Al’

 C                  3.92595600    1.68606600    1.17160100
 H                  4.11844300    2.43299400    1.93681600
 C                 -5.05479200   -0.59288100   -0.28647000
 N                 -1.06398700    0.53543200   -0.95303600
 C                 -2.83203200    2.50531900   -0.01665500
 H                 -1.80317100    2.43392500    0.36832900
 N                  1.14441200    0.46244100   -0.94390200 
 C                 -1.84238100   -2.30909100   -1.37466600
 H                 -0.82969700   -1.89094700   -1.43386400
 C                 -2.21162400   -2.79786700   -2.77475400
 C                 -4.63607200    0.71607900   -0.06473800
 H                 -5.35427200    1.45785900    0.27516500
 C                  2.64012200    1.56095600    0.64416700
 C                  3.21373000   -1.28317200   -1.87562700
 H                  2.14620600   -1.54642600   -1.82879000
 C                  3.46482500   -0.25024100   -0.79713700
 C                 -4.13607900   -1.54577600   -0.70094500
 H                 -4.46268300   -2.57037000   -0.87117100
 C                 -2.79182800   -1.22229000   -0.91068100
 C                  1.52382500    2.50044700    1.06467000
 H                  0.60260800    1.91292200    1.17480000
 C                  4.01756600   -2.56487500   -1.68411000
 C                 -1.79790900   -3.47156800   -0.38371300
 C                  4.73602700   -0.07773900   -0.24735800
 H                  5.55358100   -0.70968400   -0.58625300
 C                  1.76192100    3.17802200    2.40824400
 C                  2.41475000    0.57487200   -0.34526500
 C                 -3.30771900    1.08722900   -0.26087100
 C                  1.26041200    3.55275100   -0.01410700
 C                  4.96946000    0.87845000    0.73235600
 C                 -2.38333900    0.10818500   -0.69343800
 C                  0.02298200    0.12565900   -0.28981800
 C                  3.47484000   -0.68784900   -3.25973700
 C                 -3.66016100    3.25880900    1.01654200
 C                 -2.76947000    3.29343300   -1.32554900
 C                  0.00065400   -0.64989700    0.96658100
 C                  0.92809900   -1.67883800    1.16980900
 C                 -0.94626700   -0.38720300    1.96435800
 C                  0.89623000   -2.43460300    2.33352300
 H                  1.66344400   -1.89327400    0.39874600
 C                 -0.95995900   -1.13701300    3.13241000
 H                 -1.66525100    0.41634600    1.82493000
 H                  1.61717100   -3.23706700    2.47307100
 H                 -1.69361100   -0.91497100    3.90404000
 C                 -0.04687600   -2.17845200    3.33483100
 C                 -0.09496500   -3.01149300    4.57776600
 H                 -0.76701400   -3.86833900    4.45248500
 H                  0.88882800   -3.41286100    4.83449500
 H                 -0.46426300   -2.44075000    5.43385600
 Al                 0.08984000    1.09251400   -2.61808400
 H                 -3.19176700    4.21967400    1.25123900
 H                 -4.66925400    3.47832500    0.65058700
 H                 -3.76161300    2.69506500    1.94961600
 H                 -6.09457000   -0.86698200   -0.13114700
 H                 -2.13213400    2.80008200   -2.06888300
 H                 -3.76841400    3.38956300   -1.76551100
 H                 -2.37473600    4.30223000   -1.16280700
 H                 -1.04249000   -4.20743900   -0.67913000
 H                 -1.55942700   -3.12785400    0.62770800
 H                 -2.76178400   -3.99109000   -0.34060300
 H                 -1.51066900   -3.56456400   -3.12098500
 H                 -3.21500300   -3.23825300   -2.78496000
 H                 -2.20576900   -1.97917400   -3.50099200
 H                  3.88710000   -2.98367600   -0.68083000
 H                  3.70867200   -3.32288400   -2.41026200
 H                  5.08988200   -2.39952100   -1.83448100
 H                  2.86351500    0.20376300   -3.43891800
 H                  4.52516500   -0.39064200   -3.35846900
 H                  3.25301300   -1.41077800   -4.05205000
 H                  0.87478200    3.74417400    2.70754200
 H                  1.98062500    2.45102000    3.19614900
 H                  2.59512400    3.88808300    2.36565300
 H                  0.43226700    4.21088800    0.27199500
 H                  2.14753900    4.17495400   -0.17462000
 H                  1.00565200    3.09882700   -0.98076200
 H                  5.96352600    0.99648700    1.15460200

Al.Al

 C                 -3.43694200   -3.47363700   -2.87676000
 H                 -3.75865700   -3.57514400   -3.91201100
 C                 -3.99737400    4.42919800    2.57306600
 N                 -2.77155600    1.31552600    0.02193900
 C                 -3.41740900    3.83795100   -1.15299900
 H                 -3.60333400    2.87020300   -1.64299100
 N                 -2.52547100   -0.82149300   -0.44189000
 C                 -2.88123200    0.80934800    2.92156900
 H                 -2.48915100    0.14230200    2.14347100
 C                 -1.76980200    0.97430600    3.95731000
 C                 -3.91940000    4.63575700    1.20001600
 H                 -4.17580900    5.60899100    0.78865200
 C                 -3.26968000   -2.19159900   -2.34270900
 C                 -2.24810000   -3.05768400    1.24715200
 H                 -2.76144100   -2.15501200    1.61196600
 C                 -2.63913000   -3.22528600   -0.20732300
 C                 -3.66831400    3.18754600    3.09866600
 H                 -3.72044000    3.02694100    4.17421600
 C                 -3.25824300    2.13247300    2.27946900
 C                 -3.56152400   -0.98451500   -3.21147300
 H                 -3.37618600   -0.07596700   -2.62306200
 C                 -2.68134600   -4.22027700    2.13119500
 C                 -4.09812900    0.13546000    3.55793700
 C                 -2.81920100   -4.48125600   -0.78282900
 H                 -2.66494300   -5.37299100   -0.18070800
 C                 -5.02958200   -0.95872400   -3.63656600
 C                 -2.84630000   -2.07855500   -1.00619800
 C                 -3.52913300    3.61062900    0.33952100
 C                 -2.63549100   -0.93141900   -4.42476300
 C                 -3.20391800   -4.60938700   -2.11499100
 C                 -3.20530600    2.34939600    0.88517700
 C                 -3.40493200    0.13161800   -0.10224000
 C                 -0.75025400   -2.80520200    1.39580500
 C                 -4.42559100    4.84183000   -1.69864600
 C                 -1.99150700    4.25126500   -1.51201800
 C                 -4.85820100   -0.05094800    0.02529200
 C                 -5.41625700   -1.26381500    0.45529500
 C                 -5.72481600    0.99833700   -0.31325400
 C                 -6.79276400   -1.41316100    0.54751400
 H                 -4.76759500   -2.08869800    0.73194000
 C                 -7.09981200    0.83632500   -0.22804400
 H                 -5.31066300    1.93775700   -0.66628000
 H                 -7.20631000   -2.35989200    0.88780900
 H                 -7.75471700    1.65846400   -0.50841000
 C                 -7.66047600   -0.36882500    0.20902300
 C                 -9.14328900   -0.52831900    0.33542000
 H                 -9.48619900   -0.24664900    1.33778800
 H                 -9.45474800   -1.56346200    0.17214100
 H                 -9.68081800    0.10572700   -0.37453100
 Al                -1.07268600    0.58207100   -0.75483900
 H                 -4.38203700    4.87243500   -2.79156000
 H                 -4.22208000    5.85816200   -1.34412500
 H                 -5.45093700    4.59055500   -1.40751600
 H                 -4.31040900    5.23609400    3.22995300
 H                 -1.26347600    3.51880500   -1.14754300
 H                 -1.73872100    5.21555300   -1.05591200
 H                 -1.85827000    4.34268300   -2.59571800
 H                 -3.83975100   -0.86030300    3.93724100
 H                 -4.92502200    0.02565600    2.84980600
 H                 -4.46709900    0.72468300    4.40575700
 H                 -1.48144800   -0.00221300    4.36387000
 H                 -2.09394800    1.59637100    4.79944000
 H                 -0.87700900    1.43227900    3.51924100
 H                 -3.74498100   -4.45230400    2.01165900
 H                 -2.50381400   -3.98117800    3.18431000
 H                 -2.11542200   -5.13242200    1.91167900
 H                 -0.43026400   -1.92403000    0.82618600
 H                 -0.16547200   -3.65905200    1.03346900
 H                 -0.48324000   -2.63650500    2.44496000
 H                 -5.25494100   -0.05105700   -4.20626200
 H                 -5.69867000   -0.99149800   -2.77072100
 H                 -5.27084500   -1.81651300   -4.27477200
 H                 -2.84319000   -0.04726900   -5.03648300
 H                 -2.76561700   -1.81304900   -5.06271200
 H                 -1.58460000   -0.89257100   -4.12090700
 C                  2.29942400   -4.36588400   -0.17379300
 H                  2.15366400   -5.03899300   -1.01703100
 C                  5.32944700    4.67077000   -0.57548600
 N                  2.83771500    1.29925600   -0.18931100
 C                  2.65682700    2.82755800   -2.58257100
 H                  2.50853400    1.73900800   -2.53339000
 N                  2.36799500   -0.72723400    0.54673100
 C                  4.71360600    1.93824800    1.99631800
 H                  4.14457800    1.01154200    1.87310900
 C                  4.08291900    2.68047200    3.17394600
 C                  4.44978200    4.32270200   -1.59484700
 H                  4.39990300    4.93366300   -2.49286300
 C                  2.26895200   -2.98633900   -0.39787300
 C                  2.92978300   -1.70192400    3.16177100
 H                  3.37887200   -0.78926400    2.74278700
 C                  2.67988300   -2.64351600    1.99873300
 C                  5.40334400    3.88309200    0.56466500
 H                  6.09142900    4.15370800    1.36360300
 C                  4.60739800    2.74438200    0.71629700
 C                  2.01148700   -2.46815000   -1.79839100
 H                  2.04480400   -1.37121900   -1.77518000
 C                  3.90967200   -2.25515000    4.19076000
 C                  6.15367900    1.53620900    2.30639200
 C                  2.68947300   -4.02672400    2.17356100
 H                  2.86360100   -4.43816000    3.16494900
 C                  3.08430500   -2.94707300   -2.77524800
 C                  2.45386000   -2.12752600    0.70158300
 C                  3.63474800    3.19652900   -1.48842200
 C                  0.61551300   -2.86847600   -2.27477100
 C                  2.49876100   -4.88804900    1.09706500
 C                  3.71070200    2.40857700   -0.32067300
 C                  3.29276000    0.04139700   -0.03962100
 C                  1.62477600   -1.28229900    3.83723300
 C                  3.14425900    3.17560500   -3.98372100
 C                  1.30143400    3.47232600   -2.30357000
 C                  4.62552900   -0.40964400   -0.47406500
 C                  5.37797800   -1.31792800    0.28031600
 C                  5.15558000    0.06193400   -1.68310000
 C                  6.62732100   -1.73386900   -0.16252600
 H                  4.99025900   -1.68533200    1.22614800
 C                  6.39810100   -0.36847700   -2.12329200
 H                  4.57236200    0.75464900   -2.28441800
 H                  7.20310400   -2.43367200    0.43903300
 H                  6.78879300   -0.00139800   -3.06983200
 C                  7.15955700   -1.27003100   -1.36935600
 C                  8.51349600   -1.70618500   -1.83637100
 H                  9.26330800   -0.92624200   -1.66127800
 H                  8.85207100   -2.60429800   -1.31402500
 H                  8.52257100   -1.91478700   -2.91015700
 Al                 1.10416300    0.85200600    0.77439500
 H                  2.45659100    2.77795900   -4.73616600
 H                  3.19695700    4.25852100   -4.14170300
 H                  4.13939100    2.76485300   -4.18419900
 H                  5.95731700    5.55224600   -0.67270000
 H                  0.94461000    3.21459100   -1.30043800
 H                  1.36916100    4.56584500   -2.35681400
 H                  0.54370900    3.14015700   -3.02130800
 H                  6.18636300    0.84831600    3.15931500
 H                  6.62317900    1.03834300    1.45190400
 H                  6.76844400    2.40525500    2.56616000
 H                  4.11267100    2.06532500    4.08121700
 H                  4.61585900    3.61497600    3.38419600
 H                  3.03638700    2.93343100    2.97392800
 H                  4.84301000   -2.59255500    3.72771700
 H                  4.15808900   -1.48547800    4.92861300
 H                  3.49000000   -3.10259900    4.74385900
 H                  0.92553200   -0.83421700    3.12202500
 H                  1.12707000   -2.14730300    4.29314500
 H                  1.80775200   -0.54248900    4.62524400
 H                  2.93344100   -2.50537700   -3.76579700
 H                  4.08934200   -2.67968700   -2.43334100
 H                  3.05398100   -4.03623100   -2.89498100
 H                  0.41760400   -2.48568100   -3.28183100
 H                  0.49873900   -3.95846000   -2.30409200
 H                 -0.16501400   -2.47907800   -1.61107800
 H                  2.51334700   -5.96371100    1.25026900
 H                 -3.33452100   -5.59574300   -2.55178100

