./transitionstate1_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 transitionstate1
@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 {} {0.255245132273 0.487785979726 0.521646080531} N1 1 1
14 {} {0.323717010026 0.602931595448 0.542214025567} Si1 2 1
14 {} {0.140253766482 0.49864009713 0.497126557526} Si2 3 1
14 {} {0.299604958792 0.352456607042 0.527754714726} Si3 4 1
8 {} {0.395990345026 0.623604263843 0.439072669585} O 5 1
1 {} {0.264449461754 0.701548584358 0.557475945984} H1 6 1
1 {} {0.383083927845 0.583531327044 0.639582138157} H2 7 1
1 {} {0.116019550326 0.619204665502 0.495584341897} H3 8 1
1 {} {0.0896441804347 0.440314985944 0.586802554974} H4 9 1
1 {} {0.115619624105 0.447069417907 0.38800004474} H5 10 1
1 {} {0.360865625372 0.329173915223 0.432355221807} H6 11 1
1 {} {0.223049261683 0.273000586251 0.522344011908} H7 12 1
1 {} {0.349897393872 0.335752756285 0.633799294047} H8 13 1
1 {} {0.372278228891 0.643548264806 0.366443093304} H10 14 1
7 {} {0.776515493829 0.467726558995 0.547913082093} N3 15 1
14 {} {0.738650239748 0.449336817724 0.411368124232} Si4 16 1
14 {} {0.879278444828 0.528261908648 0.578563487285} Si5 17 1
14 {} {0.712446578831 0.41475590292 0.657873987595} Si6 18 1
7 {} {0.625741206299 0.425410888185 0.414346289167} N4 19 1
1 {} {0.765487179581 0.550737924235 0.347118903631} H11 20 1
1 {} {0.778357478525 0.348254077755 0.358049879024} H12 21 1
1 {} {0.929481711391 0.544034383 0.471887550384} H13 22 1
1 {} {0.932339358806 0.454571848848 0.653610657734} H14 23 1
1 {} {0.870066618133 0.639265001608 0.634115892933} H15 24 1
1 {} {0.627852629388 0.4777422107 0.675736949325} H16 25 1
1 {} {0.768726048355 0.427460124549 0.760180751887} H17 26 1
1 {} {0.691053067478 0.294234003371 0.642350674011} H18 27 1
1 {} {0.599594869627 0.356651969933 0.377526508295} H19 28 1
1 {} {0.579124548301 0.485961653019 0.42557713765} 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