Cartesian coordinates (A) of atoms in AlSP-CO2 optimized at the RKS-PBEh-3c level -------------------------------------------------------------------------------------------- S 6.44992818239572 10.24919603671501 5.17548515697589 P 5.83198033639760 11.58892731154634 3.79997353890837 Si 7.03546534196253 6.49521250027022 1.62066206579572 Si 9.07370488066041 7.42166496180374 3.84558453599649 Si 4.67970722920801 6.29328801498350 6.10282914967549 Si 2.52262940215974 7.43714768617604 4.08169443231792 Al 5.77921199838274 8.31602802238012 3.88841612473483 O 5.28896029644042 9.34592305215898 2.46259703775221 O 4.88211718149901 11.22105839240027 1.32358900262102 C 7.26842795157873 7.12935328913279 3.38393685127220 H 7.02691212912707 6.23705867039463 3.98456661465004 C 7.31695518939704 7.79430982487885 0.28015533871760 H 7.27490792902995 7.31910140289528 -0.70238983657680 H 8.28879700947904 8.28097166539759 0.35772753243948 H 6.55228594945846 8.57013428139945 0.29425515356687 C 8.17267179862206 5.02577635436987 1.25114633652242 H 7.94715842907187 4.61542490078084 0.26450198726839 H 8.03351531209759 4.22024038064017 1.97470369250423 H 9.23137919939577 5.28780044559337 1.25509170787909 C 5.27485222543053 5.83139993607078 1.42549803438520 H 4.51630289601389 6.61089282243964 1.50912296892196 H 5.04921106503911 5.07064590243333 2.17528904285341 H 5.14360633150276 5.36818843533801 0.44540363379291 C 10.12882827085252 8.08604556380261 2.42046934353396 H 10.18367824388858 7.40345162621883 1.57203962281789 H 11.15078426648975 8.24678917797377 2.77032827581881 H 9.76549228725406 9.04296814087138 2.04236041320867 C 9.40460737407052 8.60002025887938 5.29063919987406 H 9.25071341143057 9.64744697372211 5.03365188732493 H 10.44862318371575 8.48813346181300 5.59381580174884 H 8.79274278812989 8.39267668889179 6.16955955827321 C 9.79914121374956 5.76192116544648 4.39585404746881 H 9.28025254701806 5.38632506378004 5.28104842953706 H 10.85423161007654 5.85776045601891 4.65946047435432 H 9.72160646839558 4.99342726400443 3.62670667482586 C 4.20950276870776 7.65450060885544 4.89518825811276 H 4.03652834271445 8.51208262206791 5.56791847262137 C 5.05583725308522 4.62091813595118 5.30424277251481 H 4.17818959499697 4.17855131172275 4.83388111791349 H 5.39898911848662 3.92058471665345 6.06884303710037 H 5.83705411036485 4.67005433391548 4.54509222982716 C 3.32557841389805 5.99416193654306 7.39144822091495 H 3.05592581321806 6.91442025609841 7.91281280640860 H 3.66236898350056 5.27983894767049 8.14548846612028 H 2.41253543424317 5.59026098190416 6.95120931323100 C 6.22363874682278 6.82841440238166 7.06232878211020 H 7.11601916784569 6.85731773749791 6.43412838486187 H 6.43592200267967 6.13672655453878 7.88005890921800 H 6.10208866796358 7.82101828259945 7.50134281176462 C 2.25167443335085 8.40537923901224 2.47735702573624 H 2.35318714695810 9.48423735101552 2.60492761201917 H 1.23099629312193 8.22598661349918 2.13094096363337 H 2.92159874348934 8.11800907328111 1.66804238788159 C 1.20659177161972 8.09349292342088 5.27814098489417 H 1.20655772368132 7.56108420441986 6.22971769301509 H 0.20538381492808 8.00288555739535 4.85218427694113 H 1.36563757552905 9.15124709798054 5.50153813065448 C 2.09179534412051 5.64002483733932 3.68494396542780 H 2.81651526774314 5.17822815175087 3.01363398338880 H 1.11996829477412 5.59709374701493 3.18891048450610 H 2.02259223415893 5.01649740483133 4.57736884281371 C 4.37510910352104 12.56213587551571 4.44922397914181 C 3.38382185941899 11.53644594005389 5.00820693044996 H 3.05050356752919 10.82143498912808 4.25461975882303 H 2.49741596412078 12.06804946022857 5.36027503511667 H 3.79619197754320 10.97741953592046 5.84612651152544 C 4.84744609024964 13.47794266007256 5.57849242161822 H 5.40779722152558 12.93679042355723 6.34197175452991 H 3.97433602980756 13.91949355111035 6.06312637699034 H 5.46142663592604 14.30113016447168 5.21347866533389 C 3.67710051481011 13.37663470744452 3.35744100644188 H 4.31701272924514 14.13306521274156 2.91103923562681 H 2.83346863922976 13.89717908087001 3.81550175080968 H 3.28461601782583 12.75446913527109 2.55672203348995 C 7.30273859426446 12.58009751700316 3.21118999078057 C 8.11422370919284 13.06388848841266 4.41459057366881 H 7.56411292618962 13.75968975179415 5.04583006311587 H 8.99794296176416 13.58905555273793 4.04649343216659 H 8.45504912457153 12.23692700578927 5.03629007363923 C 6.88819737165198 13.76495836501885 2.34028212914783 H 7.78866847980796 14.21045034891143 1.91235052876988 H 6.39256737826410 14.54536962628527 2.91706745609236 H 6.24097286615738 13.47214923428236 1.51526855642318 C 8.16467039044042 11.61149977642067 2.39306986680060 H 8.42785111095363 10.71839889529969 2.96021063074111 H 9.09735566333242 12.11391830591959 2.12895634109266 H 7.68757603925747 11.30621669641661 1.46213277072625 C 5.23376004197431 10.60656253833850 2.29577836154446 -------------------------------------------------------------------------------------------- Cartesian coordinates (A) of atoms in AlSP-CS2 optimized at the RKS-PBEh-3c level -------------------------------------------------------------------------------------------- S 5.53909519654499 2.92465270903751 11.08548793026285 S 7.45072473705959 3.85432662842624 8.37617127148936 S 5.85277264435180 2.29344043233107 6.45807984982374 P 4.81834178874680 2.57164483858884 9.22258863608090 Si 6.31420224336947 6.83472650349309 12.39106507248481 Si 8.81724945320560 7.10073340180240 10.50133061335536 Si 10.11383563441898 2.20553457842523 10.45600971988737 Si 8.59987056005407 2.32700578139556 13.20563913466949 Al 7.50202757956618 4.17193359108476 10.72612595045888 C 7.24684014881947 6.13158073277863 10.91091806786135 H 6.58427680793647 6.34828592199838 10.05626056630554 C 7.46932830508834 7.17605393695748 13.84871789456553 H 6.90016709546915 7.50872615993820 14.71868705758270 H 8.20231357499044 7.95300933244313 13.62681381796069 H 8.02617453450995 6.28653977700988 14.14933222194674 C 4.89105699530391 5.76686641962637 13.03997639859058 H 5.19400500686881 4.80562811906597 13.44777716743294 H 4.14056859971650 5.56983295203252 12.27300169342734 H 4.38965153892676 6.31397493270161 13.84232057766851 C 5.43839638287505 8.44278080231580 11.90274325444709 H 4.77525927689379 8.27505771179683 11.05057727188351 H 6.11424461942331 9.25143797341039 11.63181750656459 H 4.81498701950585 8.79955420766797 12.72534327661705 C 10.28943983020993 6.65031361042276 11.60331106924724 H 10.01491269258882 6.53067835004283 12.65188179081614 H 11.04322416742051 7.43880836780851 11.55547840444408 H 10.77789536447583 5.72890275766135 11.28448503965758 C 9.31809259360362 6.79916158738309 8.70352872734334 H 9.67245331033216 5.78560933521390 8.51545701555816 H 10.13058999572137 7.47243886591438 8.42178297955331 H 8.49050724829348 6.98474558801949 8.01665737733160 C 8.60498080137887 8.97811558806727 10.64066118849033 H 7.78993867283724 9.34748596979491 10.01668347930051 H 9.52009819283601 9.46639480555475 10.29797913792151 H 8.42242738558202 9.32095631688492 11.65966196769057 C 9.00087423060408 3.22100003607367 11.59393049084301 H 9.64388007382389 4.05142933807417 11.92513794249411 C 10.96233969314189 3.30163320948489 9.16847121829099 H 11.75748352788556 2.74067943292865 8.67265838048322 H 11.42584127055523 4.18286477278930 9.61606199325280 H 10.28393416798534 3.64304840381706 8.38643567983711 C 11.53655336935181 1.37659864765822 11.39551783386379 H 12.19587660876666 0.87285986930447 10.68513466685704 H 11.20410237948454 0.62399561292881 12.11143497434645 H 12.14394492735016 2.10178274590677 11.93965571305911 C 9.21097078447416 0.82555306327580 9.53540880225780 H 8.47388335171594 1.20832545192385 8.83054403621608 H 8.70486366565119 0.13445374090100 10.20935918543052 H 9.93156075153820 0.24211665164506 8.95826863723809 C 10.07487420134316 2.44050345644727 14.38566825874274 H 9.83982020707006 1.96863554895500 15.34195096540379 H 10.31821876733199 3.48460003121072 14.59533566035085 H 10.97803427902188 1.96922472055924 14.00192377788796 C 8.12905723585476 0.51561095069054 12.94375562259430 H 7.82634218511061 0.06651996332362 13.89177073280963 H 8.94383066517345 -0.08988372654837 12.54580041522490 H 7.28386839217898 0.42776015352050 12.25824857200758 C 7.17349433640812 3.09175677889843 14.18751163227565 H 6.19202494548744 2.89023418024996 13.75741653525021 H 7.27246531833578 4.17156423812697 14.30621347127631 H 7.16694745042117 2.66480750932529 15.19316411323747 C 4.30084303879510 0.76195801655394 9.22280884644204 C 5.58342978594418 -0.06687823243825 9.11336823254305 H 6.30612695460256 0.19587832899055 9.88590946668479 H 6.06518299693907 0.03223907188427 8.14321095850374 H 5.32577386896089 -1.11895004944405 9.25071835000023 C 3.62874912256718 0.43067982499742 10.56179598215832 H 3.31972663538611 -0.61603227046318 10.52607266461553 H 2.73708360868514 1.02354909516568 10.75653802597893 H 4.30497956882350 0.54595632167840 11.40591534282358 C 3.33949773514253 0.40629350188174 8.08891785537804 H 3.18159140929932 -0.67413635385845 8.10717730867076 H 3.73097047982677 0.67014608087373 7.10971760118883 H 2.36217336927274 0.87069920106078 8.21892864543567 C 3.44815038630262 3.80643278669391 8.86073031539879 C 2.32272921462693 3.58632163066551 9.87410439434824 H 1.78186276377502 2.65668498778680 9.69872598319472 H 1.60155859307655 4.39970228380020 9.77282285563468 H 2.68297419713728 3.59474602065739 10.90324261983213 C 2.89694388973478 3.71227633328814 7.43767151278681 H 3.64531907821228 3.95439346594172 6.68688004166902 H 2.08981569647024 4.44247087745011 7.34561521465249 H 2.48188245043657 2.73792739740055 7.19557126562768 C 4.03995849051639 5.20409965881326 9.06022962445749 H 4.39738306216162 5.36096317971561 10.07601290688893 H 3.25556674800450 5.93923381025236 8.86846663624753 H 4.85825497965363 5.41157463651138 8.37068611987960 C 6.12523509065436 2.88825702557303 7.95912878870407 -------------------------------------------------------------------------------------------- Cartesian coordinates (A) of atoms in GaOP-CS2 optimized at the RKS-PBEh-3c level -------------------------------------------------------------------------------------------- Ga 12.09892218268936 7.54383715065872 17.47562064380736 S 12.01240664075848 7.93602600697839 19.85645493662198 S 13.94491485755462 9.34891481205916 21.61304231714239 P 14.59428236225071 8.92401057085589 18.73250183494007 Si 11.35424044306055 9.58635727810784 14.95704340705770 Si 9.43415460293246 9.47532466511624 17.46612829738062 Si 