TS-1di benzene

 Al                -1.53015100    0.28885300   -1.82608400
 Al                 1.01475000    0.03636900   -1.18150000
 N                 -2.69474700   -0.91043100   -0.69359600
 N                 -2.52620600    1.26160700   -0.36211100
 N                  2.22718800   -1.04592400   -0.02929700
 N                  2.53770100    1.08161100   -0.49837500
 C                 -3.16378100    0.14177400    0.01082200
 C                 -4.21039100    0.05698000    1.03777900
 C                 -3.45092600   -2.09004400   -0.88180800
 C                 -4.77146000   -2.05192300   -1.38287000
 C                 -2.82369000   -3.32751700   -0.61655000
 C                 -2.71865100    2.54632100    0.17878700
 C                 -2.29103600    2.88149700    1.48156400
 C                 -3.32779600    3.51970100   -0.65047000
 C                  2.94834500    0.05598600    0.27949900
 C                  3.92474500    0.18185300    1.36449300
 C                  2.25510800   -2.24133700    0.73329900
 C                  1.80421100   -2.28718000    2.06818300
 C                  2.76851400   -3.40307800    0.10973200
 C                  4.60797000    2.14955200   -1.32003100
 C                  2.65652600    3.50008100   -0.71726700
 C                  0.04123800   -1.03019600   -4.40578200
 C                 -0.29503600    2.22010500    2.88691000
 H                  0.05884800    1.51587500    3.64806400
 H                  0.41346800    2.18984000    2.05318600
 H                 -0.24993000    3.22336300    3.32666900
 C                 -2.61229900    1.71635400    3.67820200
 H                 -3.64634500    1.48686000    3.40715500
 H                 -2.24793500    0.91540400    4.33198300
 H                 -2.61882300    2.64048300    4.26823700
 C                 -1.71480300    1.86420100    2.44742400
 H                 -1.67018500    0.89365600    1.93868300
 C                 -2.92800400    3.61826900   -3.13456200
 H                 -3.32397700    3.34407300   -4.11910100
 H                 -2.78902900    4.70621700   -3.11354500
 H                 -1.94002900    3.15436900   -3.03374700
 C                 -5.28271300    3.68870600   -2.24734200
 H                 -5.31542500    4.78358900   -2.27353900
 H                 -5.67579900    3.33125900   -3.20481500
 H                 -5.96877100    3.35799800   -1.45990300
 C                 -3.86885600    3.15912900   -2.02172300
 H                 -3.91859600    2.06356600   -2.07965100
 C                 -2.44298200    4.20362100    1.90963200
 H                 -2.11396700    4.46993900    2.91320000
 C                 -2.99246100    5.17897700    1.08790300
 H                 -3.08624200    6.20265800    1.43963600
 C                 -3.43835400    4.82895100   -0.18144000
 H                 -3.89237000    5.58414500   -0.82012200
 C                  1.09950400    4.73389300    0.84382100
 H                  0.07643600    4.75605500    1.23306000
 H                  1.78082100    4.56154800    1.68407000
 H                  1.31600900    5.72986200    0.44224600
 C                  0.28116000    3.91691100   -1.38662100
 H                  0.28284600    3.07855800   -2.09552600
 H                 -0.74331200    4.05993700   -1.02754400
 H                  0.57325500    4.81603500   -1.94312000
 C                  3.28615500    2.23723900   -0.81548600
 C                  5.68524400    0.65379700   -3.03094800
 H                  6.39326000    1.41735900   -3.37125600
 H                  6.15322600   -0.32295100   -3.19671800
 H                  4.80127600    0.71905700   -3.67318900
 C                  6.60412900    0.73980900   -0.70164000
 H                  7.05723000   -0.25403000   -0.79247900
 H                  7.35081400    1.47127900   -1.03166100
 H                  6.40337200    0.92566000    0.35703400
 C                  5.33806200    0.84160100   -1.55323700
 H                  4.67323800    0.01765500   -1.27375900
 C                  1.23429300    3.65160000   -0.22383400
 H                  0.93234900    2.69703900    0.22534400
 C                  5.27210600    3.32695700   -1.67134200
 H                  6.28982800    3.25580600   -2.05109100
 C                  4.66232000    4.56899500   -1.57375600
 H                  5.19581100    5.46940500   -1.86483000
 C                  3.35686400    4.64170600   -1.10913500
 H                  2.86333800    5.60869700   -1.04023000
 C                 -0.54091100   -3.25202800   -1.55509700
 H                 -0.89323500   -2.43432600   -2.19448800
 H                  0.52240000   -3.08245100   -1.34299000
 H                 -0.62549800   -4.17640400   -2.14109300
 C                 -0.91114200   -4.53043900    0.57479600
 H                  0.14309600   -4.42779800    0.84782400
 H                 -1.49329000   -4.61256500    1.49930800
 H                 -1.01193800   -5.47724600    0.03106400
 C                 -1.35479900   -3.34323000   -0.26409500
 H                 -1.14328300   -2.42582800    0.30230200
 C                 -6.85204500   -0.60058800   -1.35024800
 H                 -7.24213400    0.38723500   -1.62049000
 H                 -7.53496900   -1.34446900   -1.77570900
 H                 -6.89209500   -0.69370700   -0.26057700
 C                 -5.40146100   -0.72885200   -3.40536100
 H                 -5.97769400   -1.55553500   -3.83717300
 H                 -5.83070000    0.21010600   -3.77428500
 H                 -4.37538400   -0.80098400   -3.78308900
 C                 -5.43018300   -0.77635500   -1.87650300
 H                 -4.84893900    0.08452800   -1.53149700
 C                  2.95598000   -4.66657900   -2.08248200
 H                  3.15710800   -4.54180600   -3.15151400
 H                  3.60044100   -5.48063100   -1.73320800
 H                  1.91687300   -4.99277100   -1.96716700
 C                  3.22402700   -3.36490800   -1.33519000
 H                  2.64850500   -2.57095600   -1.82562700
 C                  4.69909900   -2.97802900   -1.44039800
 H                  5.01132300   -2.89717700   -2.48790600
 H                  4.89855800   -2.01560200   -0.95799000
 H                  5.33478800   -3.72999700   -0.95770400
 C                  1.15715400   -1.11013600    2.77147000
 H                  1.21314600   -0.23036600    2.11729000
 C                 -0.32368200   -1.39779600    3.02810500
 H                 -0.78831300   -0.59104600    3.60570900
 H                 -0.88126400   -1.49943000    2.09021400
 H                 -0.45227700   -2.32755600    3.59493500
 C                  1.87481200   -0.77150400    4.07805600
 H                  2.94625700   -0.61229900    3.92411600
 H                  1.45912000    0.13756300    4.52565400
 H                  1.75859300   -1.57531600    4.81375100
 C                 -3.55135800   -4.50530000   -0.77373200
 H                 -3.07713700   -5.45859100   -0.55402500
 C                 -4.87282500   -4.47594300   -1.20691700
 H                 -5.43331100   -5.40024900   -1.31789000
 C                 -5.46119200   -3.25976200   -1.52450800
 H                 -6.47937700   -3.24115400   -1.90844500
 C                  2.89513100   -4.57184300    0.86001300
 H                  3.30539100   -5.46297500    0.39156200
 C                  2.50471600   -4.61373500    2.19407900
 H                  2.61369600   -5.52958100    2.76821800
 C                  1.94724800   -3.48504800    2.77636700
 H                  1.60780100   -3.52621200    3.80955800
 C                 -5.19626000   -1.12525800    2.91007700
 H                 -5.19883400   -1.98273500    3.57962900
 C                 -6.16425200   -0.12644200    3.07234700
 C                 -6.14186000    0.95956300    2.19050400
 H                 -6.89545700    1.73845100    2.28604900
 C                 -5.18047100    1.05782600    1.19278400
 H                 -5.19228800    1.90583400    0.51321300
 C                 -4.23812400   -1.04169200    1.91071400
 H                 -3.49548300   -1.82878800    1.79875500
 C                  5.76818600    0.50539700    3.48766700
 C                  5.66574100   -0.70968600    2.79734900
 H                  6.30999000   -1.53931900    3.08063700
 C                  4.76087300   -0.87683000    1.76019100
 H                  4.70970400   -1.83189000    1.24616200
 C                  4.02548500    1.40121100    2.05307200
 H                  3.37520600    2.22603900    1.77307300
 C                  4.92904500    1.55365200    3.09573200
 H                  4.98418900    2.50422600    3.62157400
 C                  1.24395600   -1.33487900   -3.81978000
 H                  1.56347500   -2.37282400   -3.74451300
 C                  2.06298100   -0.30331000   -3.25519900
 H                  3.07778500   -0.54606700   -2.94121300
 C                  1.75413600    1.04619000   -3.63170400
 H                  2.46564800    1.83934400   -3.40362000
 C                  0.54320300    1.34598000   -4.20900400
 H                  0.28502700    2.37771400   -4.43346200
 C                 -0.41361700    0.31698600   -4.43821000
 H                 -1.33732500    0.55703100   -4.95214000
 H                 -0.60585700   -1.82222800   -4.77306600
 C                 -7.17743300   -0.20860000    4.17163700
 H                 -7.47814800   -1.24148300    4.36878800
 H                 -6.77744700    0.18973900    5.11160000
 H                 -8.07649900    0.36752900    3.93744700
 C                  6.73839900    0.66577200    4.61622000
 H                  7.75265700    0.38016900    4.31916100
 H                  6.77286400    1.69687300    4.97590900
 H                  6.47138000    0.02852100    5.46658300

