The dispersion-corrected DFT total energies and the atomic coordinates of the optimized geometries for the ligand exchange reaction are presented. The following structural data are provided in the VASP POSCAR format. Optimzed geometry of meprz molecule PBE-D3-calculated total energy: -83.21980776 eV 1.00000000000000 28.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 30.1591999999999985 0.0000000000000000 0.0000000000000000 0.0000000000000000 35.8078738199999975 C H N 5 6 2 Selective dynamics Direct 0.4858324736786793 0.4468510491774390 0.4811810129877950 T T T 0.5634487793659647 0.4686831292114609 0.4841892273985591 T T T 0.5615678965524640 0.4696243520779764 0.5234132876351615 T T T 0.4833045929154474 0.4481519813433115 0.5201613073031158 T T T 0.6042235458166005 0.4814858670761471 0.5467693510353080 T T T 0.5963924162012740 0.4774744338419667 0.4695391639085441 T T T 0.4500732498207039 0.4399317715297659 0.5346669805037976 T T T 0.6142251976489893 0.4534313588624287 0.5647800664122209 T T T 0.6350691283964621 0.4902369369629604 0.5293750414685947 T T T 0.5958680545836845 0.5094076547535625 0.5653828681872636 T T T 0.4549833709445248 0.4373409711707240 0.4642695763151169 T T T 0.5260724475520810 0.4572899600372092 0.4629208575996130 T T T 0.5207917036659854 0.4593836849670157 0.5413789037748554 T T T Optimized geometry of initial state with AsPh3 ligands. PBE-D3-calculated total energy: -2157.91421805 eV 1.00000000000000 28.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 30.1591999999999985 0.0000000000000000 0.0000000000000000 0.0000000000000000 35.8078738205763827 As C Cu H I N 8 164 8 144 8 8 Selective dynamics Direct 0.4972662709232761 0.3904008409932923 0.1109384277708195 T T T 0.5018591683465516 0.6038285765042746 0.1423452538534689 T T T 0.4998783280489763 0.3918156168261832 0.3607250885918021 T T T 0.4973536348838024 0.3905266944096291 0.6108731827608709 T T T 0.4999010532398465 0.3918228340288147 0.8607394655756460 T T T 0.5012579987420464 0.6027248010741528 0.3915029342944009 T T T 0.5020407524498898 0.6035487261821185 0.6422671767822872 T T T 0.5013136002753995 0.6024630467179979 0.8916220822669590 T T T 0.4910673901842266 0.3788783127668333 0.1645761956313435 T T T 0.4577741575240449 0.4790691828218552 0.0164784058959125 T T T 0.5567376892919633 0.3580872287729978 0.1005540951359016 T T T 0.4493656798832964 0.3492744595797537 0.0902195883499501 T T T 0.4610328699381003 0.3066257263765494 0.0777204488220189 T T T 0.5835359166990545 0.3715820573451497 0.0696231264102686 T T T 0.5251610393667289 0.3990831738688275 0.1875956292814596 T T T 0.5726187997469265 0.3226072158068876 0.1225097610413951 T T T 0.4549004755551320 0.3527623334217695 0.1801632177342946 T T T 0.4024685000231439 0.3649062864544198 0.0863596297867528 T T T 0.5233318308006848 0.3925448135491862 0.2260961964163304 T T T 0.6253091061819682 0.3490291553658264 0.0599363177575639 T T T 0.4873741220071768 0.3664398267498329 0.2418264643291570 T T T 0.4260970446352928 0.2798010279357394 0.0614134704266707 T T T 0.6408815684106111 0.3133350881136472 0.0816256857767633 T T T 0.6147147384203305 0.3003965830707528 0.1130493349083862 T T T 0.3792393021611978 0.2952524112009867 0.0578887574593362 T T T 0.4530681880112297 0.3467289020421986 0.2188894918309655 T T T 0.3674382091274864 0.3377385559955302 0.0705226811543002 T T T 0.5349049364061549 0.5011618042012798 0.0256368705269359 T T T 0.5083106842813164 0.6146574154952447 0.0884662137019109 T T T 0.5426289746880222 0.5147353267439210 0.2382354805665317 T T T 0.4423807975176238 0.6366014496975315 0.1524075223809585 T T T 0.5501067443670323 0.6455069863955037 0.1622000839952108 T T T 0.5385468502030073 0.6875907609878513 0.1760283488349466 T T T 0.4150611581622893 0.6236385490847268 0.1832291751439135 T T T 0.4753129497414394 0.5935795280790743 0.0650110253096469 T T T 0.4269852636465852 0.6717882099218710 0.1299088348290808 T T T 0.5436701793796233 0.6420165527028863 0.0732534164078922 T T T 0.5975317042430158 0.6306150230790220 0.1637727526586732 T T T 0.4775082971456222 0.6004866269247312 0.0265320738151189 T T T 0.3729572363325995 0.6462161212369070 0.1920563568691644 T T T 0.5127133889236003 0.6278003407625542 0.0112206138436005 T T T 0.5740962524395296 0.7143341994357596 0.1916986419578030 T T T 0.3577561367187096 0.6814536670675190 0.1696730681860159 T T T 0.3846413117372403 0.6940753091302284 0.1385275769031999 T T T 0.6212652895038736 0.6993741609267441 0.1934020401936114 T T T 0.5459740055489714 0.6483626581155932 0.0345836500053785 T T T 0.6330089235708927 0.6575685632160027 0.1792443170005451 T T T 0.4644648405849451 0.4926114052744486 0.2303766727525368 T T T 0.4933212373166026 0.3797882756624146 0.4143354119790577 T T T 0.4911418273551431 0.3788060679849398 0.6644576602858899 T T T 0.4934405330436266 0.3797950803442279 0.9143781329143905 T T T 0.4615801337029302 0.4809293878377624 0.2677544826615336 T T T 0.4578236372558727 0.4792269554197922 0.5164149270329738 T T T 0.4613497714859026 0.4808108144639800 0.7678061915720197 T T T 0.5587540465431915 0.3586527192272080 0.3500687114763172 T T T 0.5568819196823084 0.3581925141887729 0.6004859690313468 T T T 0.5588035973678570 0.3586623510978782 0.8500899688687503 T T T 0.4514177399989864 0.3512974137269001 0.3398678568952320 T T T 0.4494653737494647 0.3494066973611613 0.5900621095841410 T T T 0.4515123924202003 0.3512737167865914 0.8398895979563935 T T T 0.4619396256586402 0.3076772157053648 0.3293016398773089 T T T 0.4610023735593111 0.3066330028394285 0.5777615128320339 T T T 0.4619863854969730 0.3075877282590846 0.8294385408993153 T T T 0.5846651157348097 0.3706782032538714 0.3182262166907834 T T T 0.5836226242134814 0.3715236453129511 0.5694971531706241 T T T 0.5846839222781449 0.3706432175133730 0.8182137442349321 T T T 0.5277985735164088 0.3987525289397870 0.4378138586240507 T T T 0.5252943906481649 0.3989441087186004 0.6874482878299082 T T T 0.5279383738330139 0.3987269676062922 0.9378292044765731 T T T 0.5748667674923581 0.3237405970427373 0.3725477189887637 T T T 0.5728063242459076 0.3228277355529318 0.6225438336946630 T T T 0.5749074425268852 0.3237471280077112 0.8725673922872956 T T T 0.4561213778554634 0.3545590226900284 0.4294365381160283 T T T 0.4549922662233150 0.3526857002790080 0.6800332336674618 T T T 0.4561528205534373 0.3547169592355773 0.9294762987739545 T T T 0.4051701049875297 0.3679977256803545 0.3345289727190583 T T T 0.4025845851356216 0.3650933883332937 0.5861789290054791 T T T 0.4053365340206393 0.3680962865583059 0.8344946074448225 T T T 0.5253677710182462 0.3916936826395326 0.4762287276478257 T T T 0.5236269106961825 0.3922437155438941 0.7259324195256556 T T T 0.5254592554797137 0.3917878284953441 0.9762675887921510 T T T 0.6257476660048398 0.3472361355570001 0.3082362110647608 T T T 0.6253833298842522 0.3489414161449951 0.5598230044379563 T T T 0.6257327025611800 0.3471708072352108 0.8081870673309764 T T T 0.4883142769931284 0.3664678631287461 0.4914465807577828 T T T 0.4876944392398572 0.3660669919175782 0.7416482951642166 T T T 0.4883360876861928 0.3666648730922422 0.9914889041395585 T T T 0.4264629871925225 0.2809421849009017 0.3135406528380504 T T T 0.4259945797121117 0.2797686058638877 0.5615783778910035 T T T 0.4264575897032077 0.2809644562905955 0.8136245126105628 T T T 0.6415453201230311 0.3121530623687179 0.3305449627896748 T T T 0.6410034398690887 0.3133673364397766 0.5816187027740500 T T T 0.6415521321966892 0.3121138268407671 0.8305324295897364 T T T 0.6162743956314573 0.3005913796912062 0.3627799348383444 T T T 0.6149323906669669 0.3005826612081498 0.6131238936558556 T T T 0.6162977405502036 0.3005866922236247 0.8627846958274149 T T T 0.3803141603702220 0.2974974451623272 0.3085227405929611 T T T 0.3791683707862160 0.2953333885398449 0.5579642748776182 T T T 0.3803798518458453 0.2976631755662580 0.8084800862343217 T T T 0.4536205139467305 0.3480856186960210 0.4681168109493387 T T T 0.4532511981236310 0.3465033442772745 0.7187394209909346 T T T 0.4535907725768231 0.3483327169701435 0.9681593010763938 T T T 0.3697067857581056 0.3409930327846507 0.3191149142020738 T T T 0.3674910004886002 0.3379102348565369 0.5704339634311221 T T T 0.3698203917672311 0.3411993062283485 0.8190410764407819 T T T 0.5393467401666668 0.5020235060662892 0.2756394920844791 T T T 0.5349601504919949 0.5012937527903580 0.5256368784719915 T T T 0.5391481238826992 0.5018758886049911 0.7756419070737955 T T T 0.5077281605050619 0.6145093920123256 0.3378314240026599 T T T 0.5084490705792717 0.6145334532374280 0.5883913454910130 T T T 0.5079423734514978 0.6141942060226370 0.8379464221473052 T T T 0.5390070263448138 0.5145928250547902 0.4884602994043135 T T T 0.5423713754472054 0.5145791124494236 0.7382291238603907 T T T 0.5389207106268894 0.5142804297613819 0.9884330153097596 T T T 0.4416726878284032 0.6349542414213957 0.4021487695124751 T T T 0.4424990335558496 0.6362559073220657 0.6522780476454320 T T T 0.4417178110452946 0.6347013572344892 0.9022157590549887 T T T 0.5490642900140357 0.6446441362229559 0.4115356977109302 T T T 0.5502493748745492 0.6453291330359997 0.6620813792456354 T T T 0.5490809519165443 0.6444791441769884 0.9116151360139465 T T T 0.5372402114915173 0.6871783326849421 0.4242185534753801 T T T 0.5387106456977057 0.6873966175257975 0.6759664112319822 T T T 0.5372505887867010 0.6870475780738462 0.9242666510417519 T T T 0.4158894632899133 0.6221786139224698 0.4338268627602933 T T T 0.4150625198778242 0.6231362735616883 0.6829907039627470 T T T 0.4159298091302056 0.6219851599089326 0.9339152861144212 T T T 0.4740146448152014 0.5946553894660037 0.3142807291948190 T T T 0.4753725104024375 0.5935772261899651 0.5649522571744345 T T T 0.4741908892702789 0.5943176228486199 0.8144098507504675 T T T 0.4251980539090893 0.6700804784319351 0.3800620028371787 T T T 0.4272355261080908 0.6716046466962784 0.6299022541483721 T T T 0.4252802148486607 0.6698775168748338 0.8801523747541962 T T T 0.5441456121856934 0.6408347152390813 0.3228470622930438 T T T 0.5437546356305818 0.6419586109833102 0.5732093709864098 T T T 0.5442424180420413 0.6406313199839526 0.8229207059256588 T T T 0.5964060806344625 0.6297097891459320 0.4142692947215275 T T T 0.5976837331680064 0.6304796020260824 0.6636397247850073 T T T 0.5964520877802431 0.6296235288261016 0.9143399990619691 T T T 0.4763413606518099 0.6019218764501992 0.2758738742430230 T T T 0.4774641589111785 0.6006206520152972 0.5264856953371788 T T T 0.4763983572879431 0.6016328125207001 0.7759861536312603 T T T 0.3746650841354107 0.6452090983872761 0.4441649111924670 T T T 0.3730101712703545 0.6457589351794272 0.6919009813729070 T T T 0.3747720617150235 0.6450795526832949 0.9443041482910393 T T T 0.5124093962013511 0.6283967088785828 0.2608106797447541 T T T 0.5126305654898415 0.6279994576581727 0.5111906362328335 T T T 0.5124006009460911 0.6282030511733192 0.7609057769985947 T T T 0.5723535689742202 0.7143612513999633 0.4399126291642888 T T T 0.5742712670278461 0.7141647864138659 0.6916484695466419 T T T 0.5723640254297928 0.7142759423884426 0.9399071695205634 T T T 0.3585618074938968 0.6806052952517536 0.4223486294535000 T T T 0.3579285197636040 0.6811530903340177 0.6696258549644660 T T T 0.3587482580462943 0.6805162086810500 0.9225411099543518 T T T 0.3835734326305842 0.6927101556209834 0.3901274922116811 T T T 0.3848862272446743 0.6938418816302726 0.6385430787608811 T T T 0.3837446410576222 0.6925766365991139 0.8903081908757159 T T T 0.6194045454715711 0.6992903953665163 0.4429345995864780 T T T 0.6214569729453543 0.6992202429090927 0.6932963036453811 T T T 0.6194389887928631 0.6992724757172005 0.9428803348149054 T T T 0.5464523329416024 0.6476471880494048 0.2842699388425166 T T T 0.5459571507774054 0.6484591969502657 0.5345522994659799 T T T 0.5464821584682855 0.6474623856708899 0.7843403507032499 T T T 0.6314173919177122 0.6570104492151069 0.4298948313761557 T T T 0.6331789392562515 0.6574118729283319 0.6790990555206173 T T T 0.6314561398348836 0.6569958967738049 0.9299046786164057 T T T 0.4615002529600828 0.4914409254823133 0.4791615411113740 T T T 0.4642284682474265 0.4923684734828409 0.7303853473371418 T T T 0.4613687451829653 0.4912306240853243 0.9792176165691648 T T T 0.5875933893791845 0.5344548338764870 0.2234825100258251 T T T 0.5873412954418686 0.5342998853092966 0.7234839863918214 T T T 0.5840981461877002 0.5352051179532599 0.4749111073130083 T T T 0.5840311654783878 0.5348269335971575 0.9748407534831792 T T T 0.4937107447909148 0.4657105973351306 0.0941862371084771 T T T 0.5045866697240042 0.5283712179978430 0.1608353701426868 T T T 0.4975946984853198 0.4676506656539102 0.3449779062667778 T T T 0.4939503800323942 0.4659098664624474 0.5942679000435259 T T T 0.4973408270975326 0.4675852393285649 0.8450232943182185 T T T 0.5038427224897104 0.5273035183529678 0.4102217313023740 T T T 0.5044923433414744 0.5280615603852854 0.6607253314717587 T T T 0.5037477850472680 0.5269569750309075 0.9101987390627249 T T T 0.4355701662380120 0.2468084455447230 0.0513294059407608 T T T 0.3519637626640433 0.2742800739872658 0.0451942475862833 T T T 0.4350230019533171 0.2471016271863120 0.3050963707574932 T T T 0.4353946409610311 0.2466730546900623 0.5517010675182402 T T T 0.4349529388176504 0.2470989715485965 0.8052187908703312 T T T 0.3526504059870262 0.2766008821063973 0.2962155931749451 T T T 0.3518603431797989 0.2743014568130233 0.5453655949894612 T T T 0.3527172057360288 0.2768254583029733 0.7961527795065160 T T T 0.4975214369841893 0.2943211704349580 0.0802965609437211 T T T 0.5717609501732485 0.4001820822956052 0.0533626472219383 T T T 0.5528110429861230 0.4201274203648167 0.1754226750302765 T T T 0.5523885584013924 0.3125051899524879 0.1471393118012130 T T T 0.4282611112074831 0.3370138677085719 0.1622960770512707 T T T 0.3933353832537281 0.3983393411308386 0.0957897880038161 T T T 0.5500510686510379 0.4082350757911907 0.2439084816917428 T T T 0.6457692968833071 0.3595418695155438 0.0355813311009530 T T T 0.4863670166731220 0.3612802791823417 0.0215046174049540 T T T 0.6736400449443861 0.2958157645777225 0.0742293146476674 T T T 0.6271513687821475 0.2729236088713534 0.1303315095449681 T T T 0.4249370977429259 0.3264608958268062 0.2312696833615795 T T T 0.3309127682625327 0.3499275064982597 0.0678025856898667 T T T 0.5648475817682780 0.5055280674214609 0.0448198052649745 T T T 0.5017917274236228 0.6995152638771236 0.1749569436127857 T T T 0.4263760036567042 0.5952715346514017 0.1999759536736559 T T T 0.4479968188572931 0.5718511180835398 0.0768110105945919 T T T 0.4477665558304115 0.6815759311471410 0.1054752391803347 T T T 0.5691433964070559 0.6587105742591634 0.0914943385730136 T T T 0.6066538523430938 0.5978119840210067 0.1529443338253486 T T T 0.4514703503809614 0.5842798771424004 0.0084425351775939 T T T 0.3518374796329176 0.6359972120285792 0.2161717725221932 T T T 0.5141022445318261 0.6341147412725902 0.2308317667409509 T T T 0.5647158837264316 0.7469140047611127 0.2027436660905707 T T T 0.3246184279489179 0.6988053110805480 0.1762522596347794 T T T 0.3724788337103434 0.7212223290590124 0.1207524953185983 T T T 0.6488531216165960 0.7202707833902219 0.2057679281047584 T T T 0.5734485632836064 0.6697434767877929 0.0226219605137344 T T T 0.6698105024443094 0.6457523018798801 0.1803721805507184 T T T 0.4342408510509321 0.4879288633859670 0.2115359966004878 T T T 0.4979280419156856 0.2945386055520310 0.3328420596971347 T T T 0.4974664988605333 0.2942749002295758 0.5804163563277130 T T T 0.4979616742748766 0.2944046447375768 0.8330700911056625 T T T 0.5727946772972534 0.3987934199088010 0.3014343398988404 T T T 0.5718181244267125 0.4000296058037345 0.5531363981861666 T T T 0.5728109089059161 0.3987595848524373 0.8014220048146986 T T T 0.5562866686413579 0.4191231448793137 0.4259994538115240 T T T 0.5528551869234278 0.4200556019164222 0.6752388447612615 T T T 0.5565263775097190 0.4190028685560843 0.9260353154046121 T T T 0.5551825952683991 0.3146119243867484 0.3977161008891549 T T T 0.5526317421383090 0.3128147186705731 0.6472461499612809 T T T 0.5552694019319858 0.3146994685632776 0.8977738597772638 T T T 0.4292819204684979 0.3397781964177390 0.4112026431503309 T T T 0.4283163613688741 0.3370077565261764 0.6621766976597002 T T T 0.4293025054911357 0.3399475255821223 0.9112327678371109 T T T 0.3969456396879926 0.4021601018797313 0.3424691655626095 T T T 0.3935293701707443 0.3985808751085960 0.5954573703969981 T T T 0.3972140663616114 0.4022904767426033 0.8424115747952008 T T T 0.5524766378841237 0.4062407309351025 0.4943392267520330 T T T 0.5503783306109876 0.4079726754018546 0.7436951802908084 T T T 0.5526335256917803 0.4062590277785547 0.9943756849959168 T T T 0.6455922508790727 0.3565803755302642 0.2832169047388824 T T T 0.6457984952718826 0.3593500217510783 0.5354136189001495 T T T 0.6455585584677662 0.3564960790064221 0.7831755664385323 T T T 0.4858711109864088 0.3614565871846546 0.2719012673918799 T T T 0.4864209060680160 0.3609728460679294 0.5214483878536414 T T T 0.4863238239302655 0.3609463454993310 0.7717161677803225 T T T 0.6738072761724050 0.2939654338855358 0.3229562318569986 T T T 0.6737541419841492 0.2958424133747271 0.5742271608597502 T T T 0.6737859815012380 0.2939205550710306 0.8229428399935814 T T T 0.6287783444180715 0.2734282182884027 0.3803903012970829 T T T 0.6273661658050643 0.2731591167160725 0.6304513905956070 T T T 0.6288243124002220 0.2734880611319401 0.8804362140132481 T T T 0.4247331988273422 0.3283977172719209 0.4800798279618292 T T T 0.4251335006526104 0.3262318649728005 0.7311307773145715 T T T 0.4246277411198961 0.3287359855721868 0.9801273939466331 T T T 0.3337334462780699 0.3541218366449029 0.3152076940658274 T T T 0.3309600653201419 0.3501379567814201 0.5677049907175320 T T T 0.3338942869247444 0.3543877023630189 0.8150643225521955 T T T 0.5697908424079838 0.5060602939018903 0.2944169316122641 T T T 0.5648977384314365 0.5055956504375269 0.5448235835060665 T T T 0.5696088337266220 0.5059052514204342 0.7943974374939711 T T T 0.5005332361937874 0.6990381035321434 0.4223429315581866 T T T 0.5019542946292977 0.6993426189068449 0.6749738043358829 T T T 0.5005059641838582 0.6988583336724798 0.9224469742229356 T T T 0.4279615109559180 0.5937737207707485 0.4501872337856023 T T T 0.4263530388946324 0.5946731314720388 0.6996344924106852 T T T 0.4279694500806000 0.5935689098946791 0.9502444907046608 T T T 0.4462284753458228 0.5733661715292331 0.3259779208906295 T T T 0.4481321930631527 0.5717314207852103 0.5767404241814030 T T T 0.4464913929947934 0.5729693769985931 0.8261381212208945 T T T 0.4446837956840095 0.6797149380355969 0.3549464890753111 T T T 0.4480890607505660 0.6815108257040977 0.6055424652604866 T T T 0.4447946103741964 0.6795364367201902 0.8550525591121988 T T T 0.5704940355294258 0.6563000647158275 0.3411105002230700 T T T 0.5693063906532501 0.6586068438385808 0.5913945307318462 T T T 0.5705252308042070 0.6561624348492282 0.8411555670285998 T T T 0.6057284942527906 0.5965479039978340 0.4043374994357821 T T T 0.6067538428389049 0.5976547793980708 0.6528154740833493 T T T 0.6058283652029093 0.5964732112015870 0.9044264299734124 T T T 0.4497790361909099 0.5866813821989791 0.2576920406561436 T T T 0.4513631265857930 0.5844950737704228 0.5084244680413597 T T T 0.4498228293933531 0.5862751603375193 0.7578489366461003 T T T 0.3549589557748143 0.6352470078789416 0.4690661171466422 T T T 0.3518410077287619 0.6354207590139993 0.7159561292535959 T T T 0.3550573260724350 0.6351420877836681 0.9692176316800057 T T T 0.5140399268411067 0.6335677398716760 0.4811635605569562 T T T 0.5139966390299446 0.6339642233106374 0.7309185104107585 T T T 0.5142647846728606 0.6331934179640789 0.9811831392750712 T T T 0.5627701432000223 0.7472994316414842 0.4500545149409209 T T T 0.5649041441475363 0.7467105772661734 0.7027355741980269 T T T 0.5627427709725421 0.7472429542405211 0.9499669584392065 T T T 0.3262735954719765 0.6985272120176325 0.4302982355286992 T T T 0.3248699641279229 0.6985750296740373 0.6763113351039668 T T T 0.3264794455300705 0.6984435888213809 0.9304496157983614 T T T 0.3707607010938001 0.7200272590465034 0.3728458531762461 T T T 0.3728709664215349 0.7211782000035042 0.6209166339940574 T T T 0.3709762120146923 0.7199163156879569 0.8730120527525481 T T T 0.6467038623747002 0.7204300508936562 0.4554432251993490 T T T 0.6490568309471576 0.7200589838606554 0.7057341541566211 T T T 0.6466805261028628 0.7204723502086795 0.9553399643988660 T T T 0.5745728086076102 0.6683833320442711 0.2724092707030592 T T T 0.5734059298864027 0.6698716650961547 0.5225897493573924 T T T 0.5745695617272155 0.6682227047248165 0.7724716050482844 T T T 0.6680947111072296 0.6450500697329021 0.4321832552689236 T T T 0.6699462713724607 0.6455304722875744 0.6802437497047473 T T T 0.6681343238529401 0.6451151520834199 0.9321272043891139 T T T 0.4318187478138300 0.4867735680401367 0.4597949109240817 T T T 0.4339664621249323 0.4876561979220048 0.7115722037169517 T T T 0.4316253075157334 0.4866267457114243 0.9599159900123607 T T T 0.5815541649491804 0.5693078386757906 0.2157739000828032 T T T 0.6160146469874577 0.5332329734327509 0.2445017027330007 T T T 0.5989720963235864 0.5171149683367675 0.1979662878500674 T T T 0.5813319438302059 0.5691649618904259 0.7157335353993860 T T T 0.6157654838834052 0.5330912123265855 0.7445271941865922 T T T 0.5988553379564802 0.5170130032115099 0.6979689455847300 T T T 0.4287574597801091 0.4676493014305664 0.2796779319111815 T T T 0.4285155531580038 0.4675478134474748 0.7797544438928757 T T T 0.5771417615598069 0.5691835306780408 0.4652138512341075 T T T 0.6107461024386243 0.5366138791532035 0.4973083278569710 T T T 0.5984954641405559 0.5166758902724919 0.4509284906755056 T T T 0.4248346683582925 0.4653787077767949 0.5276123498924148 T T T 0.6107676196279195 0.5361887362290932 0.9971787318271091 T T T 0.5983800421842526 0.5163483126956823 0.9508063422037988 T T T 0.5771898294323482 0.5688272919007618 0.9651914307336037 T T T 0.4247823618117819 0.4653265486848203 0.0277869989770554 T T T 0.4204549822505076 0.4982869527064975 0.1306853676342975 T T T 0.5783311593061067 0.4962431827103077 0.1220813717915569 T T T 0.4206820221420802 0.4977064473520071 0.3787022587315896 T T T 0.4204456443835194 0.4982377761069686 0.6307152306671194 T T T 0.4204561073634452 0.4975924472682697 0.8788459188544337 T T T 0.5806970519785840 0.4972590271098162 0.3735998162653004 T T T 0.5785393240900614 0.4962599531006460 0.6221051941138717 T T T 0.5805796470285106 0.4971646900754700 0.8735286013971552 T T T 0.4948622187315730 0.4838284042531631 0.0403822270548123 T T T 0.5044627441884340 0.5099625329934478 0.2149851545319325 T T T 0.4992809748364272 0.4854471318339809 0.2910516383621153 T T T 0.4948864742361439 0.4839545345820329 0.5403489164935292 T T T 0.4990842708562714 0.4853468084453739 0.7910768429662602 T T T 0.5016482695439477 0.5093847125085375 0.4644857359150530 T T T 0.5042285449392508 0.5096954115965074 0.7149753667515830 T T T 0.5015191923331962 0.5091400112928485 0.9644962952343054 T T T Optimized geometry of initial complex with AsPh3 ligands. PBE-D3-calculated total energy: -2241.66019211 eV 1.00000000000000 28.