2
H–H
  H   2.82627161287394     -3.96579763163595     -3.24173896343606
  H   2.70559460012606     -3.49796449736404     -2.67798992056394

34
1c (B(2,6-F2-C6H3)3)
  C   0.70976361022718      1.91528310805947     -0.00826852618153
  C   -0.23174630971595      1.32013315190370     -0.83291926218435
  C   -0.34996251026220     -0.05461116992996     -0.80092523795427
  C   0.43413971183361     -0.88044757950798     -0.00287691550911
  C   1.36515417597287     -0.22084002284532      0.79196206628888
  C   1.51767330356504      1.15061919624713      0.81900571605333
  B   0.27964230274604     -2.43016200643757     -0.00122324540527
  C   -1.14037036753221     -3.07145839991179     -0.00099303829331
  C   -2.16687880940688     -2.61125569994387      0.81538222601556
  C   -3.43096134806131     -3.16457129504419      0.84564663958777
  C   -3.69984758555679     -4.22899754467273     -0.00058703724312
  C   -2.72297031948968     -4.73070736078441     -0.84638964292578
  C   -1.47288502654726     -4.14640785295237     -0.81701798400136
  C   1.54197588549806     -3.34297180631680      0.00193025925581
  C   2.64700612150778     -3.09547500911310     -0.80463040322019
  C   3.77407275956332     -3.89175578175355     -0.82872348312778
  C   3.81607190895868     -4.99282732539126      0.01236620922069
  C   2.75111704441782     -5.29178872627836      0.84752643677124
  C   1.64456868998599     -4.46754992672892      0.81275038186779
  H   0.81705392561495      2.99149613090670     -0.01085922408233
  H   -0.85962750311755      1.90575291222657     -1.48956373819613
  F   -1.24502536555809     -0.62592643089319     -1.61253766259129
  F   2.13374817740537     -0.95476342745793      1.60218308215254
  H   2.25049216854528      1.60511124792175      1.47098775643736
  F   -1.90449082113089     -1.59665422724313      1.64531077389909
  H   -4.18203486633738     -2.77050541468018      1.51573057113674
  H   -4.68553289537271     -4.67388905443587     -0.00119613976268
  H   -2.92231830624205     -5.55546457373620     -1.51626346929608
  F   -0.53882374991640     -4.61846075660226     -1.64861227907175
  F   2.60101812969800     -2.04523216648298     -1.63011811938777
  H   4.59441109627689     -3.65430491018824     -1.49137966607862
  H   4.69174964264969     -5.62739609941929      0.01732400076720
  H   2.77480295914979     -6.14317864148560      1.51315815879618
  F   0.62764417063103     -4.74729253702832      1.63381079626259
  
  49
s-trans/trans-2b
  C   -0.89243662511173      0.56064425212520      0.96212586157644
  C   -2.17175766023573      0.21434441346380      1.35982068227007
  C   -2.90579012400345     -0.70779125911225      0.62526501766686
  C   -2.34570061747680     -1.27359981188594     -0.50655382970163
  C   -1.06190212838521     -0.92100363984827     -0.90485606741399
  C   -0.31811659842714      0.00131526327131     -0.17933752450910
  C   1.07743471122083      0.43413535437116     -0.58781958223779
  N   1.94286007415634      0.36123249132473      0.58089312203608
  C   1.65529085156407     -0.32723407377663     -1.77639885398550
  C   3.17048732231238      0.98372237658810      0.62798723939980
  C   3.20724734844243      2.35618850315219      0.04683079963871
  C   2.37258588033829      3.34961028133403      0.55172638276558
  C   2.41762664242368      4.63304680965116      0.03138808982302
  C   3.28842475974654      4.93164910278869     -1.00731911147884
  C   4.11743159815630      3.94433011316351     -1.51824723474299
  C   4.08100828336056      2.66180571524473     -0.99144859849024
  N   4.13568270084778      0.38808663425406      1.19919755586199
  C   5.39172359788843      1.05332268237477      1.44789093364119
  C   5.85103628108707      0.70347272746283      2.86317956262650
  C   6.43947810116758      0.62336830412130      0.44224164656459
  C   6.43275398368844     -0.65343653426612     -0.11079154860753
  C   7.42013450623330     -1.03971527237421     -1.00524636041081
  C   8.42855946116318     -0.15629292712884     -1.36237479240443
  C   8.44172012414719      1.11926369045838     -0.81792108390063
  C   7.45324568913361      1.50276338138101      0.07630711857289
  H   1.01388026900002      1.48758323252873     -0.87507919480864
  H   5.30811288588662      2.14721702974809      1.38616548393496
  H   -0.32169619193684      1.26979231638217      1.54799239393904
  H   -2.59798449217337      0.66255723501992      2.24794218511622
  H   -3.90516018764318     -0.98236052391557      0.93610384027688
  H   -2.90525980555607     -1.99625102008018     -1.08607803095665
  H   -0.64894947345219     -1.38001716285566     -1.79289797143721
  H   1.98446568023517     -0.55857370945800      1.00035980338675
  H   1.74104071542015     -1.39512758243139     -1.56810717339788
  H   2.65327984702223      0.04670910995980     -2.00542381728811
  H   1.04839914107305     -0.19967989911589     -2.67311857980908
  H   1.69116007928303      3.11363220868769      1.35951838240366
  H   1.77136296710267      5.40106873756643      0.43546642553420
  H   3.32053004447361      5.93274093884470     -1.41671029073014
  H   4.79759090226272      4.17112884080472     -2.32851162227304
  H   4.73711351730099      1.89639341032367     -1.38689114479318
  H   5.96679755388986     -0.37488516577032      2.97075079635526
  H   5.11814514198583      1.04200257298552      3.59624480672129
  H   6.80749817237301      1.17449722294937      3.09122030027234
  H   5.64203894243957     -1.34168856358088      0.15780850297733
  H   7.40069197618056     -2.03643412650388     -1.42732726816332
  H   9.19630535583985     -0.45836733477293     -2.06265502800467
  H   9.21991833763873      1.81939932546476     -1.09351672441788
  H   7.46308045791576      2.50495432908035      0.49012450060164
  
  49
s-cis/trans-2b
  C   -0.21712013560741      0.06454682221166     -1.17081016724614
  C   -1.57651605812394      0.11209134700431     -1.42785389768499
  C   -2.41394123151148     -0.87439189319635     -0.92380667620563
  C   -1.87761896493729     -1.90219448893787     -0.16653301858677
  C   -0.51263143600191     -1.94556994492703      0.08972502546228
  C   0.33524943840265     -0.96466855650733     -0.40868950211003
  C   1.82401794186387     -0.94472751825426     -0.13628357926298
  N   2.10202036106626      0.15016522381611      0.77730619417711
  C   2.40149651925305     -2.25426547283604      0.38356882634549
  C   3.29387910609885      0.80860691897470      0.78488424096785
  C   3.33024791250843      1.94508183012371      1.75238641141606
  C   3.13345450281239      1.71152646345683      3.11007762128261
  C   3.17097748380826      2.76265536396115      4.01412749720180
  C   3.39181262269011      4.05642524353941      3.56600758986400
  C   3.58067895465541      4.29556866588949      2.21227656431643
  C   3.55363568529930      3.24519748361499      1.30797394412171
  N   4.24020145480168      0.42416551953000      0.02610217137363
  C   5.53760752838316      1.04940170960829      0.06865517233053
  C   6.60414697978739     -0.04546315541180      0.05794099744243
  C   5.73608905161955      1.97561511518702     -1.11296325062129
  C   5.16928178296182      1.69713830876819     -2.35295202503252
  C   5.39277614240336      2.53471595237747     -3.43532789399152
  C   6.18510852490386      3.66552066716152     -3.29564080776434
  C   6.74996493602417      3.95413019962352     -2.06242072252446
  C   6.52444370136421      3.11400437567775     -0.98152169428812
  H   2.33375922902330     -0.71463950486047     -1.07825690086357
  H   5.68616440104999      1.64851666414993      0.97791254408010
  H   0.43150658402879      0.83467888343983     -1.57263856351124
  H   -1.98440011210904      0.91733022249746     -2.02487723915880
  H   -3.47662660291186     -0.84222948630280     -1.12530121401042
  H   -2.52102128476537     -2.67728467278138      0.22916343665592
  H   -0.11480494544547     -2.76138149458965      0.67862476237617
  H   1.32510951983276      0.58054863547951      1.24722231038420
  H   1.98402076062651     -2.52203978245493      1.35468530952474
  H   3.47898752539859     -2.14824653642356      0.49554607668761
  H   2.21216672160393     -3.07063870734000     -0.31454204165651
  H   2.96625555683690      0.70066144985492      3.46088537406615
  H   3.02906055201236      2.57057764915667      5.06950490652709
  H   3.41754598532407      4.87668248874168      4.27104551519404
  H   3.75137199731735      5.30339334486121      1.85754419594130
  H   3.70547217588971      3.43614464265245      0.25301476585082
  H   6.50529670121832     -0.66494674823565     -0.83365084131860
  H   6.49748988588211     -0.68870468840892      0.93234607776868
  H   7.60706491439941      0.38247812066760      0.06687815699999
  H   4.54140713736601      0.82230273897105     -2.46111412960505
  H   4.94413826315804      2.30461931275644     -4.39349768341389
  H   6.35738707961729      4.31894124161737     -4.14101790166101
  H   7.36434766898973      4.83695708795148     -1.93968509963771
  H   6.95910654013069      3.35180935114428     -0.01675155320315
  
