./iterations/neb1_max2_image01_iter40.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 {} {0.310315917392 0.445523096915 0.517740914125} N1 1 1
14 {} {0.377122700575 0.559469571356 0.539414347148} Si1 2 1
14 {} {0.194831309458 0.454838514076 0.494033303873} Si2 3 1
14 {} {0.354703435286 0.309893607927 0.523118579269} Si3 4 1
8 {} {0.447870156837 0.582883352504 0.43561072603} O 5 1
1 {} {0.319352097569 0.658341235507 0.552730240479} H1 6 1
1 {} {0.437531280981 0.540861239333 0.635667510624} H2 7 1
1 {} {0.170243032377 0.575631112507 0.491277935296} H3 8 1
1 {} {0.143390852361 0.397697026755 0.58420175145} H4 9 1
1 {} {0.170229012776 0.40232106855 0.385381829595} H5 10 1
1 {} {0.416938027373 0.288787729135 0.428207672907} H6 11 1
1 {} {0.278955765642 0.229337511701 0.515318699387} H7 12 1
1 {} {0.40453395543 0.291667841467 0.629583426523} H8 13 1
1 {} {0.427322731834 0.601118542385 0.363199638082} H10 14 1
7 {} {0.726108364616 0.506737503428 0.552253826851} N3 15 1
14 {} {0.686979036694 0.489102833189 0.415447305832} Si4 16 1
14 {} {0.828859260014 0.568062876235 0.579296311535} Si5 17 1
14 {} {0.661482067742 0.456399579582 0.662327982572} Si6 18 1
7 {} {0.576653271515 0.462769987549 0.419547198473} N4 19 1
1 {} {0.711217593138 0.591576645919 0.353062725158} H11 20 1
1 {} {0.728364712216 0.390227492145 0.361548198417} H12 21 1
1 {} {0.873906788536 0.591078145017 0.470376097406} H13 22 1
1 {} {0.887709567125 0.49281242685 0.646569722903} H14 23 1
1 {} {0.820273235985 0.675792227362 0.641756489504} H15 24 1
1 {} {0.578297983006 0.522039316486 0.681020994656} H16 25 1
1 {} {0.718131154111 0.467307150658 0.765210602629} H17 26 1
1 {} {0.637121952838 0.336692228554 0.647809182644} H18 27 1
1 {} {0.549180405351 0.391751964576 0.386306163164} H19 28 1
1 {} {0.526808295023 0.522246504834 0.428401158593} 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