13
THF
 O        -0.000020544957      1.255373573789      0.000019697331
 C         1.173096803751      0.425645676453      0.132822590820
 C         0.733030945288     -0.995089473372     -0.229473363902
 C        -0.733000054503     -0.995124663203      0.229456835815
 C        -1.173118353347      0.425613701337     -0.132769358327
 H         1.529675205422      0.480401583297      1.171080350836
 H         1.951624846917      0.823633767229     -0.526084128660
 H         0.793387708486     -1.150928548858     -1.313293330965
 H         1.342155364180     -1.759824648785      0.262036972596
 H        -0.793349955636     -1.151020193723      1.313268983028
 H        -1.342099208652     -1.759856535990     -0.262089839488
 H        -1.951636032112      0.823550291227      0.526181276908
 H        -1.529734724838      0.480402470601     -1.171011685994


 16
DME
 C        -0.720019777863      0.734152916187      0.230972099682
 C         0.720022353278      0.734159182676     -0.230949316266
 H        -1.189518116621      1.688280198778     -0.058908701881
 H         1.189518635050      1.688281515727      0.058951075767
 H         0.760151797734      0.653221613403     -1.328628572171
 H        -0.760148960472      0.653192710659      1.328649694212
 O        -1.416139214908     -0.350144749219     -0.366255700968
 O         1.416144005101     -0.350149271866      0.366256357266
 C        -2.765039617219     -0.431078141551      0.066543465514
 H        -2.823674455254     -0.588015841991      1.154067723316
 H        -3.217066722934     -1.283373649249     -0.445978703308
 H        -3.320615820879      0.483899639416     -0.190352369422
 C         2.765045248919     -0.431069837379     -0.066542602726
 H         2.823682107490     -0.587985593786     -1.154069922690
 H         3.217074261715     -1.283374201387      0.445963145693
 H         3.320618276865      0.483904509581      0.190372327983


15
PhZnClLiCl
 Li        3.909312269461     -0.122367555300      0.035264539461
 Cl        2.378777061608      1.720448293934      0.020828411051
 Zn        0.739822020231      0.049237238931     -0.002661680077
 C        -1.230432324440      0.040426683093     -0.001241994238
 C        -4.068250514173     -0.008016563669      0.003982011903
 C        -1.984266834368      1.229473989563     -0.038232902303
 C        -1.943499360739     -1.173567266180      0.038081186144
 C        -3.343383678822     -1.203310866158      0.041736322241
 C        -3.384426910453      1.211209016726     -0.036532864908
 H        -1.477231771122      2.192253478700     -0.069012978693
 H        -1.402869680514     -2.118104390128      0.066811067081
 H        -3.866886845473     -2.156471578070      0.073415420258
 H        -3.940360383824      2.145892885384     -0.066217464020
 H        -5.155402027972     -0.026440559185      0.006158781370
 Cl        2.172350980601     -1.828509807641     -0.022986855269


18
enone
 C         2.379034310942     -1.478275840179      0.729376049585
 H         3.237614884218     -2.122063482980      0.899955236188
 H         1.448672811070     -1.764980568249      1.210419991333
 C         2.488341002067     -0.368623344026     -0.015274838518
 H         3.447121281522     -0.080945402271     -0.441701334239
 C         1.411769927254      0.634389775987     -0.214322411316
 O         1.724350276304      1.804357911136     -0.454110228476
 C        -0.025988480252      0.244716983560     -0.102244844023
 C        -2.756355185905     -0.371368723631      0.059323033676
 C        -0.494486342409     -1.012065405250     -0.518800183338
 C        -0.940714989216      1.193939724934      0.383740041781
 C        -2.295768489091      0.883315432104      0.476271719290
 C        -1.856042717451     -1.313316806361     -0.445855209827
 H         0.196853258275     -1.741640158352     -0.926554223338
 H        -0.573847378052      2.167361118600      0.693385449904
 H        -2.994052765885      1.617078730928      0.868713765732
 H        -2.212681385073     -2.281743746330     -0.784769902298
 H        -3.814113018320     -0.610787199622      0.124090887886


46
 preTSTHF
 C        -3.096772704339      0.916494045143      0.075006150251
 C        -1.972171783236     -3.525554857314      0.409059264474
 C        -3.815797277339      0.690407994197      1.264739985769
 Li        1.536032932641      0.649264373153     -0.329150641705
 O         0.149452923431     -0.734342031914     -0.161027905010
 C        -0.120137277115     -1.950217103381     -0.114523496408
 C        -1.533104514092     -2.356841311581     -0.083982698462
 H        -2.233231262024     -1.588958366043     -0.401269961344
 H        -3.036466618407     -3.735152206793      0.465622239022
 H        -1.299766001609     -4.286305000166      0.793535862674
 C         0.983500360409     -2.939320193405     -0.071804876680
 C         3.134985830932     -4.730472534586     -0.018194313996
 C         0.900903278588     -4.163703852956     -0.756453463697
 C         2.156304017916     -2.617858206591      0.634432963909
 C         3.220574131801     -3.514758190511      0.670671460331
 C         1.979101191055     -5.049226361506     -0.736412375589
 H         0.012842994393     -4.405669054340     -1.330164722423
 H         2.215902335003     -1.678649390774      1.174879986697
 H         4.115573418941     -3.268707431285      1.234390062325
 H         1.916728199233     -5.985899747678     -1.282205824627
 H         3.969056042064     -5.425961908897      0.004075592110
 Cl        0.478027361390      1.720987164217      1.680775860843
 Cl        0.083236775486      1.902289418341     -1.872339350870
 Zn       -1.170354328249      1.342744606221      0.063062537356
 C        -5.839346571318      0.172384687950      0.033935418996
 C        -3.800162344298      0.761599132905     -1.135873944760
 C        -5.151429259046      0.394680866097     -1.163270436182
 C        -5.167301198198      0.323751784000      1.251280696396
 H        -3.316467854781      0.795434000451      2.226654897386
 H        -3.286861758928      0.925518083387     -2.082303302818
 H        -5.665732274299      0.282160362620     -2.115554757412
 H        -5.694850989029      0.155348593680      2.187930173529
 H        -6.888483793111     -0.113209710192      0.018610768338
 O         3.380523439276      1.171380162594     -0.395804859097
 C         3.726412470795      2.267559692797     -1.273494316944
 H         3.024477477536      2.251076411903     -2.108334297643
 H         4.748023808886      2.108530554763     -1.644319924648
 C         4.046252159221      1.445492577248      0.860391400185
 H         5.065857570175      1.045258138379      0.801287411325
 H         3.495253577057      0.917658798321      1.640667309246
 C         3.624470364224      3.505591501860     -0.382510126404
 H         4.264691468139      4.318646021830     -0.736695950853
 H         2.590530314152      3.862817977184     -0.367132450479
 C         4.038326500476      2.980308272655      1.017778605397
 H         5.027389364825      3.342231286137      1.313450304656
 H         3.319489501376      3.291856951879      1.779241046835

