54
[PtNi11(CO)21]4 isA (E = -19076.480479556431 a.u.)
  Ni  0.00770346676719      0.03399562028965     -1.52472940279734
  Ni  -1.35742533661906      0.04864416461778      0.83974519285940
  Ni  -0.05729709730883     -2.31512910567256      1.47085726095726
  Pt  1.24534827281073     -2.55250030626232     -0.70406078397631
  Ni  -1.28774392796613     -2.26613001168959     -0.67083766943113
  Ni  0.01394070836613     -0.00736185887631      2.85039819539012
  Ni  -2.42000192428355      0.08737360233098     -1.35287931651769
  C   -2.79821297112143     -2.64101273096669     -1.46071618705437
  C   -0.21140312238946     -2.85610822474772     -2.11779037956837
  C   2.78295522215294     -3.14049317847894     -1.59557818834745
  C   1.70903457452785     -2.96272387060491      1.25603443211379
  C   -0.17241624635067     -2.72441139031064      3.16436842699951
  C   -1.86053868748556     -2.69119600106012      1.07010158297199
  C   -3.90561738746700      0.18202986379889     -2.23357868635082
  C   -3.14083329845967      0.08224373892366      0.42107553559635
  C   0.02511543286260      0.03331611682806      4.58058317111642
  C   -1.22781993411461     -0.05474556728687     -2.85713483736332
  C   -1.88214400824209      0.09222886745987      2.59170681115841
  O   -3.74818985635767     -3.05099983012111     -1.96253851250024
  O   -0.30561063823324     -3.30488973412854     -3.19389976855968
  O   3.70272484046516     -3.58649962021136     -2.13268906971110
  O   2.57193003653343     -3.46971737811355      1.86164272994044
  O   -0.25502700385026     -3.15879012505721      4.22604792330467
  O   -2.81168679339210     -3.10592157108517      1.60928667220979
  O   -4.89247417796958      0.26446837691038     -2.82277653063454
  O   -4.23241773980659      0.09013802351965      0.84091356592948
  O   0.03319783419388      0.07228065743817      5.73220146563716
  O   -1.41258436190955     -0.17094626415161     -4.00647819683206
  O   -2.78446569656382      0.15940534128910      3.33321293973016
  Ni  1.37710721311136     -0.02173192984276      0.84284170971013
  Ni  0.06085388835282      2.28997933278955      1.45639879752691
  Ni  -1.14384655973463      2.32677703089395     -0.62775075380470
  Ni  1.27602330848460      2.26036474434377     -0.62908487818826
  Ni  2.43186759682613     -0.07238075220269     -1.34853473598298
  C   2.74023661006031      2.70533547760094     -1.46880005771796
  C   0.07727964950451      2.82862994325350     -1.96238603618000
  C   -2.57199202036703      2.86638815145332     -1.46624822830305
  C   -1.70798150470778      2.82473891586775      1.09324623874928
  C   0.07989628287478      2.79064496247683      3.12316528002273
  C   1.84600191979205      2.75562091248807      1.09037898741806
  C   3.91152535169626     -0.21410970686361     -2.22801148459202
  C   3.16223783965376      0.04918510995764      0.41650458554308
  C   1.26905704013043      0.15320012419261     -2.85195892231107
  C   1.91248254882421     -0.16315439326040      2.57578908121008
  O   3.66941921048944      3.12938474684369     -1.99950994118869
  O   0.08837362307919      3.34016242234364     -3.01432071473510
  O   -3.46539980163182      3.36540712647276     -1.99484776080493
  O   -2.61873590737926      3.32536980049826      1.63021904622292
  O   0.09932709673390      3.25303759312842      4.17785932654353
  O   2.76890291020746      3.23300935585258      1.62761475051324
  O   4.89200167432006     -0.32748798474844     -2.82311702659105
  O   4.24889567343840      0.17371316211166      0.83038925022101
  O   1.45406475336779      0.34638480302757     -3.99045668966186
  O   2.81436142408406     -0.30501655325962      3.30753265011018
54
[PtNi11(CO)21]4 isBe (E = -19076.474610605354 a.u.)
  Ni  -0.00033909275738      0.00083652951033     -1.48631774416056
  Ni  -1.41029529423386      0.05030259448477      0.89170854564481
  Ni  -0.07964534535253     -2.35406078474561      1.41619977070827
  Ni  1.12161741476680     -2.32377601914816     -0.66567812761118
  Ni  -1.29712638870515     -2.23831163083248     -0.65391240009112
  Pt  -0.00061168860414     -0.00041556581098      3.09239330303398
  Ni  -2.42437610204191      0.08223972810811     -1.33981693513034
  C   -2.75698858035916     -2.66736289767961     -1.50436521109887
  C   -0.11480417079808     -2.77372468350794     -2.00974521136969
  C   2.54926809602336     -2.86418423111596     -1.50681325941451
  C   1.68826208414736     -2.86347651991558      1.04241698518117
  C   -0.10413637114218     -2.92868849700384      3.06665917426545
  C   -1.88238959540141     -2.73279487929681      1.06588307699501
  C   -3.91481685664795      0.15482614903336     -2.22119375784754
  C   -3.17459066547924     -0.03500923669254      0.40507297500531
  C   -0.00079682456468      0.00014597856152      4.94922136610020
  C   -1.23332161516018      0.18714583216895     -2.83071103531155
  C   -2.04544428874010      0.22511419352965      2.60330947580146
  O   -3.67636697319782     -3.09563025499995     -2.05026632787295
  O   -0.13864917111997     -3.25466042458846     -3.07600628702236
  O   3.44374633185682     -3.36225628773615     -2.03407913670463
  O   2.59990105268850     -3.38426473503502      1.55876886557164
  O   -0.13227146078710     -3.42698530420706      4.10344303283585
  O   -2.82274810640682     -3.18558265375915      1.59446573685590
  O   -4.90666822111722      0.20828979574784     -2.80388235128722
  O   -4.27130471646777     -0.15408808495318      0.79436740980934
  O   -0.00117533506321      0.00012728830547      6.10655772376576
  O   -1.39150797638908      0.34641512465837     -3.97786963621618
  O   -2.97174377495928      0.42673435707985      3.28705631055899
  Ni  1.41001244499153     -0.05055432747721      0.89168033878695
  Ni  0.07948550047553      2.35399086002040      1.41698722619736
  Ni  -1.12124398229307      2.32485764462977     -0.66513604958196
  Ni  1.29730307459086      2.23827743754796     -0.65290617170301
  Ni  2.42337311227111     -0.08078324330594     -1.34104204391839
  C   2.75745317201189      2.66779401703823     -1.50250188485904
  C   0.11552031136182      2.77352510321638     -2.00933579667784
  C   -2.54884838731919      2.86475866938170     -1.50673124777716
  C   -1.68771934684383      2.86581499681408      1.04229606691110
  C   0.10451261138653      2.92851373647395      3.06739947235680
  C   1.88350376382765      2.72881324832322      1.06759142646346
  C   3.91364774910495     -0.15228365425123     -2.22289071885280
  C   3.17433864712360      0.02857093708417      0.40413801259682
  C   1.23176450919344     -0.18702352789925     -2.83141302391919
  C   2.04490671062529     -0.21990799366908      2.60401270679467
  O   3.67707179254849      3.09656847549506     -2.04764687591926
  O   0.13975952304287      3.25369140880400     -3.07594523125381
  O   -3.44381634269351      3.36277680491820     -2.03323771753597
  O   -2.59881992907099      3.38795617339443      1.55823202257273
  O   0.13363161134976      3.42669084886127      4.10421327886756
  O   2.82478770430739      3.17877410841621      1.59696425169926
  O   4.90551238937697     -0.20504083497822     -2.80562230463509
  O   4.27193234619380      0.14047234989039      0.79298130610229
  O   1.38921859779779     -0.34889070646073     -3.97828640495832
  O   2.97203605265267     -0.41426741242749      3.28873388124837
54
[PtNi11(CO)21]4 isBi (E = -19076.502016993978 a.u.)