10.77586275961656 4.59600607014643 17.75393023598290 Si 13.01614524393280 5.09468181240054 15.54229500872504 O 13.83399477420533 8.42562062186282 17.47700090502981 C 10.74802926556221 8.57983168959704 16.44170030645265 H 10.17039306984385 7.77217571499791 15.96058200805725 C 10.11689213735089 9.37662436139359 13.54083827318980 H 10.03854663602714 8.32942311496070 13.24017079211620 H 10.43886844859572 9.93742347650759 12.66094730314272 H 9.11331046098672 9.71576861869604 13.79516324822364 C 13.01488461826072 9.04889864555894 14.23007187261627 H 13.84634517165319 9.14866716573161 14.92584243953821 H 13.23833473520772 9.67544695050143 13.36321022176135 H 13.00469965419647 8.01710538603897 13.87926880169914 C 11.53085945729474 11.43551909308914 15.31542097648536 H 10.59058152371530 11.91057079534269 15.59604598320185 H 11.89100208954477 11.94313473705476 14.41806845815851 H 12.24998079157300 11.64221233933469 16.10893061351306 C 10.08017823365355 10.89753704204713 18.52498952434997 H 10.78390526676074 10.55610091607476 19.28442035849724 H 9.23966680354646 11.35250410326002 19.05393849493463 H 10.55906148179036 11.68809725733056 17.94803291789893 C 8.54612892799295 8.29552948909483 18.64716746727827 H 8.23909060807487 7.36301301404196 18.17164307557687 H 7.64045163522031 8.77423157950288 19.02611101471334 H 9.15216988490327 8.04335783944770 19.51794335982544 C 8.07625222205721 10.17634068023185 16.34591461105334 H 8.42677562816352 10.96591855692602 15.68033726525959 H 7.27764357273411 10.60337778329024 16.95627461523917 H 7.62581874102736 9.40066885251601 15.72384753845181 C 12.30854449008601 5.56661490669206 17.22429855279972 H 13.06641319333231 5.26070487425425 17.96257066071873 C 10.28238330008419 5.00702254721634 19.53112564533429 H 11.12837023634149 4.93117312102544 20.21608614675158 H 9.52488261681650 4.29769775252224 19.87214710607674 H 9.85580347613009 6.00154484504254 19.65296225518722 C 9.28506848409092 4.90373654260506 16.63409728065400 H 9.04441112374760 5.96205362462463 16.52806675347366 H 8.40083901350993 4.41368601626594 17.04666997883786 H 9.43371477842937 4.50493085344806 15.63031721652145 C 11.08990260597629 2.72845126849787 17.76834433761025 H 11.09906012313153 2.28560079925875 16.77347036060896 H 10.30049366239341 2.22930614015947 18.33424957480736 H 12.03787049861625 2.47530501797492 18.24604704084267 C 11.81179627839095 5.49879208910998 14.14006164887287 H 11.03301016411297 4.73893476513330 14.06198898972986 H 12.32736757452843 5.52558858728377 13.17812143916326 H 11.30869067119581 6.45726023258144 14.26764169026284 C 13.43305817925403 3.25262202732426 15.39521879679234 H 13.96091770871607 2.87902067215787 16.27427570871443 H 14.08668654318608 3.09393343679637 14.53455154234340 H 12.55632676367814 2.62281655010665 15.25124529658062 C 14.67765219421132 5.94725503112991 15.22449744780985 H 14.65542069113038 7.02837178466255 15.34195635697676 H 15.01670107138729 5.73352908345755 14.20841038624520 H 15.44264725106041 5.55671023850908 15.89961344647095 C 16.05978526795088 7.80957877077478 19.00665076739672 C 15.50937130860401 6.37960278539200 19.05606420946901 H 14.78631172143715 6.23801902526279 19.86046864414973 H 16.34059514624619 5.69627170589916 19.24166209497376 H 15.04619842785298 6.08352415686070 18.11802540316396 C 16.99915262628442 7.94499761285864 17.80285099689471 H 16.48576434040056 7.81018243262161 16.85114390586694 H 17.76544079896922 7.17009198899499 17.87109532813164 H 17.51713802703176 8.90396825752342 17.78902195021334 C 16.83512445121448 8.07222650755568 20.29795770381045 H 17.23833651851217 9.07891173397168 20.36528600649005 H 17.68023264771139 7.38045276541560 20.32551927353769 H 16.23206317197061 7.89494480270201 21.18492144474767 C 14.98678479395901 10.72384141631805 18.46638192038763 C 15.37607704925639 10.92070606694677 16.99553783988661 H 16.26001068075097 10.35569841551811 16.70436055523978 H 15.60470849334308 11.97776455290432 16.84507392808478 H 14.56862091667769 10.66124221294762 16.31473841821410 C 16.10503002800447 11.24653509391532 19.36611166538707 H 15.90161221104295 11.07166308342193 20.42112332741459 H 16.19058899025266 12.32497246797011 19.21619668823494 H 17.07369656159797 10.81366622924877 19.11684873753239 C 13.70002700783246 11.50972152776250 18.73669048656039 H 12.85051192019471 11.11840740825777 18.17856536844553 H 13.84819579165691 12.54361480514941 18.41806660083553 H 13.43568914936738 11.52150589035660 19.79218088848997 C 13.46660432559944 8.74456728485292 20.16662105832850 -------------------------------------------------------------------------------------------- Cartesian coordinates (A) of atoms in GaSP-CS2 optimized at the RKS-PBEh-3c level -------------------------------------------------------------------------------------------- Ga 7.53764355813119 7.64617692102782 10.74816099216110 S 5.54674311845063 8.92525954382272 11.09216801939146 S 7.47961360985689 7.99116628833964 8.37182717147923 S 5.87850025595483 9.54962770004212 6.45998585418385 P 4.84318153428720 9.27323724737778 9.22510964492708 Si 10.13507033518443 9.63059858536844 10.47236080433008 Si 8.59033033828283 9.54276000064887 13.22370771049687 Si 8.81324427531916 4.71335814546339 10.47881356082049 Si 6.32319341796962 4.99891205077524 12.40540805418431 C 9.03188050534148 8.62391192884156 11.63251095642585 H 9.68845433496048 7.81521743772172 11.98881253618352 C 11.55312895807145 10.46273147874290 11.41478498009598 H 12.15156421272907 9.74287009805875 11.97557290307035 H 11.21600594719575 11.22709901711658 12.11596238382952 H 12.22204815884125 10.95363378103503 10.70442515311256 C 10.98212059132097 8.52060588763223 9.19675343961475 H 10.30263840815850 8.16781897442258 8.42087378871362 H 11.45036733664922 7.64655330907808 9.65314235356013 H 11.77371251328520 9.07821825921189 8.69151015819652 C 9.23421179461434 11.00376109512101 9.54242981935923 H 9.95716282810631 11.57666598689541 8.95760598723134 H 8.73436901568440 11.70474696939731 10.21052477316706 H 8.49342052834560 10.61850306004307 8.84332849007048 C 8.10841160783423 11.34506421761792 12.92851635192660 H 7.27332513636782 11.41694639770967 12.22925914024186 H 8.92550901635768 11.95058000751731 12.53521351109296 H 7.78839675888585 11.80465996151671 13.86576230810739 C 7.16620086520116 8.77351841132608 14.20276953649873 H 7.14864283627421 9.21242145777344 15.20310520281265 H 7.27571015082295 7.69632999327033 14.33476978055051 H 6.18622421314349 8.95984719188501 13.76314897944548 C 10.05978547391988 9.46270501557051 14.41336007684381 H 10.96087933947978 9.93679402582012 14.02823842084921 H 10.31221672474088 8.42523556085616 14.64385868391456 H 9.81311502887530 9.94912025422000 15.35937846745078 C 7.23718782636666 5.67354247757740 10.89807308383590 H 6.56447001439890 5.45556113084087 10.05358660512593 C 9.29941282162422 5.00773901829463 8.67670425304305 H 10.10309825059624 4.32659844367765 8.38870586063321 H 9.66142589093040 6.01802494355783 8.48557095612490 H 8.46442670777202 4.83011461503333 7.99688053271532 C 10.28957032640271 5.17899032082422 11.56684313009067 H 11.05866909528119 4.40719898549547 11.49538349301249 H 10.02840372355869 5.27645207109600 12.62099101391830 H 10.75371693667404 6.11490448707153 11.25471465698342 C 8.60153796085836 2.83825988250738 10.63754585930857 H 7.77657042048706 2.46314903290386 10.03033201159063 H 8.43502539439455 2.50626846058275 11.66287802632726 H 9.51086511472594 2.34591900665342 10.28550184832935 C 7.49842549096952 4.69232614670693 13.85403320608046 H 8.06140346120137 5.58799816134708 14.12346863635682 H 8.22624666939083 3.90817870213649 13.64026275589021 H 6.94206050823923 4.38292315421926 14.74066594996324 C 5.45669873411322 3.37671079009104 11.95094924691288 H 4.83982908561191 3.03252514424751 12.78377244281093 H 6.13625623136291 2.56694936335641 11.69308388324169 H 4.78804263302031 3.52335413649581 11.09935059572856 C 4.90304348248581 6.07402900796391 13.04366202659051 H 4.40466029791038 5.53841761606635 13.85557420347171 H 4.15037994389947 6.26098178976522 12.27650894443628 H 5.20840248458040 7.04067494786118 13.43630808874368 C 3.47024654376998 8.04272703911462 8.85423460873059 C 4.05583921098177 6.64374490285783 9.06191346690204 H 4.87892321602240 6.43265256581016 8.37914533320129 H 3.27078612904454 5.91028993250643 8.86607444036373 H 4.40526781102834 6.48970626177918 10.08084964534932 C 2.33871745694384 8.26872107241590 9.85956013685258 H 2.69293962877644 8.26216089873755 10.89079065364292 H 1.61530938693573 7.45756824241825 9.75584046934608 H 1.80222334162700 9.19981204383846 9.67840316437378 C 2.92756920505888 8.13316572187562 7.42774499728756 H 2.51862879667574 9.10845181842404 7.17918834626415 H 2.11756872232862 7.40623975553636 7.33401602077093 H 3.67932398164702 7.88487681561522 6.68244611719425 C 4.32647236152997 11.08471285588346 9.21437711014549 C 3.65056375332510 11.42284116211517 10.54980418127179 H 2.75825263780165 10.83090162016976 10.74458756466483 H 3.34198609129761 12.46954133937060 10.50863684872064 H 4.32444828229803 11.31048285554303 11.39619398213464 C 3.36844893959204 11.43812920295237 8.07699816054340 H 3.76222643874687 11.17064068369714 7.09978648718255 H 3.21135984821972 12.51879593958387 8.09162600056524 H 2.39036714191740 10.97496571237019 8.20603886422376 C 5.60973305345015 11.91250110819054 9.10554693122644 H 6.33001784632067 11.65089197313290 9.88071577354924 H 5.35292160532996 12.96532031340574 9.23906098514109 H 6.09363326790522 11.80935917606909 8.13688145790942 C 6.15327306592407 8.95355088894459 7.96252694683497 -------------------------------------------------------------------------------------------- Cartesian coordinates (A) of atoms in GaSP-CS2 isomer 2 optimized at the RKS-PBEh-3c level -------------------------------------------------------------------------------------------- Ga 7.59295585691658 7.61802066957349 10.48300497125384 S 5.64124529927965 9.02329008370550 11.16060274030899 S 6.02538119862379 9.01119976936270 7.79726752977418 S 7.96592845364063 6.95722130449116 7.36403292422337 P 4.73049260237673 9.35936044953669 9.40865027912537 Si 10.12065488931065 9.74577579147039 10.09058429387540 Si 8.88963587923244 9.29456647812086 12.95830404870047 Si 9.03549550546640 4.80082173254549 11.03168164763754 Si 6.13992238944042 4.95032588817319 12.16185551939059 C 9.18512497669381 8.57771822219481 11.23686305607572 H 9.89690511956036 7.75764819794001 11.42457719953581 C 11.50505994355637 10.69042452220230 10.97926891815933 H 12.23481253428270 