./iterations/neb0_image07_iter45.sci output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
#MD System 2.0
@Title neb0_image07
@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
6 {} {0.368950312415 0.576852986918 0.41192530455} C1 1 1
14 {} {0.34632307836 0.550155249864 0.522691916989} Si1 2 1
14 {} {0.430288213389 0.58514452031 0.407789793056} Si2 3 1
8 {} {0.359767733582 0.60664032168 0.598836055364} O1 4 1
8 {} {0.291162937114 0.548466609414 0.51574014373} O2 5 1
6 {} {0.365336858792 0.464780713299 0.557109063603} C2 6 1
6 {} {0.457584324476 0.501233167059 0.392967159263} C3 7 1
8 {} {0.444061019458 0.619753185497 0.506304825941} O3 8 1
8 {} {0.44235047233 0.636575677554 0.324129665431} O4 9 1
14 {} {0.241043287664 0.553045702068 0.55669722336} Si3 10 1
7 {} {0.221595791227 0.474887343272 0.590690483519} N1 11 1
14 {} {0.19925300005 0.466555507317 0.698108363786} Si4 12 1
14 {} {0.222144547307 0.407233707884 0.515452301096} Si5 13 1
7 {} {0.216059584945 0.428310813351 0.405021925865} N2 14 1
7 {} {0.148776144161 0.505458451635 0.718407175046} N3 15 1
1 {} {0.359181687389 0.541023104333 0.359629445434} H1 16 1
1 {} {0.353743014914 0.625299552134 0.39478492938} H2 17 1
1 {} {0.389644172726 0.624874189547 0.588413426945} H3 18 1
1 {} {0.356792638828 0.426178827063 0.507698697242} H4 19 1
1 {} {0.349654459571 0.450807091588 0.620812186035} H5 20 1
1 {} {0.401693562586 0.463671715037 0.567283019018} H6 21 1
1 {} {0.493780278748 0.506725240114 0.390643358505} H7 22 1
1 {} {0.446802091018 0.47722433792 0.330481022004} H8 23 1
1 {} {0.449038454537 0.4663714033 0.446919239696} H9 24 1
1 {} {0.47504286706 0.633083066266 0.512141927729} H10 25 1
1 {} {0.473413720705 0.635076967548 0.305986012582} H11 26 1
1 {} {0.239505377541 0.597346666828 0.637014746527} H12 27 1
1 {} {0.21220165336 0.581190566462 0.484870969548} H13 28 1
1 {} {0.192641547912 0.393475558528 0.712408735383} H14 29 1
1 {} {0.230807831605 0.495778640633 0.764116951522} H15 30 1
1 {} {0.265393590613 0.370516387979 0.521390707512} H16 31 1
1 {} {0.184494333285 0.362705999088 0.542164248827} H17 32 1
1 {} {0.243097803981 0.443065364687 0.36914578933} H18 33 1
1 {} {0.188140396275 0.451912240352 0.38303546695} H19 34 1
1 {} {0.148000494844 0.555083640307 0.733236888107} H20 35 1
1 {} {0.120804480321 0.491632373234 0.684819122103} H21 36 1
6 {} {0.623978942135 0.616817973683 0.351174689066} C4 37 1
14 {} {0.580663584508 0.555345429908 0.38919786218} Si6 38 1
14 {} {0.617318477173 0.705469075807 0.387391289635} Si7 39 1
8 {} {0.533658536185 0.599170865564 0.38467928679} O5 40 1
8 {} {0.578176591396 0.491545298175 0.321110171826} O6 41 1
6 {} {0.589563231195 0.521915925242 0.503707073718} C5 42 1
6 {} {0.633822077289 0.721731238787 0.505462443866} C6 43 1
8 {} {0.56258776942 0.721726001034 0.376294723177} O7 44 1
8 {} {0.644009398451 0.755509740654 0.317134915915} O8 45 1
14 {} {0.572152962556 0.429754422648 0.24964647528} Si8 46 1
7 {} {0.584579653855 0.351488560309 0.292676476577} N4 47 1
14 {} {0.54099422138 0.294702735335 0.315228136915} Si9 48 1
14 {} {0.639091719493 0.325492836059 0.317080124765} Si10 49 1
7 {} {0.680180425677 0.371546699677 0.265786993914} N5 50 1
7 {} {0.517249294467 0.251420904036 0.228212495876} N6 51 1
1 {} {0.658057669734 0.600360299704 0.367113774973} H22 52 1
1 {} {0.622230239267 0.617090677323 0.277710678674} H23 53 1
1 {} {0.539661741772 0.647675182658 0.379871920467} H24 54 1