  Pt  -0.00016295780677      0.00028430058646     -1.44534273195541
  Ni  -1.43409532397440      0.04134355827337      0.84964342968754
  Ni  -0.07138756739155     -2.27060092650784      1.41304513999438
  Ni  1.14102444752826     -2.43450703735389     -0.66462156007684
  Ni  -1.30155450861142     -2.34200257917040     -0.66731183037869
  Ni  -0.00046722429967     -0.00027085098370      2.82672797313268
  Ni  -2.52896977031493      0.11135628585968     -1.35690985140874
  C   -2.76509235620062     -2.76253336841267     -1.50944995085646
  C   -0.10520455308531     -2.99475216761431     -1.97564877973072
  C   2.56934522937282     -2.98352788051524     -1.48943452941861
  C   1.69823082821338     -2.84773966660787      1.07430419949934
  C   -0.09842031699833     -2.73870114674228      3.09110017688087
  C   -1.87219411887017     -2.73632329012877      1.07252877990796
  C   -4.04330694027828      0.18357496735698     -2.16874845495193
  C   -3.21080861114316     -0.00378576382355      0.44907134443457
  C   -0.00060254393090     -0.00075130362760      4.55871709566754
  C   -1.37524083437141      0.17709796583004     -2.88520167956549
  C   -1.91223993574703      0.14629471601647      2.59575309040763
  O   -3.69775097892580     -3.16581074460204     -2.05137379701986
  O   -0.12549247360917     -3.53542807163467     -3.01192596743717
  O   3.47127111634390     -3.47699523768772     -2.00845176076581
  O   2.59543842916984     -3.34253097768328      1.63802943437154
  O   -0.12613328661189     -3.20739590692206      4.14290574841193
  O   -2.79299132580235     -3.18266537507681      1.63850347095029
  O   -5.05989469178137      0.23433285558555     -2.70864009988391
  O   -4.29525344879253     -0.09195630907680      0.88035330019666
  O   -0.00077384353727     -0.00120832332063      5.71060085541020
  O   -1.49390051961326      0.29985477162282     -4.04393509948906
  O   -2.78788855434777      0.27007548989589      3.36158266719968
  Ni  1.43384946492603     -0.04168652272181      0.84964821807731
  Ni  0.07145669196051      2.27033098471969      1.41307435116543
  Ni  -1.14074998789188      2.43480424396008     -0.66465851987885
  Ni  1.30183852091991      2.34185404341883     -0.66721704758160
  Ni  2.52849153194224     -0.11121813684340     -1.35730944180857
  C   2.76550630700689      2.76234584906239     -1.50906256839909
  C   0.10572817901097      2.99534796847217     -1.97533789672800
  C   -2.56889183001300      2.98393254823213     -1.48967879702570
  C   -1.69788940500642      2.84838345833419      1.07417072761057
  C   0.09864574965802      2.73833595445097      3.09116603250497
  C   1.87272106189859      2.73491690023628      1.07282578937514
  C   4.04267373583197     -0.18238903188016     -2.16958189350044
  C   3.21062095776072      0.00073179121884      0.44875484863758
  C   1.37445170099236     -0.17686511255281     -2.88558293333694
  C   1.91172405695146     -0.14383140116084      2.59597199881088
  O   3.69828953364574      3.16564154826575     -2.05077529351836
  O   0.12620730104716      3.53565227214389     -3.01181177869274
  O   -3.47049032214478      3.47758838421962     -2.00909271051675
  O   -2.59476245724337      3.34389763287599      1.63778306729317
  O   0.12663028195186      3.20690130790023      4.14301695971528
  O   2.79390749338247      3.18022956753257      1.63897944164003
  O   5.05908726050065     -0.23254242484195     -2.70985768262149
  O   4.29527712627745      0.08663492050519      0.87992812543977
  O   1.49287552009414     -0.29994296324899     -4.04428997575246
  O   2.78731816195747     -0.26378176583401      3.36246721587679
54
[PtNi11(CO)21]4 isAA (E = -17688.412020313470 a.u.)
  Ni  0.00468780785719      0.03201642624676     -1.53023259560856
  Ni  -1.35983611372720      0.08567129150060      0.85084883765523
  Pt  -0.09288923535729     -2.53510018728452      1.61486480810534
  Pt  1.26538343156374     -2.58089296276895     -0.68621470725245
  Ni  -1.32220931728022     -2.31452634097077     -0.66498759297032
  Ni  0.00729034258068      0.02852862315631      2.86258304496895
  Ni  -2.42125264650646      0.07787178525511     -1.33567326131324
  C   -2.79984335586992     -2.61051627171748     -1.54505016084117
  C   -0.20019338411029     -2.83476262991793     -2.10434096466473
  C   2.78616490800266     -3.04388121420789     -1.67925142293969
  C   1.85911462201180     -3.12328728938584      1.21751509089526
  C   -0.23295055091985     -2.92696488252315      3.44171585079845
  C   -2.03566035405774     -2.82872688216362      1.01455158573085
  C   -3.91941748778107      0.18725848704438     -2.19429296684673
  C   -3.13441039016199      0.01318770433872      0.45021211400226
  C   0.01690027792179      0.03720525707430      4.59120263900890
  C   -1.24290607036223      0.01621811849019     -2.85422629485668
  C   -1.87542905020443      0.23738468704219      2.60710451718315
  O   -3.73253209915159     -2.98900824640605     -2.09831232907185
  O   -0.27604242381993     -3.23854052073722     -3.19890605795084
  O   3.70052906820457     -3.42307194871356     -2.26965828783300
  O   2.75754693174688     -3.64009620128544      1.75893430238094
  O   -0.32114752614567     -3.25988754894037      4.54156814963111
  O   -3.02283596835484     -3.24551585398538      1.48199420878377
  O   -4.91605619127016      0.28281593461154     -2.76397231210117
  O   -4.22450257572064     -0.05808934284345      0.86845156938055
  O   0.02659314566029      0.05919569178365      5.74328569828753
  O   -1.43805251544889     -0.00965540030885     -4.00753652996580
  O   -2.77501786928690      0.42998363593664      3.32922181391689
  Ni  1.38260844921350      0.01117647235371      0.85511843554832
  Ni  0.07025800726567      2.31485227749746      1.44063176616105
  Ni  -1.13508323571479      2.33189532545770     -0.64773132861511
  Ni  1.27949422652706      2.25967207333068     -0.65139124222577
  Ni  2.43176463651016     -0.08183361576655     -1.34124468312723
  C   2.73930413644627      2.70605759425233     -1.49536697109680
  C   0.08447368502199      2.80084764930103     -1.99812111907661
  C   -2.56387045595525      2.87132802556572     -1.48390480224948
  C   -1.68644526891652      2.87134307891659      1.06605066054146
  C   0.10103898856741      2.82894775711130      3.10556973696081
  C   1.85680419606862      2.76183237656318      1.06556541453603
  C   3.93103126775293     -0.15731169214991     -2.19941449853600
  C   3.16052097765050      0.02751768942886      0.43320330685727
  C   1.27141116247063      0.06380564075221     -2.85654563747748
  C   1.90975716835058     -0.07889367773016      2.60078719487492
  O   3.66487922141097      3.13082647077239     -2.03188386102597
  O   0.09453906703403      3.28559760256035     -3.06257454170100
  O   -3.45865967794626      3.36825788515466     -2.01175725554447
  O   -2.59115981297280      3.39506118151405      1.59053039917526
  O   0.13222460081985      3.29416941001468      4.15819463781265
  O   2.78647192925726      3.23559215225848      1.59395060073173
  O   4.93189809493414     -0.19637460523282     -2.76908803784670
  O   4.25218902790253      0.11767922874535      0.84289354210634
  O   1.46072295304197      0.17274396519697     -4.00529174382408
  O   2.81280124524722     -0.15960418418816      3.33982213052786
54
[PtNi11(CO)21]4 isAA'-1 (E = -17688.412068707108 a.u.)
  Ni  -0.00061748973244     -0.00002334247231     -1.51514997921404
  Ni  -1.38239467987433      0.05392625415419      0.86222707595349
  Pt  -0.10447572140471     -2.51449943903104      1.56710497198761
  Ni  1.15739467624335     -2.35712549421360     -0.64111364455066
  Ni  -1.31412451572748     -2.26884190579917     -0.65915429364296
  Ni  0.00021699750838     -0.00141226815579      2.86594584558117
  Ni  -2.43143777470041      0.08819063483407     -1.33572635382067
  C   -2.74401864289651     -2.64856432940268     -1.58432797728274
  C   -0.07981928842984     -2.76382898142739     -1.99558017026506
  C   2.57753105917795     -2.81230053679794     -1.54827059187412
  C   1.81486083613425     -2.98566587300908      1.02075918708244
  C   -0.14365967669137     -3.05876642945943      3.35890766161030
  C   -2.06506417155794     -2.77820056241230      1.00300725427150
  C   -3.94137716425953      0.13517084915779     -2.18309296092617
  C   -3.14691621562704      0.16083326489310      0.45690826425810
  C   0.00076953251443      0.00059832791240      4.59342561612677
  C   -1.25871825533385     -0.01936932523110     -2.84332365409964
  C   -1.90015781252838      0.04378872159831      2.62925248317519
  O   -3.65001018566321     -3.05978378569625     -2.16092421534427
  O   -0.08606894773816     -3.21205152896483     -3.07552024166603
  O   3.46233703334203     -3.28257388527395     -2.11284274296146
  O   2.75423620885630     -3.50470647928189      1.48618085106634
  O   -0.17057935827598     -3.46677281792654      4.43807892737519
  O   -3.06472704781589     -3.17415248095345      1.46323514297823
  O   -4.94933968969991      0.16781271809791     -2.73968598283947
  O   -4.23911760297244      0.24867356100258      0.86648728279586
  O   0.00142598491674      0.00242026882981      5.74580504006321
  O   -1.44448764896293     -0.08781737805112     -3.99628591326949
  O   -2.80227451881856      0.04622120479778      3.37240140272110
  Ni  1.38213578940775     -0.05322767532149      0.86178934095997
  Pt  0.10310022709343      2.51299352267766      1.56858221077910
  Ni  -1.15717782783316      2.35613492216782     -0.64082358749688
  Ni  1.31506837594886      2.26698872657848     -0.65744118195190
  Ni  2.42991879381369     -0.09167561927316     -1.33714388521561
  C   2.74539423737875      2.64703108974019     -1.58193539215815
  C   0.08157037683654      2.75979726851319     -1.99531001970704
  C   -2.57601836759863      2.81194719782826     -1.54973442638222
  C   -1.81265452669155      2.99306295652234      1.01843875858828
  C   0.14177593957916      3.05518447708287      3.36093140552033
  C   2.06242906045906      2.78216592206794      1.00483482615743
  C   3.93926295420332     -0.14042694263778     -2.18575032268657
  C   3.14730854490230     -0.14117082049189      0.45478079597529
  C   1.25675503795402      0.01646952262447     -2.84414482253994
  C   1.90017220907430     -0.05877029155951      2.62882893134135
  O   3.65198332397968      3.05723033941652     -2.15827370242131
  O   0.08853125515121      3.20705000107574     -3.07565831922488
  O   -3.46067054441784      3.28140195574870     -2.11512399043831
  O   -2.74932759667260      3.51920435065329      1.48143238483154
  O   0.16883198986085      3.46126799904563      4.44084983517270
  O   3.06036030869150      3.18150512953277      1.46594204641267
  O   4.94666698096067     -0.17438130374768     -2.74322879119510
  O   4.24120148862255     -0.20511680513649      0.86415942921219
  O   1.44190472660838      0.08395817424614     -3.99725635667281
  O   2.80209132270518     -0.07980305907212      3.37192739785010
54
[PtNi11(CO)21]4 isAA'-2 (E = -17688.412784592023 a.u.)
