114 energy: -142.520171309011 gnorm: 0.081136818310 xtb: 6.5.1 (b24c23e) N -2.58238227681852 -3.56337429626792 2.57725494805730 C -1.84313342404424 -4.56732281171915 1.78858266957238 C -2.17062984071849 -5.97581159831562 2.25374523847027 N -3.60566969883522 -6.03312212384300 2.61008189816484 C -4.49205092593565 -5.88759106378135 1.43890329141051 C -5.87267356776890 -5.47535228661300 1.90773469005630 N -5.80666864330294 -4.54105084548473 3.04804564221924 Mo -3.95898904604312 -4.29285984853146 3.83824675447457 N -3.20583797322860 -5.57429091049183 5.18857418317504 C -3.28245974221425 -6.99678357418973 4.82666880725590 C -3.96248638601691 -7.17655236038413 3.47797888031301 H -3.84479088140785 -7.58030179560821 5.57817685506008 H -2.27513007712854 -7.44373699659862 4.78324235269707 H -5.05429929505306 -7.16735642066513 3.58903380380151 H -3.66987560517822 -8.13189967218158 3.00963310362204 H -6.38197732876667 -5.01539425366538 1.04565310059068 H -6.46736859902018 -6.37041820035196 2.16588634379191 H -4.06183922555921 -5.10324439758059 0.80470281610409 H -4.53013617793205 -6.82304218717760 0.85452527898260 H -0.75268989131090 -4.43405676615662 1.88257149578039 H -2.07268036271926 -4.45930086336643 0.71382863348313 H -1.59979466098321 -6.21522972143224 3.15843400213894 H -1.92678144408018 -6.72309247794900 1.47959195704478 C -2.48310505182723 -2.19462101987231 1.96984358810407 C -1.02652917736250 -1.89171560265701 1.54827882346092 C 0.02558177240058 -2.00808306197636 2.65060991952022 C 1.44542658247779 -1.89766009942788 2.09137587452251 C 2.53036125028448 -2.33879968964417 3.05404323948417 Cl 2.46715576798858 -4.13267749936412 3.34042510239143 C -2.96513501882078 -1.13769434428075 2.97387120351454 C -3.07888766313059 0.27333537453519 2.38921437132680 C -4.00609897207097 0.29011518754260 1.17177380806411 C -3.56099186843259 -0.73314466794204 0.12552187849533 C -3.42294905909008 -2.13101766654151 0.73705345734015 C -7.18941466329980 -4.27538901343171 3.58067101220265 C -7.67066514052979 -5.48315713947022 4.42716683725938 C -6.88912782053241 -5.73204770409903 5.71410524794651 C -7.10214763819457 -7.12178144582030 6.32500342417434 C -8.52932910898721 -7.33969496573469 6.79560275145928 Cl -8.71270822418347 -8.94755707955284 7.59842291471846 C -7.24291229059429 -2.99654958822020 4.43233551612326 C -6.94102440762038 -1.72500433596784 3.63590268366275 C -7.90434844984812 -1.55582666194776 2.45933833502886 C -7.91404445640701 -2.81510466161618 1.59032412336535 C -8.21344222197419 -4.05340287056515 2.43518060281962 C -2.60607749860226 -5.32330027036881 6.55079003817543 C -3.76602706786030 -5.38136739358026 7.57326942794083 C -3.43391420303954 -5.09989123720345 9.03770271035165 C -4.68608236394399 -5.12288359353898 9.91435455472061 C -4.41460829937752 -4.89803543585680 11.39054736527106 Cl -3.41994831907911 -6.23316511993160 12.10563272392007 C -1.54461016110789 -6.39012747125443 6.91228570855384 C -0.25099927624224 -6.20199267693890 6.12172158919551 C 0.45600741679867 -4.89384312304487 6.54265174069605 C -0.51885933499014 -3.92930326453673 7.23218291467718 C -1.89388275863018 -3.93325520153516 6.55940091752321 H -0.74910329244763 -2.55517585211963 0.71375079893886 H -0.99638938985095 -0.87791318738912 1.12403005999225 H -0.08592719353108 -2.97092357489477 3.17350463110061 H -0.12290814145704 -1.22772122326262 3.41497187510683 H 1.53326006216979 -2.49185748190338 1.16724471796287 H 1.65974729962720 -0.85204338400533 1.80904803600632 H 2.43013536178839 -1.87381362286958 4.04310354969540 H 3.53392118809880 -2.14195167446582 2.66104545580289 H -3.97306567125991 -1.43264228605820 3.29759733588208 H -2.31145919891522 -1.14072725372111 3.86053790835227 H -2.08394095940346 0.65551752426839 2.10849352027105 H -3.45834471836427 0.95458674080944 3.16666035722134 H -4.04552519055763 1.29851304895191 0.73313434763825 H -5.03313596431137 0.04774463840012 1.49965814781354 H -2.60317323961915 -0.41620339354890 -0.31850368889039 H -4.28472548592154 -0.77127531214247 -0.70329330722851 H -3.07984630949205 -2.84093864738141 -0.03184679225111 H -4.41674116050733 -2.47630329871152 1.07412843148658 H -8.73676024386322 -5.32190446719400 4.65444029892234 H -7.63564937487945 -6.39027402213556 3.79969532498028 H -7.13764920263807 -4.96733736165146 6.46914594282128 H -5.81121198168664 -5.62132547262353 5.50702358528227 H -6.42413330963541 -7.25280419616610 7.18255822775611 H -6.84082530050680 -7.89935288365183 5.58838754635712 H -9.24936736515149 -7.33076331488815 5.96887073363907 H -8.82769319553210 -6.58784808939199 7.53792418351638 H -6.59705947988975 -3.10047714201747 5.31245609242096 H -8.26666343309900 -2.92800016315028 4.83633801037918 H -6.98222420252072 -0.84266402926877 4.29587005759915 H -5.92008327969161 -1.77891930940281 3.22094834993539 H -7.62413003985867 -0.67433174944093 1.86237533822621 H -8.92191797901075 -1.36988293385107 2.84412866658080 H -6.93210267623868 -2.92433919743120 1.09778543280533 H -8.66106475870180 -2.72079648105578 0.78768477192563 H -8.31193451221558 -4.95255702771572 1.81158278261449 H -9.19460062118007 -3.92115350328004 2.92051829073187 H -4.54548687873516 -4.67235258671490 7.24519386599630 H -4.23427713937798 -6.37791275464842 7.50121501589185 H -2.72571503428025 -5.84782183980801 9.42288801128534 H -2.94046345535293 -4.11849179387642 9.13935514326456 H -5.21997894012621 -6.07870974667549 9.78547509353964 H -5.38344961460248 -4.32771171344274 9.59265178992811 H -3.84866959993254 -3.97429902802628 11.56707757453780 H -5.34161822180784 -4.87105251716524 11.97437400281573 H -1.95449926616355 -7.40217891353646 6.80600557689894 H -1.32072813218959 -6.28677907309461 7.98354651618234 H -0.48473230076022 -6.16843109485359 5.04478387647277 H 0.41344602142745 -7.06572783383181 6.26528063069287 H 1.28968611948626 -5.11482126842062 7.22566954646279 H 0.89983092865044 -4.41079797050168 5.65991862513707 H -0.11295026213897 -2.90618321263592 7.21985712195583 H -0.63007598668044 -4.19590128503472 8.29473014189129 H -2.52803743958940 -3.19048305991008 7.06651790248617 H -1.76287510946459 -3.60522499345533 5.51339382173261 N -4.28986161386256 -2.59576629894008 5.33195320847367 H -4.99099062081663 -1.90697870632465 5.04599891424405 H -3.41773550368770 -2.08384745788466 5.48696757167863 H -4.58052718984518 -2.95454845065765 6.24633187475941 114 energy: -142.529844283799 gnorm: 0.032933738462 xtb: 6.5.1 (b24c23e) N -2.59294662636558 -3.56360101955240 2.57466081298402 C -1.85001159759926 -4.56157624121470 1.79779938413333 C -2.18940052391258 -5.97218968824182 2.25630071866253 N -3.61106109470309 -6.01275057348587 2.61961710229809 C -4.48504299833463 -5.89201204232195 1.45006561730114 C -5.86890526178754 -5.46950486687081 1.91230327001907 N -5.80662507066471 -4.54543589879938 3.04993153924250 Mo -3.96347286883585 -4.32244723497519 3.83109341704498 N -3.19767165322220 -5.56866215943370 5.19384352097465 C -3.28140325684701 -6.98086401606413 4.82642991212716 C -3.95548882992180 -7.15828051538041 3.47035638943864 H -3.84837614152009 -7.55927755809359 5.57417912413429 H -2.28092599764504 -7.43353515622519 4.77412629153778 H -5.04272116814722 -7.15845127690061 3.59091614534984 H -3.65752486774325 -8.11201289372288 3.00800640694212 H -6.36781629887637 -5.00863649515912 1.04920279016703 H -6.45886918533470 -6.36408048726720 2.16956455481048 H -4.06633833170286 -5.11069455527594 0.81021989468587 H -4.52930090370233 -6.82846140116697 0.87279924278542 H -0.76383578230442 -4.43511465330827 1.89925220766590 H -2.07417260188797 -4.45948905136229 0.72469813177998 H -1.61191566373504 -6.20773465101921 3.15360851962745 H -1.94428547993135 -6.71257038613444 1.47984626662096 C -2.47023345682660 -2.20864375932930 1.96970037470429 C -1.01811554273983 -1.89152168782698 1.54349055544834 C 0.02637229111228 -2.00901109013526 2.65402496646226 C 1.44209065727938 -1.89651747818992 2.08621608073043 C 2.52203845775686 -2.33480634681919 3.05594755469282 Cl 2.45961404571230 -4.12075819820227 3.33545028720029 C -2.96098335209628 -1.14865888959054 2.96659893178789 C -3.06968012265887 0.26260113415887 2.38504717361838 C -4.00565165161964 0.27910177906239 1.17993774169129 C -3.55413823351185 -0.73779400828680 0.13700998965549 C -3.41944140914251 -2.13305287319215 0.74599052558523 C -7.17874334178299 -4.28090720899521 3.56809080864867 C -7.67386083073176 -5.48132040951284 4.42370517764106 C -6.88488056855255 -5.72658903012745 5.70642276918551 C -7.10354854338303 -7.11743834799728 6.31278607454113 C -8.52976429358082 -7.33016382399409 6.79003529947720 Cl -8.70277143175529 -8.93744326925177 7.59234169247812 C -7.24984721377016 -3.00561690348206 4.42505469098275 C -6.94225147656190 -1.73871620867471 3.62702143749426 C -7.91717034930348 -1.56371265101091 2.46695874873984 C -7.91214148038130 -2.81760275596778 1.59905117333666 C -8.22195156312146 -4.05085285147137 2.44329016949083 C -2.60363069573004 -5.33650069204830 6.54602468725043 C -3.76431443099187 -5.38369482535928 7.57284849034426 C -3.43165794152315 -5.09745591619013 9.03722398405017 C -4.69013158280033 -5.12143902552831 9.90542778176845 C -4.41031317317942 -4.89498449344553 11.37998172077283 Cl -3.42153521874439 -6.23116853319525 12.09066095813897 C -1.53837942813755 -6.38786079496173 6.92765946609345 C -0.25504338343211 -6.19517555246336 6.12664337303295 C 0.45157546766687 -4.89595058737284 6.54358100522454 C -0.52686683793645 -3.94085908643532 7.22791568509355 C -1.89633074074332 -3.95107558617542 6.54735530905232 H -0.73966912521954 -2.55144380933583 0.71636807273853 H -0.98898746019605 -0.87792294009553 1.13701676493475 H -0.07777558700328 -2.96765984076306 3.17133604911902 H -0.11908909562079 -1.22362928092729 3.40241494023719 H 1.52795613428572 -2.49451477872750 1.17221740613293 H 1.65199011075353 -0.85627241670646 1.81010054738626 H 2.41808511137654 -1.87243111090976 4.03901136775699 H 3.52070180850003 -2.13999587998495 2.66152353620820 H -3.96802707304622 -1.44298673123232 3.27584840736132 H -2.30476404376608 -1.13845906977084 3.84334672336952 H -2.08518531603421 0.64519264419047 2.09997062792203 H -3.45716365402239 0.93800501134654 3.15562550295371 H -4.03551826614299 1.28074854680857 0.73954535244458 H -5.02487125632825 0.03760551787538 1.50413840109772 H -2.60283892596209 -0.42201176766771 -0.30362990131315 H -4.28110748371344 -0.77394588396102 -0.68182458032222 H -3.07798829148043 -2.82027072596614 -0.03444087713629 H -4.40910523246413 -2.47566305023504 1.08108406292570 H -8.72867736378944 -5.31609431334002 4.66453005730898 H -7.63845224753402 -6.38682679473252 3.80864156051389 H -7.15127233785120 -4.97719530597847 6.45958800804497 H -5.81131984526023 -5.61566226403014 5.48332284098001 H -6.43320236370377 -7.24463955158536 7.16848564405592 H -6.84940710035502 -7.89307322502875 5.58281856595864 H -9.24487982221106 -7.32815960838484 5.96674224240608 H -8.82255029415039 -6.58560887355610 7.53339991070729 H -6.60081141860266 -3.10506672391283 5.29672966752587 H -8.27129738378506 -2.92958764282376 4.81644907869096 H -6.99269360763186 -0.85964956775243 4.28146585260610 H -5.93274315708637 -1.80452772462429 3.20038187736632 H -7.63322832326940 -0.69124228846870 1.86957204282688 H -8.92775980294132 -1.38198104372675 2.84970083874120 H -6.93370259726707 -2.92012709189431 1.11572429990613 H -8.65884647882616 -2.72208982716624 0.80421875837844 H -8.32241016613913 -4.93664081568988 1.81299715772148 H -9.19778075253416 -3.90771322074053 2.92081929272377 H -4.53856752429316 -4.67397654112086 7.25100790961152 H -4.21711786809762 -6.37990159916225 7.51246049147942 H -2.73761945729793 -5.84740284226489 9.42441844356257 H -2.94767210122420 -4.12078713511509 9.13836456781720 H -5.20888747867977 -6.07811490031532 9.78346327874700 H -5.38036272800830 -4.32970238219373 9.58841271852279 H -3.84438949743632 -3.97797319269946 11.55538119735433 H -5.33353837135217 -4.87199232860196 11.96157602036636 H -1.93322662661633 -7.39837565047137 6.81675071398366 H -1.30335779650645 -6.27903938347310 7.98811670936772 H -0.48553761905722 -6.15386593355968 5.05685703776423 H 0.40985062511857 -7.05106354861595 6.27555814726448 H 1.27816109098773 -5.11577921271356 7.22616546296437 H 0.88624751847425 -4.41778533268912 5.66194319551890 H -0.12057446428292 -2.92395673274959 7.20403324552458 H -0.63253450287460 -4.20679910783401 8.28397523170421 H -2.51853941595569 -3.21628197539606 7.06765087357822 H -1.76131251519028 -3.63487770640582 5.50078082917982 N -4.28776406582253 -2.57380876805091 5.34645025032405 H -4.98606317807620 -1.87769238078253 5.08085645766007 H -3.41578503096292 -2.06456562368645 5.50170376333511 H -4.57290170388612 -2.94145347861204 6.25840340934091 114 energy: -142.532465414570 gnorm: 0.009704646395 xtb: 6.5.1 (b24c23e) N -2.60077084557519 -3.56223107606957 2.57490052235946 C -1.85655384751940 -4.55654011033565 1.80788513078147 C -2.20922908227133 -5.96732311399603 2.26681709017993 N -3.62087162882523 -5.98625720763536 2.64185306774275 C -4.48116682189158 -5.89125965587006 1.46741137653892 C -5.87205362576908 -5.46388953300171 1.91952133048927 N -5.80734062542956 -4.54901283399113 3.05763699786194 Mo -3.97187064091166 -4.30073736763337 3.84826595914413 N -3.19017489491309 -5.56224813035085 5.19061744843546 C -3.27854676455575 -6.97080922317333 4.83102275580867 C -3.95265489831735 -7.14345688661942 3.46939619173010 H -3.85237319294038 -7.54215870456208 5.57627370946331 H -2.28177845121852 -7.42848198474534 4.77870089456162 H -5.03799050721439 -7.15759480537966 3.59617704352357 H -3.64201682170843 -8.08864833499412 3.00186087177525 H -6.36101137485019 -4.99962231795902 1.05512509390290 H -6.46176502714074 -6.35845106644148 2.17200645208107 H -4.06945873612022 -5.11703759473847 0.81627215613913 H -4.52448296257230 -6.83490020171203 0.90529803123850 H -0.77310414737977 -4.43698101972178 1.91849006858359 H -2.07412527632636 -4.45656547801017 0.73425105752238 H -1.62155146153342 -6.20502133595169 3.15520178424434 H -1.97637561867501 -6.70378821643952 1.48541844888966 C -2.46873831150100 -2.22070648872693 1.97119246751141 C -1.01748545015715 -1.90113946719926 1.54307490099769 C 0.02675464368240 -2.01104506767717 2.65635334863061 C 1.44030717274919 -1.89540803872800 2.08174286577579 C 2.51705129250825 -2.33157488565842 3.05781127148974 Cl 2.44967791904960 -4.10938403003005 3.33464439786773 C -2.95665816154037 -1.15944155426325 2.96909649817292 C -3.06350620490381 0.25143276360994 2.38705788717770 C -4.00326240646462 0.26918113022915 1.18719834137688 C -3.55082024621249 -0.74513322416177 0.14451029330068 C -3.41504918769552 -2.14226230011918 0.74540061432360 C -7.17043531747358 -4.28618151266947 3.55950310931064 C -7.67709890468565 -5.48485082963367 4.41683271559333 C -6.88114516149680 -5.72246837850353 5.69755424590782 C -7.09955794899163 -7.11500206198948 6.29994247735958 C -8.52743397124028 -7.31979674841483 6.78061908561064 Cl -8.69278893850858 -8.92598157642644 7.58502337247544 C -7.24874002100004 -3.01247850394989 4.41993917613195 C -6.94196441765653 -1.74804087815328 3.61917532801877 C -7.92859120950249 -1.57175066727033 2.47071850991595 C -7.91561443348283 -2.82024742591232 1.59828834812613 C -8.21886197472698 -4.05686210336244 2.43931069952885 C -2.60265249507397 -5.34219672222990 6.53429291043642 C -3.76328374856284 -5.39126186471398 7.56673902930646 C -3.42717671229227 -5.09702088031586 9.03067809256686 C -4.69121981283688 -5.12114110778503 9.89326821037427 C -4.40558347715630 -4.89246882834013 11.36765070203834 Cl -3.42018648082049 -6.23082701304260 12.07031435851531 C -1.53922849824576 -6.39132056301819 6.92474955874206 C -0.25453531792318 -6.19599024048858 6.12642118647014 C 0.44985050797539 -4.89925210201302 6.54335261524779 C -0.53020935857190 -3.94448929726447 7.22117815626584 C -1.89772235025734 -3.96011779430718 6.53744906553720 H -0.73313956057528 -2.55563275238134 0.71931986092109 H -0.99131738199489 -0.88694819051655 1.15072894475609 H -0.06949288036583 -2.96489585709317 3.17397417195941 H -0.11781010288720 -1.21929970097946 3.39094412187397 H 1.52520267350931 -2.49934199981375 1.17648379836865 H 1.64474772646206 -0.85867790051861 1.80687491033046 H 2.40312172617920 -1.86713120422592 4.03508910245047 H 3.51348565597126 -2.13378946977386 2.66518123884795 H -3.96151660747276 -1.45723458829395 3.26882544138690 H -2.29770388906508 -1.14495426469257 3.83821166567952 H -2.08538180012872 0.63054609302604 2.09455684250817 H -3.45022420363731 0.92159886599488 3.15765155192529 H -4.02891992267773 1.26747681842165 0.74661313087803 H -5.01570260543154 0.02555593263230 1.51245053585466 H -2.60161403756367 -0.42935346575930 -0.28928852400229 H -4.27814410948760 -0.78145359556272 -0.66986950245457 H -3.07273562769171 -2.81597734979557 -0.04174091759463 H -4.40008894358189 -2.48349081295951 1.08309271436154 H -8.72232505695597 -5.30584611110342 4.66687318582261 H -7.64715168955445 -6.39027278962742 3.80943367872650 H -7.15656379339495 -4.98237158126525 6.44869661547926 H -5.81119224455712 -5.60795849090849 5.46347879760835 H -6.43273200859670 -7.24049568093490 7.15376135558370 H -6.85626616755980 -7.88879298227724 5.57085776660309 H -9.24124859590589 -7.32115711755953 5.96043089548058 H -8.81288229795374 -6.57793501280952 7.52439650429961 H -6.59514977565373 -3.10818974433005 5.28458771921267 H -8.26982531922746 -2.93689035187267 4.79936715467276 H -6.98814221843484 -0.87252394808139 4.27186212277056 H -5.94252220863149 -1.82968616026113 3.18229103543909 H -7.65173743407924 -0.69975539736891 1.87535667335180 H -8.93389575716599 -1.40149833732316 2.85921093676264 H -6.93658908131636 -2.91338118749550 1.12638124925240 H -8.66142443556660 -2.72824999702309 0.80641923299733 H -8.32617623054646 -4.93502051320225 1.80484236900332 H -9.18621921298242 -3.90532225633087 2.92114748472907 H -4.53475661287436 -4.68344967205314 7.24783542892054 H -4.20328169681792 -6.38890446548779 7.51811857107899 H -2.74299681203326 -5.84764723019564 9.42223103100276 H -2.95143762150116 -4.12193773482768 9.13072265970090 H -5.19854895855010 -6.07949888845456 9.77720483388550 H -5.37735900677505 -4.33272214655346 9.57753732792204 H -3.83665451169235 -3.98017453618340 11.53707426784786 H -5.32647203555676 -4.86829515845683 11.94852144461528 H -1.92171440136749 -7.40361917909801 6.81455897365096 H -1.30055809203414 -6.27236805279306 7.97870032192908 H -0.48593750313797 -6.14890463818224 5.06212452580211 H 0.40873203613480 -7.04909113216330 6.27826516855461 H 1.27078249618049 -5.11644702406782 7.22834064040334 H 0.88128877088004 -4.42400729491125 5.66328481419634 H -0.12827767642649 -2.92977736595303 7.18991333718250 H -0.63879255687131 -4.21023693641087 8.27240359887913 H -2.51598611159295 -3.23078517242956 7.05961835468861 H -1.76023980931880 -3.65502688118692 5.49063786810604 N -4.29273643699250 -2.53592212390543 5.37864777063234 H -4.98561525136998 -1.83037489900450 5.12880685771603 H -3.41428439350462 -2.03656281630120 5.52274720533860 H -4.56838515957787 -2.90736108745402 6.29060980899727 114 energy: -142.533127406124 gnorm: 0.007138670745 xtb: 6.5.1 (b24c23e) N -2.59909860993908 -3.56141101387817 2.58349650764859 C -1.85696728965283 -4.55571097122544 1.81974871213222 C -2.21561727731428 -5.96652462905412 2.27627385592064 N -3.62516684670852 -5.98266031951331 2.64883248290882 C -4.48084041839266 -5.88985671208157 1.47406013308318 C -5.87337536839391 -5.45827836970423 1.92089452811474 N -5.81391957407705 -4.54399329287481 3.05741377388871 Mo -3.97749026896361 -4.30035225530258 3.85187258668376 N -3.18870279022086 -5.56332041703510 5.19327958841556 C -3.28302938875202 -6.96942263595702 4.83513662686246 C -3.95682258051979 -7.13942049367952 3.47210020838321 H -3.86035655147730 -7.53492865896751 5.58134374745273 H -2.28835101618022 -7.43137266576168 4.78436759029336 H -5.04180674938795 -7.16152212683446 3.59926424056501 H -3.63722026432936 -8.07747567406140 2.99814125565284 H -6.35584886811588 -4.99055996769213 1.05533546797274 H -6.46730108125432 -6.35116345461255 2.16904666872136 H -4.06851239255697 -5.12233427654516 0.81558461916281 H -4.52245303008725 -6.84018792795498 0.92452126925942 H -0.77425248011695 -4.43926988127624 1.93776600650053 H -2.06806283439157 -4.45427776227509 0.74467603162297 H -1.62481344018654 -6.20958868379432 3.16082782148611 H -1.99404862720096 -6.70151842665153 1.49122582805566 C -2.46881467351046 -2.22704160370031 1.97595160128956 C -1.01820101434570 -1.90644539216790 1.54499472167621 C 0.02748019463198 -2.01073025786014 2.65813350223919 C 1.43988482228192 -1.89498885620548 2.07941205064406 C 2.51503855476135 -2.32819634261532 3.06025852230706 Cl 2.44699839296834 -4.10199866858749 3.33894691886628 C -2.95553577004187 -1.16594266345528 2.97435009849896 C -3.06172435508277 0.24494782795021 2.39266751350371 C -4.00387245672132 0.26138916512568 1.19421110444253 C -3.55032605167282 -0.75091082301917 0.14933167195307 C -3.41359606282758 -2.14936538050422 0.74790815940333 C -7.17303008710416 -4.28602898919660 3.55532185030345 C -7.68232208158425 -5.48439344136587 4.41325172149043 C -6.87879749520782 -5.72083878113696 5.68963270699392 C -7.09353315697605 -7.11449600171313 6.28962672939493 C -8.52193455808750 -7.31452075682454 6.77356944121238 Cl -8.68955600058748 -8.91920214406121 7.58071396510590 C -7.25023040718384 -3.01414619978673 4.41799131938812 C -6.94170804646003 -1.75270553305198 3.61251919992528 C -7.93831352974577 -1.57545756038398 2.47186188341413 C -7.92096751352185 -2.82070356111301 1.59412642027800 C -8.22263815081504 -4.05849669372007 2.43533603748815 C -2.60008174396184 -5.34370739963276 6.53049031187974 C -3.76231267450930 -5.39651897596932 7.56224453705421 C -3.42454969540207 -5.09594472524097 9.02429000782100 C -4.69078249103016 -5.12126184947033 9.88443241119354 C -4.40149880149836 -4.89059082630539 11.35853011667636 Cl -3.41800931574508 -6.23088107058441 12.05700747584419 C -1.53598437374537 -6.39225678596854 6.92387642108318 C -0.25080211817560 -6.19839823551095 6.12350107935706 C 0.45229099364637 -4.90068170161519 6.54133663759088 C -0.52979524059651 -3.94412338911806 7.21539590917582 C -1.89733106694571 -3.96130619185442 6.53100610791488 H -0.73148001401476 -2.56114675598152 0.72251085267034 H -0.99503417249146 -0.89249301364170 1.15325660361452 H -0.06473651203073 -2.96203571500993 3.18059179876331 H -0.11693453989092 -1.21401985042306 3.38690348267068 H 1.52460044616642 -2.50388794151554 1.17765750560091 H 1.64177339437555 -0.85915871808691 1.80075533020841 H 2.39369572848966 -1.85928690574934 4.03484210348655 H 3.51224901415512 -2.12694273758877 2.67100551799432 H -3.95944341596610 -1.46723382560363 3.27452014536231 H -2.29326702597707 -1.15380923850155 3.84030262850905 H -2.08343054822914 0.62017802306898 2.09590259861900 H -3.44420397359559 0.91497364298447 3.16510808534722 H -4.03003863592258 1.25955667670917 0.75382966988876 H -5.01490970800304 0.01529814866296 1.52140636740537 H -2.59992134006791 -0.43413662388811 -0.28103717497572 H -4.27660130038931 -0.78715390337197 -0.66578107710783 H -3.06661902035161 -2.81908780169056 -0.04016739976646 H -4.39755606890552 -2.49493508392197 1.08343161961475 H -8.72432940334578 -5.29734994935694 4.66841071111628 H -7.65894983471897 -6.39024581125872 3.80682681344408 H -7.15460389071675 -4.98323777072217 6.44187601523852 H -5.81052716271810 -5.60170525629652 5.45051621019552 H -6.42503836817326 -7.24263544892586 7.14133702851046 H -6.85699558713953 -7.88678163945392 5.55706674048422 H -9.23700126321330 -7.31474308308889 5.95453471864421 H -8.80275160970353 -6.57015635616175 7.51641659963900 H -6.59053486161680 -3.11100111959130 5.27759272837945 H -8.27009631975752 -2.93948618182889 4.79836362573668 H -6.97626881457690 -0.87648653958720 4.26387949732659 H -5.94646851989309 -1.84569084146162 3.16838557165462 H -7.67228780692053 -0.69863852346587 1.87861430052425 H -8.94190396785909 -1.41589759770704 2.86992941785770 H -6.93979344324495 -2.90863641799813 1.12587655457610 H -8.66599632000121 -2.73142639948555 0.80156169523012 H -8.33179048622225 -4.93621276298432 1.80076586169000 H -9.18712794349343 -3.90659399681678 2.92216160066394 H -4.53684184115095 -4.69453359281551 7.23985461322369 H -4.19366592871040 -6.39770082644134 7.51893873027587 H -2.74094527309389 -5.84531703202436 9.41840579796787 H -2.95179400604407 -4.11946954167404 9.12154077332858 H -5.19401489711813 -6.08163893896661 9.77009145747119 H -5.37762334343350 -4.33481998590045 9.56669976741103 H -3.82894235191880 -3.97946468373337 11.52225822807708 H -5.32125679522026 -4.86219024078567 11.94090082693126 H -1.91501583873978 -7.40625763859199 6.81859281512410 H -1.29846139270590 -6.26599274826796 7.97715275247041 H -0.48396296018886 -6.15074561891402 5.05980877332802 H 0.41192698484182 -7.05161187957545 6.27602901760310 H 1.27066744534162 -5.11685731153491 7.22972527524482 H 0.88585055945193 -4.42712969265842 5.66139862654864 H -0.13013088061290 -2.92906514816499 7.18071637213109 H -0.64177980421828 -4.20769759455469 8.26669266018060 H -2.51667829358256 -3.23239396912459 7.05060967182304 H -1.75996872564291 -3.66096703031868 5.48286810781166 N -4.29351515660865 -2.51049177628632 5.39668017393461 H -4.98190903854709 -1.79631819096139 5.15639111802534 H -3.41036387188780 -2.01709665203779 5.53464087664998 H -4.56432257122716 -2.87860816153246 6.31129750942245 114 energy: -142.533601927706 gnorm: 0.005711791556 xtb: 6.5.1 (b24c23e) N -2.59715650091118 -3.56378721070011 2.59456341700829 C -1.85414137867186 -4.56030525842920 1.83682254651860 C -2.22198367712602 -5.96986231341604 2.28844585428703 N -3.63225407502373 -5.97923666209269 2.65843741729471 C -4.48205432249957 -5.89059628719443 1.47938985826226 C -5.87515712080698 -5.45249571401286 1.91732394929122 N -5.81946005699782 -4.54057286395091 3.05546252954029 Mo -3.98507746363103 -4.29023844542111 3.86292801037655 N -3.18596493939601 -5.56623477501615 5.19173097281210 C -3.29232066811951 -6.97195873203998 4.83939849798188 C -3.96483099502279 -7.13923275728371 3.47596422301046 H -3.87529346790953 -7.52916530467263 5.58771119160354 H -2.30111017068683 -7.44243032630081 4.79289785982791 H -5.04973606467884 -7.16806201461943 3.60102386534978 H -3.63769000779318 -8.07120025478818 2.99548927198572 H -6.34965540819815 -4.97899969119938 1.05004934600894 H -6.47630407752737 -6.34249287513707 2.15948573440286 H -4.06483350375592 -5.13169594265203 0.81410475880059 H -4.52270664681807 -6.84783929279260 0.94204663066607 H -0.77164768596795 -4.44751372081107 1.96523478584353 H -2.05495716582164 -4.45675147472370 0.75956123708770 H -1.63119823338641 -6.22108801343812 3.17044882485119 H -2.01056962395094 -6.70389705780009 1.49983798593520 C -2.46848877210072 -2.23463721243158 1.98307522157430 C -1.01875682037126 -1.91258520536650 1.54871918991368 C 0.02906481663642 -2.00803220933650 2.66043532000402 C 1.44042351534754 -1.89475145603991 2.07841533596028 C 2.51444939379757 -2.32157955007333 3.06475306827179 Cl 2.44982359171915 -4.09169828744582 3.34827202521197 C -2.95382275930930 -1.17351563232025 2.98162083407072 C -3.06081977178464 0.23703573737498 2.40097177536156 C -4.00651190160793 0.25147742094373 1.20474398730796 C -3.55144659811660 -0.75886886672778 0.15772232662715 C -3.41243340289385 -2.15896175814620 0.75311569065553 C -7.17688657332065 -4.28469786914668 3.54954581497804 C -7.68839383030773 -5.48150385289773 4.40896318273206 C -6.87557996644377 -5.72041551863906 5.67845799060009 C -7.08527349284255 -7.11541663098105 6.27490928351780 C -8.51276163321582 -7.31017695693191 6.76502406939481 Cl -8.68667611608222 -8.91218368807476 7.57624884624061 C -7.24970795822829 -3.01378707983609 4.41340742566967 C -6.94176314283762 -1.75579279490384 3.60235306716117 C -7.95144601857867 -1.57769632131411 2.47256463184793 C -7.93065221184346 -2.81928013774901 1.58898331475324 C -8.22864544678964 -4.05850021177884 2.43013856981046 C -2.59620468273342 -5.34657787328532 6.52433522723830 C -3.75835737016493 -5.40195782028229 7.55585548725668 C -3.42295777305532 -5.09291191856104 9.01533800076161 C -4.68924692164942 -5.12035705688145 9.87482633295813 C -4.39640631307608 -4.88705739083211 11.34806898824715 Cl -3.41622704193777 -6.22962522858805 12.04420975441332 C -1.53025781383742 -6.39350427411400 6.92108748380900 C -0.24493122409223 -6.20066374308496 6.11916339462281 C 0.45748410878933 -4.90175149054759 6.53733720387791 C -0.52671899880265 -3.94263866871361 7.20656368700864 C -1.89455332620709 -3.96369847028713 6.52227361560331 H -0.73087967296511 -2.57038340502621 0.72827143060353 H -0.99894069873235 -0.90018444770443 1.15166670416353 H -0.06032190679952 -2.95562304586564 3.19148027574038 H -0.11510677172902 -1.20536988218228 3.38372781768500 H 1.52518780228516 -2.51045847128720 1.18045077057349 H 1.64067497553533 -0.86028300255763 1.79151646416531 H 2.38515677277936 -1.84670517850253 4.03658985149419 H 3.51326578450904 -2.11605462209026 