 
46
TSTHF
 C        -1.281241318205      1.769953268141     -0.325308789955
 C        -0.691666300724      0.288009313317     -1.587577840249
 C        -1.588387990797      2.977645415800     -0.991872204123
 Li        1.653628607134     -1.818026122034      1.534272902003
 O         0.258247867391     -2.544837920259      0.529277134365
 C        -0.483224807082     -1.836811898020     -0.238898285063
 C         0.043692618798     -0.784307564895     -1.010925536690
 H         1.128619566185     -0.693788183976     -0.991232481899
 H        -0.163774991931      0.919989788243     -2.297112590587
 H        -1.729569054091      0.124909832248     -1.848921537325
 C        -1.945983852859     -2.161605727904     -0.258748807055
 C        -4.685978993352     -2.788234002619     -0.214725383874
 C        -2.680496058425     -2.229762649902     -1.452366360530
 C        -2.596220029685     -2.435515769290      0.954891677182
 C        -3.957996333273     -2.735476433155      0.979458523606
 C        -4.041476072811     -2.544624662018     -1.430876398746
 H        -2.179001463788     -2.062947807473     -2.401055988662
 H        -2.023617878657     -2.398967508480      1.876904167339
 H        -4.452383971751     -2.929830870966      1.927549801390
 H        -4.596025450575     -2.604328894781     -2.363488158625
 H        -5.745935556811     -3.026809755127     -0.197381318358
 Cl        1.006737892499      0.463356049647      2.292555568370
 Cl        2.411771415148      2.230574550318     -0.907573247052
 Zn        0.676556158019      1.580655599245      0.340821197190
 C        -3.633474985039      3.202365235782      0.279726054430
 C        -2.198366036335      1.291521571856      0.636632820757
 C        -3.357861246783      2.001611058643      0.945852999135
 C        -2.747876271415      3.691909634818     -0.689950987801
 H        -0.910765354331      3.355293213355     -1.755606122854
 H        -1.998830645690      0.347482976164      1.136542891445
 H        -4.050522041386      1.620034028561      1.691424447916
 H        -2.966670241394      4.624042960229     -1.204442354281
 H        -4.542215739790      3.752385341423      0.509132781324
 O         3.369424692321     -1.781224101793      0.669923750991
 C         3.519535301857     -2.397541183518     -0.634021968692
 H         2.531086492951     -2.742665850137     -0.944280375305
 H         4.193309557099     -3.259546903476     -0.542675160909
 C         4.314490520150     -0.678122588514      0.803895338169
 H         4.963864377439     -0.887428822332      1.659287487045
 H         3.732728493986      0.225466434476      1.000287640387
 C         4.120151588882     -1.304527417718     -1.509126945350
 H         4.631924710167     -1.708056891688     -2.387874500970
 H         3.340635569753     -0.611944126316     -1.844210334047
 C         5.071521980238     -0.601315216781     -0.527576465753
 H         6.022107994900     -1.142890528023     -0.464660011181
 H         5.281371282064      0.433337128931     -0.811106027112


46
ProductTHF
 C         1.898283758279      1.650493385588     -0.526023318359
 C         3.261205811680      1.033843106496     -0.296708531122
 Li       -1.663090143503     -1.515806811720     -2.182108203206
 Cl        0.439503268487     -1.132259009861      2.489022073847
 Cl        0.044668175080     -2.888846604970     -0.966958701056
 Zn        0.669668085817     -1.025342656727      0.263867865401
 C         5.754161374315     -0.218699897315      0.105449961013
 C         4.102754740599      0.746186984513     -1.381314571317
 C         3.690601387816      0.689312150067      0.992988985887
 C         4.926167518829      0.066539862969      1.194723970893
 C         5.338948645202      0.125618533512     -1.185409816020
 H         3.785527308650      1.012236398756     -2.387613024287
 H         3.047811722196      0.901761198772      1.843751283574
 H         5.240321981329     -0.194053129509      2.202042510412
 H         5.978110220913     -0.087561453357     -2.038381681725
 H         6.715192406253     -0.701776905231      0.260085548498
 O        -1.175897442493      0.322437246391     -2.143530464630
 C        -0.490285243878      0.948345871631     -1.284593502278
 C         0.889703489821      0.600474234852     -1.024139132427
 H         1.284295615669      0.040779402154     -1.877952147075
 H         1.986563048032      2.451399627223     -1.275012297093
 H         1.557828191218      2.125462512964      0.396184584191
 C        -1.190676513525      2.018483789139     -0.505801092631
 C        -2.626032161789      3.981702408474      0.896270350267
 C        -2.114062238087      2.838137248900     -1.173803927745
 C        -1.002347836525      2.184888259577      0.875293451665
 C        -1.723995989296      3.154906440199      1.572361078289
 C        -2.816919040049      3.823562904356     -0.480518616535
 H        -2.271192039007      2.696583224849     -2.238580748433
 H        -0.327880912389      1.532270271911      1.419414799709
 H        -1.585645750648      3.258780517475      2.644840329569
 H        -3.518348971901      4.461632068073     -1.010867195230
 H        -3.181200593212      4.741261886944      1.439718059463
 O        -3.254992884297     -1.714629695902     -1.095066591483
 C        -3.443280398994     -2.783543443643     -0.141555499214
 H        -2.718143533356     -3.562761176180     -0.377613385463
 H        -4.461766835997     -3.177247033839     -0.260188518873
 C        -3.899205394558     -0.559055334728     -0.512512292424
 H        -4.979860408193     -0.639855228326     -0.690538142915
 H        -3.508297364115      0.321509862540     -1.021510023544
 C        -3.239638898020     -2.128647528397      1.231930834027
 H        -3.889796754407     -2.579410593838      1.987332855217
 H        -2.204201232977     -2.246047835692      1.562332003398
 C        -3.564013183815     -0.628891218357      0.985183245741
 H        -4.400970111750     -0.274315808512      1.593754777637
 H        -2.698269873407     -0.002665032219      1.214344856387