10.01208316621359 11.42456942233271 H 11.15425112115777 11.35757157545684 11.76692376946420 H 12.04275979440749 11.30547632028297 10.25394326453889 C 11.01607658283690 8.81962663923805 8.70954810446655 H 10.35651675501846 8.20837024890188 8.09507004425532 H 11.79185721080597 8.16333816575567 9.10862495597705 H 11.51249072404531 9.53360317256726 8.04850216640573 C 8.99917478633122 11.04424217633631 9.30805506241324 H 9.59152228850108 11.75223128884421 8.72499783479838 H 8.45554947387296 11.61422454459602 10.06176620900322 H 8.26840903043859 10.59976402629166 8.63209991507091 C 8.30375417933733 11.09144751730269 12.92138785909964 H 7.38155903418243 11.19039617801077 12.34708521058872 H 9.03669151387808 11.77449113971018 12.49142092169693 H 8.09507477435270 11.43779307802027 13.93566637155101 C 7.60050249745691 8.33865042190447 13.96574324871456 H 7.69780422683021 8.60368055524262 15.02104599066520 H 7.72791990591700 7.25746940760026 13.89799017219146 H 6.57321655695377 8.56690037676473 13.68084632405752 C 10.47862975927556 9.17751278236982 13.97900841078220 H 11.30450069348586 9.74708924115871 13.55541767768393 H 10.81040672757491 8.14065175702175 14.06734115095721 H 10.31187362674888 9.54816577070292 14.99260045739190 C 7.35220017544263 5.66118800235577 10.89176437545059 H 6.95143122999335 5.28204000600192 9.93674391154491 C 10.21038609892708 5.24150093376769 9.62301563612132 H 11.14125328212369 4.68261366000094 9.74851019317759 H 10.47110389154896 6.29808515394731 9.58460478367323 H 9.79623984573015 4.98361430676218 8.64925797262249 C 9.93647196868081 5.20728280392152 12.65358208434990 H 9.79327543305697 4.43562672135950 13.40963773063642 H 9.61303370919060 6.14949726429488 13.09617824215459 H 11.01083795862163 5.28819840497769 12.47684200639202 C 8.84620159927134 2.91848275333991 10.90463045811021 H 8.37800407376073 2.63750604321614 9.95911633640213 H 8.25507001836748 2.47478870444293 11.70557308089448 H 9.82950113138276 2.44361528463777 10.92821910466858 C 6.94145164276486 4.29911117546663 13.75024704726727 H 7.46436083656540 5.07660521197133 14.30812854165540 H 7.64543431789890 3.48343459786967 13.59110769379710 H 6.15235002066562 3.91733658500839 14.40210525598869 C 5.25805540991126 3.49679832295446 11.32404460143949 H 4.56383644604231 3.00498512791131 12.00825901248528 H 5.95518088225518 2.73964553718084 10.96370538141356 H 4.67705055396575 3.83417330401550 10.46230778523368 C 4.75129864428830 6.06507497392021 12.79795361275155 H 4.14432113237289 5.47958982830040 13.49316689148789 H 4.08755748761613 6.41362236714818 12.00987621565900 H 5.10955511114273 6.94001518106805 13.33753922418660 C 3.31383607049696 8.15220255427714 9.17440759223099 C 3.94302140327959 6.76209776797523 9.03212468282965 H 4.49806320414848 6.65114922016621 8.10180665567397 H 3.14192262505391 6.02007693710397 9.02821792075638 H 4.60804376897573 6.51563228534382 9.85839795399283 C 2.40183746467337 8.17202019840147 10.40333574194161 H 2.95443899610473 8.02430856311064 11.32934193811925 H 1.68126864464635 7.35671470449306 10.31464380695026 H 1.83277947200993 9.09460449425632 10.49216007979899 C 2.51060816646127 8.46262071447082 7.91311445807879 H 1.92316016128598 9.37535581726068 8.00554023160256 H 1.80539756626625 7.64720769505654 7.74029887886210 H 3.14110326018581 8.53688365385144 7.02616058022818 C 4.26001899558095 11.16476696612092 9.24465132401887 C 3.06600247453935 11.47080812672102 10.14882607181171 H 2.13827628961566 11.03749063556741 9.77755729198062 H 2.92286995611578 12.55253985170161 10.18230654155753 H 3.22546387737692 11.13131065521721 11.17291484840401 C 3.94091387721306 11.53184323067370 7.79271731863844 H 4.79587917376314 11.38578908575949 7.13262720097214 H 3.68967368751657 12.59387569404926 7.75761020076174 H 3.09422084332720 10.98863321112135 7.38108759527293 C 5.46347766832420 11.99144123517899 9.69914207568793 H 5.70658893478844 11.82778532126798 10.74709716672217 H 5.22214206972118 13.04855323097538 9.56944421749142 H 6.35348540779345 11.78167117130653 9.10858352459309 C 7.17970517135683 7.83819788111897 8.47517694428859 -------------------------------------------------------------------------------------------- Cartesian coordinates (A) of atoms in GaSP-CS2 isomer 3 optimized at the RKS-PBEh-3c level -------------------------------------------------------------------------------------------- Ga 7.70756703185530 7.53751150939867 10.50307829198409 S 5.83226875308258 9.02006822895994 10.85772696532145 S 5.89215723820030 9.33793947700107 7.20717244385840 S 8.02042116121005 7.34686723132518 8.10390228035669 P 4.74562930866951 9.40968012632009 9.18690164419407 Si 10.17882025698630 9.72587226983606 10.08877612798053 Si 8.91070498431434 9.30304080150845 12.94325692153863 Si 8.98156799055689 4.70276950517359 11.07405322096198 Si 6.07442279546342 5.00328083778404 12.22721963111119 C 9.26574372387360 8.54680775790368 11.24848474790497 H 10.00083180663954 7.75360757988091 11.46110396225675 C 11.48564256856456 10.75742244461274 11.00012965282118 H 12.24384621077109 10.12348176983047 11.46332740380887 H 11.08709846140169 11.41157319233179 11.77520919688454 H 12.00269161355130 11.39442026986504 10.27870341711901 C 11.19458761413451 8.79553486263423 8.79543417622885 H 10.60171534495437 8.20249958513132 8.10149438598067 H 11.91351429872450 8.12660460848728 9.27378167052108 H 11.77203251152714 9.50870804607479 8.20285838062005 C 9.01002307116154 10.94453298272178 9.24877224627547 H 9.56779957304440 11.61214611127657 8.58922635201185 H 8.49270588880952 11.56616992748640 9.98026430606712 H 8.25127838995171 10.45299511399749 8.64113665684286 C 8.28644899747550 11.08508457896655 12.85442008779278 H 7.37291429265137 11.14925864940717 12.26133667580069 H 9.00834037324826 11.78083944693173 12.42743202294367 H 8.04838718055140 11.44288554324912 13.85835835878802 C 7.59378661425812 8.34763603526075 13.90803178839081 H 7.60219002905206 8.66090478346599 14.95441898224357 H 7.75998231118265 7.26960727877319 13.89726898838165 H 6.58638170770304 8.53292746231618 13.53379263403771 C 10.46911671906156 9.22729857384892 14.01173172582947 H 11.30234772004601 9.79160016891764 13.59511544517453 H 10.80572421008537 8.19586200467245 14.13812319947689 H 10.27144003160677 9.62422934707834 15.00961249043604 C 7.32874446340582 5.61773962999133 10.94704591904576 H 6.90092640058609 5.24288557925133 10.00261753840129 C 10.11604907402177 5.12640541544426 9.62175856785211 H 11.01811163831966 4.51235828649241 9.67742926384784 H 10.44631708187721 6.16600593752585 9.60767829009344 H 9.64941865893837 4.92234269966548 8.65686518567553 C 9.92759086624003 5.10319291693763 12.66578886746909 H 9.63830506608978 4.45655837316218 13.49342560440481 H 9.78324452478494 6.13165801760593 12.99848550250597 H 10.99912249214049 4.96429456093177 12.50888184695804 C 8.73889115411584 2.82763776531149 10.98069219090322 H 8.23559873441421 2.54046709504417 10.05551285552629 H 8.15565036247520 2.42348943979002 11.80840425081164 H 9.70662612559447 2.32171199818123 10.99081613181225 C 6.84040228247293 4.37380128299842 13.83976184150660 H 7.40708254189964 5.14037854476646 14.36896147430794 H 7.49914876504927 3.51655444918191 13.70222980967091 H 6.03683271990703 4.05460586868079 14.50718518739325 C 5.15762850082268 3.55165691353863 11.42590254788352 H 4.43346486682755 3.11140673410219 12.11414503498982 H 5.83374761190251 2.75659917914691 11.10957977720626 H 4.60526745239637 3.87553412706955 10.54062655314227 C 4.72009975850132 6.20056573760254 12.78079267347383 H 4.06138448592142 5.66796255912247 13.47134592578492 H 4.10182103036236 6.55755523780233 11.95972281940354 H 5.10093816313874 7.07422176931342 13.30572431581668 C 3.41171983175831 8.10954722585643 8.96541515279182 C 4.13928075867947 6.76180782897908 8.94844590222346 H 4.86336592235384 6.68984514621560 8.13565084594174 H 3.40261891290251 5.96923145066322 8.79925914165958 H 4.65717005214496 6.55812101663953 9.88247646489034 C 2.41781147333097 8.15645264471845 10.12409332094192 H 2.91314667327375 8.16880265537428 11.09478434513627 H 1.78279162850247 7.26834377866460 10.08881278737539 H 1.76021151945188 9.02333016364466 10.06197994244557 C 2.67869049425572 8.27450872496517 7.63197992954373 H 2.09580879632526 9.19022348502086 7.57248167854957 H 1.97864532079918 7.44359190612611 7.52124900206596 H 3.35444208343996 8.24165177934697 6.77808676229936 C 4.14555162675016 11.17498559316574 9.39358746022221 C 3.48545405494585 11.38580458933591 10.75630272418330 H 2.56392385503196 10.81884810187637 10.87154878536490 H 3.23273599580030 12.44354331137608 10.86086246086463 H 4.15197176276813 11.12444677607425 11.57730354629376 C 3.17724552655513 11.54857961885209 8.27166802714233 H 3.56862443082945 11.32183000117947 7.27862993278038 H 2.99727532847192 12.62487036513735 8.30797522409170 H 2.20973871726521 11.06109958383181 8.38107299781261 C 5.39336498600899 12.06009752469669 9.30424521885696 H 6.11856916319256 11.82037636183775 10.08017060555507 H 5.09235870542977 13.10119474780243 9.43900699315765 H 5.89587532400066 11.98485540373771 8.33994465884825 C 7.15936562815411 8.34994895278949 7.14266080812625 -------------------------------------------------------------------------------------------- Cartesian coordinates (A) of atoms in (GaSP-CS2-iso3)2 optimized at the RKS-PBEh-3c level -------------------------------------------------------------------------------------------- Ga 8.13133162360267 8.19701820654558 10.84642622454440 S 5.83009407850910 9.04498997738343 10.90412633279320 S 6.25107482595397 9.92969502956183 7.52023261032758 S 8.84355944672883 9.07450650413556 8.80367204528894 P 4.98808366817975 9.45386348828972 9.11565936995526 Si 9.79898029873107 10.87781064378446 11.81246687826049 Si 8.04695767891281 9.33317043088602 13.91925819065022 Si 10.06509753147728 5.74193435216766 11.04117468396523 Si 7.08078478544240 4.91723429089144 11.41481255226763 C 9.02851595859386 9.22445927541864 12.31144837710244 H 9.88965771230705 8.59033167257282 12.57895566698892 C 10.50932896543142 11.80484352225919 13.30959775947315 H 11.27543311087688 11.21759933668141 13.81925594128720 H 9.76674588129771 12.09104082492835 14.05434679286483 H 10.98874082744216 12.72463423920351 12.96656011041052 C 11.31143633052718 10.64303405978202 10.70000548400695 H 11.09549119549576 10.19397092506840 9.73153039164232 H 12.07019328748004 10.03005766500859 11.19139528418701 H 11.76874899774444 11.61596559293200 10.50547815717103 C 8.57127015985010 12.03191372990539 