47 3 ground state, PBE0/6-311* Pt -0.97681500 0.16808400 -0.38373300 C -4.68329900 1.50881800 0.67312500 H -5.72399700 1.23822600 0.72811900 C -2.41535200 -2.45656900 -1.09336400 C -3.56528700 -3.23819900 -1.19954100 C -4.80546700 -2.72842900 -0.83870300 H -3.48778400 -4.25639700 -1.56975100 N -3.71034000 0.65832400 0.20524100 C -2.48424200 1.24494700 0.24354200 C -2.47306800 -1.14583600 -0.62659700 N -2.70354600 2.47839000 0.74654500 C -4.90354100 -1.42391600 -0.36394600 C -3.74651500 -0.67213900 -0.26919100 C -1.67861700 3.47619900 0.96422500 H -0.87859000 3.06131100 1.57566200 H -1.26018200 3.80524300 0.01188800 H -2.12369600 4.32893400 1.47543600 H -1.45811900 -2.88194900 -1.37927500 C -4.04981100 2.65619300 1.01301500 H -4.43300000 3.57789900 1.41880000 S 0.92898300 1.73402700 -0.11420900 S 0.77539600 -1.29942700 -1.17648000 P 1.97060600 -0.00645300 -0.16448300 C 2.29964700 -0.60004000 1.52025100 C 3.38315000 -0.08399400 2.23267100 C 1.42680300 -1.49966200 2.12781400 C 3.59532500 -0.47715200 3.54650600 H 4.05956000 0.62218300 1.76116000 C 1.64371800 -1.88586600 3.44368500 H 0.58202700 -1.88664500 1.56738900 C 2.72673600 -1.37876300 4.15223300 H 4.44068800 -0.07849400 4.09842200 H 0.96375300 -2.58806000 3.91537100 H 2.89491500 -1.68578400 5.17989700 C 3.60726300 0.17305600 -0.91754100 C 4.53749900 -0.86155400 -0.79713600 C 3.90828100 1.30390600 -1.67187400 C 5.76812800 -0.75622600 -1.42775600 H 4.29877600 -1.74245000 -0.20878200 C 5.14603500 1.40571300 -2.29447200 H 3.17098400 2.09460200 -1.76876900 C 6.07355000 0.37843000 -2.17338700 H 6.49200100 -1.55962100 -1.33600600 H 5.38417600 2.28867800 -2.87884700 H 7.03866000 0.45920200 -2.66380200 H -5.86814300 -1.01508000 -0.07702700 H -5.69799300 -3.33969200 -0.92426000 47 3 triplet state, PBE0/6-311* Pt -0.97133100 0.22303300 -0.37515800 C -4.68967000 1.39821300 0.89291600 H -5.73082200 1.12945200 0.93353100 C -2.35829600 -2.27804000 -1.41821700 C -3.48807300 -3.03696500 -1.62529300 C -4.78336600 -2.56435200 -1.18512300 H -3.41958100 -3.99921600 -2.12070400 N -3.72326900 0.60122000 0.29077400 C -2.46092400 1.21272900 0.39640300 C -2.41317400 -1.03062800 -0.77613700 N -2.70131300 2.37427300 1.07918600 C -4.92116200 -1.36657600 -0.55111400 C -3.76126700 -0.58956900 -0.33093300 C -1.68696800 3.33821300 1.42380700 H -0.91154900 2.87023700 2.03188600 H -1.22543300 3.74459000 0.52087000 H -2.14826900 4.14989800 1.98575300 H -1.39635900 -2.65121800 -1.75534400 C -4.03646300 2.48548100 1.37244700 H -4.42564100 3.33896900 1.90510500 S 0.93019300 1.73518000 0.12410700 S 0.80865900 -1.08725300 -1.42112700 P 1.96782400 0.01554000 -0.17710000 C 2.24519300 -0.83770800 1.40152700 C 3.27055600 -0.40350900 2.24282200 C 1.39310200 -1.86250300 1.80523100 C 3.44629800 -1.00295100 3.48189000 H 3.92960200 0.40039600 1.92938900 C 1.57267900 -2.45497700 3.04849700 H 0.59305500 -2.18239700 1.14603500 C 2.59776800 -2.02897800 3.88471700 H 4.24656900 -0.66821400 4.13431400 H 0.90805400 -3.25311800 3.36335000 H 2.73643500 -2.49653700 4.85470200 C 3.62623900 0.31042600 -0.83979400 C 4.57102700 -0.71754300 -0.81440600 C 3.93280300 1.53128300 -1.43553400 C 5.82085300 -0.51678100 -1.38142300 H 4.32854400 -1.66781500 -0.34849200 