TS-1di toluene

 Al                 1.50950500   -0.19920300   -1.49621000
 Al                -1.06862700    0.04778800   -0.96479400
 N                  2.60662600    1.01959600   -0.32135300
 N                  2.45801600   -1.15564900    0.00190800
 N                 -2.34809300    1.13523500    0.11714600
 N                 -2.63497400   -0.98941800   -0.37765000
 C                  3.07678300   -0.02894200    0.38904900
 C                  4.11359200    0.06490200    1.42320300
 C                  3.36690300    2.19375100   -0.53347400
 C                  4.67477100    2.14384100   -1.06535000
 C                  2.75012200    3.43761800   -0.27370700
 C                  2.63581700   -2.43845000    0.55238000
 C                  2.16623600   -2.76966200    1.84152400
 C                  3.26716500   -3.41642200   -0.25516800
 C                 -3.08663600    0.03331800    0.37981800
 C                 -4.12615000   -0.09410800    1.40526800
 C                 -2.41433600    2.32427800    0.88757300
 C                 -2.03115300    2.35834500    2.24337800
 C                 -2.88702700    3.49378500    0.24615300
 C                 -4.64599500   -2.07333100   -1.30862000
 C                 -2.73714200   -3.41221300   -0.55835800
 C                  0.16076400    1.10846500   -4.09510200
 C                  0.13277800   -2.12534000    3.19435300
 H                 -0.25429600   -1.41735300    3.93539000
 H                 -0.55404000   -2.12228900    2.34212000
 H                  0.09505900   -3.12240100    3.64841800
 C                  2.42546400   -1.57487200    4.03058900
 H                  3.46156200   -1.33307100    3.77801500
 H                  2.03616100   -0.77189800    4.66730600
 H                  2.43352600   -2.49267200    4.63048600
 C                  1.55611500   -1.74988300    2.78330000
 H                  1.50756100   -0.78558100    2.26268200
 C                  2.92576900   -3.49942500   -2.74908500
 H                  3.34793600   -3.22252500   -3.72213700
 H                  2.77207900   -4.58558200   -2.73970800
 H                  1.94186100   -3.02324900   -2.66790200
 C                  5.25606600   -3.61686200   -1.80754400
 H                  5.26801100   -4.71180600   -1.84548400
 H                  5.67968600   -3.25772600   -2.75126300
 H                  5.92850100   -3.30847400   -0.99971700
 C                  3.84754600   -3.06194900   -1.61168800
 H                  3.91847000   -1.96726300   -1.66396100
 C                  2.30294800   -4.09049400    2.27869000
 H                  1.94328900   -4.35295400    3.27265100
 C                  2.87599500   -5.06939300    1.47771100
 H                  2.95754400   -6.09198000    1.83560200
 C                  3.36054400   -4.72427100    0.22128000
 H                  3.83174300   -5.48256700   -0.40092100
 C                 -1.24649600   -4.62700300    1.08765200
 H                 -0.24332800   -4.63389900    1.52666900
 H                 -1.97061400   -4.46560800    1.89359500
 H                 -1.42634000   -5.62625400    0.67639900
 C                 -0.32568600   -3.79550900   -1.09577200
 H                 -0.30961700   -2.96174400   -1.81001200
 H                  0.68192600   -3.91444800   -0.68393300
 H                 -0.56981400   -4.70396100   -1.66025600
 C                 -3.35902900   -2.15258900   -0.72149300
 C                 -5.58543500   -0.59726500   -3.11440000
 H                 -6.26511700   -1.36603700   -3.49821500
 H                 -6.03941600    0.37698700   -3.32735400
 H                 -4.65482600   -0.66814300   -3.68632900
 C                 -6.67576600   -0.64804300   -0.85810000
 H                 -7.11451200    0.34724200   -0.99246400
 H                 -7.40162000   -1.37877500   -1.23313600
 H                 -6.55307500   -0.82335900    0.21414300
 C                 -5.35131600   -0.76656900   -1.61254600
 H                 -4.70455700    0.05800900   -1.29534900
 C                 -1.34330700   -3.54600500    0.01496900
 H                 -1.08108400   -2.58678800    0.48046400
 C                 -5.29024300   -3.25713000   -1.67514500
 H                 -6.28202600   -3.19400400   -2.11947600
 C                 -4.69046000   -4.49709800   -1.51044200
 H                 -5.20740900   -5.40346800   -1.81273600
 C                 -3.41562000   -4.56160800   -0.96536700
 H                 -2.93033400   -5.52764700   -0.84481500
 C                  0.45382300    3.35679300   -1.16324100
 H                  0.76743400    2.50072900   -1.77053100
 H                 -0.61053900    3.23880700   -0.93158700
 H                  0.57020000    4.25268300   -1.78727200
 C                  0.86380100    4.66314100    0.94202700
 H                 -0.18073500    4.55666200    1.25174700
 H                  1.47582800    4.76879900    1.84449700
 H                  0.93771300    5.60029100    0.37755100
 C                  1.28975800    3.46336800    0.11119400
 H                  1.08878300    2.55394600    0.69328300
 C                  6.74364500    0.68152900   -0.99600000
 H                  7.13196500   -0.31142800   -1.24986600
 H                  7.43259400    1.41758000   -1.42545700
 H                  6.77518800    0.78907700    0.09267300
 C                  5.30850400    0.77952100   -3.06385100
 H                  5.88199700    1.60103900   -3.50910300
 H                  5.74599300   -0.16385700   -3.41156900
 H                  4.28331500    0.83520500   -3.44903100
 C                  5.32651200    0.85637400   -1.53602500
 H                  4.73669000    0.00620400   -1.17910100
 C                 -2.97490800    4.78074900   -1.94017400
 H                 -3.10911400    4.66216200   -3.02023400
 H                 -3.65524100    5.57844200   -1.62236700
 H                 -1.95109700    5.12576500   -1.76020400
 C                 -3.26021200    3.46630700   -1.22275500
 H                 -2.64217200    2.68956100   -1.68891400
 C                 -4.71913900    3.05319300   -1.41595100
 H                 -4.97075100    2.98052300   -2.48025800
 H                 -4.92586400    2.08076200   -0.95752700
 H                 -5.39575700    3.78633900   -0.96067700
 C                 -1.42229400    1.17449100    2.96901800
 H                 -1.43064600    0.30427400    2.29920000
 C                  0.03727200    1.46915400    3.32340100
 H                  0.47079200    0.65874900    3.91930900
 H                  0.65329200    1.58817400    2.42499000
 H                  0.12154500    2.39178800    3.90959900
 C                 -2.21830400    0.81166200    4.22285600
 H                 -3.27773100    0.65055800    4.00129500
 H                 -1.82613700   -0.10319900    4.68000100
 H                 -2.15126800    1.60420000    4.97675600
 C                  3.47485200    4.61091800   -0.47249800
 H                  3.00722100    5.56898900   -0.25882300
 C                  4.78373500    4.57091300   -0.94163200
 H                  5.34190700    5.49191200   -1.08669600
 C                  5.36209100    3.34754700   -1.24955300
 H                  6.37033200    3.31870300   -1.65869100
 C                 -3.04029500    4.65940700    0.99571900
 H                 -3.41595100    5.55762600    0.51218200
 C                 -2.72147800    4.68883700    2.34927700
 H                 -2.85346500    5.60179900    2.92322400
 C                 -2.20494300    3.55181400    2.95247600
 H                 -1.92068500    3.58292200    4.00259400
 C                  5.08840100    1.26864400    3.28768700
 H                  5.08835600    2.13461700    3.94629000
 C                  6.05145500    0.26809600    3.47103400
 C                  6.03161700   -0.82953600    2.60413200
 H                  6.78115100   -1.60999600    2.71702600
 C                  5.07860900   -0.93725500    1.59922400
 H                  5.09350300   -1.79387500    0.93077900
 C                  4.13793600    1.17498300    2.28240600
 H                  3.39683400    1.96116300    2.15510800
 C                 -6.08970900   -0.41874100    3.41786400
 C                 -5.94525600    0.79583700    2.73833400
 H                 -6.60060500    1.62687300    2.98959500
 C                 -4.98140800    0.96376300    1.75349500
 H                 -4.89696400    1.92143500    1.24915500
 C                 -4.26604500   -1.31452800    2.08811900
 H                 -3.59735500   -2.13758600    1.84977100
 C                 -5.22584800   -1.46721400    3.07691800
 H                 -5.30585700   -2.41627500    3.60250500
 C                  1.18800600    2.13129100   -4.43895500
 H                  1.99826400    2.10866100   -3.68598900
 H                  1.66380000    1.93359400   -5.40507200
 H                  0.77742500    3.14407000   -4.45341000
 C                 -1.07646400    1.44585100   -3.59178700
 H                 -1.34632700    2.49878400   -3.50745400
 C                 -1.98940500    0.44994500   -3.12132500
 H                 -3.00905800    0.73887100   -2.86805900
 C                 -1.71123100   -0.91150300   -3.45555100
 H                 -2.46700000   -1.67427300   -3.27170900
 C                 -0.47544000   -1.25979200   -3.95194800
 H                 -0.24175400   -2.30172600   -4.15517500
 C                  0.53275400   -0.27202200   -4.10906200
 H                  1.47554300   -0.54929900   -4.57141800
 C                  7.05815800    0.36514000    4.57508000
 H                  7.43979500    1.38441800    4.68631200
 H                  6.61919500    0.08636800    5.54020100
 H                  7.91001700   -0.29823200    4.40511500
 C                 -7.14627900   -0.60094800    4.46214800
 H                 -8.03654400   -1.08646900    4.04552400
 H                 -6.79838600   -1.23356800    5.28367900
 H                 -7.46910200    0.35486800    4.88264300

