38
1+
  C   -5.83961651993254      0.54395446572219      0.56396833644759
  C   -5.08430305251970     -0.76482068831898      0.30538716123719
  C   -3.61194952543640     -0.34712054196753      0.36169970379184
  N   -3.62065868531050      1.07646643389606     -0.05280080172391
  C   -5.00697323401157      1.57653145781866     -0.19343678690838
  C   -2.53248433941709      1.81357457903392     -0.25979813727009
  N   -1.35352293782516      1.22074046775153     -0.06000823159789
  C   0.02834435691019      1.77307342315153     -0.20676328627835
  C   0.29644186460463      2.17568931230266     -1.66297204402466
  C   0.96391298409717      0.62116119036046      0.18443222288269
  C   0.24635906179203      2.95329955973077      0.74817815673198
  H   -5.84351190303082      0.77713245211777      1.63151215094416
  H   -6.87163154207554      0.51774541643542      0.21564826180333
  H   -5.32519834383483     -1.14802504366954     -0.68886509104812
  H   -5.31105907149652     -1.54376307943384      1.03226248347046
  H   -2.98726583985047     -0.93915796547321     -0.31075177395198
  H   -3.20792688567946     -0.42961215922366      1.37559033129207
  H   -5.08560810512426      2.58206977406808      0.21562961360131
  H   -5.28202159679820      1.60100344823249     -1.25215670557133
  H   0.82655005581857     -0.23839747183011     -0.47666350170218
  H   0.78526273340279      0.30413000270762      1.21487696791355
  H   2.00189587864859      0.94467152605008      0.10558850364729
  H   0.13261262171155      1.32881115780729     -2.33234276327726
  H   1.33213563075497      2.50456926298693     -1.76837493596093
  H   -0.35153421015797      2.99523834743489     -1.97918533190255
  H   -0.40938372793934      3.79242882151181      0.50713879618907
  H   1.27836690745055      3.30148656955109      0.67199474259760
  H   0.05721959242584      2.65473571528846      1.78132709646672
  H   -1.36118582187562      0.25862015566820      0.25196262917237
  Au  -2.72635270489148      3.78005641795883     -0.86237819187531
  Se  -2.88072091743010      6.16250594392783     -1.51520168103603
  C   -4.53268277390071      6.26728142530924     -2.45085185502258
  N   -4.97763899244254      7.47010087158706     -2.78537005034442
  N   -5.23169529506250      5.19275599792914     -2.78244843209972
  H   -4.87580958354316      4.27585598883240     -2.56310720919087
  H   -6.11050321167826      5.25742026966164     -3.27819084408547
  H   -4.47167792381990      8.29791563502997     -2.51350689808373
  H   -5.82913494253223      7.59777086005282     -3.31446260523345



38
1+_TS
  Au  -0.17484407486309      0.30597443884344     -0.04730177079746
  C   -0.02063006558241      0.14643808347455      1.99563282566442
  N   0.20787669232654     -1.09196712421599      2.65057366785384
  C   -0.86097106647227     -2.09679112718477      2.44694011800673
  C   -0.23311049776629     -3.38649699889825      2.99623858029186
  C   1.29629691665368     -3.18346326961607      2.84163159664847
  C   1.45298336442257     -1.78265440781595      2.23011149370276
  N   -0.08445156504811      1.12875837202504      2.84226685588983
  C   -0.30603663518622      2.60582129014366      2.64558684248526
  C   0.82998032655790      3.18737769763630      1.79618708775052
  C   -0.27866708686088      3.20897432276971      4.05515274701826
  C   -1.67486919446715      2.84145408966879      1.99572618638277
  H   -0.49840812926478     -3.51940084190064      4.04432571734534
  H   -0.59817568373304     -4.25729938560557      2.45245814813512
  H   1.75574241347105     -3.93649755032113      2.20193054768405
  H   1.78956995141255     -3.23213199875155      3.81136309967812
  H   1.51542066114937     -1.83526026024555      1.13348801728830
  H   2.32637818267530     -1.24392744800870      2.59728641456000
  H   -1.76958230784342     -1.79763903651559      2.96928258353971
  H   -1.09385877087804     -2.20220851516830      1.37574357851038
  H   0.68531246254967      3.04311968513935      4.54312529832626
  H   -1.06882245505789      2.78995778311432      4.68287201879279
  H   -0.43789570297348      4.28533606460102      3.99653183128252
  H   1.80325256556981      2.98283901833262      2.24605993025848
  H   0.70870119897917      4.26907932282856      1.72328924136771
  H   0.82114443427524      2.77877942314952      0.78513806586322
  H   -1.71807988363034      2.41999826974012      0.99136752250997
  H   -1.85625792394290      3.91439482240148      1.92022680957913
  H   -2.47485466476353      2.40252181849785      2.59474955163889
  H   0.04571348348513      0.83462957467036      3.81092964789736
  Se  -0.18032453064449      0.50337189199815     -2.52990369888801
  C   -1.74639887640667     -0.40245557029401     -3.05920094948256
  N   -2.01048984442673     -0.47965605790200     -4.36291922054860
  N   -2.59267970454098     -0.95696660824079     -2.19529476783667
  H   -2.39589628268233     -0.89739362320117     -1.20843768097142
  H   -3.43502941037381     -1.43171054660661     -2.48705074125848
  H   -1.37937993707152     -0.06579231305048     -5.03007588903977
  H   -2.83170835904759     -0.94035328549168     -4.72660130712912