  49
s-trans/cis-2b
  C   1.87729227471925      3.79291525840205      2.32382195037190
  C   1.71929959695052      5.17041325007791      2.39371800869247
  C   0.54666175287441      5.76582731643713      1.95652048822239
  C   -0.47086025963190      4.97283998951662      1.44479139533854
  C   -0.31237181533694      3.59788519894390      1.37806995926924
  C   0.86048122303768      2.99104468574538      1.81792003782098
  C   0.98523392442727      1.47899568290168      1.76038195290982
  N   2.35400275689020      1.02090085417403      1.78070108320603
  C   0.22637109534427      0.84315626170009      2.92615611200609
  C   3.13123102538563      0.60715233225411      0.73803909510471
  C   2.59859312000793      0.77910781214698     -0.64073514004310
  C   2.12640846386059      2.00575160533144     -1.10024123701587
  C   1.68387284802675      2.13945113506904     -2.40778213407576
  C   1.70259627498863      1.05022016884030     -3.26578335560118
  C   2.18185571624611     -0.17189864328486     -2.81559123784485
  C   2.63640877797511     -0.30390703991624     -1.51366188622334
  N   4.28697175172096      0.07259584504278      0.84385646559826
  C   4.85537416375318     -0.13816936556416      2.15431790775371
  C   6.12575331837815     -0.96990823337626      2.00716709962991
  C   5.16236596638650      1.16349166189592      2.87709143488692
  C   5.61618356542265      2.27593430607862      2.17252484421330
  C   5.89696529705722      3.46195553028681      2.83248069599665
  C   5.72643575191760      3.55789752960130      4.20758625918187
  C   5.27836887756076      2.45573499093083      4.91874090166753
  C   5.00092668092778      1.26787088171695      4.25492468505009
  H   0.52731539413856      1.13000413600733      0.83242933085772
  H   4.16151300759171     -0.71095356733337      2.79477147407061
  H   2.81259291699867      3.35564464629434      2.65172645604310
  H   2.52446959995897      5.77714296450259      2.78746833707666
  H   0.42726311138907      6.84013851012562      2.00680874942397
  H   -1.38654283581539      5.42618777325967      1.08820931132638
  H   -1.10974919114165      2.99055742336488      0.96375301136394
  H   2.79033612205724      1.02912160104696      2.68820671485111
  H   0.63343782452981      1.17245503745093      3.88414351846438
  H   0.28807437721720     -0.24407873043133      2.87713716927356
  H   -0.82440542830646      1.12913005278181      2.90750279357757
  H   2.11859482946407      2.86835812978559     -0.44645658471119
  H   1.32737677954370      3.10012090592976     -2.75535641660365
  H   1.35103055815287      1.15434483376367     -4.28409091961473
  H   2.20555611134582     -1.02337955042833     -3.48290676301685
  H   3.03015438148469     -1.24759038392977     -1.16150503746493
  H   6.86228692835895     -0.43627943029760      1.40673737472634
  H   5.90061258371645     -1.91153238040327      1.50646347238892
  H   6.56897327904027     -1.18965373981173      2.97880261503871
  H   5.73367588952331      2.20989247359328      1.09823992681695
  H   6.24817024722737      4.31852151209024      2.27143806955618
  H   5.94264667968054      4.48631955352916      4.71996863764995
  H   5.14127012201429      2.51972507850130      5.99048762536526
  H   4.65169051793937      0.40730666665576      4.81600480642367
  
  49
TS s-cis/trans-2b -> s-trans/trans-2b
  C   -0.47933478994171      0.85811702203465     -0.56617627393059
  C   -1.78594698450723      0.92292240434909     -1.01999962834058
  C   -2.53554650908815     -0.23604998174517     -1.16894907225541
  C   -1.96051185733731     -1.45676398182223     -0.86018823674937
  C   -0.64798718267891     -1.51918319141239     -0.40889717600301
  C   0.11394205339358     -0.36554284983506     -0.25599555142346
  C   1.57083411368825     -0.39913247467130      0.18610923388589
  N   1.83355068849940      0.76407413318671      1.02877024568674
  C   1.99368260515788     -1.71967584121508      0.82441761306781
  C   3.13706549189250      1.33461133677507      0.96660467751674
  C   3.11537744368942      2.79531554911611      0.66600134013695
  C   2.22439964656966      3.62738171506749      1.34235713310871
  C   2.18201711649866      4.98387295109897      1.07095463982659
  C   3.00334758994314      5.52465475637980      0.09062392179779
  C   3.86683848211840      4.70011572355947     -0.61259836541181
  C   3.92798271630372      3.34461267720118     -0.32263206962202
  N   4.15401329700183      0.60534627985474      1.12942066685549
  C   5.51197210589657      1.09462005242398      1.11630976784895
  C   6.22131406539750      0.52088572339419      2.34297658321565
  C   6.21586777241485      0.65484558333686     -0.14891320769442
  C   5.94992179881175     -0.57927582388359     -0.73498700411656
  C   6.63809863145519     -0.98313332914280     -1.86870519161723
  C   7.60146997161395     -0.16077993106521     -2.43521198601604
  C   7.87157215304188      1.07094264696005     -1.85905784061579
  C   7.18137514302520      1.47361680550709     -0.72486936766006
  H   2.17833182181152     -0.26368534689368     -0.71544170354827
  H   5.57190702539018      2.18876813240114      1.17680324678941
  H   0.09254729979668      1.76735728653174     -0.43634979701460
  H   -2.22302295921081      1.88481208038876     -1.25558788920131
  H   -3.55794836844864     -0.18592840478024     -1.52049501511530
  H   -2.53220931816202     -2.36950019230562     -0.96878062794363
  H   -0.22934334573380     -2.48865227700586     -0.17591328933997
  H   1.55018954795205      0.58737290422010      1.98458504715782
  H   1.37913800553843     -1.95649347292347      1.69630451351765
  H   3.02968295709428     -1.64941612100049      1.14693550361252
  H   1.91578728567649     -2.55493231599511      0.12755102183823
  H   1.55433650774158      3.20819048194502      2.08138571156066
  H   1.49477091355971      5.61937135798495      1.61362526878088
  H   2.95903913827353      6.58255823842115     -0.13246089344199
  H   4.49197326470068      5.10895572048386     -1.39567794488114
  H   4.59092594712075      2.70603396130330     -0.89194242194360
  H   6.18011178210669     -0.56803351436945      2.33590500500674
  H   5.74972838974302      0.87534547358028      3.26008887740535
  H   7.26815533736978      0.82376304248538      2.35774514210904
  H   5.19586978584758     -1.22379212715893     -0.30225066533925
  H   6.41905290755223     -1.94553839106500     -2.31304327206284
  H   8.13477787800399     -0.47676431738835     -3.32218409307993
  H   8.61746148204385      1.72261054390204     -2.29534639667351
  H   7.39481415137218      2.44071430178583     -0.28290017968390
  
  49
TS s-cis/trans-2b -> s-trans/cis-2b
  C   1.96409266932939     -1.69489702057419     -1.53631905765351
  C   1.29144566982179     -1.40485108757857     -2.71278696331926
  C   0.39044218232032     -0.35002057143640     -2.75658873767729
  C   0.17318898271540      0.40608674658482     -1.61525094178047
  C   0.85388318964618      0.11472562418197     -0.44093249755547
  C   1.75914099983699     -0.93800003347142     -0.38611087953254
  C   2.49878682309457     -1.29923878790215      0.89142856698253
  N   2.61076048119239     -0.21418504550651      1.82833492454737
  C   1.82384935670666     -2.48281178289140      1.58030869080185
  C   3.41499242075900      0.88951601616874      1.57465123019873
  C   3.22015971515930      1.99498911973035      2.57485579472866
  C   2.87260396656610      1.75699617728487      3.90230994650237
  C   2.72751022998815      2.81126881095906      4.79301987813120
  C   2.91774646208669      4.11528914507794      4.36362268317517
  C   3.26975939547696      4.35921714900991      3.04255700083238
  C   3.42943024076991      3.30625840732282      2.15787191078993
  N   4.21936296685274      0.99830451494421      0.64158464376687
  C   5.22069344361514      0.96719079719665     -0.33823584162818
  C   5.49692921782842     -0.41738597320322     -0.93644308216597
  C   4.88940048868893      1.95576978277766     -1.44289383840958
  C   3.68124867534532      1.87476825500961     -2.12950695878530
  C   3.39262103436367      2.76544406594564     -3.15041825333719
  C   4.30685308298972      3.74958316832335     -3.50330803846960
  C   5.51269611595286      3.83499648619946     -2.82639166219177
  C   5.79820440260912      2.94275874826257     -1.80124261091829
  H   3.51501103818001     -1.59442652595519      0.61655983126526
  H   6.16207517893138      1.31182868445241      0.11468599155784
  H   2.67189842069449     -2.51653128202152     -1.51753607622207
  H   1.47520755771444     -1.99910897312166     -3.59848051943368
  H   -0.13450584852576     -0.11853451266867     -3.67419935349496
  H   -0.52098397993832      1.23594142599200     -1.63796809796714
  H   0.68960187232953      0.73845473010858      0.42888216862063
  H   1.79523684983451     -0.04467732630078      2.39511801120219
  H   0.80477638686143     -2.23035913465814      1.88123111703903
  H   2.38227974717770     -2.78138657168028      2.46762072387740
  H   1.75750907144232     -3.33940669903247      0.91113265476593
  H   2.74689410696591      0.74218464467982      4.25918296479441
  H   2.47332984895939      2.61066470760489      5.82569239339565
  H   2.79923269157237      4.93829688875770      5.05609655507793
  H   3.42270884172732      5.37484059227831      2.70167592928141
  H   3.71518470202084      3.48858122326866      1.12932993691221
  H   4.62557838570939     -0.78921138988426     -1.47600292118474
  H   5.75135417833782     -1.12810637402942     -0.14805755719986
  H   6.33331544990795     -0.37384410957032     -1.63584286921612
  H   2.95531645487771      1.11638275167067     -1.86529256896441
  H   2.44734574466358      2.68918582266364     -3.67244545779161
  H   4.08039488851417      4.44519205836007     -4.30095175903681
  H   6.23382812671384      4.59708875393864     -3.09252371192474
  H   6.74168207161064      3.01598090273096     -1.27275729238639
  