TS-1di o-xylene

 Al                 1.51659500    0.02391700   -1.59615800
 Al                -1.06367600    0.16263500   -1.02943400
 N                  2.62821000    1.04490300   -0.26649700
 N                  2.46608300   -1.15211800   -0.25307000
 N                 -2.32989900    1.11771000    0.19943200
 N                 -2.63284700   -0.92811800   -0.55721300
 C                  3.09940900   -0.09614400    0.28223700
 C                  4.15224900   -0.16066800    1.30253700
 C                  3.37728300    2.24184300   -0.31969700
 C                  4.69694400    2.27628200   -0.82458000
 C                  2.73062600    3.43813700    0.06331200
 C                  2.63898400   -2.50179400    0.10687400
 C                  2.19444900   -3.01047200    1.34672600
 C                  3.23758800   -3.36174600   -0.84643100
 C                 -3.06035400   -0.01273500    0.33940900
 C                 -4.06001700   -0.28191300    1.37707200
 C                 -2.36925900    2.18238600    1.13782600
 C                 -1.93677000    2.02119700    2.47002400
 C                 -2.88037700    3.42676700    0.69843100
 C                 -4.65507200   -1.87583500   -1.59200800
 C                 -2.78868800   -3.32882500   -0.95568100
 C                  0.15057200    1.44657000   -4.20011300
 C                  0.21647600   -2.55684600    2.85545600
 H                 -0.12913300   -1.95864800    3.70521100
 H                 -0.50835500   -2.43307200    2.04501600
 H                  0.19014900   -3.60689600    3.16892200
 C                  2.53597400   -2.13204200    3.67103300
 H                  3.56704700   -1.86896900    3.42147000
 H                  2.17659700   -1.41869600    4.42201800
 H                  2.54859400   -3.12279500    4.14094300
 C                  1.62419400   -2.13082100    2.44146900
 H                  1.56205100   -1.10482700    2.05896800
 C                  2.78987900   -3.08884400   -3.30051600
 H                  3.16812900   -2.68624500   -4.24727500
 H                  2.61365000   -4.16362500   -3.43180400
 H                  1.82127000   -2.61563900   -3.10119100
 C                  5.15933300   -3.36942000   -2.49842200
 H                  5.14686800   -4.44724200   -2.69499000
 H                  5.54928500   -2.88288600   -3.39852400
 H                  5.87185500   -3.19098400   -1.68597000
 C                  3.77338400   -2.82719000   -2.16087400
 H                  3.86554400   -1.73680200   -2.06320900
 C                  2.32150300   -4.38181400    1.58659800
 H                  1.98035100   -4.77933500    2.54154000
 C                  2.86495500   -5.24191400    0.64164200
 H                  2.94104200   -6.30592600    0.84779700
 C                  3.32651400   -4.72472000   -0.56327600
 H                  3.77252800   -5.39079100   -1.29910700
 C                 -1.32814800   -4.75568200    0.54668700
 H                 -0.32723900   -4.82666900    0.98550100
 H                 -2.05547200   -4.68849400    1.36318800
 H                 -1.51293800   -5.69535900    0.01500700
 C                 -0.37335400   -3.67413800   -1.50549000
 H                 -0.31663700   -2.74718000   -2.08939500
 H                  0.62231300   -3.88499800   -1.10186400
 H                 -0.63671300   -4.48297100   -2.19846400
 C                 -3.37558600   -2.04332500   -1.00928900
 C                 -5.55743900   -0.21898500   -3.25280100
 H                 -6.28349800   -0.91456100   -3.68794500
 H                 -5.95851400    0.79317400   -3.37808000
 H                 -4.63833000   -0.29399900   -3.84241700
 C                 -6.63018200   -0.42663600   -0.99727400
 H                 -7.04533300    0.58593700   -1.05828800
 H                 -7.37763700   -1.11211400   -1.41318200
 H                 -6.50147200   -0.67780800    0.05909800
 C                 -5.31694300   -0.52474500   -1.77364800
 H                 -4.63705800    0.24494500   -1.39289700
 C                 -1.40442700   -3.55037500   -0.38581900
 H                 -1.13993400   -2.65701300    0.19574800
 C                 -5.32974600   -3.00208000   -2.06834100
 H                 -6.31648600   -2.87097900   -2.50922300
 C                 -4.76398300   -4.26755200   -2.01389900
 H                 -5.30236300   -5.12853300   -2.40001000
 C                 -3.49593400   -4.41692700   -1.46933000
 H                 -3.03984400   -5.40363000   -1.43402100
 C                  0.45345300    3.50363700   -0.89685300
 H                  0.77525300    2.75704100   -1.63527800
 H                 -0.61715000    3.35469000   -0.70756900
 H                  0.58247500    4.49000100   -1.36227700
 C                  0.80702000    4.46635800    1.39235100
 H                 -0.24823000    4.32409400    1.64395900
 H                  1.38548900    4.42149600    2.32151800
 H                  0.90714400    5.47947900    0.98520000
 C                  1.25818500    3.40595700    0.40031200
 H                  1.03916700    2.42059800    0.83204100
 C                  6.78654600    0.84622300   -0.89262100
 H                  7.20135700   -0.09700900   -1.26558100
 H                  7.47125800    1.64447700   -1.20063200
 H                  6.78839200    0.80719000    0.20082600
 C                  5.40788800    1.20188100   -2.96906100
 H                  5.98495600    2.07990100   -3.28217000
 H                  5.86615600    0.31684400   -3.42608500
 H                  4.39420500    1.30209600   -3.37418700
 C                  5.38120100    1.07126400   -1.44505700
 H                  4.79642400    0.17237700   -1.22584900
 C                 -3.11143800    5.03869400   -1.24244000
 H                 -3.30672000    5.10044700   -2.31749100
 H                 -3.79352200    5.74536100   -0.75755100
 H                 -2.08825000    5.38802300   -1.06284100
 C                 -3.31663700    3.61445100   -0.74026900
 H                 -2.69490700    2.94452300   -1.34882400
 C                 -4.76709000    3.17676200   -0.94307300
 H                 -5.05936100    3.25362100   -1.99735400
 H                 -4.91962000    2.13925000   -0.63084700
 H                 -5.45112000    3.80526700   -0.36002900
 C                 -1.30273800    0.75023200    3.00041900
 H                 -1.33574200   -0.02014800    2.21797800
 C                  0.16848000    0.99901600    3.34246500
 H                  0.61397800    0.12672400    3.83265600
 H                  0.75903800    1.21535000    2.44479900
 H                  0.27483400    1.85087100    4.02444600
 C                 -2.05828900    0.21968200    4.21979400
 H                 -3.12832000    0.10993100    4.01969800
 H                 -1.67033700   -0.75790700    4.52407700
 H                 -1.94649000    0.89287300    5.07715700
 C                  3.43991000    4.63704800    0.02554100
 H                  2.94916300    5.55670400    0.33470700
 C                  4.76190700    4.67216500   -0.40474300
 H                  5.30803100    5.61144900   -0.42203000
 C                  5.36790500    3.50282100   -0.84224300
 H                  6.38555100    3.53790800   -1.22693600
 C                 -3.02081900    4.46341200    1.62078900
 H                 -3.42868500    5.41603700    1.29373300
 C                 -2.64800500    4.29769900    2.94998700
 H                 -2.76890200    5.11218900    3.65870700
 C                 -2.09414600    3.09333900    3.35514200
 H                 -1.76991200    2.97197700    4.38677000
 C                  5.17419900    0.74345300    3.30562100
 H                  5.19702300    1.50263000    4.08459800
 C                  6.12567000   -0.28396000    3.32284500
 C                  6.07857800   -1.24019400    2.30224000
 H                  6.82049900   -2.03578700    2.28381200
 C                  5.10858300   -1.18707600    1.31033400
 H                  5.10349800   -1.93367600    0.52081500
 C                  4.20579000    0.81061400    2.31427500
 H                  3.47338400    1.61519600    2.31763700
 C                 -5.93669700   -0.89020600    3.40893100
 C                 -5.82823100    0.40395400    2.88854900
 H                 -6.47776900    1.18740100    3.27267500
 C                 -4.90700900    0.71098100    1.89622800
 H                 -4.85007800    1.72770000    1.52047400
 C                 -4.16275500   -1.58200900    1.90289600
 H                 -3.49592400   -2.35781300    1.53661100
 C                 -5.07936600   -1.87429200    2.90043300
 H                 -5.12936800   -2.88443000    3.30118400
 C                  1.20232700    2.45205700   -4.52778300
 H                  1.96603900    2.43965700   -3.72706400
 H                  1.73325800    2.21145400   -5.45452600
 H                  0.82495800    3.47360200   -4.60157300
 C                 -1.10722800    1.79191300   -3.73019900
 C                 -1.97568000    0.76495600   -3.23052800
 H                 -2.99949400    1.03821200   -2.97124300
 C                 -1.68745000   -0.59540000   -3.54960200
 H                 -2.44055700   -1.36083300   -3.36748000
 C                 -0.45088700   -0.93307800   -4.05240400
 H                 -0.20755900   -1.96978900   -4.26936300
 C                  0.53555100    0.07173700   -4.20376100
 H                  1.48729300   -0.18814500   -4.65805900
 C                  7.14800700   -0.36780600    4.41348900
 H                  7.46497200    0.62376500    4.74881900
 H                  6.74950700   -0.88722600    5.29302800
 H                  8.03688400   -0.91789900    4.09343400
 C                 -6.94644600   -1.22012400    4.46323200
 H                 -7.82665600   -1.71020800    4.03100700
 H                 -6.54040900   -1.90755000    5.21104600
 H                 -7.29815100   -0.32446900    4.98144600
 C                 -1.59630500    3.20904400   -3.74951700
 H                 -1.13804600    3.83229700   -2.97197200
 H                 -1.37659000    3.68993500   -4.70739700
 H                 -2.67952700    3.24888200   -3.60443200

TS-1di mesitylene

 Al                 1.47305200   -0.20852100   -1.51414500
 Al                -1.14342000    0.08432600   -1.11733500
 N                  2.60192200    1.08426900   -0.42622300
 N                  2.36221500   -1.05377900    0.08212800
 N                 -2.44268200    1.22858200   -0.07891300
 N                 -2.65002700   -0.94415600   -0.36083800
 C                  3.02504800    0.07709500    0.37749100
 C                  4.04891000    0.22732200    1.41702200
 C                  3.44298600    2.17563200   -0.77248300
 C                  4.72980600    1.96959800   -1.32652800
 C                  2.94280900    3.49020500   -0.63315000
 C                  2.54578400   -2.31647400    0.67956200
 C                  2.09070500   -2.59457700    1.98619500
 C                  3.17473100   -3.32912000   -0.08703200
 C                 -3.06814700    0.11922100    0.36875300
 C                 -3.91779800    0.00106900    1.55883000
 C                 -2.46107500    2.47674300    0.59678600
 C                 -1.78430100    2.67044400    1.82084300
 C                 -3.16947700    3.54339100   -0.01053800
 C                 -4.75964000   -2.06124000   -0.97178400
 C                 -2.76548200   -3.37330400   -0.41608400
 C                  0.18174100    1.10844000   -4.19279400
 C                  0.00809900   -1.88992800    3.21389900
 H                 -0.42402800   -1.13265100    3.87755600
 H                 -0.62484500   -1.94735000    2.32278400
 H                 -0.05570300   -2.85472500    3.73155300
 C                  2.26336700   -1.29772100    4.13250500
 H                  3.30068400   -1.03108600    3.91041100
 H                  1.82421400   -0.48727100    4.72625600
 H                  2.27588200   -2.19256400    4.76602800
 C                  1.45162500   -1.53728200    2.85939800
 H                  1.43106900   -0.60455600    2.28782100
 C                  2.98310600   -3.65603200   -2.59258000
 H                  3.49812000   -3.50279700   -3.54830600
 H                  2.83988800   -4.73510900   -2.45748100
 H                  1.99322800   -3.19064600   -2.67014000
 C                  5.24631800   -3.50859200   -1.50643800
 H                  5.33530300   -4.59844700   -1.43589200
 H                  5.70735200   -3.20727800   -2.45316000
 H                  5.84002300   -3.07855700   -0.69245900
 C                  3.79015800   -3.04854900   -1.44696800
 H                  3.78067400   -1.96196000   -1.60141400
 C                  2.25054800   -3.88679700    2.49246300
 H                  1.90113800   -4.10064100    3.50163100
 C                  2.82263100   -4.89951700    1.73375300
 H                  2.92099600   -5.90232300    2.14021200
 C                  3.27958100   -4.61236300    0.45332100
 H                  3.74930100   -5.39611600   -0.13831600
 C                 -1.09070500   -4.56902500    1.05198000
 H                 -0.06039200   -4.53406800    1.41902400
 H                 -1.76266900   -4.45661800    1.90977700
 H                 -1.25199900   -5.56905900    0.63455400
 C                 -0.39862200   -3.68163700   -1.19013500
 H                 -0.46478100   -2.84812800   -1.90290500
 H                  0.64325500   -3.76657500   -0.86335700
 H                 -0.65791100   -4.59795600   -1.73565500
 C                 -3.40669700   -2.12080800   -0.55142500
 C                 -5.90581900   -0.64188600   -2.70873200
 H                 -6.58967500   -1.44329300   -3.01003100
 H                 -6.41523300    0.31091200   -2.89091300
 H                 -5.03514000   -0.69020600   -3.37068500
 C                 -6.74821700   -0.64797100   -0.34615500
 H                 -7.23617800    0.32379700   -0.48273200
 H                 -7.48469300   -1.42015300   -0.59640400
 H                 -6.49950300   -0.75781000    0.71324000
 C                 -5.51123200   -0.76847900   -1.23655400
 H                 -4.85270000    0.07810300   -1.01783200
 C                 -1.31880200   -3.47654300    0.01168000
 H                 -1.03874100   -2.51703000    0.46672800
 C                 -5.43261200   -3.25818400   -1.22776200
 H                 -6.47085300   -3.21220900   -1.55215300
 C                 -4.80619400   -4.49078200   -1.11054100
 H                 -5.34764400   -5.40655600   -1.33035400
 C                 -3.47722600   -4.53615600   -0.71199100
 H                 -2.97653300   -5.49712900   -0.61894100
 C                  0.54200900    3.79127800   -1.23266600
 H                  0.56452200    2.86675800   -1.82453200
 H                 -0.47646700    3.92763600   -0.84663700
 H                  0.75977100    4.62311400   -1.91478300
 C                  1.44638600    4.96143800    0.79915400
 H                  0.45385300    5.00991900    1.25921400
 H                  2.19411700    4.94725400    1.59962600
 H                  1.58414800    5.89158900    0.23625000
 C                  1.55280300    3.72935200   -0.09132300
 H                  1.28775400    2.85439200    0.50939700
 C                  6.71941300    0.44795700   -0.99231300
 H                  7.07670800   -0.58263500   -1.09626600
 H                  7.44530400    1.09394900   -1.49873400
 H                  6.72939400    0.70461000    0.07143400
 C                  5.33440000    0.29737900   -3.09088600
 H                  5.96036400    1.01337400   -3.63641900
 H                  5.72432400   -0.70844500   -3.28781000
 H                  4.32113800    0.34957700   -3.50278000
 C                  5.32282500    0.59796600   -1.59268700
 H                  4.68773600   -0.16272200   -1.13043300
 C                 -3.97953500    4.55171000   -2.19305600
 H                 -4.42788400    4.30126000   -3.15987500
 H                 -4.55624700    5.38947200   -1.78621900
 H                 -2.96146300    4.91100500   -2.37319800
 C                 -4.01309500    3.34331700   -1.25932100
 H                 -3.61336500    2.47335000   -1.79480800
 C                 -5.46775100    3.01765000   -0.91033100
 H                 -6.07379900    2.94085600   -1.82006700
 H                 -5.56259300    2.06979400   -0.37375100
 H                 -5.90614600    3.80394800   -0.28416100
 C                 -1.12086100    1.55704300    2.61458900
 H                 -1.25861000    0.60582400    2.08345600
 C                  0.38347200    1.77523800    2.78198700
 H                  0.78679400    1.11277100    3.55552600
 H                  0.92762500    1.56663300    1.85470700
 H                  0.61154600    2.80477500    3.08397700
 C                 -1.78425100    1.43007100    3.98935000
 H                 -2.86596400    1.29253000    3.91229800
 H                 -1.37221400    0.57879000    4.54145100
 H                 -1.60338700    2.32517500    4.59511800
 C                  3.72951700    4.56864400   -1.03794600
 H                  3.34008700    5.57803500   -0.92761900
 C                  4.99700800    4.37579300   -1.57128600
 H                  5.60013200    5.22544800   -1.87977300
 C                  5.48109200    3.08364900   -1.71135400
 H                  6.46696700    2.92461500   -2.14450400
 C                 -3.14430700    4.79887100    0.59953600
 H                 -3.68488900    5.62304900    0.14131600
 C                 -2.44676500    5.01251800    1.78164300
 H                 -2.42847400    5.99867400    2.23736000
 C                 -1.78570500    3.95189900    2.38190900
 H                 -1.25552500    4.11302700    3.31894500
 C                  5.04043200    1.58506300    3.16575600
 H                  5.06481300    2.51699300    3.72685200
 C                  5.95595300    0.57284700    3.47953800
 C                  5.90528400   -0.61041300    2.73464500
 H                  6.61860800   -1.40408400    2.94706800
 C                  4.96853200   -0.78780100    1.72447100
 H                  4.96476400   -1.71173600    1.15291100
 C                  4.10632600    1.42165400    2.15436000
 H                  3.40094200    2.21800000    1.92722000
 C                 -5.50142000   -0.32787700    3.89100300
 C                 -5.52095100    0.86689000    3.16445000
 H                 -6.15486900    1.68422900    3.50149900
 C                 -4.74091900    1.03852300    2.02832000
 H                 -4.77093100    1.98926200    1.50948700
 C                 -3.88877000   -1.19739500    2.29680700
 H                 -3.23608700   -2.00448400    1.97611200
 C                 -4.65812900   -1.35106600    3.43900600
 H                 -4.60310600   -2.28311600    3.99744800
 C                 -1.09198100    1.35333400   -3.72800800
 C                 -1.92100500    0.24003400   -3.33714900
 H                 -2.98501000    0.43486400   -3.17514000
 C                 -1.55219100   -1.06533900   -3.82472900
 C                 -0.26749500   -1.26920200   -4.27515900
 H                  0.04062500   -2.26844200   -4.58144800
 C                  0.67783000   -0.21101500   -4.34758000
 H                  0.83761000    1.94664500   -4.42697400
 C                  6.93794000    0.75117000    4.59558000
 H                  7.28653600    1.78597600    4.65876600
 H                  6.48408700    0.51060400    5.56428100
 H                  7.81264900    0.10516300    4.48316500
 C                 -6.36053500   -0.51327700    5.10236200
 H                 -6.68153000    0.44464700    5.51937400
 H                 -7.26723000   -1.08158000    4.86406800
 H                 -5.83958500   -1.06826900    5.88786800
 C                 -1.59989300    2.74782400   -3.58766100
 H                 -0.92069800    3.47083400   -4.04684100
 H                 -2.59011100    2.86108600   -4.04308600
 H                 -1.70696500    3.02885000   -2.53473600
 C                 -2.56271800   -2.16392200   -3.88206900
 H                 -3.21737200   -2.02373500   -4.75172200
 H                 -2.09326700   -3.14702300   -3.97722500
 H                 -3.21297700   -2.18143300   -3.00506000
 C                  1.98153700   -0.44100600   -5.05035300
 H                  2.46904200   -1.36228200   -4.72322000
 H                  1.80763600   -0.52573100   -6.13347600
 H                  2.67675200    0.38652500   -4.89429800