 
49
preTSDME
 Li        1.278472788122      1.425004023577     -0.008161285862
 O         3.132718736292      0.986016552953      0.101881848171
 C         3.855209510247     -0.017708850784     -0.033929870030
 C         5.304406149283      0.188684145422     -0.217790662035
 H         5.580548558583      1.193737920120     -0.528073265445
 C         6.243991484243     -0.723211184925      0.075000299783
 H         7.299492355318     -0.484136388613     -0.017714189897
 H         5.994287280916     -1.715761196106      0.437048636291
 C         3.269457689864     -1.380201472775      0.005319062857
 C         2.033327556242     -3.891530078361      0.030069308805
 C         2.197989606266     -1.633579909067      0.877615226440
 C         3.717841775350     -2.396379444692     -0.855838824704
 C         3.091808188546     -3.643214171843     -0.848778752636
 C         1.590650131874     -2.885847497037      0.896357774128
 H         1.844059606722     -0.849153396489      1.537528274034
 H         4.523540665698     -2.200312034598     -1.555086337108
 H         3.426544888602     -4.417886542149     -1.532249503462
 H         0.766024245240     -3.074307934859      1.577420872470
 H         1.549691369988     -4.864215394967      0.035674527378
 Cl       -0.102178939535      1.016192917970      1.971158000668
 Cl        0.110888560445      0.180282602815     -1.624164212725
 Zn       -1.405229948170      0.214334218552      0.207986684946
 C        -2.928421637203     -1.047561845973      0.202373284673
 C        -5.123589538630     -2.854384129559      0.118503455364
 C        -3.119377902490     -1.927268043754     -0.881175921348
 C        -3.874527220473     -1.108332173461      1.244271062198
 C        -4.958840378190     -1.994295074200      1.208969706702
 C        -4.197400410806     -2.819903213848     -0.929047754119
 H        -2.413763699661     -1.917920511511     -1.710650091374
 H        -3.771027510293     -0.451278150745      2.106741322881
 H        -5.673027387981     -2.014084034335      2.029741198238
 H        -4.315258167200     -3.486366070483     -1.781181139431
 H        -5.963497170438     -3.544318200434      0.085959611879
 O         0.896892755233      3.342084053611     -0.102336312808
 C        -0.412009214645      3.924213900524     -0.019912893446
 H        -0.308706997414      4.998731325425     -0.218141230333
 C         1.832396780940      4.037008875416      0.730770768793
 H         2.797977804312      3.544774503223      0.606298872049
 H         1.522025868959      3.984086867416      1.781790726771
 H         1.906693938572      5.086010083429      0.418932380584
 H        -0.812811246561      3.789423869078      0.992138445119
 C        -1.359942775916      3.327335292995     -1.045598883096
 H        -0.804475609222      2.935019583501     -1.905590594260
 H        -2.034170843363      4.118554384416     -1.393666717381
 O        -2.178896630402      2.285577280597     -0.483078383636
 C        -3.334894082147      2.041727110416     -1.299616941530
 H        -3.919769236818      1.269309655309     -0.801967288201
 H        -3.035932801083      1.691048382662     -2.295090379696
 H        -3.923301947216      2.962279396141     -1.390773916660