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 30.1591999999999985 0.0000000000000000 0.0000000000000000 0.0000000000000000 35.8078738199999975 As C Cu H I N 8 169 8 150 8 10 Selective dynamics Direct 0.4976830287270055 0.3905922491353543 0.1108781663439395 T T T 0.5034256417372381 0.6024811246576168 0.1402491049146829 T T T 0.4985679077395517 0.3913628241634429 0.3613158700391388 T T T 0.4973193248633370 0.3907232336715349 0.6106688108435894 T T T 0.4997410435075837 0.3916135750537265 0.8612392985940258 T T T 0.4999082680609713 0.6003603708133918 0.3899357000759677 T T T 0.5013195478423540 0.6033996797675626 0.6404827096628748 T T T 0.5018942286948010 0.6023244109049889 0.8912131823676515 T T T 0.4919678149438735 0.3787178393119852 0.1645656843363918 T T T 0.4598189940891832 0.4780463025909689 0.0162113680849179 T T T 0.5567749715703609 0.3577069135563661 0.1001683969560616 T T T 0.4485390295980010 0.3508769852482279 0.0901152214475938 T T T 0.4582125654532624 0.3075844923700748 0.0781670488873085 T T T 0.5852162177333872 0.3730652070193327 0.0707596504475376 T T T 0.5275675354242754 0.3969125371480067 0.1874376417303636 T T T 0.5714311326777772 0.3207624866508841 0.1209383328338039 T T T 0.4543489006920701 0.3546251910601264 0.1803436031375210 T T T 0.4024600922883835 0.3683934612527934 0.0860237259019407 T T T 0.5258892539870699 0.3901923834439193 0.2259089698862327 T T T 0.6275140852305648 0.3511006302855381 0.0614977993488799 T T T 0.4884923245395118 0.3659979365893522 0.2418161560194716 T T T 0.4218602007584517 0.2819956718620275 0.0622616308996463 T T T 0.6418391929592444 0.3139837150666092 0.0819854087023849 T T T 0.6139223802619309 0.2989969301838666 0.1117963320225945 T T T 0.3758059100495236 0.2993013416638652 0.0585074321159523 T T T 0.4526581886106231 0.3484390773587435 0.2190629922462357 T T T 0.3661343293479714 0.3425016182631166 0.0704967203131231 T T T 0.5359825347009973 0.5028030351250734 0.0257499780887214 T T T 0.5094730414352028 0.6138905499049974 0.0864426182399246 T T T 0.5390056964305742 0.5165185590508669 0.2378237897277609 T T T 0.4439086631296495 0.6350954371759943 0.1502705818398112 T T T 0.5519436392857709 0.6436748715326754 0.1602650502376996 T T T 0.5403454540979882 0.6855637857875914 0.1744905409903416 T T T 0.4156392165049703 0.6198273890320801 0.1798057008531958 T T T 0.4742913678275799 0.5951729969465439 0.0635522987172400 T T T 0.4290972757689658 0.6718922890621448 0.1293772958409918 T T T 0.5460158382649287 0.6393964338832080 0.0706844753891387 T T T 0.5993670669188407 0.6287664245902431 0.1617849526216528 T T T 0.4751100471975209 0.6028483139935970 0.0251670713969918 T T T 0.3734173426320454 0.6418176331576049 0.1892230341710723 T T T 0.5113253211868568 0.6285390736328677 0.0093519778791983 T T T 0.5757661507629951 0.7122003918403286 0.1904171658512980 T T T 0.3589592061511190 0.6788578572392087 0.1686798988731120 T T T 0.3866381790685702 0.6936447044163880 0.1386388607203392 T T T 0.6229374388169706 0.6972570673070634 0.1920024765947915 T T T 0.5468996086909270 0.6465797201911420 0.0320542393261411 T T T 0.6347077543879159 0.6556131953095143 0.1775268700333214 T T T 0.4624047743409335 0.4906815479828091 0.2287647791475538 T T T 0.4938016039514682 0.3803227705299449 0.4151864147071012 T T T 0.4916221219840375 0.3789702792297107 0.6643064619733987 T T T 0.4940314447410166 0.3805473186438978 0.9150288620274979 T T T 0.4592172634614596 0.4788516186083135 0.2661274645346581 T T T 0.4581194246593353 0.4783919943838179 0.5159596862365735 T T T 0.4620776547505145 0.4796006019809596 0.7664412206271246 T T T 0.5575342030656787 0.3582536518298811 0.3503791061725712 T T T 0.5565958789083028 0.3581623319977371 0.6001068347817629 T T T 0.5585699163509980 0.3583549590937878 0.8506149630460688 T T T 0.4493193384211390 0.3509790246180384 0.3412441106537608 T T T 0.4482944448712791 0.3507472433813925 0.5900267486238649 T T T 0.4506810991212934 0.3513561646619543 0.8408119735721311 T T T 0.4588773303029641 0.3068980862325751 0.3314022339747651 T T T 0.4579960259890458 0.3074049944532167 0.5781949535229454 T T T 0.4599949170707781 0.3071866783694647 0.8311843643759957 T T T 0.5843962689148253 0.3719038416268515 0.3195248313670157 T T T 0.5849784779167227 0.3736845714287215 0.5707286778115096 T T T 0.5854421499801179 0.3717070196348428 0.8196740145198336 T T T 0.5306519465106074 0.3974810151147719 0.4373820530804694 T T T 0.5272230095387374 0.3972793484113046 0.6870860281186586 T T T 0.5303088445886457 0.3981475800057924 0.9375242865624757 T T T 0.5731102266986519 0.3222510943321552 0.3718935628981873 T T T 0.5714320687715135 0.3213669945213362 0.6209640671356981 T T T 0.5739104806085070 0.3224412409979800 0.8723064421110558 T T T 0.4556555228201516 0.3576742842268779 0.4316628588744832 T T T 0.4542562450398839 0.3545464170623974 0.6800455618788983 T T T 0.4559630319079421 0.3575143187366278 0.9312070204006583 T T T 0.4036853906955853 0.3686711800884745 0.3350586490405845 T T T 0.4021523538819093 0.3681250811362452 0.5859281517156800 T T T 0.4051041850349665 0.3691653068564986 0.8346166508116867 T T T 0.5296505043618042 0.3911471936292144 0.4759400754608347 T T T 0.5256850277636098 0.3904629685279165 0.7255499472234556 T T T 0.5288933697636319 0.3918284376609723 0.9760623048193766 T T T 0.6258533437319628 0.3490426456840487 0.3094802833363822 T T T 0.6275131894348851 0.3520467677683476 0.5615950384134928 T T T 0.6268369124873625 0.3486526840591044 0.8097878632217441 T T T 0.4917558080663945 0.3682897136768395 0.4925096705615211 T T T 0.4884296143277840 0.3661060875089159 0.7414536158809091 T T T 0.4909882097796327 0.3687417235964823 0.9923840196058816 T T T 0.4229783363572210 0.2807526856624266 0.3154698161303909 T T T 0.4217200715339962 0.2816413388873759 0.5624012389051404 T T T 0.4240383438355159 0.2811441377468649 0.8152796981960636 T T T 0.6411097902569245 0.3128693664665509 0.3307415326033554 T T T 0.6419785294002337 0.3150026439018879 0.5821246735932954 T T T 0.6418327555731536 0.3125195118542908 0.8311785697778089 T T T 0.6149395954773085 0.2997659146496248 0.3621160134332248 T T T 0.6140980900251286 0.2998677628167696 0.6119037470856380 T T T 0.6156019437504154 0.2997063300658708 0.8626028711559695 T T T 0.3774683389926971 0.2983848233221645 0.3094507585799626 T T T 0.3756673404627465 0.2988884560620071 0.5585241167746302 T T T 0.3786099840043841 0.2988945581191929 0.8091731260650855 T T T 0.4546659809476746 0.3517601066785946 0.4704224417710649 T T T 0.4526911532203540 0.3483009091129962 0.7187548879225077 T T T 0.4544070855521855 0.3518169778890580 0.9699896645006748 T T T 0.3678293467210151 0.3423095646976404 0.3193697044741503 T T T 0.3659237773443179 0.3421208112072203 0.5704098000326127 T T T 0.3691442633366545 0.3428696533996641 0.8189942762051088 T T T 0.5354357358930516 0.5036419028654161 0.2751556950122819 T T T 0.5355466081739884 0.5002290136692862 0.5239399830652807 T T T 0.5388623311920250 0.5032946094687947 0.7745838152201919 T T T 0.5034185877630335 0.6122861109071894 0.3359713423316747 T T T 0.5036571548746028 0.6165465382796240 0.5867397707621571 T T T 0.5076893642534663 0.6141260869911092 0.8374649004251770 T T T 0.5389305519578308 0.5125945805110840 0.4864713799107881 T T T 0.5417636056768778 0.5163873273432428 0.7372239520592827 T T T 0.5399100203907756 0.5157280163574387 0.9884587747580798 T T T 0.4408680939764010 0.6326462309985483 0.4020199913948400 T T T 0.4424569272689921 0.6357582581152007 0.6530100399828416 T T T 0.4420110878555217 0.6338824828445978 0.9023055345407079 T T T 0.5484579476640445 0.6424922042215063 0.4082351732018714 T T T 0.5509031765311130 0.6444873802800897 0.6588673714637564 T T T 0.5496077103158455 0.6446147372658854 0.9108576254141862 T T T 0.5370299835237772 0.6845951950582017 0.4220566050015216 T T T 0.5405752324948502 0.6858259562288425 0.6747609009917807 T T T 0.5375778753695499 0.6868396364788720 0.9242047107133047 T T T 0.4142462598557461 0.6176994169885159 0.4325654424962959 T T T 0.4148514402621861 0.6195128143192440 0.6825333717104111 T T T 0.4150871163842895 0.6186990538620513 0.9326319517051008 T T T 0.4670300404060776 0.5943993833990152 0.3137278753099147 T T T 0.4744970454041516 0.5907816947163399 0.5635402675370178 T T T 0.4722812522308271 0.5962883189036015 0.8142853809246495 T T T 0.4255584143403059 0.6698478268748705 0.3819135285938270 T T T 0.4272960494298632 0.6731641915846430 0.6330809560577455 T T T 0.4263708283639585 0.6706827048635950 0.8818446266462714 T T T 0.5399580930368875 0.6372548923562235 0.3195902156362956 T T T 0.5303299002751057 0.6515326909559881 0.5717211774049460 T T T 0.5452879977743936 0.6386101260339840 0.8220467338872210 T T T 0.5963165332840707 0.6286343325020521 0.4076283269793330 T T T 0.5983420779642920 0.6296171252364809 0.6575409743740894 T T T 0.5971771243378872 0.6301726978081734 0.9127937761609617 T T T 0.4669199063367209 0.6021878077415328 0.2753602845940610 T T T 0.4716099874581064 0.6004349788636586 0.5255263255006682 T T T 0.4741754964556705 0.6036747693961475 0.7758714581871349 T T T 0.3730787583336170 0.6403937688953699 0.4436077358784430 T T T 0.3725447577922336 0.6409715313305333 0.6926332701429145 T T T 0.3733269057534591 0.6407660964059375 0.9431751497837760 T T T 0.5032548483581030 0.6272585045108231 0.2589452106253783 T T T 0.4977726502124936 0.6355696385549693 0.5104598756970349 T T T 0.5115854314376096 0.6281725831272998 0.7603806024034854 T T T 0.5730956210798333 0.7124789267817500 0.4354318699936442 T T T 0.5772634482808959 0.7116812850722631 0.6898773424532358 T T T 0.5726877061146535 0.7141243718937370 0.9397784943684966 T T T 0.3581213320111961 0.6777900245332653 0.4237544143471551 T T T 0.3575744537126429 0.6784060708130775 0.6728920874012836 T T T 0.3581223842688963 0.6778825095798898 0.9230318744997360 T T T 0.3842297715641985 0.6923383167948560 0.3927974292207665 T T T 0.3848059598549368 0.6943539940538971 0.6430464355222639 T T T 0.3844223598266189 0.6925691099880608 0.8922312427567087 T T T 0.6207172731667535 0.6986393322946991 0.4347291071468266 T T T 0.6243774844287332 0.6965149614765913 0.6890623791364621 T T T 0.6199909656427803 0.6995260346158707 0.9419588255976169 T T T 0.5399333075023192 0.6445460798208733 0.2809892289578063 T T T 0.5271871926136857 0.6610430302103701 0.5335380689427274 T T T 0.5472376508623066 0.6454315545553001 0.7834605398544527 T T T 0.6323123304746817 0.6567747066115567 0.4206250972394863 T T T 0.6348962793214638 0.6556082764677295 0.6725849548353173 T T T 0.6322067509718059 0.6576551956344777 0.9282179219387044 T T T 0.4609786422251926 0.4899541341971087 0.4784932898746012 T T T 0.4646168141615697 0.4916390032185813 0.7291048190837940 T T T 0.4633406713804946 0.4900619981940461 0.9789105040680007 T T T 0.5833434699632627 0.5382508964865275 0.2239321167325053 T T T 0.5860504359624515 0.5375970513209782 0.7226291849104111 T T T 0.5840112873579099 0.5320757673766591 0.4718004281242271 T T T 0.5842721662450786 0.5375863498525986 0.9747983059823883 T T T 0.6482486632740186 0.6257585523513075 0.5165341232548661 T T T 0.7288984514105914 0.6296775800387002 0.5234705235375083 T T T 0.7265682345894471 0.6040121506652310 0.5561222620553999 T T T 0.6453855613609687 0.6005875944249707 0.5492736051036826 T T T 0.7704439962515691 0.5912790817243391 0.5776137006865799 T T T 0.4952084755569164 0.4661124070312662 0.0942843460090643 T T T 0.5039905953198622 0.5270338408146980 0.1593713190283780 T T T 0.4951645899211627 0.4667709424630029 0.3439879186495487 T T T 0.4950477569087763 0.4660536730588681 0.5936325628263255 T T T 0.4981326889392144 0.4670397038081061 0.8438759861920210 T T T 0.5022885818708011 0.5247536272903605 0.4084429393203945 T T T 0.5041739313198504 0.5279791539475021 0.6592663945854357 T T T 0.5049395957770343 0.5270171627899725 0.9100229545727870 T T T 0.4296605625785946 0.2484105438986915 0.0527146343338335 T T T 0.3475224322900859 0.2793013632963056 0.0460613446978773 T T T 0.4308492947584671 0.2465968242695459 0.3074803108271830 T T T 0.4295548847047526 0.2480227150427404 0.5529284297065162 T T T 0.4317226190324628 0.2469158742588010 0.8074607169613349 T T T 0.3496161794061057 0.2779916218691714 0.2968329223879961 T T T 0.3473977347873589 0.2787260127000533 0.5462020212428832 T T T 0.3507089007220266 0.2784956698534884 0.7966211035620164 T T T 0.4940733379779076 0.2938301142950176 0.0808907379092279 T T T 0.5744971965925805 0.4028118453600595 0.0555254548421814 T T T 0.5563874002243731 0.4164230795871230 0.1751129015612171 T T T 0.5499224950444891 0.3091428489882130 0.1443931936527671 T T T 0.4265115155401709 0.3405639842883162 0.1626050769739084 T T T 0.3951086654631832 0.4023713103881113 0.0950312224125458 T T T 0.5539072942157023 0.4040988094861328 0.2435435238264504 T T T 0.6494784432662635 0.3632175187640916 0.0385034167914421 T T T 0.4899021151456382 0.3638684945522333 0.0224975530750434 T T T 0.6750159211335361 0.2969322322589089 0.0749622797206256 T T T 0.6252695237187536 0.2702799256457784 0.1280737251048432 T T T 0.4234330194970322 0.3296913031492034 0.2315623169153559 T T T 0.3303294321616916 0.3563246566965755 0.0675228814454536 T T T 0.5654710226525135 0.5082573885615334 0.0451640480867302 T T T 0.5035220861533606 0.6972849427970602 0.1735652249716196 T T T 0.4265579631301358 0.5901742082555407 0.1951080831599015 T T T 0.4463561346122913 0.5744505096415214 0.0757415741829534 T T T 0.4505781718234129 0.6834572526395258 0.1058768012320192 T T T 0.5736028096736896 0.6539217553574054 0.0883740171244592 T T T 0.6086539683968830 0.5960704023002407 0.1507854308197065 T T T 0.4474435660377626 0.5884004997858739 0.0075550460764063 T T T 0.3517111268710946 0.6298546135399373 0.2124302319406474 T T T 0.5030485699358462 0.6334757824652628 0.2289881166188651 T T T 0.5662618874920627 0.7446257009652942 0.2017182630391536 T T T 0.3259916317499637 0.6960599512276727 0.1759697865006564 T T T 0.3752849046596003 0.7223867823819264 0.1224128308269294 T T T 0.6505043059529282 0.7179733546786223 0.2046315430845917 T T T 0.5753285813307872 0.6664532392179577 0.0196233636449051 T T T 0.6715016433989074 0.6437882674377342 0.1787369893270714 T T T 0.4328804124107597 0.4846672625394250 0.2094730040983709 T T T 0.4944365219055536 0.2929778061217582 0.3355748018640100 T T T 0.4938826348190281 0.2937137756459253 0.5808646807627889 T T T 0.4954155780033569 0.2930878787342666 0.8356117392873099 T T T 0.5729928774908721 0.4008657706294980 0.3035468959659729 T T T 0.5740487472726723 0.4033882356803088 0.5555335752482238 T T T 0.5741232679284994 0.4006076877518635 0.8035799695347416 T T T 0.5599676711560083 0.4158788133823620 0.4245377864585074 T T T 0.5558067715370872 0.4170639919476377 0.6747289422800701 T T T 0.5595267704303790 0.4168961020915815 0.9249005722554147 T T T 0.5529012759899581 0.3120163910415359 0.3964802533178826 T T T 0.5499305245812763 0.3096797017079786 0.6443940115020727 T T T 0.5536757287297527 0.3124601513158501 0.8969561427268447 T T T 0.4269532384725064 0.3442928580710300 0.4143957721126339 T T T 0.4265389971201664 0.3402525839101584 0.6623458403180119 T T T 0.4276494032098422 0.3438540667843450 0.9137254771272223 T T T 0.3963405190755496 0.4031630135659608 0.3424840335877366 T T T 0.3946643329024138 0.4020727192277285 0.5949008321873619 T T T 0.3978423337386334 0.4036875702540596 0.8419581651084064 T T T 0.5586303852872254 0.4041649142466334 0.4930731298286275 T T T 0.5535672810763691 0.4045833243352543 0.7431925639876374 T T T 0.5574770526899743 0.4051964470722758 0.9934187951456894 T T T 0.6463802445589731 0.3596435341299442 0.2851774729712860 T T T 0.6494900904733578 0.3643199816154212 0.5386598028914159 T T T 0.6474505789303409 0.3590710310967717 0.7854649821879863 T T T 0.4871137627977982 0.3607599883985608 0.2718947579425222 T T T 0.4910501019073943 0.3632856038906947 0.5226096632671715 T T T 0.4871561893914947 0.3608962985600649 0.7715407703551787 T T T 0.6736053106248093 0.2951241606209262 0.3230768576777091 T T T 0.6753117580760126 0.2981830554501714 0.5751855947755071 T T T 0.6742651120054641 0.2946160656989097 0.8235848220609200 T T T 0.6270534745755122 0.2718727144898875 0.3790820025998486 T T T 0.6256953621895209 0.2712837803011721 0.6282524540404691 T T T 0.6275730109026270 0.2718060917492244 0.8796030748820756 T T T 0.4250729197378267 0.3340405761099325 0.4835057764581699 T T T 0.4236639193376098 0.3293551807299973 0.7313235479952047 T T T 0.4247934405607356 0.3339273605014611 0.9828336359334098 T T T 0.3324329418327475 0.3563180922267278 0.3146340260893455 T T T 0.3300360306537107 0.3557623635793306 0.5674702709954214 T T T 0.3337785697559694 0.3569517671648216 0.8142203920643271 T T T 0.5651876363514614 0.5089935642057423 0.2943461967466137 T T T 0.5658572155541923 0.5046477936883204 0.5427633014121527 T T T 0.5690333978723060 0.5083181814103568 0.7934342808663660 T T T 0.4999773869883007 0.6958138711775030 0.4225173336288993 T T T 0.5038664690417465 0.6977844867961713 0.6758747753578676 T T T 0.5007048771748642 0.6984077091191355 0.9229300543610188 T T T 0.4255054724279928 0.5878605895018226 0.4474064488444318 T T T 0.4261127342220684 0.5894745683277931 0.6971066610363554 T T T 0.4266173923078704 0.5890384137028507 0.9476154102877400 T T T 0.4390623726720883 0.5741841576745382 0.3263968955849177 T T T 0.4539202578474657 0.5634176630584141 0.5753808146961223 T T T 0.4433732110495580 0.5765453201555260 0.8262420237558794 