10.96836381978227 H 9.04147098081681 12.99523231989635 10.75999191693576 H 7.69597799766262 12.22170740328208 11.58973705449463 H 8.22750858507978 11.61826796815966 10.02065537950537 C 6.97422364306994 10.88540685669813 14.04006728424032 H 6.26302048784879 10.93308703320282 13.21364924831704 H 7.54507442663841 11.81370295312749 14.03771791328773 H 6.39565382280562 10.86359262133584 14.96600272418524 C 6.85879789366772 7.88287585617155 14.16719528468793 H 6.50978660029672 7.86321200416752 15.20203251455970 H 7.32110067969530 6.91519852525383 13.96867479380820 H 5.97221057158820 7.96160983424609 13.53729554918255 C 9.23186218315276 9.26155255283514 15.39232056724411 H 9.94575109103097 10.08397213558385 15.40899975042205 H 9.80684594790719 8.33271292001257 15.38217528355830 H 8.68044924508635 9.28728742988472 16.33445202039898 C 8.26442967134794 6.19690985087566 10.68142636245516 H 8.16235416050474 6.05365382200402 9.59261942868887 C 11.28646007290432 6.85804129580317 10.12686783418151 H 12.29655378962318 6.45454639924898 10.23383744851179 H 11.30879229641093 7.87478689171314 10.51950528993809 H 11.06803465084974 6.94051754608252 9.06211202836523 C 10.48967159047009 5.85983726429728 12.88862379170175 H 10.51904684518266 4.88092978114718 13.36717877439622 H 9.77530079040263 6.46519034435165 13.44770160029041 H 11.47273007993888 6.31438992178167 13.02589539379947 C 10.46640860464048 3.98156179436586 10.45796203207321 H 10.23935150020120 3.85073977463391 9.39800088590398 H 9.91899813300025 3.21138876759528 11.00195519053830 H 11.53093669281778 3.77491906651992 10.58840497243953 C 7.70255468242945 4.09575122244220 13.00435405350859 H 7.86495097203033 4.80074705630288 13.81970574103661 H 8.62861285128705 3.53688110766222 12.87085820081384 H 6.94740690259867 3.38398170182942 13.34528755664733 C 6.86591868732399 3.54011451350627 10.12840010183454 H 6.24214626231453 2.73381429224434 10.51971149239241 H 7.81344506288982 3.09995287972188 9.81607046614034 H 6.37250906264555 3.92104119057511 9.23119500959233 C 5.31481654271071 5.46689549170222 11.80051248325235 H 4.80255338174772 4.64897016303118 12.31281178901705 H 4.74975159869739 5.67612305924160 10.89444804396825 H 5.25036338414597 6.34360728776823 12.44061432703428 C 3.91997363916231 7.99775098037411 8.61268459905587 C 4.88248012161015 6.84372502194525 8.31094696055590 H 5.41538419418600 6.99818226323714 7.37535896328833 H 4.29866372556211 5.92646838370276 8.20535560485637 H 5.60950607243771 6.67895693536770 9.10528930823453 C 2.98667361144161 7.60131130524719 9.75890940643963 H 3.51747296781212 7.45153789595399 10.69651997549860 H 2.50515985668468 6.65687127667864 9.49689231855865 H 2.19434343353873 8.32674961731429 9.92669568505437 C 3.10991518279050 8.30725270792053 7.35667012192920 H 2.30641322001206 9.01888159389786 7.54440338544707 H 2.64071797075782 7.38379991491150 7.01066058632337 H 3.73119130639917 8.67710404739958 6.54131861932901 C 4.07919762015721 11.09061635600172 9.28312763124681 C 2.85974750170299 10.91452290156538 10.18827860858582 H 2.05564244763823 10.36560735068189 9.70040344507563 H 2.46800085665696 11.90300254639372 10.43588240870135 H 3.10614307046614 10.41697683434946 11.12667197325878 C 3.64344527586905 11.64397473299683 7.92191535399489 H 4.48712591749142 11.90246969365129 7.28284971416770 H 3.08515426268995 12.56590936446976 8.09783197175978 H 2.99227101265586 10.97356381231070 7.36692364457291 C 5.04366751389502 12.08752613702933 9.93147221179284 H 5.30559200388195 11.80472104491385 10.94869753747894 H 4.55279298149340 13.06244434864626 9.96776812927088 H 5.96783968902422 12.20178014288823 9.36701709203478 C 7.60759311103652 8.79532602717251 7.60655394468191 Ga 7.61573007402565 8.06205731108038 3.04036968034930 S 9.48159244899160 6.51696398806800 3.24366971909281 S 9.32138377292257 7.04763305376805 6.73090787422913 S 6.72116546879347 7.78111264188573 5.22023760828156 P 9.56170820716911 5.73698765054214 5.09750059234770 Si 8.53924995892399 11.07427179438100 3.82008902695652 Si 9.99254582971416 9.72079145226657 1.39132802261690 Si 4.59465336934787 8.41672642578101 1.94124662785322 Si 6.37469766198200 6.25602509126335 0.50590855974917 C 8.42663655077371 9.78402936108922 2.44457312145945 H 7.67012646797265 10.17664203460222 1.74848783306943 C 9.23538527808396 12.73321134908448 3.22217812215784 H 8.64790283330782 13.15515224805913 2.40504123867359 H 10.27244831297594 12.67805555846355 2.88976109195201 H 9.20228053090597 13.45064429371073 4.04562117822568 C 6.80536337239931 11.50869677849857 4.43593583045421 H 6.23503528025241 10.63762295611521 4.75460363243245 H 6.23329004160360 12.01257251607236 3.65369306946775 H 6.86099529830790 12.19400008407386 5.28482623757709 C 9.64970078631330 10.49258603367188 5.23441398077107 H 9.27126932832717 10.80418282214700 6.20946532983427 H 10.65243223425972 10.91080913685530 5.13459855113879 H 9.76474831404766 9.40963562253908 5.26707668354897 C 11.56647648518291 9.82227458900915 2.42928797607401 H 11.57983287147127 9.04575148322013 3.19496936424924 H 11.68662268994041 10.78025387933249 2.93544693931655 H 12.44566768963153 9.67670716027395 1.79858150003976 C 10.18195015525317 8.19378891671714 0.28995869105469 H 10.97278745123132 8.38860489921687 -0.43847643317368 H 9.28078483456326 7.96448588120032 -0.27943862435752 H 10.47262361923419 7.29614160111337 0.83534190751117 C 9.94232469651004 11.16033840033561 0.16291101306745 H 9.88062249044441 12.13708393013646 0.63996955490556 H 9.07976278983587 11.06860486380412 -0.50123265727449 H 10.83313759944554 11.15977437039018 -0.46861519857867 C 6.05140891548214 7.21453184236764 2.10112853397222 H 5.69883470351165 6.44592784095318 2.80773145883401 C 3.83531305129528 8.80340490415045 3.62940244898275 H 2.91470098990417 9.37650631022859 3.49786296717261 H 4.49499212022495 9.38273577311415 4.27443316535857 H 3.57755218971454 7.88914414039999 4.16725693551766 C 5.05836237334713 10.06014594782161 1.12865628815574 H 4.15167477861121 10.58402493472425 0.81882034992006 H 5.67824649133069 9.93740426977530 0.23989281557633 H 5.58780737978045 10.72272936332224 1.81349279369566 C 3.14755214333302 7.72099474769461 0.93348340423963 H 2.76648516597625 6.78724173708877 1.34923001154104 H 3.38589240260873 7.54320817359778 -0.11530565359752 H 2.32704345148114 8.44197878178547 0.95685167747414 C 6.42333155347016 7.40961505253257 -0.99202943517579 H 7.14171605549438 8.22060974519794 -0.85780021692381 H 5.45616503736041 7.87026298223792 -1.19784199179833 H 6.71791043183303 6.86320238054374 -1.88983404291687 C 5.02579361698868 4.94842860693630 0.25424354349283 H 5.26844530340444 4.32227885776660 -0.60700350457905 H 4.03009175002119 5.35431312328083 0.09029355434155 H 4.96910341909147 4.28649389924362 1.12167829271069 C 7.95623497261556 5.21838034359648 0.47286598644035 H 7.95451961977623 4.62677042820307 -0.44620513345145 H 8.00439978215409 4.51586194143616 1.30595573684838 H 8.87871880316845 5.79330118900957 0.48269248627150 C 8.46271346434152 4.20999924281273 5.28741919575846 C 7.14517501606545 4.41410253024966 4.54031533979688 H 6.55681066910005 5.22879091579891 4.95236747039735 H 6.56398074551792 3.49330319917448 4.62783751761962 H 7.30253068535342 4.60936479935500 3.48031306198330 C 9.15446917183921 2.99486299166423 4.66532189417847 H 9.41658160496002 3.16412736112195 3.62048248330370 H 8.45357440189093 2.15827017465600 4.69026869191648 H 10.04338009947191 2.67862580875405 5.20681327319817 C 8.16749402068056 3.96642470478121 6.76592713889829 H 9.06157501810647 3.83892136139278 7.37429826702262 H 7.57854839588191 3.05179790589836 6.85969922588403 H 7.58573867599450 4.77759662666781 7.20104847558689 C 11.40171406407474 5.37754864958536 5.38139808296401 C 11.98110334259368 4.59388670789742 4.19848849415698 H 11.56766623498084 3.59658391537591 4.08592964719924 H 13.05325638017534 4.47875095825976 4.36911997035147 H 11.85566357265338 5.12586819965378 3.25683433864405 C 11.62836342014768 4.61420345031341 6.68719658920862 H 11.23783012593362 5.13945839037339 7.55837779433911 H 12.70366633559203 4.50331239966143 6.84034035408040 H 11.20487365484597 3.61112283192033 6.67473037589142 C 12.14833961231504 6.71840666576774 5.44479925386968 H 11.94026876578458 7.34400238244213 4.57793877901869 H 13.21922860548804 6.50539853710544 5.44721804009613 H 11.92850775449210 7.29413803697389 6.34062858732669 C 7.81214162948298 7.97086489582234 6.55225361561179 -------------------------------------------------------------------------------------------- Cartesian coordinates (A) of atoms in GaSP-CS2 isomer 4 optimized at the RKS-PBEh-3c level -------------------------------------------------------------------------------------------- Ga 8.22790931090428 6.98906373369578 10.18477621151763 S 5.79195988504082 10.77133761051224 8.47547920333079 S 5.66769873485327 7.39877618592654 7.65221284628950 S 8.44184559857647 6.68397590350758 7.58064821564776 P 4.63530287614695 9.24723904352442 8.14503019898143 Si 10.39602927270516 9.46583168386723 9.84412957782505 Si 8.50933768110897 9.23148982118884 12.42542532283006 Si 9.79374890641891 4.55470338833224 11.56857842773714 Si 6.64761183281730 4.23594440520085 11.42136589616015 C 9.38830024032207 8.35635180324032 10.99929556371595 H 10.15381904556087 7.74586089431350 11.50435445573849 C 11.41107732638166 10.70719658019940 10.85254777320134 H 12.04528339997131 10.21395832019109 11.59126881337400 H 10.79293096513977 11.43393968018186 11.38163927005207 H 12.06937511534001 11.27201904379473 10.18890144022845 C 11.65868405507211 8.43666652816100 8.88626922505034 H 11.19959389852120 7.63320354261055 8.30989872836069 H 12.40119622488182 7.98556145985252 9.54722737557244 H 12.20197545085986 9.07215531487135 8.18368624576263 C 9.36484597325434 10.44912020739559 8.62035463260667 H 10.02472045040315 11.06342342449115 8.00340021396779 H 8.66346608085894 11.12025489998744 9.11443502172981 H 8.77989981817115 9.82403440543832 7.94732365118345 C 7.68136611245033 10.83518080460902 11.89203340103042 H 7.04640887961276 10.70828048475614 11.01380509824149 H 8.41482014945322 11.60441760306127 11.64438284592030 H 7.06045903467940 11.23283749723315 12.69746338624135 C 7.20572393777622 8.09251842675226 13.20023092862541 H 6.73029758578033 8.58262758504377 14.05271665378655 H 7.66249954683940 7.17439869583724 13.57447406098733 H 6.40112676163048 7.80434580020870 12.52082742695620 C 9.73424221378463 9.60049693542815 13.81603191428387 H 10.52222053867131 10.28761639055007 13.50905308889106 H 10.21706928186525 