43
1A1
  C   -2.86594257711263     -0.33675525567912     -3.71194836251608
  C   -2.24737889590860     -0.08729677982312     -5.09246767419597
  C   -0.74206241723724     -0.22173656897643     -4.84333840085694
  N   -0.57210575137031      0.15021381377848     -3.41755679488655
  C   -1.88585072501231      0.35399889053332     -2.76557169514106
  C   0.60036229175509      0.26208949135583     -2.79932182887870
  N   1.69360779639741      0.01629467372887     -3.52413836339649
  C   3.13212971880900      0.03801957979969     -3.11643188017811
  C   3.54490091749124      1.44458541879098     -2.66381538271231
  C   3.91503167461449     -0.34101888711321     -4.38043855346879
  C   3.39914079394861     -1.00122563049665     -2.02005427445406
  H   -2.90051511011209     -1.40739821493773     -3.49709140197465
  H   -3.87480825167545      0.06361694242112     -3.61764549973242
  H   -2.48029736621216      0.92430498978090     -5.43206938694043
  H   -2.59429549941659     -0.78701609362374     -5.85174909265599
  H   -0.15497150599636      0.43929110244114     -5.48461568342705
  H   -0.39844745374325     -1.24969071588734     -4.99389986115079
  H   -1.87641185100653     -0.07192537436964     -1.76426939838896
  H   -2.09804906892132      1.42482248042071     -2.69470388824598
  H   3.73850056697717      0.37953566225795     -5.18324553538292
  H   3.63234649660100     -1.33615187049175     -4.73275108424924
  H   4.98338953503406     -0.35054063976717     -4.16365740939990
  H   3.34784292023185      2.17621330573647     -3.45007818438071
  H   4.61246853579755      1.45755746469446     -2.43641555297205
  H   3.00515180792346      1.75063367655637     -1.76595309986019
  H   2.84632706236261     -0.77398252663679     -1.10647604439677
  H   4.46268507638383     -1.01218094150412     -1.77445544287122
  H   3.11099011983505     -1.99940659951535     -2.35586735067294
  H   1.56245458173205     -0.25153239318715     -4.49092850146217
  Au  0.65264912872376      0.79559413713131     -0.80432387209678
  Se  0.77185919407539      1.35946530281476      1.60563913977525
  C   -0.78655393850912      2.42160115574908      1.89801178160736
  N   -1.10954259778274      2.70680583133929      3.14907808929718
  N   -1.52222680214711      2.88240121302325      0.90099579152594
  H   -1.25372084994857      2.69117792341374     -0.05165352404483
  H   -2.34443113559644      3.44997975130111      1.05927990002280
  H   -0.56578267592047      2.34493361450527      3.91642230406611
  H   -1.90574723145115      3.28622606709710      3.37780907690556
  C   -1.41773820701071     -3.42742164287054      3.99481419189936
  F   -0.44886090535518     -4.22957310260522      4.45151027740074
  F   -2.19055984093340     -3.07696305782982      5.03109385187755
  F   -2.16845443587528     -4.12935646629554      3.13619804254848
  I   -0.57192312443866     -1.65276972706078      3.02256057806471


43
1A1TS
  C   0.03760858127539      0.29494913771528      2.06914889310491
  N   -0.29351897972494     -0.94008561547753      2.69128204862777
  C   -1.64493631589896     -1.44386528892806      2.35154229889487
  C   -1.62281272392297     -2.88370538816929      2.88518690003097
  C   -0.12565284040864     -3.28932215616539      2.87890856017946
  C   0.61643023796021     -2.05729910872832      2.33969019432591
  N   0.26155163397023      1.23014050076917      2.93858504926094
  C   0.63285928503253      2.67655909636335      2.76036216793116
  C   1.96674117485362      2.78357127008958      2.01144551403617
  C   0.78092689033126      3.23414317509134      4.18076475823572
  C   -0.49300950816054      3.40895321582041      2.02070403478016
  H   -2.02546325710131     -2.91835625318584      3.89736534212847
  H   -2.23600207970695     -3.53516729145531      2.26256220666713
  H   0.06901891336794     -4.16050638153911      2.25352524792047
  H   0.21134262590708     -3.52356199381303      3.88821459587368
  H   0.74573233075979     -2.12381817687538      1.24948367587900
  H   1.59593780776728     -1.90450364745784      2.79170346061249
  H   -2.41067292553641     -0.81851385579807      2.80987762804930
  H   -1.79937892736169     -1.43379513213254      1.26171465165713
  H   1.56885576849305      2.71183595519231      4.72755605723223
  H   -0.15477969277600      3.14370926336536      4.73699271441797
  H   1.04479706635458      4.29035181531719      4.13085725939454
  H   2.74964005621914      2.22903807979427      2.53161739405625
  H   2.26243567976292      3.83245212539114      1.95920990210656
  H   1.89013122215310      2.40209789971630      0.99234724856727
  H   -0.62705756510376      3.02025368172916      1.01023280529612
  H   -0.24316251760309      4.46827927210297      1.94711888690648
  H   -1.43821160407839      3.31321063694759      2.55830863829815
  H   0.16185802469353      0.92754438337696      3.90753034826266
  Au  0.14993024338194      0.50211981214369      0.04166195968915
  Se  0.38443941692332      0.81789666634680     -2.41168980393915
  C   -0.44728188021418     -0.73108619395523     -3.15890304719527
  N   -0.21075058622798     -0.99231788936870     -4.43227439122305
  N   -1.24382471460473     -1.51674560279260     -2.45461806473164
  H   -1.46193629840598     -1.28845680609796     -1.49763118729331
  H   -1.68024294785986     -2.33541763659514     -2.85714217985470
  H   0.42292695498139     -0.41623661289819     -4.96292521878866
  H   -0.65346918672835     -1.76509008540346     -4.91124820520961
  C   -3.82262622860824      4.73275292725942     -3.20242881174457
  F   -3.28989115084112      5.94422937896736     -3.40560032326718
  F   -4.58458899649370      4.43187945162100     -4.26135999425490
  F   -4.61860190911424      4.80466236509089     -2.12754346516914
  I   -2.25298107770623      3.22463100662545     -2.91191574975188