49
TSDME
 C         1.366205507488     -1.967643701701      0.111260583306
 C        -0.426262501215     -2.140627779021      1.092185713665
 C         2.496246851376     -2.190200595588      0.934235718306
 Li       -0.477698065801      2.138273517738      1.727876618440
 O        -2.015753342238      1.055017541509      1.884145528999
 C        -1.955416199078     -0.154898630461      1.443556798536
 C        -0.922838365292     -1.033583172260      1.830875711933
 H        -0.338995904257     -0.707550850918      2.686094578267
 H         0.013247937888     -2.961007012139      1.651605040650
 H        -0.989942754267     -2.462716033397      0.222068523564
 C        -3.070366264997     -0.612034892513      0.555467663099
 C        -5.232921619158     -1.401645400344     -1.066556150075
 C        -3.559676617336     -1.927607257102      0.602544954462
 C        -3.698980594821      0.307251023148     -0.299234881900
 C        -4.765256577949     -0.082499248091     -1.107333970822
 C        -4.630056366983     -2.321629856500     -0.204627802438
 H        -3.118690952868     -2.636172633803      1.296356091197
 H        -3.327461238092      1.323809849333     -0.332017497964
 H        -5.231281643741      0.639081391833     -1.773497594924
 H        -4.999874262076     -3.342232173377     -0.149746182102
 H        -6.066767672722     -1.705657823298     -1.693898475679
 Cl       -0.527160467371      0.418614287155     -1.674089422388
 Cl        1.607095981478      1.067495340255      2.009610013658
 Zn        1.035409996889      0.113830353582     -0.068138233519
 C         3.512077216492     -3.607891780527     -0.741730743089
 C         1.346479773743     -2.609882059894     -1.148895286475
 C         2.401516292038     -3.418919294783     -1.573838139692
 C         3.560577209264     -2.988845562332      0.514035326764
 H         2.536360793574     -1.722770431547      1.915781758825
 H         0.491365968512     -2.459090197982     -1.804366929808
 H         2.365004015447     -3.897409721366     -2.549529811366
 H         4.423937599884     -3.133771564062      1.158953792847
 H         4.336082873086     -4.236193477520     -1.069807325052
 O        -0.262043024560      3.264095025318      0.095257411383
 C         0.706822608153      3.571344881895     -0.918362618199
 H         0.719992745349      4.661890093432     -1.051683443133
 C        -1.576285647602      3.643946936714     -0.332359108372
 H        -2.270574950982      3.361231313046      0.460328269007
 H        -1.838635996073      3.108862739485     -1.251400572230
 H        -1.621493024381      4.727674009800     -0.499336954346
 H         0.397972506956      3.102723819923     -1.859323343654
 C         2.108496801125      3.128030443654     -0.557722016024
 H         2.311070642852      3.279060886609      0.508266197352
 H         2.810534167079      3.735989462521     -1.141816899175
 O         2.353773471506      1.749806269851     -0.902419185690
 C         3.744504920474      1.419222952317     -0.765417150056
 H         3.857024712333      0.376888746951     -1.069811060566
 H         4.064725140046      1.538108162958      0.275673322710
 H         4.343236320828      2.062460101495     -1.420448818229


49
ProductDME
 C         2.679424738559     -0.638056601846     -1.447276581557
 C         1.803686085966      0.592243707738     -1.366203798193
 C         2.405866625427     -1.642959021563     -2.386832048132
 Li       -2.396791990446     -0.809011898326      0.419263494889
 O        -1.790554290819      0.755392187442     -0.467630681715
 C        -0.612312324063      1.186122137991     -0.588076397933
 C         0.523634152120      0.280705827167     -0.563545719766
 H         0.163904506260     -0.723659257108     -0.807488689589
 H         1.533632326573      0.910781300852     -2.383255774357
 H         2.376018941232      1.411878614811     -0.926359723787
 C        -0.431962455805      2.666049765686     -0.713980127572
 C        -0.211522126790      5.455955440504     -0.948037037700
 C        -1.416965573226      3.405097790458     -1.389110431084
 C         0.659419481129      3.343250878272     -0.147221290896
 C         0.762513547567      4.730903089695     -0.255218375878
 C        -1.300965238197      4.788805056989     -1.518319100542
 H        -2.267550086872      2.881107934813     -1.813251792538
 H         1.415954418624      2.798521409641      0.406502399451
 H         1.601695000275      5.244755059036      0.204972153148
 H        -2.062183425902      5.347737950383     -2.055532903238
 H        -0.125127535180      6.535249628899     -1.038290445134
 Cl        2.483891929572      0.616865964037      2.879271329347
 Cl       -0.987043270933     -1.026453638878      2.437606805397
 Zn        0.863727300293     -0.000148939963      1.462617400846
 C         4.231349581503     -2.988870294378     -1.536252126200
 C         3.742143233149     -0.828098387166     -0.553727183342
 C         4.513330331789     -1.993803360427     -0.595799105851
 C         3.173904772995     -2.809113685713     -2.434425621075
 H         1.584882633545     -1.507384300134     -3.088163661865
 H         3.959315759146     -0.062497101717      0.186732482372
 H         5.333716221701     -2.122687656733      0.105412072247
 H         2.949850877332     -3.574518068513     -3.173123801308
 H         4.831344371698     -3.894223967757     -1.572041446803
 C        -4.529488503781     -2.055971348745     -0.826530440664
 C        -3.531681386166     -3.157640812117     -0.545919577609
 H        -5.552381817123     -2.452113843341     -0.781689347347
 H        -3.587307937981     -3.922703010825     -1.331551436382
 H        -3.733202022425     -3.629288059990      0.425929017445
 H        -4.357861615674     -1.621054256784     -1.821057845722
 O        -4.345366256792     -1.047711266687      0.171653554448
 O        -2.231753402226     -2.560914559298     -0.526717676763
 C        -5.207225226734      0.080336313418      0.005417170041
 H        -5.029139781324      0.560657095807     -0.964714849136
 H        -4.972049741124      0.779134171483      0.809441525954
 H        -6.256351330029     -0.231052097277      0.078572627002
 C        -1.181360757983     -3.500183876456     -0.289180653737
 H        -1.306454494217     -3.980016722253      0.688868678913
 H        -0.245139501637     -2.941262811716     -0.302314029265
 H        -1.169036743004     -4.260410479411     -1.079774988820