1 {} {0.621136757219 0.49434125665 0.508646128804} H25 55 1
1 {} {0.5627057951 0.487039426512 0.521732583399} H26 56 1
1 {} {0.590092729114 0.562005565374 0.553830718983} H27 57 1
1 {} {0.628170912964 0.774418241558 0.523679064431} H28 58 1
1 {} {0.669300782229 0.710166857207 0.515695038782} H29 59 1
1 {} {0.614401976366 0.690928314881 0.552418446497} H30 60 1
1 {} {0.550534445083 0.766544724713 0.372958248975} H31 61 1
1 {} {0.661546560516 0.791329764974 0.342661205247} H32 62 1
1 {} {0.5246641635 0.427236669094 0.220934257887} H33 63 1
1 {} {0.601294101554 0.444952297372 0.171939647476} H34 64 1
1 {} {0.560847863204 0.243788610899 0.376376312968} H35 65 1
1 {} {0.504081246858 0.332364694322 0.358461242687} H36 66 1
1 {} {0.648519709736 0.331370161839 0.414510285897} H37 67 1
1 {} {0.642943252453 0.254073014753 0.288788874116} H38 68 1
1 {} {0.693639745363 0.412152289465 0.296166193065} H39 69 1
1 {} {0.683174280605 0.374470343668 0.198394946121} H40 70 1
1 {} {0.494758955463 0.274178068969 0.187477317907} H41 71 1
1 {} {0.534560758432 0.215675204799 0.194533305333} H42 72 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} {30 20 15 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{30 0 0} {0 20 0} {0 0 15}} {{0.0333333333333 0 0} {0 0.05 0} {0 0 0.0666666666667}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
56 41 0 0
50 47 0 0
2 0 0 0
58 42 0 0
44 38 0 0
70 50 0 0
69 49 0 0
34 14 0 0
48 46 0 0
52 36 0 0
6 2 0 0
49 48 0 0
62 45 0 0
21 6 0 0
7 2 0 0
22 6 0 0
8 2 0 0
27 9 0 0
33 13 0 0
37 36 0 0
23 6 0 0
59 42 0 0
12 10 0 0
54 41 0 0
51 36 0 0
61 44 0 0
16 0 0 0
20 5 0 0
19 5 0 0
13 12 0 0
1 0 0 0
43 38 0 0
10 9 0 0
68 49 0 0
53 39 0 0
3 1 0 0
47 46 0 0
60 43 0 0
4 1 0 0
18 5 0 0
5 1 0 0
67 48 0 0
26 9 0 0
32 13 0 0
46 45 0 0
17 3 0 0
11 10 0 0
9 4 0 0
15 0 0 0
25 8 0 0
31 12 0 0
42 38 0 0
64 47 0 0
24 7 0 0
29 11 0 0
40 37 0 0
39 37 0 0
41 37 0 0
66 48 0 0
57 42 0 0
38 36 0 0
65 47 0 0
30 12 0 0
28 11 0 0
71 50 0 0
45 40 0 0
35 14 0 0
55 41 0 0
14 11 0 0
63 45 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 56 41 {0 0 0} 0
1 47 50 {0 0 0} 0
2 0 2 {0 0 0} 0
3 58 42 {0 0 0} 0
4 38 44 {0 0 0} 0
5 50 70 {0 0 0} 0
6 49 69 {0 0 0} 0
7 14 34 {0 0 0} 0
8 46 48 {0 0 0} 0
9 36 52 {0 0 0} 0
10 2 6 {0 0 0} 0
11 48 49 {0 0 0} 0
12 45 62 {0 0 0} 0
13 21 6 {0 0 0} 0
14 7 2 {0 0 0} 0
15 22 6 {0 0 0} 0
16 8 2 {0 0 0} 0
17 9 27 {0 0 0} 0
18 13 33 {0 0 0} 0
19 36 37 {0 0 0} 0
20 23 6 {0 0 0} 0
21 59 42 {0 0 0} 0
22 10 12 {0 0 0} 0
23 41 54 {0 0 0} 0
24 51 36 {0 0 0} 0
25 44 61 {0 0 0} 0
26 0 16 {0 0 0} 0
27 5 20 {0 0 0} 0
28 5 19 {0 0 0} 0
29 12 13 {0 0 0} 0
30 0 1 {0 0 0} 0
31 38 43 {0 0 0} 0
32 10 9 {0 0 0} 0
33 49 68 {0 0 0} 0
34 39 53 {0 0 0} 0
35 3 1 {0 0 0} 0
36 46 47 {0 0 0} 0
37 43 60 {0 0 0} 0
38 4 1 {0 0 0} 0
39 18 5 {0 0 0} 0
40 1 5 {0 0 0} 0
41 48 67 {0 0 0} 0
42 9 26 {0 0 0} 0
43 13 32 {0 0 0} 0
44 45 46 {0 0 0} 0
45 3 17 {0 0 0} 0
46 10 11 {0 0 0} 0
47 4 9 {0 0 0} 0
48 15 0 {0 0 0} 0
49 8 25 {0 0 0} 0
50 12 31 {0 0 0} 0
51 38 42 {0 0 0} 0
52 64 47 {0 0 0} 0
53 7 24 {0 0 0} 0
54 11 29 {0 0 0} 0
55 40 37 {0 0 0} 0
56 39 37 {0 0 0} 0
57 37 41 {0 0 0} 0
58 66 48 {0 0 0} 0
59 42 57 {0 0 0} 0
60 38 36 {0 0 0} 0
61 65 47 {0 0 0} 0
62 30 12 {0 0 0} 0
63 28 11 {0 0 0} 0
64 50 71 {0 0 0} 0
65 45 40 {0 0 0} 0
66 14 35 {0 0 0} 0
67 55 41 {0 0 0} 0
68 11 14 {0 0 0} 0
69 63 45 {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