./iterations/neb0_image07_iter8.sci output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
#MD System 2.0
@Title neb0_image07
@Columns AsymmetricAtom
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Fractional double {{0.0 0.0 0.0}}
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6 {} {0.369545694196 0.575666621875 0.411667584135} C1 1 1
14 {} {0.346211292656 0.548897995143 0.522309483273} Si1 2 1
14 {} {0.431556222967 0.585189759446 0.407226770021} Si2 3 1
8 {} {0.359390018475 0.605670122817 0.598393555919} O1 4 1
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8 {} {0.443882564574 0.621791567786 0.50625588257} O3 8 1
8 {} {0.44358094016 0.638648739349 0.324256071319} O4 9 1
14 {} {0.240816607618 0.551574226251 0.556680469963} Si3 10 1
7 {} {0.221161869696 0.473590271791 0.590833450577} N1 11 1
14 {} {0.19867155834 0.465337176343 0.698176395925} Si4 12 1
14 {} {0.221707452768 0.405986766486 0.515723877208} Si5 13 1
7 {} {0.215649886621 0.427253685513 0.405378230348} N2 14 1
7 {} {0.14825696609 0.50431486599 0.718399270703} N3 15 1
1 {} {0.359553528745 0.53985221253 0.359429898782} H1 16 1
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1 {} {0.452334551919 0.481237983971 0.329238058656} H8 23 1
1 {} {0.455569461817 0.469655540184 0.447739053801} H9 24 1
1 {} {0.474810333428 0.635609446339 0.512603558842} H10 25 1
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1 {} {0.265010226418 0.369366075919 0.521562105511} H16 31 1
1 {} {0.184125822856 0.361220635611 0.542330455661} H17 32 1
1 {} {0.242636442823 0.441746866161 0.369255252659} H18 33 1
1 {} {0.187615012739 0.450495585589 0.383113398242} H19 34 1
1 {} {0.147493622481 0.553910338106 0.733414303947} H20 35 1
1 {} {0.120225413352 0.49057967567 0.684841160898} H21 36 1
6 {} {0.621482243013 0.617121835822 0.351255744328} C4 37 1
14 {} {0.579518995404 0.554639873538 0.388830384097} Si6 38 1
14 {} {0.615751221212 0.705599185055 0.387834432298} Si7 39 1
8 {} {0.531199588253 0.593504172491 0.383250197091} O5 40 1
8 {} {0.578990241096 0.490253954223 0.321493508755} O6 41 1
6 {} {0.589230875697 0.522632759351 0.503655512329} C5 42 1
6 {} {0.633789998055 0.72262943925 0.505000083823} C6 43 1
8 {} {0.56070893603 0.720454665189 0.376299769426} O7 44 1
8 {} {0.643484600608 0.754889406326 0.318016595717} O8 45 1
14 {} {0.57247082199 0.429673122881 0.248599894986} Si8 46 1
7 {} {0.585074682554 0.35163593494 0.291689007319} N4 47 1
14 {} {0.54140910985 0.295332593452 0.315263749526} Si9 48 1
14 {} {0.639643511236 0.326249710679 0.316968261215} Si10 49 1
7 {} {0.680700646727 0.372428139446 0.265818091292} N5 50 1
7 {} {0.517484113794 0.252148203246 0.228200633944} N6 51 1
1 {} {0.654719374773 0.598806753787 0.370028466596} H22 52 1
1 {} {0.620550276646 0.617878828727 0.277652200442} H23 53 1
1 {} {0.531708281356 0.64250065519 0.378659453218} H24 54 1
1 {} {0.621339747538 0.496108738215 0.506295970696} H25 55 1
1 {} {0.563125811214 0.487126610692 0.523920192286} H26 56 1
1 {} {0.590160093124 0.563168445233 0.553238705746} H27 57 1
1 {} {0.628540874679 0.775408135343 0.523197427646} H28 58 1
1 {} {0.66937939264 0.711232133914 0.514385881621} H29 59 1
1 {} {0.614828032299 0.692078645961 0.552797986289} H30 60 1
1 {} {0.550348636602 0.76634744201 0.373390125407} H31 61 1
1 {} {0.661318154561 0.790637616638 0.343039874359} H32 62 1
1 {} {0.524929816094 0.427811656629 0.219971663533} H33 63 1
1 {} {0.601789977751 0.445813342351 0.171266665197} H34 64 1
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1 {} {0.643424692388 0.254860548315 0.288848176089} H38 68 1
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1 {} {0.683659701371 0.375448312792 0.198414933498} H40 70 1
1 {} {0.495377968362 0.275487287777 0.187349534553} H41 71 1
1 {} {0.534960154069 0.216776231707 0.19437554574} H42 72 1
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