./iterations/neb1_max2_image01_iter140.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 {} {-0.923213060711 0.981265475361 0.641644282951} N1 1 1
14 {} {-3.91536905151 3.31505221703 3.77253364642} Si1 2 1
14 {} {-0.747771525849 1.06119574071 0.491477643881} Si2 3 1
14 {} {-0.565880159526 1.12064981669 0.8365762122} Si3 4 1
8 {} {-8.85861284682 13.447575905 -0.610649703038} O 5 1
1 {} {-2.90983217811 1.62555991138 3.30639878224} H1 6 1
1 {} {-1.49307463162 1.65610364157 -0.824460829827} H2 7 1
1 {} {-0.658031550156 1.13505591769 0.398416769109} H3 8 1
1 {} {-1.15772604983 0.896211303976 0.812875396894} H4 9 1
1 {} {-0.886346683432 0.805573773636 0.0586597389846} H5 10 1
1 {} {-0.725838053696 0.744390861844 0.338672253337} H6 11 1
1 {} {-0.701700497437 0.55136374446 0.737386707486} H7 12 1
1 {} {-0.327282018287 0.758095130715 0.833287957251} H8 13 1
1 {} {-4.00478267904 3.31817985066 -0.46422531576} H10 14 1
7 {} {1.96108179034 -0.344459701366 -0.218930978638} N3 15 1
14 {} {4.19190011367 -1.98983802691 -0.183423859556} Si4 16 1
14 {} {1.79671111949 0.116583737799 0.585339802448} Si5 17 1
14 {} {2.02819449031 -0.239900681152 0.330647122603} Si6 18 1
7 {} {5.47731303727 -5.58769079153 0.435134850953} N4 19 1
1 {} {1.83013050263 -0.802314066724 0.635073292381} H11 20 1
1 {} {4.66947232832 -0.685185369874 -0.535644038139} H12 21 1
1 {} {1.7831504803 0.183266209173 0.369731471312} H13 22 1
1 {} {2.03065860141 -0.0935993989144 0.75195195718} H14 23 1
1 {} {1.81945254794 0.351757516587 0.778921084882} H15 24 1
1 {} {1.8868178973 -0.2196957499 0.688624245192} H16 25 1
1 {} {1.49660439106 -0.186280910537 0.739546149714} H17 26 1
1 {} {1.4577775963 -0.340482494815 0.736626606978} H18 27 1
1 {} {3.85343482136 -2.99124538445 -0.650203621627} H19 28 1
1 {} {6.55804869893 -4.79643149232 0.31442440058} 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