46
1A2
  C   -3.19456361234137     -0.02195962291370     -3.25735383853120
  C   -2.36368500413623      0.47179184110587     -4.44777470913014
  C   -0.94503355930748     -0.00631119818507     -4.12302021442437
  N   -0.91320908512580     -0.08158258411108     -2.64222165534516
  C   -2.25352982883290      0.18353429033960     -2.07159294960358
  C   0.16687665727609     -0.37077882263020     -1.92274789323232
  N   1.29644113963051     -0.60942481581723     -2.59253674059192
  C   2.65337403297571     -0.96942258406886     -2.07645092171438
  C   3.21601924719411      0.15971309085158     -1.20340275425613
  C   3.52932953552265     -1.13563478299930     -3.32501482593443
  C   2.60505794639282     -2.29548932070988     -1.30601420128810
  H   -3.42830982049037     -1.08294102019338     -3.36953911947654
  H   -4.12981790660022      0.52311253743786     -3.13477346861425
  H   -2.38671233526157      1.56262231866897     -4.49721010480586
  H   -2.71056746273960      0.08287524360404     -5.40409695323864
  H   -0.18065337715487      0.68289714441396     -4.48892513937879
  H   -0.74647882703674     -0.99839667108321     -4.54054722007666
  H   -2.44670043427536     -0.49235353638676     -1.24085578908575
  H   -2.29940877821918      1.21409675133899     -1.70799710199703
  H   3.57868344405258     -0.20554383028629     -3.89674074752351
  H   3.14520260529956     -1.92788601228803     -3.97280778441811
  H   4.54412429031678     -1.40335987629900     -3.03045393842748
  H   3.25005198984355      1.09841200462847     -1.75995256101657
  H   4.22949186822698     -0.09187299637009     -0.88625849071456
  H   2.61004614382289      0.31029000314751     -0.30850966477523
  H   1.98721635374328     -2.21743183483219     -0.40915198387336
  H   3.61291067876098     -2.57527366991250     -0.99472589261372
  H   2.20181162272138     -3.09303133173414     -1.93304150496815
  H   1.25891272162207     -0.56226617071113     -3.60282760527830
  Au  0.03240565813353     -0.43124415387711      0.13763018630824
  Se  -0.11552771490366     -0.62146867758499      2.60442027915462
  C   -1.30482935188610      0.78638309481592      3.10107993533624
  N   -1.70103746117182      0.83569249388449      4.36270794730668
  N   -1.72421115395320      1.69373200173666      2.23620987581439
  H   -1.38206156532563      1.68020518154915      1.28804418066702
  H   -2.35013686013680      2.44142487347543      2.50543579565133
  H   -1.41182726819443      0.12910674489118      5.02073478262824
  H   -2.29760334029931      1.57536367981348      4.70796429267241
  C   4.64624284453562      1.84309943693802      4.69613851056161
  C   5.69755146812952      2.26182467224011      3.62816974290808
  I   2.85054449587595      0.92388767728173      3.81808826652368
  F   4.30294073219095      2.94389111031530      5.39522796030962
  F   5.23596457106264      0.97635174343518      5.54346724040430
  F   5.17976956710173      3.16311352682287      2.78549712746895
  F   6.10728509706003      1.19863573492399      2.92787565774647
  F   6.76264003590075      2.80920631533378      4.23054399287237


46
1A2TS
  C   -0.01766622656876      0.04332799381019      2.06853775871462
  N   0.16211802528375     -1.17656720841469      2.77651359033003
  C   -0.85173455062011     -2.21382095489796      2.46183653977813
  C   -0.25859982024876     -3.48223822239987      3.09472563980894
  C   1.27094889280005     -3.22938854022255      3.14389344915940
  C   1.46342590977914     -1.84211737329145      2.51474286555661
  N   -0.17360840282846      1.04865468648335      2.87324278972292
  C   -0.39900237862444      2.50707995241215      2.59489164939559
  C   0.78350589368229      3.07437963799247      1.80150266500386
  C   -0.47928393488803      3.17876538585014      3.97057941383430
  C   -1.72497334717735      2.68261779385738      1.84531788664086
  H   -0.65566101764710     -3.62907204013194      4.09886730143358
  H   -0.51753153225524     -4.36128517958189      2.50463177942123
  H   1.83756647563194     -3.98218373275787      2.59622768313614
  H   1.62627786301806     -3.23002882061170      4.17412469481764
  H   1.64662597464286     -1.92585192033631      1.43394159238599
  H   2.27719471244628     -1.26982483328919      2.95948734160521
  H   -1.82023910393729     -1.93257002626192      2.87397338155045
  H   -0.95903178718496     -2.33422820131067      1.37410955569259
  H   0.45224907620601      3.04680390820290      4.52567826691614
  H   -1.30289250468243      2.76901850104446      4.55981422840428
  H   -0.65132831616979      4.24785863472220      3.84560883700959
  H   1.72059542015287      2.92487444822948      2.34106133170615
  H   0.63679137176495      4.14529125251906      1.65404478979809
  H   0.87358568525993      2.60247493762164      0.82206038768388
  H   -1.70788834486785      2.17089736667740      0.88178797293694
  H   -1.90536783710047      3.74451030024304      1.67234552200706
  H   -2.55649608349105      2.28034379761342      2.42652386362301
  H   -0.14572066532823      0.79666972888004      3.86131269201591
  Au  0.00823409367649      0.09010686429143      0.01961078408704
  Se  0.16066915959267     -0.16105000988762     -2.44628559668020
  C   -0.09412083199771      1.59364172372695     -3.15562244771619
  N   0.17976978126910      1.77757733090399     -4.43610705952509
  N   -0.53671650401212      2.59833885908446     -2.41956532825377
  H   -0.80119982953502      2.44289092836119     -1.46078371222973
  H   -0.68330386441394      3.52190030125769     -2.80527066386659
  H   0.54857572815812      1.02503470456268     -4.99640024296071
  H   0.03016528418731      2.66708634496653     -4.89313826322467
  C   -5.03664894313761     -2.12196255172380     -4.00068472893701
  C   -6.05575653893566     -2.27370101424342     -2.83428352067309
  I   -3.07682804877930     -1.37979888973426     -3.33397879937071
  F   -5.56348641747654     -1.27195129575731     -4.90534510869807
  F   -4.89545464591393     -3.32580064348800     -4.58964893491454
  F   -6.27271399176410     -1.09373634453260     -2.24223171444690
  F   -5.60281456778443     -3.14057769888384     -1.92233705022734
  F   -7.22337931018112     -2.72977988155538     -3.30930308245153