C 5.18914300 1.72761600 -1.99438900 H 3.18543100 2.31807300 -1.45989800 C 6.13086500 0.70611500 -1.96830800 H 6.55609300 -1.31488100 -1.36312100 H 5.43119900 2.68021300 -2.45459200 H 7.11083800 0.86131400 -2.40881400 H -5.89592300 -1.01802100 -0.22418000 H -5.65832600 -3.18068900 -1.36591500 56 4 ground state, PBE0/6-311* Pt 0.15885800 0.49065900 -0.41472300 C -3.09429600 2.84738200 0.33549800 H -4.16563000 2.82384200 0.43447700 C -1.86352800 -1.82720800 -0.59645300 C -3.14929100 -2.35498200 -0.55713800 C -4.22511900 -1.50482000 -0.31097200 H -3.30907000 -3.41694100 -0.71701600 N -2.35752900 1.72049200 0.05071700 C -1.02770000 1.99928900 -0.02241500 C -1.60794400 -0.46320100 -0.39882600 N -0.93989600 3.32217600 0.22432500 C -3.98290600 -0.14086400 -0.10846300 C -2.70592000 0.37482800 -0.14855300 C 0.29341800 4.07860400 0.24494100 H 1.00410500 3.61373000 0.92674100 H 0.73349000 4.11575600 -0.75273300 H 0.07636500 5.09199700 0.58008800 H -1.02998000 -2.49601100 -0.78463400 C -2.19879400 3.85718300 0.44321200 H -2.34194400 4.90374400 0.65538500 S 2.37484900 1.59080300 -0.45411200 S 1.49293400 -1.46960200 -0.88829500 P 2.99508700 -0.31818000 -0.15086300 C 3.25298700 -0.63056800 1.61922900 C 4.45328800 -0.24519100 2.21818200 C 2.22736600 -1.17190500 2.39079900 C 4.62691900 -0.41204100 3.58479600 H 5.25003400 0.18286800 1.61777000 C 2.40732000 -1.33273900 3.75807300 H 1.29487400 -1.45855600 1.91571900 C 3.60492800 -0.95662900 4.35502500 H 5.56219800 -0.11594300 4.04923800 H 1.60800700 -1.75590200 4.35798100 H 3.74303000 -1.08699500 5.42391000 C 4.59475800 -0.67065500 -0.92079600 C 5.27647200 -1.84249800 -0.58564600 C 5.10466500 0.18508400 -1.89366100 C 6.46983300 -2.14922400 -1.22208100 H 4.87521100 -2.50774800 0.17296600 C 6.30461200 -0.12498900 -2.52124000 H 4.55785400 1.08565100 -2.15471200 C 6.98536500 -1.28912300 -2.18698600 H 7.00071500 -3.05980600 -0.96359900 H 6.70617400 0.54332800 -3.27614300 H 7.92111600 -1.53045300 -2.68151500 O -5.13786300 0.55961100 0.12364100 C -5.65942400 -1.64991200 -0.19291800 C -6.56042800 -2.70876700 -0.28026600 C -6.15086600 -0.36346000 0.07044400 C -7.91280400 -2.44955500 -0.10278300 H -6.21236100 -3.71642400 -0.48365000 C -7.49061400 -0.08318100 0.25013100 C -8.37172300 -1.15581900 0.15864500 H -8.62732400 -3.26369200 -0.16817700 H -7.83274100 0.92566000 0.45187800 H -9.43441500 -0.98186200 0.29276200 56 4 triplet state, PBE0/6-311* Pt 0.15760100 0.50854200 -0.41338900 C -3.08517100 2.86742900 0.43473400 H -4.15567400 2.85652100 0.54168200 C -1.82874000 -1.80492200 -0.66844600 C -3.09661900 -2.33579200 -0.64609500 C -4.22130200 -1.45663500 -0.35734300 H -3.26859400 -3.38868100 -0.83635800 N -2.36477000 1.73100300 0.11027100 C -1.01355900 2.00873000 0.03339300 C -1.55862900 -0.44159500 -0.42689200 N -0.92117000 3.33083000 0.31939700 C -3.98831700 -0.09711200 -0.10741400 C -2.72774400 0.43630800 -0.12657500 C 0.31426700 4.07883900 0.35692100 H 1.00485900 3.62868300 1.06969100 H 0.78195500 4.08837100 -0.62917600 H 0.09476500 5.10206300 0.65931400 H -0.99112400 -2.46200600 -0.87944200 C -2.17285300 3.85928400 0.56213200 H -2.30826600 4.90054700 0.80575300 S 2.38138200 1.60587200 -0.39793200 S 1.50798400 -1.42962500 -0.99882200 P 2.98705000 -0.31905400 -0.16664600 C 3.19575600 -0.70874000 1.59409900 C 4.36088400 -0.30934500 2.25059400 C 2.16879500 -1.32793300 2.30227400 C 4.49856600 -0.53963600 3.61193500 H 5.15799700 0.17928700 1.69865500 C 2.31236600 -1.55153400 3.66538600 H 1.26380700 -1.62414800 1.78231000 C 3.47483300 -1.16121300 4.31948500 H 5.40650400 -0.23292800 4.12151500 H 1.51187700 -2.03413900 4.21686400 H 3.58441500 -1.34052300 5.38459200 C 4.60723700 -0.63584400 -0.90738900 C 5.29838200 -1.80387500 -0.57851300 C 5.12539200 0.24420400 -1.85422600 C 6.50879500 -2.08295900 -1.19553300 H 4.89130900 -2.48745900 0.16033000 C 6.34197900 -0.03823200 -2.46201800 H 4.57219500 1.14224700 -2.11046700 C 7.03184200 -1.19906100 -2.13426900 H 7.04707800 -2.99051400 -0.94177800 H 6.74976400 0.64900600 -3.19629900 H 7.98083800 -1.41874000 -2.61340700 O -5.15373700 0.57816100 0.15029800 C -5.61402000 -1.63098000 -0.24740700 C -6.50343300 -2.71847900 -0.37379200 C -6.14980400 -0.35397000 0.06565600 C -7.85332300 -2.48862700 -0.18699500 H -6.13332300 -3.70966100 -0.61273700 C -7.48908400 -0.11467100 0.25318900 C -8.34707100 -1.21180500 0.12149600 H -8.55280600 -3.31338600 -0.28076400 H -7.85762200 0.87669700 0.49094700 H -9.41352800 -1.07077100 0.26046200 69 7 ground state, PBE0/6-311* Pt 1.21138800 -0.03880600 -0.10251400 C 4.90097900 -1.64414700 -0.76957700 H 5.95955400 -1.49125300 -0.64363100 C 2.73523800 2.32471800 1.11209900 C 3.90769200 2.93803300 1.55246500 C 5.14154200 2.32415600 1.37810700 H 3.85230000 3.90849800 2.03747600 H 6.05059900 2.80685700 1.72231500 N 3.95469000 -0.77263300 -0.28416500 C 2.69612700 -1.19576900 -0.58398000 C 2.76238500 1.08445900 0.47517900 N 2.87031900 -2.34177100 -1.28032700 C 5.20955700 1.07594200 0.76620700 C 4.03127900 0.49301800 0.33640400 C 1.80990800 -3.11146000 -1.89307900 H 1.57908300 -4.00277900 -1.30788000 H 0.92032400 -2.48775600 -1.94575200 H 2.11054300 -3.39757600 -2.90231600 H 6.16584900 0.57600400 0.63968700 H 1.78663800 2.82833700 1.26497200 C 4.21917600 -2.63412600 -1.39285200 H 4.56895500 -3.51506000 -1.90567500 P -1.60281500 0.07993800 -0.01730100 C -2.59176200 -0.25853600 1.45411300 C -3.82494500 -0.90918700 1.39320800 C -2.02555400 0.05048400 2.69255900 C -4.49122100 -1.23788900 2.56631100 H -4.26435900 -1.15549000 0.43223000 C -2.69769900 -0.27779600 3.86104700 H -1.06204800 0.55086000 2.72252600 C -3.92957000 -0.92088500 3.79766700 H -5.44977300 -1.74477000 2.51911900 H -2.25976400 -0.03222900 4.82322600 H -4.45368000 -1.17785400 4.71306100 C -2.75939000 0.51013400 -1.33507500 C -3.89181500 1.29467900 -1.11009000 C -2.43349300 0.11380100 -2.63334300 C -4.69444600 1.67222100 -2.17842800 H -4.14732500 1.60728500 -0.10337400 C -3.24121000 0.49068600 -3.69662600 H -1.54518900 -0.49062000 -2.79070700 C -4.37105400 1.26941300 -3.46889200 H -5.57318800 2.28456400 -2.00314800 H -2.98918100 0.17842900 -4.70512400 H -5.00151300 1.56542400 -4.30167200 N -0.62167500 -1.16646400 -0.39308700 N -0.46253000 1.21591200 0.21621900 C -0.92413400 -2.49414100 -0.07494800 C -0.09485900 -3.22181500 0.78605300 C -2.03974800 -3.13852000 -0.62338600 C -0.36913400 -4.54957400 1.08027200 H 0.76041200 -2.71313400 1.22140500 C -2.31814700 -4.46374500 -0.31432200 H -2.67877500 -2.59116000 -1.31100100 C -1.48302300 -5.18060700 0.53424000 H 0.28632700 -5.09294300 1.75509600 H -3.19057700 -4.94212200 -0.75033700 H -1.69926800 -6.21740700 0.77139200 C -0.66837400 2.59149000 0.09410600 C -1.70533100 3.23871500 0.77677200 C 0.17307600 3.35793100 -0.71931400 C -1.90403500 4.60602800 0.63369800 H -2.34285200 2.66340300 1.44221300 C -0.01881500 4.72529900 -0.84303500 H 0.97805200 2.85391500 -1.24446000 C -1.06140800 5.35946900 -0.17357600 H -2.71666400 5.08635700 1.17131100 H 0.64930200 5.30064700 -1.47727300 H -1.21220300 6.42918400 -0.27848500 69 7 triplet state, PBE0/6-311* Pt 1.16623900 0.00726600 -0.04487100 C 4.90400100 -1.50002200 -0.77072900 H 5.95810700 -1.28767900 -0.71214200 C 2.68952100 2.50489300 0.95655000 C 3.86040000 3.16593700 1.32630900 C 5.10031100 2.56852600 1.14240600 H 3.79916400 4.15714800 1.76641600 H 6.00980700 3.08495800 1.43141800 N 3.93940800 -0.64979300 -0.28837400 C 2.69433800 -1.15558100 -0.49259700 C 2.71671500 1.23528600 0.37694800 N 2.89184500 -2.32780500 -1.13359200 C 5.17238900 1.28877900 0.60090400 C 3.99372000 0.66123700 0.23983400 C 1.84597500 -3.18969900 -1.64544600 H 1.67114600 -4.03412600 -0.97797900 H 0.92849900 -2.61121700 -1.72184700 H 2.13312800 -3.54662300 -2.63531000 H 6.13361000 0.79706000 0.48094700 H 1.73697900 2.99636900 1.12796100 C 4.24355800 -2.55818100 -1.30157300 H 4.61352900 -3.44782900 -1.78439000 P -1.79165500 -0.08925000 0.04348700 C -2.62632700 0.10058000 1.58797000 C -3.95636500 -0.31503800 1.79295900 C -1.88538300 0.57316900 2.69046900 C -4.53537000 -0.20452700 3.04291500 H -4.51912500 -0.74445600 0.97149400 C -2.47587800 0.66317100 3.94087000 H -0.84892000 0.86679200 2.55550900 C -3.80254300 0.28746000 4.12566400 H -5.56296300 -0.52548800 3.18465700 H -1.89364500 1.03198400 4.78001800 H -4.26069100 0.36129900 5.10655800 C -2.86854600 -0.02224300 -1.32731800 C -4.13350800 0.61822300 -1.32441600 C -2.38631400 -0.53925900 -2.55713500 C -4.89302700 0.66974600 -2.47434600 H -4.50614800 1.08048200 -0.41701300 C -3.15826600 -0.46382300 -3.70122400 H -1.40532000 -1.00299600 -2.58373400 C -4.42098800 0.12772300 -3.67475800 H -5.86436900 1.15523400 -2.44606400 H -2.77219100 -0.87433600 -4.62997100 H -5.02373700 0.17989400 -4.57516100 N -0.56090300 -1.19400100 -0.08393400 N -0.47642200 1.17663800 0.02045100 C -0.74528500 -2.53487000 0.25952400 C 0.15565300 -3.16072000 1.13056700 C -1.80737900 -3.29117400 -0.25507000 C 0.01168500 -4.50082200 1.45960600 H 0.96030500 -2.56464400 1.55065200 C -1.95295000 -4.62890400 0.08994400 H -2.50455700 -2.82450100 -0.94388500 C -1.04358300 -5.24591100 0.94140200 H 0.72037200 -4.96233000 2.14161100 H -2.78303900 -5.19622300 -0.32115700 H -1.16037300 -6.29212100 1.20579300 C -0.72413900 2.47999700 -0.28115500 C -1.94911200 3.09844800 0.06484300 C 0.24126900 3.23456700 -0.98393700 C -2.18046100 4.41742800 -0.27384600 H -2.68069100 2.54383700 0.63994900 C -0.01244700 4.54722400 -1.32771200 H 1.16190400 2.74115300 -1.27308100 C -1.22049200 5.14808000 -0.97271100 H -3.11664300 4.88598900 0.01213500 H 0.73307700 5.10903400 -1.88116400 H -1.41351700 6.18186600 -1.24068000 78 8 ground state, PBE0/6-311* Pt 