T T T 0.4458162879957195 0.6812031917357892 0.3576863487891020 T T T 0.4482899766373196 0.6855038526692248 0.6095754521624299 T T T 0.4467105202336680 0.6821170500959683 0.8576707842483723 T T T 0.5683403953433982 0.6513679233051137 0.3367368665933433 T T T 0.5532992155862718 0.6715418972962917 0.5896325917249379 T T T 0.5728716756838312 0.6526645269847338 0.8400159668413648 T T T 0.6053972830531429 0.5957533785356018 0.3969251180704290 T T T 0.6067915808155713 0.5975008451160276 0.6450064327659663 T T T 0.6067255797212353 0.5972427387048308 0.9024575123151873 T T T 0.4383118612206885 0.5885449208792639 0.2582048330031344 T T T 0.4484476842645481 0.5804631145731252 0.5077713809197792 T T T 0.4463050360293746 0.5900763156528718 0.7579591495492152 T T T 0.3526461607752540 0.6287989258628928 0.4676352205126220 T T T 0.3510778721087338 0.6281768966848812 0.7156356016021947 T T T 0.3525959626522181 0.6289205523892434 0.9669641107912087 T T T 0.4950262526695600 0.6432923376644316 0.4808303725565067 T T T 0.5129708626860635 0.6339821458102314 0.7303875984074626 T T T 0.5118759331615077 0.6345767938589340 0.9793687380992147 T T T 0.5637881308375052 0.7451149608198004 0.4464325213831173 T T T 0.5688049400948587 0.7436045885828335 0.7026702741167399 T T T 0.5629129265633251 0.7468048534982861 0.9504007536303418 T T T 0.3259003201924037 0.6954826603493941 0.4322495939942807 T T T 0.3242970349522818 0.6949255108091758 0.6804331099405193 T T T 0.3254669762042298 0.6951302922135344 0.9310727555072899 T T T 0.3723335103152600 0.7212836531047195 0.3770383881295903 T T T 0.3728394734017494 0.7232558774715625 0.6273180768660228 T T T 0.3722704665679938 0.7211796874006549 0.8761559453261339 T T T 0.6488873464662097 0.7199923880933614 0.4455563745868121 T T T 0.6527914853426015 0.7164966856612965 0.7014344568816072 T T T 0.6472888879985289 0.7207799108332809 0.9542913895152123 T T T 0.5683492779485955 0.6639926092409153 0.2680830392501404 T T T 0.5476301615383672 0.6885309712982454 0.5217853501322230 T T T 0.5764366542444508 0.6645677865801553 0.7713261249352379 T T T 0.6693725888912287 0.6457550818333494 0.4206006033078137 T T T 0.6716613728640115 0.6436566189152222 0.6716166412638968 T T T 0.6690908651391808 0.6461006654164358 0.9297363202092357 T T T 0.4307680750993323 0.4850905147620035 0.4596505571488296 T T T 0.4345431342684469 0.4861696470546530 0.7102301677175120 T T T 0.4339902925128374 0.4842019202386792 0.9594479037922057 T T T 0.5751533342554578 0.5717664993148899 0.2137361810708695 T T T 0.6101168379185180 0.5408398840133429 0.2461721655906693 T T T 0.5982254944450666 0.5198019637388829 0.2001074628653334 T T T 0.5781488913375520 0.5711971731065775 0.7124487609923988 T T T 0.6134161220308914 0.5398338036946955 0.7444205835215061 T T T 0.6000398277731793 0.5189036755222810 0.6986187620966987 T T T 0.4268710164411008 0.4639734517633589 0.2774911303390848 T T T 0.4297215403933821 0.4651948998629715 0.7782062533109262 T T T 0.5771978413410440 0.5650443854750988 0.4598374909329603 T T T 0.6108284752160865 0.5352080404682809 0.4939638473614265 T T T 0.5983125754031707 0.5116437932195943 0.4489323640178103 T T T 0.4253201971606283 0.4649558846810457 0.5278160782863143 T T T 0.6106247208788241 0.5406800040682830 0.9972872917132920 T T T 0.5996850262349759 0.5188959547040680 0.9513169954915472 T T T 0.5759868753246811 0.5708954909436685 0.9641992123340519 T T T 0.4273492305189299 0.4631392142821912 0.0273532534374787 T T T 0.7633624877771258 0.6416081272683071 0.5131287373918425 T T T 0.6109775356223111 0.5888268708133552 0.5598925568773946 T T T 0.7740423805453353 0.5549611547257580 0.5783691710492501 T T T 0.8027948089925377 0.6055531854239700 0.5652195477761351 T T T 0.7674189936907680 0.6024569229456870 0.6067314114637790 T T T 0.6163368348201703 0.6340816853225016 0.5004081877510768 T T T 0.4200559364545960 0.4981954290680882 0.1290486738206136 T T T 0.5794938119200670 0.4951260946117447 0.1227955037239985 T T T 0.4184441401224905 0.4964004503425160 0.3785750241213535 T T T 0.4201978784255429 0.4972978559570519 0.6298434988899865 T T T 0.4217625870851785 0.4980012129079149 0.8783655945593516 T T T 0.5794572622290204 0.4956625119741930 0.3713871325677332 T T T 0.5786657196529535 0.4966181241487209 0.6210979932070418 T T T 0.5811534925127497 0.4968743597703199 0.8728799602703349 T T T 0.4964836160386440 0.4841190596845719 0.0402896583624886 T T T 0.5018861188888565 0.5097255839087161 0.2139143609247542 T T T 0.4961085158502951 0.4849592744368985 0.2899756690952164 T T T 0.4956593411797722 0.4833607578349733 0.5393837804760238 T T T 0.4994983720154561 0.4851574460541233 0.7898545462740324 T T T 0.5009629805827981 0.5073672559070773 0.4630629398437335 T T T 0.5039749041285566 0.5103004159704713 0.7138043836709167 T T T 0.5029537902312154 0.5091105731770497 0.9643393161224689 T T T 0.6902132971543973 0.6405785653971071 0.5035060491722115 T T T 0.6841866887555071 0.5896177458717274 0.5690672872926141 T T T Optimized geometry of TS with AsPh3 ligands. PBE-D3-calculated total energy: -2240.67743689 eV 1.00000000000000 28.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 30.1591999999999985 0.0000000000000000 0.0000000000000000 0.0000000000000000 35.8078738199999975 As C Cu H I N 8 169 8 150 8 10 Selective dynamics Direct 0.4973683143139770 0.3906959691866794 0.1111283584799750 T T T 0.5024911889311406 0.5997784593434338 0.1392239858498119 T T T 0.5021355914081729 0.3883239053083904 0.3592432311883124 T T T 0.5049667759929904 0.3926273476721774 0.6137237499836512 T T T 0.4994957668326254 0.3927187006529406 0.8630887925434005 T T T 0.5001200501038351 0.5974852404875989 0.3906363630510945 T T T 0.5033807945394656 0.6088622183948883 0.6437566805430815 T T T 0.5011851865904028 0.6015131725205842 0.8916143293702342 T T T 0.4935962759945283 0.3784359578360528 0.1648429853708126 T T T 0.4607133754536012 0.4770562266154080 0.0168470944471721 T T T 0.5562109397924391 0.3577938398067212 0.0995822630868230 T T T 0.4475362253897673 0.3511507246064011 0.0910023887333404 T T T 0.4564462948036549 0.3074680288769693 0.0797079489776208 T T T 0.5855719979727396 0.3746764197469439 0.0713581717318743 T T T 0.5318907454021435 0.3935444510372284 0.1866135371064276 T T T 0.5698604321066364 0.3194496905165587 0.1189189551053599 T T T 0.4552953079146627 0.3563465364936566 0.1816195203920825 T T T 0.4018705783692285 0.3693569942417777 0.0863106427181613 T T T 0.5322846381158085 0.3855576941897995 0.2249467094988491 T T T 0.6278178941687013 0.3527861569550026 0.0617787187568148 T T T 0.4942783407407726 0.3631632795226134 0.2417856645306291 T T T 0.4198854996801851 0.2822119043276750 0.0637740473735126 T T T 0.6410636208951080 0.3142338379640985 0.0807618962954981 T T T 0.6122502218929062 0.2977352397708455 0.1094786771860215 T T T 0.3742896217977953 0.3003002461625310 0.0593073733900402 T T T 0.4556934085754653 0.3488474301923409 0.2201958575267956 T T T 0.3653194583408397 0.3438494407843827 0.0706634477641693 T T T 0.5357209720720616 0.5046068332271206 0.0266189664035637 T T T 0.5058285380083104 0.6114554450577873 0.0852791790219826 T T T 0.5379515148177503 0.5148153337202022 0.2353856648674360 T T T 0.4438260796226870 0.6330497184157419 0.1506582564062686 T T T 0.5520098013324609 0.6406310447284964 0.1582033010005816 T T T 0.5412203458471198 0.6820104869909637 0.1738429239118811 T T T 0.4148938559565450 0.6170641734729747 0.1794996663412445 T T T 0.4679702676161410 0.5949766054500857 0.0638001011624303 T T T 0.4301122121197689 0.6710416231828370 0.1308378656019140 T T T 0.5428571045041628 0.6351048307281631 0.0682021056382888 T T T 0.5995270839096102 0.6258879006454601 0.1577517481227405 T T T 0.4666425933315416 0.6030873504369162 0.0255022735365623 T T T 0.3728693825077420 0.6393613042159630 0.1890736003764083 T T T 0.5033090393226111 0.6270053811084432 0.0084155484737172 T T T 0.5775293502959672 0.7082375958435057 0.1890601029390205 T T T 0.3594093410748949 0.6774178229218123 0.1694738116172158 T T T 0.3879365354111290 0.6931436544438720 0.1402734175657889 T T T 0.6247955309407861 0.6934260574594692 0.1886375238113217 T T T 0.5415531354337129 0.6426833049527875 0.0296663152160146 T T T 0.6357270520247083 0.6522747241074325 0.1728276838509959 T T T 0.4628765252441138 0.4854820475258693 0.2263156913071985 T T T 0.4994939337781927 0.3676796357490473 0.4113909684828504 T T T 0.4961059247868095 0.3786828498325122 0.6669830145692031 T T T 0.4948561767245572 0.3810985999744275 0.9168995441194373 T T T 0.4605284580442766 0.4729885725999268 0.2635941785193863 T T T 0.4616822680029400 0.4464198918768215 0.4996812070745887 T T T 0.4642682065141465 0.4805743370079018 0.7685707066614110 T T T 0.5608227146087416 0.3575813733435377 0.3435829929582492 T T T 0.5612862063231459 0.3559565008189378 0.6022801107813872 T T T 0.5581737168438006 0.3594596851552678 0.8517476149735839 T T T 0.4521260829926173 0.3500326765491064 0.3374989400999253 T T T 0.4539971949863773 0.3573559179017272 0.5904113567542626 T T T 0.4497692670489571 0.3529986458896131 0.8428066852526372 T T T 0.4591396039663641 0.3054882040772193 0.3278766183952017 T T T 0.4602036687143113 0.3122713529544685 0.5825284229394230 T T T 0.4586144223593550 0.3085830807872872 0.8335996979514217 T T T 0.5887257232073160 0.3783389735757396 0.3162980290075211 T T T 0.5840346802007290 0.3620835751073163 0.5678157451018411 T T T 0.5860667851629545 0.3745657586282448 0.8219506355442973 T T T 0.5406140258232048 0.3723481919615014 0.4333905876311248 T T T 0.5304461204923676 0.3954096848375858 0.6917893083689343 T T T 0.5326337946782543 0.3962407739989234 0.9392131714133947 T T T 0.5755020484757211 0.3168466011437864 0.3585243413503594 T T T 0.5792618013155493 0.3247361992728330 0.6275290205776931 T T T 0.5727834527119678 0.3222155504185654 0.8721599322984047 T T T 0.4585396806823471 0.3481706048273821 0.4266211467479912 T T T 0.4562134563515853 0.3561515383396520 0.6808048188380604 T T T 0.4554943322552290 0.3602825037311047 0.9333529466049680 T T T 0.4075900304917922 0.3698585145949969 0.3313431715287194 T T T 0.4107557249339089 0.3782898471903788 0.5816722278563280 T T T 0.4046335409878813 0.3713687178813796 0.8357650964577247 T T T 0.5410609841425885 0.3562342763977643 0.4698924470089639 T T T 0.5252171586820810 0.3889334244739006 0.7300789230530275 T T T 0.5311852547739909 0.3898134857476984 0.9777491023452013 T T T 0.6304972061245521 0.3581812356059823 0.3033487595400816 T T T 0.6240982973878653 0.3368115782439832 0.5585021207262530 T T T 0.6277711262292779 0.3520761047022294 0.8119225796561483 T T T 0.5003319860165909 0.3364454500521173 0.4850654666766166 T T T 0.4856475015212661 0.3660154150245685 0.7439574967808177 T T T 0.4919810765325049 0.3688801163131081 0.9942766078605976 T T T 0.4217325912038324 0.2809993860785460 0.3122987593970118 T T T 0.4231761462701809 0.2880494907544656 0.5661536115845731 T T T 0.4226664924884101 0.2827696523009494 0.8174283705020455 T T T 0.6447184448270300 0.3172946122796231 0.3178954801949294 T T T 0.6419124014824250 0.3055081624641542 0.5837087869108528 T T T 0.6420288251749054 0.3146634804933377 0.8320526819126266 T T T 0.6172664846796558 0.2967327892051114 0.3455529335870922 T T T 0.6195458485347767 0.2996907028220130 0.6182282938475434 T T T 0.6147074120846974 0.2999720784051957 0.8623035367016429 T T T 0.3771657384589121 0.3007505228716920 0.3064669844017071 T T T 0.3798482953677194 0.3087667284538488 0.5577304541768187 T T T 0.3776446749983263 0.3010599318684572 0.8105992471635984 T T T 0.4589956118200684 0.3328217421916391 0.4634966604341968 T T T 0.4511578723280636 0.3497821259923063 0.7193133023025472 T T T 0.4540621468124000 0.3542990593060584 0.9721075080529072 T T T 0.3701500580045159 0.3451897747097300 0.3160088224926947 T T T 0.3737122736544911 0.3538496894852128 0.5654692034842237 T T T 0.3686888235245934 0.3453304608036810 0.8198080263204961 T T T 0.5353219475246992 0.5011088785192055 0.2725105327067810 T T T 0.5405018128678435 0.4593517330080598 0.5089587944504854 T T T 0.5378796137659014 0.5102029527826794 0.7802456812325255 T T T 0.5033152852024297 0.6097808099031068 0.3365922203980001 T T T 0.5005120152421960 0.6320516424275930 0.5921830410603621 T T T 0.5036176061385790 0.6143042979368322 0.8378024579053920 T T T 0.5443739166557204 0.4820329637103236 0.4748496783601578 T T T 0.5413615907944341 0.5256591463606712 0.7436096942881349 T T T 0.5395237435391612 0.5172883335425275 0.9892532306533213 T T T 0.4418037505913540 0.6315750647000242 0.4026771475118961 T T T 0.4441034059112900 0.6375973479445023 0.6608878555584921 T T T 0.4417723486161511 0.6333044344256106 0.9036799940268559 T T T 0.5499644993752965 0.6385310360182003 0.4087954639914815 T T T 0.5537707798965249 0.6479637956283909 0.6635640453987725 T T T 0.5500518499553141 0.6433088006258884 0.9102043479871925 T T T 0.5399040115851292 0.6812045687600534 0.4218716284664935 T T T 0.5450412092498188 0.6892337081853691 0.6800468634769783 T T T 0.5389448519941903 0.6850701538875451 0.9249129523674636 T T T 0.4160687965570682 0.6203029449731116 0.4348154964427899 T T T 0.4149429735610518 0.6150271935627686 0.6862540858691708 T T T 0.4136617982812582 0.6162126336932666 0.9325778245608117 T T T 0.4659909005293875 0.5937347818342591 0.3143035270810826 T T T 0.4588798317409553 0.6240296897428775 0.5714905130181914 T T T 0.4659013173240148 0.5980072331473252 0.8160566501835002 T T T 0.4262140242233797 0.6669914323450852 0.3804338738387338 T T T 0.4296363965959538 0.6789136433481930 0.6469188240942297 T T T 0.4268901448894249 0.6713237393603755 0.8844398266749870 T T T 0.5408274211640911 0.6334439381326457 0.3201795396816453 T T T 0.5369851866119904 0.6581461625588343 0.5770564380108809 T T T 0.5400785097134687 0.6391278599802830 0.8211801974326918 T T T 0.5971230874981630 0.6229631000056625 0.4091608156116200 T T T 0.6007013896826375 0.6319427442874416 0.6611082592794245 T T T 0.5976839960633009 0.6288635267103984 0.9099499878896774 T T T 0.4658354400266054 0.6020752398066618 0.2759859996635356 T T T 0.4535944400278002 0.6428756678371488 0.5361390149401207 T T T 0.4641850115128296 0.6076000719437428 0.7779911204930344 T T T 0.3755699955333656 0.6446308322087344 0.4449756213710064 T T T 0.3720503763429839 0.6340293878265520 0.6982093161060091 T T T 0.3713965769943925 0.6375597990835672 0.9429099314431180 T T T 0.5030687135906637 0.6259925324951563 0.2595851463694774 T T T 0.4898849105672668 0.6691820899851674 0.5210527705541308 T T T 0.5002070730660816 0.6328733819654766 0.7613878382855420 T T T 0.5767644293393440 0.7080396624868472 0.4354326839855102 T T T 0.5829774650842953 0.7142329587103952 0.6941975451741745 T T T 0.5750834079821168 0.7119645710019342 0.9394881710613195 T T T 0.3602561163826452 0.6800475879793684 0.4228429003666944 T T T 0.3580211694223113 0.6754315384349437 0.6845903303325455 T T T 0.3567609116946562 0.6756919000402983 0.9239346094387163 T T T 0.3855437923299000 0.6910732681821070 0.3904969185067964 T T T 0.3867474355026468 0.6977994274912511 0.6588028519070470 T T T 0.3843734035586393 0.6923855129553892 0.8945644121743844 T T T 0.6237764927685090 0.6925500075530888 0.4356537326960053 T T T 0.6297205645965374 0.6982764429801890 0.6917157583028549 T T T 0.6224841475534344 0.6974868644688418 0.9392683133674010 T T T 0.5407023276936997 0.6413739196361438 0.2816544330316321 T T T 0.5316089096706204 0.6764999304886422 0.5414542383481582 T T T 0.5383514409941947 0.6482493933504156 0.7828858413452900 T T T 0.6339455665048682 0.6500262177612034 0.4223068371940152 T T T 0.6385704727270241 0.6571950312130304 0.6750077734921804 T T T 0.6337756018098574 0.6559565798441211 0.9243520759963609 T T T 0.4640202856725058 0.4688737499307389 0.4658412010901392 T T T 0.4676208934093219 0.4946944245858289 0.7317695420465703 T T T 0.4641486050415501 0.4887563496277902 0.9794752916332629 T T T 0.5809606628820959 0.5391113298948217 0.2219332956227188 T T T 0.5841931735983561 0.5512064704036183 0.7316288034111713 T T T 0.5909747176701144 0.5010895591605868 0.4629385119357155 T T T 0.5833120627579848 0.5402726981968982 0.9756809442273141 T T T 0.5328652540829616 0.5744924972917725 0.5104395729757010 T T T 0.6111842360076676 0.5947959098000331 0.5123747120873684 T T T 0.6182424024603677 0.5693702476355877 0.5446496841864110 T T T 0.5386525648140313 0.5514991623691047 0.5439864182054281 T T T 0.6662824139410751 0.5631829246362681 0.5624667180289845 T T T 0.4952788641556595 0.4664425472935859 0.0949704953887269 T T T 0.5027752642742691 0.5240055035319644 0.1571420373638266 T T T 0.4970531077336837 0.4640623166139325 0.3422518602679467 T T T 0.5080249799051739 0.4700540419708459 0.6180360107958903 T T T 0.4977831866024723 0.4684230318937778 0.8470112667399089 T T T 0.5042784558898046 0.5197568647862640 0.4033625490116409 T T T 0.5110482841528367 0.5343533771134188 0.6640870506945362 T T T 0.5047775373935881 0.5260694516491016 0.9103860452379671 T T T 0.4271627694643130 0.2483399593053066 0.0546906792928044 T T T 0.3458314918903204 0.2805382303357695 0.0468087750905057 T T T 0.4274750566915537 0.2463981001107511 0.3046007914588280 T T T 0.4283323232570070 0.2529369794286667 0.5599900630385978 T T T 0.4299746428110307 0.2483012796985491 0.8101279010032285 T T T 0.3480288323780868 0.2815486787078917 0.2943067415507867 T T T 0.3509324955242469 0.2897453823127843 0.5450717104307725 T T T 0.3496148178994524 0.2808489079746476 0.7980187583312139 T T T 0.4920212369408526 0.2931992720312451 0.0827617609677120 T T T 0.5756600490470279 0.4055331478021549 0.0574222974587678 T T T 0.5613287714568318 0.4115283217017376 0.1735490032606090 T T T 0.5477570183411214 0.3068436525639084 0.1416677607114433 T T T 0.4254240640297244 0.3446199871821455 0.1647155454646116 T T T 0.3949862015193027 0.4035759348116328 0.0948223058924884 T T T 0.5623443415061037 0.3968958346815439 0.2417648780855328 T T T 0.6505548475865217 0.3660317442082456 0.0396880874924206 T T T 0.4909332852881586 0.3638773198243146 0.0243705154972189 T T T 0.6741646854240629 0.2972353688888397 0.0734448815075020 T T T 0.6228721018838064 0.2679495009677624 0.1246541761323785 T T T 0.4259620889102871 0.3315754167963164 0.2334762838989169 T T T 0.3298080611694747 0.3581709907585319 0.0671797307647878 T T T 0.5648195114384803 0.5111695664693895 0.0461496519960865 T T T 0.5044350341535618 0.6938778563372237 0.1744720682199384 T T T 0.4249626015451446 0.5866055526323453 0.1939954430174499 T T T 0.4395375035885915 0.5758227367796249 0.0770463551570598 T T T 0.4520859457002332 0.6831600321421201 0.1078264178067411 T T T 0.5723928200114421 0.6480372269836852 0.0848308244946706 T T T 0.6081589346961009 0.5934279605518912 0.1459628070615861 T T T 0.4368296661978275 0.5906408268114451 0.0089726999665547 T T T 0.3504627784368001 0.6267465195338651 0.2116215565646690 T T T 0.5027532003733411 0.6327188710362294 0.2296875807447569 T T T 0.5686881045419649 0.7403044546423388 0.2013670510656738 T T T 0.3264648637723370 0.6946849588303309 0.1767597632713613 T T T 0.3772804328065328 0.7226321552783418 0.1247055657169803 T T T 0.6530396357900935 0.7138528453155033 0.2006614109854523 T T T 0.5702781474708066 0.6612024357883669 0.0161892641352029 T T T 0.6725579662957426 0.6404581908584474 0.1724542275947454 T T T 0.4336019654735377 0.4784796521309786 0.2070667337453258 T T T 0.4938339879201400 0.2898293929946580 0.3320296507702290 T T T 0.4940196077108500 0.2960345269108560 0.5890705166905449 T T T 0.4937678923581835 0.2941253879817552 0.8384917112234807 T T T 0.5779916362615165 0.4108007403188079 0.3057260156256323 T T T 0.5700208541078345 0.3864911388283256 0.5482152569654294 T T T 0.5754835307599742 0.4046025103370643 0.8070896590643042 T T T 0.5725319077274509 0.3878894868928606 0.4217360075027514 T T T 0.5609645741255247 0.4141052228123552 0.6812048506122218 T T T 0.5629524317909453 0.4132626628518074 0.9264740153479749 T T T 0.5547135961392190 0.3009749558874567 0.3805611474330696 T T T 0.5620125145995606 0.3199997450482844 0.6545372210565990 T T T 0.5518190196389506 0.3108768563921384 0.8960142679269206 T T T 0.4263992354273940 0.3443849896186831 0.4096858837140377 T T T 0.4291643351155340 0.3434424824444255 0.6616531976837825 T T T 0.4260542817224474 0.3484493675849940 0.9160474657818880 T T T 0.4021579973245250 0.4046950693555186 