50
1A3
C   -3.44189945675108     -0.56720154833347     -3.28344096186978
  C   -2.92883189101046      0.33516410898329     -4.41095282606674
  C   -1.40942341363535      0.32710171151951     -4.21747665403048
  N   -1.22538355361127      0.07291549581185     -2.76628817855387
  C   -2.52636656361865     -0.21236332104336     -2.11440415389630
  C   -0.05857690135497      0.13627950670844     -2.13472412247297
  N   1.01962775427496      0.42219469203545     -2.86728442738345
  C   2.43531988684526      0.65726877050925     -2.44388076071574
  C   2.51889536808021      1.86559698482024     -1.50157208556871
  C   3.19470396601994      0.96757389830022     -3.74091221021389
  C   3.03137844786732     -0.59782624784585     -1.79628244794461
  H   -3.31760584966475     -1.61962473538514     -3.55060316038482
  H   -4.49082879402372     -0.39706942871241     -3.04303231386756
  H   -3.31301788069594      1.35008836222847     -4.28666348462686
  H   -3.21077103920163     -0.01447057826301     -5.40315096599065
  H   -0.95176459860608      1.27826858732958     -4.49884987677097
  H   -0.93126866053555     -0.47423775387609     -4.78908391178624
  H   -2.42048940072747     -1.01584944078084     -1.38885341680564
  H   -2.87682584157662      0.68386737885689     -1.59568925029431
  H   2.77992140632440      1.84930425862872     -4.23567635675815
  H   3.15230753140261      0.12252338789548     -4.43263656789795
  H   4.24225388784448      1.16928962841182     -3.51673117171273
  H   2.10797394858563      2.75705192758672     -1.97928128560850
  H   3.56149634267637      2.06117060361134     -1.24461488883793
  H   1.97142445848231      1.69067639494308     -0.57356683394606
  H   2.53428590757636     -0.84323500168876     -0.85674045186285
  H   4.08808883190436     -0.43055597437182     -1.58079095127954
  H   2.94477585741800     -1.45626558851065     -2.46490167229190
  H   0.87898173663839      0.56574815083391     -3.85888796465631
  Au  -0.00156512327361     -0.14559019705901     -0.08658138259419
  Se  -0.12862178237409     -0.17886268966153      2.39195124373484
  C   1.53626925415536     -0.95760624411318      2.95593086565663
  N   1.95055506451043     -2.13346077316748      2.52742726156607
  N   2.23423416246902     -0.29540020140813      3.86316213261437
  H   1.95178719731799      0.63035866292914      4.14308291686749
  H   3.05711927881389     -0.68968989605037      4.30000897919759
  H   1.38469447472952     -2.71189539143127      1.92017035348623
  H   2.82261536500862     -2.53425361623522      2.84831962488019
  C   1.01435684066798     -7.34859067506951      0.62089305298741
  C   0.17113250031785     -7.65654638354948     -0.62376922097039
  C   -0.29665324732753     -6.30521674835642     -1.13799341530543
  H   -0.70493303610097     -8.27077535182264     -0.41361001152779
  H   0.73815660416444     -8.14755786117712     -1.41601589389769
  C   1.01074723720104     -5.83606418072060      0.73924738311547
  H   2.04638798726795     -7.69134612558126      0.54229638853026
  H   0.59552272681924     -7.76662193744518      1.53711010371842
  N   0.23785890402840     -5.33188593459128     -0.29606914825824
  O   1.56991050115085     -5.15694192174647      1.57755607255513
  O   -0.99891391097911     -6.08022342732125     -2.09691544770243
  I   -0.06705248549436     -3.25438333662463     -0.50267850455842


50
1A3TS
  C   -0.45221604942503     -0.29733730429972      1.99946470183033
  N   -1.63333360990493     -0.86594384129173      2.55140786133811
  C   -2.85369625690620     -0.04347394890879      2.37054594758957
  C   -3.98401397351205     -1.00340835334491      2.77566665478197
  C   -3.40369180862043     -2.42303650958428      2.54354145548659
  C   -1.99874630755576     -2.18399054089758      1.97332991903032
  N   0.45515282906377     -0.09955269550783      2.90460250623382
  C   1.86682147280208      0.41124936623210      2.80904709277759
  C   2.70523978590603     -0.57727869538582      1.98945337148936
  C   2.37367343010059      0.46449052092256      4.25510460186009
  C   1.88503227343150      1.81421891398308      2.19464956453502
  H   -4.24936726232443     -0.86267515832657      3.82316115480741
  H   -4.87609290316759     -0.81505491875582      2.17904773951827
  H   -4.00531341274043     -3.01710873744518      1.85521226564725
  H   -3.34003844334527     -2.96846690254439      3.48524876291548
  H   -2.02821205443373     -2.12919836162424      0.87540405634564
  H   -1.27203988879495     -2.94276434259771      2.26338816788115
  H   -2.80041572073592      0.85790440919451      2.97958004531520
  H   -2.96497220260324      0.25129679008683      1.31704685646433
  H   2.34442437671500     -0.52409115743254      4.71946123242523
  H   1.77552723126465      1.15351243506157      4.85485232507784
  H   3.40636223556791      0.81228020068814      4.26535278403152
  H   2.67607786865832     -1.57408100498852      2.43320243159085
  H   3.74208067583452     -0.23837393043483      1.97078478517675
  H   2.34859059662165     -0.64445648482517      0.96057864860677
  H   1.53741623881638      1.80452849910663      1.16172524704396
  H   2.90821587429118      2.19291132088901      2.20496202086266
  H   1.25648039308391      2.49846831819461      2.76653358288608
  H   0.16488715234195     -0.37853230296720      3.84184071301560
  Au  -0.23614088506589      0.02887214926128     -0.01419323960446
  Se  0.05358788852072      0.07010882329084     -2.48463766980891
  C   1.56234452344119      1.24616858649701     -2.71551978086718
  N   1.50146795431813      2.52972703395197     -2.42272774362967
  N   2.65665871421839      0.73442475702091     -3.25180949916127
  H   2.71171085736035     -0.25369709072005     -3.44149796659273
  H   3.45313007163026      1.30667221045269     -3.50087638263164
  H   0.64589214445219      2.97489067321606     -2.11198818420379
  H   2.28711040843817      3.14554176852171     -2.59170822378137
  C   -1.38857510644283      7.11116444368789     -1.57397770215864
  C   -2.49139368287634      7.29882301960805     -0.52373178593880
  C   -2.71772519273336      5.92150116187950      0.07506962099559
  H   -3.43183355580124      7.66296124699107     -0.93715014081115
  H   -2.20035772816705      7.97398091778941      0.28243485725307
  C   -0.97229294346538      5.65840465975655     -1.45790682227407
  H   -0.51618190651818      7.74499135018399     -1.41309927798640
  H   -1.73868850298302      7.28282505131985     -2.59319165922229
  N   -1.79099775102068      5.05815842042108     -0.51377293464282
  O   -0.09063389184841      5.08661449183769     -2.06902868146963
  O   -3.52379799619172      5.59872448232450      0.91519174924272
  I   -1.57611595969476      3.02710625951184     -0.04707502927130