61
preTSTHFagg
 C         3.140892994122      2.166531707165      0.672733174604
 C         1.752550384567      1.488838935844     -2.128987572475
 C         3.920532260919      3.094222968409     -0.045751767931
 Li        0.313431884328     -1.714845254508      1.068972138879
 O        -0.467663533520     -0.521436448591     -0.245393225502
 C        -0.156654454103      0.524426695150     -0.878585904995
 C         0.958555646682      0.448714192511     -1.823209862807
 H         1.189274608979     -0.550882169534     -2.180655534324
 H         2.620594102046      1.353346166876     -2.767117765706
 H         1.592823240188      2.480903036286     -1.723225406920
 C        -0.892495357573      1.769940235006     -0.635505618352
 C        -2.333357312926      4.102758756678     -0.095857182280
 C        -1.068573682189      2.739739092077     -1.639589300075
 C        -1.461558984684      1.975676039388      0.634877194938
 C        -2.163724404778      3.142465874413      0.906321398470
 C        -1.793135015185      3.897650175557     -1.369147989737
 H        -0.675627818021      2.567886800180     -2.635452608937
 H        -1.326582995566      1.223361781351      1.403247818863
 H        -2.597244973310      3.296202370475      1.888925889976
 H        -1.944889809714      4.634732429598     -2.151929877417
 H        -2.898130748758      5.006989681184      0.112313805671
 Cl        2.196806677552     -1.036174223028      2.216466083177
 Cl        4.782866286952     -1.266124410557     -0.446194623171
 Zn        3.547334819190      0.231294437201      0.709781594794
 C         2.323238588854      4.869631316458      0.369125905809
 C         1.950139193026      2.644896506445      1.251167133524
 C         1.537320584636      3.973281811281      1.099540970595
 C         3.524286326559      4.428524594550     -0.197218254222
 H         4.848261969455      2.772574182842     -0.516327809453
 H         1.315323361221      1.963887124296      1.814200105847
 H         0.596297355726      4.302056964029      1.533575052653
 H         4.144611380814      5.120355563990     -0.763406145325
 H         2.003244809333      5.901109916191      0.242020485399
 C        -3.960673854689      0.133494814659      0.088122082526
 C        -4.337849049229      0.950297430278     -0.994032452394
 Cl       -1.842288715276     -2.503785134169      1.863959163422
 Cl       -2.134295556617     -2.946012340211     -1.713884634358
 Zn       -2.644931641071     -1.321523563850     -0.104904419833
 C        -5.758793748133      2.301369808553      0.428040599778
 C        -4.522680509195      0.430066261134      1.343835044152
 C        -5.410732322595      1.497624357474      1.517899084477
 C        -5.220457135432      2.022827297592     -0.832033639769
 H        -3.924537953903      0.764607271766     -1.983690036444
 H        -4.256044082204     -0.172951873783      2.210589697714
 H        -5.826298904192      1.705294922019      2.501869324733
 H        -5.482151298891      2.645262280408     -1.685077465373
 H        -6.442148740593      3.137049526780      0.559123991460
 Li       -1.134363908811     -4.084825646392      0.132271935568
 O         0.782173237552     -3.542590881371      0.264940355299
 C         1.557610934373     -3.409454652846     -0.980758087567
 C         2.667501899519     -4.446400574409     -0.880577881826
 C         2.933659853637     -4.489528612408      0.631139689282
 C         1.531712959679     -4.387509181260      1.212329951221
 H         1.969353511403     -2.397876675604     -1.008584798433
 H         0.862925888735     -3.547249000093     -1.810801248152
 H         2.325191456980     -5.421631417557     -1.245798665431
 H         3.546965118365     -4.143790970235     -1.454542557243
 H         3.529516622481     -3.622744615647      0.931304542096
 H         3.442519184302     -5.402246119684      0.953564320027
 H         1.485295036086     -3.907310934344      2.190439737877
 H         1.030483422895     -5.360721886011      1.255725843625

 
61
TSTHFagg
 C        -3.206813665670     -2.181956860207     -0.093013607543
 C        -2.032349002805     -1.608083235475     -1.756434432747
 C        -4.321959189532     -2.938195784481     -0.522084514982
 Li       -0.233578944081      1.608373578908      0.905325936202
 O         0.600614909592      0.559455333054     -0.471731974666
 C         0.069029037473     -0.551568031196     -0.900018275883
 C        -1.169054475622     -0.508871110483     -1.540844852603
 H        -1.557447027493      0.486077396678     -1.744376574313
 H        -2.876907472345     -1.457937156048     -2.421443182600
 H        -1.627703655767     -2.611239283522     -1.766034702154
 C         0.798706171790     -1.814686178574     -0.626013020876
 C         2.203594954213     -4.171466108954     -0.051378878495
 C         0.965855527241     -2.798350575949     -1.613381859941
 C         1.358360325798     -2.016269373038      0.646038774218
 C         2.045105287375     -3.192787897642      0.934685969633
 C         1.670300842478     -3.968636104553     -1.327737453995
 H         0.575081036137     -2.628935704613     -2.612199846517
 H         1.246496161719     -1.249206461403      1.406082887772
 H         2.472535628834     -3.338611555315      1.922201627896
 H         1.810190735352     -4.716690619699     -2.102968097508
 H         2.753046896029     -5.082133669732      0.169996897801
 Cl       -2.239012612683      0.769618585313      1.830651638292
 Cl       -4.455667499127      1.260903216670     -1.270866914374
 Zn       -3.475862850834     -0.159702932453      0.139529221336
 C        -3.751816762902     -4.720056643052      1.010016817288
 C        -2.361034961354     -2.748283067104      0.889037974105
 C        -2.631049985757     -3.999027379823      1.441421045149
 C        -4.599775149825     -4.188969084603      0.028847328276
 H        -4.972700810770     -2.541558815626     -1.299195836086
 H        -1.479944881815     -2.201165647397      1.212821268176
 H        -1.969820384596     -4.417903723231      2.195283114144
 H        -5.467125157913     -4.753437641032     -0.303179309113
 H        -3.959186114632     -5.700331659104      1.430639530896
 C         4.098931030459     -0.197228284149     -0.020435125912
 C         4.589916271739     -0.970230256887     -1.090020401861
 Cl        1.850641980147      2.109601116938      1.984520580858
 Cl        2.451891392305      3.092445149772     -1.455596713059
 Zn        2.587448386458      1.054624119470     -0.233301866423
 C         6.155669829282     -2.124137386453      0.355994563602
 C         4.680205356262     -0.417255896052      1.242682196084
 C         5.693920849720     -1.363799400891      1.435338462567
 C         5.600836581540     -1.922276421879     -0.911782064267
 H         4.170447749641     -0.844203783674     -2.087143879543
 H         4.329760305982      0.153105968503      2.101612370545
 H         6.120238413932     -1.511329727252      2.425841787935
 H         5.951513271005     -2.508931936357     -1.758731648267
 H         6.939388223932     -2.864235566365      0.500589080228
 Li        1.381134604070      3.915130916340      0.472673179018
 O        -0.580048564916      3.508346798077      0.349149670836
 C        -1.241062089187      3.584537320573     -0.966422721483
 C        -2.396772293294      4.561384537254     -0.786843302972
 C        -2.759140582334      4.378511877139      0.694564276067
 C        -1.391098714191      4.227184709845      1.342366712944
 H        -1.598418827922      2.581931492848     -1.209036495442
 H        -0.486614158695      3.886742371638     -1.693858366214
 H        -2.071499790969      5.589594863490     -0.982025422637
 H        -3.226411745188      4.323144822558     -1.457172278883
 H        -3.345102476818      3.464670921668      0.832393080999
 H        -3.316052219006      5.223524276968      1.108852891400
 H        -1.383063984184      3.634047917367      2.258244093506
 H        -0.917104708279      5.197507673198      1.529020643587