0.3386552094571202 T T T 0.4060699019652322 0.4135406625645409 0.5876925816967459 T T T 0.3977009697967529 0.4060514671496014 0.8427703557534012 T T T 0.5734213673320658 0.3592055223551908 0.4866299695439014 T T T 0.5521845431060330 0.4020031415708622 0.7490761839551415 T T T 0.5607992774928715 0.4013649530904908 0.9949711917614261 T T T 0.6520956271609405 0.3745849155397721 0.2820835164650728 T T T 0.6416357463866279 0.3416151140145794 0.5315764070901848 T T T 0.6492597582194812 0.3639578448972838 0.7885592729434754 T T T 0.4946757634938831 0.3568356463470633 0.2716973758480640 T T T 0.5006324499942398 0.3244008772355510 0.5137526197211653 T T T 0.4816342384467251 0.3607027139148281 0.7738582301706386 T T T 0.6773936950599183 0.3015477871122551 0.3079235521722467 T T T 0.6732818598251807 0.2858311257874818 0.5765269116658506 T T T 0.6746905744576782 0.2971520296853155 0.8244007311043926 T T T 0.6285339021482099 0.2649859386139170 0.3572363263180522 T T T 0.6333526059596387 0.2754328107679556 0.6380969374029845 T T T 0.6260742508419708 0.2710631068442544 0.8783395455732553 T T T 0.4269757658151657 0.3178094025411493 0.4754233656810070 T T T 0.4201847232616742 0.3320346567167609 0.7301927978712800 T T T 0.4234813598431992 0.3379917894669718 0.9850749124238226 T T T 0.3355143186531898 0.3608545066429063 0.3114079074337026 T T T 0.3399177517775675 0.3700883828367836 0.5589002489534306 T T T 0.3335994396104371 0.3597583193407674 0.8145207674361434 T T T 0.5648521443163275 0.5076889458078616 0.2916224001554380 T T T 0.5720199221906407 0.4568553690048317 0.5268765193738464 T T T 0.5665095707105431 0.5165308479944207 0.8002438499196641 T T T 0.5033628547324894 0.6937411393675484 0.4215502973684289 T T T 0.5086371037230153 0.7018649343722400 0.6821614687369051 T T T 0.5020498853249192 0.6966622014489368 0.9253447208271171 T T T 0.4275467807462202 0.5921878017316409 0.4518396982549840 T T T 0.4255278476267007 0.5821805974495292 0.6960372387481646 T T T 0.4246100221363717 0.5856371008540836 0.9464787590660937 T T T 0.4370256210842272 0.5746439446389139 0.3268375846891674 T T T 0.4307695218544042 0.6029618672179403 0.5829568218749768 T T T 0.4379170016207735 0.5779096194445746 0.8288909515638234 T T T 0.4456709616752216 0.6757022136597407 0.3550781896969311 T T T 0.4514436213090942 0.6960203244575109 0.6261842121971590 T T T 0.4481867970734197 0.6842387737056459 0.8613488718236284 T T T 0.5699984289646907 0.6461237613205426 0.3373052008862176 T T T 0.5696206517192222 0.6642561217604304 0.5928646417820522 T T T 0.5694982382446503 0.6519040778566910 0.8380055444788576 T T T 0.6050254514951434 0.5894927181958211 0.3992092302277459 T T T 0.6074268324611580 0.5992699895035970 0.6489110888541110 T T T 0.6065097430300526 0.5961355220314069 0.8987773650531720 T T T 0.4364195441864448 0.5897969408957561 0.2588981147101890 T T T 0.4214660244964532 0.6362312258316389 0.5198602740745344 T T T 0.4345548756652086 0.5953073403807884 0.7611918022302170 T T T 0.3556221641493316 0.6356484259117955 0.4700406454844132 T T T 0.3493609972517387 0.6163091799144250 0.7179771034099315 T T T 0.3496667574284053 0.6241717971048723 0.9655501579428110 T T T 0.4864987543253506 0.6824156782923528 0.4928534797881419 T T T 0.4985749993989139 0.6404254768683540 0.7316787993505068 T T T 0.5021383773206093 0.6335725773315943 0.9785297065486350 T T T 0.5686161255139917 0.7412615683377999 0.4457223393260959 T T T 0.5758046255270888 0.7462181823938182 0.7072908158711456 T T T 0.5660255193224948 0.7443290256734011 0.9511300614544907 T T T 0.3285494495998645 0.6989027953004094 0.4306759881351635 T T T 0.3244229451894021 0.6901364863872591 0.6937715522722206 T T T 0.3236193624664960 0.6922527441825046 0.9318155240622444 T T T 0.3736322948784648 0.7185014927379632 0.3729275339167831 T T T 0.3756374675063623 0.7298482200711941 0.6476442378952026 T T T 0.3727740302287210 0.7219044807785583 0.8794540038712826 T T T 0.6524578920370830 0.7136185498842417 0.4461776699745947 T T T 0.6591944841082138 0.7178417520699673 0.7029065407563502 T T T 0.6505654350841525 0.7185167028939828 0.9507758290798519 T T T 0.5698836416746192 0.6599249846083006 0.2688266083270993 T T T 0.5607095441120614 0.6956844424318026 0.5292336821078077 T T T 0.5667045425690719 0.6676460591772823 0.7698108361018474 T T T 0.6705959173557881 0.6377074738768614 0.4223078024570894 T T T 0.6749928999313766 0.6445152554341681 0.6731945485661189 T T T 0.6707020206381420 0.6444032694882151 0.9241233359976760 T T T 0.4328365614604539 0.4725514692099061 0.4478087183912232 T T T 0.4393526187837555 0.4875678751613298 0.7116409336926492 T T T 0.4352240801525183 0.4817334066374314 0.9599015183016248 T T T 0.5707198046504767 0.5718959067008278 0.2112465293310528 T T T 0.6067460052250002 0.5437238985872965 0.2446460389547867 T T T 0.5979312186766006 0.5213138493103744 0.1986377031223603 T T T 0.5734794814930433 0.5818042094869033 0.7173468065957703 T T T 0.6066213946008391 0.5597092631317605 0.7556722853853618 T T T 0.6051174831179625 0.5317390433184652 0.7114234651263022 T T T 0.4290230517161724 0.4566059884511613 0.2749287283276657 T T T 0.4329237911461282 0.4628422194630747 0.7786746717889229 T T T 0.5858885970056035 0.5338799283939358 0.4503171348309880 T T T 0.6153073198491817 0.5039934920775202 0.4868014829317041 T T T 0.6076345583851198 0.4802090366067986 0.4414180235515240 T T T 0.4281992267881868 0.4317914127544333 0.5092714213347341 T T T 0.6084342866382013 0.5460215510972554 0.9986560826657088 T T T 0.6007453509912996 0.5208003421049446 0.9535691566075651 T T T 0.5738631726701556 0.5723926560356265 0.9632459955597948 T T T 0.4287714595687521 0.4611742076806493 0.0279401298728663 T T T 0.6405118855345444 0.6134403403361092 0.4996777975754840 T T T 0.5086947369728003 0.5345847700871916 0.5576208073117523 T T T 0.6740657874349185 0.5275941205033119 0.5652397786016249 T T T 0.6947622962709696 0.5789895633717430 0.5461826566074789 T T T 0.6664712804946379 0.5767907322944447 0.5909599118199916 T T T 0.4986465896891141 0.5748250416492868 0.4958296609774450 T T T 0.4180589143302418 0.4971318818498914 0.1278508720246631 T T T 0.5804384840814685 0.4930514515048431 0.1226542327802875 T T T 0.4184076745881053 0.4957748384957504 0.3719858907556163 T T T 0.4273186867656886 0.5056931795597365 0.6266186187316054 T T T 0.4203396010194360 0.4978561221985153 0.8804078900232800 T T T 0.5821351071298744 0.4955331788195265 0.3644827279594051 T T T 0.5907031225129612 0.4920487332350818 0.6408035243939727 T T T 0.5823044196957100 0.4956402032754944 0.8758224279019449 T T T 0.4968902300619608 0.4846620916208287 0.0410248015229477 T T T 0.5011543753486266 0.5065581052396753 0.2115754469361307 T T T 0.4972145256716440 0.4804401912846639 0.2872900158937007 T T T 0.5000938552804467 0.4416468263663028 0.5218213306884133 T T T 0.4997608950655932 0.4880160044681621 0.7934125362010930 T T T 0.5050500949651839 0.4872602093536405 0.4531019788672538 T T T 0.5057113451850881 0.5175227114398058 0.7186744554833726 T T T 0.5030694437224693 0.5090869650472629 0.9650322388368354 T T T 0.5689636758149559 0.5967755843466104 0.4949158559697419 T T T 0.5811360481513307 0.5483367536287856 0.5605205822030493 T T T Optimized geometry of product with AsPh3 ligands. PBE-D3-calculated total energy: -2241.16989748 eV 1.00000000000000 28.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 30.1591999999999985 0.0000000000000000 0.0000000000000000 0.0000000000000000 35.8078738199999975 As C Cu H I N 8 169 8 150 8 10 Selective dynamics Direct 0.4973004691612838 0.3906731984690124 0.1110064016045665 T T T 0.5023278848912538 0.5987987813240282 0.1389752267181761 T T T 0.5043393887482276 0.3856297573299581 0.3586164773214746 T T T 0.5112159759389155 0.3987389888834172 0.6130985023246364 T T T 0.4995628831794408 0.3927899514384599 0.8644324300069267 T T T 0.4992171252128054 0.5957358509649514 0.3908339412004194 T T T 0.5039135692520980 0.6098944877108043 0.6454608223303803 T T T 0.5008624629885351 0.6010321656217291 0.8920659848347463 T T T 0.4943726191513472 0.3783805462467951 0.1646779767830568 T T T 0.4613237696526905 0.4766860370987052 0.0174568966598757 T T T 0.5559757410467243 0.3576992881129231 0.0992638749583578 T T T 0.4472234715085465 0.3511081457346203 0.0912110475527507 T T T 0.4558464621324586 0.3072896792552658 0.0801249325472249 T T T 0.5857072716474522 0.3750430122006987 0.0714972078898051 T T T 0.5338140484546235 0.3920090989363604 0.1858651451979844 T T T 0.5691830315876237 0.3188859398319016 0.1181054808194067 T T T 0.4557025407081123 0.3573451236153777 0.1819113073196688 T T T 0.4016710903021471 0.3695064656422874 0.0864191753076754 T T T 0.5350431394991381 0.3834292935407664 0.2240870352620653 T T T 0.6280019669893785 0.3532661942310917 0.0619031191604143 T T T 0.4968124184336401 0.3617626046278368 0.2412913426938095 T T T 0.4191969681748188 0.2821813639596536 0.0641597858952865 T T T 0.6408643888990606 0.3142809566885030 0.0803985208262940 T T T 0.6115920092827638 0.2972477657374114 0.1086171098767975 T T T 0.3737818546446395 0.3005598706107264 0.0594086072046831 T T T 0.4569677702906726 0.3490822648627139 0.2203692236253650 T T T 0.3650588336485738 0.3441705916419048 0.0706442140424517 T T T 0.5356562043586678 0.5056990380385162 0.0272773106411977 T T T 0.5046104087011142 0.6106758051542981 0.0849757080379807 T T T 0.5381413401135994 0.5139393298528656 0.2347779251926227 T T T 0.4436863286412673 0.6319894225015262 0.1507782724793491 T T T 0.5521661551029344 0.6397817189287200 0.1572832650007203 T T T 0.5415804302099585 0.6810305294070328 0.1732604071054734 T T T 0.4143772242580947 0.6159305081057679 0.1793521014528145 T T T 0.4656380932990222 0.5953948139255519 0.0640816335555503 T T T 0.4305215739679706 0.6703948105703040 0.1313104449496941 T T T 0.5420957686188789 0.6330590689155193 0.0673018322288416 T T T 0.5997438674027309 0.6251425192762566 0.1560609057323719 T T T 0.4636623883861986 0.6036290203944876 0.0258229703118445 T T T 0.3724707477741613 0.6384742514073700 0.1888313438719112 T T T 0.5007292651667051 0.6264380566477002 0.0081584486630917 T T T 0.5781456407030783 0.7071490632977098 0.1881963355826250 T T T 0.3595794858524003 0.6769757482058478 0.1696083182698204 T T T 0.3886190604153070 0.6928641585941488 0.1407906343109358 T T T 0.6254370761561384 0.6923915360371690 0.1872105976085208 T T T 0.5401040075833100 0.6408128766376219 0.0288139683211199 T T T 0.6361784215505638 0.6514420998474423 0.1709511065128582 T T T 0.4639051398817667 0.4827897023305461 0.2256594579763304 T T T 0.5030117218451077 0.3584293323732429 0.4088837288670324 T T T 0.4986719660847754 0.3852167759635708 0.6662007689626812 T T T 0.4952991970880441 0.3809572184802812 0.9181223807774757 T T T 0.4622084523870507 0.4696178495601517 0.2627788132579786 T T T 0.4641709178905160 0.4272643649237113 0.4874939084680181 T T T 0.4661341552463515 0.4813899120087577 0.7714168044737526 T T T 0.5626483182766152 0.3568124130810698 0.3394374454432506 T T T 0.5651491853713545 0.3575254974761146 0.6037941282288463 T T T 0.5583641772394907 0.3598416234900215 0.8527877358011271 T T T 0.4528923663474848 0.3496893388666689 0.3359055662443676 T T T 0.4597108507260499 0.3631617319629000 0.5898607793913440 T T T 0.4497899215136455 0.3528991774202342 0.8441377252330425 T T T 0.4581781451716357 0.3049500951689367 0.3263183239501530 T T T 0.4643151913953605 0.3173015739723812 0.5847474349409739 T T T 0.4584706191338678 0.3083052335884934 0.8354981256299322 T T T 0.5909132931429921 0.3814397429052638 0.3148018888284840 T T T 0.5832145904519185 0.3555624527974391 0.5673214702895117 T T T 0.5866069052919950 0.3756150166481454 0.8234419485622605 T T T 0.5454002156456461 0.3552904029360719 0.4295811469650397 T T T 0.5321098327977388 0.4000380474580746 0.6925300736126491 T T T 0.5336118301852218 0.3953687042231094 0.9401806530021831 T T T 0.5771342420117531 0.3140679626107836 0.3498631867567455 T T T 0.5847556605830452 0.3301235811329357 0.6313935734271784 T T T 0.5726805187873930 0.3220747932161978 0.8726228803934195 T T T 0.4605096553220757 0.3412257992775303 0.4236245050061189 T T T 0.4585007668251448 0.3615641486346767 0.6782463298891244 T T T 0.4553742240468781 0.3612643272737758 0.9347186690440684 T T T 0.4090261982406826 0.3708693414312993 0.3299800879613692 T T T 0.4173398616173833 0.3843200332245731 0.5791153704152159 T T T 0.4047288895781140 0.3713244738996284 0.8368553483372151 T T T 0.5453967845877586 0.3338241833271895 0.4641255811388995 T T T 0.5258334767036423 0.3904841196412601 0.7303445728184059 T T T 0.5322216697542257 0.3892806479052824 0.9787488722526568 T T T 0.6329396410565988 0.3633961185190729 0.3002193876843649 T T T 0.6208271883796658 0.3269197504310384 0.5586745516696144 T T T 0.6281848467876030 0.3531339873332369 0.8131303222795669 T T T 0.5030763197295610 0.3163857838886153 0.4787077194682066 T T T 0.4859347243414991 0.3666912045123951 0.7424159033119697 T T T 0.4924761550751149 0.3694061083683898 0.9953987915844758 T T T 0.4198986051909008 0.2816278995389232 0.3108578281117671 T T T 0.4270138759025928 0.2929173797809674 0.5689069180321834 T T T 0.4223756088747491 0.2824108014799258 0.8196123359278698 T T T 0.6468511281643661 0.3205229713828980 0.3101630813001388 T T T 0.6406114277811179 0.2998210105796738 0.5863314078441895 T T T 0.6420906163165411 0.3151224501755894 0.8326236356033136 T T T 0.6189199423992389 0.2959351799833604 0.3350388209622376 T T T 0.6223427955877116 0.3013806347092381 0.6225900828450410 T T T 0.6145434730801966 0.2998501736957866 0.8625468682003293 T T T 0.3760491773100923 0.3027295983289320 0.3051005756104754 T T T 0.3847741649675287 0.3140904697006743 0.5581480252722271 T T T 0.3775055084867551 0.3007990073236065 0.8123173279107784 T T T 0.4605973041287233 0.3204197996437132 0.4585377622529665 T T T 0.4521647436493325 0.3525497024704257 0.7162797624743004 T T T 0.4539785454842801 0.3556274761571023 0.9734797230255069 T T T 0.3706666448047148 0.3473197138181595 0.3147718231811463 T T T 0.3799645529251742 0.3598471498292932 0.5633781812003411 T T T 0.3686901992390261 0.3452403786680457 0.8210963869929075 T T T 0.5362501038538322 0.4993070592423439 0.2716999523984684 T T T 0.5419337245106907 0.4416682563296589 0.4994199452934171 T T T 0.5379960680139000 0.5140936917561710 0.7839491549185029 T T T 0.5033486327904515 0.6086455788553256 0.3367574903401411 T T T 0.5031208613234118 0.6347757976122713 0.5939568252453105 T T T 0.5017211482894792 0.6143550309050252 0.8382064243875803 T T T 0.5449151667284494 0.4712606460139149 0.4693596914407346 T T T 0.5413033467701854 0.5298667456990336 0.7473629435024968 T T T 0.5392648093286989 0.5181925669976786 0.9898512427561191 T T T 0.4420224300564145 0.6320560861566044 0.4022956203874512 T T T 0.4446766729578937 0.6381777075934626 0.6634216234228418 T T T 0.4415316871107201 0.6327600748491430 0.9045616224079642 T T T 0.5499481828536356 0.6352106265984425 0.4103305065891103 T T T 0.5541696335136881 0.6491332880989865 0.6659017229519048 T T T 0.5501815499143804 0.6427109559965050 0.9100235904378033 T T T 0.5405560044233677 0.6787223172172071 0.4218773913077521 T T T 0.5456173382136666 0.6905541110371786 0.6821851881534409 T T T 0.5395062283301229 0.6843891323971738 0.9250938923378267 T T T 0.4176976526256003 0.6239712743762033 0.4357495482694799 T T T 0.4149813279501394 0.6131961723574197 0.6867676032097652 T T T 0.4127842833600626 0.6151478325342888 0.9328302662579344 T T T 0.4655716048304603 0.5936049493297690 0.3144002694185744 T T T 0.4597509170929423 0.6364264834903265 0.5744528736689766 T T T 0.4630552101112323 0.5985395490064374 0.8172048425330063 T T T 0.4262346570160552 0.6658516336081467 0.3784319369437817 T T T 0.4310168685477916 0.6812355988191714 0.6531613345827525 T T T 0.4272113017436469 0.6714221406176504 0.8859743688976560 T T T 0.5411893780755492 0.6319242455753967 0.3203896289060933 T T T 0.5443756921295687 0.6525403068018685 0.5776881036070267 T T T 0.5372522174105618 0.6398570168566518 0.8211034222635942 T T T 0.5967831599191628 0.6188558855871482 0.4122902475038309 T T T 0.6010945429670215 0.6330017058765126 0.6638412967722539 T T T 0.5977861315440448 0.6281722320360960 0.9088568042597980 T T T 0.4654332735700974 0.6023507363841561 0.2761454013120220 T T T 0.4574627195525666 0.6572300536223510 0.5396649657651695 T T T 0.4593120468702176 0.6094411071836127 0.7794916020838194 T T T 0.3778838703807208 0.6495298035253946 0.4452507472921349 T T T 0.3723131403110984 0.6312154320198619 0.7002356018476661 T T T 0.3703360069339690 0.6363186740998250 0.9429763819484837 T T T 0.5029993050457653 0.6258969741100988 0.2598212611389698 T T T 0.4984372024608066 0.6756174155344594 0.5237434961424358 T T T 0.4942324918063683 0.6356973491247411 0.7625077601339514 T T T 0.5775523222724667 0.7057262626925912 0.4348714828319304 T T T 0.5835929211976294 0.7156044117888374 0.6962214277042017 T T T 0.5760345243610302 0.7111783159486802 0.9392455142506693 T T T 0.3619988710280470 0.6831321731986764 0.4214228136001184 T T T 0.3592356020588133 0.6743704418884165 0.6904852914210488 T T T 0.3561647918473890 0.6749417425201829 0.9244783890816090 T T T 0.3862335554746724 0.6911921899989343 0.3879915320992395 T T T 0.3885851326876911 0.6993028848903486 0.6668868693261673 T T T 0.3846008769073503 0.6924074215325801 0.8959536881291088 T T T 0.6243126235180371 0.6895866326253681 0.4363845234030663 T T T 0.6303566528740452 0.6995759808381410 0.6939186928726975 T T T 0.6233861768558934 0.6966131985400186 0.9380983995792956 T T T 0.5409890939166484 0.6404250853522322 0.2819282154454196 T T T 0.5419696724367042 0.6727643081842311 0.5425785202629492 T T T 0.5334410976159639 0.6503816070067374 0.7831602364757925 T T T 0.6338164253201191 0.6460808985734479 0.4250483830309595 T T T 0.6390726299711282 0.6582308476119696 0.6776333341790821 T T T 0.6342186584512849 0.6552051521839912 0.9226932573760012 T T T 0.4656009989664893 0.4563628001765115 0.4574182007467533 T T T 0.4694273396791783 0.4959532202319662 0.7347831494069362 T T T 0.4645193640670038 0.4883027297302695 0.9800659159265322 T T T 0.5801703418605444 0.5397960113844374 0.2214642290850338 T T T 0.5831202771043938 0.5572379272238602 0.7360191291714273 T T T 0.5907709464603317 0.4943198079878899 0.4609493840117967 T T T 0.5826144640924417 0.5418530166087131 0.9763000142200666 T T T 0.4523751188796812 0.5428086744709706 0.5138184323698581 T T T 0.5284182198946240 0.5680196636190256 0.5101972172215117 T T T 0.5424383463862915 0.5410969132299486 0.5402265246232630 T T T 0.4647069501403155 0.5164458853614200 0.5439987695664288 T T T 0.5933234390127169 0.5402234702693004 0.5524598448353902 T T T 0.4954006088284515 0.4667435497080143 0.0955292760448133 T T T 0.5026737687839304 0.5230680668249105 0.1567375362673246 T T T 0.4983916461825212 0.4619693298708316 0.3419842966971335 T T T 0.5173638959632600 0.4781431675791507 0.6047530113708153 T T T 0.4983799048695430 0.4688176533591408 0.8495860515198197 T T T 0.5039817836423980 0.5177015726527840 0.4017945838590760 T T T 0.5112330155293813 0.5342139781157067 0.6657827766869444 T T T 0.5047309194764913 0.5256324705539661 0.9108266294951668 T T T 0.4263560351366389 0.2482411414355101 0.0551826953782296 T T T 0.3453800382366016 0.2809694614693983 0.0467298267321645 T T T 0.4244122328394380 0.2468300613584238 0.3032555918766873 T T T 0.4308881389305715 0.2571766311677312 0.5651638140886234 T T T 0.4294281084359406 0.2477474016416635 0.8127793004670804 T T T 0.3462148048109214 0.2844327478263393 0.2930334979318724 T T T 0.3555737909328990 0.2948909188087579 0.5460684156295658 T T T 0.3494223547464370 0.2805398258687458 0.7998139507065312 T T T 0.4913284466509651 0.2928406839429001 0.0833293494797461 T T T 0.5760902540432834 0.4062761135808961 0.0580549977058987 T T T 0.5635795480944366 0.4091398019254200 0.1724476880250560 T T T 0.5468356302789652 0.3059196975542419 0.1405694238954416 T T T 0.4249166646062162 0.3468722266724941 0.1654467547022857 T T T 0.3949545135345962 0.4037722809985193 0.0948988859196674 T T T 0.5659983383108506 0.3933817217770632 0.2405820827423823 T T T 0.6510838995688696 0.3670037238233386 0.0402683931112798 T T T 0.4915035783538731 0.3645754057741677 0.0255140477347500 T T T 0.6739937845817042 0.2973441346017921 0.0731136604648617 T T T 