8.69076896685310 14.17891212507420 H 9.22154595434994 10.05227141498083 14.66778489999066 C 8.18927690079998 5.06293934103843 10.71051087608485 H 8.26145493200003 4.58821200445138 9.71769535345731 C 11.26491267917780 5.00461213955833 10.47459472914876 H 12.19750378296207 4.63639351716243 10.90689343763520 H 11.37940813584611 6.07844775784984 10.32908627229950 H 11.16842094855445 4.55810284403148 9.48312260518549 C 10.02470915798695 5.35568073090391 13.26469133968818 H 9.23332686836028 5.08222155721508 13.96292963266878 H 10.05980255423361 6.44449428420462 13.22586716759758 H 10.96809994099014 5.02282843089325 13.70259650981624 C 9.89602310141964 2.68241632525258 11.82657894824373 H 9.79845497662004 2.13889202256117 10.88533552575447 H 9.13732981328818 2.29703743770096 12.50860094294974 H 10.86896129824680 2.42195192212704 12.24888438166677 C 6.65120125592319 4.10363410524526 13.30604399544787 H 6.71032011958773 5.08176737191504 13.78574158568579 H 7.46990943711483 3.49628075464167 13.69322581927356 H 5.72205307074843 3.63813632564704 13.64154960404678 C 6.52283964662980 2.49685453605928 10.68845773532282 H 5.64074099719637 1.97843462419601 11.06974213053433 H 7.38818965327221 1.87415591560516 10.91276797855616 H 6.42573375356579 2.53876079952619 9.60147297492459 C 5.03234932989444 5.09525592534746 10.95573142539754 H 4.19287615399578 4.41450518864351 11.11244216965290 H 5.00957049440340 5.40378919813326 9.90909777263944 H 4.84364646415871 5.97534021527748 11.56995944874574 C 3.54890842228658 8.88479751444216 9.62868952171362 C 4.52685464107133 8.63887184673827 10.77726340557026 H 5.21610095111707 7.82694548000766 10.55290274818207 H 3.96653383935839 8.35639058970239 11.67136330198340 H 5.10808914690903 9.52927313076451 11.00752465846239 C 2.70920226102387 10.11554031761159 9.97874618763179 H 3.32153399772740 11.01418745335499 10.04376197344726 H 2.24752027811235 9.95344495665787 10.95535645247143 H 1.90424548050138 10.29632492077553 9.26981582012378 C 2.65289138528246 7.66622480564876 9.43105723255112 H 1.84451363839924 7.86007321495217 8.72743763611559 H 2.18864986207452 7.40839588686638 10.38515575244102 H 3.20473648515322 6.78860289726031 9.09508982127310 C 3.72378141729631 9.40527234809715 6.50219616319484 C 2.70273389044780 10.53799031550796 6.63286658515436 H 1.83509614572781 10.24855786859383 7.22414844193072 H 2.33891182409428 10.79740672616739 5.63649661511671 H 3.14053344101692 11.43588466225297 7.06930655313306 C 3.02027326915533 8.12521692367770 6.04861948324723 H 3.71188055769338 7.30317972372923 5.86755615242812 H 2.51764861596171 8.32889050158970 5.10039606142209 H 2.25882968564125 7.78350526533905 6.74555420682110 C 4.76887708657383 9.80238344729276 5.45406328294339 H 5.25148065052154 10.74581712010902 5.70149935043828 H 4.26531329016550 9.91797956456676 4.49162833815388 H 5.54435883674973 9.04646579704219 5.33453454303822 C 7.19659821675595 7.27907671626398 8.47576861669254 -------------------------------------------------------------------------------------------- Cartesian coordinates (A) of atoms in GaSP-CS2 isomer 5 optimized at the RKS-PBEh-3c level -------------------------------------------------------------------------------------------- Ga 8.23268019375412 7.29242789442026 10.31164292573437 S 3.80827931630681 7.86173283978318 8.81475218913699 S 6.73170837559222 9.22561039781533 7.59864434767389 S 8.85148581278158 7.33808348188710 7.81233648340218 P 4.72085896846700 9.51130119596788 8.34535556626065 Si 10.75651347890775 9.46596310585351 10.37673910763061 Si 8.95193530841423 9.11522717243822 12.94647193510138 Si 9.33376104612520 4.41944068985449 11.02046096752415 Si 6.25355059307325 4.83047762604514 11.60398167566761 C 9.57942258706615 8.33901230769341 11.34060862387973 H 10.23562223301438 7.52929013910524 11.70301533399920 C 11.94134400222884 10.38394602579608 11.53909112201438 H 12.54136517543335 9.69030256882735 12.13071226313369 H 11.45519643161275 11.07041867836531 12.23184044452071 H 12.63837286780905 10.97516223479208 10.94067287113394 C 11.92292431031927 8.48350682905528 9.26197071866097 H 11.42539764975638 7.92537431832422 8.47121154428317 H 12.51214285035101 7.77227014915223 9.84460292797610 H 12.63018277432404 9.16444578270388 8.78337667478794 C 9.86294400972070 10.78048465431704 9.35959086220180 H 10.59226987983002 11.47353541189494 8.93504278695181 H 9.17782990338265 11.37190025060747 9.96839555792826 H 9.29567434662344 10.36564844957074 8.52716125918745 C 8.47770498100614 10.93519053144216 12.74917990785258 H 7.76926173197561 11.08802734783819 11.93440956469827 H 9.33408199050802 11.58155096627531 12.55778600886224 H 8.00125223030077 11.29525004865288 13.66343182547512 C 7.42685878720536 8.22782008601625 13.61662666597338 H 7.19751029287648 8.57939959756703 14.62487346591617 H 7.56909034036764 7.14745995322827 13.68072931897847 H 6.53821049941775 8.40704622437350 13.01124125827590 C 10.26728949793428 8.95294038698095 14.29266792928259 H 11.19639952869653 9.46739951673047 14.05140566458141 H 10.51297624329628 7.90412824833905 14.47360917386653 H 9.90240459867597 9.36269635960137 15.23672313228098 C 7.76674420053477 5.39314389697955 10.60581654137829 H 7.50628603034674 5.07565320277478 9.58315011049445 C 10.72353841325614 4.81920166109685 9.80485679408853 H 11.58457930738688 4.17563069026225 9.99911156288309 H 11.07201782013355 5.85028096687816 9.86839630261919 H 10.41545093810566 4.64976561021306 8.77214294416319 C 9.97364698188133 4.78362923142150 12.76611618865783 H 9.47373318396418 4.18010114930348 13.52285135202606 H 9.84542322091672 5.82768119938139 13.05675883964221 H 11.04066870835281 4.56152406628142 12.83029488519552 C 9.03747230404981 2.55773192719275 10.86395641003045 H 8.70967996209488 2.29523617716143 9.85635066232802 H 8.28765531389393 2.17914439148332 11.55891287091386 H 9.96210782822452 2.00916645345835 11.05519648966021 C 6.67231874062904 4.15564647529066 13.32260022296995 H 7.16704634083714 4.89432269530462 13.95494502375402 H 7.29965418204667 3.26442902093282 13.30712711771707 H 5.74137964350659 3.88193613408064 13.82424784805491 C 5.44308923597058 3.44535084806124 10.60549359665981 H 4.59231753280091 3.01807194163617 11.13958561278413 H 6.13339291738770 2.63045705699581 10.38369443756154 H 5.06831968964241 3.82552842575530 9.65294189448893 C 4.93058593518009 6.13853687012113 11.89012852164683 H 4.00802497237393 5.64954603957219 12.21185705890700 H 4.69570295678632 6.70000063481432 10.98643446192680 H 5.20251070013604 6.84539177000296 12.67296603914341 C 3.98839474964776 10.25584567462286 6.77443499190412 C 4.21304705671274 9.25001206028458 5.63760979965613 H 5.25543992576574 9.17649264722067 5.33328202112914 H 3.64039998860392 9.58103767813690 4.76857133876983 H 3.86520922554720 8.25368976818796 5.90843991657306 C 2.47609818833019 10.40121901307767 6.97253579852977 H 2.01528558440771 9.45274357029209 7.24415096944036 H 2.03592971905433 10.73182440789544 6.02934412714678 H 2.21082566764361 11.13779079815599 7.72743142256010 C 4.60122110160121 11.60409117049995 6.40223941582673 H 4.32358754101374 12.39190137053258 7.10155921752558 H 4.22453797505507 11.90306828839298 5.42170875619211 H 5.68938933517356 11.57476825324124 6.33146298254599 C 4.86867728510247 10.71773888678169 9.77845129598591 C 3.49283429864266 11.31669827836563 10.07502692958200 H 3.18731071983538 12.04564937896138 9.32515678753700 H 3.53632890210100 11.84161484765939 11.03170716723657 H 2.72241364133583 10.54918452750873 10.15351055641852 C 5.89132317822385 11.82571099475540 9.53480064440999 H 6.89068955386725 11.43300733965765 9.35218173384821 H 5.94433409820713 12.45155892029700 10.42870777108921 H 5.63112087307985 12.47741480919309 8.70421906530164 C 5.31438017898324 9.89155094113516 10.98418768672086 H 4.60896573550285 9.09885398275312 11.22512703944000 H 5.40358045297683 10.54958520957569 11.85129767732340 H 6.29250578609269 9.43930191538477 10.81861349174752 C 7.57898656089411 8.07980080265420 8.56058852502420 -------------------------------------------------------------------------------------------- Cartesian coordinates (A) of atoms in GaSP-CS2 isomer 6 optimized at the RKS-PBEh-3c level -------------------------------------------------------------------------------------------- Ga 8.17257277558482 7.31280108793325 10.24442317238088 S 3.89356348750225 10.57789543198336 6.52097701176709 S 6.48651215657237 8.86597922448250 7.34707780234019 S 8.69982923408697 7.12731163683796 7.79465375232193 P 4.50864432683162 9.46051990704215 7.98677078939985 Si 10.65330933612040 9.49703302933025 10.06092305192575 Si 8.92862041254986 9.35085875771256 12.70683579820594 Si 9.29980081346118 4.51679188369874 11.07472371109740 Si 6.33389507332959 4.92659958148389 11.96796060040076 C 9.52388353639713 8.44319108779387 11.16002284467553 H 10.19787125803497 7.67359492935306 11.57349442272233 C 11.84092144586059 10.54888549812842 11.09913866951662 H 12.47487229603072 9.93145722709341 11.73781542636608 H 11.35119592510833 11.28596267019697 11.73546593754709 H 12.50511743819477 11.09879118947585 10.42846651060874 C 11.80909931108337 8.42182939880362 9.02328315269596 H 11.30512628684042 7.83197548818057 8.25977459167637 H 12.37439826307811 7.73227446319390 9.65387288194169 H 12.53764062211911 9.05517764850636 8.51262080585665 C 9.70800549670389 10.68839564565981 8.94600168018057 H 10.41404100313100 11.33267712824562 8.41790498067542 H 9.04698827369614 11.34317060167389 9.51538839248314 H 9.10648679693383 10.19023246500205 8.18662325423314 C 8.36174612687836 11.11574412446435 12.34645906979257 H 7.56663761253701 11.13468142079365 11.59954166037894 H 9.15953990491125 11.76419915702854 11.98478921002252 H 7.96250749781611 11.57211558755362 13.25456673554334 C 7.45936809834514 8.49848541462963 13.53386716279251 H 7.28792047819798 8.92736259161022 14.52349424276899 H 7.61252355437116 7.42778803966639 13.67435561090756 H 6.53357964339169 8.62764593778611 12.97376935934269 C 10.29697178807434 9.35806702191020 14.00857401700905 H 11.19448989143483 9.88643991819903 13.69121905115878 H 10.59272376647588 8.33794270404489 14.26377235356337 H 9.94817564821060 9.83022468356713 14.92919746839956 C 7.67884707337742 5.44828814741584 10.73481544145944 H 7.31324338449220 5.04683883994911 9.77612934130538 C 10.55464727458573 4.74999740308531 9.68358101905944 H 11.42356723409511 4.11526213819871 9.87345014570665 H 10.91828685284998 5.77333377115057 9.59251664317352 H 10.14893353867933 4.46357716379785 8.71240190132844 