1

 Al                -1.27828400    0.14987100   -1.37588500
 Al                 1.25788100   -0.15233400   -1.35151500
 N                 -2.44780000    1.21118900   -0.17860400
 N                 -2.72724500   -0.93496300   -0.59079400
 N                  2.43494900   -1.22124200   -0.16260900
 N                  2.69388400    0.93317600   -0.54565200
 C                 -3.16415800    0.11595600    0.13038600
 C                 -4.23121400    0.04542100    1.14005700
 C                 -2.49794300    2.44848800    0.50070800
 C                 -2.14826800    2.57372200    1.86031900
 C                  2.50234500   -2.46895300    0.49610300
 C                  3.14638200   -0.12494500    0.15557400
 C                 -1.59566900    1.42943900    2.68882700
 H                 -1.59990200    0.51674800    2.07903600
 C                 -3.47512100   -2.11363800   -0.82831600
 C                  3.44369600    2.10666300   -0.80604900
 C                 -6.22790100   -0.13063500    3.12713400
 C                 -5.11198200    1.11239300    1.36287900
 H                 -5.02875900    2.01755300    0.76730900
 C                 -6.09625500    1.01742000    2.33823300
 H                 -6.77579600    1.85201200    2.49524400
 C                  2.88834500    3.36284900   -0.48192700
 C                 -2.86916000    3.58680400   -0.25520400
 C                 -0.14333700    1.71691000    3.07916200
 H                  0.51234900    1.75453600    2.20209300
 H                  0.24480500    0.94729700    3.75425300
 H                 -0.05818000    2.67882600    3.59744600
 C                  2.88287600   -3.59126600   -0.27965200
 C                  4.22052700   -0.05921300    1.15766600
 C                 -2.97908900    4.81611600    0.39246500
 H                 -3.27219300    5.69370500   -0.17761100
 C                  1.41076000   -0.27983800   -3.38127600
 H                  2.42185800   -0.50784000   -3.73905300
 C                 -5.33512200   -1.18678900    2.90892800
 H                 -5.40944100   -2.08274400    3.52109700
 C                  2.16375000   -2.61994700    1.85594200
 C                 -4.35617300   -1.10666300    1.92942100
 H                 -3.66367400   -1.93161300    1.78062300
 C                 -4.75979600   -2.05303800   -1.41469400
 C                  5.10002500   -1.12791500    1.37964200
 H                  5.01421800   -2.03426900    0.78678200
 C                 -2.89278000   -3.36373100   -0.52678700
 C                  4.70314400    2.03508400   -1.44541300
 C                  3.00439500   -4.83045300    0.34678100
 H                  3.30283800   -5.69582300   -0.23902300
 C                  1.49702500    3.50075400    0.09570400
 H                  1.14588200    2.49791000    0.37203000
 C                  3.62543000    4.51743900   -0.74967600
 H                  3.19446200    5.48462700   -0.49866700
 C                  4.35139300    1.09314600    1.94595100
 H                  3.66053000    1.91931600    1.79794200
 C                 -2.43850000    1.16816400    3.93694300
 H                 -2.37158300    2.00668600    4.63972500
 H                 -2.08419300    0.27427500    4.46260800
 H                 -3.49505600    1.02042600    3.69461300
 C                 -2.27375400    3.83018100    2.46308800
 H                 -2.01479100    3.93424600    3.51543200
 C                 -2.70280900    4.93993100    1.75038300
 H                 -2.79792400    5.90386200    2.24248800
 C                  1.59538400   -1.49749300    2.70278200
 H                  1.58123300   -0.57681500    2.10570500
 C                  0.97067300    1.11156700   -3.72798100
 H                  1.72438000    1.86404800   -3.95627200
 C                  6.08797700   -1.03345400    2.35120100
 H                  6.76610800   -1.86946000    2.50678500
 C                 -1.37655800    0.39709000   -3.39683100
 H                 -2.37179300    0.66597200   -3.77043600
 C                 -0.34133800    1.42816100   -3.72821100
 H                 -0.66496800    2.43964600   -3.97181700
 C                  2.31179100   -3.88303000    2.43944100
 H                  2.06421400   -4.00561700    3.49248300
 C                  6.22514600    0.11515200    3.13833700
 C                  4.88614500    4.45542000   -1.32709100
 H                  5.44943100    5.36450400   -1.51870800
 C                 -1.47396400   -3.47069600   -0.01440600
 H                 -1.16977800   -2.47570000    0.33790500
 C                  0.39110100   -1.26539400   -3.86245700
 H                  0.72699900   -2.24495700   -4.20039000
 C                  5.40700000    3.21838000   -1.67867800
 H                  6.37869500    3.16064900   -2.16621000
 C                  5.33379100    1.17277600    2.92182900
 H                  5.41193100    2.06952700    3.53239400
 C                 -5.38301800   -0.76096300   -1.89966600
 H                 -4.74103600    0.06937200   -1.59297100
 C                 -0.91875900   -0.94841800   -3.87735200
 H                 -1.66281500   -1.66741600   -4.21650600
 C                  2.74333200   -4.97769800    1.70538500
 H                  2.85229400   -5.94820000    2.18144100
 C                  5.29432200    0.73958100   -1.96062200
 H                  4.62969800   -0.08118900   -1.67498900
 C                  2.43664800   -1.23700500    3.95187000
 H                  2.39273400   -2.08782800    4.64155000
 H                  2.06347300   -0.36037000    4.49327000
 H                  3.48832100   -1.06002000    3.70775600
 C                 -5.45676700   -3.24434900   -1.62775800
 H                 -6.44690200   -3.19723100   -2.07774500
 C                  1.45790500    4.37462600    1.34658800
 H                  2.12548400    3.99929200    2.13017100
 H                  0.44149300    4.40807500    1.75483900
 H                  1.75474400    5.40634600    1.12752900
 C                 -3.13762200    3.45986900   -1.74223500
 H                 -2.45852700    2.68524900   -2.12448200
 C                  0.14929800   -1.81832800    3.09124000
 H                 -0.50502900   -1.86186700    2.21355100
 H                 -0.25531600   -1.06325700    3.77330300
 H                  0.08432700   -2.78702200    3.59991400
 C                 -7.30556600   -0.23652600    4.16072100
 H                 -7.61869000    0.74647500    4.52174200
 H                 -6.98390100   -0.82910500    5.02144200
 H                 -8.19679200   -0.72748200    3.75300600
 C                  3.16528200   -3.43500800   -1.76170800
 H                  2.49951600   -2.64494600   -2.13585400
 C                 -3.62549400   -4.52616500   -0.76969400
 H                 -3.17662200   -5.48934200   -0.53707300
 C                  0.54513700    4.04432700   -0.96846400
 H                  0.90394700    5.00491900   -1.35783300
 H                 -0.45157000    4.20492300   -0.54763600
 H                  0.45635500    3.35357200   -1.81614900
 C                 -6.76977900   -0.52206700   -1.30671000
 H                 -7.49276500   -1.25676800   -1.67881000
 H                 -7.14370400    0.47019200   -1.58367500
 H                 -6.76047800   -0.58809900   -0.21453100
 C                 -4.90739500   -4.47586500   -1.30116600
 H                 -5.46655200   -5.39097400   -1.47552700
 C                  6.67605900    0.45783900   -1.37316600
 H                  7.41140000    1.18802500   -1.72993400
 H                  7.03147200   -0.53448500   -1.67363600
 H                  6.67059000    0.49990400   -0.27994100
 C                 -5.43344800   -0.73378200   -3.42741500
 H                 -4.43753200   -0.86288000   -3.86302000
 H                 -5.84224700    0.21640000   -3.78852100
 H                 -6.06962500   -1.53798000   -3.81430800
 C                  5.35236200    0.74645900   -3.48854800
 H                  4.36522600    0.92028300   -3.92804100
 H                  5.73076600   -0.20861600   -3.86924900
 H                  6.01942600    1.53559900   -3.85371300
 C                 -1.31985400   -4.44523200    1.14889500
 H                 -1.99225800   -4.20092400    1.97866500
 H                 -0.29186800   -4.42226800    1.52751900
 H                 -1.52894300   -5.47727400    0.84641500
 C                 -2.85464700    4.73439100   -2.52791000
 H                 -3.57632900    5.52698000   -2.30025100
 H                 -2.92861700    4.53661800   -3.60181500
 H                 -1.85228000    5.12506200   -2.32620400
 C                 -0.54220900   -3.85268500   -1.16371600
 H                 -0.84130500   -4.81309000   -1.60143700
 H                  0.48702000   -3.95284700   -0.80653200
 H                 -0.55902400   -3.10414700   -1.96566000
 C                  7.30656900    0.21984000    4.16803000
 H                  6.98970600    0.81537000    5.02849500
 H                  8.19795700    0.70704600    3.75618600
 H                  7.61782000   -0.76335900    4.53014500
 C                 -4.56580500    2.98229500   -2.00273400
 H                 -4.78077900    2.05147200   -1.47015700
 H                 -4.73564100    2.80332300   -3.07028900
 H                 -5.29135500    3.73358100   -1.66803300
 C                  2.88064600   -4.69021800   -2.57733900
 H                  3.58929100   -5.49549900   -2.35344600
 H                  2.97523200   -4.47278300   -3.64569300
 H                  1.87075800   -5.07316000   -2.40017000
 C                  4.60184800   -2.96712800   -1.99309700
 H                  4.82456300   -2.05844000   -1.42660600
 H                  4.78363800   -2.75365700   -3.05248900
 H                  5.31453400   -3.73893500   -1.67800300