0.6218951858834463 0.2670959673508713 0.1234008050092682 T T T 0.4270335043980592 0.3325246358652390 0.2340452061166666 T T T 0.3296998210080124 0.3586901041015218 0.0669832652376542 T T T 0.5645378334661476 0.5128874863375649 0.0468337494744437 T T T 0.5047887967570066 0.6928293984480516 0.1743074567331782 T T T 0.4238846529126143 0.5851335931258843 0.1935763840299917 T T T 0.4368605684069373 0.5771745305081976 0.0777610211201708 T T T 0.4527553960571817 0.6826061685904600 0.1084946352611157 T T T 0.5725722754539042 0.6450334883576159 0.0833639708178229 T T T 0.6081449269341148 0.5927555328670495 0.1440036581836150 T T T 0.4329552294014282 0.5922496502923297 0.0097596310001735 T T T 0.3496787604003507 0.6258130561296646 0.2110934171656796 T T T 0.5026824738746312 0.6330203883004193 0.2299853681905243 T T T 0.5694443932487766 0.7391154575096636 0.2007844452999271 T T T 0.3268096062548891 0.6945048501495589 0.1768805372027379 T T T 0.3785292691519693 0.7227086125134831 0.1254613587576599 T T T 0.6538062534906699 0.7127200127696151 0.1991759988244050 T T T 0.5691870891209864 0.6582828355151394 0.0148272171610551 T T T 0.6729939723468086 0.6396794311645950 0.1701289029630887 T T T 0.4346662615540329 0.4754452356331798 0.2064620347199858 T T T 0.4922655486025349 0.2881934906117878 0.3304029413208336 T T T 0.4970508428165044 0.3004041945138801 0.5931926332954854 T T T 0.4934735866526957 0.2937165604593117 0.8406673681214645 T T T 0.5803297975432896 0.4152078819616261 0.3076610688155083 T T T 0.5665347936951420 0.3753999881869104 0.5454511883128655 T T T 0.5763328044027551 0.4061253149105946 0.8091315619700240 T T T 0.5786151697414231 0.3687801285163347 0.4183477222617950 T T T 0.5630152898830568 0.4192949749274101 0.6835662639138734 T T T 0.5643350305719362 0.4115684516881392 0.9272708818831767 T T T 0.5563864203525710 0.2951200821821003 0.3700998197861857 T T T 0.5706361739520588 0.3307560696456391 0.6597416030539689 T T T 0.5514750852547526 0.3102686923180579 0.8961842618792183 T T T 0.4273383025288783 0.3436218455745360 0.4077659989421996 T T T 0.4319695821873933 0.3500062249540246 0.6581699407879674 T T T 0.4255353286356776 0.3501582912829618 0.9174984180984110 T T T 0.4047510904846716 0.4058184561261776 0.3374269312015128 T T T 0.4132602495448134 0.4198921256184905 0.5836954257433504 T T T 0.3979110507054426 0.4061218689214976 0.8435058361877401 T T T 0.5785710451021806 0.3309872650391369 0.4798871752475238 T T T 0.5522980456160997 0.4019574252361909 0.7504500153720859 T T T 0.5622715771902941 0.4001068360550438 0.9958300387181718 T T T 0.6549289207257410 0.3830179685831053 0.2812772296767784 T T T 0.6346273102933068 0.3255697899298074 0.5301887747456991 T T T 0.6499296860165676 0.3655628265914448 0.7901187395914795 T T T 0.4980420548399409 0.3547703932804244 0.2710938111569919 T T T 0.5029922242606433 0.3004568573002094 0.5060348278051491 T T T 0.4811029260779151 0.3591714569239628 0.7719485283015988 T T T 0.6797006296729843 0.3064103454059720 0.2988622704370608 T T T 0.6698308664169971 0.2773020306453151 0.5795134522804632 T T T 0.6747083098619632 0.2976453438768369 0.8247656097239120 T T T 0.6299331652619683 0.2626462562666160 0.3432661230840099 T T T 0.6372663404590121 0.2800688204410043 0.6442613762825241 T T T 0.6256136476012913 0.2704835825253067 0.8781150669044292 T T T 0.4273242586324317 0.3074570044684849 0.4700711620649755 T T T 0.4207141826091932 0.3342981167080869 0.7256496067932674 T T T 0.4230525394820716 0.3401706372793171 0.9866826623584409 T T T 0.3365720718951717 0.3640173962567229 0.3103692831823582 T T T 0.3468131073026067 0.3765038345303814 0.5554779509268420 T T T 0.3337029754534003 0.3597390538358707 0.8155811882962934 T T T 0.5658485330221930 0.5061320387969589 0.2906775051275202 T T T 0.5735535197989590 0.4363806702097967 0.5168141910525718 T T T 0.5659271520307291 0.5214727911677562 0.8042923776931850 T T T 0.5042916576434977 0.6917541604846573 0.4205338233088408 T T T 0.5093178679365700 0.7033128910310038 0.6843894548669304 T T T 0.5026254604039641 0.6959783230209660 0.9261846849909243 T T T 0.4309840534857114 0.5985168553516217 0.4547123797760210 T T T 0.4249587594222717 0.5792373064212006 0.6938693332464279 T T T 0.4234221931773338 0.5843319223366876 0.9464720192313594 T T T 0.4360688127197320 0.5751408647843996 0.3268356601277564 T T T 0.4275048204114102 0.6222039354124885 0.5866860648472275 T T T 0.4358355741722910 0.5779563678233853 0.8304918169049015 T T T 0.4449663359716234 0.6725143892737344 0.3523288068428821 T T T 0.4530047984436233 0.7004448376595573 0.6339100807130551 T T T 0.4490320683372390 0.6850013875594101 0.8634628468750469 T T T 0.5707355145547515 0.6437895474186858 0.3375512976174631 T T T 0.5783387489324371 0.6516670226478239 0.5926220489318038 T T T 0.5674896367370744 0.6521173895536690 0.8373087158668098 T T T 0.6044447530710624 0.5849983740718875 0.4031780852191280 T T T 0.6078271784573046 0.6000421366835792 0.6521894772697446 T T T 0.6063059546826554 0.5954867252817149 0.8974547960733013 T T T 0.4356328237763791 0.5908717912660232 0.2590824082854636 T T T 0.4236311287511348 0.6587399108797360 0.5246503811049742 T T T 0.4289026673261847 0.5975855560355542 0.7633396064412800 T T T 0.3590591869826428 0.6430031037783298 0.4713687702878330 T T T 0.3492265874454573 0.6114286845253539 0.7182691546975501 T T T 0.3481026317753009 0.6224647698962952 0.9651359107817620 T T T 0.4966209385337361 0.6912675853758902 0.4963603724590517 T T T 0.4909534942822707 0.6443851750310663 0.7331080427082468 T T T 0.4989323256712714 0.6330610296901302 0.9782723350977548 T T T 0.5697559791479164 0.7396186369515870 0.4436728292739832 T T T 0.5764566914305207 0.7477516707286039 0.7090589134965031 T T T 0.5673613349307361 0.7434727282311380 0.9512263098966601 T T T 0.3308057453115889 0.7029461401397786 0.4288301953654248 T T T 0.3259752959414903 0.6884757536050200 0.7010016588490191 T T T 0.3229245649734503 0.6914409372451671 0.9322426797151082 T T T 0.3741912610590419 0.7174011527732781 0.3692217846375419 T T T 0.3782201645427268 0.7328215039204233 0.6588041671783152 T T T 0.3735482536122605 0.7224748163977868 0.8813371860634148 T T T 0.6531387948366328 0.7110143202366018 0.4461660782716038 T T T 0.6598752150332854 0.7192228769749786 0.7049528081069358 T T T 0.6518579565153184 0.7174336004079495 0.9492994302283221 T T T 0.5705220211863860 0.6586076881833840 0.2692078118366912 T T T 0.5742608542754243 0.6864434735908287 0.5299781008852874 T T T 0.5610382482029692 0.6703182869495276 0.7696903230177563 T T T 0.6702349986618080 0.6332813162025391 0.4260141279520666 T T T 0.6754171970112690 0.6453069917349328 0.6760032715856056 T T T 0.6711350835323748 0.6436510703478598 0.9218034521225403 T T T 0.4342847241162085 0.4624570796213324 0.4399834315380478 T T T 0.4418633488631943 0.4877367941164401 0.7143634891464589 T T T 0.4357451405869708 0.4807230930317196 0.9605115270543207 T T T 0.5687063065665224 0.5721463357101615 0.2106208620128586 T T T 0.6055876197708808 0.5453438550062357 0.2442908622112848 T T T 0.5981010617166427 0.5225637160787231 0.1982940705829434 T T T 0.5713666433143403 0.5860383497256110 0.7197836296984679 T T T 0.6027800423337372 0.5688729151849367 0.7606201004187584 T T T 0.6071261488328270 0.5379073776154133 0.7179455836467443 T T T 0.4311772797843461 0.4523488612888811 0.2740287058394876 T T T 0.4355498170535474 0.4622405294898377 0.7810492093528582 T T T 0.5845015471691136 0.5289611433688346 0.4529148449266555 T T T 0.6148909713261660 0.4930718096243037 0.4850312484543049 T T T 0.6085451978680512 0.4787050398170622 0.4369361905588157 T T T 0.4312300066594854 0.4098133726671626 0.4945455237019464 T T T 0.6069491759547675 0.5490992230260723 0.9994974218243164 T T T 0.6012432755219937 0.5220287195383828 0.9550164191102908 T T T 0.5725203542261549 0.5731933788137701 0.9628155217717462 T T T 0.4297577628832446 0.4601613004194663 0.0285413059775382 T T T 0.5548171278841683 0.5891009449182963 0.4964695665827862 T T T 0.4384378242372707 0.4956642457874991 0.5580565022777598 T T T 0.6057864280053642 0.5060469887286019 0.5566105678551131 T T T 0.6162832402387803 0.5568978833687200 0.5319668467800723 T T T 0.5975498158011480 0.5566235619716121 0.5796684050043777 T T T 0.4159041793514757 0.5423280647974462 0.5029467546563094 T T T 0.4176173125705429 0.4968126906937733 0.1279277990145777 T T T 0.5809253200439086 0.4922371084921173 0.1230294281532073 T T T 0.4184415688101941 0.4949242019954967 0.3686831274170780 T T T 0.4309824101293201 0.4979098021028129 0.6381554835127023 T T T 0.4197933373587608 0.4974462604971417 0.8818306908772087 T T T 0.5829037035292396 0.4970633228029775 0.3626848171668526 T T T 0.5934811403392146 0.4973475603675994 0.6453202754393086 T T T 0.5833107690808171 0.4945919019472915 0.8782363767764249 T T T 0.4972292378801826 0.4850933206154967 0.0416510997453001 T T T 0.5014081891687997 0.5051596909965091 0.2110634421505450 T T T 0.4988563896073171 0.4774808080212288 0.2864011736041305 T T T 0.5024694082551581 0.4196830938943081 0.5090315760375932 T T T 0.5009316770789716 0.4899837195653337 0.7965380479309054 T T T 0.5056047655794995 0.4788855351171702 0.4479961957610405 T T T 0.5066237556649331 0.5201920942356152 0.7220364184239655 T T T 0.5030347010929193 0.5092704089794674 0.9656510153105109 T T T 0.4841156722087497 0.5690264419770540 0.4965748226876939 T T T 0.5096683830237217 0.5151491342839085 0.5577139222854692 T T T Optimized geometry of initial state with PPh3 ligands. PBE-D3-calculated total energy: -2171.25070934 eV 1.00000000000000 28.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 30.1591999999999985 0.0000000000000000 0.0000000000000000 0.0000000000000000 35.4390174029639908 C Cu H I N P 164 8 144 8 8 8 Selective dynamics Direct 0.4918265301817703 0.3813782997042210 0.1630682242254291 T T T 0.4590907833725948 0.4759687101270181 0.0151966025315213 T T T 0.5523705464881077 0.3613800073849689 0.1007099840723407 T T T 0.4497984614405108 0.3536143324892792 0.0924230738825772 T T T 0.4587142076191364 0.3107943393210792 0.0785668695110839 T T T 0.5794765705119835 0.3784604360467742 0.0708242846539265 T T T 0.5291176980410238 0.3988863261000024 0.1850276829606484 T T T 0.5691606686512369 0.3240655229343507 0.1203622564192860 T T T 0.4534244011883644 0.3602235464927748 0.1809147908629250 T T T 0.4030621311577803 0.3706481839605488 0.0905832913351172 T T T 0.5283369195942444 0.3944357499869320 0.2241065927353062 T T T 0.6222052198962191 0.3582709622809478 0.0601139895137834 T T T 0.4901058040245427 0.3732379443809564 0.2418661982106491 T T T 0.4216265933038973 0.2855060068333920 0.0632835614882643 T T T 0.6385338947208040 0.3209368321928679 0.0795598830088021 T T T 0.6120783138006480 0.3039912117720044 0.1097617760199457 T T T 0.3752189110040764 0.3024551733221977 0.0619535100335189 T T T 0.4526333415883340 0.3563371827045161 0.2202320389735208 T T T 0.3660149338306667 0.3450802131091715 0.0757094665345886 T T T 0.5356469775988609 0.4990676991989565 0.0259096943953017 T T T 0.5058554097492325 0.6123807720249327 0.0902367595697342 T T T 0.5420473090232157 0.5175167648757549 0.2389033028586419 T T T 0.4451159338142484 0.6328074781277363 0.1525479077075789 T T T 0.5476724794623382 0.6419100281344227 0.1599704746075994 T T T 0.5380515857518127 0.6839563119952576 0.1751793960628488 T T T 0.4175197778392232 0.6158742229740169 0.1822552427006178 T T T 0.4692322705994099 0.5938916405866211 0.0681664081856445 T T T 0.4285856464903485 0.6699959631763648 0.1325659993804083 T T T 0.5433109988791778 0.6350892527509618 0.0724852112642079 T T T 0.5951073957212553 0.6264431359796616 0.1595966494410432 T T T 0.4697764555249956 0.5988585495965977 0.0291239156203242 T T T 0.3746155291295470 0.6361881738449917 0.1923884026021943 T T T 0.5069720689874728 0.6217874021594950 0.0115051113516292 T T T 0.5750340763523027 0.7098633047787625 0.1898973504329159 T T T 0.3586369368968461 0.6734054729706540 0.1726376537626312 T T T 0.3855505704104339 0.6901763945078001 0.1426167153369355 T T T 0.6219899843260512 0.6942430423310905 0.1894092303639529 T T T 0.5438537317649488 0.6396578094504468 0.0332265192519783 T T T 0.6319512827191734 0.6525172254657110 0.1741043200433597 T T T 0.4644144581207693 0.4943720237330623 0.2300261812761485 T T T 0.4943016654274449 0.3815296082369418 0.4117886234034908 T T T 0.4941339686383014 0.3819103157451526 0.6630395337006748 T T T 0.4948685355410630 0.3815020262167939 0.9118412713465467 T T T 0.4617647407981055 0.4807363604289607 0.2673355972976545 T T T 0.4590475653130128 0.4765335798495930 0.5151477233486975 T T T 0.4618171768150822 0.4807916775186812 0.7672887260739643 T T T 0.5558581100692939 0.3627868155828303 0.3495657653242230 T T T 0.5539559217596095 0.3619046478724818 0.6003566945553288 T T T 0.5561561486991786 0.3631194124327204 0.8495203903066951 T T T 0.4532994976698324 0.3565147894130465 0.3403120066840745 T T T 0.4511141056750520 0.3536064259341365 0.5927449558845942 T T T 0.4536644953587902 0.3567455944458487 0.8402389665225832 T T T 0.4605984295957462 0.3120073742433991 0.3303373580950849 T T T 0.4601900638062602 0.3104650078318718 0.5796439964885348 T T T 0.4610071126552924 0.3122293555775948 0.8303100073027632 T T T 0.5824879192423716 0.3785720324082956 0.3188688245427611 T T T 0.5810251403904293 0.3788652466810894 0.5703851488902438 T T T 0.5829432849935302 0.3792587053570941 0.8190341774541444 T T T 0.5310870372332476 0.3974010350418056 0.4351837934146923 T T T 0.5311617485203087 0.4000395944057143 0.6849580798066800 T T T 0.5317156708255790 0.3973577573570088 0.9352162348360148 T T T 0.5727304464420382 0.3259320541414329 0.3697942949419880 T T T 0.5711590532729968 0.3250013918095547 0.6203611104393325 T T T 0.5729248055722234 0.3260224034356730 0.8695105110891507 T T T 0.4551435024340845 0.3597146973805980 0.4279843794906492 T T T 0.4564893571114675 0.3595866921413097 0.6808817755210533 T T T 0.4556957540545228 0.3598187096483967 0.9281321270283233 T T T 0.4084680560859928 0.3758888576179780 0.3335142311284120 T T T 0.4043995500907104 0.3705606133965648 0.5902197474108724 T T T 0.4089518500533529 0.3762066179106159 0.8330901839370292 T T T 0.5291523557651259 0.3902582432861522 0.4739622272554499 T T T 0.5308058851916909 0.3951124787609153 0.7239955444874807 T T T 0.5297773588592872 0.3903811640478765 0.9739975661649036 T T T 0.6244000198144565 0.3571949094938296 0.3077768621534793 T T T 0.6239470415626046 0.3588454541867411 0.5598352811033694 T T T 0.6248963501082057 0.3579833100204777 0.8078731765413195 T T T 0.4903066629023640 0.3680936083131699 0.4900428596729458 T T T 0.4933605267652436 0.3726485512363781 0.7417187063272280 T T T 0.4908556736152479 0.3683989418763312 0.9901651685202124 T T T 0.4238754333694257 0.2873517569504400 0.3138445893889655 T T T 0.4234172465853405 0.2848414335750185 0.5643050776064494 T T T 0.4243749350101189 0.2876104128847228 0.8136013561652745 T T T 0.6406362366823684 0.3202045331555167 0.3277332931818221 T T T 0.6405599895312264 0.3218571952282576 0.5796138284026706 T T T 0.6409815205787076 0.3207534001739841 0.8275633388567889 T T T 0.6148972100334104 0.3048130585808651 0.3589078450688710 T T T 0.6142073680444304 0.3050844994160626 0.6099546284757165 T T T 0.6151598061641370 0.3050295163467871 0.8585644159036562 T T T 0.3792810649793941 0.3067343077914798 0.3073674403829866 T T T 0.3770835702318507 0.3017595554406164 0.5621879909389560 T T T 0.3798412100425977 0.3070356821131127 0.8070042250658216 T T T 0.4532006426247145 0.3531284756149454 0.4670372088688559 T T T 0.4561967955945748 0.3550247289747230 0.7201346786711408 T T T 0.4537171339960731 0.3533787466994648 0.9671973748070140 T T T 0.3716850786731772 0.3510432813963331 0.3173513555910142 T T T 0.3676480041498031 0.3446580010873322 0.5752577158346254 T T T 0.3722336021936837 0.3513714310868313 0.8168362487850865 T T T 0.5390744027889787 0.5027707446600520 0.2761520752769962 T T T 0.5357560187426920 0.4991108132850216 0.5257505410814727 T T T 0.5391688477120171 0.5027263522260247 0.7760668145888392 T T T 0.5074392850817855 0.6113434635262096 0.3401149362726494 T T T 0.5058538829457194 0.6126346104562703 0.5902722131728767 T T T 0.5077401203909560 0.6112606412989245 0.8403100012767900 T T T 0.5401203102630324 0.5137100242519269 0.4885787462251442 T T T 0.5421290032231217 0.5175460413450601 0.7388463500139288 T T T 0.5400060792160916 0.5137180158724809 0.9887297645648664 T T T 0.4459489068185271 0.6299581071160435 0.4023249085637229 T T T 0.4451438019787814 0.6333234272487138 0.6524607972140437 T T T 0.4462770959634603 0.6298183543387190 0.9024958705676227 T T T 0.5478473834780906 0.6389485746188400 0.4109716485518191 T T T 0.5476252947375071 0.6421089348877499 0.6600778083316308 T T T 0.5483543593461850 0.6389146694709744 0.9110611147335049 T T T 0.5374569356795481 0.6811367460729278 0.4255561189611616 T T T 0.5377779532051790 0.6839417751300757 0.6756220117431022 T T T 0.5379170872121593 0.6809250747132966 0.9259889843668412 T T T 0.4197205801297553 0.6140866248261877 0.4331739924847630 T T T 0.4178380757215396 0.6168106800665749 0.6824777947912049 T T T 0.4200145925096584 0.6138956874839065 0.9333226475583862 T T T 0.4703377860007232 0.5952015574121706 0.3172160072168517 T T T 0.4694357984694378 0.5938755287636636 0.5681667290857063 T T T 0.4706226039574540 0.5948553779753316 0.8175627276370107 T T T 0.4284858706180539 0.6664516386642856 0.3819392881839749 T T T 0.4286456545670712 0.6704591492200527 0.6323918075714662 T T T 0.4287132629904301 0.6662347794428657 0.8820855266069656 T T T 0.5458439506508801 0.6338170207139795 0.3233881774552662 T T T 0.5431930815942460 0.6356024447807487 0.5726298580471756 T T T 0.5459154925116889 0.6338805010686618 0.8234075013882877 T T T 0.5950959677097155 0.6232380261463831 0.4130220959282428 T T T 0.5951193454385806 0.6268387813849092 0.6597254515774759 T T T 0.5957032623918967 0.6233662065607314 0.9125797495018881 T T T 0.4711859445936878 0.6025186882932264 0.2784501382305415 T T T 0.4702028998433818 0.5987397761650045 0.5291137509456019 T T T 0.4711582284449709 0.6022182376112127 0.7787888975734396 T T T 0.3774683111535632 0.6349280521028525 0.4442263149320683 T T T 0.3753426019437658 0.6376428237342298 0.6929690100733416 T T T 0.3776473057370185 0.6345964534420199 0.9442890339048109 T T T 0.5092628160979131 0.6252794439930935 0.2619125318333778 T T T 0.5073290153331672 0.6218110993892636 0.5115501768826126 T T T 0.5089524314689994 0.6251880128021544 0.7620740840562286 T T T 0.5733200220354326 0.7067960141991354 0.4421711272673201 T T T 0.5745938620294444 0.7097970118637623 0.6906199558007544 T T T 0.5739434894064435 0.7065863414497591 0.9423498739309150 T T T 0.3604870599770204 0.6714465980159906 0.4240123277450671 T T T 0.3593676789487589 0.6748165158869589 0.6731382063169464 T T T 0.3605802977921579 0.6710364735359201 0.9240354020293640 T T T 0.3859516407449588 0.6870031035383918 0.3927365563518547 T T T 0.3859334920890343 0.6910321700441604 0.6427060295581041 T T T 0.3860393200739725 0.6866214999042659 0.8927781665733351 T T T 0.6201247791723936 0.6909404645276331 0.4441480138262228 T T T 0.6216719474993777 0.6944479898220662 0.6901104615437612 T T T 0.6208284109140177 0.6908762997245614 0.9438078073882022 T T T 0.5467623805988269 0.6405632624042013 0.2843659993216840 T T T 0.5439425267068242 0.6399819100440526 0.5333533991124528 T T T 0.5465184809511245 0.6406456905336789 0.7843769925679035 T T T 0.6308686163044199 0.6491077106249847 0.4293821809714021 T T T 0.6318348875666301 0.6528947574103102 0.6744938942218525 T T T 0.6316586518165228 0.6492629194398639 0.9286741079948341 T T T 0.4630135341586580 0.4902087881916236 0.4779126873036906 T T T 0.4644581603204167 0.4944377282825524 0.7299784408927780 T T T 0.4630998785921083 0.4896445143957480 0.9779460803981936 T T T 0.5866854227184890 0.5386182803679000 0.2247768338981153 T T T 0.5868066466538305 0.5386270885690779 0.7247276572437635 T T T 0.5853185535782396 0.5347749013490887 0.4756770201402110 T T T 0.5849086910883208 0.5353373878100394 0.9758534674271082 T T T 0.4930763655016880 0.4598910125762835 0.0937315025161834 T T T 0.5046328064908041 0.5347040203859015 0.1612310821799494 T T T 0.4975985071109162 0.4625002229954274 0.3444760555868632 T T T 0.4935845571104109 0.4600763762605573 