5
A1
  C   -1.17999963809415     -3.13264705701285      1.34122210040500
  F   -0.35509176300000     -4.18370212052023      1.36935783914215
  F   -1.52209115059930     -2.83433355861292      2.59821333346661
  F   -2.28581333752348     -3.48562798371543      0.67845788966677
  I   -0.22172411078307     -1.42735928013857      0.37943883731948


8
A2
  C   5.58286908707159      0.05969435877283      2.74475293343128
  C   6.37854300613514      0.82557557220609      1.64507810027923
  I   3.43098231409612      0.05118147028205      2.37589055811576
  F   5.84074418104458      0.64453664734399      3.92912299509035
  F   6.04442839677838     -1.20318665905530      2.79048956389622
  F   5.99599546584372      2.10435930516140      1.59033695423526
  F   6.19184429249963      0.26132621808391      0.44826944018823
  F   7.68692325653084      0.78524308720504      1.93396945476366




12
A3
  C   0.98748915048958     -7.03894255805765      0.29963094248694
  C   -0.04719747210382     -7.28738545640659     -0.80452763012722
  C   -0.53901538595405     -5.91291129146767     -1.21778292779878
  H   -0.90491620648442     -7.87093999390260     -0.46777504365204
  H   0.36719207595456     -7.78358570289632     -1.68276943648768
  C   1.03365009536270     -5.53387197263789      0.48312937991180
  H   1.98854220305044     -7.38275837908400      0.03695142213751
  H   0.72032751648439     -7.49498950316449      1.25338960432427
  N   0.13098758820774     -4.97702974947257     -0.42611731783281
  O   1.71186008295678     -4.90380418590811      1.25965577039869
  O   -1.35652327530184     -5.64375003581310     -2.06585778251815
  I   -0.18270637266205     -2.94163117118901     -0.58896698084253





8
SeU
  Se  0.29132366926730      0.24128276302062      2.02237246455948
  C   0.10331258911759      2.05846318964385      2.42256853270624
  N   1.13994145728390      2.78235231423585      2.85542483794854
  N   -1.07156217983621      2.67989837612849      2.28281653597660
  H   -1.86824092848761      2.15917978499174      1.95749683956973
  H   -1.19844383229798      3.65738044686920      2.50302571769675
  H   2.03146364367554      2.33557766144497      2.98752706568377
  H   1.05708558127747      3.76031546366527      3.09322800585888



74
2+
  Au  0.66684892497884      7.83724788237557      5.50105034364353
  Se  2.09800632256441      6.29862480698398      4.21088027991519
  N   2.35809676933045      6.13980189154544      1.45106445561944
  H   3.00483944599426      5.39969933343794      1.67369967137886
  H   2.21112735977596      6.35146605694226      0.47377785154583
  N   0.88135053497886      7.76683825177220      2.09837270933497
  H   0.69483420735086      8.02165254484104      1.13789070942683
  H   0.40380864920539      8.27363340786428      2.82708511317839
  N   -0.63450713675679      9.19140303543642      7.92555206993544
  N   -1.34145455632551     10.04677903432292      6.07942435683779
  C   1.72971184732063      6.79917994775725      2.41349224996265
  C   -0.50708869302715      9.10207992926193      6.57954045313168
  C   -1.98674093895617     10.72175503969393      7.10578379545115
  H   -2.69141672029297     11.51155799459404      6.91503631233742
  C   -1.54299309396198     10.18446347790693      8.26432184819717
  H   -1.78454717806348     10.41198632566462      9.28732128360974
  C   -1.52424685090973     10.32269025231949      4.67087881980118
  C   -0.68611901229344     11.27091914042381      4.05842406729032
  C   -0.88102015057305     11.51288743750980      2.69682451672635
  H   -0.25522854299115     12.23684515720516      2.18985031475659
  C   -1.87001634562550     10.84848449807808      1.98386294632332
  H   -2.00680111119173     11.05624228240119      0.92918776755294
  C   -2.69163337497941      9.92750181730708      2.61969468901316
  H   -3.46689646808080      9.42662042183358      2.05340712373722
  C   -2.54268824680353      9.64446919287508      3.97930779030059
  C   0.38982715731707     12.03903852024549      4.81466988041803
  H   0.40398546311217     11.68160071526902      5.84404343496734
  C   1.78978730671082     11.79056777017282      4.23006365479071
  H   1.86509279003855     12.15261197082716      3.20220694497360
  H   2.03932912298501     10.72739375786917      4.23413342298160
  H   2.54122631536763     12.31648393149034      4.82299575720090
  C   0.07008666188247     13.54328306004975      4.85951065267818
  H   -0.91446561832926     13.72946729624214      5.29431786272492
  H   0.08398432647521     13.98319105622022      3.85943760772969
  H   0.81297867746210     14.06656270007148      5.46568429529586
  C   -3.47534767744277      8.64311106892996      4.64759888169614
  H   -3.18147451108203      8.54721732408229      5.69289453583037
  C   -4.93160630668115      9.13980982798008      4.62941279404482
  H   -5.31029913885667      9.22522591191813      3.60817198051362
  H   -5.02285716592120     10.11835261355797      5.10565827000434
  H   -5.57357993855589      8.43901994167212      5.16769920189583
  C   -3.36027665560213      7.24597702614287      4.01485533450027
  H   -3.99620672984568      6.53858776173285      4.55163700443133
  H   -2.33341116628821      6.87528522913325      4.05467329394104
  H   -3.67799887358954      7.25368762184093      2.96995842669844
  C   0.07543857491972      8.37365842354452      8.88685136676271
  C   1.30750497571081      8.83585278002316      9.37886648558475
  C   1.96589874979842      8.03299628185035     10.31232063385872
  H   2.91891687524403      8.35437260210500     10.71244255545971
  C   1.41796750905011      6.83089463047408     10.73760782971576
  H   1.94621616118625      6.22349929532771     11.46298816222343
  C   0.19394912609261      6.40562111544460     10.24050529260231
  H   -0.22243535194528      5.46760720104104     10.58496116382729
  C   -0.51017519971003      7.16751244525383      9.30578824893188
  C   1.93583587011209     10.15254592496651      8.94137717065028
  H   1.27088668158316     10.62330044188311      8.21647773883899
  C   3.28543137286622      9.92967244518993      8.23786156583261
  H   3.17818158286839      9.26174959250384      7.38044308069761
  H   4.02229188386456      9.49355776750586      8.91606909557214
  H   3.68379712723782     10.88190024590286      7.87993326458204
  C   2.07952843255647     11.12830777885230     10.12182572192024
  H   2.76838183494973     10.74263497502207     10.87692980332577
  H   1.11735753129059     11.31151426113978     10.60539813114708
  H   2.46997158793267     12.08624816440986      9.77122975133712
  C   -1.85525220433800      6.67286423377256      8.79066198451437
  H   -2.24487171887229      7.41162940371091      8.08950202803989
  C   -1.71218496739661      5.34906380092963      8.02095165566868
  H   -1.35137362683815      4.54795986005126      8.66999032005901
  H   -1.01310785948497      5.45032636326320      7.18803735386108
  H   -2.68006983405155      5.04200898894621      7.61775870854327
  C   -2.88232491071664      6.54498819498847      9.92850950039517
  H   -3.85431220262695      6.25260521250551      9.52472134760601
  H   -3.00694567714783      7.49112985235896     10.46021704911825
  H   -2.58043500395917      5.78695945123088     10.65450521299890