2

 Al                -1.26903100    0.07470000   -1.31171400
 Al                 1.27135800   -0.21766600   -1.29912400
 N                 -2.71916800   -0.92475300   -0.41190900
 N                 -2.40817900    1.24451200   -0.18819500
 N                  2.45301000   -1.21046100   -0.05141800
 N                  2.72228600    0.91152100   -0.58049200
 C                 -3.12923500    0.18776300    0.22709000
 C                 -4.17281900    0.21308000    1.26297500
 C                 -3.48217000   -2.10791800   -0.55677300
 C                 -4.78316400   -2.07884900   -1.11151100
 C                 -2.88494200   -3.34254600   -0.22145200
 C                 -2.43015700    2.53218600    0.39236500
 C                 -2.05845400    2.75817900    1.73305300
 C                 -2.80313300    3.61220800   -0.44380400
 C                  3.17440200   -0.10015700    0.18648600
 C                  4.25654300    0.02302100    1.17445000
 C                  2.51622800   -2.41200000    0.68825600
 C                  2.18805500   -2.46879500    2.05764500
 C                  2.88159000   -3.58683800   -0.01340600
 C                  4.74229400    1.92886800   -1.55651300
 C                  2.92482000    3.33645500   -0.72075400
 C                 -0.92564700   -1.25397900   -3.73401100
 C                 -0.03594800    1.97490200    2.97287700
 H                  0.35831600    1.25472000    3.69738300
 H                  0.59980500    1.93573800    2.08120300
 H                  0.07167600    2.97305700    3.41262400
 C                 -2.31662700    1.52695100    3.92215400
 H                 -3.38080200    1.37984500    3.71588600
 H                 -1.96408400    0.66991100    4.50698500
 H                 -2.21961800    2.41501600    4.55721300
 C                 -1.50008600    1.67673200    2.63876500
 H                 -1.52811000    0.71826100    2.10489400
 C                 -2.82215600    4.58493800   -2.79647600
 H                 -2.91419100    4.30744800   -3.85111000
 H                 -3.53988200    5.39329600   -2.61686200
 H                 -1.81654300    4.98828100   -2.64128900
 C                 -4.52544000    2.88033400   -2.11844700
 H                 -5.24580500    3.65711300   -1.83459800
 H                 -4.70731500    2.62020800   -3.16712800
 H                 -4.73609300    1.99358400   -1.51379700
 C                 -3.09360600    3.37352900   -1.91292300
 H                 -2.42019600    2.57115500   -2.24557800
 C                 -2.16667400    4.05799300    2.23958800
 H                 -1.89088700    4.24050300    3.27686000
 C                 -2.59859900    5.11333900    1.44993500
 H                 -2.67980200    6.11283500    1.86803700
 C                 -2.89428800    4.88857300    0.10916700
 H                 -3.18834600    5.72263000   -0.52247900
 C                  1.49986700    4.48331400    1.02629400
 H                  0.48312100    4.55794300    1.42790100
 H                  2.15964900    4.14940300    1.83476600
 H                  1.81324800    5.49401300    0.74189800
 C                  0.59336000    4.01907600   -1.26823000
 H                  0.50167800    3.28056000   -2.07421100
 H                 -0.40440600    4.21426300   -0.86488600
 H                  0.96461200    4.95142800   -1.71088700
 C                  3.47859700    2.05594900   -0.93309100
 C                  5.37743000    0.48167000   -3.49327500
 H                  6.04206100    1.23937300   -3.92362200
 H                  5.75271300   -0.50086100   -3.80002800
 H                  4.38723100    0.62155700   -3.93814300
 C                  6.71410000    0.35766300   -1.36979200
 H                  7.06517100   -0.65646700   -1.59237900
 H                  7.44920100    1.05452500   -1.78829800
 H                  6.71585500    0.48688300   -0.28349100
 C                  5.32937500    0.59530800   -1.96921700
 H                  4.66575400   -0.19943100   -1.61630900
 C                  1.53089500    3.52989300   -0.16556600
 H                  1.16184900    2.55271200    0.17280200
 C                  5.45233100    3.08673300   -1.88012700
 H                  6.42695800    2.98564000   -2.35457100
 C                  4.93359400    4.35028100   -1.63602700
 H                  5.50169400    5.23879100   -1.89720200
 C                  3.66790700    4.46283500   -1.07775700
 H                  3.23762100    5.44860200   -0.91235800
 C                 -0.54463400   -3.87427600   -0.87035500
 H                 -0.54398900   -3.15534000   -1.69915700
 H                  0.48413300   -3.98780600   -0.51592200
 H                 -0.87195200   -4.84117100   -1.27269200
 C                 -1.28963300   -4.33225700    1.48490000
 H                 -0.25746900   -4.28877100    1.85025200
 H                 -1.95274700   -4.03965400    2.30644100
 H                 -1.50361500   -5.37944200    1.24405900
 C                 -1.45718800   -3.42488900    0.26986500
 H                 -1.14407600   -2.41349200    0.56152400
 C                 -6.79421800   -0.55984900   -0.95125600
 H                 -7.19017200    0.42091300   -1.23872500
 H                 -7.53134200   -1.31114700   -1.25673500
 H                 -6.72173800   -0.58917600    0.14003900
 C                 -5.58522600   -0.84275900   -3.13774900
 H                 -6.21814400   -1.67804400   -3.45834900
 H                 -6.04504300    0.08178300   -3.50381000
 H                 -4.61371000   -0.95746600   -3.62925500
 C                 -5.44231900   -0.81221200   -1.61614400
 H                 -4.79118500    0.03360900   -1.38115800
 C                  2.85045900   -4.83521500   -2.23380600
 H                  2.93749200   -4.68847500   -3.31479000
 H                  3.55308100   -5.63154100   -1.96351700
 H                  1.83844200   -5.19548600   -2.02424200
 C                  3.15475000   -3.53240200   -1.50444300
 H                  2.49559900   -2.76079900   -1.92574700
 C                  4.59501400   -3.09861300   -1.77588900
 H                  4.77106200   -2.95762800   -2.84825000
 H                  4.83311100   -2.15751300   -1.27215400
 H                  5.30082600   -3.85677800   -1.41542200
 C                  1.63728500   -1.28600800    2.83065200
 H                  1.62840800   -0.40764200    2.17308400
 C                  0.19020500   -1.56321300    3.24757400
 H                 -0.20297400   -0.75690600    3.87581400
 H                 -0.46849300   -1.66131800    2.37743500
 H                  0.11713100   -2.49287000    3.82365400
 C                  2.49071100   -0.95046700    4.05329300
 H                  3.54113700   -0.79643600    3.78833900
 H                  2.12781200   -0.03798300    4.53960400
 H                  2.44818200   -1.75403100    4.79755200
 C                 -3.60954000   -4.51948300   -0.41297000
 H                 -3.14483400   -5.46974400   -0.15881000
 C                 -4.90115900   -4.49969300   -0.92149200
 H                 -5.45305000   -5.42540500   -1.05867900
 C                 -5.47115100   -3.28378400   -1.27032500
 H                 -6.47175100   -3.26013800   -1.69855800
 C                  2.99792900   -4.78240900    0.69388600
 H                  3.28490000   -5.68737900    0.16482200
 C                  2.74646700   -4.83630900    2.06121400
 H                  2.85114300   -5.77369700    2.60037200
 C                  2.33014100   -3.69102900    2.72359100
 H                  2.09012800   -3.74019400    3.78438100
 C                 -5.25646300   -0.86697100    3.14084500
 H                 -5.33083100   -1.71403800    3.81909500
 C                 -6.12869800    0.21718400    3.29820000
 C                 -5.99843900    1.30026900    2.42223600
 H                 -6.66355000    2.15413700    2.52937400
 C                 -5.03451700    1.30655100    1.42206200
 H                 -4.95441100    2.16202600    0.75662100
 C                 -4.29782900   -0.87547900    2.13831400
 H                 -3.62119500   -1.72065200    2.03649700
 C                  6.28049900    0.30859200    3.12239300
 C                  6.12563100   -0.88774100    2.41483600
 H                  6.80064000   -1.71631400    2.61657900
 C                  5.12656500   -1.03731500    1.46105100
 H                  5.02967700   -1.97894200    0.92795400
 C                  4.41057700    1.22722300    1.87745200
 H                  3.73455300    2.05323900    1.67101200
 C                  5.40323400    1.36220500    2.83609900
 H                  5.50348500    2.30150900    3.37536900
 C                 -1.96133000   -2.27370200   -4.07670400
 H                 -2.67439000   -2.42249300   -3.25036200
 H                 -2.56127500   -1.96378900   -4.94279800
 H                 -1.51627300   -3.24757300   -4.30281300
 C                  0.39718700   -1.52316800   -3.70659700
 H                  0.75143900   -2.52272400   -3.96183500
 C                  1.40103300   -0.48349100   -3.31652700
 H                  2.41163700   -0.71867700   -3.67070300
 C                  0.93245700    0.86983500   -3.75193900
 H                  1.66838800    1.62272000   -4.03153600
 C                 -0.38722500    1.15401400   -3.76578500
 H                 -0.73706000    2.13952800   -4.07186000
 C                 -1.39226800    0.12630600   -3.34783100
 H                 -2.39772100    0.34421100   -3.73249500
 C                  7.33656400    0.45551600    4.17310400
 H                  8.10388600   -0.31763100    4.08692900
 H                  7.82917400    1.43059600    4.11693100
 H                  6.90792900    0.37707500    5.17876800
 C                 -7.18285300    0.20560000    4.36107000
 H                 -8.05930500   -0.37015500    4.04210600
 H                 -6.82133700   -0.25648600    5.28398900
 H                 -7.52936000    1.21438000    4.59890300