  Ni  -0.00598676893507     -0.03547612199549     -1.51961400048604
  Ni  -1.36347408107727      0.05267292683412      0.84613312093888
  Pt  -0.11317199448457     -2.49396257302119      1.59113239550650
  Ni  1.17008192951706     -2.35074579885073     -0.61078249753624
  Ni  -1.30729404531689     -2.30437982928094     -0.65128454832751
  Ni  -0.01845238669397      0.04639912081053      2.85898859963144
  Ni  -2.43376704523158      0.05681351444227     -1.33178623913966
  C   -2.73511190014611     -2.65869351940187     -1.59590919246543
  C   -0.05762025240473     -2.79349963237945     -1.97246319202811
  C   2.59296525631081     -2.82234350617063     -1.50256178101372
  C   1.83123768638559     -2.91333963338109      1.06975599265937
  C   -0.16635216977904     -3.01223399023105      3.38860259411721
  C   -2.01415851633005     -2.95595524373564      0.97517723049670
  C   -3.92269524513978      0.21028850860595     -2.19496633441342
  C   -3.13253709339337     -0.14025148828720      0.45186078796735
  C   -0.04958579200064     -0.04224824491053      4.58602417816068
  C   -1.27459856794388     -0.04593614793905     -2.84833717139048
  C   -1.89655845224419      0.32653575260494      2.56889042361219
  O   -3.64187229694420     -3.04543703552835     -2.18677233221808
  O   -0.05017736551456     -3.25721711447693     -3.04553528816172
  O   3.48142532705926     -3.29823375743926     -2.05643872066291
  O   2.77565457155816     -3.39704360257836      1.56222962177795
  O   -0.21034138806335     -3.41404716249418      4.46999879713465
  O   -2.95947653228412     -3.49153495325239      1.40935530356152
  O   -4.90092937551324      0.33626589456517     -2.79075503193261
  O   -4.20236644031047     -0.35274234672720      0.87452326249547
  O   -0.07280113957148     -0.12121043228551      5.73532808219971
  O   -1.46240306055016     -0.11470828434865     -4.00066727752612
  O   -2.78699515428923      0.60457673252399      3.27491020527087
  Ni  1.36638311422177     -0.02031529647263      0.85831375089775
  Ni  0.08529644096486      2.35799663877947      1.47069618932550
  Pt  -1.26397405215606      2.55581735416368     -0.67915430523067
  Ni  1.27363148098282      2.26125989438783     -0.69632598056873
  Ni  2.42705617047507     -0.08909978540210     -1.33518341280933
  C   2.76056096190932      2.63567886445218     -1.52742658798178
  C   0.16284173102665      2.79644721243839     -2.13862007602988
  C   -2.81698281493519      3.13530020622351     -1.54868418107208
  C   -1.64053633841302      3.09529485930210      1.26758063786350
  C   0.23507323079246      2.75384724025254      3.16715672553088
  C   1.87589051208200      2.73890081271100      1.02035092386321
  C   3.92938432978085     -0.14397439975877     -2.19450060658263
  C   3.14110561332090     -0.08606129593423      0.45080046918867
  C   1.24015773523550     -0.07122514168576     -2.84817764569450
  C   1.88017634478911      0.00575750443563      2.61976957568058
  O   3.69302891280503      3.04674377560641     -2.06050824553948
  O   0.23098471441259      3.20330299056323     -3.23303278106476
  O   -3.74816311751720      3.57587568369705     -2.06991799008816
  O   -2.45078334783122      3.69053295314094      1.86573951634392
  O   0.33822585986009      3.17354263130284      4.23220022054160
  O   2.83333041505607      3.17431225028660      1.53070580872717
  O   4.93145985026902     -0.18458108227030     -2.76121094058209
  O   4.23317976054578     -0.11368944544335      0.86866735509362
  O   1.43046588402728     -0.08706755657914     -4.00216807979008
  O   2.77956890162664      0.02309110013163      3.36729352174931
54
[PtNi11(CO)21]4 isABe-1 (E = -17688.406584257413 a.u.)
  Ni  0.00927419922716     -0.01167643700271     -1.48513862342964
  Ni  -1.41066267629532      0.10683599601274      0.89849828173187
  Pt  -0.12558449125172     -2.58161086782664      1.55309524833384
  Ni  1.13750747061252     -2.37608053178646     -0.64151868400284
  Ni  -1.33617487941617     -2.27740038184922     -0.65846445246387
  Pt  0.02176515840902      0.03098988732023      3.09955845273956
  Ni  -2.40784943756290      0.10503816743849     -1.34046302343394
  C   -2.77503975967145     -2.63153066257170     -1.58119879625718
  C   -0.10080970348354     -2.78973645483040     -1.99104217186179
  C   2.55459986780520     -2.83459946691425     -1.55038224845514
  C   1.82722181213801     -2.95885922144101      1.01901755641232
  C   -0.16306519438928     -3.17334022445908      3.33403581599690
  C   -2.08956273388090     -2.80130936649154      1.00308949999341
  C   -3.88992654724804      0.21675977463132     -2.23435877257969
  C   -3.16683913342407      0.09088805323331      0.41125601197166
  C   0.03396003670857      0.04333258806713      4.95481564187099
  C   -1.23224252097956     -0.10775467334832     -2.82977485852162
  C   -2.03165393369213      0.21625264701307      2.62445642458127
  O   -3.69392906482028     -3.01625022003449     -2.15530656794627
  O   -0.11112226788090     -3.24638207395713     -3.06721642651710
  O   3.43223492024712     -3.31993748389275     -2.11439708580900
  O   2.78648046884447     -3.43656303652713      1.48708042359815
  O   -0.19497313789510     -3.61983046546532      4.39681828336393
  O   -3.09255730243030     -3.20050520612382      1.45285652083040
  O   -4.86944232589111      0.31216200822086     -2.83149391769057
  O   -4.27221905318653      0.06349852979877      0.79167038283003
  O   0.05181411194482      0.07749827087367      6.11153694143566
  O   -1.40258620157546     -0.26868292491784     -3.97516351389891
  O   -2.95890608929458      0.36117935380617      3.32014562250578
  Ni  1.42596706670760     -0.01907134131883      0.89716121710727
  Ni  0.08817382037336      2.37499444984709      1.40570502774658
  Ni  -1.12243914785348      2.32910434913023     -0.66980832649003
  Ni  1.29695030779096      2.23350908009432     -0.67542910542110
  Ni  2.43299732395801     -0.14074790845846     -1.32634274917910
  C   2.75394315854515      2.66361665964672     -1.53267706015268
  C   0.09254469654100      2.75918055442871     -2.02753631485424
  C   -2.54759723252491      2.87422195227531     -1.50899090337373
  C   -1.67968966589841      2.88079829622254      1.04325554449678
  C   0.12094549360683      2.94813467970080      3.05891151376553
  C   1.87037552210044      2.79359529204981      1.03211230383398
  C   3.92381886987903     -0.22538305202231     -2.20829779538454
  C   3.17711924644367      0.10070504519892      0.41322732099693
  C   1.25880736877200      0.06222649903158     -2.82123512495830
  C   2.06351204170555     -0.22973720025454      2.60833031210697
  O   3.67574826011193      3.08140435017795     -2.08093106339284
  O   0.10837095653645      3.23187100828282     -3.09748642059184
  O   -3.43534192395005      3.38060018002150     -2.04018657556646
  O   -2.59228767758648      3.39762065545467      1.56180462462411
  O   0.15475919358536      3.44225829834563      4.09723614176102
  O   2.80143655051884      3.28673747798056      1.54020428602895
  O   4.91072219696408     -0.28397992642607     -2.79814872950509
  O   4.26324365594038      0.31740380219595      0.79017585097679
  O   1.43752052237255      0.22806700285409     -3.96461551994739
  O   2.99068780369255     -0.45951578143504      3.28095043004412
54
[PtNi11(CO)21]4 isABe-2 (E = -17688.407460733724 a.u.)