 61
 ProductTHFagg
 C         2.613336000000      2.814655000000     -0.976331000000
 C         1.489744000000      2.231174000000     -1.814726000000
 C         3.910296000000      2.934602000000     -1.495732000000
 Li        0.028413000000     -1.797564000000      1.120351000000
 O        -0.505415000000     -0.594205000000     -0.283081000000
 C        -0.098414000000      0.613027000000     -0.519536000000
 C         1.020963000000      0.844029000000     -1.348977000000
 H         1.183239000000      0.035513000000     -2.066881000000
 H         1.836146000000      2.133631000000     -2.848000000000
 H         0.657508000000      2.938895000000     -1.834006000000
 C        -0.816449000000      1.709558000000      0.195396000000
 C        -2.189047000000      3.718389000000      1.578782000000
 C        -1.488070000000      2.717672000000     -0.508531000000
 C        -0.857731000000      1.698673000000      1.596618000000
 C        -1.527146000000      2.710272000000      2.284990000000
 C        -2.179437000000      3.712414000000      0.181773000000
 H        -1.504416000000      2.703564000000     -1.593629000000
 H        -0.341375000000      0.915670000000      2.142667000000
 H        -1.539272000000      2.705369000000      3.371322000000
 H        -2.720230000000      4.474281000000     -0.371594000000
 H        -2.723409000000      4.497605000000      2.114900000000
 Cl        2.004089000000     -0.801758000000      1.995604000000
 Cl        4.451236000000     -0.700129000000     -0.951261000000
 Zn        2.565943000000      0.091392000000     -0.052391000000
 C         4.716595000000      3.819029000000      0.609565000000
 C         2.383135000000      3.217837000000      0.352012000000
 C         3.426613000000      3.712501000000      1.138667000000
 C         4.954756000000      3.430745000000     -0.711564000000
 H         4.105097000000      2.619981000000     -2.517636000000
 H         1.383365000000      3.146640000000      0.769565000000
 H         3.229144000000      4.017640000000      2.162755000000
 H         5.954569000000      3.504954000000     -1.130441000000
 H         5.528757000000      4.200588000000      1.222103000000
 C        -3.944547000000      0.276882000000     -0.384967000000
 C        -4.495122000000      0.761079000000     -1.587331000000
 Cl       -2.195379000000     -2.473307000000      1.728993000000
 Cl       -2.189682000000     -2.984919000000     -1.810762000000
 Zn       -2.566782000000     -1.141515000000     -0.361350000000
 C        -5.840028000000      2.393580000000     -0.404782000000
 C        -4.383005000000      0.882922000000      0.806564000000
 C        -5.315271000000      1.926126000000      0.803866000000
 C        -5.427268000000      1.806007000000     -1.604903000000
 H        -4.191740000000      0.322355000000     -2.537077000000
 H        -3.978168000000      0.551660000000      1.760842000000
 H        -5.624920000000      2.380776000000      1.742749000000
 H        -5.830925000000      2.160210000000     -2.551571000000
 H        -6.561909000000      3.207079000000     -0.411887000000
 Li       -1.417859000000     -4.122654000000      0.131010000000
 O         0.528459000000     -3.627558000000      0.356251000000
 C         1.289056000000     -3.565360000000     -0.905892000000
 C         2.615413000000     -4.282965000000     -0.643791000000
 C         2.737810000000     -4.276064000000      0.888541000000
 C         1.289718000000     -4.416509000000      1.329924000000
 H         1.409064000000     -2.508625000000     -1.143990000000
 H         0.684541000000     -4.031071000000     -1.686089000000
 H         2.575412000000     -5.310612000000     -1.020342000000
 H         3.447638000000     -3.768048000000     -1.130208000000
 H         3.144956000000     -3.324499000000      1.240925000000
 H         3.362302000000     -5.089715000000      1.267848000000
 H         1.072013000000     -4.010046000000      2.320057000000
 H         0.941905000000     -5.455097000000      1.278878000000