3 

Al                -0.48551100   -2.07468500    0.54967500
 N                 -1.11638700   -0.19966000    0.21754400
 N                  0.99640700   -0.75081200    0.15620300
 C                  0.12819400    0.27258600    0.06671200
 C                  0.48417600    1.68889800   -0.13961100
 C                 -2.31533600    0.43371000   -0.15885600
 C                 -2.53536400    0.85783200   -1.48760400
 C                 -1.52192000    0.65014700   -2.59704200
 H                 -0.64266500    0.15088400   -2.17449300
 C                  2.38510200   -0.62577500    0.37799000
 C                  1.14509600    4.41222100   -0.54245200
 C                 -0.34975000    2.71212900    0.33716300
 H                 -1.26619200    2.46309600    0.86134300
 C                 -0.01762000    4.04561300    0.14406900
 H                 -0.67730400    4.82054300    0.52785400
 C                 -3.32848300    0.55890500    0.82124700
 C                 -4.53064700    1.16566900    0.45928000
 H                 -5.31711300    1.27564200    1.20073100
 C                  0.04170400   -4.00652100   -0.19796900
 H                  1.05926100   -4.27157500   -0.47979600
 C                  1.96688400    3.39027400   -1.02888000
 H                  2.87137300    3.64792200   -1.57513500
 C                  1.65234100    2.05352800   -0.82600600
 H                  2.31692900    1.28821500   -1.21220300
 C                  2.89358600    0.03142100    1.51737400
 C                  3.25277900   -1.22877700   -0.56057500
 C                 -3.75525900    1.46686500   -1.79420900
 H                 -3.93123400    1.80467200   -2.81428100
 C                 -4.74344200    1.63179300   -0.83475300
 H                 -5.68500600    2.10729400   -1.09493300
 C                 -0.78409400   -3.40058400   -1.26589000
 H                 -0.39862900   -3.21529100   -2.26723100
 C                 -2.32138400   -3.21465300    0.57059400
 H                 -3.26777800   -2.81136900    0.92724000
 C                 -2.03915700   -2.99540100   -0.85654000
 H                 -2.72235700   -2.43927400   -1.49432500
 C                  2.67694200   -1.95194700   -1.76252600
 C                 -0.71231900   -4.97224700    0.62095500
 H                 -0.28604000   -5.94031100    0.86749000
 C                  1.99803400    0.59182800    2.60484400
 H                  0.95651800    0.50240500    2.27916900
 C                 -1.93276600   -4.56474500    1.01755500
 H                 -2.60821900   -5.16722200    1.61787300
 C                  4.28015800    0.12180200    1.66527900
 H                  4.68392700    0.62961700    2.53957200
 C                 -3.08747200    0.06242200    2.23628000
 H                 -2.54549300   -0.88962500    2.15218700
 C                  4.62863300   -1.11472900   -0.36591200
 H                  5.30845000   -1.56788100   -1.08268900
 C                  5.14475300   -0.43299500    0.73218100
 H                  6.21973800   -0.34986400    0.86616900
 H                  1.76618900   -2.45255600   -1.41667900
 C                  1.50936000    5.85170900   -0.72870200
 H                  2.08088500    6.22700100    0.12805100
 H                  2.12948700    6.00105000   -1.61623000
 H                  0.62302800    6.48504200   -0.82063900
 C                 -4.37134700   -0.21431000    3.00745500
 H                 -5.05118600   -0.86503700    2.44858400
 H                 -4.14302900   -0.70333700    3.95890300
 H                 -4.91371200    0.70814600    3.24465000
 C                 -2.19045800    1.01389800    3.03089200
 H                 -1.20927100    1.13606300    2.56138300
 H                 -2.64921500    2.00630800    3.11763500
 H                 -2.02464600    0.63483000    4.04527300
 C                  2.24563800   -0.97680500   -2.85943700
 H                  1.49307700   -0.26903600   -2.49682600
 H                  3.10018100   -0.40006600   -3.23350600
 H                  1.80920400   -1.51435100   -3.70918100
 C                  3.60076700   -3.01997200   -2.33232600
 H                  3.95669000   -3.70560200   -1.55715400
 H                  3.07455800   -3.61057700   -3.08889600
 H                  4.47969400   -2.58534100   -2.82190200
 C                  2.12865700   -0.22918700    3.88759500
 H                  1.89766900   -1.28469900    3.71277900
 H                  3.14734200   -0.17672800    4.28824900
 H                  1.44712600    0.14434200    4.65976600
 C                  2.26419800    2.07129500    2.87396500
 H                  3.26044600    2.22489800    3.30404900
 H                  2.20142800    2.66665000    1.95764400
 H                  1.53525900    2.47023300    3.58795200
 C                 -2.06775300   -0.27150900   -3.68770700
 H                 -2.36838300   -1.24416800   -3.28706500
 H                 -2.94321900    0.16785100   -4.17895400
 H                 -1.30958800   -0.44565100   -4.45928400
 C                 -1.06509000    1.97372800   -3.21112400
 H                 -0.70050300    2.67482200   -2.45495300
 H                 -0.26018800    1.80707200   -3.93574000
 H                 -1.89000400    2.46044400   -3.74433300

Al.Almes

 Al                 1.30119000   -0.20713300   -1.32744200
 Al                -1.24495200    0.15489300   -1.26716400
 N                  2.44440000   -1.21344200   -0.04329900
 N                  2.76822600    0.90455700   -0.56873800
 N                 -2.41174400    1.23945100   -0.03390100
 N                 -2.65781100   -0.92363100   -0.39384400
 C                  3.15891900   -0.10695000    0.23075900
 C                  4.17221800    0.00529300    1.29303800
 C                  2.49221900   -2.41862900    0.69535500
 C                  2.11055600   -2.48929700    2.05012500
 C                 -2.51637900    2.48700400    0.62783200
 C                 -3.08981900    0.13292200    0.31987800
 C                  1.52569700   -1.32103400    2.81943400
 H                  1.54525500   -0.42879600    2.18005400
 C                  3.47434400    2.12018600   -0.74951500
 C                 -3.40900200   -2.10452900   -0.61176400
 C                  6.08376700    0.25912000    3.35691200
 C                  5.03836800   -1.05305500    1.59993000
 H                  4.98228500   -1.98085100    1.03801800
 C                  5.98053800   -0.92025200    2.61152400
 H                  6.65034600   -1.74881300    2.83018600
 C                 -2.80751800   -3.35574500   -0.35956900
 C                  2.91538800   -3.58373100    0.01082900
 C                  0.06383100   -1.60677400    3.17196700
 H                 -0.56342000   -1.66703700    2.27550900
 H                 -0.34760200   -0.82443600    3.81757200
 H                 -0.03241600   -2.55783400    3.70815900
 C                 -2.98563600    3.59001700   -0.12719900
 C                 -4.11626600    0.04716800    1.37234100
 C                  3.02395900   -4.78124500    0.71546200
 H                  3.35500300   -5.67611300    0.19509800
 C                 -1.40154900    0.17673300   -3.31832400
 H                 -2.41131900    0.39723000   -3.69448000
 C                  5.20262100    1.30540900    3.05879400
 H                  5.25290000    2.22581300    3.63617500
 C                 -2.16458100    2.65224400    1.98395800
 C                  4.26528600    1.18704900    2.04236400
 H                  3.58585700    2.00920200    1.83181800
 C                  4.81701800    2.13915100   -1.19575500
 C                 -5.02741300    1.08259100    1.61877300
 H                 -5.00335800    1.98464900    1.01432800
 C                  2.79610300    3.33893500   -0.50942200
 C                 -4.70886700   -2.04526100   -1.17030600
 C                 -3.14642100    4.82176300    0.50602400
 H                 -3.51334800    5.66935300   -0.06661800
 C                 -1.39504300   -3.48655600    0.16736700
 H                 -1.02818900   -2.48121000    0.41311900
 C                 -3.52434000   -4.52032400   -0.64040500
 H                 -3.05390600   -5.48288900   -0.44889100
 C                 -4.17255400   -1.10067000    2.17675600
 H                 -3.45830300   -1.90275500    2.00776200
 C                  2.32821400   -1.01771700    4.08478900
 H                  2.24273700   -1.83468300    4.81037800
 H                  1.95583100   -0.11072200    4.57375000
 H                  3.39102800   -0.87256800    3.87040300
 C                  2.24195500   -3.71399100    2.71462700
 H                  1.95685500   -3.77237200    3.76360700
 C                  2.70743400   -4.84881400    2.06823000
 H                  2.80341200   -5.78693700    2.60774500
 C                 -1.54070800    1.55871300    2.82802300
 H                 -1.51549900    0.63034000    2.24425900
 C                 -0.98880600   -1.23863300   -3.63193700
 C                 -5.97280700    0.96131300    2.62959000
 H                 -6.67704900    1.77194800    2.80234800
 C                  1.39739200   -0.53732100   -3.34903900
 C                  0.32690200   -1.54961300   -3.62144300
 H                  0.64029300   -2.57461300   -3.83496900
 C                 -2.36112100    3.90458800    2.57573700
 H                 -2.09994800    4.03371100    3.62442000
 C                 -6.03440700   -0.18172400    3.43332500
 C                 -4.81170200   -4.47415700   -1.15561600
 H                 -5.35579400   -5.39129000   -1.36332200
 C                  1.33921200    3.36373300   -0.10141200
 H                  1.09681300    2.38024800    0.32663300
 C                 -0.38459900    1.14158700   -3.85632200
 C                 -5.38825800   -3.23956600   -1.41827300
 H                 -6.38650400   -3.19162200   -1.84983000
 C                 -5.11173400   -1.20701700    3.19172100
 H                 -5.13110100   -2.09995500    3.81255000
 C                  5.59814800    0.89321600   -1.55825300
 H                  4.95092200    0.02335900   -1.40209900
 C                  0.92120200    0.79911700   -3.83896900
 H                  1.67435300    1.50487900   -4.19600100
 C                 -2.85646600    4.98102000    1.85639500
 H                 -2.99928600    5.94432100    2.33799300
 C                 -5.37755900   -0.75208100   -1.59102400
 H                 -4.73573300    0.08413400   -1.29962100
 C                 -2.34054400    1.29604200    4.10406100
 H                 -2.29037300    2.15391400    4.78423400
 H                 -1.93703300    0.43248600    4.64440500
 H                 -3.39557000    1.09894400    3.89385800
 C                  5.45662200    3.37191100   -1.35045600
 H                  6.49171500    3.38246000   -1.68739800
 C                 -1.33033100   -4.33535700    1.43540400
 H                 -1.98262100   -3.94335000    2.22383600
 H                 -0.30679300   -4.36267000    1.82561800
 H                 -1.63627000   -5.36946600    1.24050000
 C                  3.25456600   -3.51223800   -1.46281200
 H                  2.56338500   -2.78322500   -1.90699200
 C                 -0.09605400    1.92606100    3.17544700
 H                  0.53127700    1.98825300    2.28026000
 H                  0.34941000    1.18539700    3.84774900
 H                 -0.04890200    2.89814400    3.67986700
 C                  7.11943600    0.40754800    4.42748600
 H                  7.42320400   -0.56046200    4.83407200
 H                  6.76137300    1.02724500    5.25409900
 H                  8.02322900    0.89013800    4.03786800
 C                 -3.35898300    3.42725000   -1.58775000
 H                 -2.73373700    2.62181200   -1.99792900
 C                  3.47628800    4.54232600   -0.69500600
 H                  2.95258500    5.47680100   -0.50912500
 C                 -0.47576000   -4.05949700   -0.90968600
 H                 -0.85120300   -5.02317800   -1.27514100
 H                  0.52887400   -4.22268500   -0.50814800
 H                 -0.39799400   -3.38377400   -1.76956400
 C                  6.84803000    0.72742600   -0.69240100
 H                  7.59034800    1.49604600   -0.93712100
 H                  7.31732100   -0.24728900   -0.86863500
 H                  6.62729100    0.80990500    0.37509500
 C                  4.80394900    4.56915600   -1.10126400
 H                  5.32107000    5.51586400   -1.23062500
 C                 -6.73475100   -0.56269400   -0.91487000
 H                 -7.46123300   -1.29873400   -1.27758000
 H                 -7.14260600    0.43094200   -1.13325100
 H                 -6.66676000   -0.67039000    0.17163000
 C                  5.99480500    0.90377200   -3.03578900
 H                  5.13776000    1.08816000   -3.68951200
 H                  6.44241300   -0.05396300   -3.32416400
 H                  6.73388400    1.68750600   -3.23709700
 C                 -5.52219100   -0.67980500   -3.11137600
 H                 -4.55094800   -0.74426000   -3.61210500
 H                 -5.99738400    0.26060700   -3.41137400
 H                 -6.14302100   -1.50031900   -3.48876600
 C                  1.01484600    4.42456100    0.94437600
 H                  1.66252500    4.34363400    1.82433500
 H                 -0.02302900    4.32369400    1.27777100
 H                  1.12438000    5.43815500    0.54348100
 C                  3.06225300   -4.82708400   -2.20755600
 H                  3.80730600   -5.57731400   -1.91926600
 H                  3.17355700   -4.66642500   -3.28488700
 H                  2.06988700   -5.25492900   -2.03287300
 C                  0.46287800    3.54387500   -1.33925200
 H                  0.64198900    4.52167900   -1.80436300
 H                 -0.60057700    3.48843300   -1.07714700
 H                  0.67328200    2.77789500   -2.09250100
 C                 -7.06694300   -0.31662800    4.50872000
 H                 -6.65739600   -0.79133700    5.40491300
 H                 -7.90464200   -0.94056800    4.17671300
 H                 -7.48074100    0.65289300    4.79675700
 C                  4.67560100   -2.98624300   -1.67055800
 H                  4.81119200   -2.00083700   -1.21360100
 H                  4.91336000   -2.89136900   -2.73592600
 H                  5.40782800   -3.66893200   -1.22252400
 C                 -3.10877900    4.67960000   -2.42030200
 H                 -3.79576700    5.49096900   -2.15598800
 H                 -3.26449400    4.46538300   -3.48228600
 H                 -2.08680700    5.05387300   -2.29844100
 C                 -4.81430900    2.98208200   -1.73159300
 H                 -5.01425600    2.06548900   -1.16911000
 H                 -5.06491400    2.79003300   -2.78085200
 H                 -5.49492300    3.75694200   -1.35848800
 C                  2.74425100   -0.91130400   -3.95452100
 H                  2.73536100   -0.81683800   -5.05042800
 H                  3.55149800   -0.27327000   -3.57808800
 H                  3.02042000   -1.94585700   -3.72796400
 C                 -0.85679500    2.46537200   -4.35539000
 H                 -1.62007300    2.35134100   -5.13607000
 H                 -1.32381000    3.05509500   -3.55511700
 H                 -0.03623600    3.06406300   -4.76218600
 C                 -2.05248700   -2.24035500   -3.94252600
 H                 -2.80527000   -2.30970100   -3.14612500
 H                 -2.59881300   -1.96354100   -4.85446300
 H                 -1.63723600   -3.24240000   -4.08974700

