iterations/neb0_image08_iter48.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 {} {0.224676483165 0.525113912436 0.341843344228} C1 1 1
14 {} {0.277848800218 0.487560836197 0.299584220944} Si1 2 1
14 {} {0.178460505192 0.533835998347 0.261220669911} Si2 3 1
8 {} {0.291245897287 0.518769627145 0.201130893166} O1 4 1
8 {} {0.314896303316 0.512324320765 0.37426909655} O2 5 1
6 {} {0.277145187317 0.394367430377 0.294154943407} C2 6 1
6 {} {0.147109594367 0.453990688624 0.243393258061} C3 7 1
8 {} {0.203153596554 0.560938151888 0.168150120823} O3 8 1
8 {} {0.143172713978 0.593990599996 0.289863453317} O4 9 1
14 {} {0.367287189788 0.53593141611 0.374487784983} Si3 10 1
7 {} {0.398863935972 0.467145402181 0.408109903439} N1 11 1
14 {} {0.4448340314 0.464984452204 0.34013039604} Si4 12 1
14 {} {0.38285041329 0.418153957989 0.501572640351} Si5 13 1
7 {} {0.354668219389 0.457206204036 0.589345159918} N2 14 1
7 {} {0.441133411383 0.562788522032 0.308979915528} N3 15 1
1 {} {0.213605228481 0.496572764297 0.400743501911} H1 16 1
1 {} {0.233527737477 0.575658934333 0.365806379685} H2 17 1
1 {} {0.266174319924 0.541293387887 0.171002806653} H3 18 1
1 {} {0.271794632005 0.371132915896 0.359690129704} H4 19 1
1 {} {0.308800964524 0.375256080928 0.267379353462} H5 20 1
1 {} {0.250416001285 0.377852146774 0.249177795228} H6 21 1
1 {} {0.120529768288 0.460472501526 0.193591727155} H7 22 1
1 {} {0.131434471092 0.436829363387 0.305751191118} H8 23 1
1 {} {0.16906923328 0.413508130461 0.220167497506} H9 24 1
1 {} {0.183980777952 0.582899760994 0.123988586249} H10 25 1
1 {} {0.114566369396 0.580618907144 0.315488675621} H11 26 1
1 {} {0.382311765577 0.556044252333 0.282729680658} H12 27 1
1 {} {0.370303644059 0.595779582259 0.438050007211} H13 28 1
1 {} {0.482321501969 0.4424800448 0.409943086169} H14 29 1
1 {} {0.452960922151 0.422394529422 0.257737013606} H15 30 1
1 {} {0.350671098663 0.364676305696 0.465501251316} H16 31 1
1 {} {0.424184101776 0.385699125316 0.540386689565} H17 32 1
1 {} {0.32415907306 0.474950732311 0.577208927934} H18 33 1
1 {} {0.370666828489 0.488624399734 0.631068604614} H19 34 1
1 {} {0.48007060006 0.562110605401 0.310196917123} H20 35 1
1 {} {0.415481367012 0.592273126919 0.369492296063} H21 36 1
6 {} {0.653111476935 0.645057832838 0.471526868256} C4 37 1
14 {} {0.609632053665 0.581941786407 0.441853895706} Si6 38 1
14 {} {0.636878394653 0.730498635583 0.423922940941} Si7 39 1
8 {} {0.587819269477 0.589530276561 0.339016940068} O5 40 1
8 {} {0.625158061274 0.502991439088 0.446590190468} O6 41 1
6 {} {0.563243620646 0.582122374868 0.522067841775} C5 42 1
6 {} {0.585834035649 0.776781509174 0.469413853667} C6 43 1
8 {} {0.630216020398 0.717265034699 0.314151573732} O7 44 1
8 {} {0.682735159151 0.778109730835 0.437229649311} O8 45 1
14 {} {0.627595275362 0.42282509005 0.419619241211} Si8 46 1
7 {} {0.580774265012 0.372471530132 0.437889849437} N4 47 1
14 {} {0.56108139575 0.322437951437 0.349199722827} Si9 48 1
14 {} {0.556360252025 0.367870431858 0.544664269162} Si10 49 1
7 {} {0.592674532537 0.386622521254 0.629985135697} N5 50 1
7 {} {0.595440709541 0.259643118135 0.310092880493} N6 51 1
1 {} {0.638862258165 0.644337404168 0.540953152743} H22 52 1
1 {} {0.690335472143 0.636010776796 0.465738637415} H23 53 1
1 {} {0.600019074798 0.624300751065 0.295860873798} H24 54 1
1 {} {0.569647045307 0.60008595721 0.600068709734} H25 55 1
1 {} {0.560394795496 0.523350024653 0.506023703204} H26 56 1
1 {} {0.536410168045 0.614958287165 0.487342825681} H27 57 1
1 {} {0.584651052791 0.827494854959 0.440002820275} H28 58 1
1 {} {0.58745190957 0.783393732213 0.542389947462} H29 59 1
1 {} {0.5532820675 0.753466072146 0.454221580004} H30 60 1
1 {} {0.635906315566 0.753992838001 0.274090647306} H31 61 1
1 {} {0.681423355595 0.808070183516 0.486934404805} H32 62 1
1 {} {0.637462638601 0.417648124907 0.320626441662} H33 63 1
1 {} {0.666599973905 0.400976137973 0.474463783296} H34 64 1
1 {} {0.518899620475 0.29021858568 0.381926319925} H35 65 1
1 {} {0.552512616743 0.366322529257 0.26888166301} H36 66 1
1 {} {0.520350154502 0.4178357158 0.558370262547} H37 67 1
1 {} {0.538634990936 0.298227012493 0.555364690153} H38 68 1
1 {} {0.597340803274 0.435728485287 0.646399976972} H39 69 1
1 {} {0.620113146804 0.35780771204 0.645681536048} H40 70 1
1 {} {0.619680271202 0.270854389672 0.266495369175} H41 71 1
1 {} {0.604768926397 0.221824968075 0.349407986895} H42 72 1
@end
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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
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Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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