./iterations/neb1_max2_image01_iter19.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 {} {0.30817500734 0.444804319718 0.518309475163} N1 1 1
14 {} {0.374355603196 0.561479559483 0.540546487776} Si1 2 1
14 {} {0.193197356601 0.455700548832 0.494043643682} Si2 3 1
14 {} {0.353723415099 0.310082657339 0.523427871866} Si3 4 1
8 {} {0.443607787527 0.590261619204 0.436313057424} O 5 1
1 {} {0.316464799818 0.660772693345 0.554376691147} H1 6 1
1 {} {0.436311336462 0.541451318604 0.635739012113} H2 7 1
1 {} {0.169308946075 0.576389161946 0.491367257662} H3 8 1
1 {} {0.142248678475 0.398593627685 0.584302527447} H4 9 1
1 {} {0.169169470022 0.40312591606 0.385399262724} H5 10 1
1 {} {0.415693521977 0.289506611795 0.42817035433} H6 11 1
1 {} {0.277770564223 0.230087561182 0.515458543364} H7 12 1
1 {} {0.403414606952 0.292405254373 0.629723064265} H8 13 1
1 {} {0.42390638903 0.603266039833 0.360772977248} H10 14 1
7 {} {0.727515921879 0.506160283354 0.552104010194} N3 15 1
14 {} {0.689880077202 0.487324110373 0.415468864729} Si4 16 1
14 {} {0.830379039371 0.567637936389 0.579482145052} Si5 17 1
14 {} {0.662712152737 0.455543987639 0.66233181154} Si6 18 1
7 {} {0.578446242304 0.458945064972 0.419286972826} N4 19 1
1 {} {0.712542260816 0.591300390576 0.352854844047} H11 20 1
1 {} {0.731274737437 0.388480408125 0.360488594459} H12 21 1
1 {} {0.874861151535 0.590298685334 0.470285597005} H13 22 1
1 {} {0.888674600008 0.492057816699 0.646351853533} H14 23 1
1 {} {0.821386621435 0.674973527981 0.641643616546} H15 24 1
1 {} {0.579578302327 0.521097399101 0.681048786772} H16 25 1
1 {} {0.719013570604 0.466522928128 0.764917247178} H17 26 1
1 {} {0.638132557593 0.335876537356 0.647801111662} H18 27 1
1 {} {0.551650555075 0.388921704877 0.385587590231} H19 28 1
1 {} {0.531038693108 0.519900656657 0.428817274357} 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