  Ni  -0.00977449383449      0.01946376855761     -1.56370590849020
  Ni  -1.41698950500692      0.09193474515400      0.88022658630221
  Pt  -0.07124584216161     -2.49519366050691      1.59637980489903
  Ni  1.16410624681896     -2.36648212010121     -0.63309709071358
  Ni  -1.30529645042381     -2.33583146490178     -0.62800995509733
  Ni  0.00697016005789      0.04242055240839      2.86627750317428
  Pt  -2.62469921312231      0.14160667144526     -1.42961326082440
  C   -2.74027234713740     -2.75585501888095     -1.54189426580342
  C   -0.07943840824402     -2.76501287226845     -1.98984523189176
  C   2.57046618503699     -2.81277695133878     -1.56701416485159
  C   1.81589623353661     -3.04496354058081      1.00961645211170
  C   -0.09161129652588     -2.98780308885662      3.40239538859148
  C   -1.99808358558825     -2.91160240193432      1.03172461256130
  C   -4.22376776470528      0.27999570830750     -2.36528841893346
  C   -3.20696666641201     -0.08956348669654      0.60481131070786
  C   0.03176099464311     -0.03565753197330      4.59644984432697
  C   -1.18674629477247     -0.07786092878574     -2.96433174764373
  C   -1.85419874057506      0.32479229417830      2.64977419815975
  O   -3.64387779219639     -3.18266369950749     -2.10770718669270
  O   -0.08169495663609     -3.20687500252476     -3.07244669532522
  O   3.44514283477454     -3.27429568986697     -2.15353706120318
  O   2.73052470011256     -3.62070339939969      1.45704683751089
  O   -0.11224499404968     -3.37322244152631      4.49052408910141
  O   -2.94409479761945     -3.41560110771698      1.50074901096073
  O   -5.20904230093998      0.40410461576237     -2.95910855591547
  O   -4.25687017073838     -0.31514974884380      1.06650891978782
  O   0.05003771663193     -0.10450892519461      5.74576849639347
  O   -1.33338936988711     -0.24586289675859     -4.11153453705787
  O   -2.72067606890421      0.59639952760831      3.38726101246554
  Ni  1.33931258565246     -0.02915284684601      0.84653410100937
  Ni  0.09170372593672      2.32286648093125      1.43535809747675
  Ni  -1.10549677123018      2.41793117798837     -0.64695678189246
  Ni  1.29489691178137      2.25022887634466     -0.65951763478388
  Ni  2.43200338903577     -0.09532138889049     -1.31179892471715
  C   2.75744409574118      2.67594496256533     -1.50670757176142
  C   0.10320476128281      2.78194217009387     -2.02645498521204
  C   -2.51145708604890      3.04840297772187     -1.47276223345127
  C   -1.66818526430111      2.90139401668059      1.07042971695623
  C   0.12217020368641      2.83811614264590      3.10179510955817
  C   1.87488684909901      2.77761600765548      1.03797757312646
  C   3.97214677848986     -0.10991035743710     -2.10726465991615
  C   3.09345349222311     -0.33976322562956      0.47865499355901
  C   1.30741405838851      0.09265513313374     -2.83687010398126
  C   1.89061545900237      0.17425705531413      2.58587613633810
  O   3.68430929529385      3.10562349302886     -2.03787631204680
  O   0.13188637257983      3.23485067499649     -3.10459266732994
  O   -3.38624038045619      3.58746057178583     -1.99045441367415
  O   -2.56330749073577      3.42558037066111      1.61061026098526
  O   0.14850998150242      3.30519390734557      4.15328694315388
  O   2.80327945324348      3.26705609604130      1.55443006288602
  O   5.00772214071895     -0.10707887354819     -2.61073999756820
  O   4.14320835752356     -0.61714467894564      0.91350265281274
  O   1.52592546873304      0.22830121303424     -3.97789462241280
  O   2.80666960072571      0.37971813807128      3.28245612427502
54
[PtNi11(CO)21]4 isABi-1 (E = -17688.435276497021 a.u.)
  Ni  -0.03053041475038     -0.00081147781588     -1.58450933270882
  Pt  -1.29638288590020      0.05271170664862      0.81398639398300
  Pt  -0.15266815785299     -2.59424089815697      1.61670602445194
  Ni  1.10824267064363     -2.32472472631111     -0.59293542776550
  Ni  -1.36549581597119     -2.36387149383043     -0.64703300715102
  Ni  0.04922184124046      0.04691102799911      2.95919278322972
  Ni  -2.49006207346461      0.07894024542335     -1.42037037150737
  C   -2.78284860512635     -2.72304326123943     -1.59639588748581
  C   -0.09839127576695     -2.77899091546364     -1.97283538838622
  C   2.54176295127366     -2.76432233789188     -1.48957623689192
  C   1.79927244497215     -2.91538156562308      1.07571470823835
  C   -0.17744287490237     -3.15177412496521      3.39639479465156
  C   -2.07758826417406     -3.01502191816697      0.98717516584777
  C   -3.95622446772901      0.18573479922956     -2.31429369565318
  C   -3.23699072748533      0.08391414784345      0.34812651749838
  C   0.09240589459752      0.01372484331033      4.67887159769843
  C   -1.27050737744490      0.00498253720494     -2.91575101720530
  C   -1.84534520963102      0.18513243277770      2.74004694410958
  O   -3.68751821220834     -3.10434565236247     -2.19513774423111
  O   -0.06494332343487     -3.22567047792690     -3.05257093275513
  O   3.42277512656604     -3.25950971091197     -2.03950671575200
  O   2.76815725032625     -3.38075282751739      1.53650598580303
  O   -0.18162180043791     -3.57020614226449      4.47314760136011
  O   -3.04120449996228     -3.51607669604947      1.41967413120131
  O   -4.93720571654543      0.27062278469648     -2.91169666540731
  O   -4.30731373958557      0.10049064482675      0.82259337435317
  O   0.11830268696280     -0.01788748912930      5.83006573533898
  O   -1.44403734671372     -0.02828648833586     -4.07286804790315
  O   -2.78473305895193      0.32434995304765      3.42436802313741
  Ni  1.42014149048149     -0.02028628742106      0.91350491003478
  Ni  0.09737039344178      2.40287484113879      1.45479101581108
  Ni  -1.14784003300168      2.41663905551598     -0.64164334268032
  Ni  1.26535217885432      2.22215563393988     -0.65463202431118
  Ni  2.40668377715459     -0.11745158966375     -1.32622833879315
  C   2.71904515116909      2.63622122900227     -1.52168936557021
  C   0.07077491383919      2.76784467385636     -2.01635278921027
  C   -2.57509535786611      2.96225347766046     -1.47135406123430
  C   -1.64241564368075      3.04305192936461      1.07486881928787
  C   0.15704002188299      2.91672455871106      3.11508252798338
  C   1.89434917272970      2.74675635664132      1.04590816389477
  C   3.91873575481569     -0.14818016036728     -2.17396498211353
  C   3.16666766289881     -0.09320649590456      0.45899990669664
  C   1.24897723234688     -0.02443573970879     -2.87025096839523
  C   1.95677457469829      0.00279227331614      2.65637192288583
  O   3.63522487728457      3.06844859301984     -2.06923769662597
  O   0.10590300825245      3.22393869821734     -3.09267561946819
  O   -3.47123485529938      3.45328882754894     -2.00231314510488
  O   -2.52338931532936      3.60062504929775      1.60249569119080
  O   0.21011529769113      3.37586110789224      4.16965294424566
  O   2.85727307278680      3.19281959387059      1.53692246849583
  O   4.93001694430790     -0.16397770068937     -2.72433572636862
  O   4.27573482366983     -0.10801725537596      0.82932382725508
  O   1.48087507590651      0.01270440422598     -4.01607330355093
  O   2.87183476242220      0.01795800686571      3.38514070554613
54
[PtNi11(CO)21]4 isABi-2 (E = -17688.434994151510 a.u.)