86
2A3
  Au  -0.64192632476325      2.15258755385499     -0.69733641224844
  Se  -0.07469114950588     -0.25421789137920     -0.67746065004260
  N   -1.81428732857565     -2.41597797502323     -0.41686162615483
  H   -0.96024876776195     -2.94811308534189     -0.50389669163323
  H   -2.67445025175139     -2.93524213759988     -0.28123347910105
  N   -2.91305045322323     -0.40141122417743     -0.31047277481473
  H   -3.80941045732410     -0.85411341365335     -0.16777864218651
  H   -2.89029407873369      0.60977261145280     -0.32317061639547
  N   -0.33694315150878      5.26670967442735     -0.56230914414635
  N   -2.39464659322206      4.64073194337763     -0.58733247738143
  C   -1.79522292001212     -1.09425813915746     -0.43939028424699
  C   -1.12424489338307      4.16064307379229     -0.58257144348585
  C   -2.40180021441697      6.02670121913206     -0.59101719480905
  H   -3.31516115228232      6.59307067966313     -0.59455524124269
  C   -1.10908905810459      6.41992247995074     -0.57724927761847
  H   -0.66703955865176      7.40063554084907     -0.57178132626847
  C   -3.58466650963141      3.82997008731354     -0.48162966203331
  C   -4.15904119361369      3.32512089357184     -1.65071083783642
  C   -5.29073728874613      2.51399042554595     -1.50553380220820
  H   -5.76719411878429      2.10806576789830     -2.38279958707860
  C   -5.81831205841711      2.23688014760493     -0.25106902453903
  H   -6.69406613712008      1.60765003287491     -0.15887789895436
  C   -5.23985874262459      2.77749533375599      0.88600009199096
  H   -5.67438765250274      2.56588173885793      1.85515308090057
  C   -4.11528000379126      3.59892301967409      0.80030836404708
  C   -3.61905606407844      3.68036890467634     -3.02649295443213
  H   -2.69461933249408      4.24076953195300     -2.88917463398653
  C   -3.27704039185663      2.44668405051967     -3.86929124944132
  H   -4.16792306575084      1.86095343694137     -4.10958069200846
  H   -2.57283289429145      1.79651633931982     -3.35270390563226
  H   -2.81798206799288      2.75928832210778     -4.80760841782788
  C   -4.59518326340326      4.60790334340739     -3.75960080078942
  H   -4.85218913983291      5.47689603582545     -3.15243171264163
  H   -5.52094560470648      4.08517232360845     -4.00781470817832
  H   -4.14615539034568      4.96665350599010     -4.68765443327844
  C   -3.52115722711847      4.21678314855666      2.05932472544562
  H   -2.68492238658320      4.84826438718797      1.76404571685722
  C   -4.53314501979036      5.13196388240231      2.77226214440748
  H   -5.37214408846285      4.56236674439520      3.17402984127468
  H   -4.93414896565182      5.89592390505328      2.10120025627812
  H   -4.04319653638844      5.63768238271778      3.60614418291124
  C   -2.96723825306921      3.15357498610839      3.01696559535684
  H   -2.49815552272189      3.63643449005078      3.87576988590827
  H   -2.21635381547448      2.53060687257587      2.52474229702460
  H   -3.75652274991977      2.50178582914992      3.39379898299379
  C   1.10366991987691      5.30048770117904     -0.44099941363351
  C   1.87922791792176      5.23707033431628     -1.60630068843562
  C   3.25995731553024      5.32342999567759     -1.45857596981912
  H   3.89135171872929      5.27159402288805     -2.33468604832125
  C   3.83444155356377      5.48480513334307     -0.20946944173345
  H   4.90734260406090      5.55729295012072     -0.11805212550242
  C   3.03927107306533      5.56818410574504      0.92319828804309
  H   3.50370837800345      5.71652294909369      1.88706389629538
  C   1.65327118904296      5.48844754585762      0.83833873631572
  C   1.27709073908842      5.10431871126638     -2.99403775790973
  H   0.19977730354078      5.01105692470048     -2.88957627650709
  C   1.76936393339884      3.84067011159796     -3.71128448843604
  H   1.55813768272991      2.95022499687074     -3.12181497563316
  H   2.84223918614777      3.87932409819910     -3.89401722287679
  H   1.26845985106986      3.73617721318790     -4.67309945794239
  C   1.54231529108529      6.36366866332798     -3.82909869680728
  H   2.60713010572025      6.50546783401136     -4.01083429983878
  H   1.16716710811200      7.25592492039009     -3.32581365732682
  H   1.04221069258525      6.28385830971529     -4.79487277389527
  C   0.80888472236232      5.66921467994612      2.09278725205276
  H   -0.23286735989122      5.49824883022766      1.82686814198355
  C   1.15832866077595      4.66230809170723      3.20142525276648
  H   2.19319850336407      4.77115597595814      3.52934539602047
  H   1.00874071888125      3.63234419541039      2.86540055055255
  H   0.52036149163659      4.82968907361306      4.06987903540020
  C   0.91380174011455      7.11522541058858      2.61869682111987
  H   0.24218425433497      7.25474350845534      3.46561098207347
  H   0.64705484209813      7.84583490747617      1.84909801212908
  H   1.92605747753804      7.34025102994006      2.95823883843622
  C   -0.42947426693720      0.59982641811889      5.41959020657981
  H   -0.46670722211136      1.89568535693980      7.11440603838337
  H   -0.09895874191279      0.22139289709927      7.48615486043664
  C   1.82279456986637      1.08022433567606      5.07989692250965
  H   2.23149103397061      0.63749834971263      7.10814516032275
  H   1.87969655180420      2.32386719727526      6.81986426981963
  N   0.62095368574403      0.66909961322291      4.51349322092626
  O   2.87648100886197      1.20119081925069      4.48189448592972
  O   -1.57000406827341      0.27575663642754      5.14599473744004
  C   1.58565873074570      1.30771660223156      6.56116925025149
  C   0.09502054905403      1.02288345116324      6.77801407845306
  I   0.38637139308558      0.22816531825817      2.44551529762340




