./iterations/neb1_max2_image01_iter124.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 {} {-0.924565777916 0.981831472671 0.641772110151} N1 1 1
14 {} {-3.92008493675 3.31802679799 3.77609449477} Si1 2 1
14 {} {-0.748784779088 1.06186105584 0.49147268186} Si2 3 1
14 {} {-0.566896628707 1.12154661716 0.836910217013} Si3 4 1
8 {} {-8.86887477213 13.4616601531 -0.611772751907} O 5 1
1 {} {-2.91331740348 1.62661610646 3.3093538005} H1 6 1
1 {} {-1.49516625453 1.65731813965 -0.826030562256} H2 7 1
1 {} {-0.658942190565 1.13566962904 0.398319377444} H3 8 1
1 {} {-1.15914559053 0.896760459604 0.813120251686} H4 9 1
1 {} {-0.887501438915 0.806024688339 0.0583148579249} H5 10 1
1 {} {-0.727093809012 0.744893245342 0.338581745523} H6 11 1
1 {} {-0.702769118601 0.551728082821 0.737629412572} H7 12 1
1 {} {-0.328085078411 0.758605485169 0.833512045215} H8 13 1
1 {} {-4.00958642776 3.32114709273 -0.465137185174} H10 14 1
7 {} {1.96242586517 -0.345383117424 -0.219783790666} N3 15 1
14 {} {4.19576038564 -1.99250802677 -0.184089606096} Si4 16 1
14 {} {1.79775562699 0.116071580285 0.585334892039} Si5 17 1
14 {} {2.02968345538 -0.240669030126 0.330281425482} Si6 18 1
7 {} {5.48270064444 -5.59430851622 0.4351514789} N4 19 1
1 {} {1.8313547877 -0.803835333179 0.63539668227} H11 20 1
1 {} {4.67374748049 -0.686351018277 -0.536614467184} H12 21 1
1 {} {1.78414560895 0.182815432946 0.369626023444} H13 22 1
1 {} {2.03190484831 -0.0942340689251 0.752056647294} H14 23 1
1 {} {1.82054873652 0.351392704823 0.77906518696} H15 24 1
1 {} {1.88825539683 -0.220516699001 0.688635327908} H16 25 1
1 {} {1.49745665565 -0.186999848562 0.739523224007} H17 26 1
1 {} {1.4586775941 -0.341213974183 0.736724103703} H18 27 1
1 {} {3.85702150933 -2.99493482821 -0.651331762563} H19 28 1
1 {} {6.56466746834 -4.80227164927 0.314296127392} 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