  83
s-trans/trans-2b•1c
  C   -1.56896756755227     -3.77382928167048      1.51364422556009
  C   -2.74679283149156     -4.41604568907609      1.86910862341725
  C   -2.72309373732271     -5.74735617480601      2.25379195697966
  C   -1.51572772267282     -6.43107244291419      2.27629724351629
  C   -0.34337167781479     -5.78793591901874      1.91364689510819
  C   -0.35514771925439     -4.44908346765336      1.52900641087387
  C   0.92563867761930     -3.74599131514718      1.14298336840263
  N   1.77077107585606     -3.64102880393650      2.32778572668899
  C   1.62211203659795     -4.44409771250061     -0.02567794042212
  C   2.99972888916004     -3.02014124406149      2.28629695127329
  C   3.01210771493647     -1.70129949529937      1.59235320172212
  C   2.09586057278855     -0.72115707722391      1.96674347188740
  C   2.10243670190505      0.51784959141827      1.34666673761643
  C   3.01506223058814      0.78422428255553      0.33541491667115
  C   3.92339758749737     -0.19087085094306     -0.04817668836547
  C   3.92585285417546     -1.42778414073251      0.57921925182188
  N   3.97601363898606     -3.57121529472200      2.88472141124597
  C   5.24791325166345     -2.91898588996553      3.05211203526368
  C   5.71705771141575     -3.16019080506939      4.48805985594448
  C   6.26765742706905     -3.45196115055045      2.06236277605879
  C   6.03124015689283     -4.59245875184046      1.30395576868667
  C   6.98402052751439     -5.06032169866600      0.40942209336300
  C   8.18970368663936     -4.39344626308832      0.25817630859126
  C   8.43431952133217     -3.25056626695503      1.00757089004848
  C   7.48001167817992     -2.78654688351921      1.89896784037625
  H   0.66779451228539     -2.73359232455460      0.82292707623340
  H   5.18709999275117     -1.83161571221652      2.89906139185798
  H   -1.59427033334324     -2.73118510061296      1.21976247320360
  H   -3.68286699928412     -3.87334283488694      1.84823391449390
  H   -3.63949569804760     -6.24954265419587      2.53480483376270
  H   -1.48196151294600     -7.47005744126098      2.57783111954883
  H   0.58452157164741     -6.34790713824007      1.92788237908454
  H   1.83003955042988     -4.49793319892946      2.85995883042928
  H   1.95404968964948     -5.44641514270788      0.24715407623997
  H   2.50000225123435     -3.88169187844102     -0.34614381845141
  H   0.94977475743420     -4.53067634407831     -0.87970802509852
  H   1.38144609658283     -0.93594806828515      2.75160873705102
  H   1.39360177947537      1.27657766268404      1.65152345765984
  H   3.01757013212862      1.75018439578369     -0.15234884835299
  H   4.63517585718802      0.00985506422023     -0.83791631970009
  H   4.63962478436933     -2.18418787965685      0.27682623016392
  H   5.79392090946744     -4.22770487341876      4.68883617320117
  H   5.00402357696553     -2.73229345332547      5.19330970673162
  H   6.69059075791835     -2.70443568800644      4.67043017080031
  H   5.09314687053566     -5.11850867427125      1.41283263355965
  H   6.78033288208411     -5.95308571394694     -0.16780307975719
  H   8.93091855299846     -4.75556089046325     -0.44259017211934
  H   9.36792955825112     -2.71477785180768      0.89211350137722
  H   7.67696830704592     -1.88639746997380      2.47064165408388
  C   1.00757959973367     -9.21610167121035      1.14708502170156
  C   1.15225932268413     -9.60749507152547      2.46902973072465
  C   2.31142244688354     -9.25424682646142      3.13144257397208
  C   3.34911643533484     -8.53920246873947      2.54907084990531
  C   3.14748951866165     -8.19045943305943      1.22078067844668
  C   2.00577422052621     -8.49694905522223      0.50765009151160
  B   4.64107285794440     -8.14625895660976      3.34249639855506
  C   4.50172319467147     -7.47711104477466      4.74131568368820
  C   3.48266738468390     -6.57653707663981      5.03815268533364
  C   3.36808441177128     -5.90483813074804      6.23766375689352
  C   4.30125290642273     -6.17020712328903      7.22563025090791
  C   5.32283108678875     -7.08367713357021      7.01293314746950
  C   5.39808557968508     -7.70353327428177      5.78367963982065
  C   6.03550997803859     -8.39856466071379      2.69625938189488
  C   6.29103162081794     -9.50119028800986      1.88249124845735
  C   7.49556317087567     -9.73277452394369      1.25148747157231
  C   8.51297345343500     -8.80604043426804      1.42155352923490
  C   8.32967520975627     -7.68852573786365      2.21826777634895
  C   7.11105843238460     -7.52455394224904      2.84511211465782
  H   0.10582721302491     -9.47181838389028      0.60788767972992
  H   0.38793046737155    -10.17934354677524      2.97664729647753
  F   2.45650715511277     -9.64572986777480      4.40141527037061
  F   4.10040546115237     -7.48071922695839      0.60139431555889
  H   1.90261627643528     -8.18009554124523     -0.52081732098491
  F   2.55841603232955     -6.33102853295093      4.10381658364111
  H   2.56779832143547     -5.19450378448625      6.38878567109884
  H   4.23027010723901     -5.66167701495343      8.17736763665185
  H   6.04723478731308     -7.31096641568123      7.78225412901671
  F   6.37306070018427     -8.59607213242435      5.59549107367250
  F   5.32548792597784    -10.41163809299515      1.72545673577859
  H   7.63061986607375    -10.61703340170771      0.64467445462354
  H   9.46238932565987     -8.95990131412057      0.92681864825454
  H   9.10643029572716     -6.94858933568927      2.34878846793130
  F   6.95560791933165     -6.44648795618736      3.61153838974815
  