2.68027168858461 H -3.95673577069356 -1.47811102426840 3.28547215677422 H -2.28851580694754 -1.16560152038526 3.84585554541059 H -2.08149588030642 0.60913670417614 2.10017442158110 H -3.43825231901599 0.90897869613718 3.17470979469605 H -4.03713774823919 1.25019557344366 0.76491829965751 H -5.01643452997247 0.00093087864434 1.53501186608626 H -2.59993814703461 -0.44015436357939 -0.27089126040390 H -4.27648647848187 -0.79416964783745 -0.65901400866604 H -3.05922340416448 -2.82590221259887 -0.03527588557251 H -4.39621391806544 -2.51102468576861 1.08454950558382 H -8.72764867564858 -5.28594875198717 4.67093831201303 H -7.67648253759980 -6.38788862580220 3.80174626299496 H -7.14790947467636 -4.98435284485359 6.43419158021019 H -5.80891583713958 -5.59547806740380 5.43305273628971 H -6.41189094659323 -7.24906371704863 7.12238470818890 H -6.85596647225821 -7.88557564923377 5.53680908948802 H -9.23056423086806 -7.30748046713591 5.94758297731047 H -8.78755189387410 -6.56109477485833 7.50635200506673 H -6.57938760270789 -3.11184546872688 5.26545328590086 H -8.26639755805597 -2.93795854926769 4.80236141215270 H -6.95958589648180 -0.87661500817297 4.25092176201634 H -5.95082826824121 -1.86141874213244 3.14969127316851 H -7.70245446893629 -0.69288204700711 1.88244373797031 H -8.95311017325792 -1.43284926518752 2.88452895313533 H -6.94778286414074 -2.90241673476493 1.12153673385132 H -8.67499159279916 -2.73214994627642 0.79509094904721 H -8.33804964771561 -4.93742689994659 1.79639097239418 H -9.19257033173741 -3.90835609041842 2.92019846202974 H -4.53822063398264 -4.70868335882531 7.22617446492757 H -4.18064443989133 -6.40767856694123 7.51746811885487 H -2.73631449191843 -5.83843188466093 9.41292136711491 H -2.95296965455893 -4.11390559528119 9.10815008695871 H -5.18950091434487 -6.08307271324612 9.76141540913093 H -5.37900915759651 -4.33682108580584 9.55402833689624 H -3.81879206539106 -3.97706431840022 11.50515901626695 H -5.31438124730716 -4.85189840710576 11.93352807926182 H -1.90832709116981 -7.40897222187950 6.82193182532683 H -1.29374704034248 -6.26058860339802 7.97460330406644 H -0.47969534161819 -6.15361497414607 5.05500640012895 H 0.41808908638310 -7.05416759216484 6.27122101877098 H 1.27282002618422 -5.11757307721520 7.23042770696814 H 0.89596005892787 -4.43018483462977 5.65788112308198 H -0.12809112574476 -2.92699223693729 7.16803368810436 H -0.64056892499924 -4.20199233431205 8.25950874372087 H -2.51593503920264 -3.23423893976514 7.03882584494087 H -1.75982740193717 -3.66535998554826 5.47281293093059 N -4.30041637638800 -2.47829399663992 5.42402534425373 H -4.98458661000600 -1.75775215799474 5.18905403580035 H -3.41214213883786 -1.99032190750043 5.55118902841129 H -4.56511257484049 -2.83854689463624 6.34350055848700 114 energy: -142.533844917180 gnorm: 0.004367865146 xtb: 6.5.1 (b24c23e) N -2.59416129709868 -3.56736864415761 2.60502375703752 C -1.84921784925842 -4.56657194642354 1.85245119273058 C -2.22521329935570 -5.97526182858972 2.29814568229157 N -3.63772234059709 -5.98197993755540 2.66335090495748 C -4.48438737714292 -5.89220625161022 1.48145471340797 C -5.87704857582529 -5.44687749358178 1.91200354413145 N -5.82416672097354 -4.53658013351199 3.05193287392636 Mo -3.98978232275933 -4.29174049199562 3.86645520329496 N -3.18456783497808 -5.57040212535585 5.19119729587510 C -3.30246948899907 -6.97658575958165 4.84425157801960 C -3.97320924912396 -7.14222235793565 3.48032672170933 H -3.89176127197687 -7.52566395444886 5.59423066745015 H -2.31498373846066 -7.45616150407799 4.80367109119572 H -5.05839700497930 -7.17190329029068 3.60107012559458 H -3.64516529724084 -8.07272523872614 2.99792708773892 H -6.34532731252611 -4.96856061068174 1.04334783059034 H -6.48526009951957 -6.33352549980205 2.14961535351545 H -4.05956071463353 -5.13988317042967 0.81370450903852 H -4.52686068608121 -6.85202345988460 0.94917030094370 H -0.76701611793290 -4.45650588692145 1.99050555752685 H -2.04042330389998 -4.46040677201748 0.77359642325526 H -1.63886053653087 -6.23424100383329 3.18059166568458 H -2.01618422521941 -6.70797831507735 1.50783415661898 C -2.46775894720334 -2.23973722492969 1.99091780374151 C -1.01879050276194 -1.91809336625003 1.55328185699263 C 0.03091618266172 -2.00415411068911 2.66315537023657 C 1.44174526531112 -1.89443043081869 2.07989380724620 C 2.51594819828164 -2.31306383136158 3.06973089119173 Cl 2.45821437638832 -4.08134898998461 3.35971392001269 C -2.95223034590748 -1.17919524082440 2.99017997189325 C -3.06164004762066 0.23021468428891 2.40930413732191 C -4.01015627587688 0.24206561666061 1.21529888591117 C -3.55456200116076 -0.76651878185741 0.16665555796160 C -3.41133651798348 -2.16703084795340 0.76003099827160 C -7.18162502300066 -4.28083106278816 3.54544641199514 C -7.69261544501529 -5.47696220512532 4.40544070773864 C -6.87222319888732 -5.72098456601787 5.66842192621348 C -7.07852026641233 -7.11749198809519 6.26081894649346 C -8.50383259039885 -7.30857905211713 6.75795995523276 Cl -8.68193237206695 -8.90807675611908 7.57254053162164 C -7.24786642304125 -3.00985201547397 4.40916148563842 C -6.94256592268833 -1.75462398108781 3.59344360566294 C -7.96220400632145 -1.57721665317168 2.47286107521458 C -7.94129677156262 -2.81570910838499 1.58524174433696 C -8.23354185572786 -4.05662218062250 2.42535254745212 C -2.59230773364288 -5.34823343291727 6.52091965988401 C -3.75401960102154 -5.40461753281017 7.55161353246585 C -3.42170285975647 -5.08769278028800 9.00868055450799 C -4.68698590243606 -5.11776582364361 9.86841644658523 C -4.39226979049050 -4.88224718257811 11.34051107206334 Cl -3.41592163637678 -6.22649467055282 12.03777123162162 C -1.52498090934485 -6.39467062439150 6.91659754788961 C -0.24030843159580 -6.20200278947681 6.11429184100184 C 0.46206323850644 -4.90289746404777 6.53250069335687 C -0.52283677881458 -3.94055532247013 7.19672312479924 C -1.89149963766934 -3.96468930182379 6.51456397968391 H -0.73106759674803 -2.58101518394981 0.73619485913816 H -1.00131783160377 -0.90842967296670 1.14788858938146 H -0.05786048936242 -2.94799187189091 3.20202302065296 H -0.11282686931888 -1.19664315893682 3.38200877906295 H 1.52682508724231 -2.51668907099505 1.18586599026711 H 1.64166070761992 -0.86191673722055 1.78390531790885 H 2.38211830497251 -1.83402266909050 4.03945975370556 H 3.51539668954896 -2.10402968698864 2.68793147483310 H -3.95428952141329 -1.48609121341665 3.29795930355839 H -2.28513963798299 -1.17298030052528 3.85393419058909 H -2.08250948693310 0.60217130154026 2.10561570743979 H -3.43628629081413 0.90425324727372 3.18299243175422 H -4.04721210249532 1.24114027691967 0.77604913627853 H -5.01857245441416 -0.01285963889647 1.54858078014627 H -2.60370875768621 -0.44524683931743 -0.26268026012135 H -4.27959352571953 -0.80152475296945 -0.65047996640619 H -3.05423701663007 -2.83309053193671 -0.02805371779620 H -4.39458136147811 -2.52412120436244 1.08930657151345 H -8.72979921982118 -5.27675741132570 4.67393894183215 H -7.69034512503615 -6.38244772133444 3.79558152662422 H -7.13900514742842 -4.98648563275409 6.42882721234443 H -5.80664881246806 -5.59289493561530 5.41716243744989 H -6.39937911427595 -7.25669754811679 7.10326464958129 H -6.85488513896061 -7.88545063193220 5.51792913592243 H -9.22514739061887 -7.30336504531733 5.94306761775490 H -8.77292457467367 -6.55626525369207 7.49880407896496 H -6.56828273802669 -3.10967118431755 5.25438271769613 H -8.26081316701219 -2.93196378692266 4.80854303919704 H -6.94838489547950 -0.87248195333835 4.23882642162705 H -5.95494685972062 -1.86728050434982 3.13419522702420 H -7.72754531770273 -0.68662606697277 1.88507515865585 H -8.96147830108834 -1.44306525857544 2.89558781108520 H -6.95901658173193 -2.89596214097360 1.11508541895706 H -8.68665660179176 -2.72896391919734 0.79179824464968 H -8.34041218373647 -4.93666185253767 1.79189268931082 H -9.19836019797500 -3.91030156437670 2.91588031693068 H -4.53769871036585 -4.71796654278279 7.21483743052025 H -4.17095741099790 -6.41323401626613 7.51659113897038 H -2.73037476049366 -5.82812485840766 9.40919341439563 H -2.95491342667345 -4.10611697734774 9.09746219895845 H -5.18558647441858 -6.08202059070685 9.75564214943344 H -5.38019242043180 -4.33704395134434 9.54628444875468 H -3.81089355509641 -3.97352161282439 11.49385875142965 H -5.30883338182565 -4.84148213414046 11.92812760954052 H -1.90380121877498 -7.41050347956048 6.81995543614716 H -1.28793179279470 -6.25999056622193 7.97016359685609 H -0.47619450162560 -6.15551837024525 5.04983048027759 H 0.42361245694928 -7.05542734271886 6.26492412625471 H 1.27494319298848 -5.11883006432447 7.22903317817135 H 0.90557861955536 -4.43359305430939 5.65395757552880 H -0.12390323170893 -2.92478344620964 7.15439196178851 H -0.63593581068422 -4.19485214367875 8.25151072035002 H -2.51378351494727 -3.23432541232180 7.02965656078211 H -1.76052478822006 -3.66697774993690 5.46395012269920 N -4.30620131840322 -2.46078235284849 5.44105245527436 H -4.98852286074971 -1.73960139963649 5.20336760660285 H -3.41688000238500 -1.97329986868435 5.56178495245286 H -4.56906536937556 -2.81179925189451 6.36466541851934 114 energy: -142.534027355067 gnorm: 0.003722884654 xtb: 6.5.1 (b24c23e) N -2.59204596812323 -3.57388741702552 2.61585738899170 C -1.84324942921219 -4.57510886623132 1.86849269847601 C -2.22799189165723 -5.98311111020007 2.30746389132005 N -3.64331251822820 -5.98556716998752 2.66723620952179 C -4.48596636421890 -5.89421305310986 1.48141605194387 C -5.87776977756425 -5.44080828609441 1.90498606334393 N -5.82626301043499 -4.53237503439752 3.04708635203055 Mo -3.99433285572690 -4.29382126209375 3.87098209752854 N -3.18417782743213 -5.57530933579542 5.18961253882477 C -3.31491438271062 -6.98224299722675 4.84814394784056 C -3.98355084684654 -7.14630272710749 3.48341947326107 H -3.91121867567220 -7.52284480940764 5.59931613312324 H -2.33206634605212 -7.47204060073313 4.81267644975231 H -5.06935798224802 -7.17304760584778 3.59976092919575 H -3.65777339957092 -8.07800073468654 3.00163642738124 H -6.33927501805787 -4.95804689713231 1.03463332081314 H -6.49297754552813 -6.32391135434869 2.13826587249087 H -4.05227242575036 -5.14673282492123 0.81397172299504 H -4.53216488319009 -6.85462319018566 0.95059079285320 H -0.76173203449351 -4.46812955214509 2.01732311326994 H -2.02421315760654 -4.46612607459912 0.78827682240639 H -1.64861849977623 -6.24944634920402 3.19228197109210 H -2.01753362039364 -6.71413624922957 1.51597499307922 C -2.46580953239104 -2.24610451079334 1.99976765113358 C -1.01773703633148 -1.92454228386054 1.55917649805174 C 0.03324341931757 -1.99987789750821 2.66787177082773 C 1.44343022768284 -1.89371811768450 2.08317427187886 C 2.51892549493248 -2.30124332065782 3.07582790308114 Cl 2.47194928059352 -4.06874467549546 3.37441218010633 C -2.94987140945293 -1.18586809010632 2.99936074031573 C -3.06314757226345 0.22248444322111 2.41826655099242 C -4.01558215584906 0.23069464782515 1.22761758938198 C -3.55944339182599 -0.77561184808945 0.17731256189785 C -3.41073186971261 -2.17564064075624 0.76991477933210 C -7.18527287800701 -4.27549728718524 3.54011850680075 C -7.69550802347755 -5.47049915534660 4.40106924438669 C -6.86765987719019 -5.72160221780088 5.65731995223389 C -7.07211095767851 -7.12013518086545 6.24481530497757 C -8.49415253644864 -7.30860957004284 6.75092075501957 Cl -8.67269057825303 -8.90627540154476 7.56783110835037 C -7.24603770386369 -3.00430621296958 4.40350921481815 C -6.94448682932983 -1.75065201976756 3.58456397437293 C -7.97307463016501 -1.57436441071374 2.47294449088614 C -7.95314752684676 -2.81002330079710 1.58206539388547 C -8.23835874031183 -4.05287987364445 2.42089093677120 C -2.58820937968946 -5.35065025793889 6.51757628956941 C -3.74867988234456 -5.40531447067338 7.54841737257571 C -3.41909463699085 -5.07956347452760 9.00316285518315 C -4.68329503316040 -5.11291848603658 9.86348402306450 C -4.38810230446346 -4.87507446070125 11.33451232361923 Cl -3.41616504731268 -6.22099902747580 12.03488052322121 C -1.51920608715074 -6.39554553067765 6.91284617776682 C -0.23692505133621 -6.20310802353159 6.10794926074430 C 0.46634273979505 -4.90466713112065 6.52549226788267 C -0.51860448297925 -3.93908965566968 7.18494074694648 C -1.88840057549584 -3.96657227235111 6.50591343905347 H -0.72993938989691 -2.59401082218368 0.74719008082166 H -1.00286499079892 -0.91840547336951 1.14385035534549 H -0.05495925603354 -2.93958108726277 3.21452823631331 H -0.11049412578370 -1.18714124677892 3.38122229270274 H 1.52914126661948 -2.52373458358853 1.19438744148510 H 1.64242883173330 -0.86371292756704 1.77694265247432 H 2.38205114076762 -1.81864125835346 4.04338298517904 H 3.51776366584851 -2.08835332831819 2.69447429448959 H -3.95081729704372 -1.49478904080652 3.31049723217991 H -2.28147301762587 -1.17900352917221 3.86256431984060 H -2.08539470739372 0.59602769357157 2.11151693978940 H -3.43655669101863 0.89769967402402 3.19176930021259 H -4.05970341554082 1.22980450782419 0.78888548111773 H -5.02180238601796 -0.02883384538233 1.56444723932423 H -2.61068854975896 -0.45099702962475 -0.25448716838099 H -4.28606809188032 -0.81165167056753 -0.63849936767880 H -3.05127059200687 -2.84099010321934 -0.01796974286323 H -4.39272162191356 -2.53685013768608 1.09918618171284 H -8.73040273536094 -5.26710559618380 4.67690546953117 H -7.70192219676227 -6.37420746425017 3.78810469710165 H -7.12769197833381 -4.98943966967423 6.42305264950380 H -5.80305418244161 -5.59251790873614 5.40007169868792 H -6.38661603679387 -7.26519462322971 7.08136691229634 H -6.85493226621011 -7.88557722106408 5.49708184241375 H -9.22021463367841 -7.30146204691751 5.94008290038308 H -8.75684296097568 -6.55457270191098 7.49250688023350 H -6.55939785284687 -3.10691602471519 5.24265218157070 H -8.25534646009785 -2.92452827763898 4.81252416817342 H -6.94283565089952 -0.86668442415791 4.22745422169347 H -5.96001376302595 -1.86561156595680 3.11925440742958 H -7.75015620461332 -0.68008200381633 1.88673257342321 H -8.96935520897465 -1.44823689200449 2.90478921767871 H -6.97336256445601 -2.88733744946276 1.10586010597807 H -8.70245464810496 -2.72299600603318 0.79209534905981 H -8.34090531668747 -4.93304673622580 1.78659871000430 H -9.20431333843208 -3.91247113194299 2.91158754561875 H -4.53475744354977 -4.72388626913346 7.20519245796856 H -4.16231768562582 -6.41571942693090 7.51812052071598 H -2.72217991608451 -5.81367047485017 9.40668592279053 H -2.95727988467136 -4.09492701468852 9.08735311942804 H -5.17992175030966 -6.07862069244408 9.75166291075821 H -5.37995015722298 -4.33510605514810 9.54093655483822 H -3.80358582910592 -3.96796378653179 11.48578309236317 H -5.30393051910273 -4.82947846095822 11.92288559548892 H -1.89872798950884 -7.41135654194782 6.81769065258200 H -1.28053337200008 -6.26059630162522 7.96618846966498 H -0.47452771072123 -6.15698236688008 5.04359614962657 H 0.42808883914736 -7.05618716442424 6.25678564220920 H 1.27650393999500 -5.12101722357150 7.22523532579678 H 0.91483414528483 -4.43837305506023 5.64786370876292 H -0.11926746104892 -2.92343943546980 7.13713007202541 H -0.62971103978256 -4.18720543087110 8.24165499867861 H -2.51072203110901 -3.23549027657333 7.02041108895814 H -1.76187972417080 -3.66971043921682 5.45429640583198 N -4.31159686408063 -2.44913981821266 5.45493037378757 H -4.99269515741727 -1.72941802390247 5.21019926401237 H -3.42224825305100 -1.96171624014629 5.57232015745125 H -4.57569888092111 -2.79220033203881 6.38102131074635 114 energy: -142.534184350026 gnorm: 0.003598306492 xtb: 6.5.1 (b24c23e) N -2.58926368717876 -3.58173613298963 2.62692274149847 C -1.83675716234768 -4.58467038534584 1.88464032709357 C -2.23048253935475 -5.99246317536940 2.31639030416252 N -3.64835763896985 -5.99095095737884 2.66962495414881 C -4.48664034689122 -5.89517049107787 1.48029942123635 C -5.87767861502992 -5.43303234798328 1.89724478410117 N -5.82664211076502 -4.52663639067566 3.04127062241626 Mo -3.99751623557151 -4.29878783130354 3.87297328088981 N -3.18608776605645 -5.58059057420612 5.18840799125616 C -3.32843718325340 -6.98812070211491 4.85234646449342 C -3.99493187545448 -7.15054542236120 3.48603825938472 H -3.93180521493338 -7.52046860715782 5.60396074368543 H -2.35038710004840 -7.48749916876166 4.82177794232367 H -5.08153699834790 -7.17157582750560 3.59826168060261 H -3.67353967749925 -8.08500968360355 3.00639479057750 H -6.33234275649742 -4.94631120754560 1.02523053538490 H -6.49910628450864 -6.31274982558308 2.12657970806319 H -4.04390138525007 -5.15077195895585 0.81531781197105 H -4.53755900867163 -6.85458489822202 0.94816885692778 H -0.75640250493679 -4.48104220970729 2.04439327658252 H -2.00767511536275 -4.47279985895831 0.80343321288160 H -1.65877269016819 -6.26516736359887 3.20428853105003 H -2.01689294126486 -6.72156242066428 1.52395522325880 C -2.46292938077688 -2.25321959071954 2.00937546778666 C -1.01583868070956 -1.93226294232681 1.56616112664327 C 0.03592276809905 -1.99610820200208 2.67450846963043 C 1.44538331244811 -1.89241491354920 2.08809876070447 C 2.52364899121006 -2.28560343677713 3.08296363230334 Cl 2.49075988758508 -4.05297368052796 3.39205407746793 C -2.94667624299139 -1.19362655997749 3.00963183190483 C -3.06534519279638 0.21368755281418 2.42771054702171 C -4.02258292593967 0.21783557820496 1.24118853260982 C -3.56623167395781 -0.78666182777738 0.18964822487177 C -3.41049494288321 -2.18581816580569 0.78195260120361 C -7.18752049018767 -4.26872229425289 3.53409011345864 C -7.69632291815976 -5.46326564961619 4.39547839283486 C -6.86174239968773 -5.72182477443567 5.64552209135542 C -7.06567635456057 -7.12291020791032 6.22731902855876 C -8.48378504348484 -7.30999593099355 6.74393384021568 Cl -8.65821038465947 -8.90729959156535 7.56130435750230 C -7.24426859222802 -2.99732260711333 4.39718138551542 C -6.94765846691956 -1.74361392768231 3.57696441550442 C -7.98356470323130 -1.56878554674157 2.47276268371615 C -7.96600431888943 -2.80219235242919 1.57920010625040 C -8.24160943174983 -4.04816328198952 2.41597541863393 C -2.58527582428038 -5.35314529850634 6.51469718180515 C -3.74361421724951 -5.40361377703887 7.54712921956454 C -3.41472915274669 -5.06829788293987 8.99950720655418 C -4.67807949811105 -5.10542092486261 9.86055562431080 C -4.38366867346550 -4.86513302992496 11.33087320952561 Cl -3.41599257684176 -6.21259467925789 12.03534830797333 C -1.51529349491689 -6.39722562124998 6.90792766785359 C -0.23562253157860 -6.20482494701451 6.09998508550278 C 0.46966461602546 -4.90756866031888 6.51622420364439 C -0.51431201473264 -3.93809080445082 7.17108148191027 C -1.88570706163182 -3.96916229057615 6.49605284596174 H -0.72695781189721 -2.60848170571431 0.76033063852347 H -1.00388010210357 -0.92992610200140 1.14120204510690 H -0.05083099213526 -2.93161154898886 3.22845471882721 H -0.10842703448067 -1.17796827757751 3.38137794527620 H 1.53214985767831 -2.53133688908258 1.20589766861430 H 1.64155587867744 -0.86521314101664 1.77073572729514 H 2.38420105476291 -1.79969467944856 4.04815803797671 H 3.52075596143023 -2.06829432239423 2.70001050788367 H -3.94625826883898 -1.50491961169914 3.32279754085644 H -2.27699504263173 -1.18423098751145 3.87182342681826 H -2.08996316931503 0.58972708202521 2.11713457580962 H -3.43821455084104 0.88888335783866 3.20148890219834 H -4.07368622741237 1.21665780215078 0.80273744540816 H -5.02596922526114 -0.04630999097002 1.58216519393564 H -2.62067132683294 -0.45818898092905 -0.24583531622612 H -4.29571532382896 -0.82542294890965 -0.62339287942230 H -3.05046444105379 -2.85054558257974 -0.00615543536640 H -4.39039163735017 -2.55007336689020 1.11389441962667 H -8.72859341828496 -5.25747760896978 4.67909193781844 H -7.71022644575166 -6.36476420554579 3.77947204796691 H -7.11529692801994 -4.99283120012785 6.41659372969469 H -5.79804644704423 -5.59326857671190 5.38268373800566 H -6.37374851346134 -7.27398124223230 7.05746767787036 H -6.85608473834460 -7.88532193195792 5.47438909054628 H -9.21580689960873 -7.30137471201678 5.93857877732466 H -8.73967038687404 -6.55607412732368 7.48780635984130 H -6.55293454469280 -3.10237791676443 5.23170626040548 H -8.25085907287602 -2.91659823447395 4.81271832412439 H -6.94326314913466 -0.85940223652206 4.21911204300673 H -5.96591909986826 -1.85686522725351 3.10630539592123 H -7.76881901975899 -0.67274511419316 1.88718921097207 H -8.97680447028626 -1.44778605018353 2.91162101159978 H -6.99022281502581 -2.87605416347102 1.09453733768739 H -8.72188545391015 -2.71497838667360 0.79536808865101 H -8.33896664371847 -4.92717955192064 1.77931724617768 H -9.20839170416122 -3.91503401569562 2.90714178919543 H -4.53059037995454 -4.72534460382322 7.19939128726965 H -4.15578307970226 -6.41480749306027 7.52342177323630 H -2.71205886137065 -5.79541838719985 9.40590586939972 H -2.95941825620078 -4.08024799089020 9.07833168728563 H -5.17182727378986 -6.07272384454570 9.74990935161261 H -5.37779427423129 -4.33054649309439 9.53778206590699 H -3.79674255232329 -3.95970730743613 11.48134287239778 H -5.29961593449894 -4.81599804320831 11.91849943207107 H -1.89541038807861 -7.41285117428606 6.81333107914868 H -1.27383141017896 -6.26260867857380 7.96064174046142 H -0.47622796265334 -6.15815749482261 5.03643447723184 H 0.43016674406815 -7.05780647502842 6.24611804743495 H 1.27698094855073 -5.12466469899312 7.21888351869498 H 0.92271226465788 -4.44470096838714 5.63939245704359 H -0.11466201997837 -2.92283204810673 7.11633330233581 H -0.62275907768661 -4.17949314281789 8.22956100099841 H -2.50689427817301 -3.23726938620460 7.01063755965010 H -1.76365201391081 -3.67443938241617 5.44336860004910 N -4.31696942962288 -2.44686794231127 5.46311788176472 H -4.99688769021377 -1.72875076215374 5.21036735755257 H -3.42796378581101 -1.95985789177055 5.58127316234007 H -4.58505968426907 -2.78496368475653 6.38958764186808 114 energy: -142.534321577835 gnorm: 0.003307005731 xtb: 6.5.1 (b24c23e) N -2.58661748182540 -3.59129570875772 2.63825470610354 C -1.83021587111126 -4.59457396159846 1.90024363063147 C -2.23291835055973 -6.00249728979616 2.32468611596042 N -3.65265151977484 -5.99559428151790 2.67129221113241 C -4.48553132419643 -5.89433328112846 1.47842071487589 C -5.87616879736551 -5.42382680145101 1.88911050928149 N -5.82588707646920 -4.51953301887379 3.03466352445938 Mo -4.00102628805378 -4.30347342337281 3.87532859205635 N -3.19038968939343 -5.58586328089850 5.18792255369408 C -3.34267971842445 -6.99325315020532 4.85561435234637 C -4.00699232746330 -7.15350524877692 3.48711637823129 H -3.95221996059217 -7.51875602978370 5.60678092193571 H -2.36912102838460 -7.50070174345856 4.82843097052834 H -5.09428531832174 -7.16790772689275 3.59621899395210 H -3.69027593081256 -8.09096236206119 3.00984437480571 H -6.32365136158342 -4.93349718793820 1.01537446573708 H -6.50310723987888 -6.30050276682200 2.11447920355981 H -4.03464196751624 -5.15157588260424 0.81702413202221 H -4.54088763958192 -6.85221729170194 0.94383213222202 H -0.75133135553170 -4.49446586652992 2.07076178851309 H -1.99142705159303 -4.47974669727970 0.81819249305241 H -1.66804461516265 -6.28083353590539 3.21520384988064 H -2.01693079522988 -6.72966163030433 1.53107410391401 C -2.45963370598648 -2.26230084815570 2.01959354495304 C -1.01368097488330 -1.94133076648493 1.57402853837803 C 0.03877439780783 -1.99387888498271 2.68257076149654 C 1.44735474351456 -1.89029674923031 2.09387858927574 C 2.52964209759193 -2.26615241455250 3.09080013532130 Cl 2.51392457254906 -4.03331316813088 3.41213507384852 C -2.94313679852623 -1.20304476724553 3.02018744725916 C -3.06773283444502 0.20361497987620 2.43738765391906 C -4.03048561774112 0.20342502589885 1.25545593622315 C -3.57445821658575 -0.79970115227431 0.20268180087231 C -3.41082034240185 -2.19770055756103 0.79550291504771 C -7.18831288991782 -4.26137346388940 3.52695248501110 C -7.69540661071499 -5.45604518500900 4.38861448318569 C -6.85509873767674 -5.72122617919022 5.63348186325013 C -7.05864316218543 -7.12526874652909 6.20914114090619 C -8.47256949724663 -7.31239126863116 6.73705717679372 Cl -8.63928483660168 -8.91130502325798 7.55238489864758 C -7.24471268578045 -2.99040289375534 4.39048441142816 C -6.95235303932675 -1.73497969700756 3.57131932448805 C -7.99353143366170 -1.56088572210024 2.47226942611935 C -7.97867486630955 -2.79256895423124 1.57622505546334 C -8.24372735291717 -4.04249583036084 2.41051621227275 C -2.58383687516398 -5.35576471293182 6.51203214240548 C -3.73908306396592 -5.40048836561222 7.54780169382127 C -3.40852932029447 -5.05460056731836 8.99768137479803 C -4.67122616250004 -5.09538638282145 9.85984452454087 C -4.37838752815350 -4.85232201090445 11.32989330321962 Cl -3.41396421690099 -6.20069475971033 12.03857548427436 C -1.51348815723960 -6.39932262273948 6.90367192069531 C -0.23695998721113 -6.20796971746076 6.09063653730953 C 0.47172220621863 -4.91244033273408 6.50513538667208 C -0.51037943961351 -3.93845879655603 7.15601594908253 C -1.88375914210745 -3.97242934382765 6.48535206859256 H -0.72256541148642 -2.62318403885567 0.77424751808278 H -1.00481593548808 -0.94243479573261 1.14114567166344 H -0.04500746892988 -2.92560700780883 3.24284731671690 H -0.10710847912610 -1.17082143360406 3.38282585592830 H 1.53609441911370 -2.53898660818839 1.21933466732592 H 1.63798507125298 -0.86588825083720 1.76471626019995 H 2.38713455407519 -1.77641581204918 4.05322532057221 H 3.52421504445869 -2.04334605698525 2.70497110026568 H -3.94121164028488 -1.51691030536554 3.33440213258215 H -2.27199063681789 -1.19022726811009 3.88079590451450 H -2.09517203623754 0.58204905202575 2.12196839141963 H -3.43967899573849 0.87802259935978 3.21216774718106 H -4.08758202538591 1.20164316882924 0.81684395400413 H -5.03088797989898 -0.06455509458497 1.60104956594648 H -2.63244548166080 -0.46741139097122 -0.23696920741117 H -4.30751474890450 -0.84244291488480 -0.60678584785033 H -3.05145907761643 -2.86158379928887 0.00661061221563 H -4.38805460719951 -2.56456496725986 1.13201478554712 H -8.72503164476938 -5.24843934169394 4.67939939718331 H -7.71523233803662 -6.35535193715726 3.77004644428597 H -7.10379851556803 -4.99598911968790 6.40926224110482 H -5.79227502884903 -5.59322898618779 5.36639860056358 H -6.36054090024712 -7.28253443215134 7.03273635361466 H -6.85757848576070 -7.88403301316722 5.45048364159030 H -9.21147664912692 -7.30214767593725 5.93821835406395 H -8.72159883990136 -6.56035426045616 7.48480470562351 H -6.55210221955245 -3.09727075015896 5.22288384264941 H -8.25021420946787 -2.91036325617383 4.80810921929585 H -6.94893189718990 -0.85207644922468 4.21494375909943 H -5.97245363781454 -1.84357901816538 3.09671536654984 H -7.78304062831048 -0.66434957444834 1.88665993510040 H -8.98434915338697 -1.44223540254838 2.91596372559669 H -7.00762363701650 -2.86209738298855 1.08190691258967 H -8.74268451256181 -2.70557437295052 0.80023716334782 H -8.33582689556873 -4.91920523296572 1.77022320500867 H -9.21082088778415 -3.91749579266806 2.90299635139563 H -4.52677582640039 -4.72472727497132 7.19743903962961 H -4.15064472305277 -6.41193777497853 7.53253168487383 H -2.70015502807686 -5.77437687151987 9.40676373188334 H -2.96063867959014 -4.06291996956412 9.07014429423756 H -5.16122703502463 -6.06454334516819 9.75078440270884 H -5.37367807359355 -4.32355166184749 9.53647431136029 H -3.79000313262430 -3.94814502221821 11.48008304154298 H -5.29513648885187 -4.80105653797427 11.91580017514666 H -1.89395515910711 -7.41483045373984 6.81039920183407 H -1.26853845809983 -6.26419152415054 7.95547727216714 H -0.48211788601103 -6.15984957766536 5.02840445099558 H 0.42877574033498 -7.06149547330823 6.23323493449952 H 1.27649033540415 -5.13079416974525 7.21006880853900 H 0.92845437523877 -4.45345147812200 5.62849798131886 H -0.11055912484525 -2.92383798597611 7.09328622320322 H -0.61616450157614 -4.17296880697556 8.21609592615389 H -2.50277905856701 -3.23902010808829 6.99983823605442 H -1.76536429822346 -3.68169379436908 5.43141994454051 N -4.32146373142269 -2.45136658391881 5.46652759338561 H -4.99881825111409 -1.73299882395435 5.20731164314003 H -3.43208347093784 -1.96668113620664 5.58949406348997 H -4.59619481985496 -2.78820265542481 6.39122809325377 114 energy: -142.534427140576 gnorm: 0.002963755433 xtb: 6.5.1 (b24c23e) N -2.58328978743552 -3.59937279347761 2.64777016088684 C -1.82472838702080 -4.60273371705245 1.91301297829321 C -2.23530471475204 -6.01088656314760 2.33122813741659 N -3.65581322520910 -5.99873916466426 2.67247370983043 C -4.48343388467227 -5.89149138255992 1.47684238144170 C -5.87411156620469 -5.41440021387136 1.88218361848791 N -5.82479267229290 -4.51217429764084 3.02895851060799 Mo -4.00330941811512 -4.30700031767634 3.87659737248302 N -3.19621734571677 -5.59012675788643 5.18859858115600 C -3.35473356417666 -6.99684667448163 4.85809338075217 C -4.01716173420329 -7.15470034570815 3.48725963062565 H -3.96866479196969 -7.51829115228150 5.60804547278899 H -2.38420304562260 -7.50938853560402 4.83302418907012 H -5.10478247079422 -7.16385003082177 3.59425779526155 H -3.70378728661512 -8.09410322566463 3.01151696520946 H -6.31525538604472 -4.92095657486202 1.00704095342823 H -6.50522696504124 -6.28890641309797 2.10370571803342 H -4.02654014963925 -5.14934342909637 0.81891303736052 H -4.54166704870084 -6.84786524990336 0.93974572835490 H -0.74716467329492 -4.50585685999668 2.09207667089099 H -1.97805212006256 -4.48529644710784 0.83030499965025 H -1.67465612603177 -6.29404908308773 3.22272528908051 H -2.01924000950835 -6.73639147504423 1.53611954762821 C -2.45663521949928 -2.27086121314348 2.02822068256802 C -1.01170506926691 -1.94946956152128 1.58099617478359 C 0.04129573096589 -1.99380196200619 2.68997861110264 C 1.44891024907042 -1.88739624463818 2.09899440545169 C 2.53535721730489 -2.24593315948049 3.09783052206038 Cl 2.53656800661931 -4.01221161296754 3.43085970552707 C -2.94011450336926 -1.21188431964564 3.02898704401361 C -3.06954268229928 0.19426374772680 2.44520598705415 C -4.03725766713851 0.19050397633638 1.26731931571918 C -3.58209062931568 -0.81238218986898 0.21388043481169 C -3.41154172787421 -2.20940433863472 0.80730425280101 C -7.18786431388109 -4.25502570288389 3.52029986490706 C -7.69352387836936 -5.45077986908874 4.38155671330091 C -6.84971765482013 -5.71962736522002 5.62343142668960 C -7.05168324839918 -7.12644112947127 6.19366623943610 C -8.46190088909104 -7.31531102436389 6.73139443054246 Cl -8.62000976573976 -8.91773684167869 7.54194314210822 C -7.24764574312997 -2.98510088573182 4.38512482540001 C -6.95791290746264 -1.72686883786160 3.56908150553459 C -8.00090704548672 -1.55250098998170 2.47154739785656 C -7.98807478010398 -2.78316095957295 1.57355898048448 C -8.24424830608092 -4.03717006588335 2.40499667557427 C -2.58469527626327 -5.35803708135895 6.51015656825016 C -3.73627629784573 -5.39718240089732 7.55044618870485 C -3.40218462867576 -5.04130750552202 8.99780350040329 C -4.66402490877155 -5.08455669774687 9.86174806525167 C -4.37228676025514 -4.83845054268100 11.33171003398747 Cl -3.40870143334405 -6.18624087753270 12.04360051215438 C -1.51486474910605 -6.40208420871765 6.90012560928306 C -0.24101729275711 -6.21271056772718 6.08174831540227 C 0.47209274867483 -4.91913568297776 6.49428790369756 C -0.50715203699662 -3.94061552677007 7.14278902425943 C -1.88254666300040 -3.97610680949011 6.47605082553836 H -0.71808558520513 -2.63446632280641 0.78533318105784 H -1.00554463542187 -0.95276211119308 1.14366420787905 H -0.03841097782953 -2.92328803432902 3.25405705038368 H -0.10683341161597 -1.16784112539789 3.38568537627353 H 1.54069299759944 -2.54458600526367 1.23149081469028 H 1.63205192726346 -0.86516534497026 1.75954629740381 H 2.38918859484800 -1.75198428696381 4.05735768872626 H 3.52730293744791 -2.01703644348085 2.70914647326827 H -3.93706856873000 -1.52793859452882 3.34313539968098 H -2.26786028305554 -1.19630966745327 3.88819829517443 H -2.09932690634081 0.57407280451627 2.12511116314322 H -3.43995319182810 0.86780160829553 3.22129764558712 H -4.09842548183462 1.18799647681511 0.82803799871166 H -5.03528886025519 -0.07981113910931 1.61706542841682 H -2.64304841071084 -0.47734823632411 -0.22957145964934 H -4.31842254573458 -0.85915051521930 -0.59222424054267 H -3.05338104443878 -2.87257069329790 0.01745663885808 H -4.38621049554649 -2.57847081599650 1.14875754397222 H -8.72134317827160 -5.24243615512466 4.67689169812969 H -7.71634682767229 -6.34856821946185 3.76137745124378 H -7.09699741701142 -4.99801303592657 6.40248710825245 H -5.78754507570150 -5.59051241018685 5.35444418835231 H -6.34849748217860 -7.28884319620608 7.01163860988349 H -6.85792747134954 -7.88145870867548 5.42971967575530 H -9.20712642957126 -7.30292784922870 5.93864586337327 H -8.70536528543401 -6.56657378934397 7.48402999610728 H -6.55733953177369 -3.09185886227072 5.21888005817313 H -8.25423158686916 -2.90750272939421 4.79987463907776 H -6.95783239347587 -0.84621309439048 4.21584061671302 H -5.97834322327506 -1.83004494015408 3.09326936050140 H -7.79044705369001 -0.65613259729469 1.88569730267659 H -8.99079217874291 -1.43341965437667 2.91676554745154 H -7.02099689136121 -2.84841863587793 1.07142794822231 H -8.75886467359884 -2.69670399740902 0.80437008236749 H -8.33217773764146 -4.91109469904623 1.76060940074800 H -9.21139177384333 -3.91914568915516 2.89878205599749 H -4.52553252584316 -4.72409343898590 7.19927207877241 H -4.14695813342176 -6.40892457342946 7.54368725943480 H -2.68907182670846 -5.75471964282380 9.40899716165102 H -2.96059091367943 -4.04660121403420 9.06361575908515 H -5.15042484088498 -6.05550328487263 9.75475480227755 H -5.36869895318659 -4.31545200402113 9.53736438517873 H -3.78391528605227 -3.93438702074310 11.48134240850208 H -5.28993062950482 -4.78665981416512 11.91604831299370 H -1.89618724641871 -7.41738586388573 6.80896482813613 H -1.26621969970902 -6.26552525888909 7.95085547471021 H -0.49150317128721 -6.16232862422523 5.02106411906876 H 0.42356920677180 -7.06766381689561 6.22024973883912 H 1.27520987962463 -5.13922509793921 7.20035425468909 H 0.93115965001668 -4.46355248756676 5.61725416340230 H -0.10683827235760 -2.92687329973193 7.07295257188755 H -0.61070364639803 -4.16947327219922 8.20409677803508 H -2.49864710630087 -3.24034287481463 6.99009417978287 H -1.76637579114569 -3.69016339845980 5.42088946531832 N -4.32580511078827 -2.46204119365907 5.46513608544861 H -4.99954782868584 -1.74109271442335 5.20356955901522 H -3.43528495569762 -1.98087239702951 5.59463742370014 H -4.60715914664319 -2.80060284125020 6.38724837060448 114 energy: -142.534505012991 gnorm: 0.002579045440 xtb: 6.5.1 (b24c23e) N -2.58062205353041 -3.60541352588496 2.65473548684039 C -1.82063442687561 -4.60827210944671 1.92188100239127 C -2.23717894916051 -6.01654817257889 2.33520463591235 N -3.65771751715215 -5.99948852364615 2.67334605157045 C -4.48117328393582 -5.88760602111950 1.47578166436972 C -5.87212094559231 -5.40637645477147 1.87704029381070 N -5.82466609926186 -4.50600850909277 3.02496178453254 Mo -4.00566996688005 -4.30874580352725 3.87826935635226 N -3.20193490445369 -5.59305818051039 5.19025110682309 C -3.36361791372003 -6.99881153502009 4.85930515952117 C -4.02433880353955 -7.15421945000858 3.48650684535475 H -3.98002876495642 -7.51905189551977 5.60776711692658 H -2.39451066883300 -7.51377560997493 4.83510599543573 H -5.11197621582885 -7.16056742674610 3.59209269909222 H -3.71228257986291 -8.09417268990901 3.01110901388160 H -6.30834186392661 -4.91031285514155 1.00095963499704 H -6.50624779704424 -6.27953327580960 2.09493628897175 H -4.02045799144029 -5.14571814431172 0.82031434781604 H -4.54053510210319 -6.84306015815189 0.93706757719552 H -0.74392143188947 -4.51394561823883 2.10687986555534 H -1.96810546685921 -4.48865582068302 0.83859833337780 H -1.67833053603135 -6.30416926160755 3.22619144952599 H -2.02323431803350 -6.74062818189186 1.53822435774382 C -2.45477597438081 -2.27805046425823 2.03451784749978 C -1.01063164952258 -1.95546991380099 1.58613156119629 C 0.04301866627662 -1.99556851598613 2.69518030692760 C 1.44969810354533 -1.88386629793420 2.10253420849552 C 2.53945965293924 -2.22740149627295 3.10321896962918 Cl 2.55521726831626 -3.99182222681801 3.44639689078425 C -2.93850579774915 -1.21877946708650 3.03480695824103 C -3.07031473473065 0.18697336752085 2.45019342286709 C -4.04136877506013 0.18081664193190 1.27501380541754 C -3.58749642507652 -0.82267176324242 0.22135211985541 C -3.41225836891912 -2.21887938508401 0.81555742590626 C -7.18749615111772 -4.25062038411536 3.51520455561082 C -7.69206011770900 -5.44817734075351 4.37538875528412 C -6.84717810127655 -5.71734379545492 5.61661447047556 C -7.04537575260311 -7.12638162266011 6.18286726976548 C -8.45270084029575 -7.31843416017525 6.72753976806028 Cl -8.60384402360406 -8.92550234369766 7.53116095384298 C -7.25338632643870 -2.98216481340340 4.38193161377753 C -6.96355799417987 -1.72106017933516 3.57013565538593 C -8.00475071551355 -1.54539960733409 2.47064272452757 C -7.99243629751246 -2.77546345944451 1.57125099734493 C -8.24391427576137 -4.03263929851214 2.39987943407809 C -2.58695941564938 -5.35991354332714 6.50933127997713 C -3.73508824766529 -5.39514366291523 7.55409668567650 C -3.39706920343094 -5.03071502287461 8.99899146561176 C -4.65751637417839 -5.07464809009043 9.86551431724602 C -4.36537809796600 -4.82507638177769 11.33513465229533 Cl -3.39963628474043 -6.17030852411998 12.04893206515647 C -1.51825384693809 -6.40522202441406 6.89830193256707 C -0.24677154514287 -6.21882839440216 6.07468043171595 C 0.47113305228082 -4.92731077628461 6.48544179361858 C -0.50470372829810 -3.94480733335427 7.13340559751724 C -1.88186773834416 -3.97962065665471 6.46982568271838 H -0.71515224569088 -2.64107642055881 0.79192628663389 H -1.00625745945731 -0.95944530286214 1.14765030431803 H -0.03224818135862 -2.92478713769543 3.26003615755679 H -0.10764561137937 -1.16933514753805 3.38965608041795 H 1.54542552875005 -2.54712451498478 1.24032494697496 H 1.62484077199033 -0.86292803540355 1.75550021468877 H 2.38928322527810 -1.72912787012554 4.05994475868759 H 3.52925654432593 -1.99251097547827 2.71266773824759 H -3.93511109373856 -1.53591449368823 3.34823181180327 H -2.26597098694690 -1.20194730131838 3.89349022932144 H -2.10139529996768 0.56687541827913 2.12659854377783 H -3.43882124649283 0.86042042551911 3.22717283302723 H -4.10454306996222 1.17763836415922 0.83468544390545 H -5.03810455162250 -0.09013408130832 1.62775164295859 H -2.65024996175562 -0.48644216216523 -0.22486918782900 H -4.32614235471649 -0.87226495395451 -0.58237970728423 H -3.05501672452725 -2.88170125639403 0.02505083849398 H -4.38509570468421 -2.58967728822522 1.16061760100107 H -8.71947545939309 -5.24057748006513 4.67177431938272 H -7.71449122165889 -6.34525444138043 3.75439239010811 H -7.09661460085136 -4.99865714942413 6.39739764539191 H -5.78537192778248 -5.58461431410023 5.34802472898781 H -6.33826490526134 -7.29187383273323 6.99662392172283 H -6.85616845026461 -7.87809363129238 5.41477987786013 H -9.20265356882067 -7.30313171926769 5.93940609523508 H -8.69242876948875 -6.57378417190328 7.48538406957229 H -6.56836524728061 -3.08748403880344 5.22009090216394 H -8.26274620270208 -2.90797190100036 4.79042229934465 H -6.96738714027721 -0.84270949989636 4.22032767258628 H -5.98277549170887 -1.81999798124635 3.09610583486224 H -7.79120717262364 -0.64930112188693 1.88492886750636 H -8.99534366012530 -1.42413823075524 2.91415798160833 H -7.02737700250976 -2.83759867272506 1.06530053002858 H -8.76658257937008 -2.68933711361854 0.80567228405779 H -8.32911434897247 -4.90418754929084 1.75205790369402 H -9.21123554834568 -3.91926843153105 2.89416850972756 H -4.52718721136378 -4.72554137120109 7.20305753161429 H -4.14384862133161 -6.40762502851568 7.55449239124936 H -2.68042582169947 -5.73938071295531 9.41170549569244 H -2.95948667621365 -4.03397717896019 9.05864631890329 H -5.14139280922531 -6.04704386635487 9.76127357754800 H -5.36412008600222 -4.30781517379788 9.54012119037826 H -3.77846159469943 -3.91978123701165 11.48314887635287 H -5.28332902062445 -4.77392102334070 11.91914901981985 H -1.90122662182693 -7.42015825937939 6.81011104927849 H -1.26625716359229 -6.26664736671185 7.94799634113450 H -0.50229510467807 -6.16598347615207 5.01536610710413 H 0.41588796763643 -7.07579743192738 6.20922084326775 H 1.27383903004714 -5.14948423492635 7.19127598183261 H 0.93107038884153 -4.47424828752663 5.60750899038743 H -0.10323419695850 -2.93207279220247 7.05871835581040 H -0.60654488089975 -4.17000953343470 8.19554379155592 H -2.49495195131554 -3.24094182071753 6.98307907632290 H -1.76651102459890 -3.69797402874039 5.41362216091771 N -4.32929953678291 -2.47409170429176 5.46143575075835 H -4.99971487146991 -1.74955567983802 5.20140082032124 H -3.43773299575549 -1.99609834345298 5.59732171806694 H -4.61549281671675 -2.81645727418827 6.38091255406167 114 energy: -142.534568205978 gnorm: 0.002168124790 xtb: 6.5.1 (b24c23e) N -2.57803070456219 -3.60909737154399 2.65984809312974 C -1.81765081098220 -4.61209354112682 1.92853573557795 C -2.23914670367207 -6.02028798754879 2.33766037576247 N -3.65951805493159 -5.99924832844554 2.67429140064865 C -4.47985242406898 -5.88368647975881 1.47528692128944 C -5.87092385255264 -5.39936951459779 1.87308364530388 N -5.82534442237857 -4.50091978008160 3.02246840310165 Mo -4.00737556077881 -4.30960013667931 3.87968009222884 N -3.20714788792569 -5.59535131179890 5.19225271387985 C -3.37070146162147 -7.00028102356915 4.86006750519237 C -4.02970063256220 -7.15350362514154 3.48574680397095 H -3.98886388370223 -7.52054094724316 5.60713999274319 H -2.40214213354386 -7.51656660074406 4.83669829291544 H -5.11728797250793 -7.15877570732748 3.58979574408996 H -3.71752177867321 -8.09311834111190 3.00993017020731 H -6.30299246124370 -4.90056551763301 0.99643946139035 H -6.50777225599838 -6.27147508873567 2.08725438417063 H -4.01603833398890 -5.14239831110998 0.82137371428929 H -4.53967708539503 -6.83871850020819 0.93581592569089 H -0.74141422278710 -4.52001299000119 2.11781071071346 H -1.96033371370236 -4.49043254795866 0.84475420538847 H -1.68092795807293 -6.31276841080452 3.22729529054195 H -2.02844646387755 -6.74286006696234 1.53844955509658 C -2.45380548575254 -2.28326924346436 2.03891399063894 C -1.01015321499492 -1.95948954026917 1.58972826768471 C 0.04420306599522 -1.99817181242487 2.69838383790696 C 1.44987789654277 -1.87941044965555 2.10468942074282 C 2.54210127870861 -2.20922639786712 3.10752527952208 Cl 2.57141137394414 -3.97083819691763 3.46049478411000 C -2.93810833788792 -1.22354958284319 3.03848954541539 C -3.07012600195881 0.18163378578088 2.45289067042113 C -4.04302235698290 0.17392676420972 1.27922231912191 C -3.59051078214628 -0.83072079451972 0.22582492999333 C -3.41276641641636 -2.22626833345730 0.82076904727900 C -7.18770768699926 -4.24765753781493 3.51144943939851 C -7.69164942258515 -5.44745369182445 4.36981215745137 C -6.84733392154243 -5.71455628819705 5.61196767731235 C -7.03934012466419 -7.12544563925320 6.17537157671521 C -8.44419252975709 -7.32196045782249 6.72494530303520 Cl -8.59025437799508 -8.93429805761465 7.51985952759288 C -7.26059157485886 -2.98081323215931 4.38037156269551 C -6.96888681585519 -1.71727528068095 3.57309380843827 C -8.00593678215350 -1.53978574356899 2.46956717449652 C -7.99239907861322 -2.76933422635574 1.56910273030622 C -8.24327550795172 -4.02867880409582 2.39497863169849 C -2.58998820374995 -5.36200686480415 6.50920297264049 C -3.73498442359884 -5.39477401115222 7.55801103279730 C -3.39330565539769 -5.02246920971869 9.00025469742472 C -4.65161248566432 -5.06542653441573 9.87018436631646 C -4.35705184202846 -4.81145806070381 11.33882926132476 Cl -3.38642704800445 -6.15216729030728 12.05373527140492 C -1.52278569639204 -6.40924954649888 6.89735545620658 C -0.25342064183498 -6.22651873946541 6.06917444017645 C 0.46943387884482 -4.93715890894112 6.47825675130244 C -0.50244832140143 -3.95107444316116 7.12709709904098 C -1.88115518292015 -3.98353985931613 6.46619588234853 H -0.71379938546116 -2.64437712154405 0.79513663442437 H -1.00697792666684 -0.96322482793932 1.15180883359088 H -0.02646273317814 -2.92868523431077 3.26172541883257 H -0.10921459024123 -1.17373760770415 3.39445634565811 H 1.55038311343481 -2.54698970131700 1.24639253149791 H 1.61683143309219 -0.85913327073238 1.75186102724600 H 2.38745491449350 -1.70626569125450 4.06130410127122 H 3.53016405500138 -1.96822463116065 2.71608582936898 H -3.93508562668825 -1.54075909480490 3.35076876308173 H -2.26622518134876 -1.20681618170659 3.89769121930026 H -2.10154958576510 0.56070237980617 2.12715606234330 H -3.43682463949345 0.85589470143567 3.23000503488139 H -4.10703995641048 1.17017460443338 0.83763961468001 H -5.03926824625030 -0.09675653038149 1.63390248394678 H -2.65415446073061 -0.49444404224519 -0.22239933527126 H -4.33063030296623 -0.88191654769466 -0.57642560611936 H -3.05569214287487 -2.88921122010741 0.03019885471702 H -4.38454017247722 -2.59840844460314 1.16779454879788 H -8.71994843606292 -5.24207219093436 4.66457783593799 H -7.71101604206282 -6.34433738112224 3.74832875683679 H -7.10165789177499 -4.99838379712706 6.39358557303656 H -5.78567507764934 -5.57574288369163 5.34511925330310 H -6.32879329135555 -7.29193548156280 6.98586135411862 H -6.85203015402195 -7.87435670091895 5.40418780618074 H -9.19755697002816 -7.30277796912806 5.94017216371362 H -8.68142542235534 -6.58201118507273 7.48827748930389 H -6.58225815993721 -3.08400101553509 5.22457457072658 H -8.27347965291871 -2.91018254839969 4.78123908990361 H -6.97625860772545 -0.84083536352394 4.22611416519764 H -5.98594274335640 -1.81371332250916 3.10281915149033 H -7.78815480951078 -0.64368086618928 1.88466787873101 H -8.99836008279055 -1.41616050925579 2.90930314792087 H -7.02728186691538 -2.82961353351072 1.06325161226815 H -8.76648635338932 -2.68297864336049 0.80370068519950 H -8.32663410811095 -4.89851715991905 1.74461090166973 H -9.21128625710796 -3.91783763749923 2.88843144679106 H -4.53094301389327 -4.72965594907665 7.20702641213039 H -4.14053057966419 -6.40857007600526 7.56454367369661 H -2.67387447931821 -5.72748821982966 9.41429870755642 H -2.95784282428412 -4.02444012588302 9.05397375372943 H -5.13414421460747 -6.03894532440753 9.76973461490702 H -5.36003176096253 -4.30053331746939 9.54391084329963 H -3.77257574563811 -3.90386422574660 11.48356737659399 H -5.27433502427515 -4.76137988391097 11.92421590667641 H -1.90844768032052 -7.42350603531911 6.81243172674703 H -1.26764946548290 -6.26872410733621 7.94607161376447 H -0.51333067354816 -6.17130499708534 5.01102180277411 H 0.40692233466970 -7.08580201633213 6.20001594623511 H 1.27254411534856 -5.16168374247703 7.18297152817714 H 0.92946830930504 -4.48588683255396 5.59927646685895 H -0.09889877356157 -2.93947067546575 7.04959354225154 H -0.60275612401256 -4.17424404079490 8.18981843229009 H -2.49117183120613 -3.24177465970652 6.97878419507376 H -1.76613157383875 -3.70487432802759 5.40923635797651 N -4.33376192408450 -2.48587736884045 5.45869590629631 H -5.00244583527169 -1.75859648107654 5.20209146568076 H -3.44189900030352 -2.00922877056151 5.59890841117665 H -4.62194866782087 -2.83238381158709 6.37634402123728 114 energy: -142.534627304012 gnorm: 0.002120632496 xtb: 6.5.1 (b24c23e) N -2.57661606929601 -3.61214155133298 2.66441127456435 C -1.81535904860699 -4.61537842490300 1.93462535610150 C -2.24133334190040 -6.02340180669552 2.33933113243295 N -3.66174853959467 -5.99874595436556 2.67530699118686 C -4.47970052883551 -5.88044694437245 1.47496731493823 C -5.87056248414812 -5.39296042628368 1.86937739638157 N -5.82724631628984 -4.49664881423640 3.02069365462586 Mo -4.01001566059572 -4.31061455654676 3.88180757168807 N -3.21202771568887 -5.59787009074820 5.19431191524159 C -3.37791981593439 -7.00215383496770 4.86074661714108 C -4.03481366948321 -7.15313360408701 3.48511635614116 H -3.99803125152047 -7.52222938249821 5.60663146970793 H -2.40994270128023 -7.52009464665170 4.83868500652531 H -5.12246294450318 -7.15793236360833 3.58706240669129 H -3.72204966930286 -8.09217790084715 3.00865234893349 H -6.29846395971833 -4.89103370802183 0.99234919709391 H -6.51052063789138 -6.26380448371350 2.07944227860283 H -4.01250403570619 -5.14049307040690 0.82194126450937 H -4.54028900650676 -6.83544228764729 0.93546024279695 H -0.73945596657368 -4.52539369598390 2.12810238464997 H -1.95313227102285 -4.49160027960762 0.85033736171170 H -1.68386511807104 -6.32144923358235 3.22750247957773 H -2.03391262493445 -6.74410586499976 1.53757777892721 C -2.45365026015315 -2.28770083221958 2.04272840519409 C -1.01029810514167 -1.96265791513988 1.59276728508395 C 0.04500023225220 -2.00100704563515 2.70043356149563 C 1.44953338925393 -1.87348035833612 2.10620514017842 C 2.54392343330453 -2.18878034599281 3.11160504630527 Cl 2.58778692096773 -3.94678587446817 3.47541635562312 C -2.93875375976002 -1.22718609280242 3.04123534672170 C -3.06937899808514 0.17732060428607 2.45441187939076 C -4.04278575690217 0.16861360033656 1.28119222416383 C -3.59148367689691 -0.83737769936192 0.22838371429292 C -3.41284549199551 -2.23226561925639 0.82432100335545 C -7.18937487190917 -4.24540675213550 3.50832798030493 C -7.69264111083613 -5.44772369740560 4.36422518390359 C -6.84985197650056 -5.71139065784420 5.60821564647690 C -7.03327463394370 -7.12404613329609 6.16937306352644 C -8.43562959252770 -7.32647377809175 6.72284100349187 Cl -8.57739603646593 -8.94468456077923 7.50712733246764 C -7.26904849162035 -2.98020779716948 4.37951978598214 C -6.97394566980743 -1.71475944576965 3.57675876245502 C -8.00546659184293 -1.53517577020819 2.46818308890706 C -7.98910344121663 -2.76393031104522 1.56656706521505 C -8.24290515093135 -4.02465712229694 2.38959915421582 C -2.59311600754659 -5.36502079841233 6.50951987412560 C -3.73528608531196 -5.39621829901718 7.56185639138044 C -3.39024174285876 -5.01551513155114 9.00098213657426 C -4.64553161943690 -5.05603569615590 9.87531423596180 C -4.34629239283961 -4.79598157051864 11.34209011368488 Cl -3.36822462615862 -6.13019075760922 12.05791959136618 C -1.52772611122810 -6.41478004487128 6.89680586018396 C -0.26053702076255 -6.23628503380334 6.06447514831128 C 0.46746058770866 -4.94926880762063 6.47188845723753 C -0.50006672833298 -3.95972401974542 7.12236155184906 C -1.88028321940209 -3.98835833210818 6.46417069187453 H -0.71384746028960 -2.64649663060810 0.79699559074524 H -1.00789803252930 -0.96587426758590 1.15568398563809 H -0.02058830702304 -2.93384508601160 3.26077564186066 H -0.11156436917293 -1.17980533303610 3.40002124410862 H 1.55586122566353 -2.54459064180943 1.25120497675124 H 1.60772107503858 -0.85355200787343 1.74815922456120 H 2.38407046134319 -1.68053032622983 4.06198386292959 H 3.53031724720614 -1.94102383430710 2.71976909411463 H -3.93655061172388 -1.54368182925480 3.35249049512923 H -2.26818822555306 -1.21124336983596 3.90172055033779 H -2.10047090807551 0.55502170476749 2.12768352307725 H -3.43467367979308 0.85326724597935 3.23078805446549 H -4.10702768807448 1.16436413354040 0.83831497922866 H -5.03904397552471 -0.10139449953011 1.63690217608259 H -2.65541999599703 -0.50175787356242 -0.22125041782597 H -4.33242477897901 -0.88918877117012 -0.57312021923252 H -3.05519962917087 -2.89573421725484 0.03429075917494 H -4.38424575278792 -2.60526187998585 1.17180350930667 H -8.72275908970546 -5.24590198953717 4.65563001925311 H -7.70702676625343 -6.34459797022317 3.74227061151905 H -7.11085992797935 -4.99773619017071 6.39027131776669 H -5.78829922160994 -5.56445930457781 5.34378534377255 H -6.31919949460973 -7.28964294407783 6.97700540073858 H -6.84573301611985 -7.87048081959050 5.39578857837430 H -9.19171004939286 -7.30240016785554 5.94075312497247 H -8.67097282538174 -6.59204161943824 7.49223232565182 H -6.59798328100973 -3.08183910477119 5.23015675519744 H -8.28542993968355 -2.91262154135773 4.77274517738208 H -6.98420711702519 -0.83974662214382 4.23176385435637 H -5.98842740558848 -1.81022742664383 3.11125801459945 H -7.78354039607972 -0.63860826900057 1.88499482144937 H -9.00026562110400 -1.41006565254401 2.90306549007772 H -7.02202163998113 -2.82348840151166 1.06428956889164 H -8.76014962165301 -2.67657838696645 0.79820381148653 H -8.32487840520990 -4.89338590634773 1.73748349445072 H -9.21215145128589 -3.91464340504077 2.88088087225902 H -4.53577803359894 -4.73666366445897 7.21028377943933 H -4.13648869030769 -6.41179163240219 7.57440451878256 H -2.66816672745157 -5.71715944941041 9.41651408305732 H -2.95587901118393 -4.01653551861942 9.04832975519126 H -5.12762361811342 -6.03047918583217 9.78022840448533 H -5.35594017025591 -4.29311049234474 9.54828033312699 H -3.76488284142795 -3.88529745046411 11.48135062003417 H -5.26172895722411 -4.74694341374734 11.93070765531196 H -1.91697810875063 -7.42802865354049 6.81516106694596 H -1.26952186741321 -6.27276000041553 7.94459292084928 H -0.52427557752871 -6.17904831015988 5.00732401219009 H 0.39735117330159 -7.09796038991672 6.19197691007565 H 1.27137252008436 -5.17639862302083 7.17501045477358 H 0.92738893937605 -4.49944934413199 5.59191195609667 H -0.09350681442959 -2.94940431058700 7.04343175704767 H -0.59875714280986 -4.18183516686732 8.18555582043792 H -2.48717555504395 -3.24356920961768 6.97643484231742 H -1.76583914088698 -3.71131522696806 5.40668002742316 N -4.33870805326835 -2.49519639646753 5.45892560961260 H -5.00793939172303 -1.76729144108213 5.20576588828717 H -3.44774342135684 -2.01746238661879 5.60161490874831 H -4.62666785051249 -2.84582150562652 6.37534318163085 114 energy: -142.534689734252 gnorm: 0.002490496638 xtb: 6.5.1 (b24c23e) N -2.57612378300403 -3.61485696319070 2.66899685282924 C -1.81396077877728 -4.61905519225226 1.94134484767596 C -2.24453672368729 -6.02687058016745 2.34119764518357 N -3.66534423541978 -5.99919352460659 2.67646355927981 C -4.48105894595677 -5.87843609756219 1.47460196676758 C -5.87120162691305 -5.38670438675218 1.86538182894401 N -5.82961222279386 -4.49292345454355 3.01912258003503 Mo -4.01292167801689 -4.31233310725958 3.88409933080534 N -3.21720850006190 -5.60143505306926 5.19604673321083 C -3.38679376884839 -7.00524550316332 4.86159388125597 C -4.04119908271888 -7.15402540769952 3.48474056963428 H -4.00969529060765 -7.52390254652942 5.60646146950286 H -2.42006410851462 -7.52598107225009 4.84162612860247 H -5.12908827736439 -7.15799792145325 3.58388673326815 H -3.72808584422582 -8.09269345058464 3.00776817108414 H -6.29430540061230 -4.88102999388033 0.98805030588466 H -6.51506696602577 -6.25574772899805 2.07083213294044 H -4.00954537502701 -5.14068075232358 0.82215275296173 H -4.54338273235129 -6.83354366365563 0.93550150332927 H -0.73853046234873 -4.53123613506562 2.13953671224084 H -1.94623248085496 -4.49302037015314 0.85664053415597 H -1.68857594189049 -6.33111544346564 3.22815606628677 H -2.03972507801856 -6.74526207286462 1.53675232454336 C -2.45397999807475 -2.29149496753369 2.04647810233733 C -1.01065934942770 -1.96578231166107 1.59605209508829 C 0.04561403936197 -2.00351461119498 2.70244396354954 C 1.44870499532720 -1.86515808613922 2.10787287303680 C 2.54547182591094 -2.16305456059572 3.11626643271564 Cl 2.60686857401866 -3.91668424987067 3.49356103563238 C -2.94012219583178 -1.23020201664921 3.04388118300201 C -3.06851298168417 0.17351356118679 2.45550844344882 C -4.04123325427744 0.16411554253450 1.28175184525212 C -3.59061428732592 -0.84324901026917 0.22990281995316 C -3.41248570078997 -2.23747937384149 0.82710151959366 C -7.19223526386905 -4.24335911188026 3.50507757260499 C -7.69501637164700 -5.44819357129647 4.35795651468177 C -6.85440854117499 -5.70777251376978 5.60433210109238 C -7.02719702402785 -7.12230833079995 6.16346816837975 C -8.42668978627500 -7.33264855307415 6.72059199581563 Cl -8.56334906107959 -8.95765699576091 7.49172011373131 C -7.27757016335582 -2.97980758760189 4.37860079251490 C -6.97849541421041 -1.71281759584037 3.58019274883384 C -8.00399750189712 -1.53107703946096 2.46637679452205 C -7.98312448709329 -2.75865777357364 1.56341749469012 C -8.24280308866565 -4.02020982500217 2.38339314689301 C -2.59633712499973 -5.36977147910849 6.50991930398957 C -3.73570851206251 -5.39933798325459 7.56560209774969 C -3.38715117525319 -5.00881715033913 9.00091870487222 C -4.63840015028647 -5.04551126682940 9.88093778060991 C -4.33203841149433 -4.77671313789145 11.34471088381444 Cl -3.34382661682023 -6.10217896689816 12.06191003106956 C -1.53310338031855 -6.42259300587761 6.89600703398772 C -0.26809513725197 -6.24892787838202 6.05995572667449 C 0.46529149674477 -4.96447272377976 6.46551059417638 C -0.49737250899386 -3.97126529440634 7.11794565905151 C -1.87916566302391 -3.99507073863278 6.46276918563896 H -0.71449754371756 -2.64902957695331 0.79931057037350 H -1.00894469255369 -0.96874249265463 1.15916256298243 H -0.01389642416655 -2.93926431115677 3.25887887283754 H -0.11492014988289 -1.18649774277162 3.40654541026194 H 1.56224195218137 -2.53999735728009 1.25646484848735 H 1.59674273414470 -0.84557040637464 1.74405199899473 H 2.37951224724936 -1.64864750012283 4.06246605026182 H 3.52978986154749 -1.90756579060899 2.72378990502732 H -3.93886206102998 -1.54566331075420 3.35439833509817 H -2.27124225353243 -1.21510806263630 3.90602296685704 H -2.09882796615415 0.54964963548855 2.12892520276070 H -3.43320469313912 0.85153855171917 3.23043623043858 H -4.10520019269493 1.15943466736749 0.83769424355037 H -5.03782329111454 -0.10511987988627 1.63753102281154 H -2.65446676588683 -0.50867592121904 -0.22060185507358 H -4.33178981329797 -0.89515881399643 -0.57145971984426 H -3.05370700964286 -2.90185640840250 0.03819923101638 H -4.38410001593186 -2.61064483407047 1.17392147827915 H -8.72752627699051 -5.25097457006154 4.64501161063896 H -7.70314726033347 -6.34507001903075 3.73551184391804 H -7.12331003253319 -4.99707027483649 6.38675705541673 H -5.79301360837955 -5.55128649378701 5.34261218597053 H -6.30933146733696 -7.28528283222595 6.96839679510290 H -6.83771572574906 -7.86641739408429 5.38796942922385 H -9.18535887154142 -7.30279225270535 5.94112150425549 H -8.66047769442803 -6.60505891857946 7.49705465115092 H -6.61308899508163 -3.08092007071090 5.23484744256223 H -8.29689050952411 -2.91438515717078 4.76513464210097 H -6.99131395687151 -0.83892421623098 4.23655183457059 H -5.99039247818983 -1.80816770549108 3.11978966353206 H -7.77874304108799 -0.63356140377702 1.88576882362885 H -9.00132560543282 -1.40603734078429 2.89601382584414 H -7.01247251294300 -2.81835074833030 1.06770578410098 H -8.74858910322981 -2.66956811855391 0.78944527134975 H -8.32371637208861 -4.88813725748059 1.72998885304419 H -9.21378635391130 -3.90955547513847 2.87125531886127 H -4.54093070087722 -4.74615187179142 7.21261549937476 H -4.13181059508049 -6.41691009811507 7.58505210239830 H -2.66218951534939 -5.70672082756749 9.41823475841056 H -2.95358835673497 -4.00899233979109 9.04074797069198 H -5.12048391777563 -6.02088295595968 9.79346853297734 H -5.35124315053741 -4.28501609362131 9.55310788024166 H -3.75420831598829 -3.86228594230859 11.47571263585367 H -5.24431475355396 -4.72843236391082 11.93846782491395 H -1.92669276610660 -7.43447566952691 6.81723669173796 H -1.27180343452794 -6.27989735293693 7.94292404349607 H -0.53502238395154 -6.19008294349775 5.00368396799115 H 0.38721846328373 -7.11301337959897 6.18466267310373 H 1.27003550129676 -5.19439640484956 7.16691506467642 H 0.92520652736622 -4.51624485354991 5.58458677515082 H -0.08693253837700 -2.96244653695778 7.03829190984532 H -0.59425795716234 -4.19280562336901 8.18155005722667 H -2.48268456302378 -3.24747194633585 6.97526901430613 H -1.76605402155645 -3.71843081276896 5.40495017479058 N -4.34494091462200 -2.50208186699675 5.46312034507095 H -5.01717979271941 -1.77613805464776 5.21240346938604 H -3.45591274252566 -2.02083317029229 5.60603328889259 H -4.63049760428272 -2.85607005935144 6.37908803963202 114 energy: -142.534756273130 gnorm: 0.002663639883 xtb: 6.5.1 (b24c23e) N -2.57759196013671 -3.61860186567564 2.67409815965698 C -1.81353098586747 -4.62372209940274 1.94912180400619 C -2.24873697214479 -6.03143707091064 2.34371174648972 N -3.67032733999642 -6.00096193479212 2.67747900299233 C -4.48359945107178 -5.87798163250036 1.47379874075847 C -5.87263194453337 -5.38083891584028 1.86065173489646 N -5.83253554020532 -4.48984152182497 3.01702876451773 Mo -4.01730108719353 -4.31527632514394 3.88693278865782 N -3.22332476508806 -5.60654860639184 5.19733719945517 C -3.39830215420196 -7.00991184043714 4.86263443289398 C -4.04978178364401 -7.15612071576134 3.48436969504035 H -4.02512195555316 -7.52549471367940 5.60647638243795 H -2.43385739107355 -7.53496049626739 4.84536034094755 H -5.13807169129798 -7.15811679230343 3.58016587389546 H -3.73731863058881 -8.09497517357944 3.00728726893309 H -6.29022480255200 -4.87112810957744 0.98299532381456 H -6.52108393568984 -6.24746827760963 2.06124241699962 H -4.00693921631538 -5.14313201209115 0.82181292420694 H -4.54872240408672 -6.83324428550618 0.93536565848522 H -0.73887849625892 -4.53802334693981 2.15317562247813 H -1.93954986612905 -4.49555470476047 0.86405419088226 H -1.69549092994235 -6.34172378294917 3.23020498218806 H -2.04513548223864 -6.74729422155672 1.53679521633625 C -2.45467182872602 -2.29565402787123 2.05085393813581 C -1.01114123469690 -1.96980834160258 1.60037175620564 C 0.04600387287284 -2.00518491966884 2.70555349462383 C 1.44731239503687 -1.85381226751673 2.11060068987165 C 2.54726200707280 -2.12990650443944 3.12203617137991 Cl 2.63061265185656 -3.87850466691347 3.51621579032956 C -2.94191425457897 -1.23349306429220 3.04704033865482 C -3.06808677343185 0.16952959996819 2.45696174164539 C -4.03895964888831 0.15979227555230 1.28167959199891 C -3.58814052975915 -0.84875782367593 0.23111467407763 C -3.41155670628074 -2.24233942954538 0.82997957000210 C -7.19638575495738 -4.24120671785111 3.50118435812015 C -7.69869273964891 -5.44827796335655 4.35085504398461 C -6.86059973993891 -5.70391826208819 5.59982002622590 C -7.02168648905510 -7.12049438700853 6.15686809153873 C -8.41786548594085 -7.34093517603133 6.71771083196886 Cl -8.54704974610515 -8.97376314737119 7.47314831935555 C -7.28532872716329 -2.97924077839495 4.37698125252174 C -6.98231100568033 -1.71081426144190 3.58271061658546 C -8.00203817056573 -1.52706490787156 2.46409103928831 C -7.97547828517583 -2.75303716270857 1.55944938465051 C -8.24300455011210 -4.01507234142630 2.37616030975875 C -2.59962419777364 -5.37667752385815 6.51016602233516 C -3.73605318155766 -5.40369878751104 7.56923347066098 C -3.38322503115697 -5.00166939517015 9.00001016970197 C -4.62942196043035 -5.03334614521938 9.88707831758989 C -4.31384467799764 -4.75254096856143 11.34664103813993 Cl -3.31315851478682 -6.06708320473386 12.06634749364518 C -1.53910527729993 -6.43319706530660 6.89451885856784 C -0.27604556448327 -6.26487186666028 6.05528919808314 C 0.46291019034774 -4.98307298923096 6.45857717224936 C -0.49453944637330 -3.98578921270506 7.11269167177738 C -1.87798883246115 -4.00413742283103 6.46089220755155 H -0.71498764805880 -2.65359999824988 0.80386592107398 H -1.01007562724789 -0.97319896193813 1.16220872212012 H -0.00597594509347 -2.94388732869009 3.25794988973447 H -0.11966545868482 -1.19261571895003 3.41401381170050 H 1.56959515146087 -2.53311510824315 1.26371239854700 H 1.58312875545993 -0.83482715781118 1.73971486646246 H 2.37442151803705 -1.60856827491990 4.06322330830415 H 3.52865703081399 -1.86556660973925 2.72785788297583 H -3.94135371957551 -1.54802774977290 3.35739521355007 H -2.27458657719922 -1.21856071805027 3.91064935631420 H -2.09744587032853 0.54440899053830 2.13161493234084 H -3.43334069091376 0.84945257358392 3.23001881028218 H -4.10203235564030 1.15479359065363 0.83673384610326 H -5.03614923104671 -0.10866581034997 1.63642334616895 H -2.65162356723042 -0.51529091891621 -0.21953404507541 H -4.32891493888409 -0.90059742050069 -0.57070991947791 H -3.05157592105403 -2.90792579420772 0.04256680877921 H -4.38389367717132 -2.61470095505715 1.17545331517859 H -8.73363610458608 -5.25593971063445 4.63338028721341 H -7.70031558170628 -6.34505410400196 3.72795733128279 H -7.13763712299724 -4.99671534911989 6.38271897405182 H -5.79949649136589 -5.53767903759880 5.34087790598538 H -6.29992097615973 -7.27950627266003 6.95921389788960 H -6.82906904498441 -7.86224900417530 5.37972842421229 H -9.17941903581491 -7.30497981630922 5.94125709085026 H -8.65045684321706 -6.62173037081145 7.50233495648699 H -6.62568334016908 -3.08156631457523 5.23686824631385 H -8.30653440679255 -2.91480629135925 4.75882142829616 H -6.99766841202174 -0.83796577280670 4.24020606378655 H -5.99194600548598 -1.80599625894818 3.12706751464940 H -7.77461978758548 -0.62818149250421 1.88672981206368 H -9.00165986580275 -1.40379108601044 2.88876715050217 H -7.00024912949821 -2.81341220240714 1.07241358222482 H -8.73360232306823 -2.66167861474971 0.77818768528029 H -8.32329290334529 -4.88225160140000 1.72167520349638 H -9.21587520337660 -3.90258698704534 2.85995821051830 H -4.54555885031176 -4.75699093096247 7.21418637993366 H -4.12717004056481 -6.42303701185746 7.59702684740643 H -2.65491582867080 -5.69511933798074 9.41931502546740 H -2.95078922325399 -4.00093772418996 9.03087292765889 H -5.11132754083711 -6.00985005913658 9.80986476341668 H -5.34531127937296 -4.27610751780381 9.55810146047698 H -3.73993541764826 -3.83397644212201 11.46652653333438 H -5.22179343360990 -4.70451737718545 11.94707375575450 H -1.93742204053958 -7.44344186102475 6.81785186718713 H -1.27475936401238 -6.29084061111690 7.94068779286128 H -0.54539044260029 -6.20513559145367 4.99973419398167 H 0.37657650248779 -7.13129370062007 6.17819793984138 H 1.26828130306873 -5.21572626077790 7.15842543752516 H 0.92302266795539 -4.53692118805230 5.57668290398275 H -0.07962889906290 -2.97871494279574 7.03227864687701 H -0.58952086059037 -4.20669116576963 8.17669458390213 H -2.47786517804230 -3.25390050100953 6.97401032368341 H -1.76698157404913 -3.72732413133403 5.40280400159789 N -4.35092774493269 -2.50593969109353 5.47085452542665 H -5.02793929905098 -1.78404848050336 5.22103745455631 H -3.46451340468170 -2.01967765298725 5.61263532322724 H -4.63303767766102 -2.86252685966579 6.38676815950424 114 energy: -142.534818086575 gnorm: 0.002273568802 xtb: 6.5.1 (b24c23e) N -2.58026462222774 -3.62271230751340 2.67887658537767 C -1.81441701830168 -4.62894452689366 1.95691324311882 C -2.25380095202418 -6.03669025635529 2.34710913951286 N -3.67633181360102 -6.00425387535940 2.67812164100278 C -4.48678903111935 -5.87917297432698 1.47251088455063 C -5.87462116431916 -5.37644580341358 1.85583511858587 N -5.83483292150479 -4.48809424553089 3.01451463221641 Mo -4.02164041497058 -4.31900555286995 3.88907217701442 N -3.23035011949271 -5.61287857691005 5.19801002070753 C -3.41128168243158 -7.01569329891769 4.86347810276974 C -4.06001512603141 -7.15931934496318 3.48373715528600 H -4.04242539955600 -7.52728665736405 5.60622149046476 H -2.44976745422217 -7.54567531619580 4.84872370525837 H -5.14870972336908 -7.15815694338037 3.57648311096648 H -3.74927814412312 -8.09893295980529 3.00693937169771 H -6.28690446016947 -4.86311765508005 0.97788384689193 H -6.52742926066454 -6.24055466738191 2.05222423628504 H -4.00521274345723 -5.14711603476043 0.82110152976548 H -4.55501818416362 -6.83445473666187 0.93461960985826 H -0.74081585802024 -4.54496984944908 2.16680886289843 H -1.93467342996966 -4.49919425928186 0.87163808439456 H -1.70396432962562 -6.35129412478778 3.23409405040437 H -2.04964930000544 -6.75054121077524 1.53865797594991 C -2.45530977022619 -2.29958498756241 2.05517543985940 C -1.01125959793422 -1.97454663214653 1.60554255911687 C 0.04620442531074 -2.00543287928571 2.71026202416208 C 1.44552520214732 -1.84034917793279 2.11467357291896 C 2.54916705126836 -2.09246021950252 3.12845274317543 Cl 2.65620098986174 -3.83601252398113 3.54097573574343 C -2.94361963281300 -1.23693843478060 3.05043315051339 C -3.06847826670494 0.16569230221139 2.45899326823073 C -4.03659869319672 0.15598629823431 1.28138858315093 C -3.58449830421771 -0.85333557392591 0.23224831337098 C -3.41021205784474 -2.24645635960719 0.83280536307149 C -7.20032782070843 -4.23921874216395 3.49683311625501 C -7.70292586370926 -5.44760199644741 4.34384619611317 C -6.86734390405877 -5.70044106755541 5.59520699416138 C -7.01822273634573 -7.11896085492077 6.15015830538160 C -8.41117571935957 -7.35041027551805 6.71415002575832 Cl -8.53051327866592 -8.99102625465826 7.45361202626704 C -7.29006108160441 -2.97858358389274 4.37462717463701 C -6.98456701277746 -1.70866263076363 3.58381724755254 C -7.99994449817006 -1.52337320650161 2.46169007023577 C -7.96771150924669 -2.74767856872736 1.55536490200535 C -8.24305313688644 -4.00997930039479 2.36909508692667 C -2.60295875781965 -5.38497806059870 6.50994065141832 C -3.73633496300565 -5.40799601405698 7.57246752124740 C -3.37829127545664 -4.99459089503361 8.99859067251943 C -4.61907124777140 -5.02096048098437 9.89324315283011 C -4.29385825286665 -4.72595801786574 11.34788523679899 Cl -3.28025170041178 -6.02868507478525 12.07154675038921 C -1.54546927547928 -6.44525091469224 6.89246657109531 C -0.28354112085671 -6.28228100575323 6.05109828924468 C 0.46047363494586 -5.00272579706720 6.45167227627491 C -0.49213034253966 -4.00135740901136 7.10663752760733 C -1.87697664287374 -4.01482268663188 6.45788267006993 H -0.71425542231812 -2.66013922286280 0.81093336155394 H -1.01091564657219 -0.97914195994670 1.16466060296533 H 0.00251981794046 -2.94641478062024 3.25940323869298 H -0.12541917030707 -1.19664247586681 3.42164393646154 H 1.57702675831980 -2.52446787488482 1.27302311016488 H 1.56807120749248 -0.82236422376432 1.73608803577023 H 2.36971686510209 -1.56419703832294 4.06435236233060 H 3.52684442782626 -1.81932273681771 2.73113463492706 H -3.94322842508134 -1.55122622863617 3.36097474529728 H -2.27725433346973 -1.22121565464580 3.91479175634311 H -2.09696870395519 0.54012518840362 2.13588130739214 H -3.43562298900199 0.84640109550813 3.23044422152525 H -4.09801134651265 1.15086614794248 0.83603791599654 H -5.03464741209715 -0.11171134123884 1.63396355233138 H -2.64732217142469 -0.52073618446178 -0.21751939797150 H -4.32414663895658 -0.90523754044229 -0.57063806596785 H -3.04947422195368 -2.91331405521665 0.04685658615931 H -4.38357030899915 -2.61708664991395 1.17687095132345 H -8.73965629487366 -5.25895071739784 4.62269611649294 H -7.69943528421544 -6.34423300564169 3.72076465480963 H -7.15125818814408 -4.99675273047909 6.37864023843815 H -5.80655121296503 -5.52642816515893 5.33879349884021 H -6.29337950109378 -7.27375945811651 6.95056008174650 H -6.82206309206150 -7.85846282229145 5.37169945815748 H -9.17566350185673 -7.30955952478308 5.94090568107669 H -8.64341724217697 -6.64015707593888 7.50688295254632 H -6.63211335611295 -3.08338702706923 5.23527491256731 H -8.31180799233497 -2.91403700089556 4.75471376769667 H -7.00275211184214 -0.83700735317965 4.24264359275859 H -5.99257860136167 -1.80270340517003 3.13183331574151 H -7.77158702790367 -0.62305688755279 1.88745360375024 H -9.00124927676499 -1.40289988859539 2.88249983451048 H -6.98817618191527 -2.80881822417022 1.07694494591614 H -8.71862392711732 -2.65413011404300 0.76724201123570 H -8.32340605481406 -4.87630047092102 1.71356993060120 H -9.21746844685789 -3.89496143077230 2.84918702068688 H -4.54869146273690 -4.76623537896442 7.21549450831800 H -4.12407156285201 -6.42825000702897 7.60918811096771 H -2.64652730044992 -5.68345275263803 9.41941418286852 H -2.94740446955949 -3.99301758336225 9.02011489140688 H -5.09999059618520 -5.99887439294176 9.82792830050676 H -5.33843472269671 -4.26779419630373 9.56251665054832 H -3.72376969524854 -3.80349964902281 11.45518095509575 H -5.19710165120665 -4.67750039951103 11.95520786401171 H -1.94805966356026 -7.45386663817276 6.81674318641123 H -1.27865724920507 -6.30413355735786 7.93816431907696 H -0.55415942855469 -6.22285524646034 4.99596157387209 H 0.36643894643553 -7.15071788540724 6.17394091944791 H 1.26610909427423 -5.23747549124140 7.15045892878344 H 0.92091267140962 -4.55899152428373 5.56880138738808 H -0.07302475672834 -2.99606422786559 7.02496809255451 H -0.58561627568938 -4.22128908208414 8.17097589036295 H -2.47329909644435 -3.26217713109084 6.97151468319110 H -1.76819800337571 -3.73814613234767 5.39949956390625 N -4.35577595868935 -2.50776388860630 5.47959186279474 H -5.03735844282406 -1.79010639955489 5.22953480482857 H -3.47150043705594 -2.01711861885345 5.61920877932311 H -4.63433161724782 -2.86546277468416 6.39591027837051 114 energy: -142.534872915705 gnorm: 0.001759071422 xtb: 6.5.1 (b24c23e) N -2.58400906686711 -3.62703154775985 2.68255480017195 C -1.81633789853782 -4.63379434520439 1.96311737737488 C -2.25849175639670 -6.04167537771299 2.35081551884639 N -3.68186063982610 -6.00795150552668 2.67825038110157 C -4.48955891018222 -5.88140815315627 1.47097099104933 C -5.87662221040878 -5.37458978607586 1.85178524389995 N -5.83666851218670 -4.48811544670134 3.01187343385525 Mo -4.02613528915203 -4.32281327715578 3.89046849853072 N -3.23739845753081 -5.61935934388045 5.19822697197267 C -3.42342638392306 -7.02149897744341 4.86391579325102 C -4.06996266098952 -7.16245418503793 3.48271594627566 H -4.05837155916244 -7.52951823694297 5.60547496174752 H -2.46470298438495 -7.55588555727868 4.85085071609405 H -5.15891882962440 -7.15766443627316 3.57334735703346 H -3.76166247319312 -8.10308208936764 3.00627519849480 H -6.28505490455788 -4.85895461677693 0.97360948627222 H -6.53247449020119 -6.23677735582826 2.04547178113662 H -4.00462620348693 -5.15125502461073 0.82011946131857 H -4.56002179333252 -6.83664498879781 0.93340282434137 H -0.74374608928126 -4.55075313231065 2.17768528752002 H -1.93247673328234 -4.50357484743395 0.87767535345520 H -1.71192824212958 -6.35767017004348 3.23921975607090 H -2.05233141074181 -6.75474659275519 1.54222069849926 C -2.45582406066494 -2.30328071158463 2.05887321534418 C -1.01111975203710 -1.97927895383692 1.61079376528217 C 0.04599978873689 -2.00402700395893 2.71600301768330 C 1.44348317960717 -1.82659342789218 2.11971263663882 C 2.55034082560441 -2.05645727638293 3.13493613930900 Cl 2.67699395211600 -3.79525151600402 3.56476207836076 C -2.94497604643156 -1.24040543458501 3.05342263955671 C -3.06957503687824 0.16231140374946 2.46142149079604 C -4.03444995050607 0.15320267418440 1.28105670321997 C -3.58020483326493 -0.85638418733627 0.23323113519767 C -3.40855397504150 -2.24938123664471 0.83511021508764 C -7.20336389721442 -4.23779593647333 3.49290222423661 C -7.70707087525591 -5.44635323443985 4.33845674476839 C -6.87355192389980 -5.69820965455485 5.59160047751701 C -7.01796851584354 -7.11830432670645 6.14447028679355 C -8.40859870152886 -7.35949856377195 6.70994243363113 Cl -8.51768711426729 -9.00649267414319 7.43601930025945 C -7.29103294069392 -2.97802098172998 4.37208852474810 C -6.98489878893087 -1.70670299372985 3.58355053753406 C -7.99799747564142 -1.52052996946383 2.45963353711034 C -7.96175956741334 -2.74348860314910 1.55190883624224 C -8.24301322644977 -4.00581425365205 2.36362267092651 C -2.60598727820315 -5.39308690061477 6.50916233262580 C -3.73651275961382 -5.41113074245709 7.57492126188869 C -3.37279309299113 -4.98871267384306 8.99707301976209 C -4.60860585909010 -5.01056031202954 9.89866823501038 C -4.27518188514943 -4.70100797737340 11.34839553575934 Cl -3.25032587625191 -5.99264193845120 12.07710404031350 C -1.55150030378379 -6.45669519093381 6.89017560267931 C -0.28943910929563 -6.29847314280988 6.04817755571512 C 0.45846611021914 -5.02026182900504 6.44568445866917 C -0.49052059401538 -4.01533532923533 7.10037214077861 C -1.87622543244215 -4.02528016318604 6.45361006873433 H -0.71220601805210 -2.66752167469049 0.81941123187091 H -1.01140199614390 -0.98556161039987 1.16626166419599 H 0.01015006853128 -2.94620316522096 3.26337205640692 H -0.13160421544777 -1.19766205770713 3.42832984202016 H 1.58336356342463 -2.51523113034940 1.28330069353205 H 1.55366084424469 -0.80996799644893 1.73385349029051 H 2.36570683562768 -1.52200012263212 4.06601560931440 H 3.52434115797698 -1.77674931964745 2.73372291897633 H -3.94429637966154 -1.55513583805050 3.36419691019658 H -2.27888768318383 -1.22329163946225 3.91777408393960 H -2.09739586729089 0.53725507891874 2.14118454867888 H -3.43952778274924 0.84246897982553 3.23195821472060 H -4.09354785853001 1.14821282148037 0.83580119354049 H -5.03361118877212 -0.11368689188005 1.63064083742107 H -2.64200842140328 -0.52430231058595 -0.21452259195060 H -4.31801744364861 -0.90829946830613 -0.57131120761610 H -3.04770735230793 -2.91727468990260 0.05020530932864 H -4.38305218475752 -2.61778247412514 1.17793404174212 H -8.74452036726994 -5.25895418444726 4.61516270032312 H -7.70120877976728 -6.34287683245877 3.71548287944891 H -7.16188186262287 -4.99727477958619 6.37552182240375 H -5.81292974991047 -5.51988244827535 5.33729221710922 H -6.29167819983753 -7.26998883254079 6.94406434881595 H -6.81861478512289 -7.85578886654760 5.36494942058576 H -9.17534853713848 -7.31590430202905 5.93928728547154 H -8.64165152461524 -6.65708292538791 7.50915063134391 H -6.63152312810903 -3.08589869684240 5.23077871654550 H -8.31199634244106 -2.91257252336735 4.75363604924378 H -7.00567502759396 -0.83626972169344 4.24386164589172 H -5.99206008839717 -1.79868292369859 3.13356195311082 H -7.76962351308413 -0.61907916957037 1.88763302047430 H -9.00014162007719 -1.40267672545455 2.87832888113627 H -6.97929531198033 -2.80526844629670 1.07988387092023 H -8.70746095854738 -2.64836169048716 0.75919027863205 H -8.32422860641943 -4.87133947710118 1.70729553795054 H -9.21815768508492 -3.88821166598970 2.84146389365094 H -4.54994057176388 -4.77172548075356 7.21683058287148 H -4.12336627526753 -6.43122432615900 7.61945096495466 H -2.63799009129737 -5.67373617329239 9.41847964420731 H -2.94357761352317 -3.98650434979106 9.01053837441428 H -5.08738935124020 -5.99013747455337 9.84513643010950 H -5.33166539013529 -4.26206990091431 9.56555852912041 H -3.70840546353163 -3.77538087112069 11.44353800794612 H -5.17426837192920 -4.65138571260910 11.96148897488494 H -1.95729647901814 -7.46398472576396 6.81426039471789 H -1.28334452782129 -6.31724957892951 7.93577022185482 H -0.56001071809771 -6.24088180581739 4.99303326779431 H 0.35818684451714 -7.16837827133372 6.17301186075242 H 1.26407385898925 -5.25606499619586 7.14402018235541 H 0.91927493694441 -4.57906506489825 5.56179070377728 H -0.06827576227764 -3.01156163688088 7.01703595035395 H -0.58336794495240 -4.23393766941505 8.16496880561257 H -2.46961269529483 -3.27032371983319 6.96694910044158 H -1.76889691010606 -3.74985588783706 5.39477627881790 N -4.35731495555337 -2.50762416169527 5.48643590816543 H -5.04094778577326 -1.79195230729457 5.23600480763153 H -3.47358105516350 -2.01560159707199 5.62396358832323 H -4.63368815160018 -2.86505451079377 6.40325872071570 114 energy: -142.534940728519 gnorm: 0.002557651767 xtb: 6.5.1 (b24c23e) N -2.58943566524920 -3.63346916520387 2.68707466110037 C -1.82012088908117 -4.64112089466293 1.97118669954870 C -2.26569106033809 -6.04909240375911 2.35757062810505 N -3.69018368028393 -6.01408735139654 2.67818487705671 C -4.49324865507163 -5.88530620871621 1.46846616812996 C -5.87988164465377 -5.37436380026426 1.84644057849835 N -5.83867714712210 -4.49006383949587 3.00786852959102 Mo -4.03210286105246 -4.32853670167494 3.89117309607088 N -3.24900493158697 -5.62999321202926 5.19839280363926 C -3.44169127189998 -7.03080062451588 4.86394484609367 C -4.08542545257157 -7.16735579945810 3.48050988343570 H -4.08159926367316 -7.53465751605099 5.60350764013689 H -2.48669892500706 -7.57099522840164 4.85232543158882 H -5.17454356513750 -7.15669730340250 3.56895497685097 H -3.78123186588251 -8.10945024746968 3.00425423148039 H -6.28422670049543 -4.85637123213930 0.96802569349842 H -6.53887434304153 -6.23459670383940 2.03748819004550 H -4.00491922925603 -5.15655017949621 0.81887218279222 H -4.56539614668936 -6.84026364477971 0.93074172515292 H -0.74881536286246 -4.55884937209133 2.19111699491531 H -1.93187672552038 -4.51139297032573 0.88539433253174 H -1.72379228373097 -6.36402867292386 3.24917305452701 H -2.05533160952147 -6.76278284006386 1.55052680637331 C -2.45631556608780 -2.30886821798710 2.06378133897335 C -1.01050699774619 -1.98661934079269 1.61904442148524 C 0.04497686487777 -1.99980951307512 2.72630192092722 C 1.43973707417781 -1.80408473553720 2.12902219280192 C 2.55072536481282 -1.99970112878196 3.14649283591578 Cl 2.70499892371815 -3.73046003965817 3.60510998652463 C -2.94687898837426 -1.24623721380449 3.05759085661544 C -3.07186385468446 0.15710898192689 2.46591739285063 C -4.03120869736721 0.14945426128358 1.28087014567391 C -3.57290619801764 -0.86008883531208 0.23489159639268 C -3.40572998790502 -2.25335955681489 0.83801780441155 C -7.20612409155987 -4.23607562493955 3.48740500851385 C -7.71340758842702 -5.44358724406446 4.33209443518572 C -6.88265769828291 -5.69638141788582 5.58725929547249 C -7.02176889974264 -7.11887049715071 6.13598673040263 C -8.41021902545900 -7.37328608688609 6.70124996586075 Cl -8.50429543272407 -9.02857299471686 7.40962514432985 C -7.28785273864545 -2.97717575090996 4.36823312931837 C -6.98320632508191 -1.70372420214351 3.58194996245418 C -7.99511667657487 -1.51661093054635 2.45708313366229 C -7.95562801604761 -2.73809249819098 1.54764713555238 C -8.24285416579306 -4.00034651822559 2.35751615691614 C -2.61071675824809 -5.40543340724485 6.50692398749221 C -3.73653062729343 -5.41388993113232 7.57805319928633 C -3.36289145439288 -4.98014604547399 8.99467869357774 C -4.59112698111142 -4.99632513689297 9.90680187603831 C -4.24654394847278 -4.66240739280935 11.34857999251285 Cl -3.20580628731881 -5.93654333789706 12.08734093131802 C -1.56115479232305 -6.47397222436556 6.88659378514830 C -0.29742172673096 -6.32356514633027 6.04499198369143 C 0.45556744228652 -5.04647268330890 6.43686241965459 C -0.48848445082444 -4.03580368067087 7.08966116186329 C -1.87477674649916 -4.04169345570972 6.44442963131531 H -0.70707941472908 -2.67974366844827 0.83406742708699 H -1.01186853021127 -0.99598944727213 1.16793064170077 H 0.02102436850272 -2.94267140980734 3.27270717294296 H -0.14241906828062 -1.19566936095085 3.43798617736372 H 1.59251074646034 -2.50019689255638 1.30133381480766 H 1.53049410307049 -0.79013985259251 1.73124485573764 H 2.35900031330434 -1.45409486043385 4.06954414700795 H 3.51938546055984 -1.71207561843576 2.73883749359940 H -3.94557416174342 -1.56238592214693 3.36789712690751 H -2.28095813527637 -1.22702948122132 3.92158246332582 H -2.09875423645836 0.53380721747112 2.15086816823615 H -3.44690324055262 0.83486336158001 3.23603425994522 H -4.08602662536099 1.14492812606996 0.83616944468346 H -5.03248285717221 -0.11596816110646 1.62503324725160 H -2.63253618609666 -0.52851026918449 -0.20833120130639 H -4.30696288833573 -0.91178892376849 -0.57300049300772 H -3.04514641320245 -2.92247414311314 0.05420905446056 H -4.38201188148867 -2.61831150793172 1.17909164134621 H -8.75078449131473 -5.25470625460479 4.60715336052405 H -7.70749325511631 -6.34002411400656 3.70942126198702 H -7.17533301617335 -4.99886462613828 6.37217366300949 H -5.82187907983642 -5.51484302047650 5.33608687531285 H -6.29529085585757 -7.26830745191835 6.93568006000821 H -6.81803926355067 -7.85288549903231 5.35443962579516 H -9.17929938528945 -7.32747539060176 5.93333535507594 H -8.64611056866900 -6.68148095278663 7.50851851230210 H -6.62248302069851 -3.08934573863780 5.22151601810025 H -8.30643335425684 -2.91008229916066 4.75536723905308 H -7.00756535311456 -0.83531355843637 4.24490496293781 H -5.98968759988610 -1.79144740863992 3.13331582439388 H -7.76691893391515 -0.61399058635796 1.88714417309044 H -8.99774643266723 -1.40130770731644 2.87443304908015 H -6.97077334690783 -2.80058421300044 1.08151810607856 H -8.69679361857545 -2.64129874377788 0.75142510361476 H -8.32618728275467 -4.86472670840055 1.70010362204250 H -9.21816884421909 -3.87924033000547 2.83391700887452 H -4.54995498716673 -4.77509046881688 7.21938028845927 H -4.12511582437589 -6.43257990543551 7.63321670746345 H -2.62352790843667 -5.66004712919205 9.41571230890593 H -2.93630853317695 -3.97706319012664 8.99685012479256 H -5.06420807764489 -5.97938910836745 9.87240002944372 H -5.32121443691147 -4.25695774326571 9.56871476011248 H -3.68476204934030 -3.73219687929848 11.42446823736917 H -5.13994437336983 -4.60984854011049 11.96932110019119 H -1.97128130061735 -7.47943105402653 6.80978666994173 H -1.29208132967243 -6.33697779268784 7.93237050672538 H -0.56648073342834 -6.27088565043001 4.98927409324975 H 0.34647080770062 -7.19540947534047 6.17556694453871 H 1.26117216098188 -5.28265403348738 7.13487498365023 H 0.91677574673084 -4.60976165310262 5.55095764015838 H -0.06217076260565 -3.03422726373916 7.00281530303012 H -0.58142583033181 -4.25150745404480 8.15469101398044 H -2.46392346960968 -3.28225292683552 6.95551156622830 H -1.76804175182226 -3.77075868341664 5.38447287891469 N -4.35629070990365 -2.50789787950814 5.49300555665822 H -5.03787356096772 -1.78996323270120 5.24342808738011 H -3.47001464573504 -2.01973349140957 5.62741824583316 H -4.63142874883785 -2.86323356933704 6.41078740628055 114 energy: -142.534978092091 gnorm: 0.002274186195 xtb: 6.5.1 (b24c23e) N -2.59087700524560 -3.63549092728899 2.68774191561676 C -1.82148528434687 -4.64321460136511 1.97242692487707 C -2.26751118192683 -6.05099744408535 2.35970216312134 N -3.69220659393873 -6.01544097081921 2.67812359765261 C -4.49394997946863 -5.88607364867003 1.46782237287541 C -5.88098006796715 -5.37565323929793 1.84556268099436 N -5.83972018040781 -4.49155375200680 3.00700391491613 Mo -4.03421106427498 -4.33003528706788 3.89119997455898 N -3.25298034278685 -5.63340557787607 5.19867160270230 C -3.44665980824590 -7.03363790753915 4.86353571257407 C -4.08960626818694 -7.16842646338172 3.47943704925067 H -4.08743882323423 -7.53757108070035 5.60231414089318 H -2.49215976081644 -7.57477306902081 4.85188639984406 H -5.17863920309882 -7.15632279335306 3.56756082277090 H -3.78644415136521 -8.11060962840864 3.00275632713647 H -6.28546056980982 -4.85766549272194 0.96722941740615 H -6.53986948941370 -6.23604935080829 2.03655132992966 H -4.00573542032738 -5.15665027992766 0.81891080767956 H -4.56522690438553 -6.84082138248481 0.92955076019030 H -0.75020566381090 -4.56093919504989 2.19264628259516 H -1.93301182683095 -4.51426075503028 0.88640018036811 H -1.72664999134516 -6.36415060872940 3.25262613412953 H -2.05582133659840 -6.76591046983226 1.55400534127143 C -2.45646723162281 -2.31094202187834 2.06474360572129 C -1.01031819009572 -1.98849305555982 1.62151598407507 C 0.04397486624611 -1.99747454248180 2.72998314299494 C 1.43810652183953 -1.79547873662119 2.13331765663728 C 2.54950142939285 -1.97996483994368 