 
64
preTSDMEagg
 C         3.414299098774     -1.452643660214      0.923695030729
 C         3.235551094628      3.667899797335     -2.477479234937
 C         4.714403119095     -1.158751797834      0.469289552105
 Li        0.091079742814     -1.489925849695     -2.743851600086
 O         0.044447893158      2.255435078920     -1.827833452637
 C         1.223582951190      2.569186561393     -1.540130440875
 C         2.108617379027      2.957612627125     -2.641949820648
 H         1.753521416895      2.682067120325     -3.630777021501
 H         3.833469903779      3.967066968846     -3.333285122625
 H         3.583561971036      3.979931668856     -1.497810901689
 C         1.683990226051      2.588644500116     -0.136736917445
 C         2.456338168859      2.514404008356      2.545564865445
 C         0.858063351755      3.154852028468      0.849055979532
 C         2.901330555823      1.993670224468      0.227578389379
 C         3.273882146888      1.939745256403      1.569630825430
 C         1.252874891194      3.131190908053      2.183588502103
 H        -0.078944283976      3.624665663932      0.565623908859
 H         3.514394326466      1.514529498887     -0.526529137737
 H         4.186753617581      1.425485568345      1.850995171244
 H         0.619145195299      3.581804122007      2.941831206334
 H         2.750104429176      2.471866044827      3.590602489089
 Cl        0.573968639102     -3.322946625277     -1.245922019476
 Cl        2.195150508036     -0.465152960113     -2.467312292032
 Zn        1.910776966635     -1.578613738283     -0.356856059267
 C         5.567581487567     -1.028494140612      2.733920294822
 C         3.233734804603     -1.536410788856      2.316921154215
 C         4.288425438794     -1.328721787083      3.214078840377
 C         5.779390387088     -0.946499239433      1.353595161674
 H         4.904057930326     -1.073805436753     -0.600014010708
 H         2.244416956635     -1.746448432605      2.720703569728
 H         4.112304491421     -1.393047034313      4.286120642033
 H         6.769975576428     -0.712948553461      0.967903933817
 H         6.389047673808     -0.860257324079      3.426440906954
 O        -2.869612652787     -3.264141011318     -0.542032948723
 C        -3.438999155632     -3.946228719769      0.575076665334
 H        -3.142169664533     -5.003553021849      0.571564467458
 C        -3.081844444990     -3.913461752460     -1.793004635952
 H        -4.155975351989     -4.043687865349     -1.977598215247
 H        -2.581811106591     -4.889265931926     -1.803593648487
 H        -2.651803774539     -3.268207516582     -2.558505615411
 H        -4.534603831826     -3.892135904440      0.516372024514
 C        -2.888242635396     -3.263463027135      1.818560827894
 H        -1.822463396985     -3.484033872702      1.924318572427
 H        -3.414282408460     -3.605566900107      2.718511042775
 O        -2.969919905546     -1.838113300785      1.698786195412
 C        -4.274409609690     -1.296795760799      1.940695287916
 H        -4.178376176153     -0.214283084802      1.871526015166
 H        -4.614184982535     -1.579065321803      2.944489083736
 H        -4.997954079200     -1.648941440280      1.195680011723
 C        -2.898413670729      1.843643924107      0.353750685370
 C        -4.215804523563      1.902639818651     -0.138715282950
 Cl       -0.056635551164     -0.324189072567      0.606070320972
 Cl       -2.029392138848     -0.422973572827     -2.405178142769
 Zn       -1.373341847739      1.251790804375     -0.763942451699
 C        -5.082849094532      2.547437994553      2.031866401998
 C        -2.713453190051      2.146785248588      1.717137401150
 C        -3.783771847301      2.496938791466      2.548674741367
 C        -5.296921546021      2.248303588231      0.682584937169
 H        -4.412493664481      1.663581080306     -1.182737467307
 H        -1.715912607434      2.095390854057      2.149522456319
 H        -3.606843445757      2.720549919238      3.598762030870
 H        -6.304143987767      2.279827791177      0.272184474830
 H        -5.918838610514      2.813319365368      2.674331822757
 Li       -2.090300153200     -1.516898380666     -0.093219450820


64
TSDMEagg
 C         3.926374250152     -1.060598212806     -0.089749502993
 C         2.713794324333     -1.131595788411      1.637338918059
 C         5.262149146364     -1.368288408048      0.257365384691
 Li       -0.280705925158      1.588726808448     -0.457858122698
 O        -0.591892039387      0.146790269940      0.768066478858
 C         0.329886186806     -0.750439738847      0.980645823369
 C         1.519112406546     -0.372066286812      1.602060099812
 H         1.560879242626      0.653738919638      1.960188664297
 H         3.497522665133     -0.792474039458      2.307088018595
 H         2.665625206268     -2.204849517551      1.511121595185
 C         0.078048496320     -2.125222766123      0.479028079292
 C        -0.440371745860     -4.688015552879     -0.527364309117
 C         0.291004569224     -3.256010908525      1.281241935842
 C        -0.410642289990     -2.289761806143     -0.826694840177
 C        -0.654799346947     -3.564478712603     -1.331127041946
 C         0.025729912908     -4.531521886441      0.780985538032
 H         0.629138078681     -3.132323644063      2.305853055556
 H        -0.592143069591     -1.414350352306     -1.442592499633
 H        -1.031513344009     -3.680622411138     -2.343017822240
 H         0.173171618163     -5.401022200139      1.415369279051
 H        -0.649255554733     -5.681178195118     -0.914883231285
 Cl        1.786312406708      1.591860135683     -1.581842819926
 Cl        4.091766469813      2.353997114337      1.472878923658
 Zn        3.391794586481      0.924661458489     -0.097847364822
 C         5.348761207145     -3.086166178573     -1.441721013193
 C         3.320167030918     -1.812308246742     -1.123598269646
 C         4.023198137567     -2.809096182813     -1.798872080292
 C         5.970692039904     -2.363500486303     -0.414366352346
 H         5.743647061443     -0.824921896633      1.068270563996
 H         2.284443850180     -1.617997137961     -1.388073248305
 H         3.541467229493     -3.376924427941     -2.590356485612
 H         6.999112063729     -2.583650438960     -0.140363623896
 H         5.894892283923     -3.872095957993     -1.956425044361
 O        -0.484817726203      3.314542091168      0.550209477200
 C        -0.050276897316      4.532875837314     -0.092262066776
 H         1.004573645946      4.443387441204     -0.373946508482
 C         0.075340146160      3.168737640922      1.874893355008
 H        -0.222488841299      4.022451588126      2.492160518125
 H         1.166820485539      3.111450033897      1.809505089192
 H        -0.337706714472      2.248361034107      2.282262589980
 H        -0.170431998957      5.358040245943      0.618751821710
 C        -0.912313678206      4.759811175081     -1.311841877259
 H        -0.768805617035      3.972049333404     -2.062814648191
 H        -0.654305311769      5.726050774563     -1.764128337188
 O        -2.276052458339      4.765782471557     -0.878632116629
 C        -3.197376700955      5.005126363102     -1.948860910101
 H        -3.006212968787      5.987753729483     -2.396168289307
 H        -4.198480719172      4.985860759784     -1.515436705555
 H        -3.107684091286      4.221574838481     -2.710080932548
 C        -3.537565339297     -1.827843419575      0.179006265308
 C        -3.493136731553     -2.909134429017      1.078982650655
 Cl       -2.454465728287      1.425051178244     -1.446747464047
 Cl       -3.264493996830      1.672547020240      2.006106800305
 Zn       -2.637390519493     -0.104576707895      0.531467162317
 C        -4.717508170141     -4.337959148514     -0.448977979234
 C        -4.200359562069     -2.046259205459     -1.044132846086
 C        -4.782184375229     -3.279810979261     -1.361263318259
 C        -4.071459085678     -4.147316734905      0.776685663685
 H        -2.982412743561     -2.798067513499      2.033988760134
 H        -4.256233518809     -1.241668065216     -1.776245062812
 H        -5.282656535739     -3.416292987660     -2.318198685073
 H        -4.011530194179     -4.965121708586      1.492233535414
 H        -5.164736863371     -5.299555633463     -0.690491909848
 Li       -2.572303344766      3.194460651224      0.306971282561