0.5935119086968491 T T T 0.4978092756471997 0.4626879504597139 0.8444352101032858 T T T 0.5054043554247243 0.5315249790990849 0.4100863840094395 T T T 0.5047350521988792 0.5350056959285490 0.6612653365255030 T T T 0.5056119074860238 0.5314402637892588 0.9102906974135280 T T T 0.4291441332698123 0.2524307593473169 0.0522999499489148 T T T 0.3463131689207994 0.2826046402651719 0.0501150192801216 T T T 0.4303687910067962 0.2529859999216155 0.3057246708442510 T T T 0.4311698043833532 0.2515295602122970 0.5539506936601253 T T T 0.4307638090167751 0.2531664403738638 0.8056499202271213 T T T 0.3506583868174021 0.2875429211010156 0.2943357533075453 T T T 0.3483748243268566 0.2816333900168948 0.5503377872070344 T T T 0.3512566639410742 0.2877965288213908 0.7939801332330553 T T T 0.4947845611348854 0.2972106576256424 0.0793619074975805 T T T 0.5670804386810389 0.4084449619658706 0.0566221971237636 T T T 0.5585570100192797 0.4162690058547323 0.1712980393898887 T T T 0.5488475684162797 0.3110084504385448 0.1441688636867507 T T T 0.4241722970337489 0.3466577769294613 0.1642084729408988 T T T 0.3960019337605029 0.4041839237063967 0.1008915866023096 T T T 0.5576647043869102 0.4079135746925772 0.2408011272162606 T T T 0.6430648314672717 0.3720148050879628 0.0369090555677232 T T T 0.4893935149712224 0.3631670957282365 0.0205484697150313 T T T 0.6721629346804449 0.3053350727970189 0.0714875176913337 T T T 0.6250134359165398 0.2751293067244043 0.1252619869717375 T T T 0.4227217908396073 0.3398705750445169 0.2341078805745511 T T T 0.3299097201823816 0.3586414816925811 0.0746747639864168 T T T 0.5651522152846832 0.5032017841913955 0.0457692744653382 T T T 0.5015496649568230 0.6964994508565433 0.1758088169447348 T T T 0.4297318881193559 0.5860998545272719 0.1968902878600835 T T T 0.4405215369541746 0.5752709418268497 0.0816971941249656 T T T 0.4492721860887663 0.6828860228698866 0.1089038545741993 T T T 0.5719668930139679 0.6496584949086538 0.0892192755169441 T T T 0.6028516292127473 0.5936008983438767 0.1480439861396139 T T T 0.4410096575425663 0.5844990289840306 0.0123579331813957 T T T 0.3534831234786251 0.6227242803850560 0.2155656684512129 T T T 0.5098627041501563 0.6309139999374980 0.2315670469964132 T T T 0.5669789485597460 0.7423493937557746 0.2018633562049289 T T T 0.3249099650467453 0.6890843951566531 0.1803752345409637 T T T 0.3729194944097513 0.7189856756824147 0.1268895692121714 T T T 0.6507574720064854 0.7144779445862545 0.2010083102646468 T T T 0.5729198366392364 0.6575453327628786 0.0194959189966518 T T T 0.6685358174383585 0.6400698363812639 0.1736320440276804 T T T 0.4343095633934052 0.4900420846117496 0.2107913561621672 T T T 0.4953817737745750 0.2966714666486135 0.3349010786938211 T T T 0.4962532732050530 0.2969221148217491 0.5810225002609890 T T T 0.4957216425254932 0.2968357129771425 0.8350287427041225 T T T 0.5701717446197806 0.4081915701268615 0.3040708565676636 T T T 0.5683935966859396 0.4085390930632857 0.5558527881195396 T T T 0.5707886620418124 0.4091215335023936 0.8045347340101093 T T T 0.5611111739305369 0.4153530197458759 0.4227960307383682 T T T 0.5599904616361756 0.4182647419087961 0.6712127586710372 T T T 0.5616705766261957 0.4153728955390281 0.9227964653592403 T T T 0.5529770196427023 0.3139373314518296 0.3942743055684823 T T T 0.5509691148509875 0.3120952302467701 0.6442911376074476 T T T 0.5530594861496725 0.3138080359256932 0.8938730032230198 T T T 0.4262793203830106 0.3475959613786304 0.4101019302728945 T T T 0.4275620844049961 0.3454489274811660 0.6641520955151984 T T T 0.4268410086817548 0.3476174385324844 0.9102720156067953 T T T 0.4025850838715092 0.4105860868474888 0.3410541564692872 T T T 0.3970635951264732 0.4042232830347668 0.6000456273227375 T T T 0.4031331915959401 0.4109541943408274 0.8405735736644264 T T T 0.5582431134343764 0.4021266861267160 0.4917515628590856 T T T 0.5598853039789493 0.4090859892011246 0.7406349808422830 T T T 0.5588087590622375 0.4024448480042254 0.9917523278179787 T T T 0.6445718112009464 0.3696325833404040 0.2836672907997659 T T T 0.6446565396346202 0.3724327735875754 0.5364698139179399 T T T 0.6452362651382789 0.3707214591196173 0.7839487752715788 T T T 0.4893800243421971 0.3698531841179848 0.2724280938025637 T T T 0.4888941366478018 0.3625477948025773 0.5203932043624773 T T T 0.4930438393738652 0.3688754308073595 0.7722594780036481 T T T 0.6735218242260614 0.3035763561308265 0.3192151927464114 T T T 0.6742798214494015 0.3063577055275316 0.5716221248568467 T T T 0.6738904902711900 0.3042222784094294 0.8190101498649849 T T T 0.6277676684213840 0.2762817404805548 0.3748896225521500 T T T 0.6273340244515755 0.2764797458490577 0.6256945594807324 T T T 0.6280009997768926 0.2763566558911134 0.8743658495077375 T T T 0.4227080444495283 0.3360869221739607 0.4795858500517557 T T T 0.4269710882991031 0.3375519258339412 0.7340257607304373 T T T 0.4231591138031315 0.3364376923579699 0.9797377986162097 T T T 0.3370713694988738 0.3665571570552236 0.3122458538396271 T T T 0.3314885972021507 0.3580372332538382 0.5738464076278269 T T T 0.3376652982693014 0.3668755037742056 0.8116430951850723 T T T 0.5694365216539343 0.5063834645446916 0.2952101717035512 T T T 0.5653463872751268 0.5031320030134729 0.5455154789761127 T T T 0.5695061775503912 0.5063206020918218 0.7951608523128364 T T T 0.5010615953206349 0.6938829020562772 0.4244511420660001 T T T 0.5012052769912777 0.6963119617422412 0.6763173726825890 T T T 0.5014341960506784 0.6935430380831262 0.9252338705558227 T T T 0.4325266382587168 0.5847316412197554 0.4480524024665523 T T T 0.4299342637199862 0.5869795074288234 0.6970611185258675 T T T 0.4328046008105133 0.5845770058409352 0.9482818905953000 T T T 0.4408538250313170 0.5768548955862771 0.3299280709547839 T T T 0.4407806228088364 0.5751965792240005 0.5816694279783263 T T T 0.4413937991562671 0.5763219362857099 0.8304560788262469 T T T 0.4481014042264613 0.6785585126713853 0.3574159395976363 T T T 0.4491479344752097 0.6830433568325713 0.6085027503507285 T T T 0.4482405696105020 0.6783853672184331 0.8575338438133230 T T T 0.5748446066029698 0.6465578886364303 0.3408355298511715 T T T 0.5715914286869973 0.6504425390979531 0.5894634111297049 T T T 0.5749922466108536 0.6468011032093645 0.8406663267745712 T T T 0.6035589405733601 0.5903693662346112 0.4019562212204255 T T T 0.6030832986273014 0.5941968384759854 0.6479168087657329 T T T 0.6041036455056985 0.5905685773853112 0.9012819938703086 T T T 0.4419964634247145 0.5902185040070386 0.2610085724777970 T T T 0.4416429658305611 0.5841717515306406 0.5122703284160522 T T T 0.4418536181691688 0.5898243007601772 0.7614965051352030 T T T 0.3574690192471562 0.6222968059264977 0.4683640980026840 T T T 0.3544560446253580 0.6245138562984176 0.7164145820257660 T T T 0.3576917595370527 0.6220095951944586 0.9684748289248710 T T T 0.5077993710074492 0.6255870541975145 0.4809963653941002 T T T 0.5091932103618541 0.6309450132660888 0.7317206952331528 T T T 0.5072180984787673 0.6257023695322476 0.9809763848549716 T T T 0.5643724852977602 0.7392709302762697 0.4537001243215055 T T T 0.5662932046901653 0.7421034419254604 0.7028204233899925 T T T 0.5650985461347579 0.7388941520378929 0.9542740668873636 T T T 0.3272641200015153 0.6875988679994157 0.4323912871829733 T T T 0.3259929719308362 0.6909269806926085 0.6811688998469352 T T T 0.3273007029431555 0.6871101604847688 0.9323743466652393 T T T 0.3726476840254062 0.7152518386454566 0.3766333700297402 T T T 0.3733919404400128 0.7198080861433985 0.6269100041776400 T T T 0.3726705403223253 0.7147809890703722 0.8765673904452778 T T T 0.6480420473038959 0.7109181789033857 0.4572623068083279 T T T 0.6502782636272065 0.7147161068678821 0.7019150368891941 T T T 0.6488003638361192 0.7109622820096602 0.9567517228356804 T T T 0.5766172927312102 0.6581433277418282 0.2714624064984136 T T T 0.5729683704275147 0.6579916592138382 0.5196776892902035 T T T 0.5761722363988365 0.6584417530729881 0.7713442115965455 T T T 0.6672199319016299 0.6362359369174654 0.4308916868797224 T T T 0.6684646613480107 0.6405407652109900 0.6740456209624021 T T T 0.6680599790176434 0.6364880845768870 0.9299053505301413 T T T 0.4336983738330901 0.4857724525934234 0.4579575503036333 T T T 0.4343540530354171 0.4901302386002114 0.7107230711617949 T T T 0.4338247093797175 0.4850508698157525 0.9579893580887147 T T T 0.5794996508377318 0.5730229512187791 0.2163291711747606 T T T 0.6143862810156759 0.5386747149324141 0.2466222783825355 T T T 0.5996738381015717 0.5212256648142448 0.1995100343812814 T T T 0.5797734306022301 0.5731296963926072 0.7164711878348030 T T T 0.6146363002313388 0.5385011310718475 0.7464618587046280 T T T 0.5997603463262164 0.5214671931429237 0.6993136135014338 T T T 0.4291328119335534 0.4664026018619912 0.2788368327834841 T T T 0.4292356437220521 0.4664017159615133 0.7787735557148897 T T T 0.5788314305382002 0.5692998753926336 0.4672822934432679 T T T 0.6120744498449554 0.5345622898690318 0.4982131781729016 T T T 0.5992513188014165 0.5174383923740210 0.4507121709897051 T T T 0.6111533297934489 0.5367496470998903 0.9987428064823600 T T T 0.5999341084562338 0.5174164345702722 0.9515381689274922 T T T 0.5774885539463581 0.5693142056532255 0.9663144021618887 T T T 0.4261475327746082 0.4619363886437434 0.5258293945913484 T T T 0.4262631465073451 0.4611012359753850 0.0258389116805272 T T T 0.4217200725237759 0.4979842603333594 0.1304893256556248 T T T 0.5764208673874872 0.4961753874060557 0.1232706960922599 T T T 0.4222093077277702 0.4979928523293177 0.3784927619310848 T T T 0.4221136760960992 0.4978276628900631 0.6304704780814271 T T T 0.4224578146560886 0.4980470252234278 0.8786113312592989 T T T 0.5808023197635810 0.4958847533322441 0.3736645677911971 T T T 0.5768116292049835 0.4971446112260944 0.6228670652416953 T T T 0.5809232650284540 0.4959566799162468 0.8738106524652818 T T T 0.4956427566911891 0.4804714760901129 0.0398868766837842 T T T 0.5040485069690323 0.5131807782580571 0.2151874363938499 T T T 0.4993825593040309 0.4846025915513844 0.2910325426213609 T T T 0.4956533806813487 0.4808004816844020 0.5398002230683329 T T T 0.4994601962213691 0.4846117828517625 0.7909810220929601 T T T 0.5030510396562476 0.5093411581110038 0.4639696109612624 T T T 0.5041167530845434 0.5132602370517712 0.7151353985414121 T T T 0.5030212482895779 0.5090539656099737 0.9640950003995183 T T T 0.4963345250242059 0.3897076109896266 0.1120995247717068 T T T 0.5013589948432753 0.6046258807338954 0.1414023429579632 T T T 0.5000751175039559 0.3917029471337083 0.3611368864576211 T T T 0.4978281704718789 0.3900451932704274 0.6119833886731694 T T T 0.5003580137656108 0.3918908972225434 0.8611966588856423 T T T 0.5022306927545122 0.6018973136841413 0.3910093731116704 T T T 0.5012909653885587 0.6049029145995397 0.6414062372016157 T T T 0.5026536426455114 0.6018005146831037 0.8912391001934878 T T T Optimized geometry of initial complex with PPh3 ligands. PBE-D3-calculated total energy: -2254.91620629 eV 1.00000000000000 28.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 30.1591999999999985 0.0000000000000000 0.0000000000000000 0.0000000000000000 35.4390173999999973 C Cu H I N P 169 8 150 8 10 8 Selective dynamics Direct 0.4921330977579293 0.3819261377330356 0.1628932292848291 T T T 0.4593136363185075 0.4760508829204638 0.0149410416081173 T T T 0.5524073400235522 0.3618103088725118 0.1003671845249187 T T T 0.4497840451236199 0.3539362874853948 0.0924287421740773 T T T 0.4585870390416893 0.3107923952551309 0.0792853423969948 T T T 0.5796119695159059 0.3787811058127383 0.0704753568150929 T T T 0.5300858710319595 0.3982026876517584 0.1848788469079907 T T T 0.5690123037151547 0.3244110601376817 0.1200004239663378 T T T 0.4531290965451483 0.3616660450248927 0.1807167699122715 T T T 0.4031554600628967 0.3711343963213030 0.0900613031585204 T T T 0.5293390920008214 0.3933223412102929 0.2239230741663127 T T T 0.6221599890568897 0.3582741541044084 0.0597057270463982 T T T 0.4905814789906518 0.3728920222959853 0.2416078509452385 T T T 0.4215250364599433 0.2853779321054700 0.0641384923215390 T T T 0.6381907936198571 0.3207886959040443 0.0790824046595837 T T T 0.6117188237448647 0.3040542072346175 0.1093599670662446 T T T 0.3752150023093330 0.3024879332472097 0.0623038128453926 T T T 0.4524273892987695 0.3573252006346860 0.2199928189912718 T T T 0.3661120445967032 0.3454301547146473 0.0753459652247368 T T T 0.5352154154585862 0.5006735675594367 0.0258851602866408 T T T 0.5036709764916388 0.6118569089606632 0.0898430055227631 T T T 0.5404422424643359 0.5174251551212612 0.2387727535953510 T T T 0.4446473068065157 0.6327728908131361 0.1527554143770716 T T T 0.5475706074746961 0.6408920402681788 0.1593157684595749 T T T 0.5379658678259233 0.6820491618058472 0.1761575693739925 T T T 0.4166129941256528 0.6158538374271795 0.1822022526830631 T T T 0.4655342292685238 0.5948641838411093 0.0684749264680355 T T T 0.4286289870197876 0.6702488923852807 0.1328813607300433 T T T 0.5414314078256317 0.6332648198798249 0.0713230396903797 T T T 0.5951928585683164 0.6259199965110874 0.1576480043709954 T T T 0.4649636242526149 0.5998912542510916 0.0294166327266290 T T T 0.3738279115000904 0.6365021849072765 0.1922415396909118 T T T 0.5025328376060423 0.6214523237315254 0.0110802656104940 T T T 0.5750531487418311 0.7076688565331103 0.1910652260208855 T T T 0.3583549189311404 0.6739475664913496 0.1725523501460208 T T T 0.3856857830614386 0.6906745282150341 0.1427561120923949 T T T 0.6222082404082813 0.6927231689436444 0.1891043033107273 T T T 0.5408281522197367 0.6379055912469043 0.0320583410603418 T T T 0.6321507786211101 0.6518041907103260 0.1722558338845744 T T T 0.4635625157942291 0.4925367274817121 0.2293449462313039 T T T 0.4947054681827489 0.3809362904768819 0.4119618116542467 T T T 0.4952503319789055 0.3819722429918183 0.6635235744345866 T T T 0.4948593076462694 0.3814861386178938 0.9119993207886107 T T T 0.4607936118516361 0.4788973827375114 0.2666475100156380 T T T 0.4588748713651961 0.4760729567684656 0.5152229092065392 T T T 0.4622180889978882 0.4800791271533071 0.7668599778749178 T T T 0.5555180653989933 0.3624927292491688 0.3492453200294345 T T T 0.5547788399766056 0.3622246073802765 0.6006142232286682 T T T 0.5558522603286300 0.3629292794936879 0.8494147566236644 T T T 0.4529355389634373 0.3557446924518624 0.3405781424935883 T T T 0.4521042849467554 0.3542182260642495 0.5928797635444832 T T T 0.4531331847536120 0.3565030737391564 0.8406271044817868 T T T 0.4597847667017387 0.3111196361656330 0.3306468659670217 T T T 0.4602587974492814 0.3106169368454236 0.5805968772121842 T T T 0.4597052925528360 0.3117095047457809 0.8311800273776734 T T T 0.5823980976402167 0.3796573804493471 0.3192252680191976 T T T 0.5815671939728212 0.3789580912250695 0.5703919894015447 T T T 0.5828448903420130 0.3797879343125463 0.8193246275860304 T T T 0.5323437390789252 0.3960156230527427 0.4349070919628256 T T T 0.5326224767871220 0.3995724769682146 0.6854117936319416 T T T 0.5326486775648879 0.3961555391292712 0.9349585414329274 T T T 0.5723059706869655 0.3249026682202732 0.3685474118847352 T T T 0.5719617737811816 0.3253339980277075 0.6206313932578150 T T T 0.5724648631690318 0.3254186720487360 0.8688993482313652 T T T 0.4549798683209292 0.3605932892096820 0.4287486768264656 T T T 0.4573532441343109 0.3601583077653143 0.6815226179340208 T T T 0.4548961540848854 0.3615086775993626 0.9287511593505834 T T T 0.4084111500843317 0.3756050224292316 0.3335189493717654 T T T 0.4061893738417391 0.3725102189863448 0.5888010973923061 T T T 0.4087602205327764 0.3764851407239246 0.8332200324566720 T T T 0.5305779094028088 0.3898210642546088 0.4738304390577123 T T T 0.5324268380552302 0.3943990448566735 0.7244476356221081 T T T 0.5307624103269247 0.3900241842851280 0.9738802942996984 T T T 0.6246950492789919 0.3590686726505170 0.3079408559390230 T T T 0.6242231928422179 0.3586739351326264 0.5595878209167852 T T T 0.6250148549721941 0.3589306392717194 0.8081255536523524 T T T 0.4910921595157079 0.3692463994056502 0.4904669329842292 T T T 0.4948002864659468 0.3723156395432183 0.7422912946762669 T T T 0.4910295324073675 0.3698312029202947 0.9904923510479392 T T T 0.4228296481491400 0.2868996706458635 0.3140410899985253 T T T 0.4233076704731046 0.2858935095413661 0.5644855121169229 T T T 0.4226023879283806 0.2874557630210660 0.8147682709880093 T T T 0.6409162282045975 0.3214333898235488 0.3270157480785532 T T T 0.6408787435371470 0.3217409706721800 0.5793943062390917 T T T 0.6411016337108122 0.3214081611171712 0.8274416920155538 T T T 0.6148099151992613 0.3045202770365258 0.3574101699060818 T T T 0.6148279467277206 0.3052432909766241 0.6100170268039438 T T T 0.6149550855330976 0.3048819677853922 0.8579826932854682 T T T 0.3785263119794539 0.3067787198712730 0.3074126792312309 T T T 0.3777360548107265 0.3042193084104221 0.5607390328988932 T T T 0.3784498030732023 0.3074833388614684 0.8077747171054193 T T T 0.4532341622724418 0.3548911215091989 0.4679024886438323 T T T 0.4571535685760897 0.3554733235897920 0.7208074673594558 T T T 0.4530616677802218 0.3558196600643199 0.9679150153506666 T T T 0.3714066537163903 0.3511667116036091 0.3172801253583544 T T T 0.3692285045698597 0.3475537415534290 0.5730636521221096 T T T 0.3716183030904537 0.3520697300674164 0.8171142565663574 T T T 0.5372963889852096 0.5027876783770989 0.2760403370127525 T T T 0.5354501981102715 0.4994708747215687 0.5250230979970066 T T T 0.5390493261299194 0.5034657646831776 0.7756068697486809 T T T 0.5042850220956433 0.6100491156866734 0.3389586420641676 T T T 0.5020768797822835 0.6147249941331533 0.5897645289044871 T T T 0.5071986034165495 0.6108586148490952 0.8399307131461198 T T T 0.5391032526744418 0.5139862723936571 0.4877625575467618 T T T 0.5416921155061876 0.5182628279218680 0.7383106251052438 T T T 0.5395976816874108 0.5149441453532629 0.9885987042043343 T T T 0.4453968758481779 0.6294863681409938 0.4019990406336881 T T T 0.4440664653133123 0.6336242232915944 0.6533029512117251 T T T 0.4468372414935628 0.6297082419978847 0.9026961343249779 T T T 0.5478175546350880 0.6394401449007601 0.4080200385922120 T T T 0.5470402348459843 0.6414603478883182 0.6587427500248071 T T T 0.5493626882047470 0.6383805806870769 0.9100555926067745 T T T 0.5375925980973217 0.6812124141510794 0.4235118111100508 T T T 0.5381268781218820 0.6816694779462610 0.6774000630288980 T T T 0.5395554338112974 0.6798294911320828 0.9263157819553764 T T T 0.4181603966635505 0.6122807684418204 0.4317521608082893 T T T 0.4162286354431748 0.6160042760148086 0.6825592783806699 T T T 0.4202766946535863 0.6127058611584737 0.9329329790712221 T T T 0.4659958475216128 0.5936741463302336 0.3174213485584270 T T T 0.4705236606971683 0.5900538317202082 0.5672411525876839 T T T 0.4689765764430393 0.5955741654282586 0.8177487938669862 T T T 0.4287411303226780 0.6670291958144707 0.3825626720742450 T T T 0.4280516971206299 0.6716099820479846 0.6341934894952947 T T T 0.4294923269993072 0.6668300180599634 0.8830450352369908 T T T 0.5418678269300007 0.6320839056992775 0.3207471286584263 T T T 0.5308480059695591 0.6472208882939567 0.5729167986340101 T T T 0.5460015507437236 0.6318263529080116 0.8223495003195450 T T T 0.5957342674829784 0.6253229384272286 0.4063838569230134 T T T 0.5945710047535654 0.6271876379886201 0.6543040630333149 T T T 0.5968921903362073 0.6231908024752650 0.9093473096155651 T T T 0.4650910464281023 0.6000377825451315 0.2785207200876333 T T T 0.4674813457092534 0.5981747567175185 0.5286423593761688 T T T 0.4692119049246954 0.6020169689112256 0.7788328872267535 T T T 0.3755941431651650 0.6327053291263325 0.4426465652706000 T T T 0.3734907091326664 0.6363901139474141 0.6931644781356157 T T T 0.3776359203221971 0.6328477138496086 0.9439967136319795 T T T 0.5024927181682478 0.6221946663361306 0.2604900250192590 T T T 0.4961132275531161 0.6306117690148250 0.5119060017061960 T T T 0.5077845181981367 0.6230866908118180 0.7614431269045102 T T T 0.5743843061681565 0.7083059666726854 0.4369521638819578 T T T 0.5759422600865159 0.7069494122292505 0.6915874459100739 T T T 0.5763088626446990 0.7053097368957586 0.9418634945558993 T T T 0.3594143617625308 0.6701929374653242 0.4233735521690984 T T T 0.3579666024237657 0.6743391883167444 0.6742126267751357 T T T 0.3607189432203595 0.6698744141242129 0.9244423172308402 T T T 