83
s-trans/cis-2b•1c
  C   2.82993916564757      2.97940851929216     -0.04862361415067
  C   2.48818496725500      4.31901537590970      0.08019464588308
  C   1.21962631164969      4.75674106111735     -0.26624353340412
  C   0.29019404862445      3.84421189468973     -0.74582621596497
  C   0.63196319362280      2.50725868876308     -0.87022753941666
  C   1.90257423703682      2.05800983353182     -0.52176486968584
  C   2.22519738496777      0.57822486351208     -0.63700799584600
  N   3.64113108889414      0.30704840748967     -0.68936851832180
  C   1.61368081156639     -0.18265248731616      0.54070631356452
  C   4.41971821989446     -0.00746965852646     -1.76672308522179
  C   3.83558715110935      0.15101995439362     -3.12541346440039
  C   3.15046206924065      1.30018297839846     -3.51022207894779
  C   2.63753157448122      1.41192860828902     -4.79450278062839
  C   2.80594403395056      0.37924325219316     -5.70389638940759
  C   3.51401964988145     -0.75585808853284     -5.33453681709705
  C   4.03379075484392     -0.86515313379619     -4.05618484169626
  N   5.62040287452676     -0.44033193971914     -1.70178426896976
  C   6.22748358412570     -0.65848390140742     -0.40848010234711
  C   7.56009548145272     -1.37520309605870     -0.59624904396428
  C   6.42345039567552      0.63328944834663      0.36763726248426
  C   6.84705480489220      1.79083885761643     -0.28143392463343
  C   7.00050589503677      2.97585794339085      0.41992570488315
  C   6.73120796188464      3.02635406556414      1.78200851402819
  C   6.31811332959708      1.87852002437027      2.43933914398954
  C   6.16869708146925      0.69108943261340      1.73397994043601
  H   1.77381041078811      0.19699814683626     -1.55553084673784
  H   5.58871378218064     -1.31321640221727      0.21008272768955
  H   3.83474002927505      2.66633171737333      0.20900077609812
  H   3.22380703148557      5.02243710430968      0.44867329119063
  H   0.95782246439689      5.80228304173431     -0.17004258521971
  H   -0.70011258797366      4.17500122753901     -1.03068076203056
  H   -0.09790195381362      1.80230645313183     -1.25351850647654
  H   4.11434255452297      0.35021433961238      0.19864775662419
  H   2.03443518070923      0.16331178309929      1.48699808894463
  H   1.80127010381635     -1.25237565257392      0.44737554329191
  H   0.53698370875825     -0.02469360470539      0.58928636192151
  H   3.02464417485842      2.12063981823494     -2.81601831555188
  H   2.10437648986736      2.30944478247836     -5.08104070693507
  H   2.39748445420208      0.46182728256847     -6.70317299804815
  H   3.66891081689851     -1.55422042259166     -6.04725973211436
  H   4.60043660744011     -1.73769488871308     -3.76386443412536
  H   8.25769551192076     -0.75844637822793     -1.16121807964110
  H   7.40999328395358     -2.30456952982532     -1.14514373268950
  H   8.01513247200333     -1.61224604536883      0.36608884545857
  H   7.04860987153041      1.75477545488034     -1.34423831616631
  H   7.33024737555934      3.86750061041837     -0.09784641786629
  H   6.84559894539823      3.95461750578446      2.32655852081970
  H   6.10866217974965      1.90597820513583      3.50089880358045
  H   5.84571732563484     -0.20564656922775      2.25284036960567
  C   6.76417259529370     -5.06574473712900     -6.71655586314911
  C   7.84526177414427     -5.72354338738455     -7.28346852624798
  C   9.10745818090487     -5.15256047021042     -7.27293305828058
  H   7.70010680512747     -6.69295205288570     -7.74015846262858
  C   6.97956609817236     -3.82632951679812     -6.15058171016229
  H   5.77547735357637     -5.50315477588669     -6.71281465784335
  C   8.21799862509459     -3.20307393183519     -6.09730278563849
  F   5.93505274830191     -3.20027689910354     -5.59098919475043
  C   9.25884733599220     -3.91677515213688     -6.67471023301488
  B   8.45480867206170     -1.82009134433457     -5.40157524483489
  F   10.47505965844362     -3.35897705582567     -6.67939383914620
  H   9.95744186219603     -5.64964726842288     -7.71897192544126
  C   7.56574758188639     -0.59368349310000     -5.72736837860016
  C   9.60720934838827     -1.73916127460649     -4.34974640876547
  C   6.92559069658090     -0.42708502861719     -6.95787461685158
  C   7.31035963410881      0.41970417764203     -4.80090964423202
  C   6.09517881155553      0.62969661966055     -7.25865731403369
  F   7.15227883742776     -1.32593610508267     -7.92042145577098
  C   5.85553929863582      1.57681012426113     -6.27408253098583
  H   5.64265769651758      0.70470905795536     -8.23737068881824
  C   6.45624929499687      1.47866912247835     -5.03260497821825
  H   5.18420177106883      2.39956166624818     -6.47646710202876
  H   6.27173899496982      2.20561671517122     -4.25498614639936
  F   7.91243179088555      0.37008769726335     -3.61573995793516
  C   9.73086030553896     -2.66992293461493     -3.32864180764828
  C   10.58405894987311     -0.75322017399094     -4.37188739495502
  C   10.72915846398650     -2.63808770008841     -2.37508938125784
  F   8.80331172966478     -3.63150394910284     -3.23790270442217
  C   11.67674876721116     -1.63066765135476     -2.45569527163195
  H   10.75549941977694     -3.37942785594934     -1.58892305887340
  C   11.61796474587730     -0.67743245382524     -3.46182176200195
  H   12.47144032683968     -1.58505963736330     -1.72385061171161
  H   12.35499074831136      0.10931959079943     -3.53872063522782
  F   10.52913692709796      0.15888602135944     -5.34883069227871
  
  83
s-cis/trans-2b•1c
  C   0.82110468476578     -1.74866653838270     -4.11358201505582
  C   -0.19105834540081     -1.09789306492971     -4.79720902103131
  C   -1.48617757072217     -1.60193655765475     -4.77434541118933
  C   -1.75294056373960     -2.75814777970817     -4.05972713319520
  C   -0.73330006897792     -3.40922538278260     -3.37471772200728
  C   0.56551960471783     -2.91643967098320     -3.39332966852532
  C   1.71646380154633     -3.58087559730323     -2.66190967855024
  N   2.19511742384994     -2.70575157331474     -1.60455499113148
  C   1.41207523513119     -4.96691316624317     -2.11413826535115
  C   3.35065219522721     -1.97800923504344     -1.71093493905338
  C   3.51298687621326     -0.99109437799832     -0.60276857025291
  C   3.52855734011477     -1.41401056879537      0.72268435849674
  C   3.67714932350760     -0.49332650603032      1.74939147620494
  C   3.79740281671548      0.85755408735424      1.45891151790882
  C   3.77318191400464      1.28535460284607      0.13904661726820
  C   3.63522269831432      0.36595084098200     -0.88881441273817
  N   4.16098311297932     -2.17930830221197     -2.66671479466678
  C   5.43054034054633     -1.50796949194921     -2.75650056094313
  C   6.53534883267085     -2.55470205346281     -2.89850278196196
  C   5.43820666163598     -0.56993526461612     -3.94549161289046
  C   4.73709820508254     -0.88130951809674     -5.10647755313467
  C   4.77116714010997     -0.03497635013394     -6.20384463060565
  C   5.51408608500202      1.13683256583629     -6.15897875752918
  C   6.21607487469991      1.45670800732783     -5.00636430854263
  C   6.17480112907486      0.60842926739581     -3.90812707672452
  H   2.54224916631693     -3.67538821873135     -3.36810189566359
  H   5.66432394763078     -0.91191763490638     -1.86377448980497
  H   1.83005030673438     -1.35504703662966     -4.15024923386486
  H   0.03276301863327     -0.19958065740450     -5.35782290983680
  H   -2.27840660333006     -1.09595895258708     -5.31051371307886
  H   -2.75831369200558     -3.15856498390853     -4.03156317137553
  H   -0.96556794416000     -4.31841911232023     -2.83572156640753
  H   1.48536152645710     -2.30962174798629     -1.01012107886226
  H   0.64006408056955     -4.94920761621688     -1.34236939844390
  H   2.31393956318344     -5.38803093694894     -1.67336932130616
  H   1.08602288688269     -5.63752771667864     -2.90992703293630
  H   3.43685079505110     -2.46924128420907      0.94788167808960
  H   3.69853808822187     -0.83091933612887      2.77740488985198
  H   3.90953568286158      1.57648566909111      2.25969609100375
  H   3.86186356486732      2.33890871881763     -0.09112653013050
  H   3.62109717066759      0.70136355454826     -1.91897364747531
  H   6.37705185514140     -3.17359322321576     -3.78017936507480
  H   6.55158431792349     -3.20586923674543     -2.02354724342986
  H   7.51209589971079     -2.07854344975967     -2.98929340710898
  H   4.15129734995802     -1.78964394836725     -5.13932542709901
  H   4.21710843808122     -0.29514785326483     -7.09693750569607
  H   5.53984490137645      1.79999048425225     -7.01397567519806
  H   6.79279787384517      2.37182699960522     -4.95858521676759
  H   6.71887865708503      0.87065775796316     -3.00727662364259
  C   0.72108540471251     -4.37120627336314     -6.40531492013651
  C   0.29517544900301     -5.67382294215280     -6.20258775930329
  C   1.19399868950603     -6.72920074785630     -6.22395157874277
  H   -0.75383973250338     -5.86512521094744     -6.02212188935457
  C   2.06363139461602     -4.15559486855467     -6.63313417093017
  H   0.02986002973705     -3.54090039250602     -6.37757888240058
  C   3.02521102826271     -5.16296412667549     -6.65187428362910
  F   2.46666309567881     -2.89175372931625     -6.81226411131479
  C   2.52723385060716     -6.44603258133129     -6.44116025880250
  B   4.54300902799384     -4.88514682667692     -6.87487274836862
  F   3.38205635708223     -7.47319958314761     -6.48333264128604
  H   0.87245092748639     -7.75120237948832     -6.07925200051036
  C   5.01209332266331     -3.80243396538143     -7.89387351480634
  C   5.60438689955346     -5.68632767068838     -6.05737689686472
  C   4.38710063447212     -3.60680347878311     -9.12271929657176
  C   6.08626154096189     -2.95325425354667     -7.64287577604289
  C   4.77184320391228     -2.65079425432606    -10.03950882046068
  F   3.37400651864707     -4.41405591427049     -9.45228914507244
  C   5.83591612411816     -1.82251283271559     -9.71424772121177
  H   4.25393192591141     -2.56207369991512    -10.98423076363833
  C   6.50234962383966     -1.96133169036952     -8.50843130378526
  H   6.15066856643207     -1.05914922173067    -10.41286835970951
  H   7.32306638500463     -1.31320926051572     -8.23590159229490
  F   6.73729318532191     -3.07578302474545     -6.48490707998576
  C   5.48017725720065     -5.92426217536943     -4.69348203484342
  C   6.75444753962081     -6.20590617938374     -6.64062320483021
  C   6.42205929951364     -6.59642386329524     -3.94087065272962
  F   4.40364185779359     -5.44583572392285     -4.06153389925031
  C   7.54529673581448     -7.08972055442076     -4.58518473096930
  H   6.27506598352491     -6.72849582869408     -2.87817578154222
  C   7.72053074350965     -6.90645250518731     -5.94802944044297
  H   8.29430783917659     -7.62578687302205     -4.01849038307694
  H   8.58580705547025     -7.29730601904060     -6.46451859849730
  F   6.91891276458095     -6.04632385202873     -7.95825173413281

