./iterations/neb0_image05_iter42.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_image05
@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 {} {0.365483200746 0.566211300879 0.412636135228} C1 1 1
14 {} {0.342306611895 0.539675038601 0.523334385751} Si1 2 1
14 {} {0.42699519548 0.576198255124 0.408452913122} Si2 3 1
8 {} {0.355745997941 0.596332363166 0.599395400813} O1 4 1
8 {} {0.287542685325 0.5382243535 0.51594433816} O2 5 1
6 {} {0.361354594412 0.454346977063 0.557904544786} C2 6 1
6 {} {0.456956879402 0.494778988011 0.393538736658} C3 7 1
8 {} {0.440163753207 0.611412434058 0.507197407745} O3 8 1
8 {} {0.439436604914 0.627935748781 0.325260975136} O4 9 1
14 {} {0.237042113798 0.54250307835 0.557382746473} Si3 10 1
7 {} {0.217631034907 0.464418276729 0.591444126653} N1 11 1
14 {} {0.195177174653 0.456068970321 0.698865917105} Si4 12 1
14 {} {0.218084375593 0.396722735823 0.516308002337} Si5 13 1
7 {} {0.212017258736 0.417798836305 0.405892376167} N2 14 1
7 {} {0.144738160179 0.495000439379 0.719228366846} N3 15 1
1 {} {0.355748212403 0.530375370459 0.360200425293} H1 16 1
1 {} {0.350153838578 0.614715629722 0.3954515498} H2 17 1
1 {} {0.385639144873 0.614667101113 0.589397570733} H3 18 1
1 {} {0.352720101217 0.415783382561 0.508476903495} H4 19 1
1 {} {0.345642747183 0.440494223799 0.621564638311} H5 20 1
1 {} {0.397671229844 0.453214642415 0.567900189332} H6 21 1
1 {} {0.492990825372 0.503692407715 0.390820909041} H7 22 1
1 {} {0.447299097591 0.470453354926 0.330607281378} H8 23 1
1 {} {0.450276782734 0.459517420012 0.448100990892} H9 24 1
1 {} {0.471251797218 0.624299933015 0.513204588647} H10 25 1
1 {} {0.471032830314 0.626440669638 0.31030898157} H11 26 1
1 {} {0.23547815966 0.586779418858 0.63759585615} H12 27 1
1 {} {0.208194540317 0.570635443011 0.485653443829} H13 28 1
1 {} {0.188500993506 0.382944661468 0.713214024752} H14 29 1
1 {} {0.226725261005 0.485294461757 0.764982193837} H15 30 1
1 {} {0.26135644474 0.359992940198 0.522217020348} H16 31 1
1 {} {0.180440550659 0.352178737727 0.543039211728} H17 32 1
1 {} {0.239005027786 0.432613405367 0.369999187023} H18 33 1
1 {} {0.184044416304 0.441394271059 0.38393068872} H19 34 1
1 {} {0.143926128926 0.544619842736 0.734081841544} H20 35 1
1 {} {0.1166970523 0.481227755489 0.685696440574} H21 36 1
6 {} {0.626092789682 0.626588266239 0.350392254342} C4 37 1
14 {} {0.582895816335 0.564660524891 0.388051712976} Si6 38 1
14 {} {0.619890409047 0.715045494215 0.386995572025} Si7 39 1
8 {} {0.53412831475 0.604541063369 0.382948257609} O5 40 1
8 {} {0.582329915321 0.50025540107 0.320571734871} O6 41 1
6 {} {0.593066216976 0.532108190074 0.502868494485} C5 42 1
6 {} {0.637574484548 0.731899477066 0.504376062534} C6 43 1
8 {} {0.565020747343 0.730200435885 0.375829828576} O7 44 1
8 {} {0.647050341627 0.764744142311 0.316886422151} O8 45 1
14 {} {0.57616017453 0.439430393215 0.248116475811} Si8 46 1
7 {} {0.58868067304 0.361264264888 0.291272824504} N4 47 1
14 {} {0.545074588438 0.304850437769 0.31450105541} Si9 48 1
14 {} {0.643259883285 0.335802502047 0.316323276137} Si10 49 1
7 {} {0.684278527582 0.381938854504 0.26507061909} N5 50 1
7 {} {0.521234461158 0.26167770091 0.227330862318} N6 51 1
1 {} {0.659697092861 0.608770043891 0.368350820788} H22 52 1
1 {} {0.624682578409 0.627260783331 0.276788877368} H23 53 1
1 {} {0.538558270096 0.653539629541 0.378903770135} H24 54 1
1 {} {0.625005212251 0.505168704666 0.506615533105} H25 55 1
1 {} {0.566663856426 0.496871359622 0.522518415782} H26 56 1
1 {} {0.593783567618 0.572586771742 0.552525082065} H27 57 1
1 {} {0.632232770616 0.78466393156 0.522509148492} H28 58 1
1 {} {0.673133460835 0.720436613818 0.513886037781} H29 59 1
1 {} {0.618488487029 0.701304876467 0.551960639391} H30 60 1
1 {} {0.553913765945 0.775662463852 0.372491254379} H31 61 1
1 {} {0.665078099856 0.800280143622 0.342014503239} H32 62 1
1 {} {0.52859516727 0.437130659995 0.219188231829} H33 63 1
1 {} {0.605405556512 0.455167299662 0.170598365052} H34 64 1
1 {} {0.564977018402 0.254055050663 0.37559301063} H35 65 1
1 {} {0.508243199432 0.342729574907 0.357680799991} H36 66 1
1 {} {0.652582578394 0.341830859166 0.413799065419} H37 67 1
1 {} {0.647139885319 0.264408998532 0.288105513088} H38 68 1
1 {} {0.697749942346 0.422577059801 0.29534039946} H39 69 1
1 {} {0.687291775885 0.384791554647 0.197637593698} H40 70 1
1 {} {0.498869713098 0.284625937454 0.186601820913} H41 71 1
1 {} {0.538622167273 0.226103938195 0.193676947862} 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