./iterations/neb1_max2_image01_iter39.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 {} {0.310389041759 0.445605114119 0.517724792734} N1 1 1
14 {} {0.377655455407 0.558993201567 0.538818242042} Si1 2 1
14 {} {0.194900395564 0.454822158684 0.494039882364} Si2 3 1
14 {} {0.354645666559 0.309946342498 0.523030086228} Si3 4 1
8 {} {0.449292567704 0.58062841439 0.435530907002} O 5 1
1 {} {0.319815965201 0.658284370855 0.552191083454} H1 6 1
1 {} {0.437734494287 0.540789745736 0.636010436648} H2 7 1
1 {} {0.170206087378 0.575685463524 0.491306823513} H3 8 1
1 {} {0.143441851899 0.397738011846 0.584174030583} H4 9 1
1 {} {0.170238386236 0.402392529953 0.385472166082} H5 10 1
1 {} {0.416962191455 0.28883595078 0.428261524962} H6 11 1
1 {} {0.278970014182 0.229410837077 0.515299480711} H7 12 1
1 {} {0.404505142418 0.291703202105 0.629585806697} H8 13 1
1 {} {0.428062498217 0.600737703679 0.363673723378} H10 14 1
7 {} {0.726034845563 0.50675427541 0.552338491769} N3 15 1
14 {} {0.68669324013 0.489582256313 0.415482836122} Si4 16 1
14 {} {0.828815888174 0.568003740323 0.579262143037} Si5 17 1
14 {} {0.661355064437 0.456389207831 0.662366238714} Si6 18 1
7 {} {0.575750358391 0.464046134298 0.419627422361} N4 19 1
1 {} {0.711160038142 0.591607788346 0.353048400453} H11 20 1
1 {} {0.727773079594 0.390330889746 0.36172822397} H12 21 1
1 {} {0.873913213369 0.591034461331 0.470379790677} H13 22 1
1 {} {0.887666968121 0.492799534024 0.646543361883} H14 23 1
1 {} {0.82026268682 0.675727425586 0.641717442687} H15 24 1
1 {} {0.578234723722 0.522040550224 0.680994036449} H16 25 1
1 {} {0.718169264888 0.467305782767 0.765233375524} H17 26 1
1 {} {0.637146420967 0.336716341668 0.647779031364} H18 27 1
1 {} {0.548681236781 0.392158167076 0.386434423121} H19 28 1
1 {} {0.525957171679 0.522898737193 0.428366331513} 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