./iterations/neb1_max2_image01_iter72.sci output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
#MD System 2.0
@Title neb1_max2_image01
@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
7 {} {0.188068378975 0.506650082481 0.565954105534} N1 1 1
14 {} {0.0597720627145 0.816682357144 0.701092601907} Si1 2 1
14 {} {0.0694219370195 0.507295596479 0.492517824634} Si2 3 1
14 {} {0.274221475715 0.357036018837 0.55495376048} Si3 4 1
8 {} {-0.0993743901517 1.52734078596 0.284474675241} O 5 1
1 {} {-0.0402757518443 0.799836058402 0.859114070571} H1 6 1
1 {} {0.260305306642 0.637486986163 0.524388488135} H2 7 1
1 {} {0.0915972584424 0.630492196815 0.485139125216} H3 8 1
1 {} {0.0233967973313 0.447887513951 0.605617391867} H4 9 1
1 {} {0.0701047623943 0.439183026966 0.352152578549} H5 10 1
1 {} {0.316982999164 0.334132244709 0.414679672966} H6 11 1
1 {} {0.182305910404 0.257837050228 0.53468821352} H7 12 1
1 {} {0.332300820539 0.344148650641 0.646316061401} H8 13 1
1 {} {0.0136708396682 0.822217652112 0.336603131781} H10 14 1
7 {} {0.855885800262 0.427030683631 0.521392268849} N3 15 1
14 {} {0.94816284952 0.253438609264 0.372373622545} Si4 16 1
14 {} {0.943502553598 0.533864794921 0.587135721285} Si5 17 1
14 {} {0.785985746112 0.389567967878 0.638661294766} Si6 18 1
7 {} {0.887402288954 0.00824586380032 0.421240993697} N4 19 1
1 {} {0.824131083486 0.4942134748 0.35566147609} H11 20 1
1 {} {1.1014262494 0.257404595811 0.264882697568} H12 21 1
1 {} {0.959943805558 0.548250470655 0.458584281387} H13 22 1
1 {} {0.995747697408 0.432093185333 0.654020080649} H14 23 1
1 {} {0.910166047102 0.645418485948 0.655272693611} H15 24 1
1 {} {0.691291383292 0.460789467958 0.680298175764} H16 25 1
1 {} {0.795255815346 0.404950763222 0.752786175106} H17 26 1
1 {} {0.717038979291 0.265997345168 0.652605206836} H18 27 1
1 {} {0.851963472717 0.0768164455482 0.288215814267} H19 28 1
1 {} {0.95403352862 0.176556113708 0.445596628831} H20 29 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} {15 12 12 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{15 0 0} {0 12 0} {0 0 12}} {{0.0666666666667 0 0} {0 0.0833333333333 0} {0 0 0.0833333333333}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
27 18 0 0
2 0 0 0
15 14 0 0
10 3 0 0
6 1 0 0
26 17 0 0
7 2 0 0
8 2 0 0
21 16 0 0
28 18 0 0
9 2 0 0
20 15 0 0
19 15 0 0
1 0 0 0
4 1 0 0
5 1 0 0
25 17 0 0
18 15 0 0
13 4 0 0
3 0 0 0
16 14 0 0
17 14 0 0
12 3 0 0
24 17 0 0
23 16 0 0
11 3 0 0
22 16 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 27 18 {0 0 0} 0
1 0 2 {0 0 0} 0
2 14 15 {0 0 0} 0
3 3 10 {0 0 0} 0
4 1 6 {0 0 0} 0
5 26 17 {0 0 0} 0
6 7 2 {0 0 0} 0
7 8 2 {0 0 0} 0
8 16 21 {0 0 0} 0
9 28 18 {0 0 0} 0
10 9 2 {0 0 0} 0
11 15 20 {0 0 0} 0
12 15 19 {0 0 0} 0
13 0 1 {0 0 0} 0
14 4 1 {0 0 0} 0
15 1 5 {0 0 0} 0
16 17 25 {0 0 0} 0
17 15 18 {0 0 0} 0
18 4 13 {0 0 0} 0
19 3 0 {0 0 0} 0
20 16 14 {0 0 0} 0
21 14 17 {0 0 0} 0
22 3 12 {0 0 0} 0
23 17 24 {0 0 0} 0
24 16 23 {0 0 0} 0
25 11 3 {0 0 0} 0
26 22 16 {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