./transitionstate2_minimized.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 transitionstate2
@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 {} {0.0260936314777 1.03639903067 0.5034839202} N1 1 1
14 {} {0.130245707264 0.282127439649 0.978191359431} Si1 2 1
14 {} {0.296950659993 0.0918658772976 0.449209072901} Si2 3 1
14 {} {0.495740192645 0.238095513054 0.869144448205} Si3 4 1
8 {} {0.189695577199 0.452201749825 0.360422386483} O 5 1
1 {} {0.0689334645283 0.628254758652 0.295505657171} H1 6 1
1 {} {0.548032605422 0.645361675361 0.148423797791} H2 7 1
1 {} {0.388009773513 0.13394285156 0.407913373022} H3 8 1
1 {} {0.785354346087 1.05171168954 0.962091365447} H4 9 1
1 {} {0.12827285339 0.665663603488 0.0185975574369} H5 10 1
1 {} {0.315812441991 0.719513629245 0.346860453042} H6 11 1
1 {} {0.241982089764 0.612495879677 0.685182844298} H7 12 1
1 {} {0.699351361454 0.749023567428 0.883286022461} H8 13 1
1 {} {0.953809898323 0.364105339417 0.448338613926} H10 14 1
7 {} {0.964705408615 0.576201905679 0.792420118614} N3 15 1
14 {} {0.329220629445 -0.0816853329413 1.01269454184} Si4 16 1
14 {} {0.669447131143 0.0239311697305 0.559953450104} Si5 17 1
14 {} {-0.00463273828503 0.716384425807 0.30621962022} Si6 18 1
7 {} {0.454372904139 0.45229717961 0.425041250207} N4 19 1
1 {} {0.887476668844 0.239428324565 0.73110061538} H11 20 1
1 {} {0.707184729951 0.411599529765 0.511816558315} H12 21 1
1 {} {0.791560923515 0.279758006893 0.196001231357} H13 22 1
1 {} {-0.000980399196921 0.915286684422 0.828117880474} H14 23 1
1 {} {0.746137000177 0.438289112285 0.920334607493} H15 24 1
1 {} {0.809037891858 0.691520903734 0.56686480191} H16 25 1
1 {} {0.438606223528 0.807125999799 0.663939580351} H17 26 1
1 {} {0.533357251468 0.562828017155 0.743080845806} H18 27 1
1 {} {0.832358224011 -0.0692935175177 0.24522053047} H19 28 1
1 {} {0.539155777735 0.156306466153 0.246955495642} 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