  Pt  0.00508135240412      0.00042787980686     -1.43493946402342
  Ni  -1.43010831174087      0.06317475927330      0.86615909040654
  Pt  -0.08788510011583     -2.49446681380430      1.57541167136771
  Ni  1.16761615293564     -2.46433410444351     -0.64788273646091
  Ni  -1.33712687297357     -2.37103976840414     -0.65074111777840
  Ni  0.00283116044410      0.05243508857872      2.84537843120774
  Ni  -2.52496478110463      0.09152561531172     -1.33902081431099
  C   -2.77409330189567     -2.72096005643357     -1.57165962004537
  C   -0.10354498090051     -2.91908214594881     -1.98044394652230
  C   2.57708196518566     -2.91534762192346     -1.56845576908760
  C   1.81424736183460     -3.05208090270672      1.02280604937572
  C   -0.10964033190074     -2.95595346597350      3.38957948037304
  C   -2.03389895816301     -2.88348272374893      1.02681015417763
  C   -4.03692614445445      0.20174509557297     -2.15157219652505
  C   -3.19764742913655     -0.04299213895016      0.47876789921092
  C   0.00251429750187     -0.01259916342453      4.57429483494100
  C   -1.37887538732320      0.11838253806161     -2.87375248703518
  C   -1.90037566175237      0.25503185797460      2.61226352779053
  O   -3.69320118496305     -3.09176268856841     -2.15450929390817
  O   -0.12001593164729     -3.38841892178694     -3.05036249724590
  O   3.46552473671104     -3.36082326847995     -2.14616503851227
  O   2.72589564726084     -3.59961691633653      1.50954301864405
  O   -0.12620395372620     -3.33718810138431      4.47874258437109
  O   -2.98571578867873     -3.35450923508042      1.51640706918522
  O   -5.04594733717650      0.28795314257757     -2.70037748135360
  O   -4.27916109851741     -0.16869898705319      0.90879330383009
  O   0.00641308373308     -0.06715259857789      5.72494797360891
  O   -1.50338572281638      0.19805164097418     -4.03557076815589
  O   -2.77062283846431      0.46802320803248      3.36421992847855
  Ni  1.43348285692004     -0.03928749403796      0.87137118320334
  Ni  0.07801154479960      2.29171129385625      1.37896850796807
  Ni  -1.14459104253558      2.44035849502578     -0.69715533128144
  Ni  1.29409933966441      2.35883391495364     -0.70978840248407
  Ni  2.53414805531895     -0.09885918929437     -1.32915880577055
  C   2.75346170105353      2.78049907053163     -1.55548281543009
  C   0.08919360429160      2.99683382341520     -2.01973508100574
  C   -2.57930743604760      2.97544679465751     -1.51881998299780
  C   -1.68316830032568      2.88970758575154      1.03896063318603
  C   0.11024917911850      2.77887013782907      3.05454687503431
  C   1.87677188736981      2.76725912525644      1.01843249454335
  C   4.06955925107258     -0.09165374066385     -2.10446772012933
  C   3.18299586447959     -0.29530446809533      0.49740462235875
  C   1.39881790605534     -0.07476078348131     -2.87001748593001
  C   1.91445018293434      0.13240321563448      2.61686291434407
  O   3.68363631381116      3.18814001709744     -2.09823156031895
  O   0.10089504266977      3.52534171712480     -3.06211581292230
  O   -3.48558728392146      3.46037299698226     -2.03778089475368
  O   -2.57027087006973      3.40755202273369      1.59707087223371
  O   0.13902873006466      3.25732715306160      4.10128048263200
  O   2.79917929269775      3.22616796509665      1.57089718862194
  O   5.10353498563106     -0.07295906549293     -2.61197424494055
  O   4.24606895578792     -0.53179604756266      0.92695952600346
  O   1.52925907003216     -0.10113075571092     -4.03360893521965
  O   2.79821652856761      0.29268501219672      3.36631083705146
54
[PtNi11(CO)21]4 isBeBe (E = -17688.399509772160 a.u.)
  Ni  -0.01708750002340      0.00773226615724     -1.55460951552660
  Ni  -1.48795546001496      0.04976508871941      0.91103440166404
  Ni  -0.05379798748443     -2.36018970912507      1.43264881558916
  Ni  1.13707265786812     -2.32260669395641     -0.65988959458698
  Ni  -1.27611581116114     -2.30681483159109     -0.62960034645238
  Pt  -0.00868320517508      0.00209767069093      3.07931614853608
  Pt  -2.62654967143085      0.08528429179976     -1.46095259107167
  C   -2.73070890111574     -2.81566856574001     -1.46058691134375
  C   -0.10116447085328     -2.80236640494603     -1.99794259315817
  C   2.56715300226493     -2.85173904374268     -1.50493623642971
  C   1.71153992590545     -2.86263365761330      1.04465265758440
  C   -0.06400789689642     -2.93106426683483      3.08492811033987
  C   -1.85477305328490     -2.76542018826134      1.09819324558208
  C   -4.23601199145747      0.15788076921756     -2.38887889384846
  C   -3.27325649831832     -0.10097585108051      0.52868672609030
  C   0.00321767343228     -0.02237493519340      4.93944274984937
  C   -1.15657604617046      0.26125555147441     -2.97210125580513
  C   -2.04061340639658      0.28062825988760      2.64460616832600
  O   -3.63572718614337     -3.29138977388195     -1.98781473433756
  O   -0.11622012771898     -3.29011080545296     -3.06128792019140
  O   3.46413848224103     -3.34497043939866     -2.03218153658711
  O   2.62647231224440     -3.38359724296014      1.55505264736064
  O   -0.08126431068243     -3.42499395946559      4.12385391432522
  O   -2.78236649457572     -3.22812327801296      1.64076054512711
  O   -5.24417539474516      0.20485167133412     -2.95346973747911
  O   -4.34406078708183     -0.28730707229350      0.95999803289805
  O   0.01001747980738     -0.04375756169059      6.09542257118239
  O   -1.25692570572442      0.49468743040391     -4.11208052854484
  O   -2.93879632027009      0.53613158708610      3.34805261754789
  Ni  1.39118052359519     -0.04871867232314      0.87959630708416
  Ni  0.09031096433691      2.35169971471054      1.42040889297206
  Ni  -1.08873801054425      2.39562867731154     -0.66940272412968
  Ni  1.31938411351217      2.24502765412657     -0.64448173263267
  Ni  2.41358389455699     -0.07784365778370     -1.34463851960497
  C   2.78454806742011      2.66745873471439     -1.48916503415370
  C   0.15618639875622      2.81269903367032     -2.00707933974596
  C   -2.49353534245036      3.01912386726027     -1.50520541499504
  C   -1.67305946242233      2.88499157779354      1.04493934393166
  C   0.11317232005547      2.91763406260559      3.07509815573004
  C   1.89550512068960      2.72533396416900      1.08098806805346
  C   3.91983105998248     -0.13560705324224     -2.20807545848281
  C   3.15884896362265      0.04129346111478      0.40054261873131
  C   1.26719910564583     -0.23984309527932     -2.84613101905778
  C   2.03195469280558     -0.23368119416512      2.59176463701273
  O   3.70665738450713      3.09341552335773     -2.03202175673888
  O   0.20411059318650      3.30600733977343     -3.06710246345392
  O   -3.37144256623730      3.55532407516055     -2.01983254116376
  O   -2.57973022307428      3.40703747385046      1.56839755483269
  O   0.14298548043213      3.41441698067158      4.11250018855699
  O   2.83533745341456      3.17041823687892      1.61722045892295
  O   4.92050958144166     -0.17686932302665     -2.77435155609542
  O   4.25188887841053      0.16009439293791      0.79736860722394
  O   1.44858382179902     -0.45929361144710     -3.97967368690231
  O   2.96195387951922     -0.43995846836990      3.26742030746517
54
[PtNi11(CO)21]4 isBeBi-1 (E = -17688.432325128389 a.u.)
  Ni  -0.02920737907087     -0.00227428866988     -1.54098007250131
  Pt  -1.31642114161996      0.04821962139561      0.86587925608677
  Ni  -0.12966698935756     -2.46317738175551      1.42263112349832
  Ni  1.09040309564030     -2.32168152405912     -0.64980151879084
  Ni  -1.33168636821131     -2.33421845160337     -0.68371469683809
  Pt  0.06972138628277      0.01700126451503      3.18735643446433
  Ni  -2.48123613618904      0.07391587817870     -1.39933975863523
  C   -2.77675539098264     -2.74385447403915     -1.56266650076220
  C   -0.11120239264249     -2.79184691038409     -2.02807887303697
  C   2.53711571831487     -2.82921482256167     -1.47884771978141
  C   1.65156640270828     -2.90570864449971      1.05660383849204
  C   -0.17194432887155     -3.01382001567530      3.07692730250612
  C   -1.90548163149163     -2.94715832707835      1.00949626357485
  C   -3.94720462469527      0.14019762610527     -2.30540295834388
  C   -3.24740165300899      0.02049032113201      0.33411013171568
  C   0.17623958103247      0.04626093808717      5.02891373919066
  C   -1.24906503109807      0.16998730082925     -2.88368927517929
  C   -1.98649881167805      0.19470139935014      2.75822813945979
  O   -3.69135171004569     -3.15134925261123     -2.13202890286964
  O   -0.09216571699609     -3.26012121151879     -3.09950024552536
  O   3.43457086338942     -3.33002398823952     -1.99827106904873
  O   2.57083693996968     -3.42920689057707      1.55506479979352
  O   -0.21285652707428     -3.49200657459429      4.12232433592184
  O   -2.83175878093765     -3.45765558610765      1.50770927410792
  O   -4.92885665188857      0.18868963544695     -2.90437321459404
  O   -4.32418088091853     -0.03042114996132      0.79111319320010
  O   0.24775203055993      0.06801811328704      6.18370537188292
  O   -1.40316259378536      0.31819584808293     -4.03336980122593
  O   -2.95528522572083      0.34091050714455      3.39717363633277
  Ni  1.45690801359270     -0.07265992097348      0.94543454142774
  Ni  0.06178905901142      2.48652705324897      1.44306485486290
  Ni  -1.14832424347367      2.41387611710164     -0.66219940952020
  Ni  1.26726821792392      2.22709968638329     -0.62337735625554
  Ni  2.40315464260963     -0.08406781766953     -1.32143572586576
  C   2.73218577772744      2.62635562372382     -1.48055336956272
  C   0.10311886722441      2.76306996196862     -2.01052553733744
  C   -2.56714603389456      2.94061623088869     -1.52083061474326
  C   -1.68907866479625      3.05434775340772      1.03523396480600
  C   0.08166028467021      3.05210803051082      3.09151253341738
  C   1.87207700722885      2.78227440130714      1.08148033417114
  C   3.89663359306369     -0.16306491219101     -2.20074135142692
  C   3.18962695081442      0.05611696565418      0.42274206030329
  C   1.22932839372574     -0.17470989637191     -2.84433603916372
  C   2.10758879751261     -0.26693500996835      2.64028595668442
  O   3.64794869586545      3.06353233767410     -2.02515218509797
  O   0.16231727737854      3.21864323756961     -3.08587428873605
  O   -3.45986973085556      3.42379701905883     -2.06447612777351
  O   -2.59361331456178      3.60118020893225      1.53464973131787
  O   0.10378508294840      3.53597032969409      4.13503937138151
  O   2.82974657597836      3.22953552921519      1.58121639857174
  O   4.89048964985898     -0.22308385707721     -2.77805339980143
  O   4.29565211308709      0.20998365322342      0.77185204620060
  O   1.42987938446856     -0.32165986736405     -3.98655245899477
  O   3.04205755127816     -0.50170181756545      3.30382468804000
54
[PtNi11(CO)21]4 isBeBi-2 (E = -17688.429924836251 a.u.)