31
3_
  C   -4.12172910511943     -0.05171938409614     -3.14548687619003
  C   -5.01804780676703     -0.66450654692927     -4.22794830193169
  C   -4.02360178472966     -1.30921496888582     -5.19902180982581
  N   -2.78397388952965     -0.51448325394771     -5.03699273760560
  C   -2.92607453432094      0.46978432772756     -3.94044501133822
  C   -1.68392724840325     -0.66224881845347     -5.77531271539118
  N   -1.72612244229185     -1.60684316024242     -6.72177007449732
  C   -0.67639994828104     -2.02661681941840     -7.69907875094737
  C   -0.32201806983044     -0.87062848718780     -8.64415284753082
  C   -1.31299946166774     -3.16784007310817     -8.50429633323179
  C   0.56866068633274     -2.54911334560250     -6.96979875598533
  H   -3.79661483639864     -0.82084463409115     -2.44046042302866
  H   -4.61371543080742      0.74134629231614     -2.58306803809841
  H   -5.58108730240302      0.11982631694457     -4.73853376616826
  H   -5.72995105887246     -1.39152075295981     -3.83743173514280
  H   -4.37390312442875     -1.27158140703139     -6.23368912788494
  H   -3.82486441866177     -2.35414340087561     -4.93862951240487
  H   -2.00687271270952      0.52155562652171     -3.36140639220981
  H   -3.13073724818468      1.45913450595286     -4.35945218165766
  H   -2.20964246993171     -2.82575883418952     -9.02744436048748
  H   -1.58277334922912     -4.00340231236567     -7.85370059410483
  H   -0.60726588882494     -3.53486084022027     -9.25001382533252
  H   -1.21229969204600     -0.51557680228438     -9.16748000449629
  H   0.40440820215849     -1.21021323380336     -9.38530125380936
  H   0.11510475955855     -0.03273236244871     -8.09972736216614
  H   1.04312500123447     -1.76268116866075     -6.38123760679054
  H   1.29502945635771     -2.91168065905913     -7.69966325198824
  H   0.30639386181809     -3.37128720904050     -6.30068296536779
  H   -2.58135465448645     -2.13818806263663     -6.81245466691092
  Au  -0.07076487856877      0.52224773672593     -5.43121404630814
  Cl  1.78501938903424      1.89479173134981     -5.00910467116720



31
3TS
  Au  -0.19047824466350      0.30464009989539     -0.01272106434452
  C   -0.02775604402708      0.15881683102168      1.97357718173697
  N   0.19018504672474     -1.08486331064713      2.65330388605579
  C   -0.85464062769373     -2.10090849661841      2.38811735301324
  C   -0.24068501053451     -3.37600402227634      2.97732455247871
  C   1.28938039507643     -3.18366486526380      2.81490549130158
  C   1.45471262609600     -1.75616488708460      2.26372788906717
  N   -0.08574436852255      1.13482044958182      2.84181009710249
  C   -0.29682152998085      2.60545887644552      2.64714204913906
  C   0.83805456421697      3.18961728948949      1.79678267570959
  C   -0.26544909982816      3.21078265713178      4.05639421348522
  C   -1.66467269889113      2.85486081135625      1.99834887804643
  H   -0.50321094597033     -3.46887597363044      4.03163870391458
  H   -0.61110893019053     -4.26392570937368      2.46483238546219
  H   1.72660445608290     -3.90971296524248      2.12922659127155
  H   1.79687905170519     -3.29144642949116      3.77348388211961
  H   1.56427534712948     -1.76739881526050      1.17102278989176
  H   2.30844878865342     -1.22538988868193      2.68624219972758
  H   -1.79370035366265     -1.81236080833964      2.86086738329060
  H   -1.03021632914764     -2.20789827650742      1.30886656290220
  H   0.69839780202047      3.03850263031584      4.54344248558945
  H   -1.05625380883393      2.79318161516069      4.68506741125264
  H   -0.42022513397082      4.28823910522357      3.99800833238585
  H   1.81043435163126      2.98478859829895      2.25006527303258
  H   0.71529019278410      4.27174035388480      1.72153677646841
  H   0.83045341464224      2.77305203689480      0.79004585645073
  H   -1.71308685571869      2.42098240655570      1.00016196305013
  H   -1.83537006536381      3.92966550908122      1.91437441813727
  H   -2.46678498291337      2.42598082864659      2.60268563216642
  H   0.02784565955215      0.82718823058406      3.80625107115912
  Cl  -0.34414444368600      0.44532039660897     -2.31168066523662