64
ProductDMEagg
 C        -4.095474000000     -1.133661000000     -0.713985000000
 C        -2.874370000000     -1.264702000000     -1.606662000000
 C        -5.357097000000     -0.871666000000     -1.263003000000
 Li        0.811851000000      1.568929000000      0.761369000000
 O         0.452233000000      0.147298000000     -0.511223000000
 C        -0.571257000000     -0.643462000000     -0.553681000000
 C        -1.722115000000     -0.295136000000     -1.300246000000
 H        -1.487668000000      0.401402000000     -2.111411000000
 H        -3.181786000000     -1.091876000000     -2.642563000000
 H        -2.522312000000     -2.299385000000     -1.564240000000
 C        -0.492178000000     -1.874532000000      0.289964000000
 C        -0.232095000000     -4.147984000000      1.902132000000
 C        -0.496298000000     -3.151372000000     -0.285836000000
 C        -0.337354000000     -1.741944000000      1.677264000000
 C        -0.225765000000     -2.875878000000      2.480852000000
 C        -0.356675000000     -4.282555000000      0.517809000000
 H        -0.562794000000     -3.261771000000     -1.363422000000
 H        -0.327412000000     -0.753890000000      2.126101000000
 H        -0.120487000000     -2.764756000000      3.556462000000
 H        -0.327626000000     -5.266539000000      0.059892000000
 H        -0.123792000000     -5.030362000000      2.526317000000
 Cl       -1.274410000000      2.006790000000      1.743592000000
 Cl       -4.074225000000      2.677893000000     -0.803260000000
 Zn       -2.477733000000      1.297203000000     -0.088759000000
 C        -6.358244000000     -0.846428000000      0.942851000000
 C        -3.986271000000     -1.263662000000      0.680779000000
 C        -5.107102000000     -1.116289000000      1.503355000000
 C        -6.480079000000     -0.728788000000     -0.444916000000
 H        -5.456987000000     -0.761654000000     -2.339998000000
 H        -3.023596000000     -1.495689000000      1.127262000000
 H        -5.000240000000     -1.218583000000      2.579979000000
 H        -7.447812000000     -0.514666000000     -0.890508000000
 H        -7.229835000000     -0.728360000000      1.580645000000
 O         1.224190000000      3.197030000000     -0.399117000000
 C         1.241454000000      4.485326000000      0.255007000000
 H         0.277876000000      4.657610000000      0.747285000000
 C         0.391954000000      3.201208000000     -1.578863000000
 H         0.772829000000      3.938373000000     -2.292881000000
 H        -0.638615000000      3.445499000000     -1.303186000000
 H         0.451217000000      2.200511000000     -2.000239000000
 H         1.407106000000      5.257032000000     -0.505238000000
 C         2.366458000000      4.486566000000      1.262401000000
 H         2.197718000000      3.746497000000      2.056446000000
 H         2.446705000000      5.481462000000      1.718608000000
 O         3.570331000000      4.166160000000      0.559795000000
 C         4.728242000000      4.184598000000      1.402539000000
 H         4.871777000000      5.187849000000      1.820708000000
 H         5.580683000000      3.921221000000      0.774561000000
 H         4.622322000000      3.451704000000      2.210706000000
 C         2.835233000000     -2.503208000000     -0.439587000000
 C         2.869124000000     -3.395092000000     -1.528887000000
 Cl        3.055929000000      0.898245000000      1.248158000000
 Cl        3.128841000000      0.954381000000     -2.319412000000
 Zn        2.458577000000     -0.579251000000     -0.651307000000
 C         3.325567000000     -5.278692000000     -0.074491000000
 C         3.064584000000     -3.048730000000      0.836689000000
 C         3.307323000000     -4.414146000000      1.023629000000
 C         3.105702000000     -4.763970000000     -1.356267000000
 H         2.702735000000     -3.022289000000     -2.538921000000
 H         3.042709000000     -2.400567000000      1.710835000000
 H         3.473404000000     -4.804560000000      2.025795000000
 H         3.121292000000     -5.427429000000     -2.218960000000
 H         3.510095000000     -6.341292000000      0.066220000000
 Li        3.221230000000      2.578736000000     -0.580468000000

 