104173} H11 26 1
1 {} {0.229613783693 0.571809429419 0.638853288888} H12 27 1
1 {} {0.202460437365 0.555745836425 0.486952107105} H13 28 1
1 {} {0.18248556448 0.36810506928 0.714515856985} H14 29 1
1 {} {0.220719508058 0.47039441469 0.766293634329} H15 30 1
1 {} {0.255462665313 0.3452690399 0.523526476016} H16 31 1
1 {} {0.174595601399 0.337134152917 0.544323758837} H17 32 1
1 {} {0.233114383781 0.417666158436 0.371237715824} H18 33 1
1 {} {0.178100545791 0.426403090363 0.38510262704} H19 34 1
1 {} {0.13797177512 0.52982451887 0.735397003428} H20 35 1
1 {} {0.110713426066 0.466477064119 0.686847324721} H21 36 1
6 {} {0.630807535492 0.641152881551 0.34931885089} C4 37 1
14 {} {0.587735948406 0.578701032862 0.386769411069} Si6 38 1
14 {} {0.625135941132 0.729705574403 0.385834168246} Si7 39 1
8 {} {0.537449617866 0.614432678126 0.38124273512} O5 40 1
8 {} {0.588450188161 0.514178122738 0.31960086942} O6 41 1
6 {} {0.598758486617 0.546729434568 0.501608399335} C5 42 1
6 {} {0.643337801829 0.746723017069 0.502988809991} C6 43 1
8 {} {0.570321040008 0.744494888153 0.374288777262} O7 44 1
8 {} {0.652995534526 0.779003086324 0.315998008626} O8 45 1
14 {} {0.582087699777 0.45390364764 0.246564486253} Si8 46 1
7 {} {0.594571601727 0.375718213688 0.289640469794} N4 47 1
14 {} {0.550977037447 0.319488685517 0.31333970314} Si9 48 1
14 {} {0.649198105668 0.350382074574 0.314990561457} Si10 49 1
7 {} {0.690236455102 0.396586479173 0.263821892342} N5 50 1
7 {} {0.527019810157 0.27625645797 0.226273568004} N6 51 1
1 {} {0.664201668384 0.622860552395 0.36809894947} H22 52 1
1 {} {0.630069350921 0.641993721592 0.275692169379} H23 53 1
1 {} {0.539782316509 0.663479706836 0.376433486694} H24 54 1
1 {} {0.630876773123 0.520184445177 0.504361516297} H25 55 1
1 {} {0.572656274536 0.511208063543 0.521975400575} H26 56 1
1 {} {0.599677353504 0.587268935077 0.551211251286} H27 57 1
1 {} {0.638072958197 0.799504095068 0.521208660611} H28 58 1
1 {} {0.678933656568 0.735335328656 0.512402673103} H29 59 1
1 {} {0.624350493728 0.716191080101 0.5507801461} H30 60 1
1 {} {0.559895619005 0.79035347291 0.371434526761} H31 61 1
1 {} {0.670853418042 0.814749362434 0.341087481805} H32 62 1
1 {} {0.534449461281 0.451874475497 0.217975352904} H33 63 1
1 {} {0.611321470104 0.469888401329 0.169182587128} H34 64 1
1 {} {0.570941203113 0.268699359967 0.374368760321} H35 65 1
1 {} {0.514207170298 0.357385576432 0.35646592493} H36 66 1
1 {} {0.658443814083 0.356485206467 0.412496932597} H37 67 1
1 {} {0.652961503433 0.278973114759 0.286857851565} H38 68 1
1 {} {0.703469972852 0.437398098676 0.294165474846} H39 69 1
1 {} {0.693190533272 0.399542438679 0.196446795139} H40 70 1
1 {} {0.504895999695 0.299580712276 0.185313286343} H41 71 1
1 {} {0.544494658107 0.240855269348 0.192331901086} 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