43
3A3
  C   -2.82814833864466     -0.63582328030008     -3.14796692121810
  C   -2.37381275938125     -0.26831405282663     -4.56575362165608
  C   -0.84640725304980     -0.35387901749581     -4.48778827003378
  N   -0.53604844680812     -0.06323940595354     -3.06850005539873
  C   -1.77682699637105      0.03143827189049     -2.26344305881123
  C   0.69217613650305      0.08722565917301     -2.57641720675717
  N   1.70587633937261     -0.05308226084558     -3.43633894733988
  C   3.17845385250286      0.05013075216181     -3.20288783667744
  C   3.55465428395868      1.46268009555124     -2.73601401365410
  C   3.82144549895590     -0.22440236005843     -4.56953410361511
  C   3.64680197483915     -1.01091327037092     -2.19826871139777
  H   -2.80191180941495     -1.71926971233066     -3.00831213079284
  H   -3.83398097285880     -0.28608008427578     -2.91771350590067
  H   -2.67679686547848      0.75338234005256     -4.80434043966407
  H   -2.77714968003666     -0.92850403933310     -5.33284215252299
  H   -0.35786145452843      0.37051664150887     -5.14398865094119
  H   -0.48450814205250     -1.35463210624828     -4.74386963707195
  H   -1.63934428255702     -0.46290034436948     -1.30441332190392
  H   -2.01800079730855      1.08224627667435     -2.08407844673462
  H   3.49562501062497      0.50862261349864     -5.31216117081467
  H   3.56614335065171     -1.22499347542534     -4.92783475290333
  H   4.90680042753563     -0.16246104597081     -4.48630593108194
  H   3.21883875667379      2.20982894714469     -3.45828362204454
  H   4.63911599420067      1.53982303725929     -2.63552280617570
  H   3.10801636316181      1.69385267993148     -1.76804528035641
  H   3.19936331008142     -0.85704218989945     -1.21560717121090
  H   4.73193111262544     -0.95790138972472     -2.08770096203808
  H   3.38276057881770     -2.01227678992290     -2.54535045840737
  H   1.47410587712713     -0.27167889426791     -4.39587225715369
  Au  0.93204026290326      0.51024665589899     -0.60646292571905
  Cl  1.17570077262450      0.99119028258910      1.69345034566050
  I   -0.33874952495197     -1.24280161360729      3.07097787591847
  N   -1.38964660413318     -2.78557052707052      4.06039761343237
  C   -0.81444258257014     -3.59254047679646      5.03609797501970
  C   -1.86850243183360     -4.57838586070612      5.51144994178330
  C   -3.12579349235290     -4.24006145352481      4.70546829100428
  C   -2.72018541378773     -3.08975827623561      3.79850170671067
  H   -1.50004854934746     -5.58974299182142      5.33335460713193
  H   -1.99675665835745     -4.45795047538537      6.58796714194580
  H   -3.96100233463950     -3.91186664986609      5.32580918749332
  H   -3.47900662355130     -5.06447021802652      4.08512445314995
  O   0.33057294428586     -3.50839356819635      5.42422659277506
  O   -3.41949083343062     -2.52324842247853      2.98579263797198


43
3A3TS
  C     -0.120430    0.056897    2.107794
  N      0.189408   -1.184210    2.735481
  C     -0.728915   -2.291554    2.372709
  C     -0.001445   -3.535812    2.905137
  C      1.498436   -3.140626    2.932675
  C      1.538356   -1.703662    2.394462
  N     -0.260858    1.009296    2.980369
  C     -0.555636    2.473361    2.814591
  C      0.595720    3.144580    2.056264
  C     -0.643436    3.029229    4.241211
  C     -1.895761    2.666061    2.094569
  H     -0.350916   -3.782888    3.907404
  H     -0.194409   -4.396290    2.264494
  H      2.116485   -3.798708    2.321779
  H      1.884363   -3.174529    3.951770
  H      1.690862   -1.697167    1.306094
  H      2.309602   -1.086224    2.854870
  H     -1.708277   -2.131608    2.823064
  H     -0.853848   -2.348854    1.282489
  H      0.293920    2.875611    4.781673
  H     -1.453841    2.553471    4.797785
  H     -0.839834    4.100646    4.202713
  H      1.541757    3.002380    2.582483
  H      0.399274    4.214875    1.977278
  H      0.693115    2.742121    1.048065
  H     -1.854872    2.309543    1.065403
  H     -2.138296    3.729761    2.077435
  H     -2.694955    2.137015    2.616657
  H     -0.133673    0.703958    3.944446
  Au    -0.283109    0.235597    0.111069
  Cl    -0.486035    0.355494   -2.241706
  I      1.103624    2.830630   -3.079335
  N      2.175997    4.538775   -3.697526
  C      3.365089    4.471758   -4.416251
  C      3.813612    5.893020   -4.712977
  C      2.751289    6.791239   -4.071582
  C      1.747703    5.837254   -3.446270
  H      4.811327    6.035202   -4.296904
  H      3.885404    6.014095   -5.794730
  H      2.226857    7.420874   -4.792151
  H      3.145796    7.440376   -3.289421
  O      3.921083    3.448007   -4.749632
  O      0.742318    6.134855   -2.837749