85
TS s-trans/trans-2b...H...H...1c
  C   -1.20910495098926     -3.35665744847297      1.83438427960716
  C   -2.37019491383674     -3.88918668682456      2.37612133667749
  C   -2.45254091645105     -5.24731219886803      2.64088284250607
  C   -1.37089137060957     -6.06809476728354      2.35566326224790
  C   -0.21676763571155     -5.53431588727974      1.80589962308056
  C   -0.12218880467752     -4.17071977872040      1.54150042333647
  C   1.14172682028820     -3.58358284042850      0.95705322718406
  N   2.21073105776574     -3.72132456857293      1.93786678967068
  C   1.49375096369928     -4.21018431073848     -0.38966609965628
  C   3.40451387311415     -3.08527474507071      1.90970447582673
  C   3.46163966644370     -1.81385182721493      1.13426897202670
  C   2.71608982033256     -0.71299857533699      1.54415211456095
  C   2.79559492072796      0.48103503058116      0.84492791235764
  C   3.61240078010256      0.57816703869519     -0.27278654058108
  C   4.35544279812324     -0.51829367556873     -0.68443422217026
  C   4.28581403154553     -1.71116864209673      0.01908717551142
  N   4.39366376783086     -3.55611544198758      2.57395740845905
  C   5.62155868728694     -2.80745485137126      2.74584713356514
  C   6.06657308034917     -2.91877231179667      4.20295601715851
  C   6.71824549867381     -3.28831813150088      1.81904426208353
  C   6.85975395733610     -4.63094490320244      1.48607210746352
  C   7.90339992341738     -5.05236701614835      0.67570398765111
  C   8.81883745383956     -4.13590907840953      0.17960083947397
  C   8.68222898598176     -2.79305370219659      0.49985542236786
  C   7.63895389086752     -2.37606897995873      1.31312143242329
  H   0.96729938904317     -2.51834208850207      0.79413892340601
  H   5.46132733598617     -1.74295996537633      2.53554017282357
  H   -1.14889449049118     -2.29302380805358      1.63577432461722
  H   -3.20867684224592     -3.24096042275719      2.59472177706211
  H   -3.35510964303838     -5.66468951349458      3.06750357416565
  H   -1.42063515096111     -7.12947371342605      2.56011839944601
  H   0.60930953886997     -6.19779396657751      1.57911419239651
  H   2.17746665650251     -4.53880316588551      2.52908043724457
  H   1.69712086543893     -5.27550374255613     -0.29061008685935
  H   2.37640041583372     -3.73544439440607     -0.81890021955914
  H   0.66922719684033     -4.08656027002414     -1.09197312668175
  H   2.08045160588543     -0.79197344609270      2.41777357362337
  H   2.22043393553091      1.33662651652456      1.17321413072345
  H   3.67201067139216      1.50954637493153     -0.82019928150384
  H   4.99648753241817     -0.44578335136562     -1.55279289160780
  H   4.87913330051512     -2.56153505921639     -0.29264841569978
  H   6.26071223001363     -3.95417608487324      4.47470911264884
  H   5.29479347457500     -2.53022045433316      4.86810788987311
  H   6.98081190457210     -2.34847024473453      4.36773389556055
  H   6.14959583801497     -5.35868053695586      1.85127968672850
  H   7.99574933058384     -6.10358779504735      0.43489269569053
  H   9.63109558130018     -4.46459525970849     -0.45555885979684
  H   9.38639988845740     -2.06761411061814      0.11295591709056
  H   7.53351361942030     -1.32385045619171      1.55294959388560
  C   1.22797129631580     -8.68886196163848      0.33604155221222
  C   1.02365259579840     -9.12825042506090      1.63228994863190
  C   1.93974878039205     -8.76814977923670      2.60511121010340
  C   3.06096765271317     -7.97948035404960      2.37121598405847
  C   3.21037733351160     -7.58627899443988      1.04533706079655
  C   2.33298659916685     -7.91055098796813      0.02919691809383
  B   4.12322817731443     -7.64757963588873      3.50561945800330
  C   3.60785539739071     -7.52746424440264      4.99847817321148
  C   2.52756157153294     -6.73118101798512      5.35868083841009
  C   2.04839408069421     -6.59287685382616      6.64451427284544
  C   2.66516715410275     -7.31589653503383      7.65305929926952
  C   3.72809680695685     -8.15362049645222      7.36357168872543
  C   4.16653212792980     -8.23621899043154      6.05512657031878
  C   5.64661933617513     -7.99035690389954      3.23353270235982
  C   6.07212900596384     -8.95486551361732      2.32647427656560
  C   7.39901988303990     -9.23745119078858      2.05770926806500
  C   8.37679503153660     -8.52490094051325      2.73009105874968
  C   8.02535028888735     -7.56437881057905      3.66464746603818
  C   6.68426729191893     -7.34177214116101      3.89721069248356
  H   0.52732783947048     -8.95930398354905     -0.44182873691143
  H   0.18086287468719     -9.75442714932112      1.89085628102514
  F   1.73395360414447     -9.25021660543136      3.83476092881098
  F   4.27418927991611     -6.84346855645059      0.71677723340004
  H   2.52320450723212     -7.57157318351784     -0.97988805487562
  F   1.89392401334900     -6.04217532637540      4.39454468081605
  H   1.20845678490882     -5.94227477444232      6.84431452525642
  H   2.30786027203410     -7.23214872866602      8.67025084411166
  H   4.21204347124166     -8.73934850194281      8.13264469893086
  F   5.17244603612560     -9.08117762146740      5.80251685617764
  F   5.15705437891753     -9.68764462194770      1.68136069768559
  H   7.65165927137677    -10.00614731268068      1.34064488474802
  H   9.42086356865078     -8.72445771825933      2.53117465041689
  H   8.77115285085159     -6.99905505642615      4.20536973225762
  F   6.36697788493698     -6.42279930273781      4.81786131535250
  H   4.26198687433543     -6.00709277733322      3.23648878926800
  H   4.31218850657020     -5.19367174396254      3.06958663647637