  Pt  -0.00152312580584      0.00063827982043     -1.31760390156083
  Ni  -1.52458431243135      0.03353835690172      0.92563318701944
  Ni  -0.07755787878729     -2.33388177785046      1.35961914426504
  Ni  1.13828917287896     -2.45943165576962     -0.70957194191782
  Ni  -1.30620953325210     -2.35668692593174     -0.71643051758453
  Pt  -0.00276570690898     -0.00160611675820      3.06046033879234
  Ni  -2.53777671493106      0.11031158458086     -1.31707790214867
  C   -2.77170237388921     -2.75153016400656     -1.56805324965495
  C   -0.10884664126882     -3.01218416843222     -2.02044174270146
  C   2.56738242918234     -3.01411296028029     -1.52631947563611
  C   1.70203193215147     -2.86622249468337      1.03572598007336
  C   -0.10946893861226     -2.84763148327339      3.03246761730621
  C   -1.87348416975040     -2.79898823149724      1.01535570617520
  C   -4.02396859570367      0.22095835951094     -2.18054996077029
  C   -3.27564805525540     -0.07314967685999      0.44460412803088
  C   -0.00230439978181     -0.00497860250803      4.92125210572016
  C   -1.35203797528674      0.21781908910726     -2.79580978875736
  C   -2.09353137303271      0.18021167569440      2.63801753667988
  O   -3.70720954452549     -3.13527240878970     -2.11918321850936
  O   -0.13028674985604     -3.54815677091607     -3.05896498835373
  O   3.47226022483541     -3.50597461524555     -2.04160637603339
  O   2.60520474367115     -3.35609309436835      1.59437883875205
  O   -0.14006721560050     -3.34568949282645      4.06950514235336
  O   -2.78899808689882     -3.27487141054086      1.56545943457673
  O   -5.01374256893568      0.29980689985776     -2.76297826772468
  O   -4.36540586745167     -0.23088432307205      0.84299944881494
  O   -0.00265498412056     -0.00843192771865      6.07720538835457
  O   -1.41941449920826      0.37291401944772     -3.95354664727429
  O   -2.98219515194341      0.34553349372603      3.37849992076570
  Ni  1.52286816162749     -0.03518595642750      0.92511145980265
  Ni  0.07757220054665      2.33216019184121      1.35852703023129
  Ni  -1.13688584434066      2.46181623145926     -0.71146772396136
  Ni  1.30726926729159      2.35594377606459     -0.71702518559263
  Ni  2.53460867996399     -0.11042627830368     -1.31987647345810
  C   2.77358401106221      2.75096442873920     -1.56683797293614
  C   0.11172370557853      3.01318500283830     -2.02176257846822
  C   -2.56543501841242      3.01719516486570     -1.52858267760298
  C   -1.69972289382733      2.87176637625555      1.03292057159916
  C   0.11068943810609      2.84592170763009      3.03146246022781
  C   1.87594475606300      2.79080204538846      1.01603672510068
  C   4.02087636378825     -0.21661614377502     -2.18435861016578
  C   3.27455392853812      0.05518524361517      0.44245543990758
  C   1.34763928227810     -0.21522011354818     -2.79766620779328
  C   2.09088287399332     -0.16378083197057      2.63893660770634
  O   3.70988822866840      3.13506240285128     -2.11643275844690
  O   0.13417510643262      3.54952475673549     -3.06007063931025
  O   -3.47029757308329      3.50929011716474     -2.04366283466613
  O   -2.60128894240983      3.36560703858903      1.59061830376319
  O   0.14322931289891      3.34423723360584      4.06828351143032
  O   2.79332012010175      3.26113067078354      1.56783465437516
  O   5.01098815708885     -0.29181861286723     -2.76664857406629
  O   4.36685482226007      0.19507123468895      0.84055960173137
  O   1.41342782670450     -0.36978449401336     -3.95552592874807
  O   2.97974998959981     -0.30798464952922      3.38352671028822
54
[PtNi11(CO)21]4 isBiBi (E = -17688.454147015927 a.u.)
  Pt  -0.03790048128776     -0.00219206354816     -1.55955145812499
  Pt  -1.42091914789651      0.04259768673755      0.83744644484714
  Ni  -0.07467344881550     -2.36891175152530      1.45100262983465
  Ni  1.14117679405191     -2.41304885213831     -0.64250601001205
  Ni  -1.30084822930055     -2.43514190909239     -0.65747972925815
  Ni  0.00996219193563      0.01226502514306      2.91243511425461
  Ni  -2.60516293728990      0.11881065729898     -1.44264837211500
  C   -2.76171611260976     -2.84311231000958     -1.50726352653045
  C   -0.07965265516832     -3.02142842197382     -1.96414513476559
  C   2.58503836213194     -2.92050809726259     -1.46865377387828
  C   1.70343867623065     -2.87247815469582      1.08920488810633
  C   -0.09354065957370     -2.82892568759762      3.12804194590709
  C   -1.84723560149033     -2.94412608438230      1.06732484330875
  C   -4.08720304886723      0.19767804055520     -2.29684811663065
  C   -3.34158525794895      0.08201577760840      0.35333375340840
  C   0.07889296126956      0.04048967575349      4.63431399141629
  C   -1.41570654929248      0.13320424461168     -2.97619908138420
  C   -1.91251198247518      0.09447858694314      2.75416029587600
  O   -3.69912135519788     -3.22915082573509     -2.05278553776079
  O   -0.06573242769926     -3.56944773682413     -2.99626865096420
  O   3.49338604816491     -3.40406093940391     -1.98551131747070
  O   2.61411716280194     -3.36995257201039      1.62794822115024
  O   -0.10955760064987     -3.26847834699977      4.19215512095471
  O   -2.74626037072412     -3.45553165263014      1.61121799274579
  O   -5.08500889522262      0.25753251941866     -2.86912290778720
  O   -4.41783619535628      0.08045028598920      0.81838493685397
  O   0.11975039432610      0.06648335032079      5.78446865173045
  O   -1.54646569634072      0.21253035110490     -4.13849100865336
  O   -2.81412232909166      0.15105054973327      3.50073742107658
  Ni  1.39883884661745     -0.04809610492975      0.86117938000987
  Ni  0.08241130336660      2.37727592140335      1.45810229636679
  Ni  -1.13660129647295      2.52005557329359     -0.64089145557896
  Ni  1.29706821492616      2.32000348547951     -0.63516289231214
  Ni  2.47800483419609     -0.10140178435518     -1.37513485914933
  C   2.76103501781335      2.72861818900920     -1.48265869113124
  C   0.11584984016428      2.95933334991472     -1.97686771188916
  C   -2.55943822559718      3.06692429928508     -1.47464421604823
  C   -1.66269052311360      3.03482036604488      1.09044906343260
  C   0.11751282000970      2.84739451420562      3.13147065135082
  C   1.89283069322856      2.73864849442278      1.09999188829415
  C   4.00667731419752     -0.16429504993035     -2.16784545252633
  C   3.16421078226448      0.00811741444532      0.43775108789592
  C   1.36310787729984     -0.15042002698213     -2.95111553729194
  C   1.91289232228980     -0.18060582803749      2.59760581959229
  O   3.68964530376198      3.14453773859463     -2.02186962894588
  O   0.16454367939689      3.46290989996544     -3.03035954894408
  O   -3.45815145615081      3.55683662041372     -2.00181190186833
  O   -2.54027084878223      3.57422171410421      1.64238939662709
  O   0.15455863297624      3.29926780111638      4.19020725509267
  O   2.83822378745018      3.16472636164413      1.64008813737349
  O   5.03144521855378     -0.20734296239015     -2.69070076102551
  O   4.25567208005907      0.10309486230400      0.84749647694297
  O   1.54139187062618     -0.25120845458836     -4.10481560077993
  O   2.80823030230454     -0.34650773982215      3.33184602837699
63
[Pt18Ni(CO)22]4 isA (E = -6144.906719533445 a.u.)