0.3859463030202484 0.6871804841233935 0.3932075665669528 T T T 0.3851958702464448 0.6918055502435160 0.6446430399332530 T T T 0.3866457086606361 0.6867636896651343 0.8939158276859829 T T T 0.6218312291229631 0.6942289311861095 0.4349169544815925 T T T 0.6229860234003327 0.6925595706426374 0.6870914966913831 T T T 0.6233787618926756 0.6899796704019806 0.9410302589210796 T T T 0.5409354015957412 0.6380087526543513 0.2816232468318781 T T T 0.5277746772050272 0.6550521324966542 0.5340957874079810 T T T 0.5462481190742884 0.6377125308079511 0.7832142182441397 T T T 0.6323511889746559 0.6526523693418312 0.4195242538012965 T T T 0.6321961217337015 0.6526970221486909 0.6682312974965077 T T T 0.6335966285082246 0.6489260139080326 0.9245354801200931 T T T 0.4621575895183213 0.4896054226760391 0.4778859663992548 T T T 0.4645053567466554 0.4938601022022599 0.7295709649809720 T T T 0.4632913210425810 0.4894380048251434 0.9776222233031880 T T T 0.5847404082004546 0.5393152779010559 0.2248619079767566 T T T 0.5859240342189336 0.5399363636464951 0.7239641728002670 T T T 0.5837008810858489 0.5356128531331817 0.4741972875986274 T T T 0.5841633574700856 0.5372263349856530 0.9756885278869509 T T T 0.6505708105548231 0.6279732546346434 0.5172116570479878 T T T 0.7302546988765388 0.6384636679004032 0.5256929216859083 T T T 0.7293569414643163 0.6124527804989693 0.5585927628329069 T T T 0.6489894578127046 0.6026895701129132 0.5502766472188901 T T T 0.7737685206950465 0.6029948811693369 0.5809368491912873 T T T 0.4930537583819130 0.4603810749269299 0.0934764005138497 T T T 0.5038160826837212 0.5340690604065427 0.1609027268006570 T T T 0.4966013219928374 0.4617121794513196 0.3443032558303412 T T T 0.4946746179129069 0.4603484171529069 0.5935678627351560 T T T 0.4981992523348102 0.4624689571205561 0.8442313485466003 T T T 0.5044217877771862 0.5311288687629711 0.4095351380543531 T T T 0.5038864626725288 0.5349326358110331 0.6605390535417007 T T T 0.5057548791941078 0.5310456670388995 0.9097156076512828 T T T 0.4290023376186993 0.2520636813374719 0.0536926273346494 T T T 0.3463426899619557 0.2825400422199660 0.0504932925961129 T T T 0.4287711771355232 0.2523700790010601 0.3061478363589533 T T T 0.4303044397173765 0.2522075324801371 0.5547196363695041 T T T 0.4283875013935413 0.2527936656105710 0.8072395646747906 T T T 0.3497228011819259 0.2877944402589488 0.2944152911278645 T T T 0.3489615742777097 0.2848395438422991 0.5481593944154911 T T T 0.3496071966619547 0.2884918838541009 0.7948365274604167 T T T 0.4945814129034011 0.2970803721169260 0.0804837761191193 T T T 0.5674213380841470 0.4088332708509044 0.0562523480171638 T T T 0.5600446854650304 0.4149356173393527 0.1712552467619585 T T T 0.5486770250547612 0.3114861755436893 0.1438428399265654 T T T 0.4234064655786574 0.3490456463263086 0.1639861556933590 T T T 0.3961912782207185 0.4049288398777799 0.0997875280188105 T T T 0.5592065857588062 0.4056800224552236 0.2406310781014042 T T T 0.6430323943506424 0.3718232703352606 0.0364100376162214 T T T 0.4895645342925394 0.3651465642697620 0.0209430088272651 T T T 0.6715875530347168 0.3048491966412389 0.0708591604519962 T T T 0.6244088501463847 0.2750472956172522 0.1247916318667485 T T T 0.4220927372384981 0.3415068103358531 0.2338498374588940 T T T 0.3300977353600862 0.3591554826247923 0.0738534922346455 T T T 0.5643629515155747 0.5056656024203571 0.0458874725216348 T T T 0.5013334168981277 0.6940962568921973 0.1780062162569011 T T T 0.4283370654594126 0.5858094950874724 0.1966485294917873 T T T 0.4363653975141912 0.5774841394477929 0.0825786444212905 T T T 0.4496899532199832 0.6831880097504175 0.1094320371101048 T T T 0.5712841438369926 0.6466489711289617 0.0874410456656367 T T T 0.6029567743975045 0.5935857742254902 0.1451365298485177 T T T 0.4349100974526605 0.5868714309201308 0.0132666736105358 T T T 0.3523330282637906 0.6230167040593340 0.2152072908420385 T T T 0.5017289892767771 0.6271124870641953 0.2300704832100257 T T T 0.5668877707197086 0.7393915021560193 0.2043704876462283 T T T 0.3246991182855783 0.6898492529484320 0.1801180448161182 T T T 0.3734938166462154 0.7196736825744546 0.1270701469867230 T T T 0.6510854860530305 0.7127561498028556 0.2007853387359539 T T T 0.5702826349242857 0.6545662319474614 0.0177204085402448 T T T 0.6688141156255210 0.6396863258310811 0.1707548464320645 T T T 0.4338064194722063 0.4875912305937027 0.2098796353316858 T T T 0.4943064750337621 0.2953457657858928 0.3353958282043275 T T T 0.4957542610436628 0.2960531107475500 0.5830987460458026 T T T 0.4941137554270278 0.2958063769025940 0.8361097593862644 T T T 0.5701087293563100 0.4098281027253048 0.3052818973691038 T T T 0.5689121441711283 0.4086640205035918 0.5559065396187427 T T T 0.5707107186099707 0.4099238828236043 0.8052244563879618 T T T 0.5627880864377568 0.4129059123527246 0.4221162984346201 T T T 0.5616896375186110 0.4175472988868235 0.6717021856026938 T T T 0.5632675052594943 0.4127544256870052 0.9221578676527101 T T T 0.5523303889025246 0.3118690120041983 0.3925492943239700 T T T 0.5519860491910713 0.3126324286233933 0.6447535560399585 T T T 0.5523875795161038 0.3126531770454868 0.8929495555679906 T T T 0.4255258299525746 0.3488587193083084 0.4112554886101806 T T T 0.4280608081983577 0.3465593345878763 0.6648726390955293 T T T 0.4253050850800597 0.3500982470819379 0.9112376008549696 T T T 0.4030103984863010 0.4103994652394214 0.3409755005144475 T T T 0.3996931577712117 0.4065699491506116 0.5980096046891188 T T T 0.4035840347523189 0.4114381965725221 0.8402738125152417 T T T 0.5601621222233637 0.4012972806589657 0.4913046143393460 T T T 0.5618104898300811 0.4079262945080158 0.7410403686375295 T T T 0.5604544748407484 0.4012938077985357 0.9913340548924268 T T T 0.6452255540664091 0.3727115669666619 0.2844954755249325 T T T 0.6447040200770413 0.3720154316979833 0.5359841983466799 T T T 0.6455883760753348 0.3722555925588258 0.7845699170534692 T T T 0.4900110566173740 0.3691243468291981 0.2721498850821089 T T T 0.4897404871108956 0.3644966579772133 0.5209113347546401 T T T 0.4946980992165178 0.3683120753171631 0.7728162972652990 T T T 0.6741598306084919 0.3054993778052916 0.3184144276918873 T T T 0.6743946559153776 0.3060084737849862 0.5712234146409596 T T T 0.6742782914805622 0.3052730745480519 0.8189404962240889 T T T 0.6276510678600594 0.2753781167107168 0.3725864849980891 T T T 0.6280171233882458 0.2766719096454651 0.6257491228522521 T T T 0.6277107648614266 0.2758742135613427 0.8733848224002080 T T T 0.4223726350435600 0.3389155304626507 0.4808871566664413 T T T 0.4276662559136227 0.3384189372838065 0.7347382712785573 T T T 0.4220094439847168 0.3401315465779733 0.9808720630651006 T T T 0.3369962478039503 0.3670112030697602 0.3120899129490361 T T T 0.3337516909366939 0.3621599838377869 0.5702351773798150 T T T 0.3373882135474104 0.3681062119208078 0.8116155265012950 T T T 0.5672092668668648 0.5072733505294871 0.2954164390425476 T T T 0.5652590281548608 0.5037559528674255 0.5445527913235543 T T T 0.5692816195549202 0.5077057493905099 0.7947296193651195 T T T 0.5007558370333889 0.6927722046074803 0.4251973247244246 T T T 0.5015325089355414 0.6932327053889413 0.6810003017858879 T T T 0.5029390840119470 0.6921014247290016 0.9272794457776069 T T T 0.4303593343787612 0.5821946716226319 0.4458867775679485 T T T 0.4280643036791017 0.5855956305126437 0.6964133434224804 T T T 0.4329930111598698 0.5828921109395011 0.9472077317219603 T T T 0.4369975870520006 0.5758074195946223 0.3312715401823561 T T T 0.4481265772703474 0.5645921241862776 0.5801586008102914 T T T 0.4390845704673023 0.5784779976847805 0.8311208456193158 T T T 0.4491420498366961 0.6802177882977073 0.3588584496650207 T T T 0.4489099985406133 0.6851466330279263 0.6108700605053495 T T T 0.4494460706710836 0.6799388157945597 0.8590746885387178 T T T 0.5717328664390829 0.6451708732938918 0.3370153393737061 T T T 0.5555908093721824 0.6666346832720188 0.5900028122301043 T T T 0.5758944784701630 0.6440044468360732 0.8391101322196750 T T T 0.6041278614758929 0.5926395841212742 0.3948452555211833 T T T 0.6020780130831471 0.5957454743887336 0.6401621039772127 T T T 0.6048109069864387 0.5907263351932056 0.8971377469749393 T T T 0.4350263972486960 0.5874332839184179 0.2621844317473550 T T T 0.4426790140251551 0.5787640500329289 0.5115840853437160 T T T 0.4391421785461468 0.5903650504475347 0.7620037187593652 T T T 0.3548554068314253 0.6189611601145555 0.4659261528951527 T T T 0.3521220620310257 0.6223172273874280 0.7159118596089671 T T T 0.3573198805140521 0.6192617526820757 0.9675853341193322 T T T 0.4936266570093000 0.6368741959344333 0.4816988730244345 T T T 0.5079355575228112 0.6280715318507064 0.7310089180208607 T T T 0.5020450884877246 0.6254126475450388 0.9805238422740975 T T T 0.5657224088694986 0.7406151651051543 0.4490168923661821 T T T 0.5684190831501408 0.7380063902158400 0.7061717721530602 T T T 0.5679402181875536 0.7372487271288730 0.9547261887503428 T T T 0.3259755597913388 0.6860185001915104 0.4316662249829701 T T T 0.3244146621379299 0.6901313476693914 0.6822207412682844 T T T 0.3271687026168646 0.6854135430362146 0.9327989072374848 T T T 0.3731725951163007 0.7162089521510367 0.3778421785463365 T T T 0.3729610188904809 0.7212590506137472 0.6295996760362559 T T T 0.3733713640901175 0.7154868191255127 0.8784142370942740 T T T 0.6505384286964730 0.7150090606811308 0.4458098754737693 T T T 0.6524493412691950 0.7123298560675232 0.6981588158107208 T T T 0.6519579308478964 0.7098729901161903 0.9533049658386893 T T T 0.5702683136930222 0.6552434568348767 0.2675984710233554 T T T 0.5500045044249496 0.6805618355798154 0.5211564049902980 T T T 0.5764243763674014 0.6541734544505169 0.7696295498441034 T T T 0.6693221898704704 0.6413372042569045 0.4184378534363894 T T T 0.6687918794490681 0.6411320054827871 0.6644168247690089 T T T 0.6702015041678910 0.6365678627828414 0.9238263306686059 T T T 0.4325524924263852 0.4848586640244699 0.4582395998062649 T T T 0.4344209048128176 0.4890896158149954 0.7104012640384588 T T T 0.4342400833981039 0.4841717901151283 0.9575650152253998 T T T 0.5764081793585127 0.5724984153576989 0.2138943865545188 T T T 0.6111650652527609 0.5425812332734919 0.2475245515129552 T T T 0.6001696339303267 0.5204675122747137 0.2012218728496050 T T T 0.5775682724117732 0.5729075932001936 0.7125612815647457 T T T 0.6124942108615784 0.5435259024965766 0.7464669900966859 T T T 0.6011825413850029 0.5206863700207783 0.7004870341317514 T T T 0.4284638807118352 0.4636833302383653 0.2778181312267870 T T T 0.4299203145250714 0.4650930384130836 0.7783139633819207 T T T 0.5757551467801839 0.5689476732582158 0.4633444678773629 T T T 0.6100874764239681 0.5383053039043791 0.4969134253030961 T T T 0.5990836446315828 0.5169135946717163 0.4504538138991150 T T T 0.6095883574212634 0.5409427611706850 0.9989885385798697 T T T 0.6007389031656072 0.5184635391945427 0.9525038506797018 T T T 0.5757520388250237 0.5702418245117622 0.9643883877413134 T T T 0.4262939833107629 0.4611378845094137 0.5262073299009234 T T T 0.4267621542097422 0.4605752243752009 0.0254498070749686 T T T 0.7636657906510886 0.6534347918542429 0.5160142229096887 T T T 0.6154250617694323 0.5884767149243322 0.5603752229951221 T T T 0.7806487511684601 0.5670932050899623 0.5814772820030892 T T T 0.8050222868748164 0.6197061842133347 0.5688239439161311 T T T 0.7693298143425573 0.6137104529143460 0.6103606708160927 T T T 0.6185951472607839 0.6336913750008163 0.5002575824711922 T T T 0.4210518579727278 0.4980013034710538 0.1299409755183572 T T T 0.5763428443744165 0.4961707058018002 0.1233650074498375 T T T 0.4213835541619209 0.4970325340115817 0.3788129925483079 T T T 0.4216979307654915 0.4966681846226185 0.6305481885383950 T T T 0.4226621484273328 0.4981008025159509 0.8782190778586179 T T T 0.5795148514800813 0.4953434728972432 0.3733524929780547 T T T 0.5766387427039550 0.4979681329135990 0.6222369768133390 T T T 0.5810301687027172 0.4954605335544340 0.8737615346562170 T T T 0.4955338050762831 0.4814407815123699 0.0397887471010925 T T T 0.5028647959494422 0.5122471824508755 0.2147776288158156 T T T 0.4979470090089910 0.4837155491604944 0.2906720824752029 T T T 0.4957928813220142 0.4808003373290394 0.5395592418336559 T T T 0.4997896224987727 0.4845234835159360 0.7905411607498075 T T T 0.5017656490785669 0.5090715631635744 0.4635101738688666 T T T 0.5037469518046821 0.5133136131779662 0.7146422506569745 T T T 0.5029521985444112 0.5093023262453691 0.9637917954856196 T T T 0.6913071507124741 0.6462335611719270 0.5048114532239955 T T T 0.6880735970143887 0.5947922167887110 0.5710099898361858 T T T 0.4964199814286607 0.3902296367630989 0.1118723003163430 T T T 0.5005586373223556 0.6040416514496491 0.1411319295740576 T T T 0.4997255906880418 0.3909352679087136 0.3612306320990189 T T T 0.4988264585395679 0.3903756222497812 0.6124584434087252 T T T 0.5000964914904406 0.3916120950738061 0.8612635821320320 T T T 0.5015504738443293 0.6015420375764140 0.3901791906090696 T T T 0.4997041430173739 0.6049503262093546 0.6408249634466698 T T T 0.5029617455438431 0.6016200794922058 0.8909248209907225 T T T Optimized geometry of TS with PPh3 ligands. PBE-D3-calculated total energy: -2253.61593773 eV 1.00000000000000 28.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 30.1591999999999985 0.0000000000000000 0.0000000000000000 0.0000000000000000 35.4390173999999973 C Cu H I N P 169 8 150 8 10 8 Selective dynamics Direct 0.4925130767481454 0.3817443089720108 0.1624994985698117 T T T 0.4593010787367816 0.4768253415074859 0.0159744652225381 T T T 0.5521502376574566 0.3620942604032801 0.0998127884217140 T T T 0.4496781915911956 0.3540082425021031 0.0923251396625405 T T T 0.4584043823958447 0.3108233346477604 0.0792157168104293 T T T 0.5801300091518706 0.3796617598812802 0.0706640988375014 T T T 0.5317962343429005 0.3962720784285644 0.1838732676456143 T T T 0.5679555206960832 0.3239650838719938 0.1188443047218717 T T T 0.4532088246463480 0.3626780085680764 0.1808066194805859 T T T 0.4030958479913138 0.3712431722300699 0.0900962947235723 T T T 0.5321735136046494 0.3907015716428759 0.2228168557184477 T T T 0.6226500680409663 0.3590097958151376 0.0599752906623735 T T T 0.4931597146319102 0.3712768458442612 0.2409607618450156 T T T 0.4211817596403470 0.2853951299046655 0.0643597895804907 T T T 0.6379145306691965 0.3208663030662641 0.0787765903187312 T T T 0.6106349436277313 0.3035137763571950 0.1083629338353050 T T T 0.3748709098107336 0.3025478449956254 0.0626894760867563 T T T 0.4535964442333893 0.3575961284554239 0.2200252745273620 T T T 0.3659102234290186 0.3455518048980407 0.0756027027549408 T T T 0.5351493367193411 0.5016063794710585 0.0267901292347213 T T T 0.5026566190453897 0.6123342367219720 0.0890244444697639 T T T 0.5374374294341697 0.5159295943716571 0.2358983441212086 T T T 0.4437183058466704 0.6333701345081071 0.1521411906934780 T T T 0.5465167926756301 0.6403671257855347 0.1584070359166287 T T T 0.5374428625957530 0.6812674309005194 0.1759116940667930 T T T 0.4152581598782618 0.6159998864460521 0.1811245228214229 T T T 0.4643598874400737 0.5959218300879323 0.0675565444003330 T T T 0.4286930116949935 0.6718654770342648 0.1332341105259679 T T T 0.5410058732966528 0.6330160344580924 0.0706527216712382 T T T 0.5940326619253232 0.6253857396227482 0.1557484037034184 T T T 0.4641372231458005 0.6009607984795318 0.0285300754569713 T T T 0.3729008220870695 0.6370826894262058 0.1916588636774636 T T T 0.5022756516750194 0.6217901267682737 0.0103256594557770 T T T 0.5749350601731505 0.7065213984744106 0.1906114532024035 T T T 0.3584033832509657 0.6755504631234844 0.1729347281038655 T T T 0.3862769264785472 0.6928445790866548 0.1436584295084992 T T T 0.6219937970838207 0.6915577358686695 0.1876740010662249 T T T 0.5407992179083576 0.6375505786789766 0.0313863129210725 T T T 0.6314116402448159 0.6509733304946307 0.1700672374697920 T T T 0.4609833928750422 0.4897963813697425 0.2268929986736806 T T T 0.5003316434204489 0.3642398899392756 0.4049810819414852 T T T 0.4969688652942370 0.3818972189849900 0.6640636715928820 T T T 0.4962304043036371 0.3810684794544636 0.9138505057410656 T T T 0.4594730966216964 0.4743882651236705 0.2637717700841511 T T T 0.4737997713515857 0.4366719679371165 0.4929095114551119 T T T 0.4646986259062174 0.4811591316234185 0.7694041890558405 T T T 0.5568850769161873 0.3572346041611310 0.3389434662127732 T T T 0.5600175417915141 0.3589223624826783 0.6030482789700360 T T T 0.5561957280611840 0.3625495164025114 0.8503780042524990 T T T 0.4530147597344042 0.3518291522251401 0.3348423752852136 T T T 0.4597283026697781 0.3630263536821126 0.5900110241675730 T T T 0.4533799228612121 0.3565543700307869 0.8425435007610047 T T T 0.4573614608856182 0.3074282196594408 0.3234934433175453 T T T 0.4646813555171129 0.3179213624976429 0.5809901265962052 T T T 0.4596632977655541 0.3117941088598241 0.8328469926734903 T T T 0.5853683037519094 0.3805792270083149 0.3131810322945052 T T T 0.5806130968804157 0.3639017313348566 0.5671672775203903 T T T 0.5837002802635699 0.3805024014630227 0.8210770881663375 T T T 0.5423537538134398 0.3662330044128209 0.4266726091006122 T T T 0.5325862119864221 0.3956034769167702 0.6895054569285286 T T T 0.5352823496370614 0.3935666018631612 0.9364283424328099 T T T 0.5721361034745518 0.3151992152342130 0.3511983460840340 T T T 0.5790977790607711 0.3273737699097140 0.6279210510373420 T T T 0.5722222252783584 0.3240106855302841 0.8686939823883025 T T T 0.4589768989314593 0.3460203915707957 0.4211462059176931 T T T 0.4548218802439448 0.3629720962488141 0.6780597069683900 T T T 0.4550229528175935 0.3639911661918229 0.9310319922570226 T T T 0.4088308995310722 0.3732634452755480 0.3305945844742533 T T T 0.4164547402346179 0.3844948033923039 0.5818570394985388 T T T 0.4092983191531454 0.3769753372301091 0.8349234536014062 T T T 0.5434391571345295 0.3482386259770579 0.4628707962721532 T T T 0.5264112317598769 0.3899669837888541 0.7281419104088723 T T T 0.5333078291783181 0.3881823255589871 0.9754144296598886 T T T 0.6277597717677303 0.3622872838796790 0.2994291017004116 T T T 0.6195978799312675 0.3379711689157162 0.5564748055444189 T T T 0.6257153836714109 0.3597046550304621 0.8094238031181865 T T T 0.5024441885136278 0.3293270756885903 0.4785650779480166 T T T 0.4844389996408842 0.3709601469660121 0.7420238090025204 T T T 0.4923189521351848 0.3708507615241108 0.9924318932800378 T T T 0.4181593286760286 0.2849152685282669 0.3085007929511880 T T T 0.4270588670037451 0.2946609888296188 0.5643700409463251 T T T 0.4227106811792692 0.2881372898317643 0.8156387094024955 T T T 0.6423025108930513 0.3203547948571348 0.3114518856735560 T T T 0.6385976869888761 0.3067175033336753 0.5814497784140027 T T T 0.6410621237706935 0.3210371625590725 0.8274002340685502 T T T 0.6144528695249227 0.2968800954578922 0.3374095192713835 T T T 0.6181828274908012 0.3014648098409000 0.6171310197188381 T T T 0.6144425998507360 0.3033953116254711 0.8572213331625721 T T T 0.3740840100687007 0.3062827930862277 0.3048320943666044 T T T 0.3839248840424568 0.3161232248490723 0.5566316797715914 T T T 0.3789746236282884 0.3086676802240369 0.8081959884867042 T T T 0.4600679417052138 0.3289370744996772 0.4578317799433211 T T T 0.4487260080446878 0.3576498341585897 0.7169660314969417 T T T 0.4531606557148173 0.3589549996509388 0.9702295311221200 T T T 0.3695778926625862 0.3505388641596320 0.3158567098557003 T T T 0.3787260868073468 0.3610546968607574 0.5654273698847815 T T T 0.3722800421818006 0.3531204480849149 0.8180272634899848 T T T 0.5356223972268030 0.4991287115407111 0.2725132992674528 T T T 0.5521224050300625 0.4524725647942642 0.5015793677783362 T T T 0.5385406768366989 0.5095264187699140 0.7820214256347162 T T T 0.5060405576762790 0.6078070655581157 0.3390794583687305 T T T 0.4979444361448609 0.6324046571607546 0.5980925090170330 T T T 0.5041878232672524 0.6116494949423054 0.8410373766702053 T T T 0.5527634847293256 0.4808967157877086 0.4703108809872622 T T T 0.5417726515847846 0.5273178262814558 0.7457393798972862 T T T 0.5396192088297561 0.5155949908743225 0.9894374428804791 T T T 0.4478495878584765 0.6278446185985898 0.4021059503404317 T T T 0.4466798779135840 0.6373152277835957 0.6647957695113044 T T T 0.4471513234143933 0.6291283785652098 0.9050134413468253 T T T 0.5498045892496473 0.6334651659202624 0.4093639412196169 