iterations/neb0_image09_iter34.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status: terminated#MD System 2.0 @Title neb0_image09 @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 {} {0.224994351125 0.525088232448 0.342168302385} C1 1 1 14 {} {0.278589003736 0.487980927633 0.300245414952} Si1 2 1 14 {} {0.178480730028 0.533536503001 0.261374873865} Si2 3 1 8 {} {0.291526841193 0.520452846889 0.202231234104} O1 4 1 8 {} {0.317199184074 0.509930744688 0.372744025308} O2 5 1 6 {} {0.277215371341 0.394806016061 0.293783447248} C2 6 1 6 {} {0.147006946388 0.45379329366 0.243585420914} C3 7 1 8 {} {0.203013952108 0.56004080643 0.167388717862} O3 8 1 8 {} {0.143046969057 0.594323041934 0.288733093061} O4 9 1 14 {} {0.368995841302 0.537082792509 0.375348659393} Si3 10 1 7 {} {0.40155258434 0.470827553759 0.415098025128} N1 11 1 14 {} {0.451157293038 0.467055882558 0.35893007569} Si4 12 1 14 {} {0.383698824125 0.418709211263 0.502196577126} Si5 13 1 7 {} {0.35535913094 0.457602216422 0.588100897174} N2 14 1 7 {} {0.45569837714 0.558677495549 0.342853190584} N3 15 1 1 {} {0.213624957866 0.496434403471 0.400750454234} H1 16 1 1 {} {0.233173431108 0.57583031717 0.366329498769} H2 17 1 1 {} {0.266195788284 0.541260866953 0.171761064735} H3 18 1 1 {} {0.272005677111 0.371718205109 0.359499084296} H4 19 1 1 {} {0.30890456666 0.375690153567 0.267047527955} H5 20 1 1 {} {0.250452078119 0.377826411905 0.249040519473} H6 21 1 1 {} {0.120463215364 0.460070819805 0.193574223568} H7 22 1 1 {} {0.131439704529 0.43621957345 0.305850955731} H8 23 1 1 {} {0.169322978247 0.41383710867 0.220086043354} H9 24 1 1 {} {0.18436187122 0.582615414711 0.124020701452} H10 25 1 1 {} {0.114750063178 0.581790268381 0.314838861382} H11 26 1 1 {} {0.384849556296 0.556495998238 0.285263346005} H12 27 1 1 {} {0.369889277377 0.596057192506 0.437873760006} H13 28 1 1 {} {0.48261678443 0.430463289183 0.421036073237} H14 29 1 1 {} {0.458709878718 0.440631802401 0.268368432634} H15 30 1 1 {} {0.352367550064 0.368239715895 0.462735507694} H16 31 1 1 {} {0.424380047635 0.38560049991 0.540290745306} H17 32 1 1 {} {0.323894754959 0.474563374866 0.576140110497} H18 33 1 1 {} {0.371626047735 0.488575854167 0.631115093648} H19 34 1 1 {} {0.491799915229 0.565130519369 0.323264207455} H20 35 1 1 {} {0.446376318092 0.582517992673 0.40154730341} H21 36 1 6 {} {0.643873867356 0.643650194602 0.47039850496} C4 37 1 14 {} {0.604997572208 0.580777271049 0.431879987969} Si6 38 1 14 {} {0.634351432793 0.729043407138 0.424486624008} Si7 39 1 8 {} {0.590764457156 0.587421602795 0.324545251714} O5 40 1 8 {} {0.619030491 0.501963320723 0.445907956046} O6 41 1 6 {} {0.554079647766 0.586418096044 0.501341597039} C5 42 1 6 {} {0.58526288443 0.777369282922 0.469990348517} C6 43 1 8 {} {0.628766618704 0.716720742238 0.314486472648} O7 44 1 8 {} {0.681138580701 0.772291043624 0.439368178357} O8 45 1 14 {} {0.6265009266 0.42357591373 0.418948982888} Si8 46 1 7 {} {0.580498027917 0.372165406577 0.437150173849} N4 47 1 14 {} {0.561112169129 0.322604705558 0.348665808265} Si9 48 1 14 {} {0.556334344383 0.368319008472 0.544518414632} Si10 49 1 7 {} {0.592130639966 0.38702892767 0.630159007135} N5 50 1 7 {} {0.595889608091 0.260038455274 0.31064589336} N6 51 1 1 {} {0.633514036359 0.642600690434 0.541430695161} H22 52 1 1 {} {0.678713281726 0.627714722767 0.460636286976} H23 53 1 1 {} {0.603004254232 0.625815585809 0.292767407257} H24 54 1 1 {} {0.552697852604 0.585188320352 0.575754224996} H25 55 1 1 {} {0.547736180981 0.532771662159 0.47423110393} H26 56 1 1 {} {0.53082807715 0.624735978276 0.472406808835} H27 57 1 1 {} {0.584444935324 0.82789998927 0.440497989443} H28 58 1 1 {} {0.587207989351 0.783348862444 0.542887899841} H29 59 1 1 {} {0.552991529066 0.75370577565 0.454796303158} H30 60 1 1 {} {0.636159287304 0.754010105542 0.27590648637} H31 61 1 1 {} {0.68082049004 0.805505250623 0.486332138251} H32 62 1 1 {} {0.637398112171 0.418786409005 0.321277920984} H33 63 1 1 {} {0.665641863555 0.403130288319 0.47391155741} H34 64 1 1 {} {0.519254991476 0.290726832431 0.381296452137} H35 65 1 1 {} {0.55273713746 0.365909817091 0.269221566182} H36 66 1 1 {} {0.51989940507 0.418137283534 0.554891461165} H37 67 1 1 {} {0.538653289977 0.29894490777 0.555262609892} H38 68 1 1 {} {0.597631092758 0.435857666835 0.64583485157} H39 69 1 1 {} {0.619060686711 0.35833407643 0.644772042422} H40 70 1 1 {} {0.620475074268 0.271202999722 0.266464823949} H41 71 1 1 {} {0.605337161746 0.222111080779 0.351518791528} 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 19 5 0 0 20 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 19 {0 0 0} 0 28 5 20 {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