  Pt  -0.21217415134576      0.11459558667904      1.29737992472747
  Ni  -2.01061913868579      1.45798192121021      0.00432774429180
  Pt  2.39541503397659     -0.04083942255204      0.54181260556218
  Pt  -0.01246484770947      0.04223875034489      3.97948594179737
  Pt  0.73353769114481      2.40376239913684     -0.19914049548084
  Pt  2.30979329959301      0.13882715597407     -2.24028379108391
  Pt  -1.84411019731627      1.73688625612968      2.67949530241978
  Pt  1.14043357764277      2.15986586055844      2.52310385707101
  C   3.28676534372186      0.26392647978738     -3.80440789255627
  C   3.73543133898290      0.46657070774128     -0.83409621839095
  C   1.48976112000919      3.62310192546049      1.16826863176353
  C   1.78344742305174      2.93932589462263      4.06741359149866
  C   0.06951315388294      0.06608076362274      5.80355874224756
  C   -2.57625677395270      2.80962009960137      3.99176917970537
  C   -3.27401975322574      1.92249303553907      1.26053978840059
  O   3.89992929611211      0.33985847150551     -4.77246294234616
  O   4.83604880349307      0.86299584474808     -0.89108164385439
  O   1.97246253759061      4.68641566474536      1.27071006600623
  O   2.17165221861672      3.42014490074911      5.03539108423793
  O   0.13092914841374      0.09049714529482      6.95658060780780
  O   -3.01894378076122      3.46678784043675      4.82475224250746
  O   -4.41178417452220      2.15417516646798      1.39415654752056
  Pt  -0.21058112273830      0.11726290410116     -1.31375227981209
  Pt  -2.11476782216531     -1.44318024127939      0.13938462834114
  Pt  -0.05075896001902     -0.01300513238860     -3.98795880529141
  Pt  0.76465740860010     -2.26962698125467     -0.47695084903408
  Pt  2.65237496538093     -0.29481354071754      3.26356856614458
  Pt  -1.76854225234355     -1.74220060042697     -2.58275470111893
  Pt  1.07505620572468     -2.42124730484317     -3.19455423122978
  C   3.61046487579977     -0.56913660477728      4.81310004939711
  C   3.89921063345444     -0.63614558626622      1.72406064826763
  C   1.79649379632865     -3.50878607615307     -1.66912030585466
  C   1.61796113640283     -3.22967040065642     -4.75921209317781
  C   -0.02984970459349     -0.07000213604203     -5.81244158766325
  C   -2.30433970701341     -2.58614174098701     -4.13362377773218
  C   -3.07660539674315     -2.49579250855953     -1.23582317785083
  O   4.25281626892858     -0.75527512804880      5.75186008101515
  O   4.99174507331002     -1.04879371623553      1.63933763705567
  O   2.52767919798372     -4.41990710969465     -1.59063126775019
  O   1.97946410279817     -3.76690789846175     -5.71237651550484
  O   -0.02469015021794     -0.11526905977509     -6.96664689616478
  O   -2.63463083047880     -3.10008878429475     -5.10632055147991
  O   -3.96534671285382     -3.25237517176798     -1.34506594089080
  Pt  -2.18045563494373     -1.25098438278413      2.87537203014130
  Pt  0.61537008927745     -2.25277280133091      2.29698255202890
  C   0.70478737008730     -3.70864291872050      0.89117444487959
  C   0.81925611846125     -3.20749339009618      3.86740751664817
  C   -2.97456733053826     -1.69496475573957      4.47201634431265
  C   -3.47844131530078     -1.96267985077226      1.49297893755500
  O   0.65561215635940     -4.87755502907124      0.94353695154307
  O   0.94835299801015     -3.80816607437858      4.83781475831955
  O   -3.49336657228581     -1.97001802425056      5.46170784958009
  O   -4.55584854537964     -2.41124467313336      1.58574624724954
  Pt  -2.22256932177443      1.24483349031925     -2.67377280466005
  Pt  0.50933188903662      2.45815209627611     -2.92701661978913
  C   0.74659071782632      3.89238276731497     -1.52335303318167
  C   0.67235132287557      3.36316091586924     -4.51859465480068
  C   -3.42154579230309      1.66130808690803     -4.01346953860499
  C   -2.83976792098394      2.53554306557301     -1.24695616640406
  O   0.79628588164413      5.06060960660360     -1.58573965807342
  O   0.76556575556167      3.95336349335701     -5.50235963881684
  O   -4.14812652817796      1.91909284436037     -4.86646051019313
  O   -3.40537351171026      3.55086590442130     -1.36836651125238
63
[Pt18Ni(CO)22]4 isA' (E = -6144.911455623183 a.u.)
  Pt  0.29611619468290      0.00678146988741      1.32134587315913
  Pt  -1.90521564692888      1.35429737096566      0.53868172925511
  Pt  2.72294814098294     -0.02416715497293     -0.02480250033815
  Pt  0.05670949768863      0.02580514348309      4.00686087606797
  Pt  0.84080246977438      2.40555513485075     -0.11847430751717
  Pt  2.58435895198966     -0.00039846017703     -2.77605766368679
  Ni  -1.95318710018208      1.43208424723646      3.11902935109881
  Pt  0.60400269164017      2.39567096031475      2.62641637708401
  C   3.49526758870577      0.02658834394057     -4.37001279453063
  C   4.09777634845277     -0.25320076260963     -1.42897523439070
  C   0.94801685179170      3.83570474985508      1.25526779414854
  C   0.71849742114504      3.32399476636004      4.21309184864552
  C   -0.03024873048426      0.12057432571194      5.83335023028440
  C   -2.69424431047482      1.89810586300364      4.60659107497029
  C   -2.86007306588147      2.46331513872435      1.90640753160414
  O   4.06498585018485      0.04295207710922     -5.36926782733244
  O   5.24209366448301     -0.45606672843717     -1.56928411222246
  O   1.08475539739714      4.99632838135928      1.34320366512234
  O   0.78769841243332      3.89412215415697      5.20852478051030
  O   -0.08653272289884      0.16033379552056      6.98648765730265
  O   -3.18009664602769      2.21723996521876      5.59515026906712
  O   -3.59702252806176      3.37370076301536      1.95381366029336
  Pt  0.27463580719070      0.02703347427826     -1.30030685738103
  Pt  -1.95421397506705     -1.39109518089044     -0.56593463988755
  Pt  0.04367241467160      0.02509131144683     -3.97195719867046
  Pt  0.79928001276685     -2.39226936506291      0.16345577589048
  Pt  2.59084653377154     -0.01032657329885      2.73430663283828
  Pt  -2.13376933496533     -1.56214545329712     -3.30272034148234
  Pt  0.64430046168142     -2.36288106957891     -2.58888880058775
  C   3.52036003538159     -0.00925885425969      4.32029397730372
  C   4.09219228138661      0.21868709941201      1.37144206773015
  C   1.27094951391061     -3.71873749715246     -1.24474507795970
  C   0.83007731866884     -3.27560877596558     -4.18161963154243
  C   -0.08518495254845     -0.03597038406759     -5.79355473259120
  C   -2.93219583985239     -2.16212514504537     -4.84848205874115
  C   -2.97198550098931     -2.59368111833159     -1.79729156477205
  O   4.09774591189526     -0.00611972578002      5.31506586788232
  O   5.23838612061338      0.41777553929538      1.50712445217928
  O   1.73999606126747     -4.78715772953336     -1.35412109816257
  O   0.94513544172847     -3.83728973951107     -5.17696067415744
  O   -0.17209439473738     -0.05015935533045     -6.94485383546260
  O   -3.45968582635380     -2.57566946140506     -5.78621221138834
  O   -3.69384917147510     -3.51593542515919     -1.75358097223425
  Pt  -1.90980083241961     -1.18586513735659      2.24366805094128
  Pt  0.75573940668563     -2.38196425318847      2.91712953877409
  C   0.99700549628289     -3.82325119690645      1.51486025016933
  C   0.96490307050281     -3.32490108451969      4.48509389376832
  C   -2.71597119668868     -1.81241761976479      3.77597885131007
  C   -3.30255737948482     -1.74865757810124      0.84219433275403
  O   1.16657252046842     -4.97801386376023      1.61705590766888
  O   1.10048305948656     -3.90595100109291      5.46847301106641
  O   -3.20329371205210     -2.21087686864314      4.73728556970196
  O   -4.42704300321309     -2.05740890888542      0.94024488570490
  Pt  -1.93066942559186      1.22050329924221     -2.26599593204260
  Pt  0.77449373182860      2.41326008174434     -2.86562251304342
  C   1.45238327899937      3.70886757678045     -1.47410248633227
  C   0.96812060772283      3.37492766904647     -4.42533226097554
  C   -2.76951344756674      1.89370804555916     -3.76222712982540
  C   -3.24993905794549      1.86735323310005     -0.82179688335655
  O   2.01170824170187      4.73408168189444     -1.56852218714823
  O   1.09804860354618      3.96460903428189     -5.40427253746650
  O   -3.27014512787771      2.31455828491066     -4.70626886573559
  O   -4.33653248374303      2.29496049037927     -0.90565085333182
63
[Pt18Ni(CO)22]4 isB (E = -6144.876970262768 a.u.)