85
TS s-trans/cis-2b...H...H...1c
  C   4.01507750293929      3.31455486027083     -0.31437420692288
  C   4.08353284127850      4.69914313595594     -0.24109736430236
  C   2.99116178825032      5.47568885278578     -0.59320737619363
  C   1.82468443338646      4.85879129692312     -1.02330967685355
  C   1.75718759286529      3.47688754573498     -1.09432871236379
  C   2.84831688016910      2.68946635194990     -0.73895105067104
  C   2.71747418494576      1.17910870288762     -0.79344243053210
  N   3.99442707737999      0.50427819355971     -0.88294979912388
  C   1.97704783320095      0.66763552132519      0.44246164075643
  C   4.60301651045874     -0.02558008604184     -1.96995141157603
  C   3.98389840363399      0.21182735569906     -3.29592782934401
  C   3.66305780793716      1.49654557414988     -3.72928652825413
  C   3.09042895563768      1.68293244027817     -4.97548227659343
  C   2.85159635589016      0.59625182235613     -5.80487149656898
  C   3.18861750831501     -0.67991238846595     -5.38495908700557
  C   3.74616001190896     -0.87203990019149     -4.13033931099267
  N   5.67361153004199     -0.74089794500732     -1.91214884289135
  C   6.27084353543294     -1.01682530503667     -0.61915263287249
  C   7.40379925562741     -2.02041818095066     -0.77334503055566
  C   6.79090820511092      0.23746746792438      0.06396466287391
  C   7.44825196073197      1.22344963595455     -0.66717562061492
  C   7.92520412919514      2.36225121598254     -0.03758192750236
  C   7.75191353936178      2.53577816476551      1.32961084158293
  C   7.10404526697223      1.55688632385180      2.06620081550908
  C   6.62972361647833      0.41470827142586      1.43435661276914
  H   2.13228021665172      0.91184116951273     -1.67505188086407
  H   5.51545267400721     -1.47041966142168      0.04353932993177
  H   4.89182131999146      2.73380597418799     -0.05380135852500
  H   5.00125867113543      5.16830553107763      0.08867170789340
  H   3.04863270551764      6.55478476103916     -0.53958835485156
  H   0.96859548994748      5.45517389773790     -1.31059833947400
  H   0.84592765762191      3.00313198599175     -1.44247142276062
  H   4.49826826258980      0.44964160314102     -0.01230356992085
  H   2.53464519931850      0.89539000961255      1.35319123031065
  H   1.82700845962743     -0.41055314997890      0.38576226769189
  H   1.00316192344428      1.14635377516978      0.53299292143795
  H   3.87411404290796      2.35482136470153     -3.10486148164419
  H   2.84705566160381      2.68386665014561     -5.30689811942095
  H   2.42000598467802      0.74727289048604     -6.78531021841687
  H   3.02502549699952     -1.52968366434420     -6.03312793852415
  H   4.00007246659361     -1.86548561654852     -3.79302334558641
  H   8.22029350532537     -1.58593471671753     -1.34763682753769
  H   7.06093972569413     -2.92167930440429     -1.27898677485337
  H   7.79608065142968     -2.29943278945920      0.20436875055036
  H   7.57614456253173      1.10368026132670     -1.73522114138699
  H   8.43372033951994      3.12006317444497     -0.61927734733615
  H   8.12189249967103      3.42816466814413      1.81706570201566
  H   6.96444932201489      1.68065646099044      3.13218038034794
  H   6.12592547500385     -0.34959511084636      2.01710942664929
  C   6.17637625733754     -5.29322458907734     -6.10661473016494
  C   7.28134185327929     -5.94322987057654     -6.62959665532471
  C   8.48948147670231     -5.27725782735747     -6.74142659709470
  H   7.19705982323775     -6.96872051092714     -6.96218737028367
  C   6.31843662989639     -3.98140755915370     -5.69866627131337
  H   5.21725286179759     -5.78537468691697     -6.02317864424464
  C   7.50404789468019     -3.26384911212576     -5.74486174097265
  F   5.21767046570022     -3.37167950658527     -5.23024005980756
  C   8.56435225891878     -3.96930829753540     -6.30222173016403
  B   7.68099665346872     -1.74663795906358     -5.28308672747206
  F   9.73719048430405     -3.34155008290042     -6.46327587622180
  H   9.36200354211228     -5.75415552827969     -7.16594186736837
  C   6.91575449255485     -0.62176278072401     -6.10208656389235
  C   9.06569921731655     -1.40216826650882     -4.57508992820402
  C   6.47566499816772     -0.79324249382064     -7.40947656616759
  C   6.68736722673195      0.65444485250089     -5.59553729722843
  C   5.86896179566706      0.19653021263827     -8.16376936552278
  F   6.66955348450919     -1.96956856088222     -8.01768555418333
  C   5.68179311955010      1.44183450167100     -7.59404968692524
  H   5.56735398500668     -0.01214637107166     -9.18091250140130
  C   6.09179210255952      1.68243850428735     -6.29293835824442
  H   5.21622064184966      2.23245330378285     -8.16694964249714
  H   5.95672231036500      2.64704682269714     -5.82501783213352
  F   7.08574224902354      0.91870105106098     -4.34308187422078
  C   9.59969369134871     -2.23157336407740     -3.59331921116463
  C   9.87791260109303     -0.32178573909343     -4.89884074156788
  C   10.79041704850651     -2.00494204930943     -2.93261217010958
  F   8.91405767696390     -3.33164880936213     -3.25054104117092
  C   11.53302919897424     -0.88978387108594     -3.28507451449511
  H   11.12773534426132     -2.69418127607634     -2.17094086722592
  C   11.08412333007911     -0.04179075849080     -4.28177658707365
  H   12.47205119660008     -0.68826429603374     -2.78796669184593
  H   11.65832888512416      0.82068168890748     -4.59071091030582
  F   9.50852863757855      0.49867784545257     -5.88873311797478
  H   6.76677764159252     -1.77438203806418     -3.95043815275602
  H   6.39961788216413     -1.40224466997476     -3.27979411073884

85
TS s-cis/trans-2b...H...H...1c
  C   -0.04860195335313     -1.70987489372314     -3.89132997686558
  C   -1.30509311775126     -1.39599423722469     -4.38020855491894
  C   -2.34833499555209     -2.30437984918697     -4.25753626370574
  C   -2.11994117514659     -3.52240436314822     -3.63936866073229
  C   -0.85847943826753     -3.83339626387374     -3.14909721206582
  C   0.19319207634206     -2.93444814589183     -3.27014490252910
  C   1.59414263274190     -3.25127158148984     -2.78500973343454
  N   2.07014496601100     -2.12593314286096     -2.00033525364871
  C   1.72370236197650     -4.54934372878256     -2.00025998639189
  C   3.31877481382691     -1.62517634657402     -1.98080992956552
  C   3.48919121773873     -0.56061441328768     -0.94606235326390
  C   3.37689955014314     -0.88791925689525      0.40145770224329
  C   3.52176294846135      0.09281560020888      1.37099428149569
  C   3.76392628337476      1.40618263284350      0.99759670803764
  C   3.86700106559234      1.73627432058329     -0.34619520890260
  C   3.73380747867483      0.75747182364554     -1.31814019794325
  N   4.25419443554730     -2.02621107326394     -2.76472230861503
  C   5.59968971417913     -1.50304553842119     -2.62389416969880
  C   6.59357661820421     -2.66150078600828     -2.70476577315916
  C   5.89730495873483     -0.41302851069665     -3.63650229746192
  C   5.06219466676090     -0.13444425293788     -4.71200340035066
  C   5.37015551237455      0.88533669914347     -5.60266923222383
  C   6.51399260968181      1.64698086275163     -5.42921655516828
  C   7.35200659158156      1.38069621290003     -4.35491371331393
  C   7.04254056066645      0.36201656855523     -3.46941299407456
  H   2.23727302759810     -3.32864363093321     -3.66185585507388
  H   5.72674959962702     -1.05129195080018     -1.63304053546635
  H   0.75868232944565     -0.99695052297125     -4.00245025012287
  H   -1.46967737586306     -0.44252126990331     -4.86482498380943
  H   -3.33102287501135     -2.06141604912254     -4.63982497651570
  H   -2.92491886705618     -4.23836699753228     -3.53640755462023
  H   -0.70301567300513     -4.79636535394943     -2.68257755774909
  H   1.40919694709627     -1.70556963147697     -1.36853573560261
  H   1.06778741933371     -4.55884986674392     -1.12823526078364
  H   2.74944521964621     -4.66865396827975     -1.65851661566308
  H   1.48702329714387     -5.41000836891927     -2.62503802022589
  H   3.19338235179560     -1.91474415340001      0.69356023377670
  H   3.44527159186173     -0.16972229996083      2.41768624196444
  H   3.87359206841210      2.17242498178692      1.75348001194825
  H   4.05498565376802      2.75979302083656     -0.64138049410381
  H   3.82650373725385      1.01679085552156     -2.36497910894943
  H   6.53621447985563     -3.18015008686911     -3.65751991374984
  H   6.39135979293053     -3.38114580893350     -1.91130549949039
  H   7.61489395939860     -2.30209108948474     -2.58240383101071
  H   4.16622778945450     -0.71895499934512     -4.87581006625182
  H   4.71332268703501      1.07280356286818     -6.44187416467150
  H   6.75151833140454      2.44296345601361     -6.12285616930311
  H   8.24602951017270      1.97173058999139     -4.20331015700772
  H   7.69942810230383      0.17144835302014     -2.62813233562109
  C   0.44983229365098     -4.17903812262338     -6.28745826848703
  C   0.15034453650460     -5.53190388591017     -6.30174636101630
  C   1.16449708397870     -6.47272278447425     -6.27975454151542
  H   -0.88244403016416     -5.85095329203972     -6.33380428490736
  C   1.77715242096686     -3.80914083377677     -6.24402432389833
  H   -0.32749178955784     -3.42769590269249     -6.30168706708677
  C   2.84935730950219     -4.69505622676843     -6.20122676828060
  F   2.04820122629341     -2.49241951022417     -6.22609942159435
  C   2.47611537314495     -6.03295989079412     -6.23447265997539
  B   4.36090599517772     -4.19798192242440     -6.17995385561268
  F   3.42710024439157     -6.97462428963831     -6.25449681366641
  H   0.95337381341603     -7.53286432091318     -6.30746660455706
  C   4.80854408937346     -3.12342597359729     -7.26815278984814
  C   5.47369177388797     -5.19159305951600     -5.62195929341444
  C   4.16309940095482     -2.93705567706560     -8.48628808880079
  C   5.92609370053875     -2.31344421743017     -7.09840764517512
  C   4.54546639117999     -2.00897748181497     -9.43746847875948
  F   3.12009016034322     -3.71674710968215     -8.79732358139739
  C   5.64583154034216     -1.20963328512774     -9.17973954111063
  H   3.99105816136056     -1.92754820327435    -10.36213857120989
  C   6.35364561309505     -1.35917466647981     -7.99920391889627
  H   5.96036264329909     -0.47454642799795     -9.90813326382469
  H   7.22102165125611     -0.75521828154797     -7.77277074354626
  F   6.65168263063088     -2.46193676742064     -5.98383370142557
  C   5.41526530920959     -5.75940202279140     -4.35550160337492
  C   6.57532783782133     -5.59426123896695     -6.36720646681420
  C   6.36846011442241     -6.60549828128578     -3.82623564733301
  F   4.36039205407298     -5.46831731787274     -3.57767602457798
  C   7.45363879918425     -6.94591751645384     -4.61741576416214
  H   6.25305128640518     -6.99505022106726     -2.82426531068170
  C   7.56054233559693     -6.44721197874405     -5.90361346436513
  H   8.21385038386296     -7.61177134825078     -4.23246268027003
  H   8.38763813461790     -6.71432186861365     -6.54661349940730
  F   6.69425917157162     -5.16423565559435     -7.62866819319327
  H   4.24751424143110     -3.21662972755749     -4.93847727192319
  H   4.19612161109093     -2.85577379734508     -4.14349990153007