T T T 0.5505234825287428 0.6465062707915570 0.6657024922249559 T T T 0.5499780467733785 0.6373491326559787 0.9102396653352376 T T T 0.5406576347877179 0.6754185887509050 0.4248592983576231 T T T 0.5440810177721477 0.6872499881215374 0.6841236559847650 T T T 0.5410420940139605 0.6783515155110608 0.9276084757751817 T T T 0.4214821194698514 0.6146750257075824 0.4337542465221095 T T T 0.4163951857955236 0.6130746520488950 0.6885267551463174 T T T 0.4189147561884289 0.6102695972958253 0.9334170300771343 T T T 0.4671161463971015 0.5936203524478687 0.3171011823670351 T T T 0.4545351604191863 0.6266655471139467 0.5786936001201985 T T T 0.4646852263842010 0.5968535326055086 0.8200795949053757 T T T 0.4322330430325705 0.6646591147931971 0.3811448829788029 T T T 0.4327203999350436 0.6800573266806077 0.6532781057512310 T T T 0.4318817885468207 0.6684840365500511 0.8875440439643908 T T T 0.5446089304393059 0.6289250019130500 0.3214092987244214 T T T 0.5344584394849996 0.6570968591014278 0.5809653470904241 T T T 0.5410495056503832 0.6345594310345721 0.8226874474207745 T T T 0.5970489610171422 0.6177332899793300 0.4087246885493553 T T T 0.5971338426483659 0.6301414762706715 0.6608243243029869 T T T 0.5973849428638515 0.6221373495643224 0.9076306583230723 T T T 0.4665795565248863 0.6011278078704739 0.2783573918145254 T T T 0.4475027573683896 0.6466500975305743 0.5436705171005524 T T T 0.4614812045298383 0.6061434966230222 0.7817021838836470 T T T 0.3807765296320503 0.6381544826730464 0.4447302317227864 T T T 0.3732394210521919 0.6312699868549007 0.7009663418736524 T T T 0.3765759970548485 0.6307100554110741 0.9448521945516217 T T T 0.5049426482188657 0.6224884238357672 0.2609070732599940 T T T 0.4838839415714292 0.6715050665063477 0.5269013609818888 T T T 0.4978557818496480 0.6296697557174629 0.7636476431183949 T T T 0.5779212187751580 0.7011887261839428 0.4392410432576191 T T T 0.5834823139019287 0.7111017398341640 0.6973215942410705 T T T 0.5786691881751567 0.7034464304626092 0.9422816377330183 T T T 0.3656245413442857 0.6748546854002981 0.4238630861333283 T T T 0.3599164472285200 0.6738595138076524 0.6897059775293440 T T T 0.3618090258645206 0.6699979885731439 0.9276026583153246 T T T 0.3913395273106648 0.6878940724028013 0.3919287777191324 T T T 0.3897862282909210 0.6982131934925453 0.6657878922727677 T T T 0.3894544187987466 0.6887576456162873 0.8988353961591939 T T T 0.6248599496975338 0.6855477364772825 0.4381735503240620 T T T 0.6297118411421334 0.6949412091081707 0.6917893629781638 T T T 0.6256354636449410 0.6881393396304699 0.9395353263076200 T T T 0.5440033585044725 0.6361488760300978 0.2824365559564854 T T T 0.5274514187589442 0.6763559481276997 0.5455195207201541 T T T 0.5378237131971206 0.6433964909759352 0.7840432948009016 T T T 0.6342845759462312 0.6437169659121422 0.4228231380567297 T T T 0.6364179623508381 0.6543577204401706 0.6734773200447791 T T T 0.6348781589324772 0.6474743620919780 0.9220467971839292 T T T 0.4731400532256602 0.4640075869748969 0.4613687047025186 T T T 0.4679473649504551 0.4974500781836597 0.7328828230064185 T T T 0.4633304580937956 0.4899712656848380 0.9786107757259674 T T T 0.5808781559662878 0.5398826300888900 0.2227121905637858 T T T 0.5847740515420570 0.5535992565763752 0.7352113102949427 T T T 0.5973295409482354 0.5051816097399068 0.4602081443010910 T T T 0.5843537428564718 0.5376643196406518 0.9766131478964173 T T T 0.4864953739325908 0.5563733386797817 0.5112658081040987 T T T 0.5627477899229738 0.5811588144972181 0.5129650966254199 T T T 0.5731881913879106 0.5533526878548193 0.5436904973480010 T T T 0.4955720895728657 0.5296167346875212 0.5423239164006546 T T T 0.6227961004275190 0.5519067903289618 0.5595779743755426 T T T 0.4928910214720443 0.4609082083754929 0.0942582509226482 T T T 0.5007956002509123 0.5336055997858262 0.1587224342593093 T T T 0.4980132317749173 0.4561987287411670 0.3417591678825835 T T T 0.5142336434821941 0.4672441813223625 0.6164287482077244 T T T 0.4983875687922018 0.4623384124927332 0.8473605644084915 T T T 0.5073921313892915 0.5251020555765592 0.4028021868575448 T T T 0.5106098886199100 0.5404119260024213 0.6643122795012167 T T T 0.5060947819174960 0.5302613022437902 0.9101807127280565 T T T 0.4285188941089961 0.2520309531958574 0.0539629444097624 T T T 0.3459064608977748 0.2825642204528293 0.0510778569964593 T T T 0.4221470801463277 0.2505102659506320 0.2995170199977950 T T T 0.4315058430094423 0.2596260393078936 0.5575108992460223 T T T 0.4282988736401281 0.2535365191252813 0.8078143991591956 T T T 0.3435269754372071 0.2885541429744674 0.2931213811598394 T T T 0.3544312361817803 0.2978447301954295 0.5438532552244212 T T T 0.3502861097232412 0.2901204971435177 0.7945974832071954 T T T 0.4943940219187652 0.2971000208523030 0.0802127829148778 T T T 0.5685711511062873 0.4102225912672490 0.0569288163192245 T T T 0.5620218327131061 0.4120409289334112 0.1698053679959292 T T T 0.5470373056505177 0.3106088175966711 0.1421980847265604 T T T 0.4225207805641713 0.3513449138272874 0.1644993829764889 T T T 0.3962639655390919 0.4051012230335345 0.0996972511969871 T T T 0.5630491421785061 0.4015496327421643 0.2390941711146229 T T T 0.6441397519583454 0.3729964791064612 0.0372179809348104 T T T 0.4907984357227088 0.3667466234434795 0.0229318051136549 T T T 0.6713132266426580 0.3048665159104415 0.0706477198533513 T T T 0.6227258002526482 0.2739927653409069 0.1233809722580567 T T T 0.4231417197419526 0.3425364338478297 0.2343139403043742 T T T 0.3299281038964036 0.3593311451970752 0.0741859301230203 T T T 0.5642565723181726 0.5067533018918162 0.0468092105775337 T T T 0.5009096586464066 0.6933999510008895 0.1784120402396347 T T T 0.4263260004420135 0.5852567158960454 0.1948450452453220 T T T 0.4348619632219991 0.5789344622064138 0.0815571737122327 T T T 0.4501167598033476 0.6851659806632610 0.1101325100131639 T T T 0.5709812301343391 0.6459819370899158 0.0868787855462124 T T T 0.6014836547297389 0.5932624396517175 0.1427389975142453 T T T 0.4340186827691586 0.5884068024573978 0.0122264264014307 T T T 0.3510432857477223 0.6231855565640850 0.2142257488343487 T T T 0.5044056026549883 0.6284540735345669 0.2305983119997227 T T T 0.5671559969050797 0.7380398104032286 0.2044238346192456 T T T 0.3251415868759437 0.6918964682853611 0.1809029618531117 T T T 0.3747913100628020 0.7226512219995189 0.1287585253364705 T T T 0.6511962683983654 0.7113346133644856 0.1991658501147968 T T T 0.5706788621272184 0.6536974593021512 0.0171637840631243 T T T 0.6680294414064786 0.6389055486525896 0.1677727532043304 T T T 0.4309077504212491 0.4851072023121894 0.2077082897132290 T T T 0.4915538594088181 0.2903965151441530 0.3258350231261867 T T T 0.4981093102093708 0.3008033155266944 0.5870605976970656 T T T 0.4937990295380401 0.2955148217830308 0.8380102530012353 T T T 0.5745247296033600 0.4138470105975838 0.3046764978570574 T T T 0.5646031217436022 0.3874183404688649 0.5475454268873693 T T T 0.5722053318438000 0.4115137886564189 0.8080553889097465 T T T 0.5744848475208724 0.3812030324455912 0.4147541372966433 T T T 0.5649648937038232 0.4113621884093807 0.6788763299369329 T T T 0.5670445966943740 0.4077883981825683 0.9233254635001724 T T T 0.5513844966457145 0.2970955306139155 0.3721993532170423 T T T 0.5633101294361277 0.3228132270080520 0.6557620795947836 T T T 0.5518866930046453 0.3104487785798678 0.8922849449610784 T T T 0.4259279964028167 0.3446147113683749 0.4049185764485845 T T T 0.4267813567319272 0.3524144028402263 0.6586950761239626 T T T 0.4244462308258394 0.3544297097504521 0.9137888477994766 T T T 0.4053612031363654 0.4079482888431549 0.3391026106177970 T T T 0.4122387192139866 0.4195312259908390 0.5888801775571709 T T T 0.4043168955647108 0.4118706677926426 0.8422355166403623 T T T 0.5764310551919632 0.3493740438308627 0.4791750212597402 T T T 0.5543863813068005 0.4008753942427580 0.7473939401914591 T T T 0.5639306757782804 0.3976473181329904 0.9926103691700072 T T T 0.6496512738223563 0.3811080975671870 0.2796328500203092 T T T 0.6353545865735446 0.3421786344660934 0.5285253375579707 T T T 0.6467499458962818 0.3740074011265543 0.7865454594497020 T T T 0.4935900453114446 0.3668395486000601 0.2713964235389059 T T T 0.5032831826941310 0.3160555930488290 0.5071560243551744 T T T 0.4795047201042195 0.3667599594362606 0.7722778106943190 T T T 0.6755645216049716 0.3060984407931756 0.3009667040616196 T T T 0.6691580351820260 0.2865408496464932 0.5731058543275067 T T T 0.6740721729905373 0.3049187841548045 0.8184882730432920 T T T 0.6258936813137118 0.2642710131562710 0.3472134208430245 T T T 0.6325535908509718 0.2769949486295455 0.6367563807774969 T T T 0.6266379482285654 0.2735098039923115 0.8716489618481159 T T T 0.4276421859619660 0.3151168238905057 0.4702219204208413 T T T 0.4159583504419878 0.3429003652696697 0.7279018826509680 T T T 0.4211239027878285 0.3455401352771705 0.9835393378486712 T T T 0.3354628897584205 0.3676629900229439 0.3128805669116332 T T T 0.3450705306890550 0.3779653565116836 0.5596098878721585 T T T 0.3383079899236021 0.3694942841302305 0.8122661801300867 T T T 0.5660914392391432 0.5032226889843818 0.2913915713919317 T T T 0.5847257519165268 0.4484858986734479 0.5182475815324451 T T T 0.5673718815784687 0.5145005936946072 0.8023197620165070 T T T 0.5042607282909448 0.6881727380188054 0.4257207155194631 T T T 0.5082562506639476 0.7003535468740437 0.6885921596981316 T T T 0.5045737955350389 0.6906556181302290 0.9300602174833447 T T T 0.4331536256180211 0.5856640383166205 0.4495498628057938 T T T 0.4264563892625653 0.5794258014568089 0.6965550343373560 T T T 0.4301566924524909 0.5789577727783359 0.9460305863015670 T T T 0.4372315377663890 0.5765754540555088 0.3304729783437514 T T T 0.4261692159149357 0.6067762780787000 0.5913232431389678 T T T 0.4363376232119216 0.5782124948759619 0.8340395079289444 T T T 0.4519686235544936 0.6750671992344515 0.3561401811321382 T T T 0.4550638493006938 0.6987593165236792 0.6337283321323819 T T T 0.4530198998467668 0.6829406608032219 0.8647902392297224 T T T 0.5750071935179847 0.6402748256602550 0.3380234466659073 T T T 0.5684914988262324 0.6617488768363031 0.5953680306025702 T T T 0.5719928392271445 0.6461327997428394 0.8385496401116349 T T T 0.6045321076042631 0.5850186992289019 0.3968215346403353 T T T 0.6022960159356622 0.5976080118520717 0.6478241438080966 T T T 0.6046281545724226 0.5899313621893316 0.8946822316723531 T T T 0.4360234794851953 0.5901844038492443 0.2616991479686395 T T T 0.4137900569637826 0.6418202391439801 0.5288020277206549 T T T 0.4304180732991424 0.5950412783878957 0.7657597610766673 T T T 0.3605109137961712 0.6274846719653875 0.4694133658113852 T T T 0.3498157966617083 0.6119067520536356 0.7192247387397168 T T T 0.3549193843433364 0.6156997020588522 0.9670233261171907 T T T 0.4787309426007299 0.6856479648598269 0.4988923709795456 T T T 0.4951820088602906 0.6369356755995521 0.7336476557651856 T T T 0.5019793524065490 0.6256354771924543 0.9797853312226593 T T T 0.5701326845055598 0.7337868765023379 0.4511342165795957 T T T 0.5778822104927169 0.7425291413600335 0.7119067406044837 T T T 0.5710990479368031 0.7350647642484474 0.9559970613202033 T T T 0.3336259515574068 0.6930197487059999 0.4322241005887121 T T T 0.3261104729410325 0.6879848490518516 0.6991610279107242 T T T 0.3285728179044818 0.6858760139443425 0.9362879272788283 T T T 0.3795089364173097 0.7162774358241283 0.3752639809144255 T T T 0.3793507588142140 0.7312905458452164 0.6564329777676612 T T T 0.3777581727541616 0.7192059052398285 0.8850079972194439 T T T 0.6539558714746784 0.7058082871763478 0.4492244397237835 T T T 0.6604093211056495 0.7136958405943754 0.7020041510156039 T T T 0.6549307568544540 0.7077677759042253 0.9510600483645205 T T T 0.5740267289465096 0.6527524272459952 0.2687908001828287 T T T 0.5565623474865331 0.6946021492356976 0.5321762424160118 T T T 0.5665473629578094 0.6612527113191727 0.7698106886426207 T T T 0.6708084722282593 0.6311510584764531 0.4218518806865278 T T T 0.6723317270512973 0.6411537190277918 0.6694201795116310 T T T 0.6714215958996090 0.6351844004370658 0.9198426942078836 T T T 0.4409742402328544 0.4684616826213142 0.4443936187609998 T T T 0.4394773222254972 0.4915779970389344 0.7124300675849357 T T T 0.4343125223361154 0.4845552409502432 0.9585563716605640 T T T 0.5710441158399073 0.5721296344820896 0.2106577970913086 T T T 0.6058025781933807 0.5452727705588445 0.2461318634227959 T T T 0.5987819126738245 0.5211733881318258 0.2001107578955205 T T T 0.5745866183749556 0.5828138979695737 0.7186942267558887 T T T 0.6042333403636854 0.5642302917507692 0.7604766102376341 T T T 0.6085515353982800 0.5337007180063350 0.7172054101250935 T T T 0.4277084380108568 0.4582619043383307 0.2750268097910422 T T T 0.4331313652809842 0.4633364480176066 0.7790356346605906 T T T 0.5888688830942582 0.5384773179704658 0.4497268240243363 T T T 0.6210039641931996 0.5078017424669968 0.4847604281088113 T T T 0.6163478744500333 0.4880195004809761 0.4373487800717187 T T T 0.6084422835309042 0.5436554667248343 0.0004652615250965 T T T 0.6025634227006709 0.5173596832154592 0.9552088603738325 T T T 0.5760484255341013 0.5694937383829628 0.9630833269839337 T T T 0.4416654107786017 0.4191185572711343 0.5019183633500028 T T T 0.4267294221562336 0.4615181906668700 0.0266128337264078 T T T 0.5904951160264583 0.6026939690381806 0.5012375097096455 T T T 0.4675081240326688 0.5091609146042848 0.5546786823542058 T T T 0.6351110731455468 0.5175827286860027 0.5631235856975507 T T T 0.6478318501441057 0.5698146682914548 0.5412153735777668 T T T 0.6240755390971732 0.5668007114380560 0.5878656686311311 T T T 0.4511353128795151 0.5566121947130659 0.4983081927821729 T T T 0.4186113654204688 0.4981354580468779 0.1280327623534889 T T T 0.5757396523164053 0.4960130700812178 0.1236644560060449 T T T 0.4219972676484935 0.4952818592913115 0.3715909138337253 T T T 0.4315011343551212 0.5031121608393887 0.6314144698755516 T T T 0.4221351237525230 0.4974429969134476 0.8800327286022754 T T T 0.5825841158461590 0.4916242468213516 0.3636131534843225 T T T 0.5920734579381373 0.4956728855101118 0.6464476049512057 T T T 0.5823290562901332 0.4930168544110494 0.8773401279879883 T T T 0.4955521523938027 0.4823494086308492 0.0407174316891195 T T T 0.4995033170636528 0.5108698553222460 0.2123470738763789 T T T 0.4972891222990880 0.4785815013387526 0.2871631734703580 T T T 0.5135498730511797 0.4305621131402900 0.5133430246587634 T T T 0.5005248391425641 0.4866250421874613 0.7945281485994130 T T T 0.5122278009283838 0.4865955266716526 0.4497875482725179 T T T 0.5060946085451400 0.5206734051544178 0.7203367634264104 T T T 0.5030391284619081 0.5096140743365887 0.9646732720875270 T T T 0.5200798410799785 0.5824235676995846 0.4961731626213434 T T T 0.5387703336703727 0.5273138418203482 0.5584278681222876 T T T 0.4962246652840981 0.3904728616506798 0.1115592833726783 T T T 0.4991103597788059 0.6040791299369029 0.1401715699339878 T T T 0.5020052206307106 0.3842103885883557 0.3559339903218309 T T T 0.5078167204519134 0.3935652737511949 0.6140649213486475 T T T 0.5007705574248216 0.3912052290912764 0.8631183905260923 T T T 0.5027564492651924 0.5974062137495616 0.3901152300392913 T T T 0.5020183121128765 0.6117119608552608 0.6470827300263529 T T T 0.5027530674282895 0.6009102382950386 0.8919256450177760 T T T Optimized geometry of product with PPh3 ligands. PBE-D3-calculated total energy: -2253.92633879 eV 1.00000000000000 28.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 30.1591999999999985 0.0000000000000000 0.0000000000000000 0.0000000000000000 35.4390173999999973 C Cu H I N P 169 8 150 8 10 8 Selective dynamics Direct 0.4926280371923281 0.3815585365501653 0.1625942648533910 T T T 0.4592335205463355 0.4770451043682001 0.0161402639553833 T T T 0.5521824219669413 0.3621236405662119 0.0998707978781911 T T T 0.4496760007627811 0.3539687865647515 0.0923781588988932 T T T 0.4583998846844364 0.3107933058446818 0.0792532351048293 T T T 0.5801207104991644 0.3797011631686784 0.0706958720766371 T T T 0.5320289268161666 0.3958585524827482 0.1839447572217771 T T T 0.5680022111944524 0.3239845973204499 0.1188830647619965 T T T 0.4533625872278187 0.3624026180071824 0.1808833917184091 T T T 0.4031076749964946 0.3712327485779694 0.0901136771110066 T T T 0.5326756997556481 0.3897624001984494 0.2228306338191929 T T T 0.6226278377716242 0.3590419137676080 0.0599767310015287 T T T 0.4937616169710645 0.3701166524685148 0.2409450820426663 T T T 0.4211824591996457 0.2854013162201429 0.0643541477783041 T T T 0.6379081837547359 0.3208985169291095 0.0787770294563646 T T T 0.6106571810917869 0.3035253527210071 0.1083712302304349 T T T 0.3748706084731449 0.3025561069954079 0.0626986743572484 T T T 0.4539828418611438 0.3568528977811534 0.2200504231577886 T T T 0.3659130717000806 0.3455569481649030 0.0756044995312968 T T T 0.5351220422542072 0.5015358213412434 0.0270954815783297 T T T 0.5026929910801332 0.6125439009062774 0.0890624669003448 T T T 0.5373568174389752 0.5153325223839047 0.2355100344049551 T T T 0.4437310571121664 0.6335908943393251 0.1521546961821473 T T T 0.5465081609950516 0.6406627041937639 0.1584747129047372 T T T 0.5373308513254886 0.6815657633466707 0.1759766566026960 T T T 0.4152952535539613 0.6159621598998747 0.1810374872434558 T T T 0.4643413449740134 0.5961768701914227 0.0676213153209709 T T T 0.4285663406078175 0.6721293493351367 0.1333654086599189 T T T 0.5411033482992312 0.6330692505032171 0.0706433189772196 T T T 0.5940308481302989 0.6257039872260224 0.1559819455988655 T T T 0.4641176494305798 0.6011349188878222 0.0285850146362187 T T T 0.3728388638904005 0.6368266188178731 0.1916191425898825 T T T 0.5023269071861752 0.6217972536453593 0.0103535712880466 T T T 0.5747128610123453 0.7068407135495927 0.1908019387024024 T T T 0.3581750086313510 0.6752919286386797 0.1729899561270918 T T T 0.3860206806785736 0.6928647748588898 0.1438102369654009 T T T 0.6217895663757923 0.6918367020089926 0.1880923530455266 T T T 0.5409140011776848 0.6374886975114203 0.0313657928697384 T T T 0.6312902248784797 0.6512720684593792 0.1705068657114101 T T T 0.4608981013857250 0.4891790457323741 0.2266209087748507 T T T 0.5025151120155630 0.3593280107980286 0.4029640064968700 T T T 0.4969628301778102 0.3845186118173545 0.6632616961010062 T T T 0.4964037986250762 0.3806960124113679 0.9142250804713168 T T T 0.4597872402702490 0.4731179149782587 0.2633107262843086 T T T 0.4761414385964475 0.4270378283019051 0.4861488218625944 T T T 0.4651923603238924 0.4822170433637316 0.7721331277617656 T T T 0.5581498761970247 0.3557647080331067 0.3365011173674349 T T T 0.5598711147822684 0.3592550312717634 0.6030984862798526 T T T 0.5562050418548817 0.3621826330730610 0.8505719261046247 T T T 0.4535156612972052 0.3505520236621614 0.3335629237646061 T T T 0.4599786412919051 0.3636803566824511 0.5896845522085276 T T T 0.4533511442339971 0.3565174988239394 0.8427529828325259 T T T 0.4568378746971969 0.3062114296691133 0.3217936658714667 T T T 0.4647672548138199 0.3184315348176064 0.5811342903402216 T T T 0.4594708974314076 0.3117163189576460 0.8331251343117310 T T T 0.5873388161574485 0.3809610909538140 0.3126038521425776 T T T 0.5787616432357185 0.3610384535282400 0.5664352454150233 T T T 0.5838581248207922 0.3804715514152499 0.8215200580592212 T T T 0.5452993065463411 0.3570145163853097 0.4236849692244316 T T T 0.5323467316299034 0.3979881678125722 0.6889776831046414 T T T 0.5355690252143370 0.3928832466043414 0.9367854360253749 T T T 0.5727958550626056 0.3126413564109288 0.3462986288146366 T T T 0.5791993479062570 0.3290550425539992 0.6290344103525969 T T T 0.5720698328386061 0.3233908534996232 0.8685970415033170 T T T 0.4605083007295028 0.3422157735297074 0.4190113786528999 T T T 0.4549124565605965 0.3650950069096254 0.6769536997950213 T T T 0.4548062101236479 0.3645272784898308 0.9314538574161344 T T T 0.4095435696263658 0.3725642005893990 0.3301853703736337 T T T 0.4167966476743332 0.3851716830160394 0.5812739230753040 T T T 0.4093995270800947 0.3770772579807890 0.8349447467071489 T T T 0.5462111983878969 0.3359649174123097 0.4586939495246671 T T T 0.5258890406801736 0.3916433600326776 0.7275409423352545 T T T 0.5333377973165517 0.3882198345724931 0.9758223531494767 T T T 0.6297582383925893 0.3634423727655893 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