3.15173061631098 Cl 2.71058349584898 -3.70702031534230 3.62013143052617 C -2.94790630677977 -1.24843299435912 3.05813868524539 C -3.07248307917803 0.15532617417558 2.46719531325197 C -4.02966456242751 0.14856525487662 1.28039184017410 C -3.56998262090193 -0.86097475811092 0.23499413146453 C -3.40455142528072 -2.25456557733358 0.83801807534209 C -7.20631088852958 -4.23589492099186 3.48659194625508 C -7.71555448259962 -5.44274933314000 4.33149066898087 C -6.88581279144931 -5.69706269012383 5.58709567000355 C -7.02549072667967 -7.12040900789461 6.13361965189585 C -8.41445896041040 -7.37751179214836 6.69639527056383 Cl -8.50640472800329 -9.03446846054886 7.40080427068540 C -7.28547378757030 -2.97708283918259 4.36769202582058 C -6.98178533942991 -1.70317839033408 3.58157687582100 C -7.99384885964056 -1.51554832717087 2.45682490028807 C -7.95551454568067 -2.73698861067951 1.54716745669051 C -8.24310364047130 -3.99908528269263 2.35718798764925 C -2.61239128410384 -5.40900694721076 6.50571315746279 C -3.73640213634776 -5.41339137497407 7.57889484977591 C -3.35885742732267 -4.97768630308884 8.99395010521859 C -4.58434072809626 -4.99253351303012 9.90972208648287 C -4.23678396976613 -4.64911235784867 11.34843894093145 Cl -3.19099253469670 -5.91638322651113 12.09180716272587 C -1.56497302432359 -6.47951172265726 6.88574107035068 C -0.29992813636682 -6.33263683002647 6.04509137313708 C 0.45480176911381 -5.05561339436593 6.43421311906073 C -0.48749160283928 -4.04263530395451 7.08584161686663 C -1.87354889552999 -4.04709305284981 6.44016118699319 H -0.70475138190841 -2.68298137757895 0.83868771260809 H -1.01204208488028 -0.99884441995188 1.16831256536926 H 0.02366320884669 -2.94039476143636 3.27631165071300 H -0.14723170857175 -1.19400313076747 3.44129844534524 H 1.59594983986730 -2.49354010073113 1.30849109792787 H 1.52252847580770 -0.78279059907488 1.73180612417280 H 2.35534265795111 -1.42981816146271 4.07157963785435 H 3.51699168598738 -1.69090428104859 2.74242885249181 H -3.94679695614536 -1.56490989571463 3.36715790197038 H -2.28267579114190 -1.22932807477839 3.92258862680048 H -2.09890456140744 0.53267953169254 2.15428494327949 H -3.44919228149652 0.83204918757366 3.23741051345354 H -4.08277295555928 1.14425373442577 0.83587994029609 H -5.03188361287315 -0.11608306701083 1.62251271357449 H -2.62851189938586 -0.52968500614053 -0.20614677210203 H -4.30238449738695 -0.91207276398382 -0.57440423720690 H -3.04386906698466 -2.92383224857746 0.05437629957520 H -4.38147464827668 -2.61872750314197 1.17816165179689 H -8.75258450182726 -5.25183608325935 4.60630489168712 H -7.71112181093043 -6.33916323977495 3.70875601966370 H -7.17903120258180 -5.00022347491851 6.37248934564413 H -5.82466136187886 -5.51562954127920 5.33732787933345 H -6.30028196104733 -7.27094897232553 6.93425895768133 H -6.82028929166769 -7.85288527877653 5.35105361375346 H -9.18282966184071 -7.33145223157195 5.92780667484489 H -8.65241476096696 -6.68794919025829 7.50488279029963 H -6.61752177494035 -3.08987803332633 5.21894875769791 H -8.30300452232503 -2.90963081324821 4.75754581369686 H -7.00649359739925 -0.83529620866483 4.24528721526243 H -5.98818589150343 -1.78979839451192 3.13283573058789 H -7.76488833482838 -0.61306404342650 1.88675757900898 H -8.99639668360158 -1.39925635656395 2.87432610915957 H -6.97098716078357 -2.79989941699814 1.08052669631316 H -8.69722422885715 -2.63985957128808 0.75160259951296 H -8.32749593700540 -4.86334451028050 1.69972152035212 H -9.21798241949700 -3.87717338932179 2.83424943202160 H -4.54926526941933 -4.77336851549232 7.22081259291004 H -4.12717407238870 -6.43110526571415 7.63634476603149 H -2.61811994475093 -5.65665034101347 9.41395392985990 H -2.93267621897391 -3.97450326416379 8.99319463015635 H -5.05400273834414 -5.97730458448472 9.88253772145977 H -5.31789799401858 -4.25768099806630 9.56934579970559 H -3.67696242816525 -3.71727795608652 11.41734388222574 H -5.12868143403960 -4.59492441643209 11.97118037266700 H -1.97692673322102 -7.48426593159889 6.80895542575495 H -1.29615809183768 -6.34275743325453 7.93163667530264 H -0.56765294259169 -6.28279635745932 4.98887205574272 H 0.34233122027056 -7.20517689027189 6.17900602239503 H 1.26076501783529 -5.29139086295316 7.13195439500675 H 0.91576260072876 -4.62077238419484 5.54720005850366 H -0.05962031253942 -3.04189717975309 6.99764829299366 H -0.58108959822524 -4.25695655290256 8.15105402157573 H -2.46120033728708 -3.28518701409258 6.94921608365248 H -1.76565689067525 -3.77919657139674 5.37956891001858 N -4.35360520926227 -2.50917075076147 5.49222592059188 H -5.03123218844878 -1.78698336529942 5.24423770003860 H -3.46453059810703 -2.02589505278684 5.62620859042819 H -4.62995541390639 -2.86353360488953 6.41012112975971 114 energy: -142.535045907713 gnorm: 0.001692227829 xtb: 6.5.1 (b24c23e) N -2.59190676407963 -3.63869746033763 2.68880194531564 C -1.82349698164283 -4.64718272180314 1.97443827914838 C -2.27095630946146 -6.05421611923278 2.36396750247771 N -3.69611320570846 -6.01782249513078 2.67822699822268 C -4.49557998886739 -5.88659084530331 1.46694671783679 C -5.88359928058893 -5.37834617855640 1.84482492074394 N -5.84164396516851 -4.49450327074392 3.00632745340861 Mo -4.03686758555830 -4.33271061802927 3.89105978824523 N -3.26038105235714 -5.64017069614752 5.19931641501134 C -3.45564787547213 -7.03929497654339 4.86240811504456 C -4.09714785479628 -7.17076502099361 3.47727762833432 H -4.09771722306737 -7.54420400717243 5.59979739733135 H -2.50159752605955 -7.58175887306070 4.85056900900583 H -5.18601420464703 -7.15647887640948 3.56479757149954 H -3.79534902408974 -8.11271251031466 2.99935123044617 H -6.28941023237835 -4.86049741432285 0.96684148643400 H -6.54164883428083 -6.23965299676917 2.03610978264400 H -4.00796052157203 -5.15483673722952 0.82005703023873 H -4.56438261645605 -6.84050565041958 0.92669148301582 H -0.75184207369553 -4.56501680411770 2.19427947661403 H -1.93512549967345 -4.51969201309639 0.88788215681918 H -1.73202777529820 -6.36388723118825 3.25951330970729 H -2.05705207552995 -6.77192942956991 1.56118012345298 C -2.45655632347932 -2.31482298386359 2.06609757715311 C -1.00978497923302 -1.99175375019660 1.62585223794499 C 0.04149627981424 -1.99253585065783 2.73709338804724 C 1.43453313485556 -1.77794256578720 2.14235173701972 C 2.54571151233800 -1.93891628617811 3.16473208273582 Cl 2.72249530941979 -3.65742388178370 3.65761834713432 C -2.95032422516791 -1.25283926291777 3.05869680168290 C -3.07303303742109 0.15167367617532 2.46949721347047 C -4.02624080945863 0.14652175095711 1.27949802734097 C -3.56430905989879 -0.86300428787621 0.23497104035126 C -3.40204742222861 -2.25731431438351 0.83726990279087 C -7.20608971824403 -4.23551488137334 3.48602661660416 C -7.71983528486636 -5.44095712425944 4.33140581128464 C -6.89179841815700 -5.69980805739376 5.58720072139454 C -7.03468432671179 -7.12506380550819 6.12807791012341 C -8.42612811459428 -7.38503755686835 6.68365971078420 Cl -8.51873234533276 -9.04401478402832 7.38272573114541 C -7.28029753124893 -2.97673504447116 4.36744136197083 C -6.97850368779794 -1.70259672674529 3.58083695653716 C -7.99166152676729 -1.51341994229558 2.45718165565642 C -7.95792473958222 -2.73513919468302 1.54743502522687 C -8.24433466200887 -3.99695525507925 2.35824093451527 C -2.61519894638871 -5.41567898692197 6.50288232742736 C -3.73560047423497 -5.41108370163268 7.58018170380767 C -3.35019099198347 -4.97234923629553 8.99228433818368 C -4.56997515978000 -4.98576023612022 9.91546533077903 C -4.21656144549075 -4.62149213535992 11.34764515998469 Cl -3.16036407887460 -5.87340820242209 12.10190092310707 C -1.57247576928788 -6.49036147090633 6.88474822842211 C -0.30469298367831 -6.35221503012448 6.04607547630124 C 0.45403720338830 -5.07531643335178 6.42865908419940 C -0.48396352543328 -4.05684816752873 7.07769584336937 C -1.86939735311641 -4.05793058477198 6.43082299136988 H -0.69983157211605 -2.68881900006301 0.84707485235018 H -1.01249809665408 -1.00396541705684 1.16853961734888 H 0.02802828125424 -2.93557529410890 3.28350721495083 H -0.15769469213644 -1.19029567984284 3.44769583895043 H 1.60328247897340 -2.48107005551006 1.32388078730517 H 1.50558121096033 -0.76772027883021 1.73202898258822 H 2.34576793996097 -1.37690003719488 4.07668299786360 H 3.51136417959505 -1.64636606949458 2.75292374202819 H -3.95022968527770 -1.56963392524760 3.36377004153119 H -2.28753936502594 -1.23507679687474 3.92506433323531 H -2.09831789900806 0.52980146838490 2.16067773258898 H -3.45244581065866 0.82671805230639 3.23993407711444 H -4.07643830178756 1.14256599525920 0.83523332761720 H -5.03020574130112 -0.11672785025287 1.61808434905749 H -2.62073791460287 -0.53230840865420 -0.20236514472335 H -4.29369987638030 -0.91261648642763 -0.57722340432019 H -3.04046292868833 -2.92652754550361 0.05391046268767 H -4.38008446219115 -2.62082408236575 1.17521956568666 H -8.75593599525921 -5.24521191845045 4.60629044842864 H -7.71959796145105 -6.33700929028483 3.70799384877164 H -7.18503772191615 -5.00441406884106 6.37420030187398 H -5.82974952718006 -5.51927667842011 5.34019269121884 H -6.31306774785778 -7.27980649984993 6.93128213339943 H -6.82657214064166 -7.85405245836658 5.34302440453082 H -9.19127837958588 -7.33812199395635 5.91174721702803 H -8.66893926608941 -6.69803920603150 7.49291044293292 H -6.60736489287030 -3.08985755123697 5.21503850394787 H -8.29579804035843 -2.90858155793412 4.76263558812764 H -7.00226985368954 -0.83527997259142 4.24543583811459 H -5.98517119784759 -1.78843220778107 3.13105542136493 H -7.76066894780560 -0.61166805428293 1.88619210573615 H -8.99365870003879 -1.39357230678078 2.87582272432158 H -6.97537238485637 -2.79905171369777 1.07670563629981 H -8.70296607057098 -2.63732931978183 0.75510451459558 H -8.33058488700779 -4.86122987174019 1.70086521500950 H -9.21816336572306 -3.87426310101411 2.83734621804862 H -4.54701307497852 -4.76793758843848 7.22331457576435 H -4.13174810375025 -6.42673050740621 7.64137848108563 H -2.60650650465887 -5.64971456366448 9.40992698914571 H -2.92459814672064 -3.96881523006286 8.98629817122739 H -5.03112463253336 -5.97482498923858 9.90364732438746 H -5.31184728525189 -4.26161306143759 9.56984567443652 H -3.66126639471369 -3.68581898534032 11.40141930910412 H -5.10561042644873 -4.56348984051000 11.97428569892608 H -1.98897071133711 -7.49341975881185 6.80901791636886 H -1.30422901104140 -6.35320406147823 7.93077120901169 H -0.56924495661727 -6.30902606524469 4.98862645507492 H 0.33379507012744 -7.22635775728945 6.18773788179970 H 1.26109177279741 -5.31003878776744 7.12557998471514 H 0.91421144828932 -4.64499524305279 5.53883220508395 H -0.05222708010350 -3.05803506006918 6.98655371900565 H -0.57913066697760 -4.26784068001483 8.14341547292676 H -2.45359843901967 -3.29023502420072 6.93517229201754 H -1.75849805349655 -3.79695111949073 5.36882311691270 N -4.34821798112422 -2.51375972572524 5.48877034593416 H -5.01593819343690 -1.78132464646808 5.24393210509569 H -3.45259301632171 -2.04213906038729 5.62217114416889 H -4.62815930568538 -2.86538180027908 6.40694528130905 114 energy: -142.535099420045 gnorm: 0.002133685534 xtb: 6.5.1 (b24c23e) N -2.59339720988269 -3.64243540663952 2.68952126961446 C -1.82590194581822 -4.65184209532095 1.97599570016020 C -2.27465037801880 -6.05781239116967 2.36756653312498 N -3.70039476477191 -6.02025612885609 2.67838864809741 C -4.49837034605329 -5.88658541724470 1.46647455706922 C -5.88734799667192 -5.38167554423017 1.84542142606492 N -5.84530805696874 -4.49792887690512 3.00698525020868 Mo -4.04058455285564 -4.33624852665141 3.89178233501679 N -3.26819438300459 -5.64814742120259 5.19985387086365 C -3.46523962523974 -7.04626043314930 4.86102411353189 C -4.10459595223666 -7.17396295953003 3.47478475330221 H -4.10893398625067 -7.55209062983981 5.59699719802572 H -2.51164078066897 -7.59021124153596 4.84972223279320 H -5.19340752760009 -7.15810714206938 3.56099897963625 H -3.80361893862382 -8.11526952936294 2.99517226145113 H -6.29569031539182 -4.86429509232751 0.96818944004185 H -6.54385551591868 -6.24427852376766 2.03736499605557 H -4.01178292059057 -5.15153638281151 0.82236927903669 H -4.56444550429883 -6.83906112262090 0.92314325530810 H -0.75361474165141 -4.56989394107365 2.19511165127487 H -1.93758966030678 -4.52578416900560 0.88892808473067 H -1.73802499569015 -6.36415509851943 3.26580267053001 H -2.05867814335401 -6.77826949552770 1.56767595075185 C -2.45693500188744 -2.31948582668043 2.06701581537076 C -1.00927749250046 -1.99472269361280 1.63065583183592 C 0.03795440815821 -1.98626882888567 2.74533147025635 C 1.43019614779290 -1.75426881818759 2.15525118409824 C 2.53996710093286 -1.88248060568470 3.18429252780651 Cl 2.73534905212882 -3.58802634897273 3.71021094277946 C -2.95429894436187 -1.25779457503891 3.05806265193002 C -3.07259374789518 0.14746686513491 2.47057435371404 C -4.02090640016616 0.14444541543807 1.27666243757933 C -3.55680198607059 -0.86544303037035 0.23332541006012 C -3.39843159727259 -2.26056115873137 0.83475699458852 C -7.20729313169387 -4.23534555465731 3.48710442077504 C -7.72592025163521 -5.43960212586470 4.33221918410083 C -6.89998264898432 -5.70490898008484 5.58791641953214 C -7.04789675014565 -7.13249330035576 6.12110923141183 C -8.44426748189745 -7.39367270056758 6.66407596869903 Cl -8.54428491221241 -9.05426240247075 7.35810200823649 C -7.27601377862639 -2.97654088156819 4.36874099604233 C -6.97397538732058 -1.70331980004655 3.58078947957134 C -7.98840968798665 -1.51127139173995 2.45877357429964 C -7.96177453729116 -2.73326218779053 1.54893611656612 C -8.24716395172414 -3.99441422054370 2.36085355504919 C -2.61758371377208 -5.42421478032578 6.49944613692150 C -3.73390484970849 -5.40788095973261 7.58135963380532 C -3.33904063565443 -4.96542601971943 8.98962128148015 C -4.55095269111056 -4.97659611982987 9.92290451343556 C -4.18932526151468 -4.58347556946613 11.34582479987506 Cl -3.11695826820093 -5.81276860050900 12.11425783301793 C -1.58202361619709 -6.50543046867130 6.88414096656235 C -0.31094066842452 -6.38056800113086 6.04820387175227 C 0.45422554018973 -5.10428076994129 6.42110818060251 C -0.47677308949809 -4.07794100800473 7.06752887357356 C -1.86176242863666 -4.07227123981281 6.41993883142049 H -0.69429778831000 -2.69430738461036 0.85605645511608 H -1.01315129361587 -1.00899130458431 1.16878758474898 H 0.03300735678998 -2.93047538975981 3.29014441740305 H -0.17223032394772 -1.18726813088654 3.45673585562856 H 1.61494482158687 -2.46313961841996 1.34495376057586 H 1.48510926900895 -0.74753323205560 1.73427382952581 H 2.33008448111270 -1.30540306102471 4.08496318776870 H 3.50370349800556 -1.58563590927749 2.77049221197103 H -3.95628383106408 -1.57394238331995 3.35705470032003 H -2.29608449917902 -1.24269491440138 3.92816286577570 H -2.09601046569258 0.52516570468431 2.16669681580229 H -3.45458437951384 0.82188394641205 3.24040434801840 H -4.06782978413452 1.14075941627554 0.83246833780950 H -5.02679914743789 -0.11718263142643 1.61133472713123 H -2.61098672021427 -0.53582782044154 -0.20023732107628 H -4.28305659154142 -0.91292915591441 -0.58184992121328 H -3.03455768990285 -2.92944451918803 0.05205706278295 H -4.37801438109924 -2.62374488428867 1.16878820572858 H -8.76106079925786 -5.23860021502531 4.60711704259540 H -7.73050794064190 -6.33469044249075 3.70726170891807 H -7.19289416880807 -5.01179967124574 6.37735370360499 H -5.83692070192894 -5.52561068420493 5.34430861703392 H -6.33241466354187 -7.29273771595864 6.92884624330646 H -6.83484783215766 -7.85743323753074 5.33359902731066 H -9.20255126110483 -7.34453383856219 5.88528180965434 H -8.69424391331290 -6.70818132316817 7.47261094481875 H -6.59887972520006 -3.09045503586551 5.21313409974341 H -8.28948005847132 -2.90656410284927 4.76880689380542 H -6.99396999812989 -0.83579538761266 4.24528755456740 H -5.98154720755203 -1.79156527785392 3.12914958493363 H -7.75443680099729 -0.61065573583526 1.88671584313410 H -8.98945547793243 -1.38634190433113 2.87902792579434 H -6.98185625689729 -2.79931309219210 1.07251083065977 H -8.71107626530904 -2.63391684977474 0.76054114362973 H -8.33584965850930 -4.85902327435720 1.70406330011901 H -9.21969407016793 -3.87048175298940 2.84236372633389 H -4.54320402784341 -4.76109698510758 7.22541841762509 H -4.13693399730449 -6.42084921514743 7.64703761851777 H -2.59167780596339 -5.64084407215981 9.40426101962094 H -2.91373344894717 -3.96161070463130 8.97735549685067 H -5.00074336418567 -5.97117838828065 9.93193885236554 H -5.30422636849066 -4.26727163338035 9.57079271361246 H -3.64096559546066 -3.64219160682717 11.37822852868658 H -5.07401013409777 -4.52075276034832 11.97849543528451 H -2.00602849086371 -7.50564942985256 6.81090834088473 H -1.31405759237797 -6.36715090141512 7.93003851558373 H -0.57102402697095 -6.34670734310494 4.98917587750772 H 0.32191417691553 -7.25713155750679 6.20062330652481 H 1.26325759523868 -5.33791375366346 7.11618608093407 H 0.91271698417280 -4.68028967561964 5.52718439669374 H -0.03834664765464 -3.08223723109166 6.97329580393627 H -0.57347580284019 -4.28501470783920 8.13386062461938 H -2.44060579994431 -3.29708916448673 6.91914584270093 H -1.74761784739176 -3.81885812398101 5.35645300700053 N -4.34128252431452 -2.51957167669542 5.48537450728986 H -4.99864300443207 -1.77745086600550 5.24228516031502 H -3.43953791602960 -2.05966041629148 5.61835690075981 H -4.62566618701784 -2.86758471475066 6.40383247544007 114 energy: -142.535126469303 gnorm: 0.001126589889 xtb: 6.5.1 (b24c23e) N -2.59281050669587 -3.64185387171911 2.68926038327012 C -1.82528520915610 -4.65150709001357 1.97577013611545 C -2.27444703396915 -6.05751005138430 2.36604094552352 N -3.70024628055098 -6.02047041934131 2.67813584182454 C -4.49924488456972 -5.88631522856313 1.46667108416076 C -5.88770328041320 -5.38077009881136 1.84616779284143 N -5.84500658612529 -4.49732018802641 3.00805432077133 Mo -4.03920136477451 -4.33672232526976 3.89191775707798 N -3.26630562354200 -5.64771182581359 5.19943044945204 C -3.46382118500612 -7.04606678594865 4.86097211892596 C -4.10324600524108 -7.17464024650332 3.47493387282002 H -4.10780391507407 -7.55091365836353 5.59720207959089 H -2.51060144044491 -7.59035396036854 4.85025185588839 H -5.19217987060942 -7.15945012173604 3.56095491523838 H -3.80177597258588 -8.11600398510313 2.99567709521472 H -6.29594939573171 -4.86307740312201 0.96908245728966 H -6.54442115671051 -6.24312070867782 2.03806308778482 H -4.01224752839126 -5.15140529990198 0.82276251734139 H -4.56644508374076 -6.83837629041230 0.92285919500209 H -0.75319585736066 -4.56994453725566 2.19557993048626 H -1.93620401639466 -4.52463628868860 0.88892852680946 H -1.73785063892809 -6.36559532509608 3.26351751426993 H -2.05892347456029 -6.77674408308043 1.56512295490599 C -2.45668523115062 -2.31874281471988 2.06656342098040 C -1.00893475462951 -1.99414348345897 1.63007183650747 C 0.03815771148690 -1.98673330384720 2.74485853044499 C 1.43059532718581 -1.75487380531520 2.15565237434132 C 2.53863165330283 -1.88231168776037 3.18616236863825 Cl 2.73549920215519 -3.58656367354989 3.71485565093635 C -2.95441421645825 -1.25694240912420 3.05739665154341 C -3.07207038858035 0.14797018737753 2.46910261535659 C -4.02112137841208 0.14436992532149 1.27586932318114 C -3.55756653859350 -0.86567595516692 0.23249911311942 C -3.39820025923447 -2.26046081553096 0.83427872427239 C -7.20779507415941 -4.23529602563665 3.48810131147927 C -7.72571534189302 -5.43992311999551 4.33252785332713 C -6.89928003445015 -5.70580567299651 5.58766010675614 C -7.04800360999518 -7.13323275566211 6.12100922077240 C -8.44547718502037 -7.39229682440990 6.66230379457286 Cl -8.54964387780710 -9.05207597744320 7.35853318317626 C -7.27743182932769 -2.97646446470100 4.36962587206083 C -6.97391590192476 -1.70397242956562 3.58119415818888 C -7.98873402335380 -1.51140937617797 2.45984625727216 C -7.96236590902617 -2.73325876963700 1.55000962656192 C -8.24766894757144 -3.99448666908877 2.36169093155499 C -2.61622053245128 -5.42411202192106 6.49983458730803 C -3.73321699042160 -5.40798092335544 7.58097969332131 C -3.33944199939608 -4.96486021801807 8.98924568183831 C -4.55150077977880 -4.97618744637530 9.92223586728186 C -4.18995686023321 -4.58281331849457 11.34464278394961 Cl -3.11632305679536 -5.81079152466541 12.11269567324278 C -1.58102205624224 -6.50550017887443 6.88478720541013 C -0.31072984248321 -6.38175928520256 6.04817152059061 C 0.45535667249340 -5.10608795273074 6.42059758611972 C -0.47459299198805 -4.07933997087491 7.06770145574041 C -1.86002061564344 -4.07231066613933 6.42118087816520 H -0.69448798770337 -2.69350171101408 0.85498759573406 H -1.01277735080200 -1.00825391261902 1.16856821112554 H 0.03268675431572 -2.93131498926784 3.28905347925662 H -0.17195505821014 -1.18825198174383 3.45678809164519 H 1.61631645724286 -2.46410330434363 1.34617597037365 H 1.48645609823492 -0.74826623661498 1.73415217657856 H 2.32676371124805 -1.30448384256471 4.08525685922903 H 3.50242304805922 -1.58474933273320 2.77316590451295 H -3.95660144741795 -1.57261214177307 3.35628594932922 H -2.29672602603837 -1.24167647251519 3.92788290783128 H -2.09557679553695 0.52485970485236 2.16437768788759 H -3.45334914538471 0.82340180478241 3.23834724955538 H -4.06883121985252 1.14045212075038 0.83145197289070 H -5.02648357584089 -0.11763495438645 1.61139433068188 H -2.61253486631327 -0.53588771363330 -0.20243050052149 H -4.28479773845557 -0.91375369923414 -0.58172442616036 H -3.03381289881465 -2.92916049380063 0.05174126150048 H -4.37756095411673 -2.62409960470778 1.16816895937872 H -8.76088263105500 -5.23990006973636 4.60799903216819 H -7.72999257288698 -6.33458226178557 3.70708013119949 H -7.19158210581365 -5.01300330804024 6.37743071030730 H -5.83640043661843 -5.52691190063733 5.34337349217923 H -6.33342782509797 -7.29328671067948 6.92956714050020 H -6.83435187123316 -7.85879679032238 5.33420889034987 H -9.20228794229607 -7.34268282755161 5.88208842546342 H -8.69589303466891 -6.70543137820520 7.46967754673450 H -6.60200355108076 -3.09076587734208 5.21527743234695 H -8.29144818646653 -2.90573902175947 4.76795402794844 H -6.99243997159081 -0.83590950803136 4.24488764038987 H -5.98215497447616 -1.79414294925805 3.12888564968919 H -7.75517476590714 -0.61078724072213 1.88801367733580 H -8.98939775419795 -1.38688723124472 2.88052946067621 H -6.98266716585439 -2.79949644034069 1.07323227386498 H -8.71173485362793 -2.63354095879493 0.76172784381740 H -8.33593677160849 -4.85902486298906 1.70482862195046 H -9.22044510990078 -3.87080351844383 2.84272080571702 H -4.54246451769914 -4.76199155571851 7.22409072028343 H -4.13553789677800 -6.42109569663525 7.64704597626417 H -2.59192008699039 -5.63974511727673 9.40434028986950 H -2.91453616281213 -3.96087602363321 8.97697285389465 H -5.00112455800540 -5.97053016934610 9.93136329276963 H -5.30485520800797 -4.26712095154308 9.57064233707480 H -3.64253217520136 -3.64143964133030 11.37664978868324 H -5.07428092915447 -4.52064984368453 11.97762637217278 H -2.00577272593089 -7.50532049829799 6.81228122754273 H -1.31237857413310 -6.36702222999698 7.93039658187345 H -0.57118483958464 -6.34784422493486 4.98938196465739 H 0.32176891962136 -7.25847935994206 6.20039849054563 H 1.26454290811466 -5.34028846348092 7.11523274220372 H 0.91366935076970 -4.68232365023140 5.52662058586828 H -0.03522139873231 -3.08405028995477 6.97363561578967 H -0.57052569693995 -4.28665048466979 8.13404464699481 H -2.43808081099353 -3.29757170726223 6.92178577992470 H -1.74701806079005 -3.81730067849108 5.35795806953419 N -4.34241584627780 -2.51971533681435 5.48735796062977 H -5.00320383536342 -1.78139972911307 5.24142850897830 H -3.44278528708722 -2.05577491485795 5.62019359586205 H -4.62603107721204 -2.86720659544101 6.40606942447269 114 energy: -142.535158760129 gnorm: 0.002080451242 xtb: 6.5.1 (b24c23e) N -2.59213793458834 -3.64070541243593 2.68867512045529 C -1.82310054200130 -4.64995734224131 1.97480379804580 C -2.27283300650198 -6.05669171539373 2.35997813445892 N -3.69841861986204 -6.01970386988353 2.67760510590578 C -4.50104815646262 -5.88427393637178 1.46784649620946 C -5.88804402020883 -5.37721400452034 1.84958148984622 N -5.84472701446613 -4.49438053596594 3.01215999322762 Mo -4.03636082072914 -4.33675649852480 3.89447960047154 N -3.25865408017023 -5.64555414787860 5.19758027541757 C -3.45769493058739 -7.04495200744685 4.86098878369791 C -4.09721267710517 -7.17569559904264 3.47527936075706 H -4.10268612098210 -7.54639967015885 5.59832923033739 H -2.50544365051114 -7.59020888241576 4.85222831500553 H -5.18653445600349 -7.16384998353394 3.56043040658752 H -3.79306928373411 -8.11647867512479 2.99651198131820 H -6.29631774131838 -4.85864132954745 0.97305172132721 H -6.54529400175641 -6.23892365726083 2.04138751961549 H -4.01306918013216 -5.14997042205875 0.82399030424938 H -4.57179663792958 -6.83545262644888 0.92321112279092 H -0.75165652875844 -4.56937933891295 2.19753498538946 H -1.93134697421099 -4.51993442474770 0.88851701854077 H -1.73513984859319 -6.37157231860350 3.25417788517967 H -2.06084710892520 -6.77135927533794 1.55435180758997 C -2.45673530869538 -2.31717843861441 2.06507697653531 C -1.00869226439292 -1.99260935055337 1.62819388546121 C 0.03798922898097 -1.98865125347229 2.74320275740394 C 1.43205848385773 -1.75824188133669 2.15837970724545 C 2.53434123213404 -1.87912797452442 3.19523922361246 Cl 2.73446464984333 -3.57915036659667 3.73295475013478 C -2.95479919697191 -1.25443896999492 3.05502445765258 C -3.07049403255677 0.14924743461989 2.46341257881659 C -4.02255321520164 0.14367022816923 1.27267705115195 C -3.56102629027260 -0.86717570577061 0.22920441757475 C -3.39784520802103 -2.26091327230962 0.83234015189707 C -7.21011703569847 -4.23519450898340 3.49232844047334 C -7.72464824621950 -5.44155755485894 4.33422340092848 C -6.89584506940495 -5.70963377885372 5.58717479132941 C -7.04963254218272 -7.13621605083691 6.12144494054502 C -8.45190542261474 -7.38633283526703 6.65458226430015 Cl -8.57249097788098 -9.04244866641660 7.35942375077474 C -7.28326941158015 -2.97647702759281 4.37377379435986 C -6.97345758139727 -1.70649708298398 3.58396797680774 C -7.99012465674534 -1.51210593595513 2.46488540731249 C -7.96541891399467 -2.73314574908966 1.55417423852551 C -8.24952816442542 -3.99505197265230 2.36499987420854 C -2.61076274935780 -5.42336542312033 6.50089320091737 C -3.73070454313490 -5.40820037209142 7.57873896551058 C -3.34074335914766 -4.96207718072816 8.98694615677265 C -4.55365478057513 -4.97443887185802 9.91868609466165 C -4.19246783531445 -4.57963546707681 11.33998956366269 Cl -3.11361864435988 -5.80220425033057 12.10761935382410 C -1.57802560687391 -6.50666044476113 6.88648970027377 C -0.30979525663515 -6.38746572981710 6.04759786780215 C 0.45996792641543 -5.11372108736680 6.41805333610834 C -0.46580365871177 -4.08452484075942 7.06741168102181 C -1.85327158960477 -4.07193711876237 6.42514833986328 H -0.69543199139743 -2.69085130640981 0.85148161517718 H -1.01189518976328 -1.00602573412549 1.16812870329750 H 0.03047779627002 -2.93437328551012 3.28545607884083 H -0.17217275438117 -1.19177307750493 3.45679892541219 H 1.62185672431172 -2.46972189132850 1.35229235219245 H 1.49022522098692 -0.75280623290249 1.73366165190034 H 2.31440900731902 -1.29826870242255 4.08935854610308 H 3.49927363661240 -1.57986062321025 2.78617279319772 H -3.95745806689659 -1.56849875705967 3.35457230195171 H -2.29826559735843 -1.23849690265744 3.92637982602343 H -2.09419119185226 0.52282745412609 2.15482511020784 H -3.44826253174901 0.82862328441943 3.23086007301765 H -4.07299313303213 1.13899704449151 0.82721488493764 H -5.02620606794040 -0.11957163482246 1.61150306755667 H -2.61863288534003 -0.53668361615401 -0.21061240061364 H -4.29182455195811 -0.91767246762858 -0.58170004897116 H -3.03121843514106 -2.92891237555839 0.05036592489296 H -4.37639311116682 -2.62659027040996 1.16567855885168 H -8.75970304179311 -5.24420566107137 4.61204516878360 H -7.72856270549800 -6.33477433647255 3.70686575054152 H -7.18464854208913 -5.01685387811336 6.37791808561409 H -5.83335108161524 -5.53356571220131 5.34016681349072 H -6.33964634707491 -7.29637953841002 6.93400915891505 H -6.83384915069012 -7.86432978202171 5.33752643192040 H -9.20240948354722 -7.33600767095017 5.86830272910632 H -8.70435657410527 -6.69377800040869 7.45672871881476 H -6.61501648020528 -3.09203320558545 5.22488318674574 H -8.29991222813771 -2.90346120117936 4.76474707759320 H -6.98555093094728 -0.83654135738565 4.24512122158043 H -5.98396525591397 -1.80443348884317 3.12892203001428 H -7.75811649546567 -0.61114966330071 1.89373167641202 H -8.98961228693141 -1.38884026134292 2.88762786546332 H -6.98660010325461 -2.79946281111663 1.07570478222048 H -8.71568122179327 -2.63242973439421 0.76679188046177 H -8.33639847288336 -4.85930136311036 1.70773052853263 H -9.22282463100719 -3.87303105639017 2.84531851235682 H -4.54016063703242 -4.76519250768310 