C 10.11153290771724 5.11311897994318 12.68709468466995 H 10.11959590445642 4.33186803956728 13.44805315193384 H 9.60585892254644 5.97429523458487 13.12567672771386 H 11.15028473114626 5.40154358335397 12.51517981422670 C 9.02554260923329 2.64666468213120 11.17054112769124 H 8.58466207128912 2.26532927500954 10.24763939355496 H 8.38385976085206 2.33273131477800 11.99354592771179 H 9.98519876612369 2.14139787899904 11.29938039033467 C 7.00399583091181 4.47800036619987 13.68090468385664 H 7.44244172844104 5.32807278085960 14.20448107528171 H 7.75161703227240 3.68591164566504 13.67097731578753 H 6.17319403024032 4.12350029100197 14.29517372125806 C 5.49354654368984 3.39396271365273 11.24488742405504 H 4.70566759672451 3.03040592094883 11.90759098348841 H 6.18503875792202 2.56871549605726 11.07576787454160 H 5.02560066722415 3.62542338731852 10.28510958298659 C 4.91674318410917 6.14007747351823 12.30812439605985 H 4.44522188749095 5.86690645242286 13.25464146497676 H 4.14077240658364 6.08905779638215 11.54533035520838 H 5.22744585071277 7.17798705676460 12.40353823735508 C 4.64717575234749 10.43827107128246 9.57899683502320 C 5.75053468318274 11.47504874470952 9.35483834296892 H 6.73495184739961 11.01919512347343 9.25598061128778 H 5.77980585544876 12.14910406939904 10.21372390279205 H 5.56311613038010 12.07353949048185 8.46377749607048 C 3.32510260764329 11.17649439086708 9.81055414664349 H 3.05990200228561 11.79902270780821 8.95784652508750 H 3.44115241419327 11.82536804017540 10.68153840095982 H 2.49321971693374 10.50499885193186 10.01483107173533 C 4.97995930210865 9.57387860333708 10.78679867977099 H 4.19180238691463 8.86207274942756 11.02883955183386 H 5.11442842825248 10.21544707599408 11.66067503633950 H 5.90827107855274 9.02167026444891 10.64597228264809 C 3.58674621923336 7.83101061578450 8.10412894463407 C 2.25256879003449 8.07600784339654 8.81215808033406 H 2.37198265921003 8.27936281410211 9.87630218112479 H 1.63687741240149 7.17845816460899 8.72397382308437 H 1.69907348577873 8.89889205765357 8.35846921557705 C 4.39307421952247 6.75285372617168 8.82370278462360 H 5.21723761646887 6.38833618916111 8.21251332698162 H 3.74115312622100 5.89920346764621 9.02520819973204 H 4.80266025363415 7.07829819128108 9.77563752512940 C 3.31498190181308 7.36517856838950 6.67213240723284 H 2.66942313369999 8.05474244728737 6.13275045965796 H 2.82245288710896 6.39084130277300 6.71480222286753 H 4.23460058418801 7.24766654341956 6.09825930289124 C 7.41174937737825 7.93601546916497 8.45898963554194 -------------------------------------------------------------------------------------------- Cartesian coordinates (A) of atoms in GaSP-CS2 isomer 7 optimized at the RKS-PBEh-3c level -------------------------------------------------------------------------------------------- Ga 8.86219655424244 7.16582429734574 10.24783285866777 S 4.57909728106330 10.82518740789566 7.34124139812944 S 6.97109244480978 9.10328017952485 8.50162757774316 S 8.98862011942856 7.09924932319833 7.35467633733524 P 6.13219664618404 9.89280012785704 6.62563901940617 Si 11.48746037120887 9.13553805598777 10.30421391415512 Si 9.04527335339254 9.49121326813417 12.33571894566052 Si 9.54158982251741 4.47444932849584 11.83760670812929 Si 6.52715988994658 4.93868870903602 10.90987659940843 C 10.08218042686274 8.32351632025312 11.26370256771773 H 10.58587984559778 7.65940524501896 11.98257338920074 C 12.52007851390715 10.21344703089423 11.46549001488137 H 12.87640559052614 9.64898459028350 12.32910034184673 H 11.96687218521818 11.07439690000678 11.84431056846347 H 13.39971167461410 10.60033222753344 10.94708691269841 C 12.63350209145575 7.81652889889849 9.58942248656528 H 12.10044911913038 7.13126412527765 8.92683294675644 H 13.11428604609375 7.21790843771003 10.36475190625307 H 13.42964640109208 8.27856319523362 9.00193980572621 C 10.90071302865155 10.19472250741141 8.86010480108265 H 10.60301278225776 9.56679364213852 8.02097392452630 H 11.71630815439166 10.83059577423117 8.50963038553657 H 10.06170721085781 10.84535810926383 9.10312164789797 C 8.74645004793783 11.17253225782646 11.53846769220646 H 8.21048339793172 11.08114180224495 10.59193884257696 H 9.66624349678999 11.72700153619879 11.34912865682603 H 8.12857459465969 11.78719810292609 12.19610490157131 C 7.34012299274877 8.73778554172609 12.67053987870909 H 6.78629044517006 9.34999620270924 13.38556355493282 H 7.40652298876657 7.73560603616597 13.09946200428459 H 6.71467848322434 8.68316484557313 11.77495073828088 C 9.89439500970922 9.71676210833533 14.00516071710992 H 10.88545635760217 10.16070730781657 13.90703204665775 H 10.01481177360300 8.76200528358685 14.52125123535753 H 9.30817295862854 10.36507638017556 14.65909160657682 C 8.36377168748491 5.29598467854678 10.61734160446978 H 8.55985337864670 4.81548166138024 9.64389054451256 C 11.30433370619287 4.57182768922021 11.16840893903044 H 11.99910775803271 4.02578288673017 11.80955258076730 H 11.67013742922867 5.59676094276190 11.09777753766061 H 11.37507847755252 4.13690746034794 10.16961751757172 C 9.50017622459478 5.28891071547559 13.54283961234446 H 8.53964398443427 5.15895067780885 14.04119528208238 H 9.70287591102230 6.36032243433751 13.50796463697255 H 10.25955236883311 4.84267046162087 14.18819785414861 C 9.14561052402878 2.63951691989445 12.06227656755724 H 9.16456767784233 2.10652134048579 11.11005282513318 H 8.16784953244103 2.46661837940431 12.51363637573080 H 9.88688254279572 2.16828062810040 12.71088478654321 C 6.06484223266996 4.85627378203638 12.73959154012852 H 6.27054878174594 5.79004784873721 13.26448667554687 H 6.57620143801676 4.05631953764591 13.27602328155830 H 4.99308776305841 4.66913214496758 12.83294304046529 C 6.12029667554222 3.27505915474520 10.11216570820446 H 5.06661883322748 3.02328741990062 10.24698766153561 H 6.70708265739797 2.45611441338949 10.52887902980086 H 6.31127830005981 3.29819450187052 9.03739376563006 C 5.38397930607787 6.20930157476474 10.11402309230620 H 4.34432919030749 5.90157925100838 10.24635270714830 H 5.55566198862238 6.30054110566220 9.04167260378548 H 5.47297333945286 7.20853884170104 10.54196354250741 C 5.63860152103612 8.48597294315771 5.47584562815389 C 5.14405276359171 7.34029802045737 6.36006565851178 H 5.96636853371910 6.83982283970240 6.87103313332013 H 4.65117537650438 6.59697066353197 5.72979287848099 H 4.42149979129541 7.67952072207998 7.10303106079055 C 4.47161100589701 8.99350722161570 4.62038243178905 H 3.62105784574415 9.29246390825713 5.22888709986076 H 4.15597390406549 8.18161087756369 3.96111290030160 H 4.74627496255338 9.83867001359360 3.98982592991418 C 6.75470715229088 7.99147905195705 4.56152541094730 H 7.04383257281560 8.73705783692444 3.82113234435373 H 6.38624414910738 7.12356490203563 4.00975954979871 H 7.64025377320423 7.67649893778516 5.11124028957284 C 7.41757494994251 11.06903320623989 5.93964057268483 C 6.83575432385522 11.69594074509485 4.67005809249695 H 6.73758615384482 10.97722009485985 3.85607820789148 H 7.50855838370112 12.48357299359981 4.32379962476616 H 5.86042717002694 12.14690350559929 4.85472156756241 C 8.75751278532761 10.40038535758732 5.65030490348999 H 9.16053484371045 9.89686594106866 6.52640205485584 H 9.47656014871520 11.17038138025022 5.36199662186164 H 8.71316564290298 9.67823170388098 4.84026816463554 C 7.62291420641169 12.16325393400487 6.99040156998907 H 6.69612410315459 12.68224546037253 7.22695780574995 H 8.33561850149913 12.89178603762120 6.59802726025072 H 8.03812408309972 11.76717148639032 7.91787864755561 C 8.15516629244707 7.89283009230483 8.51962370538926 -------------------------------------------------------------------------------------------- Cartesian coordinates (A) of atoms in GaOP optimized at the RKS-PBEh-3c level -------------------------------------------------------------------------------------------- Ga -0.32078510701319 7.17352411992050 4.48286394158554 P -0.01884896176449 4.36113251259356 3.24701129393779 Si 1.04828583796025 9.56675411502578 2.88334587127070 Si -1.47291817796312 8.06374183889275 1.57600392916418 Si -2.52818500614538 8.07140858870511 6.54777064054441 Si 0.33814664274088 7.16337021499181 7.62719200316077 O -0.18072578070067 5.37224197639172 4.54168939833457 C 0.01870501590994 8.00117805994858 2.73935694194976 H 0.67144159582654 7.26649576930512 2.24247509965533 C 2.59012699381951 9.19841173061253 3.91512683772714 H 2.34556774942886 8.99253292179025 4.95975619067999 H 3.27847958653564 10.04579776457084 3.91430945675408 H 3.13864850063081 8.33520885255231 3.53308289117682 C 1.62821323698690 10.13270693307031 1.17687008376270 H 0.79792531187277 10.39878457203088 0.52105933455167 H 2.19903932322300 9.34940505614683 0.67468682149710 H 2.27524923532593 11.00875045509773 1.25082412354334 C 0.12576360028318 10.98153664189676 3.72629913402539 H -0.68557833457751 11.37637508879731 3.11590011146970 H 0.80954905625575 11.80788362298458 3.93028593120894 H -0.30732022224038 10.68054240956135 4.68175200218408 C -2.86603738842418 6.91999606874500 2.13647334728376 H -2.51402338885178 5.89160803492057 2.22753835601056 H -3.67764537222260 6.91958572006206 1.40566117170101 H -3.30937467403682 7.21320615608944 3.09090862743394 C -0.88644358516225 7.46546846250448 -0.11307297207062 H -0.51321963585104 6.44178823254027 -0.04201898243538 H -0.07850102785037 8.08517548097154 -0.50593244994882 H -1.69242577556950 7.47168153516847 -0.84883534998143 C -2.22124375851679 9.78867123713849 1.38967459462885 H -3.07241175256060 9.74065715005164 0.70714039326749 H -1.52094667272992 10.51501426120779 0.97531569916638 H -2.59150578924014 10.19188489086160 2.33328033177268 C -0.66898460796769 7.96315558762275 6.24095611637900 H -0.32612676981450 9.00736222173183 6.17932578907390 C -3.24908573963768 9.39284299169838 5.40510620173706 H -3.07356898477080 9.17804608289146 4.34951210440997 H -2.81227109651375 10.37273778322962 5.60781313430577 H -4.32860779044493 9.48583879786325 5.53739556772488 C -2.94984199082223 8.59285586078467 8.31342794912896 H -2.49154614042641 9.54873521251918 8.57186086870420 H -2.63314166138515 7.86414608658376 9.06041209631945 H -4.03005752722832 8.71308005354393 8.41875545505893 C -3.38053440410343 6.42530860327912 6.19467325603467 H -4.43244808869361 6.46855217028564 6.48366727380677 H -2.92448607611277 5.59961054005406 6.74155929941191 H -3.35515470279349 6.15750725097155 5.13675145121854 C 0.57484005456006 8.42894411330331 9.01049697215873 H 1.19934729501745 8.01944011493290 9.80687934799310 H -0.36572603920300 8.74175108507782 9.46331032640569 H 1.07379573290735 9.32738491522794 8.64161986608850 C -0.48822648259572 5.61507994024097 8.31224505104412 H -1.47114274086635 5.80534049613871 8.74501699659558 H 0.12875156645100 5.17512724851458 9.09816369818391 H -0.60667165838044 4.86136118085393 7.53296844784062 C 2.06906805482452 6.66362271022105 7.05833150613578 H 2.04044984182761 5.84167814826724 6.34241143774696 H 2.66083090878916 6.32328536037120 7.91085967550360 H 2.61958826787134 7.48775968042856 6.60108257396864 C -1.07829761996686 2.91515437761458 3.84903745307862 C -2.51592548995645 3.32030524789928 3.49882742528357 H -3.21124301586342 2.53266429439916 3.80203428677347 H -2.64368860004807 3.48096486572684 2.42708875365730 H -2.81939647245092 4.23250604017502 4.01443185366504 C -1.01601214417877 2.64482928150831 5.34993874975481 H -0.03124085691828 2.32845707875689 5.68594842287951 H -1.71892697963172 1.84682889604840 5.60661486726266 H -1.29885020563993 3.52419584150109 5.92623939081962 C -0.74593533406859 1.64434053095224 3.06919017287949 H -1.51714254873227 0.89027465713651 3.24734238981231 H 0.20407735026643 1.20581657386429 3.37398880080208 H -0.70878843126262 1.81903275680444 1.99158218697972 C 1.80504404936761 3.86938758666672 3.35011813881859 C 2.24553688283637 3.13050412762147 4.60896184676000 H 1.94656770986868 3.65762194508531 5.51566679589658 H 3.33538313658403 3.03594239616404 4.62938929491710 H 1.83818019149532 2.12093765305433 4.65774040092265 C 2.14455037430130 3.04939014839254 2.10152825496997 H 1.69031820247581 2.06066854506021 2.10497779068847 H 3.22626659231564 2.90487752303135 2.03512403912130 H 1.82447042915926 3.55737009180683 1.18968152208696 C 2.59349533678566 5.18099136996764 3.25047452974796 H 3.66025221518654 4.96139693564170 3.15639136400713 H 2.47807592531110 5.81067827288759 4.13268229249634 H 2.30657880689679 5.76438825044707 2.37250170792657 -------------------------------------------------------------------------------------------- Cartesian coordinates (A) of atoms in AlOP optimized at the RKS-PBEh-3c level -------------------------------------------------------------------------------------------- P -0.36246469499914 2.13511383927284 1.18646399251754 Si 1.23230451570679 -1.37668179603191 2.79339148820010 Si -1.22725730011418 -2.96602264053628 1.45536410321095 Si -0.61020532017820 -0.50639029024930 -3.37618768319845 Si 2.31185289259824 -1.26898222665606 -2.36691585590950 Al 0.13611798194561 -0.59961085694833 -0.22209403861532 O -0.19610357573465 1.07992876936604 -0.07293312634283 C 0.45965660078324 -1.26586300913426 -2.02561537526544 H 0.18004953460310 -2.33047144518287 -1.97311137339032 C 0.29720215902512 -1.87757653541295 1.23771441933864 H 1.00008723931632 -2.57678479037337 0.74933614687391 C -2.35162494168398 -0.10703906076980 -2.75829320118657 H -2.86160184900618 -0.98581060168684 -2.36008659007864 H -2.96782186106198 0.27728828005264 -3.57388076832863 H -2.34115309266161 0.65652277399226 -1.97895510360854 C 0.11647476799760 1.09859960047948 -4.05056877515234 H 0.18490474797031 1.85873376547387 -3.27200627268781 H -0.52529453130143 1.50143417420913 -4.83652768134463 H 1.11142353360009 0.97674039264659 -4.48009147087770 C -0.81441153030758 -1.74382900175346 -4.79030233648355 H 0.13307548432549 -1.99663711445886 -5.26629765214253 H -1.47345295020069 -1.34763731741688 -5.56527075203329 H -1.25945209365225 -2.67591101358017 -4.43599036049027 C 2.75335651467627 -1.64766118216823 -4.16481533125344 H 2.36707984723208 -2.62074424890443 -4.47262558083318 H 3.83821259683841 -1.67792122924455 -4.28549282941090 H 2.37137865125777 -0.90724948219225 -4.86803564486911 C 3.07422467243156 0.39142763725933 -1.88548190344229 H 2.53765528983501 1.23663564245609 -2.31868854843286 H 4.11253425565245 0.45829845413125 -2.21564503898789 H 3.08325392248661 0.53500285493948 -0.80170458810122 C 3.14051953452947 -2.61313403687776 -1.32412705444461 H 3.07065527309816 -2.41856790689830 -0.25222689625138 H 4.20266328254585 -2.69200208258454 -1.56354640021802 H 2.69560929095539 -3.59352017470764 -1.50548439805493 C -2.44696019336247 -2.74128904222644 0.02268026624696 H -3.28883480055075 -3.42896435818634 0.12760288098287 H -1.99289134095671 -2.94463579780657 -0.94955120924835 H -2.87192654204902 -1.73542010967679 -0.01394222070343 C -0.68671266068696 -4.77543349331992 1.44146907196763 H 0.01418191289165 -4.99337025662403 2.24879435358827 H -0.18983123414716 -5.03460911129892 0.50433046862069 H -1.53721550311860 -5.45012295364734 1.55478652090051 C -2.18885076472013 -2.64524219233886 3.04566747505410 H -3.09108362071424 -3.26003646201720 3.06110494167548 H -2.50348941142057 -1.60575905557644 3.14414919541751 H -1.61173162444863 -2.89882002094100 3.93592123345547 C 2.75176950021993 -0.37204562116209 2.28255863713922 H 3.39635516574437 -0.16343651513292 3.13869509043514 H 2.46381451312957 0.59473806120084 1.86287717731882 H 3.36385285591621 -0.89097896099237 1.54138887375803 C 0.25909832717596 -0.34931813490898 4.03482239340866 H 0.91966960499339 -0.05890346311868 4.85509659095615 H -0.58086283318003 -0.88613893165728 4.47379364909560 H -0.11533544064531 0.56882361289983 3.58084411573697 C 1.83582789772294 -2.94165283697107 3.66911845628662 H 2.42182549251700 -3.57813758903886 3.00326026801067 H 1.00467003711430 -3.54288292140713 4.04347690961703 H 2.46660864632765 -2.69831039250662 4.52616443084935 C -2.22358030083737 2.44646842094763 1.18409101909190 C -2.55928402635534 3.19458425131777 2.47832541168630 H -2.17261836968345 2.67226866614528 3.35534815730862 H -3.64380487290507 3.27182908161685 2.59192494768226 H -2.16228215929592 4.20825715954439 2.49703298748581 C -2.86519712326397 1.05740698395154 1.27693138344625 H -2.79658947178291 0.51001041139245 0.33661169681979 H -3.92861038682613 1.15518859260823 1.50942533762645 H -2.41622065670498 0.44621300611561 2.06444542873331 C -2.81128634598838 3.17603112901510 -0.01850712799479 H -2.50410895109561 4.22080692904654 -0.05894608053062 H -3.90399572390535 3.16662977070613 0.03438065554444 H -2.52752652386733 2.70494137653686 -0.96008845322494 C 0.52788756433351 3.64262305731341 0.48866747244017 C 0.15077514988183 4.88339260060777 1.29716719994889 H -0.85832601560033 5.23218670747643 1.07815763431359 H 0.83237303737321 5.70270129750091 1.05476462230493 H 0.22357707117718 4.71127783313829 2.37347307007832 C 0.32857770611390 3.89692478773446 -1.00165578033283 H 0.61348261920552 3.02930826176552 -1.59451551042220 H 0.96161456047463 4.73008043329730 -1.32020752298566 H -0.69677714410346 4.15359161684546 -1.25738038571299 C 2.01489157215236 3.35158774627046 0.73214477730356 H 2.22973908101870 3.18767688732028 1.78936394986182 H 2.62188665413761 4.19618530634664 0.39505752881656 H 2.35400622408568 2.47409569138398 0.17961049143614 -------------------------------------------------------------------------------------------- Cartesian coordinates (A) of atoms in AlSP optimized at the RKS-PBEh-3c level -------------------------------------------------------------------------------------------- S 1.09543898082793 8.82178094870336 2.06947112889546 P 1.56164772340601 10.85949846012458 2.50316710232890 Si 1.46051688962031 8.10954455760084 7.03630334850771 Si 4.20943505750019 8.67463771006985 5.52553223574427 Si -0.01023982072139 5.26998679012807 3.16546558332547 Si 3.05128940156855 5.06530118608649 2.35380174137170 Al 1.81429901917058 7.69632843445024 3.82987310268965 C 2.32715422355888 8.63734119855829 5.45438936405126 H 2.04006657383328 9.68199907053548 5.25656396101715 C -0.31107456062913 8.76557776033306 7.04990070922665 H -0.32655157984494 9.85601746409471 7.09768370579524 H -0.85402722952797 8.39886398477464 7.92328152945619 H -0.88134160216773 8.47474674713730 6.16681652601286 C 2.28759611156461 8.80989444180528 8.58686033477859 H 3.29939619960875 8.43266345197707 8.74109430578681 H 1.70818670333397 8.54472741573279 9.47371957833385 H 2.34582601644963 9.89907336509077 8.55328669859289 C 1.40988389917529 6.22930499432490 7.22813042311623 H 0.77477453520674 5.74700277944017 6.48329816222811 H 1.00932372106298 5.96212096465495 8.20802041036512 H 2.40072768512364 5.77916658773782 7.15188708656762 C 4.82670386740156 10.19897142725048 6.44864275676015 H 4.42848175412535 11.10959847759012 5.99733959282266 H 5.91566449032779 10.26545905997754 6.40788421326184 H 4.53824017571065 10.19947968734321 7.49943795480456 C 4.90037439998147 7.11393422720263 6.33098223691333 H 4.65853196203648 7.05748630672148 7.39340111643789 H 5.98816456892759 7.08218485143724 6.24645420929123 H 4.51556355119451 6.20735579400267 5.86145416193136 C 4.89643554101282 8.81922046742611 3.76697672793050 H 4.63065513690574 7.99292511415873 3.10169102749286 H 5.98747382133452 8.86723289097073 3.77137572445758 H 4.53076247006991 9.73530916492125 3.30016121418120 C 1.77331595630129 5.76842405371862 3.54982498726591 H 2.00477940141751 5.32450464975228 4.52975137592041 C -0.41623700467720 5.43885394480672 1.33189068721749 H 0.18925153762360 4.79314880463210 0.69544678269329 H -0.27540411358224 6.46526025801080 0.98845742839684 H -1.46145092291706 5.17838848904129 1.15363670144776 C -1.23884756570350 6.37360771576283 4.09719277293835 H -1.20356398675118 7.41682518233547 3.77324383221425 H -1.08592688444164 6.35013434502908 5.17787856093994 H -2.26021967640380 6.03047019206940 3.91761335987782 C -0.34107145606878 3.50787265825416 3.75641144702864 H -1.38925128002909 3.23963983927124 3.61056088177655 H -0.12721706743793 3.40606764051903 4.82239105054018 H 0.26184952798311 2.76779984134566 3.23117402465887 C 4.72852723753725 4.93195641956375 3.21651705760504 H 5.13738973766358 5.89210880799018 3.53095460827217 H 5.46242236714551 4.47379862049702 2.55044223397314 H 4.66526762779251 4.30053032835363 4.10522340751748 C 2.64994864156549 3.29959978828119 1.80219681116473 H 3.44729846848023 2.92729027330919 1.15532486998075 H 1.71852200813707 3.21509937424579 1.24207468214777 H 2.58404045465873 2.61979473199439 2.65337433249078 C 3.24060378234069 6.12795589817847 0.80672677156266 H 3.65039009350810 7.11608397235818 1.02299395376643 H 2.28935181168357 6.29018114757241 0.29873875068375 H 3.91565734017151 5.64478171173162 0.09735578642886 C 2.20739729474680 11.37814458907281 0.79528376351757 C 2.26794816930282 12.90529630931004 0.73555930100877 H 2.73907777452267 13.33723729241923 1.62097838821749 H 2.85931222677356 13.21301310082912 -0.13053520841746 H 1.28085008357746 13.35305817018347 0.62207398607786 