85
[s-trans/s-trans-2b-H][H-1c]
  C   0.01851318846636     -3.05209678221664      0.61398565774705
  C   -1.21632062450655     -2.95668521108408      1.23896790106374
  C   -1.71505100112153     -4.03601593172959      1.95210884626234
  C   -0.97773068182176     -5.20922922581043      2.03080271547553
  C   0.25197463437093     -5.30563908938761      1.40032663162756
  C   0.76142493992682     -4.22397383386985      0.68946254852473
  C   2.09226937343579     -4.31274473361947     -0.02195634468685
  N   3.19156119889088     -4.66301489310793      0.88325745681321
  C   2.06218098750104     -5.31626736750891     -1.16657620316269
  C   3.84926270431360     -3.81771125138139      1.64540847090780
  C   3.49932371426822     -2.37892389770970      1.59772724552911
  C   2.50316384995174     -1.91788711253013      2.45053917723461
  C   2.15708763812809     -0.57619178358367      2.43009293142168
  C   2.79566993308048      0.29359364260557      1.55787259085930
  C   3.78603949369642     -0.17390666303258      0.70591810524861
  C   4.14554098023937     -1.51236163955770      0.72563264342536
  N   4.80066759766190     -4.21924815674601      2.45609494462470
  C   5.65789055675196     -3.33893630641758      3.25206947420756
  C   6.32001720395145     -4.15390125906906      4.35502211104804
  C   6.68101745530895     -2.64147516859955      2.38455454672275
  C   7.43055657550307     -3.35091831681584      1.45125359919882
  C   8.37102286300882     -2.69928265302955      0.66845784137013
  C   8.57805257032411     -1.33436239396605      0.81390811827786
  C   7.84085283973916     -0.62462544920273      1.74924998022537
  C   6.89609284482664     -1.27717556814502      2.52738356040088
  H   2.32324508618439     -3.33035884004208     -0.43763660611879
  H   5.02185349882710     -2.58251447018539      3.71805953117415
  H   0.41115102494594     -2.20148278056521      0.06846070697900
  H   -1.78508517306415     -2.03855647605163      1.17095281546363
  H   -2.67584623661465     -3.96441810685054      2.44480164787775
  H   -1.35427974756007     -6.05849750207564      2.58488715286088
  H   0.80428255257955     -6.23430721764342      1.47297573728005
  H   3.38977755796451     -5.65326136987195      1.02318477190161
  H   1.81971451100828     -6.31886297231881     -0.81696787105491
  H   3.01963151184754     -5.35367080765488     -1.68628669234026
  H   1.29369502738099     -5.02386538801260     -1.87957794356940
  H   1.99846395760549     -2.60770615155884      3.11489703896690
  H   1.38110133837886     -0.21443885731367      3.09070173702790
  H   2.52070161974971      1.33987913570870      1.54186668544763
  H   4.28832662427610      0.50437844815574      0.02988811649422
  H   4.93045230207061     -1.87534489772093      0.07468095424366
  H   6.93422655639943     -4.95517318840358      3.94503400945821
  H   5.58021847812177     -4.59179434141647      5.02354072800990
  H   6.96883581223686     -3.50411093208435      4.93938517949862
  H   7.28530058374384     -4.41813573657209      1.33135472885832
  H   8.94734800271510     -3.26095329554912     -0.05484648289131
  H   9.31263814500177     -0.82808594860223      0.20178579899982
  H   7.99505143843951      0.43967141181727      1.86919585845258
  H   6.30614152774548     -0.71435458576630      3.24139949390628
  C   0.10320701136252     -9.23909461423666      1.37316449074088
  C   0.21921572758872     -9.04272179391193      2.73923363925706
  C   1.42000032989102     -8.57469436748758      3.24796939915032
  C   2.53055846171500     -8.25503798901981      2.47868504675141
  C   2.34306700888151     -8.49322681100065      1.12390667166821
  C   1.18024501416093     -8.96804225051621      0.54448506590984
  B   3.94106124483046     -7.64424935163180      3.00949557608370
  C   3.87311953017105     -6.96002380756085      4.48786302525841
  C   3.05275592157844     -5.86622787442647      4.73590571652426
  C   2.96105689837229     -5.17563977972302      5.92857989483713
  C   3.74451160530174     -5.60181294490725      6.99008685527826
  C   4.58374611140699     -6.68928823680938      6.82738928379860
  C   4.61804235986263     -7.33384590455063      5.59976093862601
  C   5.16715807220268     -8.68100229686764      2.78886387646934
  C   5.06085384245130    -10.05236445434272      2.97459848637010
  C   6.07670569424965    -10.96166270403021      2.74340857040109
  C   7.30286181681431    -10.48732272842375      2.30739609366367
  C   7.49000646649086     -9.12832658825624      2.11808112051459
  C   6.42454654845702     -8.28407912423355      2.36733685886497
  H   -0.82207448592790     -9.61157371832170      0.95530499597453
  H   -0.59876989780950     -9.26623923461494      3.41102325662647
  F   1.48979326520902     -8.43243683654365      4.57821809603434
  F   3.36560612029811     -8.21540708088581      0.28468028895356
  H   1.12756078570511     -9.12814508454698     -0.52415997845283
  F   2.27461622985864     -5.41307538407305      3.72535028218622
  H   2.28058467702420     -4.34014165826376      6.02563442871382
  H   3.69663953387052     -5.08985987174923      7.94155907711148
  H   5.20004294437894     -7.05127027473208      7.63914398621061
  F   5.44047273259642     -8.38647527726124      5.51379011805809
  F   3.89735693178058    -10.54366400346967      3.42618586558059
  H   5.90734212710466    -12.01654746905285      2.91142368804421
  H   8.11543338381377    -11.17653047984022      2.12201873289015
  H   8.43950370830320     -8.72900925480744      1.78819147022050
  F   6.66041655164000     -6.95762867322276      2.18442498333939
  H   4.17177347858575     -6.71988570008529      2.22941002244251
  H   4.95108841189907     -5.22625246049888      2.53133842860460