0.19220900 -0.39118300 -0.30682300 C 3.28185400 -2.89251200 -1.24604300 H 4.35453900 -2.98160500 -1.23843200 C 2.36505200 1.60282200 0.53848800 C 3.68116500 1.96536600 0.80139400 C 4.70474500 1.05789500 0.53301700 H 3.90491100 2.94590200 1.21071500 N 2.63240700 -1.79143300 -0.73522900 C 1.28064000 -1.90837100 -0.85653800 C 2.02483800 0.35072800 0.00216600 N 1.09240900 -3.09764300 -1.46859900 C 4.37827500 -0.20190300 0.01760000 C 3.07216100 -0.55474600 -0.24011600 C -0.18805500 -3.62246300 -1.89006300 H -0.54770000 -4.38786700 -1.20085800 H -0.90500200 -2.80478600 -1.90965700 H -0.09112400 -4.04181900 -2.89269600 H 1.57586500 2.31519900 0.75075100 C 2.31008200 -3.71684200 -1.70365700 H 2.37248400 -4.68451100 -2.17363100 P -2.47584200 0.41240400 0.08848600 C -3.30954700 0.38885400 1.68837500 C -4.65320400 0.03682000 1.82466900 C -2.52872800 0.61864300 2.82290200 C -5.21324400 -0.07282400 3.09048300 H -5.25990300 -0.14909800 0.94454700 C -3.09519300 0.51082600 4.08485400 H -1.48258300 0.88299200 2.69903900 C -4.43620500 0.16596100 4.21811500 H -6.25772900 -0.34784700 3.19696700 H -2.48944900 0.69496900 4.96633700 H -4.87740100 0.08076900 5.20640800 C -3.66439700 1.04628600 -1.11241600 C -4.55170100 2.08103300 -0.81184700 C -3.60425100 0.53463000 -2.40991000 C -5.37760100 2.59291300 -1.80380100 H -4.59933900 2.48351700 0.19431100 C -4.43438900 1.04746400 -3.39615300 H -2.90300500 -0.26546900 -2.62731200 C -5.32051400 2.07592700 -3.09281300 H -6.06557100 3.39916100 -1.57036000 H -4.38985700 0.64637800 -4.40371700 H -5.96838000 2.47786300 -3.86566500 N -1.86998000 -1.05039000 -0.30368700 N -1.08066700 1.24868100 0.09698700 C -2.42908500 -2.24867800 0.15448200 C -1.69713800 -3.09705800 0.99247000 C -3.71631900 -2.64266600 -0.22957400 C -2.23303100 -4.30203800 1.42344800 H -0.70470200 -2.77999200 1.29951000 C -4.25398700 -3.84343400 0.21601700 H -4.28569100 -2.00188400 -0.89739100 C -3.51531200 -4.68396700 1.04021300 H -1.64808800 -4.94286200 2.07714600 H -5.25555300 -4.12812600 -0.09354700 H -3.93484600 -5.62404800 1.38397100 C -0.97273600 2.62440800 -0.11727000 C -1.72823200 3.54005200 0.62478300 C -0.09229400 3.11768300 -1.08599600 C -1.61845300 4.90480200 0.39047700 H -2.38790800 3.17365900 1.40635300 C 0.02685400 4.48191000 -1.30183900 H 0.49382800 2.40542300 -1.65781100 C -0.73865300 5.38572900 -0.57084200 H -2.21648900 5.59678600 0.97660400 H 0.71960000 4.84229000 -2.05671100 H -0.64743000 6.45267200 -0.74776900 C 6.14533400 1.04557600 0.66076800 C 7.11121800 1.94974400 1.09705900 C 6.55591800 -0.21873000 0.21318500 C 8.44517000 1.56490400 1.07229400 H 6.82653200 2.93608700 1.44930800 C 7.87585700 -0.62173100 0.18023200 C 8.82273200 0.29768800 0.62058500 H 9.20903700 2.25840600 1.40898900 H 8.15413400 -1.60853700 -0.17249600 H 9.87258900 0.02311200 0.61210200 O 5.48782500 -0.98364800 -0.17895200 78 8 triplet state, PBE0/6-311* Pt 0.19168900 -0.35868900 -0.39423900 C 3.25173400 -2.97908700 -1.15110700 H 4.31962200 -3.10260200 -1.10130900 C 2.32747600 1.60602500 0.52344400 C 3.62538700 1.97141800 0.78299700 C 4.69170900 1.02328800 0.49859600 H 3.86284700 2.94441700 1.19702700 N 2.62383800 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