7.21831029911640 H -4.13010703639384 -6.42219472857160 7.64624796141020 H -2.59242558339582 -5.63476240781814 9.40397348854976 H -2.91768439083054 -3.95727973727749 8.97452680959106 H -5.00224046094418 -5.96869663942676 9.92789144210340 H -5.30738976013771 -4.26637489579381 9.56737675006053 H -3.64917658378924 -3.63662605273696 11.37066716089942 H -5.07610815005398 -4.52035207103348 11.97386930995174 H -2.00608098466773 -7.50515367103263 6.81717679113149 H -1.30713230785965 -6.36676404387770 7.93122021858353 H -0.57193608077326 -6.35317626513215 4.98950712335380 H 0.32099696527022 -7.26539271250879 6.19899174567660 H 1.26999805682060 -5.34998070243839 7.11097963718607 H 0.91768167301434 -4.69117462024058 5.52350323511137 H -0.02264898485206 -3.09088306394111 6.97353070740378 H -0.55919998930163 -4.29221852103964 8.13397417052102 H -2.42875394091636 -3.29810967946422 6.93001807089999 H -1.74417207795228 -3.81168959743121 5.36280546274719 N -4.34438206336596 -2.51907003681161 5.49231980755638 H -5.01657204244024 -1.79296606202034 5.24007574859213 H -3.45201819132999 -2.04192871236511 5.62646996905334 H -4.62522089728916 -2.86796828003523 6.41091095403736 114 energy: -142.535169000901 gnorm: 0.001218403185 xtb: 6.5.1 (b24c23e) N -2.59148016479648 -3.64036419643121 2.68855591756014 C -1.82291593057642 -4.64978003478280 1.97477850236101 C -2.27284949293950 -6.05664952378677 2.35997277481464 N -3.69822763936777 -6.01975256674118 2.67747861863316 C -4.50066723422932 -5.88397036194424 1.46788406837764 C -5.88776827073042 -5.37710239235625 1.84973742095890 N -5.84443400722955 -4.49425889083016 3.01221001208625 Mo -4.03564394665845 -4.33657360577620 3.89357221547357 N -3.25867554780197 -5.64560626943872 5.19739904347743 C -3.45760678113794 -7.04487571719939 4.86062226659641 C -4.09714449858786 -7.17561260958868 3.47484981695215 H -4.10243102315564 -7.54660617094355 5.59800139180263 H -2.50516590398363 -7.58995139368898 4.85161293780839 H -5.18637494071235 -7.16419390337048 3.56015620159064 H -3.79247079399076 -8.11602671979111 2.99576249201756 H -6.29626971301197 -4.85854178152614 0.97328047837326 H -6.54481947383566 -6.23901477340797 2.04163362676223 H -4.01299576761459 -5.14956294131339 0.82389189432787 H -4.57105871514480 -6.83529910029636 0.92344445676029 H -0.75143925986929 -4.56910204433060 2.19745739594846 H -1.93125828515516 -4.51987803382458 0.88838526409205 H -1.73448950364177 -6.37166553548027 3.25381963941105 H -2.06157183011795 -6.77137288169410 1.55412317529404 C -2.45654298617628 -2.31711812251077 2.06477987955145 C -1.00849952761787 -1.99259129430874 1.62814252737423 C 0.03765486914233 -1.98844082325422 2.74367086464994 C 1.43190229461505 -1.75812516081027 2.15898182517028 C 2.53412749908028 -1.87801938040045 3.19639648036311 Cl 2.73420684898910 -3.57801812690540 3.73467713012736 C -2.95462943257775 -1.25441559793382 3.05469664919943 C -3.07084703759989 0.14925050763713 2.46314657972872 C -4.02303028172793 0.14343123982431 1.27247155611736 C -3.56136290964211 -0.86748723230916 0.22908356433273 C -3.39794630902262 -2.26122806158590 0.83224465485919 C -7.20946858735265 -4.23526974318132 3.49268251772301 C -7.72430981659241 -5.44158314743260 4.33464968118120 C -6.89553877081214 -5.71002218960160 5.58758859952866 C -7.05071006389953 -7.13639444243522 6.12201837420588 C -8.45340500115345 -7.38604234895855 6.65402016795555 Cl -8.57442501195716 -9.04172328765087 7.35917227592697 C -7.28267502883982 -2.97666911568760 4.37430348514037 C -6.97323025472732 -1.70654610907757 3.58461076959680 C -7.99020780889333 -1.51200139680566 2.46566046576711 C -7.96575076130731 -2.73307664065133 1.55482831381082 C -8.24924224869489 -3.99520217498985 2.36566744519951 C -2.61080092127397 -5.42335791885365 6.50048775502371 C -3.73060956676213 -5.40789215952286 7.57843323859119 C -3.34055329825834 -4.96156398655602 8.98657155950953 C -4.55360707598132 -4.97414978603569 9.91821011324868 C -4.19296462249205 -4.57893380215382 11.33987685606179 Cl -3.11359210941879 -5.80111457512772 12.10777650238097 C -1.57825704550170 -6.50670366141366 6.88649125425328 C -0.30979410579343 -6.38802271122264 6.04742703284005 C 0.46016899721352 -5.11422019942819 6.41763342892759 C -0.46541709210141 -4.08464564018223 7.06680762628993 C -1.85287820453401 -4.07219935422587 6.42439614900252 H -0.69483248790592 -2.69081334962056 0.85162506707318 H -1.01170892225995 -1.00602466550478 1.16805299564599 H 0.02988968686451 -2.93394093970243 3.28630197255800 H -0.17267755480366 -1.19120353309398 3.45686075609667 H 1.62221893532972 -2.47065557544097 1.35375738551012 H 1.48946926856543 -0.75323481121113 1.73306288701451 H 2.31389951725481 -1.29663033304238 4.09053836303091 H 3.49926756919758 -1.57876304177350 2.78777574603924 H -3.95711754831908 -1.56873503542122 3.35452357290608 H -2.29772827425619 -1.23833399700779 3.92576574776447 H -2.09456528235585 0.52294245524905 2.15434158373576 H -3.44846796008191 0.82842597492185 3.23084342715355 H -4.07344586277836 1.13877125544274 0.82690110763928 H -5.02679488163469 -0.11976790245765 1.61132248792527 H -2.61884184433835 -0.53693757180651 -0.21054523368493 H -4.29202061524621 -0.91818950132511 -0.58196790290868 H -3.03132639436127 -2.92921510967712 0.05020462355063 H -4.37642561426028 -2.62714519817148 1.16574189691891 H -8.75921504467209 -5.24362213097471 4.61265572182416 H -7.72878988762617 -6.33488508498008 3.70732034128607 H -7.18356734300697 -5.01654239830472 6.37812645023999 H -5.83282963772759 -5.53504590598054 5.34054761029627 H -6.34155607319188 -7.29704030635944 6.93521882526470 H -6.83473044326904 -7.86455454714580 5.33823118644187 H -9.20332331478746 -7.33631283920048 5.86721273042886 H -8.70635360297301 -6.69313580355575 7.45556252657545 H -6.61436512695821 -3.09176715725240 5.22550256686548 H -8.29944400716823 -2.90401680629386 4.76523230030335 H -6.98509340766865 -0.83672607183202 4.24599487111325 H -5.98366853042276 -1.80439464963304 3.12939361414148 H -7.75824053495769 -0.61093025164320 1.89438864540661 H -8.98973190634168 -1.38855504544145 2.88873621361319 H -6.98712549360263 -2.79905012429036 1.07586275011215 H -8.71653318878622 -2.63255202599042 0.76792138262234 H -8.33612439071068 -4.85937396198920 1.70823441624963 H -9.22245910999294 -3.87354282555638 2.84633586386947 H -4.54030201864252 -4.76488949379928 7.21807567730070 H -4.13006768327218 -6.42193471337523 7.64599596254072 H -2.59205814324048 -5.63409587753177 9.40360529445770 H -2.91771570702358 -3.95668781031646 8.97393638810397 H -5.00188003783803 -5.96878309628539 9.92748649676526 H -5.30753968229957 -4.26632053228008 9.56619608671327 H -3.65007274549090 -3.63533878546264 11.37061151901569 H -5.07694933020660 -4.52013143980422 11.97351583602468 H -2.00644077487444 -7.50524771223447 6.81756077766024 H -1.30738119289989 -6.36642258953141 7.93126506371458 H -0.57207568355631 -6.35382445912110 4.98925672426788 H 0.32075985675504 -7.26620752953883 6.19894638194842 H 1.27025723597739 -5.35039332955268 7.11058757117267 H 0.91783938805819 -4.69194593397584 5.52283837713102 H -0.02216189611403 -3.09108854437437 6.97246685037894 H -0.55898822878155 -4.29197237967842 8.13345671113388 H -2.42829793470600 -3.29793891411723 6.92886352762694 H -1.74347755799716 -3.81251437914793 5.36197480894149 N -4.34436573975813 -2.52024514251585 5.49134001440341 H -5.01491826438583 -1.79233881272450 5.24114574493395 H -3.45095999345439 -2.04493340636685 5.62465457759844 H -4.62453546096410 -2.86909840995260 6.41028617239832 114 energy: -142.535184992253 gnorm: 0.001626511851 xtb: 6.5.1 (b24c23e) N -2.59069354140890 -3.64042236041662 2.68811308270815 C -1.82191996527738 -4.64901616637068 1.97426620498093 C -2.27233924841896 -6.05652114318129 2.35862461288289 N -3.69679263616430 -6.01866169649829 2.67673359924144 C -4.49900002009551 -5.88247302241226 1.46775887292245 C -5.88671888825543 -5.37700664967591 1.85028414310860 N -5.84362268061224 -4.49465301422361 3.01278587569061 Mo -4.03486720817019 -4.33579822268187 3.89259127283845 N -3.25764055744417 -5.64593459760558 5.19631644729241 C -3.45638757608247 -7.04464532064284 4.85891771998372 C -4.09569832555883 -7.17461875617041 3.47267410745334 H -4.10085762781987 -7.54738072609127 5.59618010964228 H -2.50339628845662 -7.58926679302781 4.84934367789263 H -5.18462662521297 -7.16517488287601 3.55840534228582 H -3.78905268173326 -8.11373328764340 2.99239929166735 H -6.29618920289393 -4.85840943472846 0.97421596628283 H -6.54285037125437 -6.23979218065530 2.04232735493304 H -4.01285750219752 -5.14747532406509 0.82320831029196 H -4.56813483000543 -6.83422760495275 0.92367574420225 H -0.75046926900298 -4.56807133023377 2.19750577011884 H -1.92985848984989 -4.51916447068194 0.88748463528922 H -1.73146595238912 -6.37267715893732 3.25083227636626 H -2.06366160792739 -6.77090302154841 1.55143858774005 C -2.45640273492911 -2.31786986898630 2.06407797015343 C -1.00833127996429 -1.99263692871529 1.62840221132161 C 0.03592178676334 -1.98733860022732 2.74584698534477 C 1.43127528780686 -1.75816529071251 2.16259461355904 C 2.53231973191628 -1.87188432846907 3.20303516791982 Cl 2.73328628003502 -3.57078003938355 3.74574473049258 C -2.95450934408637 -1.25474102010966 3.05342300404034 C -3.07263382724118 0.14870755972927 2.46153266909338 C -4.02546240906609 0.14185250257374 1.27132580878414 C -3.56303745709300 -0.86928576351229 0.22841267233804 C -3.39829465571981 -2.26287914424045 0.83187328690593 C -7.20702760890561 -4.23589746554567 3.49462376578858 C -7.72265313448543 -5.44205679721945 4.33695603571895 C -6.89380773064113 -5.71254327396593 5.58947878400892 C -7.05616481555387 -7.13773458633506 6.12489321727293 C -8.46174702305115 -7.38414897402650 6.65037804919071 Cl -8.58724016231742 -9.03714746540723 7.35901553302441 C -7.28047623908331 -2.97771457430046 4.37690184308514 C -6.97208102867064 -1.70699888377331 3.58788232042960 C -7.99062279383580 -1.51158922878580 2.47007166213347 C -7.96783060225031 -2.73245494250175 1.55844785564495 C -8.24834128672798 -3.99563803627316 2.36906635818184 C -2.61005177385524 -5.42334569374975 6.49854413580461 C -3.72954759347275 -5.40633577153502 7.57673572522193 C -3.33967142049842 -4.95863078886389 8.98456732738645 C -4.55345868913139 -4.97241052763792 9.91542979024587 C -4.19578950273832 -4.57495612546085 11.33817808189101 Cl -3.11338539222368 -5.79404060394695 12.10782184395839 C -1.57887812428229 -6.50741304663966 6.88608616574408 C -0.30961597132696 -6.39120127070076 6.04658497401781 C 0.46176078607930 -5.11758057187862 6.41532297495243 C -0.46264232744305 -4.08605649851597 7.06350267683983 C -1.85015421680278 -4.07337379050856 6.42084325825392 H -0.69274624506579 -2.69073353470973 0.85271081956232 H -1.01135659743338 -1.00615395646697 1.16807225452642 H 0.02672699407204 -2.93171859129096 3.29032646610381 H -0.17495924123598 -1.18836641388700 3.45706520442172 H 1.62449512837147 -2.47587646102749 1.36209088421057 H 1.48690325583459 -0.75606357816490 1.73054056865095 H 2.30963245934461 -1.28786818624171 4.09619308622386 H 3.49823946513114 -1.57227736118688 2.79648175911081 H -3.95639426135562 -1.56982027483378 3.35439824977856 H -2.29629214841087 -1.23758271670887 3.92347253266590 H -2.09666645513715 0.52302735559223 2.15157616508055 H -3.44973184749426 0.82748674022581 3.22979988437533 H -4.07616893239452 1.13709823861565 0.82516626348397 H -5.02944952996117 -0.12133522341378 1.61045483754698 H -2.62023148532689 -0.53826585878376 -0.21063525626752 H -4.29322939071925 -0.92092844509799 -0.58307862162683 H -3.03162366103416 -2.93067214434951 0.04951353159334 H -4.37641844224670 -2.62979592411456 1.16602539604166 H -8.75678823805081 -5.24165565148315 4.61612346135096 H -7.72966820843237 -6.33545349306959 3.70953104091803 H -7.17777601276812 -5.01596835584099 6.37913387686983 H -5.83034772827533 -5.54295204443966 5.34183230619107 H -6.35160231366522 -7.30032178974840 6.94172653013064 H -6.83857160789980 -7.86661200663507 5.34230972552496 H -9.20786906139314 -7.33679371400614 5.85996299171253 H -8.71781598427203 -6.68849115721696 7.44816161707422 H -6.61234453105912 -3.09141921844301 5.22852009391139 H -8.29763976953387 -2.90629930830598 4.76764570677423 H -6.98255483055045 -0.83772222297844 4.25012608064830 H -5.98262524449296 -1.80470301699892 3.13147950263819 H -7.75899723939751 -0.61009792816626 1.89852887701658 H -8.98990754744939 -1.38738127012098 2.89484608208084 H -6.99036321101359 -2.79706212176047 1.07681293558852 H -8.72118012770945 -2.63239614608614 0.77396155808422 H -8.33518756444716 -4.85933342006931 1.71083253608533 H -9.22111885831050 -3.87569542590599 2.85128542391775 H -4.54012426582597 -4.76376598661985 7.21628266053939 H -4.12927516962896 -6.42044831413440 7.64479884124052 H -2.59030339321173 -5.63002808058247 9.40204043626152 H -2.91816278015157 -3.95324949994562 8.97100960821783 H -4.99986649934605 -5.96852321596021 9.92539695500188 H -5.30858682044565 -4.26628449732433 9.56072839730002 H -3.65557701355323 -3.62882161836905 11.36922382934375 H -5.08117325920512 -4.51882899118670 11.97059365337671 H -2.00798893076445 -7.50590564537664 6.81875923047737 H -1.30784023537120 -6.36549195819683 7.93082240189776 H -0.57239030336047 -6.35755127068113 4.98823136908842 H 0.31961443559870 -7.27046187703463 6.19879933193471 H 1.27206019741019 -5.35360603806441 7.10822773844684 H 0.91928969935065 -4.69671424850188 5.51954182872806 H -0.01857442532728 -3.09308175443972 6.96705059921228 H -0.55663567946697 -4.29152456690085 8.13052879686464 H -2.42473309345804 -3.29714573180460 6.92386665125602 H -1.73959826191134 -3.81602578321688 5.35803001468446 N -4.34008968341033 -2.52359608626346 5.48734441417743 H -5.00668065118143 -1.79055393979853 5.24376160375960 H -3.44394682826863 -2.05317555214831 5.61978835546378 H -4.61907665558947 -2.87440371143248 6.40638040613623 114 energy: -142.535194647580 gnorm: 0.001043186621 xtb: 6.5.1 (b24c23e) N -2.58997832944735 -3.64009950909693 2.68765316992400 C -1.82122969850745 -4.64879266024889 1.97385325673518 C -2.27198707877521 -6.05645446168151 2.35715357648546 N -3.69637190992727 -6.01893168371791 2.67605342343758 C -4.49931382846407 -5.88220309029945 1.46749869512188 C -5.88678786770156 -5.37673298623111 1.85093381530653 N -5.84305567264963 -4.49482830479496 3.01382180883398 Mo -4.03347433150701 -4.33644941597925 3.89210862620956 N -3.25637730726676 -5.64625798281228 5.19565596104583 C -3.45521396939126 -7.04502601476103 4.85838911742649 C -4.09446680851298 -7.17525411603219 3.47209067833348 H -4.10001969424924 -7.54743599115951 5.59554423831577 H -2.50242047288549 -7.58988170303700 4.84929451912522 H -5.18347440253664 -7.16632393874455 3.55764738545319 H -3.78751124818536 -8.11433264323776 2.99187711633960 H -6.29653674141890 -4.85776788094863 0.97522935737908 H -6.54292742493578 -6.23949853165101 2.04284740169042 H -4.01323989527499 -5.14689622595069 0.82324792668771 H -4.56888581281038 -6.83352611350101 0.92271107216864 H -0.74993069113750 -4.56816327440246 2.19773133365971 H -1.92843008503662 -4.51829779385602 0.88717883658444 H -1.73108631675556 -6.37385243170305 3.24882684241037 H -2.06353310402616 -6.76997459189390 1.54921270025260 C -2.45633476528018 -2.31745813629018 2.06356531469719 C -1.00815752987006 -1.99200094226467 1.62835049340486 C 0.03546740039972 -1.98658307377760 2.74641075007089 C 1.43143319785078 -1.75868206612072 2.16445757031745 C 2.53084426896668 -1.86874248662631 3.20672825207070 Cl 2.73361825981890 -3.56608463283381 3.75325089422709 C -2.95498322878926 -1.25430487588196 3.05268205254733 C -3.07339237571028 0.14882864099044 2.46018409261165 C -4.02648305163664 0.14113397423749 1.27025150865536 C -3.56375988197451 -0.86998499445090 0.22750224679748 C -3.39816537995783 -2.26327123444725 0.83128178531430 C -7.20640347408688 -4.23606026479329 3.49609927152610 C -7.72200709244481 -5.44250176739736 4.33794059716698 C -6.89316451043087 -5.71414466639054 5.59013653546509 C -7.05828492731982 -7.13884490819491 6.12595943115403 C -8.46583570347235 -7.38268328706007 6.64783155716862 Cl -8.59578105592998 -9.03401323267940 7.35984700439483 C -7.27943845004896 -2.97799392353708 4.37861362581404 C -6.97120218798116 -1.70737559802002 3.58941900579685 C -7.99068332044128 -1.51162028784525 2.47268444697120 C -7.96875693398682 -2.73208894813577 1.56062324862463 C -8.24823314129184 -3.99564764591796 2.37090654992172 C -2.60883615169884 -5.42353747353746 6.49795259235546 C -3.72869433662718 -5.40574125451542 7.57580762784914 C -3.33956135648882 -4.95700520243794 8.98350810984798 C -4.55367719729753 -4.97133502528955 9.91383477848817 C -4.19710292874972 -4.57269611173974 11.33623861286359 Cl -3.11311717316006 -5.78941924052542 12.10715299038923 C -1.57839957428311 -6.50814809845787 6.88587688261596 C -0.30935171908511 -6.39329570784472 6.04621055763367 C 0.46305373179252 -5.12020025603093 6.41421670920427 C -0.46034210605684 -4.08770731467367 7.06218551291883 C -1.84807031883010 -4.07398795146288 6.42006955531014 H -0.69214580503757 -2.69014439053256 0.85284538903686 H -1.01125878817112 -1.00558186002796 1.16791598325940 H 0.02531172541152 -2.93066069410142 3.29140123923424 H -0.17550424831242 -1.18713976386514 3.45704265243719 H 1.62595382389351 -2.47821914721979 1.36606028133841 H 1.48750213128838 -0.75764876511356 1.72995559083822 H 2.30584304786291 -1.28344531996879 4.09815024689142 H 3.49685970026409 -1.56853428023258 2.80089359973456 H -3.95685701271425 -1.56943919037059 3.35351610275298 H -2.29706816364281 -1.23655289551391 3.92293352467381 H -2.09766045600945 0.52323340521280 2.14983165234646 H -3.45051547614244 0.82792884503562 3.22814795637280 H -4.07800082634950 1.13617742624448 0.82384156611258 H -5.03011104880586 -0.12261348502354 1.60974797110364 H -2.62131940601218 -0.53855264554453 -0.21192233336696 H -4.29417319326231 -0.92230460316485 -0.58371674152759 H -3.03112933363611 -2.93102606628242 0.04910693210721 H -4.37603343103796 -2.63061246717879 1.16558741729718 H -8.75598894065355 -5.24209303721579 4.61759635846062 H -7.72936330471769 -6.33546640002212 3.70997268264622 H -7.17559923265565 -5.01705571791424 6.37979175385446 H -5.82958551547368 -5.54667152954005 5.34214546515406 H -6.35597674147851 -7.30159798042791 6.94471922197602 H -6.83945323900415 -7.86863544782017 5.34451497113846 H -9.20948653630179 -7.33589977260522 5.85495255439350 H -8.72367980713997 -6.68493018032961 7.44337580295440 H -6.61131034844980 -3.09193206591259 5.23023836810141 H -8.29654607035247 -2.90647666524765 4.76936216299937 H -6.98075022817960 -0.83808427345922 4.25161270854212 H -5.98238329405621 -1.80553112408113 3.13194037218588 H -7.75957722962649 -0.61006602857167 1.90127352714827 H -8.98947473393871 -1.38755931222122 2.89828258047106 H -6.99193204362242 -2.79647773198943 1.07772017800837 H -8.72303441032189 -2.63174157791178 0.77706288143446 H -8.33496375963732 -4.85905320985098 1.71231564166161 H -9.22087341689896 -3.87632167294984 2.85346714355720 H -4.53917050778992 -4.76363703100665 7.21457527469781 H -4.12832256719807 -6.41981771400947 7.64446879142785 H -2.58985116684596 -5.62759193700932 9.40158457222206 H -2.91873730043975 -3.95132034419587 8.96971943852438 H -4.99907407396851 -5.96769970351755 9.92423916301632 H -5.30933311203326 -4.26626702804000 9.55869878933965 H -3.65864575285964 -3.62586256412562 11.36711842511773 H -5.08275899976520 -4.51771676877927 11.96818472712365 H -2.00833004209053 -7.50625459663478 6.81902556791832 H -1.30708655134508 -6.36592069038617 7.93042851655756 H -0.57218065295651 -6.35993678235563 4.98795914646273 H 0.31924323103572 -7.27285196094826 6.19876390218175 H 1.27335534529988 -5.35655435360729 7.10694756115157 H 0.92068219767678 -4.69997759525859 5.51827850165897 H -0.01544613860937 -3.09514437574685 6.96526315851324 H -0.55403582530399 -4.29261590350078 8.12931781349091 H -2.42170527665848 -3.29738655061378 6.92343818398758 H -1.73779408706398 -3.81657333493616 5.35723552931484 N -4.33904281075706 -2.52470984355538 5.48750463333959 H -5.00674934101495 -1.79255651873241 5.24320091704792 H -3.44314933345025 -2.05336614887028 5.61903838782565 H -4.61721091536348 -2.87503928880727 6.40687057060178 114 energy: -142.535210483202 gnorm: 0.000687321791 xtb: 6.5.1 (b24c23e) N -2.58944953270522 -3.64051593210039 2.68693359335303 C -1.81955875915717 -4.64856990837016 1.97292867081388 C -2.27077014478524 -6.05654017153487 2.35401218925697 N -3.69519747794707 -6.01913330712236 2.67431381901521 C -4.49964962104606 -5.88172120521869 1.46643180546616 C -5.88681508860320 -5.37689816524769 1.85176160553026 N -5.84183216431450 -4.49630444043420 3.01576951749973 Mo -4.03205998454322 -4.33768590914278 3.89266070142576 N -3.25373735073846 -5.64788058044937 5.19357512593916 C -3.45324600602788 -7.04665201402333 4.85645338412546 C -4.09222753841820 -7.17657679263978 3.47001346556057 H -4.09885620315113 -7.54854420188553 5.59326432201483 H -2.50106274881905 -7.59232032776319 4.84782870846355 H -5.18141288081983 -7.16808275192301 3.55528099029004 H -3.78520754147592 -8.11569299398769 2.98976766016636 H -6.29739952379221 -4.85694356173667 0.97706408724222 H -6.54276617082242 -6.23978729688892 2.04334425732195 H -4.01387050485257 -5.14544411370732 0.82304338257748 H -4.56992626388760 -6.83203398264042 0.91997305633924 H -0.74853131373898 -4.56850269655866 2.19831737667838 H -1.92524401860045 -4.51682335264060 0.88643991495481 H -1.73040327399368 -6.37598711185965 3.24513642046322 H -2.06211502310210 -6.76843103979138 1.54480802634769 C -2.45633347266165 -2.31747536154396 2.06281805991860 C -1.00797920375682 -1.99061608330908 1.62882843713679 C 0.03393741179947 -1.98380810937657 2.74855574755532 C 1.43129059867145 -1.75905885057225 2.16928927731388 C 2.52702229474785 -1.85947758941604 3.21577425083784 Cl 2.73554025494772 -3.55243921351401 3.77336149598858 C -2.95681727573374 -1.25417599190017 3.05100389267697 C -3.07634481600595 0.14846211535327 2.45744767907997 C -4.02930531491318 0.13894050134419 1.26753234403845 C -3.56472373594768 -0.87179673924840 0.22535197985739 C -3.39751963116453 -2.26438820042199 0.82999817169875 C -7.20479581610258 -4.23694496412636 3.49925794171134 C -7.72063582587204 -5.44376314704649 4.34028156821180 C -6.89221784617104 -5.71799741003287 5.59200873193550 C -7.06453265003235 -7.14138323574708 6.12911847623470 C -8.47677003263780 -7.37948131090349 6.64170995129938 Cl -8.61723041677437 -9.02633801638568 7.36256478382730 C -7.27584552689105 -2.97945761706342 4.38273918946773 C -6.96876145312486 -1.70839573377914 3.59370693892286 C -7.99060134408834 -1.51142914192778 2.47968295712376 C -7.97078020220948 -2.73075326439801 1.56628703246755 C -8.24812079225733 -3.99524108697036 2.37556580823055 C -2.60587968212447 -5.42482226820635 6.49581814180549 C -3.72634880356526 -5.40437728655414 7.57314446008812 C -3.33881540141043 -4.95289897271952 8.98040132799253 C -4.55369567979081 -4.96854850624436 9.90958775521193 C -4.20048536921200 -4.56585675931946 11.33110024168067 Cl -3.11262171841711 -5.77634896770336 12.10600382996018 C -1.57721020556350 -6.51056446431557 6.88520392319741 C -0.30843199009040 -6.39899379430516 6.04535743139175 C 0.46628238981233 -5.12699637440005 6.41155851865808 C -0.45506037131175 -4.09217841809727 7.05843367403959 C -1.84295698518314 -4.07642221197190 6.41690893679496 H -0.69037567568832 -2.68908205734165 0.85421101452778 H -1.01140417592877 -1.00453190692894 1.16766042260685 H 0.02128839957949 -2.92664326726756 3.29575291468007 H -0.17737930371614 -1.18242921489140 3.45684878197746 H 1.62895734815445 -2.48401584351283 1.37692220728753 H 1.48827576390120 -0.76106699465606 1.72757270508906 H 2.29644301658210 -1.27033212789596 4.10247776034785 H 3.49303950185305 -1.55765762746106 2.81123511544849 H -3.95857478151898 -1.56988069301099 3.35134221624142 H -2.29970303933068 -1.23479635805820 3.92177218471142 H -2.10117977296202 0.52389293576463 2.14707703833528 H -3.45458926677826 0.82780368204340 3.22466521943865 H -4.08268722034576 1.13362008565602 0.82075386252141 H -5.03226460962680 -0.12652986600324 1.60712485175851 H -2.62277936814478 -0.53917932583113 -0.21401387162868 H -4.29489625074423 -0.92547068567969 -0.58592966638532 H -3.02961808451394 -2.93216846810379 0.04836660167685 H -4.37504598998842 -2.63236635345214 1.16434237811404 H -8.75434149825896 -5.24311285162028 4.62058034351360 H -7.72859457634913 -6.33578538319545 3.71116663424215 H -7.17125130465609 -5.01944797207949 6.38135041871036 H -5.82829851281128 -5.55574802743456 5.34355243621209 H -6.36810090198759 -7.30426506103468 6.95287870598867 H -6.84238125546149 -7.87362927325834 5.35081290706909 H -9.21404718695471 -7.33508671909112 5.84259225996751 H -8.73948469402074 -6.67631629106393 7.43119753812916 H -6.60593647444554 -3.09502518256626 5.23263970277645 H -8.29185859563697 -2.90761669067350 4.77585316795218 H -6.97674401344339 -0.83953825567598 4.25641608874708 H -5.98137905817787 -1.80630357392545 3.13365154254047 H -7.76070138427504 -0.60949472795862 1.90882429841689 H -8.98820141169253 -1.38793031178803 2.90743936517868 H -6.99550669788210 -2.79468578560222 1.08026710987816 H -8.72732920673007 -2.62943128980827 0.78502664627315 H -8.33501575494627 -4.85792934615170 1.71618683907314 H -9.22010883032871 -3.87710712817132 2.85953066547219 H -4.53620778139854 -4.76305213200092 7.20987228856675 H -4.12624819881252 -6.41813979318279 7.64357292679608 H -2.58803197315073 -5.62125399375210 9.39998381508666 H -2.91990511908563 -3.94637387211630 8.96573079682858 H -4.99610644756741 -5.96584880769470 9.92146648503094 H -5.31094383033630 -4.26661579043152 9.55268950739400 H -3.66627449534926 -3.61721971275202 11.36106940004047 H -5.08708674722894 -4.51343146478839 11.96164732231898 H -2.00902737326817 -7.50775661985015 6.81927483477763 H -1.30576856346067 -6.36772401786059 7.92949528062589 H -0.57096771780323 -6.36672408066491 4.98716251228078 H 0.31870391728070 -7.27917870110333 6.19922058000582 H 1.27623837794362 -5.36396678536640 7.10435969497729 H 0.92456750031046 -4.70856939781812 5.51528878183059 H -0.00835571571739 -3.10053102868960 6.96025821094177 H -0.54862914852155 -4.29546010822033 8.12583814220630 H -2.41463509158391 -3.29876562118956 6.92041245128173 H -1.73290579286968 -3.81955879151204 5.35389306711272 N -4.33320800126570 -2.52536125060875 5.48713212244680 H -5.00267223017508 -1.79462968420838 5.24158864055317 H -3.43773943427435 -2.05284353732007 5.61764657575355 H -4.61061851794324 -2.87531851869954 6.40660911902451 114 energy: -142.535219489537 gnorm: 0.000742806284 xtb: 6.5.1 (b24c23e) N -2.58819784968123 -3.64022323209195 2.68627620649435 C -1.81843371609796 -4.64844914206555 1.97241190704301 C -2.26999258667519 -6.05668534018309 2.35248438389474 N -3.69447396733317 -6.01994013767135 2.67289213097604 C -4.49964708734143 -5.88129735875156 1.46558657104846 C -5.88661736823432 -5.37690998455268 1.85235716949418 N -5.84079626301681 -4.49728429439023 3.01710898519695 Mo -4.03008442086841 -4.33889639172500 3.89148193364560 N -3.25243703749534 -5.64946181923902 5.19206731184445 C -3.45233134766629 -7.04816358596785 4.85499839934385 C -4.09126928901021 -7.17768566657304 3.46840521550143 H -4.09841206672049 -7.54968492520936 5.59169728978102 H -2.50038494860344 -7.59425682576837 4.84687713234099 H -5.18048335838253 -7.16923045746479 3.55354819911347 H -3.78426894950429 -8.11656302707781 2.98773871215173 H -6.29800613701397 -4.85615680676615 0.97851240380239 H -6.54237464665880 -6.23999753280343 2.04369411444421 H -4.01418370512971 -5.14428602958471 0.82277779756860 H -4.57010910702171 -6.83101433472718 0.91818345937572 H -0.74751327051462 -4.56853765606540 2.19848391049519 H -1.92347210186377 -4.51620624470019 0.88597465980955 H -1.72978079516663 -6.37688761688809 3.24342992622668 H -2.06132392987395 -6.76793511468204 1.54276766114549 C -2.45622454050606 -2.31721453425258 2.06181358184982 C -1.00772270611768 -1.98954566819398 1.62923087071516 C 0.03255566810181 -1.98094741261012 2.75050826964220 C 1.43101627802675 -1.75872025589585 2.17311717397416 C 2.52455736047320 -1.85022319420944 3.22273598218459 Cl 2.73670909870739 -3.53979166480755 3.78914682904235 C -2.95823642560719 -1.25418781346644 3.04948827301625 C -3.07928612983185 0.14814036043829 2.45552370613004 C -4.03156533865013 0.13706302253586 1.26507909364995 C -3.56486483184594 -0.87324738300892 0.22342651352703 C -3.39679890764072 -2.26552364294681 0.82846754771608 C -7.20330616666599 -4.23767195987741 3.50169392718435 C -7.71963379392077 -5.44497569667717 4.34173761490325 C -6.89230040769197 -5.72085945505537 5.59373407960793 C -7.07018276147289 -7.14316969855860 6.13197813915893 C -8.48573394933423 -7.37732628013012 6.63735302387012 Cl -8.63267530933174 -9.02074060518982 7.36477535701642 C -7.27193796723954 -2.98096832334163 4.38640671596845 C -6.96668984052767 -1.70914901062658 3.59784887196071 C -7.99039793388351 -1.51128476182242 2.48570144002097 C -7.97193796419346 -2.72952405003893 1.57081954803637 C -8.24766649920711 -3.99487381442913 2.37917170656542 C -2.60400741797935 -5.42623892985098 6.49396214340164 C -3.72480386706341 -5.40350136778204 7.57089483960095 C -3.33801687851461 -4.94965250598901 8.97758402628865 C -4.55353703708993 -4.96628236917543 9.90595114710419 C -4.20288245068426 -4.55954263614793 11.32688815475772 Cl -3.11208668319998 -5.76496764414426 12.10563145154936 C -1.57704933440156 -6.51336746640177 6.88392879763262 C -0.30767612703983 -6.40421512509743 6.04471791064479 C 0.46869116971683 -5.13286691073055 6.40975236401583 C -0.45134054361442 -4.09605853960700 7.05523880700811 C -1.83920837525583 -4.07893415254855 6.41370673471933 H -0.68848179060359 -2.68840028034758 0.85565276282630 H -1.01153741934898 -1.00384268556196 1.16728640691831 H 0.01816070985110 -2.92244046849899 3.30000887649899 H -0.17929273555322 -1.17758912308616 3.45643131111151 H 1.63123874896893 -2.48865479347355 1.38595385725635 H 1.48776046119637 -0.76355610906946 1.72491491809561 H 2.28983954314122 -1.25748606374352 4.10592527270271 H 3.49069721584596 -1.54759506171383 2.81906595980070 H -3.95974633955722 -1.57100741084048 3.34929951378287 H -2.30153917398831 -1.23360892097994 3.92053464571836 H -2.10444626463071 0.52478356105246 2.14565274417654 H -3.45891329789974 0.82705053312197 3.22246611876186 H -4.08620745543993 1.13159933281284 0.81816105901734 H -5.03430409163421 -0.12989921774607 1.60413481345226 H -2.62289280461819 -0.53959515016401 -0.21507484517455 H -4.29421901931966 -0.92792798291103 -0.58851968318500 H -3.02808970865108 -2.93332736899477 0.04725102076339 H -4.37420613660117 -2.63401377015563 1.16260058177864 H -8.75325372821601 -5.24390532428282 4.62196109878482 H -7.72789402818019 -6.33654599079246 3.71198049278339 H -7.16914246212865 -5.02074682610606 6.38245752459238 H -5.82788778590563 -5.56270573834536 5.34552210513139 H -6.37833589220183 -7.30608685069127 6.95960915187672 H -6.84535624529680 -7.87705682260857 5.35598917300047 H -9.21822700815068 -7.33569667662047 5.83369143111844 H -8.75227659750590 -6.67016338288869 7.42199450020860 H -6.59930644966171 -3.09770038747529 5.23407823622655 H -8.28678569582439 -2.90924187998303 4.78245578469627 H -6.97374492635697 -0.84093288819472 4.26144640626187 H -5.98017378572941 -1.80633890795369 3.13589754572977 H -7.76149986305591 -0.60869606056831 1.91548347098526 H -8.98730564922522 -1.38837386187813 2.91517258154758 H -6.99758953957850 -2.79284002750179 1.08286757837860 H -8.73000185010183 -2.62744736169734 0.79109229152435 H -8.33512718521313 -4.85692870116233 1.71902711449609 H -9.21907557454418 -3.87738770572854 2.86442988399478 H -4.53422286739405 -4.76251333212993 7.20606710334865 H -4.12512968661606 -6.41699713499814 7.64275811766170 H -2.58621812576331 -5.61618251330161 9.39825070357538 H -2.92080253435007 -3.94240769964782 8.96180609126162 H -4.99333772998206 -5.96470757397884 9.91956935672320 H -5.31228553925813 -4.26711457831711 9.54677581145834 H -3.67175789686837 -3.60915925753790 11.35552538050139 H -5.09035564088909 -4.50867462258179 11.95635053813604 H -2.01034438039938 -7.50996781405784 6.81833014119166 H -1.30579133893500 -6.37023184472443 7.92822084714698 H -0.56974901155185 -6.37280856857800 4.98640141383537 H 0.31826074784729 -7.28505361856851 6.19976421258847 H 1.27819893392563 -5.37015255952235 7.10297181327176 H 0.92779741704165 -4.71595047086360 5.51321610473524 H -0.00323889936412 -3.10514235309050 6.95597926418404 H -0.54533972399031 -4.29792777109311 8.12286925533712 H -2.40963038303157 -3.30005079512746 6.91665301437424 H -1.72885837872517 -3.82312802586364 5.35047413405660 N -4.32906951982655 -2.52640980235717 5.48697993442443 H -4.99802163394830 -1.79506289293200 5.24173608770189 H -3.43269222432878 -2.05489380046692 5.61505125893128 H -4.60509819444332 -2.87474358094451 6.40746358668478 114 energy: -142.535228833355 gnorm: 0.000521848668 xtb: 6.5.1 (b24c23e) N -2.58745223241233 -3.64026738861646 2.68566125442457 C -1.81761794473645 -4.64858620808850 1.97204637277817 C -2.26958583192474 -6.05685003509615 2.35188952931423 N -3.69423203230376 -6.02019301147675 2.67186113892203 C -4.49945669294608 -5.88078696331433 1.46470139279085 C -5.88633031075998 -5.37686221001931 1.85248601431127 N -5.83973142657724 -4.49842910186344 3.01814308038386 Mo -4.02871993603917 -4.33917883679363 3.89136359645994 N -3.25152001603800 -5.65145636075135 5.19030143767852 C -3.45247933585399 -7.04993587554658 4.85301830030028 C -4.09146170388075 -7.17846058597768 3.46645826029144 H -4.09892092164810 -7.55109369330464 5.58970450854584 H -2.50094121395717 -7.59673324755483 4.84455966014964 H -5.18062813362368 -7.16958854928156 3.55181702397014 H -3.78477308427068 -8.11707297096981 2.98511161008823 H -6.29828231848638 -4.85519435488646 0.97944026171821 H -6.54199754719131 -6.24015861923492 2.04332618849017 H -4.01418637861495 -5.14324070371455 0.82237168915615 H -4.56993195356552 -6.83013705977306 0.91668666000705 H -0.74674688423247 -4.56863118667686 2.19859565276257 H -1.92227252090505 -4.51631283395422 0.88556694236312 H -1.72973651174010 -6.37700731675499 3.24311320326626 H -2.06063532592110 -6.76808115405068 1.54222637595615 C -2.45600250469930 -2.31739477397785 2.06076476518785 C -1.00738110876149 -1.98870012100679 1.62960470850904 C 0.03126139299980 -1.97765162318774 2.75239304095872 C 1.43048688998831 -1.75721836000892 2.17619034751859 C 2.52212982056800 -1.83940013223339 3.22867805143945 Cl 2.73747231936565 -3.52499744817755 3.80559850248543 C -2.95988756334044 -1.25475295708372 3.04780782303409 C -3.08255340529025 0.14743174787050 2.45382762831183 C -4.03350993374906 0.13503891029907 1.26232998615010 C -3.56406935732571 -0.87454840872688 0.22121409446284 C -3.39556049866440 -2.26662078293895 0.82662026046222 C -7.20199418470638 -4.23868253336907 3.50357957338937 C -7.71910367438207 -5.44645545490295 4.34240600403931 C -6.89351356266549 -5.72322669691695 5.59531052339270 C -7.07592920391202 -7.14454200773675 6.13469988946361 C -8.49396498692126 -7.37589672027835 6.63403153244174 Cl -8.64532114941539 -9.01609187122918 7.36768473819145 C -7.26815781727596 -2.98316025794167 4.39000810355050 C -6.96494698594791 -1.71019680737998 3.60244849638491 C -7.99012762840042 -1.51104749710544 2.49185453641500 C -7.97209125838712 -2.72794155414493 1.57517626629222 C -8.24713695857389 -3.99417522683435 2.38228080470499 C -2.60233106384786 -5.42855793814813 6.49190631826483 C -3.72324808805011 -5.40329808387840 7.56853636337030 C -3.33721140269684 -4.94685270216707 8.97455646661881 C -4.55310115482139 -4.96407147796909 9.90246745790400 C -4.20459698726906 -4.55231622659042 11.32254880632614 Cl -3.11122200086575 -5.75269668080154 12.10552676241197 C -1.57698876353717 -6.51673742395563 6.88310761449772 C -0.30695347663258 -6.41016393674495 6.04439613004050 C 0.47091831128888 -5.13947966934880 6.40862565445819 C -0.44797856260972 -4.10077216430183 7.05264329503593 C -1.83551995679319 -4.08253595476962 6.41050472440920 H -0.68634402355272 -2.68803990163155 0.85723432355220 H -1.01171233131789 -1.00345871984079 1.16665624293291 H 0.01561355442650 -2.91762585607901 3.30449431145030 H -0.18131799113577 -1.17216211880110 3.45570331797582 H 1.63354130167607 -2.49257994434349 1.39476977726538 H 1.48628957569371 -0.76522646566993 1.72088052220161 H 2.28389747217555 -1.24204301220095 4.10792648915707 H 3.48830267710867 -1.53649750113372 2.82532458150672 H -3.96105101617855 -1.57306292941046 3.34721651277864 H -2.30351957331597 -1.23311744985595 3.91904900890320 H -2.10791229582955 0.52559313192278 2.14505999239343 H -3.46407802925358 0.82559557485077 3.22051020126694 H -4.08911744429454 1.12954337164452 0.81545561714173 H -5.03627132940452 -0.13350412749354 1.60019514711523 H -2.62171487906441 -0.53983920872490 -0.21568401623557 H -4.29204491355606 -0.92994417796129 -0.59193999633125 H -3.02574244230658 -2.93429142471653 0.04581653768716 H -4.37309619719351 -2.63559135784905 1.15991390099834 H -8.75301372181594 -5.24545707986697 4.62164858089885 H -7.72676421870470 -6.33773988559799 3.71220885869909 H -7.16936000188010 -5.02163882620698 6.38308084664534 H -5.82855399985918 -5.56816616766305 5.34812019086249 H -6.38797734665844 -7.30709111640070 6.96559203970459 H -6.84866429103367 -7.87986108325412 5.36082156548173 H -9.22249500310642 -7.33763324852943 5.82672609337589 H -8.76398084724237 -6.66526051067841 7.41418598944027 H -6.59205202512397 -3.10141203996754 5.23478901820192 H -8.28157161870832 -2.91178525580243 4.78979423241115 H -6.97153271318672 -0.84288877083935 4.26725995236786 H -5.97900651161725 -1.80618616796070 3.13900634718351 H -7.76225998107092 -0.60740745153264 1.92280084349960 H -8.98661921642535 -1.38925583978718 2.92271845933627 H -6.99811964439211 -2.79048521151586 1.08636329760832 H -8.73083159556093 -2.62492051798169 0.79624963166126 H -8.33544775185932 -4.85555009063643 1.72133461682080 H -9.21805756458472 -3.87690509159368 2.86863946691006 H -4.53221223965765 -4.76262728684429 7.20202025198866 H -4.12410198031125 -6.41647918916018 7.64201882219486 H -2.58432689837705 -5.61148005349503 9.39628265386741 H -2.92170428594481 -3.93892800141980 8.95731734267192 H -4.99025165486671 -5.96368010113430 9.91860870261745 H -5.31349726970087 -4.26797957214861 9.54060454679894 H -3.67599428104049 -3.60035228397482 11.34880711839753 H -5.09273233280651 -4.50197340852467 11.95116624173141 H -2.01159329854447 -7.51278750192855 6.81774517077583 H -1.30622305058582 -6.37353059232381 7.92758565834674 H -0.56817842345437 -6.37967821575375 4.98577863270736 H 0.31772581981992 -7.29168243281131 6.20088677233203 H 1.27971548351069 -5.37713725349514 7.10257171869820 H 0.93117770779812 -4.72411618567224 5.51191986284202 H 0.00150342676270 -3.11057690304578 6.95250703825251 H -0.54288102663572 -4.30142489784543 8.12043539977534 H -2.40497414640093 -3.30234401283833 6.91247272448545 H -1.72462586864581 -3.82790359217580 5.34707177547697 N -4.32486075159637 -2.52561536046347 5.48735101484754 H -4.99279616050420 -1.79310885744637 5.24337233310933 H -3.42726377304410 -2.05579360121484 5.61281101270135 H -4.59922929459072 -2.87264311983676 6.40884927823064 114 energy: -142.535238581103 gnorm: 0.000427400388 xtb: 6.5.1 (b24c23e) N -2.58722943733912 -3.64057299325852 2.68504883693114 C -1.81710385482980 -4.64890876116474 1.97182289941241 C -2.26915520218638 -6.05712754484969 2.35204644733697 N -3.69399828970551 -6.02043116711942 2.67098746379691 C -4.49902583898546 -5.88004623737253 1.46392324775268 C -5.88595305125603 -5.37633478474054 1.85207749884165 N -5.83950299306329 -4.49930686562439 3.01870831824488 Mo -4.02841680460765 -4.33999657330256 3.89103654118523 N -3.25138745280056 -5.65357919511950 5.18900603292183 C -3.45344702395593 -7.05180140896749 4.85151500854144 C -4.09239842281830 -7.17874738796761 3.46482852152572 H -4.10040646588206 -7.55241809488013 5.58813648912720 H -2.50233352205081 -7.59943982284336 4.84310293673539 H -5.18150743456429 -7.16887851936042 3.55028829334350 H -3.78661279418303 -8.11712079385652 2.98255766310510 H -6.29798940477930 -4.85349991792220 0.97976400268952 H -6.54178346483722 -6.23974888858809 2.04187646112709 H -4.01380193326237 -5.14227586556989 0.82186101330903 H -4.56948164553692 -6.82919454539065 0.91560187711562 H -0.74624346610408 -4.56869294496955 2.19866719500338 H -1.92156596050631 -4.51708772731134 0.88522252703919 H -1.72983290495103 -6.37632495804454 3.24397704515334 H -2.05967332268923 -6.76897111056887 1.54304730246455 C -2.45590885327863 -2.31794046000940 2.05961817247020 C -1.00718411495373 -1.98809958111919 1.62986466740416 C 0.03010651906443 -1.97397381544298 2.75381974965173 C 1.42979066755722 -1.75433198330043 2.17836383743859 C 2.52005418502903 -1.82649469746617 3.23312307111725 Cl 2.73799142859366 -3.50732417267135 3.82261234829998 C -2.96165928020335 -1.25568605319929 3.04598589581094 C -3.08598972385671 0.14639899144350 2.45214931740023 C -4.03499520110034 0.13296441061591 1.25909138815409 C -3.56221680783839 -0.87574853457351 0.21865158472560 C -3.39374817040139 -2.26784471335701 0.82413753649898 C -7.20154841579930 -4.23972009730232 3.50494904479614 C -7.71909590116404 -5.44843811747974 4.34202565987171 C -6.89601275298290 -5.72509476501240 5.59659723515795 C -7.08123881252707 -7.14561078690001 6.13711511029641 C -8.50075947134146 -7.37557118799377 6.63232335212521 Cl -8.65401562336755 -9.01293997259780 7.37170559369719 C -7.26527237218919 -2.98575616099405 4.39358767894648 C -6.96394265632742 -1.71120869549161 3.60780885446241 C -7.98983551761433 -1.51059654508672 2.49809765650998 C -7.97105802898933 -2.72571069238665 1.57906089827720 C -8.24662917777993 -3.99291589969392 2.38437770264298 C -2.60125626513259 -5.43135774385933 6.49017908042475 C -3.72229417096131 -5.40379406716173 7.56644802113781 C -3.33647485819076 -4.94467375766417 8.97159321633634 C -4.55244522351893 -4.96182726278523 9.89940491084277 C -4.20518330470307 -4.54388641124468 11.31811905341293 Cl -3.10974337633354 -5.73927737922246 12.10584773445871 C -1.57806322819050 -6.52146655895381 6.88157449667631 C -0.30662243082162 -6.41716316610431 6.04449016049188 C 0.47280524039147 -5.14730520760587 6.40857707573055 C -0.44522924274265 -4.10667569181419 7.05079092075290 C -1.83221259723276 -4.08677366538311 6.40750011068724 H -0.68428574723534 -2.68812356666280 0.85892178908489 H -1.01211002957825 -1.00346339435558 1.16558405902839 H 0.01402272008430 -2.91246015236086 3.30843759904011 H -0.18344193168225 -1.16653283243834 3.45462308559270 H 1.63587901353402 -2.49502749007240 1.40277021839491 H 1.48387420980247 -0.76557579737185 1.71599982946296 H 2.27912956130919 -1.22318813963410 4.10777276010913 H 3.48622313052178 -1.52425016757661 2.82927038503229 H -3.96243783566726 -1.57578147410405 3.34501060769999 H -2.30556557124641 -1.23312117503384 3.91742628758861 H -2.11139858440803 0.52623016610834 2.14506718273392 H -3.46985793415062 0.82363372765434 3.21849161177937 H -4.09126369507057 1.12755172627892 0.81243641045951 H -5.03799502898807 -0.13721891639505 1.59512830655973 H -2.61918693704196 -0.53994871134814 -0.21599826407884 H -4.28826766450319 -0.93157287342306 -0.59620123311235 H -3.02241265317134 -2.93523245874311 0.04378453045555 H -4.37162915811786 -2.63727419636721 1.15592581194130 H -8.75375379604973 -5.24836054685018 4.61923071140706 H -7.72484478468440 -6.33955854380783 3.71151956845247 H -7.17254914031981 -5.02233002038791 6.38310880562291 H -5.83052285906788 -5.57152522678431 5.35122254501709 H -6.39597790365290 -7.30740609934695 6.97029975651001 H -6.85203979275330 -7.88199435887070 5.36487971559848 H -9.22653948098977 -7.34104493405404 5.82251637178814 H -8.77368217146441 -6.66211129712961 7.40868586613386 H -6.58545288340366 -3.10586132866053 5.23516558410895 H -8.27712385936720 -2.91506998614426 4.79739929614622 H -6.97050236425184 -0.84511528772028 4.27422420983214 H -5.97823249204002 -1.80571313269577 3.14348836071065 H -7.76294149442594 -0.60545507404353 1.93091962321302 H -8.98630786841473 -1.39060245758691 2.92969821779542 H -6.99661966092290 -2.78738733690432 1.09104828983051 H -8.72919469030043 -2.62156481428009 0.79973077448931 H -8.33585325683182 -4.85351523294009 1.72250409168182 H -9.21723187358575 -3.87544910739177 2.87138959614602 H -4.53086648242506 -4.76342562861396 7.19825936152176 H -4.12360451839189 -6.41670690402110 7.64163940688991 H -2.58259660406854 -5.60753328995490 9.39434403436702 H -2.92239416252484 -3.93620472503806 8.95255458164228 H -4.98698198427427 -5.96261386464794 9.91907524265293 H -5.31462791827383 -4.26907083674523 9.53461998729215 H -3.67827359790648 -3.59070740158466 11.34069407119457 H -5.09362239760669 -4.49269975225882 11.94631491817537 H -2.01417086371047 -7.51691158512902 6.81566808473586 H -1.30802377986819 -6.37879363277421 7.92637797432761 H -0.56651042371393 -6.38732013308256 4.98547599708721 H 0.31657273358263 -7.29953785318643 6.20246907494549 H 1.28051725019631 -5.38561240251577 7.10361810062703 H 0.93480208676709 -4.73324356258785 5.51209405538396 H 0.00587151022485 -3.11728630313512 6.95025689035219 H -0.54152722986375 -4.30636062672864 8.11865097466893 H -2.40083582797026 -3.30499353306289 6.90800146000229 H -1.72023247786844 -3.83348479299832 5.34384783363610 N -4.31956368477230 -2.52389328807581 5.48866627167877 H -4.98681622882703 -1.79057448815825 5.24587390781075 H -3.42122011415614 -2.05513117423161 5.61224505451116 H -4.59274754654226 -2.86983315946509 6.41096159479878 114 energy: -142.535248380112 gnorm: 0.000594558478 xtb: 6.5.1 (b24c23e) N -2.58678874287472 -3.64062343022716 2.68394500021525 C -1.81664709106191 -4.64941136097408 1.97154126926745 C -2.26940926809271 -6.05729318742474 2.35252031255051 N -3.69446809955931 -6.01996586253192 2.67043427450283 C -4.49868787094512 -5.87888849010283 1.46300621679045 C -5.88550525166397 -5.37490050626755 1.85134538864892 N -5.83853599629260 -4.49996946613478 3.01955729761468 Mo -4.02717297102005 -4.33933690510944 3.89160222667892 N -3.25129049268282 -5.65586402619313 5.18749203849038 C -3.45521261326391 -7.05366942456556 4.84945158305236 C -4.09418006824700 -7.17881419845643 3.46277323681458 H -4.10279573414560 -7.55373008514730 5.58593729172010 H -2.50479117374702 -7.60252574137213 4.84053217502491 H -5.18323889275684 -7.16787718372484 3.54843022013179 H -3.78923170345514 -8.11694652057106 2.97949931921836 H -6.29693090612473 -4.85029099812883 0.97976536111027 H -6.54200088741041 -6.23823775045815 2.03937907103111 H -4.01308719970279 -5.14111252235310 0.82126595800041 H -4.56933119305400 -6.82790798383472 0.91445068830757 H -0.74582264469154 -4.56910999357479 2.19878360367753 H -1.92067618940481 -4.51825378693616 0.88477225862613 H -1.73070747954218 -6.37566027744527 3.24518969637179 H -2.05953667365857 -6.76992506956304 1.54427757594784 C -2.45568865313275 -2.31839058214526 2.05783501755502 C -1.00676729243226 -1.98763201373412 1.62960766771994 C 0.02915692690460 -1.97021516688146 2.75470250676947 C 1.42915005324172 -1.75051318178112 2.17993156981032 C 2.51807420388977 -1.81107277111284 3.23698205086728 Cl 2.73812445868517 -3.48602785978147 3.84188409381649 C -2.96347280927668 -1.25655566132019 3.04350585842011 C -3.08935069402511 0.14534561647055 2.44969104762210 C -4.03629407756095 0.13067965594357 1.25499783958281 C -3.56013831376332 -0.87710503839742 0.21523148088208 C -3.39167743575495 -2.26916692561818 0.82088832097839 C -7.20065419289896 -4.24071041788148 3.50615857967921 C -7.71901118591281 -5.45073548779650 4.34079868141323 C -6.89904938314306 -5.72688089475881 5.59755589732474 C -7.08596997458532 -7.14680618037398 6.13908980375113 C -8.50654544951213 -7.37595551906802 6.63154739872560 Cl -8.66039906141055 -9.01070851364338 7.37659965352246 C -7.26274717151226 -2.98859197668097 4.39749504932818 C -6.96343525646064 -1.71210507564204 3.61407601912346 C -7.98961153295269 -1.50978006491678 2.50491228878631 C -7.96895106295440 -2.72279463949141 1.58315549269943 C -8.24553019289375 -3.99129107082397 2.38608271047316 C -2.60042341668280 -5.43497265890786 6.48849472005631 C -3.72144955013577 -5.40479625416468 7.56458505315297 C -3.33585080012777 -4.94279228053340 8.96876877350738 C -4.55160868171263 -4.95911854426176 9.89686192375190 C -4.20487274485399 -4.53398401335313 11.31370404244409 Cl -3.10747001971531 -5.72406076944790 12.10674135834195 C -1.57959948990909 -6.52695821337368 6.88092267950897 C -0.30692335486836 -6.42561952211787 6.04511733166365 C 0.47449011183611 -5.15703822517896 6.40951002904423 C -0.44228023218830 -4.11424803089378 7.05012483138284 C -1.82848844783200 -4.09217440283353 6.40525922967990 H -0.68201794644594 -2.68846550812038 0.86019035439217 H -1.01240023554751 -1.00370398979785 1.16382748416569 H 0.01325918229680 -2.90743635908384 3.31145164955515 H -0.18579644337470 -1.16126582937485 3.45335887190796 H 1.63880791919976 -2.49644578325866 1.41025133125327 H 1.48072198371213 -0.76502291299490 1.71042030276052 H 2.27473482206110 -1.20018451021048 4.10595570708116 H 3.48432262489791 -1.51056608524609 2.83192994943608 H -3.96381593228444 -1.57847280463309 3.34233825317463 H -2.30769501862534 -1.23306478692649 3.91515632199549 H -2.11477632742792 0.52670910816055 2.14427238497973 H -3.47553528495669 0.82178735739710 3.21557217103847 H -4.09322637023534 1.12531668572157 0.80849606572824 H -5.03952625056040 -0.14115748468825 1.58915921424049 H -2.61643622514683 -0.54018375907190 -0.21713305881926 H -4.28421424248907 -0.93347114940634 -0.60135018451068 H -3.01840960030880 -2.93612670335502 0.04106907580915 H -4.36992266013921 -2.63925899211845 1.15085982828165 H -8.75479725248719 -5.25238594348298 4.61521774987334 H -7.72180186603859 -6.34160773587281 3.70984553728960 H -7.17727310983587 -5.02322159438354 6.38273038658100 H -5.83296958735223 -5.57390361847496 5.35456133022147 H -6.40251718826091 -7.30775843292715 6.97393499220619 H -6.85521161717685 -7.88402353613121 5.36813340396578 H -9.23038147665425 -7.34513147001673 5.81986298449186 H -8.78193117817015 -6.65988751151920 7.40458103822088 H -6.57981284393288 -3.11021721576678 5.23643560015788 H -8.27342871963672 -2.91911894104411 4.80443599561182 H -6.97034433201993 -0.84750902277975 4.28241860758351 H -5.97773974145008 -1.80489419826720 3.14929402328585 H -7.76382660988793 -0.60278951256563 1.94015314450036 H -8.98636101508994 -1.39227133506290 2.93673752318640 H -6.99348097498239 -2.78326482553874 1.09698213984331 H -8.72564672787406 -2.61737920150685 0.80260633708225 H -8.33548483778407 -4.85082013793757 1.72286922143524 H -9.21612496565827 -3.87369161783751 2.87318288647742 H -4.52975971751133 -4.76492817588616 7.19475118250972 H -4.12308801024956 -6.41746524954445 7.64170487194415 H -2.58117018726363 -5.60408927202138 9.39256205759256 H -2.92274200110948 -3.93397619719207 8.94765656888364 H -4.98360761892464 -5.96099213049603 9.92097201000937 H -5.31566739456836 -4.26994361671949 9.52899793083935 H -3.67925568821445 -3.57982005254443 11.33148614791506 H -5.09329807709591 -4.48101265078980 11.94185201154876 H -2.01752452850485 -7.52159777036535 6.81465198483619 H -1.31043264308297 -6.38487322044027 7.92610831930613 H -0.56522921976536 -6.39619824832472 4.98563466741229 H 0.31432124764468 -7.30914357379020 6.20466361390840 H 1.28084381474833 -5.39652941901811 7.10576318600673 H 0.93858648046228 -4.74425318077101 5.51345552252479 H 0.01091547524264 -3.12583190476194 6.94953086330086 H -0.54031074351067 -4.31322436637850 8.11797443286898 H -2.39604375019149 -3.30862207548244 6.90418492281708 H -1.71514979596911 -3.84001432995102 5.34150117629140 N -4.31662001105849 -2.52251924159929 5.49069868590860 H -4.98344842174211 -1.78837074866270 5.24981063096665 H -3.41729664453205 -2.05488347526205 5.61122262588640 H -4.58733364801929 -2.86744028632825 6.41412289702812 114 energy: -142.535258944501 gnorm: 0.000723194635 xtb: 6.5.1 (b24c23e) N -2.58630057519197 -3.64082731428591 2.68291820832134 C -1.81588889209320 -4.64991626583155 1.97136704694127 C -2.26930464197646 -6.05764233786098 2.35249736445909 N -3.69450523650257 -6.01978235283507 2.66932941687845 C -4.49812791914962 -5.87720228352373 1.46180801787722 C -5.88470761919711 -5.37223697392361 1.85012815794969 N -5.83804695145619 -4.49967446811882 3.02006228194538 Mo -4.02633138307125 -4.34018142968623 3.89131133466584 N -3.25166565058023 -5.65828742151944 5.18642721229554 C -3.45741816053547 -7.05553176409430 4.84744906235209 C -4.09593932543549 -7.17874295478262 3.46049321262988 H -4.10595378222620 -7.55497511548926 5.58351767376061 H -2.50779484296235 -7.60574975366356 4.83831417946406 H -5.18498032742222 -7.16656821263673 3.54597051106000 H -3.79190400015103 -8.11671601026709 2.97638259935811 H -6.29489041622763 -4.84530210418021 0.97935453402343 H -6.54238814074387 -6.23518755897154 2.03569259853746 H -4.01178529815484 -5.13966409571962 0.82041990417962 H -4.56936991565836 -6.82598179477744 0.91292434721508 H -0.74519532954467 -4.56963893392192 2.19943342833989 H -1.91897635266153 -4.51916612943613 0.88443286624090 H -1.73128953385205 -6.37563957675006 3.24574370185771 H -2.05916751866168 -6.77073100600018 1.54472174484431 C -2.45536366863386 -2.31903582391392 2.05600764388033 C -1.00623525498583 -1.98728602062755 1.62904660612121 C 0.02835114798012 -1.96654264164793 2.75526398214505 C 1.42847382539714 -1.74568242551502 2.18118393726272 C 2.51585106290247 -1.79302996849643 3.24061517031501 Cl 2.73799011299100 -3.46058536475643 3.86492860602910 C -2.96542518461164 -1.25735609102754 3.04062626311656 C -3.09267239762276 0.14416876857005 2.44628656686002 C -4.03772797122239 0.12805369038854 1.25012665632830 C -3.55828717000434 -0.87899138803293 0.21122169035754 C -3.38943019981597 -2.27078694771808 0.81747600896145 C -7.20012166673599 -4.24140642432072 3.50733100545138 C -7.71878681426857 -5.45323272459430 4.33919774375576 C -6.90199380648726 -5.72873547302635 5.59818300746358 C -7.09005957323614 -7.14823491709318 6.14044965579603 C -8.51130455708301 -7.37689184010909 6.63133613400158 Cl -8.66511499816532 -9.00922815715780 7.38175008321867 C -7.26172109379667 -2.99144135889820 4.40175722496702 C -6.96366156097901 -1.71271911651418 3.62139794202477 C -7.98957543680534 -1.50832406287068 2.51242547092025 C -7.96636400204579 -2.71890725751021 1.58759344412436 C -8.24441817477077 -3.98902658753749 2.38745566083453 C -2.60009110563566 -5.43891657855690 6.48722869774067 C -3.72106698897538 -5.40594740925631 7.56327346106002 C -3.33523770921797 -4.94089884385182 8.96632114103216 C -4.55050133411523 -4.95560060449910 9.89502682567500 C -4.20378529204027 -4.52240188654432 11.30948370795682 Cl -3.10429562117782 -5.70671390158824 12.10827748064951 C -1.58219055612313 -6.53336753017082 6.88064554922669 C -0.30825197760169 -6.43568755709411 6.04622607336223 C 0.47577448118731 -5.16891472799624 6.41121170536808 C -0.43923333091616 -4.12351280256274 7.05021927065049 C -1.82456492793459 -4.09823168751363 6.40354619165451 H -0.67972337788465 -2.68907232518612 0.86123677216116 H -1.01254909399158 -1.00415426254614 1.16155107708078 H 0.01314253051761 -2.90275258227557 3.31376484688826 H -0.18839745587859 -1.15650832533379 3.45211137338639 H 1.64259860346976 -2.49702047443916 1.41793726905214 H 1.47673682038699 -0.76371668823170 1.70386984643538 H 2.27020279818706 -1.17271928856228 4.10241801664181 H 3.48216671227625 -1.49523444731514 2.83366338558448 H -3.96540398305334 -1.58090088071582 3.33939639717242 H -2.31001163691093 -1.23265942657255 3.91253124832572 H -2.11813700939743 0.52678740060039 2.14219798187531 H -3.48093674384944 0.82025559964526 3.21142140715578 H -4.09544090477818 1.12261234821945 0.80352443511312 H -5.04109328358621 -0.14536859897569 1.58264769328411 H -2.61411673086453 -0.54091379245681 -0.21923296366982 H -4.28060855281113 -0.93618831912135 -0.60686269188918 H -3.01406130445943 -2.93734166472711 0.03831942957648 H -4.36795922225702 -2.64169571167712 1.14558502477991 H -8.75587176201466 -5.25734669492345 4.61058161785676 H -7.71782844577465 -6.34361393170684 3.70752124789598 H -7.18232842882228 -5.02454034337221 6.38214493965277 H -5.83537644023693 -5.57584538268284 5.35770784533356 H -6.40775111246696 -7.30851745744037 6.97639780760745 H -6.85829302765365 -7.88611590930909 5.37044938226955 H -9.23393379864272 -7.34943282633687 5.81844254160742 H -8.78852825727760 -6.65847259419095 7.40152004700791 H -6.57709311937039 -3.11472307867548 5.23909102340491 H -8.27177718572920 -2.92362809400524 4.81048184429492 H -6.97130547247600 -0.84987227711910 4.29196973000756 H -5.97780450480785 -1.80348298833561 3.15646103808652 H -7.76477507114615 -0.59930817271729 1.95052504792028 H -8.98677705881933 -1.39360332800223 2.94401989681572 H -6.98955536422697 -2.77791949270788 1.10384511824267 H -8.72108168141891 -2.61199833977443 0.80535830871796 H -8.33457091128563 -4.84716606879004 1.72248336822074 H -9.21517146716066 -3.87176273866309 2.87434544805761 H -4.52924564656886 -4.76673046121527 7.19194749571828 H -4.12297450413927 -6.41836419102521 7.64251490331589 H -2.58003264363811 -5.60090509215350 9.39120637130109 H -2.92257610518061 -3.93195414491093 8.94290455733122 H -4.98013312979817 -5.95837183478933 9.92438021094707 H -5.31643366638383 -4.27016611304445 9.52404532196854 H -3.67937889496696 -3.56740802264516 11.32168019547170 H -5.09194690855486 -4.46710467111339 11.93781859371634 H -2.02251232734013 -7.52690814723077 6.81391785169579 H -1.31382618240403 -6.39206876793467 7.92618594191059 H -0.56487299614372 -6.40631011959669 4.98630061249458 H 0.31051913307412 -7.32070826064847 6.20722185692726 H 1.28056729538744 -5.41014307001589 7.10870124509716 H 0.94219868984847 -4.75755280512702 5.51565970195657 H 0.01675442254418 -3.13637149765407 6.94979709154326 H -0.53920196393696 -4.32183537645225 