TS-1mono

 Al                -0.58517400   -2.02683300    0.75241500
 N                 -1.10967500   -0.13757900    0.24913300
 N                  0.97157700   -0.81290800    0.17127900
 C                  0.15953500    0.25233900    0.06479100
 C                  0.59180000    1.64407200   -0.16939400
 C                 -2.27103300    0.54612700   -0.15010000
 C                 -2.46541900    0.95139500   -1.49056200
 C                 -1.45800100    0.68002200   -2.59252500
 H                 -0.60765800    0.14104500   -2.16002400
 C                  2.36412100   -0.75028900    0.39424000
 C                  1.40095000    4.32060000   -0.61647000
 C                 -0.17975000    2.71925100    0.29768500
 H                 -1.10419100    2.52858000    0.83254000
 C                  0.22404300    4.02933800    0.08213100
 H                 -0.38861000    4.84540200    0.45869300
 C                 -3.28746900    0.73967100    0.81773800
 C                 -4.45797800    1.39193500    0.43279400
 H                 -5.24354600    1.55407700    1.16542900
 C                 -0.29334000   -4.02405600   -0.26419000
 H                  0.70542800   -4.34846700   -0.54930000
 C                  2.16098400    3.24739000   -1.09242500
 H                  3.07508800    3.44636600   -1.64727300
 C                  1.77295100    1.93329300   -0.86889200
 H                  2.39069900    1.12640800   -1.24818200
 C                  2.90741100   -0.09873000    1.52136300
 C                  3.20093900   -1.42010000   -0.52751900
 C                 -3.65448900    1.60856400   -1.81902900
 H                 -3.80714300    1.93222200   -2.84744000
 C                 -4.64137600    1.83915500   -0.87240800
 H                 -5.55854800    2.35084600   -1.15026600
 C                 -1.02787400   -3.21429300   -1.22951700
 H                 -0.58468100   -2.91463500   -2.17732500
 C                 -2.63596000   -3.09706300    0.54989200
 H                 -3.54704100   -2.64613000    0.93817400
 C                 -2.25405500   -2.74053800   -0.80080900
 H                 -2.83303800   -2.01691100   -1.36963500
 C                  2.58821000   -2.14145700   -1.71208700
 C                 -1.11511500   -4.93609300    0.51601700
 H                 -0.73668700   -5.91609400    0.79016000
 C                  2.04474400    0.53276700    2.59643000
 H                  0.99832600    0.48241000    2.27763300
 C                 -2.31191700   -4.46113300    0.93431200
 H                 -2.98366500   -5.02659300    1.57299900
 C                  4.29685800   -0.07928600    1.66953700
 H                  4.72601700    0.42486100    2.53392500
 C                 -3.08288100    0.26202300    2.24515100
 H                 -2.61377700   -0.73044100    2.18581800
 C                  4.58075600   -1.37505900   -0.33382400
 H                  5.23587300   -1.87973100   -1.03917900
 C                  5.13200900   -0.69796000    0.74995500
 H                  6.20980200   -0.66900100    0.88413900
 H                  1.65046000   -2.58140700   -1.35443900
 C                  1.84357300    5.73494000   -0.82524600
 H                  2.42054000    6.09782200    0.03323100
 H                  2.48396700    5.83334300   -1.70545200
 H                  0.99326500    6.41185400   -0.94418300
 C                 -4.38168200    0.09972500    3.02352300
 H                 -5.10855300   -0.51513300    2.48325600
 H                 -4.18671600   -0.37830400    3.98789800
 H                 -4.85563900    1.06508700    3.23537800
 C                 -2.11559500    1.16131100    3.01781400
 H                 -1.13096200    1.20346300    2.54175100
 H                 -2.50217600    2.18531100    3.08708800
 H                 -1.97212500    0.79018400    4.03853300
 C                  2.21272300   -1.17182900   -2.83442600
 H                  1.49596400   -0.41802600   -2.49270000
 H                  3.09811000   -0.64864900   -3.21537300
 H                  1.75473500   -1.70537400   -3.67542700
 C                  3.45402600   -3.27127800   -2.25323400
 H                  3.77254600   -3.95548700   -1.46069200
 H                  2.89887200   -3.85124300   -2.99726400
 H                  4.35550000   -2.89572800   -2.75052600
 C                  2.14456700   -0.25460400    3.90286100
 H                  1.86735600   -1.30375200    3.76123600
 H                  3.16605000   -0.23342000    4.29949400
 H                  1.48253100    0.17151500    4.66478500
 C                  2.38230100    2.00509500    2.82263000
 H                  3.38625900    2.12158100    3.24665500
 H                  2.34601400    2.57718500    1.89033600
 H                  1.67568700    2.45877800    3.52640600
 C                 -2.04121500   -0.21903800   -3.68338400
 H                 -2.40213500   -1.17219200   -3.28549100
 H                 -2.88384800    0.26517000   -4.18964200
 H                 -1.28359800   -0.43905900   -4.44392000
 C                 -0.93324000    1.97332000   -3.21789000
 H                 -0.54718200    2.66853800   -2.46755300
 H                 -0.12836500    1.76081000   -3.93050100
 H                 -1.72992400    2.48799800   -3.76762100

Int-2mono

Al                -0.48551100   -2.07468500    0.54967500
 N                 -1.11638700   -0.19966000    0.21754400
 N                  0.99640700   -0.75081200    0.15620300
 C                  0.12819400    0.27258600    0.06671200
 C                  0.48417600    1.68889800   -0.13961100
 C                 -2.31533600    0.43371000   -0.15885600
 C                 -2.53536400    0.85783200   -1.48760400
 C                 -1.52192000    0.65014700   -2.59704200
 H                 -0.64266500    0.15088400   -2.17449300
 C                  2.38510200   -0.62577500    0.37799000
 C                  1.14509600    4.41222100   -0.54245200
 C                 -0.34975000    2.71212900    0.33716300
 H                 -1.26619200    2.46309600    0.86134300
 C                 -0.01762000    4.04561300    0.14406900
 H                 -0.67730400    4.82054300    0.52785400
 C                 -3.32848300    0.55890500    0.82124700
 C                 -4.53064700    1.16566900    0.45928000
 H                 -5.31711300    1.27564200    1.20073100
 C                  0.04170400   -4.00652100   -0.19796900
 H                  1.05926100   -4.27157500   -0.47979600
 C                  1.96688400    3.39027400   -1.02888000
 H                  2.87137300    3.64792200   -1.57513500
 C                  1.65234100    2.05352800   -0.82600600
 H                  2.31692900    1.28821500   -1.21220300
 C                  2.89358600    0.03142100    1.51737400
 C                  3.25277900   -1.22877700   -0.56057500
 C                 -3.75525900    1.46686500   -1.79420900
 H                 -3.93123400    1.80467200   -2.81428100
 C                 -4.74344200    1.63179300   -0.83475300
 H                 -5.68500600    2.10729400   -1.09493300
 C                 -0.78409400   -3.40058400   -1.26589000
 H                 -0.39862900   -3.21529100   -2.26723100
 C                 -2.32138400   -3.21465300    0.57059400
 H                 -3.26777800   -2.81136900    0.92724000
 C                 -2.03915700   -2.99540100   -0.85654000
 H                 -2.72235700   -2.43927400   -1.49432500
 C                  2.67694200   -1.95194700   -1.76252600
 C                 -0.71231900   -4.97224700    0.62095500
 H                 -0.28604000   -5.94031100    0.86749000
 C                  1.99803400    0.59182800    2.60484400
 H                  0.95651800    0.50240500    2.27916900
 C                 -1.93276600   -4.56474500    1.01755500
 H                 -2.60821900   -5.16722200    1.61787300
 C                  4.28015800    0.12180200    1.66527900
 H                  4.68392700    0.62961700    2.53957200
 C                 -3.08747200    0.06242200    2.23628000
 H                 -2.54549300   -0.88962500    2.15218700
 C                  4.62863300   -1.11472900   -0.36591200
 H                  5.30845000   -1.56788100   -1.08268900
 C                  5.14475300   -0.43299500    0.73218100
 H                  6.21973800   -0.34986400    0.86616900
 H                  1.76618900   -2.45255600   -1.41667900
 C                  1.50936000    5.85170900   -0.72870200
 H                  2.08088500    6.22700100    0.12805100
 H                  2.12948700    6.00105000   -1.61623000
 H                  0.62302800    6.48504200   -0.82063900
 C                 -4.37134700   -0.21431000    3.00745500
 H                 -5.05118600   -0.86503700    2.44858400
 H                 -4.14302900   -0.70333700    3.95890300
 H                 -4.91371200    0.70814600    3.24465000
 C                 -2.19045800    1.01389800    3.03089200
 H                 -1.20927100    1.13606300    2.56138300
 H                 -2.64921500    2.00630800    3.11763500
 H                 -2.02464600    0.63483000    4.04527300
 C                  2.24563800   -0.97680500   -2.85943700
 H                  1.49307700   -0.26903600   -2.49682600
 H                  3.10018100   -0.40006600   -3.23350600
 H                  1.80920400   -1.51435100   -3.70918100
 C                  3.60076700   -3.01997200   -2.33232600
 H                  3.95669000   -3.70560200   -1.55715400
 H                  3.07455800   -3.61057700   -3.08889600
 H                  4.47969400   -2.58534100   -2.82190200
 C                  2.12865700   -0.22918700    3.88759500
 H                  1.89766900   -1.28469900    3.71277900
 H                  3.14734200   -0.17672800    4.28824900
 H                  1.44712600    0.14434200    4.65976600
 C                  2.26419800    2.07129500    2.87396500
 H                  3.26044600    2.22489800    3.30404900
 H                  2.20142800    2.66665000    1.95764400
 H                  1.53525900    2.47023300    3.58795200
 C                 -2.06775300   -0.27150900   -3.68770700
 H                 -2.36838300   -1.24416800   -3.28706500
 H                 -2.94321900    0.16785100   -4.17895400
 H                 -1.30958800   -0.44565100   -4.45928400
 C                 -1.06509000    1.97372800   -3.21112400
 H                 -0.70050300    2.67482200   -2.45495300
 H                 -0.26018800    1.80707200   -3.93574000
 H                 -1.89000400    2.46044400   -3.74433300