iterations/neb0_image08_iter8.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_image08
@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 {} {0.22099298897 0.525820698781 0.335654490832} C1 1 1
14 {} {0.274964158074 0.488780599242 0.293831177488} Si1 2 1
14 {} {0.174337236963 0.53427281252 0.254571181643} Si2 3 1
8 {} {0.287510467103 0.521861655675 0.196027944624} O1 4 1
8 {} {0.314943125607 0.509232529259 0.364687388783} O2 5 1
6 {} {0.272973044986 0.395634061691 0.286759878025} C2 6 1
6 {} {0.142760911185 0.454571455142 0.236896519373} C3 7 1
8 {} {0.198831417301 0.560219796095 0.160371276587} O3 8 1
8 {} {0.138975585637 0.595293279685 0.281549260477} O4 9 1
14 {} {0.366424281884 0.537862816409 0.369844784715} Si3 10 1
7 {} {0.40095497511 0.475001995756 0.411717259492} N1 11 1
14 {} {0.45311597481 0.471103603325 0.367634718598} Si4 12 1
14 {} {0.380536518264 0.421200771101 0.495046429519} Si5 13 1
7 {} {0.351597031586 0.458657992653 0.579782734009} N2 14 1
7 {} {0.470276897732 0.554190144044 0.366550341572} N3 15 1
1 {} {0.209403127392 0.497173450571 0.394067428068} H1 16 1
1 {} {0.22886121449 0.576627457373 0.359774410892} H2 17 1
1 {} {0.262007460119 0.542014212165 0.16522023284} H3 18 1
1 {} {0.267818114407 0.372635566711 0.352576969161} H4 19 1
1 {} {0.304683853825 0.376566004568 0.26003300637} H5 20 1
1 {} {0.246201486711 0.378525828337 0.242094460222} H6 21 1
1 {} {0.116253788207 0.460770867527 0.186813838525} H7 22 1
1 {} {0.127224701282 0.436818942032 0.299085115023} H8 23 1
1 {} {0.165172243782 0.414764813099 0.213262366451} H9 24 1
1 {} {0.180297492886 0.583215329093 0.117121592473} H10 25 1
1 {} {0.110577988829 0.583032517153 0.307638300364} H11 26 1
1 {} {0.382755696868 0.558007603538 0.280095454024} H12 27 1
1 {} {0.365288897954 0.596794250499 0.430840033834} H13 28 1
1 {} {0.479641756145 0.422133131322 0.422715293156} H14 29 1
1 {} {0.457812585997 0.455709239682 0.273294353214} H15 30 1
1 {} {0.349343943184 0.371785383559 0.45394437678} H16 31 1
1 {} {0.420265362044 0.386665177502 0.533369415241} H17 32 1
1 {} {0.320126896317 0.475135693058 0.568705465826} H18 33 1
1 {} {0.367570766706 0.488993908623 0.623509863986} H19 34 1
1 {} {0.499027143005 0.567889816844 0.331232483635} H20 35 1
1 {} {0.47617033036 0.576450684782 0.427065787724} H21 36 1
6 {} {0.639546952724 0.640155292455 0.476827077033} C4 37 1
14 {} {0.601120649974 0.576685668139 0.43070886672} Si6 38 1
14 {} {0.63692788124 0.72665763058 0.432281184922} Si7 39 1
8 {} {0.596794395129 0.584510266578 0.320009853661} O5 40 1
8 {} {0.619390737222 0.501522281074 0.453270978529} O6 41 1
6 {} {0.548024445326 0.584659117816 0.48539445409} C5 42 1
6 {} {0.589273507138 0.777153735095 0.476896190874} C6 43 1
8 {} {0.632552929784 0.715823293628 0.321635583196} O7 44 1
8 {} {0.684425814875 0.768083001978 0.447861513295} O8 45 1
14 {} {0.62989715653 0.423276047713 0.425618510219} Si8 46 1
7 {} {0.58471893164 0.371604610268 0.444060119109} N4 47 1
14 {} {0.565399360822 0.32156493517 0.355151398169} Si9 48 1
14 {} {0.559786540311 0.368050404921 0.549368992347} Si10 49 1
7 {} {0.595242771084 0.38677644857 0.636834381372} N5 50 1
7 {} {0.600105394673 0.259320820353 0.317619188771} N6 51 1
1 {} {0.635024086332 0.641509568759 0.549920170362} H22 52 1
1 {} {0.673416415802 0.62139123396 0.464587421923} H23 53 1
1 {} {0.609667337767 0.626819921284 0.29775633327} H24 54 1
1 {} {0.543806374696 0.572864050994 0.555019505696} H25 55 1
1 {} {0.529905398339 0.543367771575 0.454431719681} H26 56 1
1 {} {0.529270718932 0.631536820693 0.468417606288} H27 57 1
1 {} {0.588483541798 0.827569222116 0.447516318854} H28 58 1
1 {} {0.59129987449 0.782657044132 0.54986754657} H29 59 1
1 {} {0.557171532567 0.753017142178 0.461746493104} H30 60 1
1 {} {0.640550523825 0.753305134285 0.283756398525} H31 61 1
1 {} {0.684801496012 0.803079168005 0.492448006036} H32 62 1
1 {} {0.641555573133 0.418595209884 0.328781323254} H33 63 1
1 {} {0.669217847464 0.403319650007 0.4803960495} H34 64 1
1 {} {0.52337606238 0.29027754961 0.388064510132} H35 65 1
1 {} {0.556930837118 0.365089921781 0.27571717349} H36 66 1
1 {} {0.522978422509 0.41744097189 0.557129668887} H37 67 1
1 {} {0.54279885075 0.298597202539 0.562045037936} H38 68 1
1 {} {0.601811646594 0.435568591107 0.652233252215} H39 69 1
1 {} {0.622424884531 0.35760342278 0.650431840799} H40 70 1
1 {} {0.624672618079 0.270569698783 0.27372805502} H41 71 1
1 {} {0.609606878742 0.221866014701 0.358889761138} H42 72 1
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Constraints string {a b c A B G}
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RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
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@Columns Bond
AsymmetricBond reference AsymmetricBond
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Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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