  Ni  -0.18734534727737     -0.40528194424662      1.35507796086251
  Pt  -1.81356482066151      1.41349221254986      0.32351974437549
  Pt  2.22857288990456     -0.05268477054484      0.29391981614444
  Pt  0.12680538802543      0.12882491804868      3.99809832115469
  Pt  0.77386835545215      2.38396500699691     -0.85300531041023
  Pt  2.29848159378125      0.23012801857278     -2.52582728724691
  Pt  -2.10179010173264      1.40547080500858      3.02970618802097
  Pt  0.65154021983001      1.95243493037220      1.90994396261853
  C   3.51890549622418      0.23305451934138     -3.93186173954360
  C   3.55688132222514      0.59802956783839     -1.02894946534586
  C   0.87320113255224      3.62981613493304      0.68701917919695
  C   1.04939621411850      2.81264593040125      3.50373103106889
  C   -0.27841333669235     -0.12081710383442      5.76950766402002
  C   -2.97628536044288      1.94425066367041      4.56461850020393
  C   -3.33751740240444      1.83772948759891      1.52771502776876
  O   4.28043894844300      0.22725831495467     -4.78902279904361
  O   4.63835309762902      1.05497789001744     -0.98953047098952
  O   0.95604413876036      4.77304998847498      0.90800295226445
  O   1.30329034289767      3.46829124778294      4.41123705091831
  O   -0.50194652926247     -0.22571464216082      6.89660535193627
  O   -3.57306525480959      2.28707456922541      5.48716211893756
  O   -4.46797805924457      2.14530831120664      1.46650503444202
  Pt  -0.07218012100605     -0.24105658442755     -1.18455351051208
  Pt  -2.12320470676980     -1.55314082207121      0.08433610412402
  Pt  -0.08099972175029     -0.07307670400402     -3.90286987371680
  Pt  0.70268937409819     -2.55488434526657      0.05236713925293
  Pt  2.70260984745639      0.12626447771079      2.93151567611595
  Pt  -2.11283662975367     -1.41592391355082     -2.64093233966532
  Pt  0.67719423831921     -2.47530142158662     -2.68674326349647
  C   3.62471091700011      0.16804735684148      4.51799257178776
  C   3.79929898650579     -0.64116464672230      1.42004742484739
  C   1.36473644244564     -3.81710818488703     -1.33584248825619
  C   0.95331564099385     -3.34775621965666     -4.29059568025215
  C   0.53269056236286      0.13665628217605     -5.59653735042542
  C   -2.89284540371956     -1.94012556918862     -4.22795182830898
  C   -3.56058221103932     -1.87553584361257     -1.26342083354236
  O   4.22719422783545      0.17052565760882      5.50095652057353
  O   4.79980162765311     -1.23210503751993      1.32401831689814
  O   1.90720808363714     -4.85049214093610     -1.43618725231882
  O   1.12594986735604     -3.88959455673184     -5.29059190847372
  O   0.85073083077532      0.20566241858228     -6.70505117333337
  O   -3.37074745489573     -2.27335539274945     -5.22065644320484
  O   -4.69574696605992     -2.13968721430130     -1.32591094130096
  Pt  -1.98193286524429     -1.56935020206794      2.82035520841604
  Pt  0.95758352586987     -2.30673923431020      2.73803093066257
  C   0.94723655415501     -3.89851773473861      1.49131503377428
  C   1.46248895911865     -2.96792811166979      4.39083463549225
  C   -2.62614750689788     -2.16198954155370      4.45703788574765
  C   -3.07052671657280     -2.57108763336283      1.48433878263783
  O   1.03806010875319     -5.05179793158898      1.66679047715444
  O   1.76735624719888     -3.40070812065366      5.41038339196016
  O   -3.04666002534054     -2.56320856805035      5.44783329609855
  O   -3.88429801073274     -3.41055294766507      1.58602589852997
  Pt  -1.80753827951299      1.56238481918801     -2.42910351306496
  Pt  0.76661975043126      2.62182884849646     -3.55968627365023
  C   1.46142922003009      3.80420908302689     -2.08324866865107
  C   1.00206632538624      3.53421326179032     -5.14379551697686
  C   -2.63941391442294      2.11968113608858     -3.97826119621052
  C   -2.55225850425490      2.77025387867255     -0.99402369793690
  O   2.01853892769745      4.83420286595124     -2.06312693687084
  O   1.18267759002857      4.18765184662745     -6.07717776573607
  O   -3.17264405880932      2.46027377301827     -4.93817651761102
  O   -3.10349768564129      3.79802886088675     -0.96390715191157
63
[Pt18Ni(CO)22]4 isC (E = -6144.902429961958 a.u.)
  Pt  -0.39394618448246      0.00114181714678      1.49659868474705
  Pt  -2.16469896172680      1.56479786780864      0.07931135925794
  Pt  2.60284136825388     -0.00675496698292     -0.94190987245310
  Ni  -0.48117487230525      0.00369067514959      3.99739333804973
  Pt  0.84315456534200      2.15897186113818      0.33477295664692
  Pt  2.69954191214993     -0.01266162427739     -3.68334107314616
  Pt  -2.20468137710243      1.59511008711630      2.79666832763551
  Pt  0.67097839305138      2.13496529621755      3.11520644030768
  C   3.56483486409240     -0.01685597443094     -5.31231068679031
  C   4.11667603559942     -0.02696530972034     -2.24452086115578
  C   1.09506032926055      3.53919590902063      1.71955204837946
  C   0.94810574785102      3.08736497275181      4.67390488234862
  C   0.00475950677101     -0.00991819030605      5.61274374378690
  C   -2.89072981072362      2.11938915075491      4.41849613304047
  C   -3.59388792063886      2.04463762847872      1.39017260998184
  O   4.19103763809565     -0.01986545560167     -6.28140638851622
  O   5.28713239177124     -0.04327330285528     -2.27991953948546
  O   1.31142128078447      4.68515668921872      1.83990286451272
  O   1.09872279738451      3.70361806905092      5.63292567094734
  O   0.31705725435106     -0.01800550846826      6.72116437676490
  O   -3.32864570388463      2.46035286567863      5.42767710537447
  O   -4.71671223335271      2.36310851859387      1.41313763931430
  Pt  -0.24494018950106      0.00134280285672     -1.15533721465882
  Pt  -2.17276405578871     -1.55376614543452      0.07997855560595
  Pt  -0.11278852445127     -0.00000709758270     -3.82740372416646
  Pt  0.83364431646196     -2.16213092363624      0.33758521971491
  Pt  2.35142802627454     -0.00523865704731      1.83559929054696
  Pt  -2.05997061744045     -1.54071179145405     -2.64784715764357
  Pt  0.99123765719552     -2.13903563907922     -2.44207231292572
  C   3.15095339408592     -0.00901114937426      3.49879238587352
  C   3.93822463571086      0.01065890447754      0.56797948053888
  C   1.65493403858533     -3.39208709685056     -1.00229520384501
  C   1.31926701046135     -3.13101585700467     -3.96204422248924
  C   0.03922861804791      0.00953652493245     -5.63378659282379
  C   -2.73491384757981     -2.12139937001659     -4.26522344542284
  C   -3.03685985477203     -2.68274843732432     -1.30468609612780
  O   3.70596272575722     -0.01088155231405      4.50512540223815
  O   5.09699896317969      0.02670356265291      0.72706705608210
  O   2.27249358813945     -4.38446240754821     -1.06147155746462
  O   1.50741430293603     -3.74816498180656     -4.91188776362592
  O   0.08016368761610      0.01538229096877     -6.78708739222282
  O   -3.15824887645707     -2.48772856304633     -5.26974222599109
  O   -3.75015878905428     -3.60853452739287     -1.38966148340278
  Pt  -2.21298205745625     -1.58254833826559      2.79842616340973
  Pt  0.66009994919384     -2.13533282929815      3.12013956591167
  C   1.08438487052171     -3.53857110123276      1.72492689057228
  C   0.93497644325516     -3.09386203956055      4.67614986000140
  C   -2.90361507974974     -2.10458889277076      4.41920699597076
  C   -3.60078166359750     -2.03223128384596      1.39201116927289
  O   1.30152206172192     -4.68460553454015      1.84569966266319
  O   1.08397660300285     -3.71345497215905      5.63322940109107
  O   -3.34375290809713     -2.44418829518591      5.42779939894255
  O   -4.72354776809628     -2.35127017804390      1.41578272937731
  Pt  -2.05181989651434      1.55386189049748     -2.64888671036596
  Pt  1.00658473412670      2.13149362308546     -2.44556875628370
  C   1.66687458350267      3.38521190716454     -1.00601121753434
  C   1.34661625663955      3.12121772293563     -3.96441740400775
  C   -2.72410796911037      2.14101845192744     -4.26511691181684
  C   -3.02324889179842      2.69850241998704     -1.30474528777055
  O   2.28431070274048      4.37790611771071     -1.06539174023200
  O   1.54185770638040      3.73774348563159     -4.91322513553541
  O   -3.14629816767513      2.51176339834868     -5.26851676897045
  O   -3.73320273893903      3.62703348315586     -1.38929266203471