C -0.15189121176092 11.60499787040724 2.81189548012786 C 0.06314264314131 13.04101929186232 3.30483048704721 H 0.45157552001691 13.70309778634794 2.53355221775967 H -0.88991885102225 13.46021298577608 3.63766253685570 H 0.75112572959745 13.07639001341924 4.15130827637582 C -1.12413674664023 11.58262359736518 1.64009747032567 H -0.82161467820220 12.25747736177071 0.83980766426509 H -1.22804996206970 10.58017480761154 1.22299377888883 H -2.11480996026649 11.90574067317149 1.97265581384381 C -0.75385906665570 10.80951178806318 3.97284114891567 H -0.07098241935370 10.74171642573573 4.82191555743380 H -1.66251180179309 11.30486635100603 4.32430552162298 H -1.02368481917606 9.79663316416087 3.67682257100204 C 1.45357835859046 10.84449239209996 -0.41985161421358 H 1.42453810813988 9.75573019956456 -0.43402284079320 H 0.43022219569138 11.20726675860020 -0.47690301411981 H 1.96452624705617 11.16967031705234 -1.33062010051890 C 3.64051507077913 10.83696115240561 0.75001817096910 H 4.25573053020403 11.24551716112895 1.55305340223027 H 3.66503062527863 9.74879034109770 0.82400588942281 H 4.10908321637555 11.11194562855008 -0.19857378083227 -------------------------------------------------------------------------------------------- Cartesian coordinates (A) of atoms in GaSP optimized at the RKS-PBEh-3c level -------------------------------------------------------------------------------------------- S 1.09173219062672 8.81078501844468 2.07461157395254 P 1.55338503121538 10.84589398848081 2.50772295834897 Si 1.48947793093175 8.12854291255277 7.03159537463113 Si 4.25478687380424 8.69776669827479 5.53366310872400 Si -0.05357681839230 5.25845635097134 3.15061312983072 Si 3.02533733381870 5.05799073252592 2.35810672458150 Ga 1.81905398998990 7.67584685223582 3.85327265026495 C 2.36927600925839 8.66654019305318 5.45522841680685 H 2.08469869132579 9.71106203327367 5.25577725026152 C -0.28874875851776 8.76456042458449 7.02971174059013 H -0.31918107030427 9.85472223119297 7.07424369342236 H -0.83372066998929 8.39284003283501 7.89977687258246 H -0.84807596194701 8.46320932122604 6.14306643937920 C 2.30228193875442 8.84122130183186 8.58329921259429 H 3.31401227392266 8.46814238037321 8.74728308949075 H 1.71608898848309 8.57725448687830 9.46607352480051 H 2.35629075239467 9.93040293899171 8.54587378735513 C 1.45153560942577 6.24831616278841 7.22249181717521 H 0.79920255686894 5.76619071068568 6.49256075944344 H 1.07340995568977 5.98044072758410 8.21110713961937 H 2.44087229221999 5.79958745167803 7.12380449791353 C 4.85020077409011 10.21922135791490 6.47715323234538 H 4.45226235229962 11.13109592439803 6.02798934291662 H 5.93915682767350 10.29174555219419 6.44656079606574 H 4.55298447082911 10.21224410406232 7.52533254238693 C 4.93840126258435 7.13660019717512 6.34519767346500 H 4.68421211173861 7.07845661309533 7.40468759525452 H 6.02727371503479 7.10861195775374 6.27374501413780 H 4.56283817817429 6.22889074827270 5.87049697237907 C 4.96959304368777 8.85890562639768 3.79037733474244 H 4.73809388540471 8.02442629449880 3.12413024478986 H 6.05834205030515 8.93937042306871 3.81932336272444 H 4.58743490817535 9.76362428328367 3.31501735911456 C 1.73334901253692 5.73349446586978 3.56087003437522 H 1.95795582260261 5.26233262822173 4.52897215254884 C -0.44124553965832 5.45271477356456 1.31591203822503 H 0.17208181821716 4.81623587127638 0.67749922411837 H -0.30016367960121 6.48366213418102 0.98680667338600 H -1.48398813918650 5.19160920023348 1.12436337715200 C -1.28798828331585 6.34175038757354 4.09420730032035 H -1.26075897222947 7.38677538012327 3.77725443025878 H -1.12799024619487 6.31191550718891 5.17383324230683 H -2.30670157211168 5.98949927557047 3.91756893351054 C -0.38241288496526 3.48436159878902 3.70755803416571 H -1.42968220699356 3.21825037591766 3.55137636221649 H -0.17493582235686 3.36347714118792 4.77280655093079 H 0.22307573771746 2.75347815383131 3.17259654457976 C 4.69780880367317 4.93121666997943 3.22973099544802 H 5.09799501898917 5.89441310936236 3.54634707141753 H 5.43886682833795 4.47897957216137 2.56759838616112 H 4.63423315645190 4.29935822218740 4.11809041796621 C 2.62877769431887 3.29518250859858 1.79633604621966 H 3.43168521095277 2.92649205927523 1.15428781044797 H 1.70217899606745 3.21493148746266 1.22759454637923 H 2.55528696617690 2.61061025652030 2.64297366021686 C 3.21852113492038 6.13275890259959 0.82117892594609 H 3.63227872196403 7.11707577854929 1.04587001469913 H 2.26965257481235 6.30246365813561 0.31150152612185 H 3.89360954781085 5.65096129783486 0.11079274817159 C 2.20760435915523 11.36452568219179 0.80225947461402 C 2.26277226649511 12.89152126056634 0.73730085603771 H 2.72714819706521 13.32819765167334 1.62395354169551 H 2.85792028775140 13.19844925080857 -0.12653682072583 H 1.27466253789501 13.33521450687301 0.61678018352082 C -0.16126546325572 11.59451956716659 2.80630403306347 C 0.05029348290559 13.03225285173397 3.29545166839933 H 0.44007032563221 13.69257999537544 2.52338492422757 H -0.90419388357679 13.45126549078688 3.62459166865379 H 0.73603232336933 13.07083588188804 4.14365007432480 C -1.12892666199434 11.56793148216908 1.63071453626076 H -0.82203396841964 12.23826408250441 0.82824302816715 H -1.23264538213209 10.56352998830243 1.21818718581002 H -2.12059185913747 11.89419138570007 1.95737969280826 C -0.76735209574584 10.80258423007401 3.96738517089390 H -0.08742867640462 10.73987950818941 4.81919678136538 H -1.67855764418797 11.29753724331932 4.31294688973525 H -1.03305752550393 9.78772279342181 3.67450725321360 C 1.46300768964003 10.82454860220899 -0.41614262902752 H 1.44312185753351 9.73552729807984 -0.43018484830065 H 0.43683815951498 11.17876380301113 -0.47721466750053 H 1.97480772872150 11.15362857653810 -1.32509788441850 C 3.64303844565989 10.82908126925392 0.76636914893291 H 4.25269360638945 11.24539695577039 1.56962577980000 H 3.67177103406361 9.74158148867320 0.84786666203345 H 4.11484844005285 11.10000270494531 -0.18184398296599 -------------------------------------------------------------------------------------------- Cartesian coordinates (A) of atoms in tBu2P(O)H optimized at the RKS-PBEh-3c level -------------------------------------------------------------------------------------------- P -0.47075203898203 2.16876319105598 0.82215078898424 O -0.31005403703788 1.06305534450216 -0.17144624759729 C -2.22155121049818 2.36274922493979 1.40223391290735 C -2.31506854403867 3.15655996865947 2.70445349345584 H -1.67044423775696 2.74237584196383 3.48218049901055 H -3.33931951180425 3.11678971620338 3.08245416410031 H -2.05922316971057 4.20732205360011 2.58290977508733 C -2.70345507674577 0.92897574476819 1.66136906856441 H -2.66112301417330 0.31812334872878 0.76176960783780 H -3.73733937880259 0.95363362425263 2.01367159041474 H -2.10908154507025 0.43035842559929 2.42991544127081 C -3.08681780880090 2.99672481753965 0.31451275363478 H -2.84992432324201 4.05020231712142 0.16014156198654 H -4.13970454036507 2.94207792524583 0.60053868183020 H -2.97725010424248 2.47910998911833 -0.63924347819748 C 0.34647831273613 3.72463351626592 0.23503384704317 C 0.09630960024685 4.92877791880570 1.13664292584656 H -0.93534513158833 5.27730957018647 1.08552958351529 H 0.73055651701429 5.76036272563057 0.82044915714230 H 0.33431027359277 4.72236198524157 2.18209271579642 C -0.09594473944805 4.01692903713488 -1.19949129984187 H 0.04495055507813 3.14898008317159 -1.84235469534380 H 0.49918717666490 4.83813677433797 -1.60570420235492 H -1.14251510480457 4.31424176468819 -1.26070186550834 C 1.84506870602133 3.39212763456588 0.23435080928342 H 2.22261172857996 3.20768605172863 1.24206691243389 H 2.40707693748028 4.23405118836139 -0.17624137991082 H 2.06211528641605 2.51449632828107 -0.37421666340939 H 0.18683200028121 1.97482884830126 2.07252099701795 -------------------------------------------------------------------------------------------- Cartesian coordinates (A) of atoms in tBu2P(S)H optimized at the RKS-PBEh-3c level -------------------------------------------------------------------------------------------- P -0.47462268185383 2.16478376970332 0.81220648677747 S -0.24779793208986 0.71392343483382 -0.47557857378324 C -2.23596480067890 2.35934771050566 1.40574694755131 C -2.31488126655016 3.19887930562695 2.68113382798078 H -1.65512024176713 2.81711514314969 3.46259260967779 H -3.33329854734619 3.15897364146492 3.07392421598833 H -2.07575596981660 4.24727826320255 2.52124303926759 C -2.72634898280402 0.94327630893947 1.72695014113361 H -2.71278542248730 0.30092013650965 0.84879829100334 H -3.75112794091636 0.99913365406364 2.10157571993974 H -2.11959218291227 0.46450738275379 2.49802440333614 C -3.09798503358340 2.95611484822242 0.29669721572262 H -2.86191098580706 4.00424096109315 0.10900050027198 H -4.15112696909395 2.90775077411420 0.58187035639957 H -2.97975034754394 2.40453821597278 -0.63700993302468 C 0.35495309983456 3.73756620674588 0.23705735571844 C 0.09893372858716 4.91799594084872 1.16954128290455 H -0.92817396351534 5.27691167250107 1.11046325933972 H 0.74413968748671 5.75072852771367 0.88046302158301 H 0.32209782547114 4.68397690258812 2.21208346444714 C -0.08567593805102 4.07137348402919 -1.18643699084273 H 0.06487410549603 3.22494231726694 -1.85548706945432 H 0.50528042041752 4.91060345785213 -1.56009039112118 H -1.13467417657267 4.36114718302854 -1.24073055411912 C 1.85312692572826 3.41001330134113 0.23576573308991 H 2.22538897394431 3.19465014956660 1.23929818973807 H 2.41031666475214 4.26968485574366 -0.14313017309977 H 2.07533971488816 2.55365530048787 -0.40003128552254 H 0.18272581378407 1.96771211013035 2.05164736409643 -------------------------------------------------------------------------------------------- Cartesian coordinates (A) of atoms in CO2 optimized at the RKS-PBEh-3c level -------------------------------------------------------------------------------------------- C -0.000000001 0.000000000 0.000000000 O 0.000000000 0.000000000 1.155329426 O 0.000000000 0.000000000 -1.155329426 -------------------------------------------------------------------------------------------- Cartesian coordinates (A) of atoms in CS2 optimized at the RKS-PBEh-3c level -------------------------------------------------------------------------------------------- C 0.000000012 0.000000000 0.000000000 S -0.000000002 0.000000000 1.545980423 S -0.000000002 0.000000000 -1.545980423 --------------------------------------------------------------------------------------------