85
[s-trans/s-cis-2b-H][H-1c]
  C   3.66919454397887      3.36622659595372     -0.71613879787666
  C   3.58335964299755      4.73857622288919     -0.89930603933179
  C   2.50177757701555      5.28964609783781     -1.56899037583065
  C   1.50397645200406      4.45983745470043     -2.05875673495120
  C   1.59174700529582      3.08856528317011     -1.87778111562800
  C   2.67240293249079      2.52947083373035     -1.20500571232159
  C   2.70788103780120      1.03278105535317     -0.98576191833939
  N   4.06614138132780      0.50687023241834     -0.96801573164567
  C   2.03076033495335      0.65878581140341      0.32998800668800
  C   4.72540529034727     -0.05775835545137     -1.96764807443835
  C   4.12358716000402     -0.14373040472724     -3.30912712467396
  C   3.71919150198164      1.00551523470439     -3.98279591515162
  C   3.15481577027498      0.88915044008366     -5.24036465517981
  C   2.99541636659528     -0.36009718057814     -5.82288761674311
  C   3.42135179924124     -1.49960652920705     -5.16003624147954
  C   3.98848121953566     -1.39478855397627     -3.90193287386261
  N   5.91020056997617     -0.58848935453221     -1.78291630542928
  C   6.59033305794989     -0.72995821473170     -0.49637434599374
  C   7.91698317802768     -1.44523583566705     -0.71135864533375
  C   6.78184379083001      0.59982615795109      0.20589471782978
  C   7.31518635486259      1.69859605426516     -0.46187445424698
  C   7.48632786341826      2.90206254878864      0.20386388415465
  C   7.12754014737397      3.02588291551582      1.53991994809314
  C   6.60123422389034      1.93470846949704      2.21272740821845
  C   6.43039058071139      0.72807613029915      1.54662825952874
  H   2.17795038283493      0.54246101515779     -1.80359195723659
  H   5.95732298676601     -1.36125949418232      0.14081320064019
  H   4.53352984214797      2.96427133959025     -0.20003366326817
  H   4.36981707259101      5.37699188750517     -0.51916213197964
  H   2.43933102928554      6.35977781586324     -1.71424219535902
  H   0.66033749192003      4.87933023409446     -2.59053047225592
  H   0.81658584404106      2.44420363224247     -2.27685233856910
  H   4.56497924484349      0.63666048115335     -0.09783879701335
  H   2.54595314653552      1.11056829216500      1.17998504599673
  H   2.00663849620000     -0.42238315964698      0.46754858513048
  H   1.00704156948526      1.02833044411195      0.34023782070538
  H   3.87260232077073      1.98416229080499     -3.54864374394739
  H   2.85996678332451      1.78101804215297     -5.77543967365207
  H   2.56584951069505     -0.44244078575417     -6.81211641558980
  H   3.33622046073160     -2.47044494841011     -5.62727878630678
  H   4.33251627341327     -2.28276402262251     -3.39337624010756
  H   8.57805734290534     -0.86983626200487     -1.35784267235074
  H   7.77111864022163     -2.42318348917628     -1.16615997943291
  H   8.41163736971449     -1.58048805000261      0.24866069260320
  H   7.60133866059781      1.61436033807150     -1.50147031281530
  H   7.90556237955317      3.74774791461837     -0.32503514334524
  H   7.26295279625303      3.96779779982595      2.05457639736556
  H   6.32482426055997      2.01836509248482      3.25535162555363
  H   6.02420660846026     -0.12507555679668      2.07963835097205
  C   6.01501532687873     -5.17965726912826     -5.95136632651919
  C   6.54279801706470     -5.30792044125635     -7.22381750050492
  C   7.37338177400116     -4.31933383545751     -7.72811845132155
  H   6.31224899776878     -6.17981794404718     -7.82104289992398
  C   6.33663998509445     -4.05217865633919     -5.21246484302475
  H   5.37682833377496     -5.94266627153600     -5.52599116983990
  C   7.14339088840891     -3.01633768458751     -5.65310399545192
  F   5.80063244338504     -3.99684605422704     -3.97059634090010
  C   7.64499183201345     -3.22357275593983     -6.93242253978270
  B   7.59857206005482     -1.72714431902612     -4.77205878665511
  F   8.45422276801086     -2.28412787365687     -7.44303549802220
  H   7.80640856096014     -4.39314821680338     -8.71645551736077
  C   7.11773755144859     -0.26908782292535     -5.32834458409707
  C   9.20726320893824     -1.85530476002475     -4.52087566612418
  C   6.31275687382101     -0.00625382668793     -6.42878885279152
  C   7.48775329899901      0.89106268984009     -4.66004768255596
  C   5.94593576639290      1.25980614987374     -6.86012278213069
  F   5.82305967686284     -1.02743089612923     -7.14912646926551
  C   6.36934503536431      2.36342084474416     -6.14422243078937
  H   5.33716191836763      1.36464242225717     -7.74829549696404
  C   7.14407846669523      2.18158865729268     -5.00958373382143
  H   6.09820518697090      3.36002961504007     -6.46580461391535
  H   7.50406443768823      3.02011159528043     -4.42823146802479
  F   8.26124935035462      0.76090603531146     -3.55421192412924
  C   9.70241090179804     -2.85657887815249     -3.69459076052020
  C   10.20857982341983     -1.08483294859774     -5.09773154007625
  C   11.03843095685786     -3.08236773266781     -3.41835729725518
  F   8.82141425012764     -3.69049617308256     -3.10432598921577
  C   11.97882609302651     -2.26119782985059     -4.01818494377895
  H   11.32822809449993     -3.89045888445398     -2.76025313960887
  C   11.56455243932226     -1.25201736701674     -4.86968254954182
  H   13.03282814438519     -2.41288688760529     -3.82820761565715
  H   12.27567230446775     -0.60240291592183     -5.36199860398915
  F   9.86988007430353     -0.09931206560366     -5.94298196659926
  H   7.07910570606043     -1.84894903260624     -3.66361964687151
  H   6.37232815567390     -1.00324362724459     -2.60829211476205

85
[s-cis/s-trans-2b-H][H-1c]
  C   0.96423223917887     -2.02025060384452     -3.98743191105622
  C   -0.24696448929678     -1.51241357980153     -4.41907565430587
  C   -1.40521344748931     -2.26516420861853     -4.28430985233689
  C   -1.33507377608129     -3.52843451244558     -3.72327483311458
  C   -0.11714448484577     -4.03602691337103     -3.28999893770688
  C   1.04491207429253     -3.28618779485813     -3.41195687677398
  C   2.39510454340784     -3.79455443110285     -2.93939404657669
  N   2.90774294319383     -2.84535757596717     -1.94190745301438
  C   2.37953734106375     -5.18242607917300     -2.32305291397313
  C   3.82140860262500     -1.90495473428035     -2.05197397030793
  C   3.91317743174385     -0.98214716912690     -0.89564662730785
  C   5.04771265867641     -0.97373909813266     -0.09213724353398
  C   5.11165670764123     -0.11328224504841      0.99146703817802
  C   4.05058770223556      0.73925878836202      1.26587378791340
  C   2.91944847506308      0.72596465807748      0.46385325415125
  C   2.84423216064129     -0.13950498988594     -0.61576481287129
  N   4.60701628876732     -1.73891869883801     -3.08705528806088
  C   5.42989613702133     -0.53552394685321     -3.31510121508956
  C   6.37935014477327     -0.79655387152499     -4.47433318503322
  C   4.55154431673384      0.67423218011965     -3.54031032763994
  C   3.67318585563860      0.72224344621703     -4.61968510183871
  C   2.85702532773893      1.82566311957699     -4.80889583384411
  C   2.91497443036225      2.89824141976900     -3.92869728006270
  C   3.79708218926217      2.86226005744763     -2.86075227892698
  C   4.60794743919901      1.75266697817147     -2.66778269890243
  H   3.08052319181719     -3.80010535093828     -3.78724487180389
  H   6.03258856641833     -0.36003069190337     -2.42260457992250
  H   1.85840086291986     -1.42425461347039     -4.12552576705947
  H   -0.28235108028094     -0.53255173575268     -4.87636184037403
  H   -2.35394003476611     -1.87153778465003     -4.62455872772865
  H   -2.22957186894544     -4.12910587068860     -3.62331852493902
  H   -0.08743949269840     -5.03131838574410     -2.86865771563025
  H   2.41795479993839     -2.85656326839878     -1.05933892546670
  H   1.68343063652164     -5.24568038840244     -1.48381013192628
  H   3.36988733163691     -5.44797266728475     -1.96450606855948
  H   2.09194374539386     -5.91999146579998     -3.06800093152772
  H   5.87113044013461     -1.64362517655356     -0.30711262072000
  H   5.98898149568609     -0.11055508379163      1.62384100199586
  H   4.10627240695189      1.41384774028968      2.10971555505109
  H   2.09534956150673      1.39382460930939      0.67360484374949
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  H   2.27948053188936      3.76068251826813     -4.08076377658744
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  H   5.28359388886249      1.72295799208742     -1.82041544984229
  C   1.65810931863780     -2.16477694084818     -7.49112348728185
  C   0.56998030818215     -3.01283146141862     -7.35352978104151
  C   0.73598985682341     -4.24276297588828     -6.74748997351434
  H   -0.40636450459912     -2.70817669494605     -7.70464907249774
  C   2.88303615847565     -2.59864214581287     -7.02811321510266
  H   1.56612946762364     -1.19454301213381     -7.96101447793624
  C   3.14220544895798     -3.82950681535072     -6.43421703268780
  F   3.91320737769745     -1.73257520255447     -7.15944684693625
  C   1.99933376486004     -4.60552667609168     -6.30850675229240
  B   4.65530946666390     -4.17387584461441     -5.92920185893107
  F   2.07920522062156     -5.79755278775044     -5.68436329517505
  H   -0.09660760117719     -4.91774194229434     -6.60545031729866
  C   5.80116284852701     -4.01285955098810     -7.07818252334344
  C   4.89032716396221     -5.62319204905918     -5.22558523630119
  C   5.60946542183880     -4.03842353829251     -8.45350278453110
  C   7.13660439606062     -3.88562637469365     -6.71778915423855
  C   6.62045476071100     -3.92179553038135     -9.39292664539987
  F   4.36766722954214     -4.18996891211799     -8.93744621286280
  C   7.92540617316685     -3.77970999090473     -8.95501266144214
  H   6.37922988122320     -3.94927508036355    -10.44697581041875
  C   8.19647281143108     -3.76277941651299     -7.59682476414617
  H   8.73125198346731     -3.68934064962315     -9.67081646414552
  H   9.20635182536415     -3.66787526515844     -7.22114209627809
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  C   5.35083172391878     -5.82684168549485     -3.93600964177141
  C   4.77121591772532     -6.80230559140700     -5.95273993447250
  C   5.64890713059632     -7.05995487427382     -3.37963690846860
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  C   5.49133922065425     -8.18985483027205     -4.16234944468280
  H   6.00701815023610     -7.12520763924743     -2.36079495422729
  C   5.04688364512276     -8.06661554543498     -5.46972769172789
  H   5.71965222997341     -9.16626392743187     -3.75693253021182
  H   4.92087766673769     -8.93042180033708     -6.10818572454402
  F   4.35872278764179     -6.70962616458137     -7.22339592039421
  H   4.90488648028075     -3.30703291281787     -5.09229922482386
  H   4.62172894631884     -2.43473095626043     -3.84721109853416