8.11801750693569 H -2.39060800783184 -3.31249606648408 6.90078073437583 H -1.70939190536492 -3.84727774042333 5.33968201682109 N -4.31226795308220 -2.52226550915357 5.49201560531908 H -4.97986476710527 -1.78823590194995 5.25292923924544 H -3.41294612235516 -2.05429109034204 5.61106805746679 H -4.58112231376956 -2.86753843739809 6.41586407294510 114 energy: -142.535272362096 gnorm: 0.000679523443 xtb: 6.5.1 (b24c23e) N -2.58560859807175 -3.64117220502561 2.68144763505338 C -1.81453120866288 -4.65065652550058 1.97125458327697 C -2.26926825183185 -6.05815106703311 2.35204470877905 N -3.69456526180088 -6.01905906840597 2.66818620364822 C -4.49737787788333 -5.87470472258762 1.46031985745060 C -5.88355671052525 -5.36796260313388 1.84821292163690 N -5.83683757681924 -4.49887451490339 3.02080148602476 Mo -4.02491466196682 -4.34014855152814 3.89156457876072 N -3.25254953159481 -5.66088832463979 5.18551168159800 C -3.46012659430847 -7.05759813205269 4.84545116685224 C -4.09783897129163 -7.17842634458963 3.45783461421681 H -4.11016955610246 -7.55648286133636 5.58057257656655 H -2.51137570003729 -7.60937851198183 4.83693392302344 H -5.18694260276652 -7.16489577578704 3.54250085753642 H -3.79475954748117 -8.11628656197713 2.97287654041980 H -6.29154474053316 -4.83763580391144 0.97841246318101 H -6.54314831627849 -6.23017790277429 2.03024330386068 H -4.00969334499343 -5.13769252003411 0.81939212190702 H -4.56980542402180 -6.82308882044155 0.91087491624322 H -0.74408700490626 -4.57070003809406 2.20082258045099 H -1.91590893950658 -4.52021048458476 0.88412829735866 H -1.73199380973749 -6.37653783341938 3.24560189011685 H -2.05913587680273 -6.77134582991591 1.54433894028640 C -2.45508621921619 -2.31991202884966 2.05353348797940 C -1.00567215774043 -1.98708203210555 1.62813148471027 C 0.02751122297032 -1.96239524147189 2.75550615124952 C 1.42779574474100 -1.73943024435718 2.18268377798059 C 2.51325247267728 -1.76957108932569 3.24466356695188 Cl 2.73749335861357 -3.42730115837889 3.89399305532824 C -2.96742547413005 -1.25802414999737 3.03674968878869 C -3.09616047854826 0.14280494105447 2.44118172540367 C -4.03959223620069 0.12463081958229 1.24380006450720 C -3.55682501148176 -0.88210092408515 0.20620091849061 C -3.38713202173860 -2.27344280975337 0.81329592215261 C -7.19886684355457 -4.24173969342389 3.50860127555508 C -7.71772615583956 -5.45609735401307 4.33685996691297 C -6.90457637834670 -5.73121452878841 5.59827300453487 C -7.09358660545417 -7.15039685024422 6.14099383209914 C -8.51511146490555 -7.37852413004568 6.63153185450479 Cl -8.66828957101393 -9.00862770146242 7.38685307674344 C -7.26093712516409 -2.99427601238720 4.40672411807754 C -6.96442700264486 -1.71252532671943 3.63073410052672 C -7.98966201709778 -1.50591617390601 2.52162776656184 C -7.96330211948383 -2.71349848233055 1.59302344342163 C -8.24248118470172 -3.98596469264149 2.38875332041858 C -2.60054143468832 -5.44358697213787 6.48626845913004 C -3.72137382188004 -5.40716102547668 7.56253330415321 C -3.33452294195972 -4.93870445810437 8.96414908143669 C -4.54897495973681 -4.95044139421835 9.89389661920550 C -4.20174449584667 -4.50755814228640 11.30520202285693 Cl -3.09973236181738 -5.68497629001239 12.11076187890280 C -1.58696952514409 -6.54205027132015 6.88001862678998 C -0.31120370755307 -6.44874799042670 6.04799815462764 C 0.47665289316606 -5.18459070016391 6.41386263385905 C -0.43585077682431 -4.13578488942401 7.05096685737045 C -1.82011188944480 -4.10569781521833 6.40212106501009 H -0.67714351382472 -2.69002382474928 0.86223118114989 H -1.01272050662752 -1.00492851513099 1.15857927980065 H 0.01356483120689 -2.89766657682715 3.31558852960605 H -0.19172544177643 -1.15160824460077 3.45068003807198 H 1.64793184344475 -2.49683164372874 1.42716786771831 H 1.47164224322600 -0.76173587607743 1.69619466711285 H 2.26492681984821 -1.13711935756878 4.09685687208497 H 3.47972752391243 -1.47595275787028 2.83501184310602 H -3.96707913736079 -1.58302942548077 3.33525451064455 H -2.31274804677988 -1.23161289130473 3.90917540835997 H -2.12174117035096 0.52647004796333 2.13804608502455 H -3.48635616954069 0.81893383442651 3.20527455936018 H -4.09841926319896 1.11891907645931 0.79671509917809 H -5.04293177950532 -0.15045674929942 1.57499812960807 H -2.61246982007981 -0.54275112137584 -0.22283010058045 H -4.27762503647995 -0.94076024600900 -0.61310283205546 H -3.00954692648836 -2.93978736269062 0.03501637990734 H -4.36577061331162 -2.64520164289285 1.13992134705846 H -8.75621828059843 -5.26316239142361 4.60492226830796 H -7.71245713770239 -6.34571924600968 3.70413064177965 H -7.18727227761519 -5.02680182416805 6.38116440989443 H -5.83743680302786 -5.57818089859931 5.36058961227843 H -6.41179688754244 -7.31035425455889 6.97746190625801 H -6.86158623802918 -7.88878879568906 5.37157343885133 H -9.23727654847250 -7.35402523633438 5.81812246731238 H -8.79337371258048 -6.65799970136164 7.39937360491098 H -6.57587974705080 -3.11897371619805 5.24353364804719 H -8.27097884322847 -2.92881325950110 4.81583546263120 H -6.97349905309592 -0.85204071660371 4.30430210981984 H -5.97825454847765 -1.80044219938768 3.16599473706223 H -7.76584116388377 -0.59458045810124 1.96316661581744 H -8.98749514528303 -1.39442044214351 2.95254835885762 H -6.98497896524799 -2.77049583465771 1.11207613105522 H -8.71574103765633 -2.60484882089632 0.80884800334285 H -8.33238707865109 -4.84213069531340 1.72123484636741 H -9.21358444044132 -3.86972428722297 2.87513495748348 H -4.52940672658128 -4.76852121702422 7.18993649088094 H -4.12381511736606 -6.41918075888801 7.64437767391651 H -2.57912882892030 -5.59768558869666 9.39030193683531 H -2.92162447560884 -3.92992818775677 8.93783097991319 H -4.97638309543966 -5.95391342786213 9.92986531698494 H -5.31678253743162 -4.26905785125025 9.51946870007602 H -3.67870793092355 -3.55178119271077 11.31063640355008 H -5.08937280717309 -4.44939439924480 11.93398816284592 H -2.03080314953625 -7.53401932728105 6.81248292843403 H -1.31942769500022 -6.40185070058282 7.92588696155487 H -0.56593704994657 -6.41887685779730 4.98767701613942 H 0.30416523925002 -7.33589753327060 6.21029684110492 H 1.27945535053141 -5.42835671043590 7.11276687477887 H 0.94601923741883 -4.77477613365908 5.51910886293867 H 0.02393046839948 -3.15039158812552 6.95096621360323 H -0.53814348223821 -4.33337287539080 8.11866307660092 H -2.38390706887265 -3.31708875559357 6.89734355695533 H -1.70244383196114 -3.85615741431666 5.33820053485006 N -4.30800306276928 -2.52433043214832 5.49313322436515 H -4.97684977162636 -1.79081558719060 5.25576947903082 H -3.40872171613782 -2.05567393640159 5.61003325448236 H -4.57433447781419 -2.87001365339970 6.41753727040003 114 energy: -142.535285651887 gnorm: 0.000604080466 xtb: 6.5.1 (b24c23e) N -2.58429915338391 -3.64160525557949 2.68075610868311 C -1.81225765075359 -4.65139177448828 1.97208231019392 C -2.26889909517930 -6.05895678308781 2.35098340140433 N -3.69435029157004 -6.01880049005057 2.66609542673079 C -4.49639073335969 -5.87173702857217 1.45805393564543 C -5.88180131173239 -5.36226361227730 1.84574905571663 N -5.83521224043589 -4.49687350161556 3.02118459087370 Mo -4.02308479319166 -4.34176613010513 3.89126339448416 N -3.25407728595878 -5.66416261174597 5.18494020610096 C -3.46376506151932 -7.05998705651787 4.84269074461994 C -4.09992646357170 -7.17843080509762 3.45417231904155 H -4.11542812552383 -7.55864375248938 5.57653717432538 H -2.51603082690088 -7.61334967929724 4.83417666684298 H -5.18911905490049 -7.16354710485651 3.53763474607066 H -3.79744187279039 -8.11623632703530 2.96872204575866 H -6.28696363581223 -4.82793054583167 0.97706570267654 H -6.54396823887843 -6.22325406472089 2.02379991134686 H -4.00667178037135 -5.13548121699644 0.81786245064573 H -4.57065006207970 -6.81955995803361 0.90787613805256 H -0.74227723518955 -4.57199211785894 2.20430666244742 H -1.91080484091652 -4.52053582326445 0.88477655085529 H -1.73273885602935 -6.37918241928551 3.24455959428040 H -2.05897282606466 -6.77137738668100 1.54254963456909 C -2.45466409718928 -2.32095901239011 2.05138925288417 C -1.00513698161834 -1.98692639610959 1.62694346692119 C 0.02653670650652 -1.95789854234120 2.75558060051730 C 1.42694188298045 -1.73249095034118 2.18415257858149 C 2.50983012157123 -1.74346324297661 3.24895054849859 Cl 2.73593269189254 -3.38990885889011 3.92574211117363 C -2.96959410196981 -1.25848833764628 3.03267260201474 C -3.09948678318960 0.14133875736555 2.43495359551180 C -4.04194502764082 0.12031612780139 1.23687917343817 C -3.55660025676881 -0.88664498103006 0.20077575176341 C -3.38533927039320 -2.27689767728298 0.80990963446524 C -7.19711506458369 -4.24127784277946 3.50988361881286 C -7.71584358383021 -5.45839405130634 4.33446564511218 C -6.90542823497722 -5.73409143541002 5.59749616517402 C -7.09545290630777 -7.15324799756437 6.13998111988723 C -8.51695338035231 -7.38045092256873 6.63144158468794 Cl -8.66992592292487 -9.00908025773223 7.38994445288535 C -7.26070816928137 -2.99653678336879 4.41196748724615 C -6.96549965592731 -1.71157110323767 3.64075140427965 C -7.99001296451978 -1.50245777270004 2.53151995256616 C -7.96069618125703 -2.70694243487339 1.59906303883898 C -8.24030412821909 -3.98218338517024 2.39021701666295 C -2.60166302571382 -5.44899094186019 6.48580947222001 C -3.72212357095077 -5.40809396433893 7.56258923147610 C -3.33377659104989 -4.93614823585926 8.96267811797861 C -4.54723101161185 -4.94368635996929 9.89377361070377 C -4.19904293532872 -4.49102170346260 11.30165085808857 Cl -3.09406004470356 -5.66112236036665 12.11389627912775 C -1.59253201422725 -6.55103830996110 6.88127689136727 C -0.31574445794128 -6.46352060360504 6.05030528754073 C 0.47667688522557 -5.20254980088187 6.41707200240798 C -0.43250817228812 -4.14976206151546 7.05247880474889 C -1.81561495805383 -4.11430654404283 6.40140862865687 H -0.67446504503658 -2.69114548895446 0.86311582907720 H -1.01310824538023 -1.00587403165666 1.15509129119640 H 0.01406327435815 -2.89224329817985 3.31720426360380 H -0.19553563220548 -1.14650974924231 3.44915528995845 H 1.65391242288690 -2.49632919927202 1.43717300851512 H 1.46602887718021 -0.75949901741363 1.68779367408473 H 2.25852994883086 -1.09767303525119 4.09010277121121 H 3.47662946231916 -1.45485043650452 2.83648642120511 H -3.96908011329700 -1.58452706135401 3.33090400851650 H -2.31576304135312 -1.22982967395137 3.90566122349577 H -2.12531757559974 0.52560116223769 2.13183556211520 H -3.49092337450228 0.81819912239348 3.19775330153026 H -4.10211736160114 1.11399868129222 0.78865029120135 H -5.04506158071488 -0.15613265904160 1.56755665416265 H -2.61245040847812 -0.54619914281182 -0.22780704743531 H -4.27656579364656 -0.94751102442838 -0.61911321817492 H -3.00589445189992 -2.94345762424452 0.03275658847000 H -4.36380008417462 -2.64954391537708 1.13586466701344 H -8.75549846438548 -5.26840807568975 4.60002056163409 H -7.70676738196296 -6.34681908546835 3.70015671211472 H -7.18976030029103 -5.02995030809969 6.37998625118399 H -5.83792744175439 -5.58107878807460 5.36198886899052 H -6.41342007201705 -7.31373186721707 6.97619674415277 H -6.86431349480550 -7.89182906421092 5.37047685012384 H -9.23947858942613 -7.35727890233896 5.81825229450060 H -8.79496094522605 -6.65851984799733 7.39813028185001 H -6.57662086206225 -3.12257554020547 5.24943681157655 H -8.27135323649399 -2.93379527618993 4.82009194399471 H -6.97653344569994 -0.85378386746983 4.31770096657676 H -5.97893358220850 -1.79592421763699 3.17628556017706 H -7.76691582418846 -0.58894501736966 1.97642162245814 H -8.98843452164148 -1.39389746038837 2.96169968417071 H -6.98126745834481 -2.76154151324982 1.12007365527430 H -8.71151462289297 -2.59643442689209 0.81361847638655 H -8.32935897879528 -4.83601439984261 1.71966238246886 H -9.21180881012383 -3.86795732662177 2.87619103279414 H -4.52991829005318 -4.76984665676247 7.18895714353643 H -4.12551686522469 -6.41948411498172 7.64731572917403 H -2.57866549083257 -5.59465094637518 9.39007675020137 H -2.91976960782977 -3.92790302883927 8.93318501800959 H -4.97315407737475 -5.94743756453009 9.93670064994786 H -5.31643123330338 -4.26585961239989 9.51595926843865 H -3.67762999232352 -3.53445020877666 11.30020268317518 H -5.08598483600149 -4.43017825382730 11.93109147486586 H -2.04033988443060 -7.54112162868261 6.81364652099560 H -1.32573072872518 -6.41165651941626 7.92743015109456 H -0.56883921732632 -6.43294957059451 4.98961217965077 H 0.29568890358432 -7.35313499679104 6.21379349815694 H 1.27733418259149 -5.44942024385030 7.11730947332864 H 0.94927066171450 -4.79487747956058 5.52302479706040 H 0.03153433819645 -3.16632767910855 6.95300706922638 H -0.53729628746269 -4.34661628484601 8.12004824365061 H -2.37660537736554 -3.32248968636576 6.89466656335146 H -1.69523710033053 -3.86637975352429 5.33741655909840 N -4.30320171569241 -2.52817754740581 5.49193525248922 H -4.97381035410875 -1.79548722975940 5.25650105846515 H -3.40425205608208 -2.05842140738635 5.60747815402598 H -4.56712657616167 -2.87526477764189 6.41649372423948 114 energy: -142.535295050661 gnorm: 0.000397181498 xtb: 6.5.1 (b24c23e) N -2.58300710892356 -3.64205339752618 2.68097928157326 C -1.80988260397451 -4.65210241525127 1.97384213270243 C -2.26841784461510 -6.05981304048879 2.35041817149228 N -3.69400184938479 -6.01864195766499 2.66509757796189 C -4.49541414018218 -5.86959136054217 1.45674744296804 C -5.88025833985970 -5.35777151836865 1.84377545626665 N -5.83351430737929 -4.49483506477627 3.02113933984647 Mo -4.02174478719676 -4.34216948834754 3.89133252317973 N -3.25578355764232 -5.66630174007412 5.18474560712429 C -3.46615278968591 -7.06182339571244 4.84138543924793 C -4.10096884672675 -7.17870956598608 3.45196634434993 H -4.11924196188480 -7.56047222367267 5.57396105980466 H -2.51890588164243 -7.61603237638801 4.83387368370387 H -5.19028670162083 -7.16307417758581 3.53398517371208 H -3.79868162503390 -8.11647565869557 2.96625800822847 H -6.28324689429330 -4.82067766621819 0.97578039498394 H -6.54434190325513 -6.21773936199715 2.01918640588441 H -4.00393515521879 -5.13407056110907 0.81708742650744 H -4.57127045481160 -6.81693741430646 0.90595535751217 H -0.74042689195517 -4.57336401561760 2.20895013659929 H -1.90550803343982 -4.52050412312863 0.88642660494580 H -1.73313096963564 -6.38234147329720 3.24367310887286 H -2.05879605059904 -6.77103193289049 1.54082733214864 C -2.45436006494700 -2.32189221336324 2.05030883403609 C -1.00496263096762 -1.98690751586242 1.62616337125640 C 0.02572634653340 -1.95448237566785 2.75562792890995 C 1.42613416239827 -1.72741399763944 2.18502169976340 C 2.50688079812802 -1.72606580769817 3.25166297590813 Cl 2.73393404021298 -3.36441897978868 3.94686806965171 C -2.97075833822166 -1.25862618084001 3.02999046365902 C -3.10135622411248 0.14029233630763 2.43022677352280 C -4.04394240290864 0.11693206168812 1.23233097072598 C -3.55768129269741 -0.89107377293386 0.19767683686872 C -3.38500419767810 -2.28029593988708 0.80870544057316 C -7.19535761901381 -4.24033695068822 3.51053447448267 C -7.71380876985434 -5.45914739248988 4.33296878326555 C -6.90391486369659 -5.73622121206715 5.59600662296473 C -7.09463713185497 -7.15571605496754 6.13740516197517 C -8.51571699892321 -7.38191454332095 6.63071427568263 Cl -8.66919014013381 -9.01080157693210 7.38848412466617 C -7.26022489516579 -2.99724404890476 4.41496667289731 C -6.96610602972054 -1.71006762708618 3.64701517504187 C -7.99044966054522 -1.49942602671558 2.53796783968412 C -7.96001971438184 -2.70202009953892 1.60315512268957 C -8.23870528234935 -3.97928843777507 2.39134716270686 C -2.60334593925649 -5.45249990970956 6.48586338027906 C -3.72346673730440 -5.40831955968824 7.56310837124575 C -3.33350029720672 -4.93433134907982 8.96217905838087 C -4.54612643779709 -4.93800713652762 9.89439720898208 C -4.19690693308781 -4.47969495989046 11.30008076814897 Cl -3.08985423340655 -5.64539727243922 12.11580727568141 C -1.59777216941039 -6.55766835800631 6.88170168328622 C -0.32002919630721 -6.47370658688452 6.05202478165519 C 0.47588626181676 -5.21507665757899 6.41927566673848 C -0.43089611038114 -4.15949768563732 7.05343223264773 C -1.81327981156976 -4.12012569090698 6.40100721311592 H -0.67277355103102 -2.69211751573712 0.86392432526957 H -1.01390562627886 -1.00676736938399 1.15243222553189 H 0.01427927407531 -2.88797665185273 3.31873151614494 H -0.19831896885063 -1.14240931159428 3.44775914283615 H 1.65762159993377 -2.49564234066245 1.44410678580250 H 1.46219073317107 -0.75783839860058 1.68173306269783 H 2.25328295335063 -1.07154022874142 4.08501982727586 H 3.47399898926798 -1.44062916426758 2.83779155135648 H -3.97025416607501 -1.58483559202014 3.32781868501065 H -2.31771110476244 -1.22818372158089 3.90348029494064 H -2.12746105379705 0.52461374280392 2.12639277888457 H -3.49307223216443 0.81811013179307 3.19202887603303 H -4.10514530464191 1.10994187594064 0.78276267901225 H -5.04672236493998 -0.16006202836611 1.56352258567918 H -2.61401634307615 -0.55027497812749 -0.23166217832826 H -4.27778486026020 -0.95391951620461 -0.62193365949192 H -3.00500691126742 -2.94760274929585 0.03248431911656 H -4.36312186674664 -2.65319085581398 1.13531278474647 H -8.75371346679803 -5.27039600566369 4.59825515089904 H -7.70366202605394 -6.34651434066665 3.69725902135822 H -7.18813587436073 -5.03273256071720 6.37908024475525 H -5.83637532416850 -5.58348177559383 5.36092478724543 H -6.41164245620297 -7.31755432286233 6.97259643442027 H -6.86526555636665 -7.89394989308625 5.36702081867000 H -9.23937837323847 -7.35743773284249 5.81855034622009 H -8.79195422918412 -6.66017773720119 7.39826612838815 H -6.57720528169355 -3.12405081698828 5.25323699776136 H -8.27140436249813 -2.93632588523261 4.82214409995258 H -6.97861503596079 -0.85409730521897 4.32622549738726 H -5.97941933734459 -1.79164962625160 3.18250128504913 H -7.76764613732969 -0.58476923007220 1.98470600808663 H -8.98903867881021 -1.39221364570390 2.96795961143954 H -6.98056213313473 -2.75484519091522 1.12408473268611 H -8.71088556966081 -2.59038539788927 0.81793393007687 H -8.32686651616668 -4.83144868342926 1.71862027578707 H -9.21039936924419 -3.86709122500123 2.87736103866664 H -4.53074363135845 -4.76972437475005 7.18911031934325 H -4.12817021995431 -6.41901035743016 7.64978355417967 H -2.57911399736888 -5.59309860297099 9.39042375980643 H -2.91794568038697 -3.92678752249575 8.93056383277748 H -4.97221124052905 -5.94139937294641 9.94163231184224 H -5.31547496218512 -4.26151299471857 9.51469762833288 H -3.67661348137609 -3.52265054507320 11.29455736592256 H -5.08327564402815 -4.41744559016207 11.93014717880181 H -2.04860800804467 -7.54637497177738 6.81370564481624 H -1.33120796085530 -6.41902944733754 7.92797501756315 H -0.57231318582305 -6.44225538331341 4.99122518207623 H 0.28863551871850 -7.36512123729301 6.21582405288580 H 1.27501441325092 -5.46420265667667 7.12044265714075 H 0.95068034299816 -4.80884282998635 5.52570919398640 H 0.03609775959513 -3.17747830530704 6.95421594425748 H -0.53717660827828 -4.35574829092255 8.12094706073198 H -2.37218532683330 -3.32606214102001 6.89298082968955 H -1.69110158852005 -3.87338985287554 5.33697034745534 N -4.29980126927086 -2.53211401792924 5.49080862154391 H -4.97106270573524 -1.79990857828505 5.25555700483834 H -3.40079537645668 -2.06206016886178 5.60502070179306 H -4.56249040241095 -2.87905125870767 6.41573534809973 114 energy: -142.535303245025 gnorm: 0.000428519643 xtb: 6.5.1 (b24c23e) N -2.58202973218933 -3.64276197473649 2.68240267450080 C -1.80736927239434 -4.65272235803353 1.97674088090670 C -2.26796592189550 -6.06070997570738 2.35023146949653 N -3.69378201749713 -6.01878582860336 2.66410955336962 C -4.49454096391068 -5.86787836746555 1.45546727094282 C -5.87886870426652 -5.35395640573936 1.84206054033906 N -5.83186696697248 -4.49284071670113 3.02087316542651 Mo -4.02079420842617 -4.34355181820487 3.89204159571784 N -3.25738997822686 -5.66866771551919 5.18513393470382 C -3.46857889823067 -7.06370321428874 4.84023082329578 C -4.10193547031501 -7.17921695891184 3.44994059282066 H -4.12274155073103 -7.56253812072898 5.57169133239123 H -2.52179494427088 -7.61858452600752 4.83320253588813 H -5.19134643860838 -7.16317339772633 3.53061919629497 H -3.79954243731066 -8.11687172293557 2.96404840693517 H -6.28005640201726 -4.81476818808526 0.97452208416479 H -6.54456752156634 -6.21297112392203 2.01564610954919 H -4.00127230056499 -5.13302143959806 0.81644065721073 H -4.57178772470108 -6.81479676925543 0.90413301788770 H -0.73857097348688 -4.57475348228678 2.21526933015569 H -1.89955386211244 -4.52008662771677 0.88923744041065 H -1.73374692662386 -6.38603440376659 3.24308192301011 H -2.05852206980983 -6.77037573015873 1.53925114989872 C -2.45464878982605 -2.32305920668454 2.05031038828200 C -1.00559870887411 -1.98728686039465 1.62576726319562 C 0.02455373744255 -1.95107986366464 2.75560199124804 C 1.42523616411162 -1.72401170381976 2.18582245020872 C 2.50414646293856 -1.71247974354697 3.25416623982900 Cl 2.73152752433694 -3.34445050786067 3.96279410046714 C -2.97168546208168 -1.25875469806398 3.02854710258407 C -3.10271989299999 0.13920732626040 2.42653366992684 C -4.04590598986814 0.11350057694932 1.22915442681452 C -3.55981251642268 -0.89598993117904 0.19583251889870 C -3.38581626285938 -2.28403821151911 0.80907299588555 C -7.19354919109937 -4.23869825001091 3.51090823097673 C -7.71147116127670 -5.45868767910647 4.33197239383653 C -6.90054924716118 -5.73815131922640 5.59378789513437 C -7.09201457201103 -7.15822023794040 6.13344622448841 C -8.51249506936375 -7.38310982209609 6.62907866350958 Cl -8.66743547561472 -9.01361751656914 7.38303157771465 C -7.25864221368641 -2.99676030528832 4.41700292012180 C -6.96602502296390 -1.70807418919839 3.65113119004166 C -7.99094133231346 -1.49658031732782 2.54276883699465 C -7.96090278377739 -2.69783746792962 1.60620281545745 C -8.23743777282129 -3.97677631116681 2.39236754786097 C -2.60500009734017 -5.45553057164120 6.48644565283408 C -3.72503506722208 -5.40800935974601 7.56377033670027 C -3.33354032787476 -4.93264195182160 8.96204235026736 C -4.54564257276553 -4.93250058817440 9.89499049386203 C -4.19509297104984 -4.47095415157106 11.29920811541259 Cl -3.08633601498169 -5.63382083425760 12.11657356580850 C -1.60203594479409 -6.56272863061327 6.88295571574731 C -0.32404048930540 -6.48179564698455 6.05345008076473 C 0.47463326943413 -5.22498586853758 6.42084495803238 C -0.43006795557632 -4.16710921051919 7.05402786977373 C -1.81193770703004 -4.12495545657053 6.40080781483604 H -0.67199607896534 -2.69360319639933 0.86518968000257 H -1.01551050067499 -1.00814801473786 1.14999773992033 H 0.01384348489723 -2.88330032393630 3.32084241845804 H -0.20083067805159 -1.13767232900771 3.44574819318780 H 1.65982467749411 -2.49599425868990 1.44994275086780 H 1.45938025621712 -0.75746916436001 1.67673048928372 H 2.24818571272756 -1.05137207663169 4.08137556045114 H 3.47166024026530 -1.42926388494955 2.83964701109347 H -3.97124749726076 -1.58475884562798 3.32612964100004 H -2.31918126622455 -1.22658485701474 3.90236205769070 H -2.12911896229987 0.52329308969272 2.12155061328450 H -3.49418965159794 0.81820078019079 3.18742384798588 H -4.10787267003302 1.10571057502717 0.77797040712997 H -5.04835860719352 -0.16338498949415 1.56137848675549 H -2.61674463849221 -0.55530300858661 -0.23488609694893 H -4.28055983373193 -0.96079475914373 -0.62305758749116 H -3.00608542460999 -2.95252985846769 0.03373653278258 H -4.36343679550048 -2.65678610797192 1.13729166868361 H -8.75095156771831 -5.26984811547356 4.59870468703327 H -7.70239829303899 -6.34506013662059 3.69488435238806 H -7.18335556102404 -5.03564513647776 6.37821638333040 H -5.83321844184172 -5.58585788057014 5.35785240968807 H -6.40768897196868 -7.32227812836282 6.96712934981482 H -6.86509802925125 -7.89560046130325 5.36149962387111 H -9.23772825023328 -7.35515720971540 5.81839489062269 H -8.78583307235207 -6.66276783683347 7.39903818628581 H -6.57582881260615 -3.12410790334516 5.25543332586972 H -8.26993813168041 -2.93700523221611 4.82409199661638 H -6.97931380652021 -0.85339933159789 4.33195585769128 H -5.97954810825791 -1.78755278546988 3.18605177615713 H -7.76845881936014 -0.58128473114951 1.99046458652059 H -8.98931267646747 -1.38988098141504 2.97327028880280 H -6.98222611453381 -2.74921401924968 1.12547094481170 H -8.71312811384823 -2.58553737305503 0.82235934426369 H -8.32482718131087 -4.82766283613050 1.71795541487959 H -9.20908732984673 -3.86664009047231 2.87888042687226 H -4.53149697883427 -4.76867600820713 7.18936399931715 H -4.13134790292709 -6.41789054507651 7.65196696154655 H -2.58014865163462 -5.59213854648493 9.39090359846909 H -2.91610090759007 -3.92593583773526 8.92871199165942 H -4.97295226699940 -5.93517474288445 9.94503468234018 H -5.31435962905580 -4.25592990422368 9.51421690941464 H -3.67568926180313 -3.51354376227205 11.29118902047365 H -5.08087178045088 -4.40806594846095 11.93000764670252 H -2.05514538507840 -7.55036374535085 6.81509451444953 H -1.33554141601995 -6.42443339375067 7.92925831422147 H -0.57609510518994 -6.44962907251907 4.99264238519014 H 0.28251725636005 -7.37459173436575 6.21727247956798 H 1.27267503389838 -5.47580878530355 7.12259561241007 H 0.95094692934001 -4.81995366491394 5.52753156292599 H 0.03912091486232 -3.18619121684231 6.95464252531516 H -0.53740019545057 -4.36265291324770 8.12154604681672 H -2.36913494702899 -3.32912759068479 6.89179586833170 H -1.68850155444936 -3.87941109344728 5.33665642629334 N -4.29684700254569 -2.53454878458722 5.48903732058323 H -4.96801902141716 -1.80211597755203 5.25407479628169 H -3.39736194156676 -2.06513201442882 5.60232411229653 H -4.55884293063269 -2.88137392222840 6.41419788286453 114 energy: -142.535310597148 gnorm: 0.000420578973 xtb: 6.5.1 (b24c23e) N -2.58074327341269 -3.64344385516402 2.68442537331954 C -1.80481643721291 -4.65368446522699 1.98061606271290 C -2.26762733664158 -6.06192672749163 2.35097262172270 N -3.69368988544820 -6.01915906796052 2.66392808784569 C -4.49347768933669 -5.86639694144231 1.45478872463486 C -5.87743088970039 -5.35052174824850 1.84047594841877 N -5.83038672572231 -4.49056457086174 3.02012546560067 Mo -4.02027547991003 -4.34409874234231 3.89242496152517 N -3.25911291637070 -5.67099364779307 5.18488946582131 C -3.47098168829028 -7.06585354538456 4.83939954330757 C -4.10308321756468 -7.18014891568448 3.44837958124701 H -4.12632282166691 -7.56456977233318 5.56989126370974 H -2.52467308777682 -7.62154650748205 4.83309251783510 H -5.19259120760492 -7.16374762867931 3.52772327464398 H -3.80051185648226 -8.11758507051345 2.96214612200207 H -6.27707789079780 -4.80975677665839 0.97320439436321 H -6.54451812794590 -6.20870209654816 2.01267133374902 H -3.99843459279067 -5.13214859162437 0.81646544751854 H -4.57189072775229 -6.81291361295078 0.90294284194738 H -0.73676235868791 -4.57659796164865 2.22288175321408 H -1.89327784227316 -4.51998413667563 0.89302163910403 H -1.73457669588082 -6.39010594495090 3.24345275257955 H -2.05843669127951 -6.77004104665904 1.53857104998968 C -2.45480004266318 -2.32434954160041 2.05069755705847 C -1.00625111230814 -1.98770962191780 1.62541507120401 C 0.02299421026309 -1.94691442156879 2.75594095151497 C 1.42392989081143 -1.72101476824436 2.18637819454786 C 2.50092412356596 -1.70029094073207 3.25662136950223 Cl 2.72924702346203 -3.32601373071348 3.97898235920722 C -2.97275411087110 -1.25909605916430 3.02742043738544 C -3.10431443215517 0.13791534948897 2.42324783931129 C -4.04809202158333 0.10985447360919 1.22638254239317 C -3.56238112824596 -0.90136697424979 0.19452928627750 C -3.38715187356094 -2.28806900950977 0.81036617656068 C -7.19187822100653 -4.23689793608340 3.51107098524789 C -7.70952782691696 -5.45744210592696 4.33141768247172 C -6.89643237032999 -5.73985026141753 5.59117037011438 C -7.08846824729001 -7.16079894888555 6.12831761552522 C -8.50816412758337 -7.38442698846546 6.62658263356841 Cl -8.66507658601915 -9.01758415743955 7.37443671328087 C -7.25636473232647 -2.99595098783196 4.41849134913402 C -6.96527365322070 -1.70614752921760 3.65389290661267 C -7.99160975819983 -1.49363952703934 2.54702668909279 C -7.96253157723436 -2.69374330502865 1.60893686314624 C -8.23667500348525 -3.97406583056468 2.39367473618886 C -2.60669968398340 -5.45845637644177 6.48640221877254 C -3.72654652539397 -5.40756569815281 7.56379536956546 C -3.33392952998182 -4.93093006471608 8.96141262621196 C -4.54551756283196 -4.92683409982723 9.89503536745299 C -4.19356524276996 -4.46304475481455 11.29822277539083 Cl -3.08325566498839 -5.62393810024814 12.11620848041911 C -1.60620652036069 -6.56743932843361 6.88400328387322 C -0.32781814617771 -6.48930112372050 6.05478335298971 C 0.47343056349301 -5.23411061158406 6.42210180396770 C -0.42945282018910 -4.17398836659209 7.05412548416506 C -1.81085787215370 -4.12956541087969 6.40007681145023 H -0.67113340324925 -2.69554880487064 0.86695083170069 H -1.01748650851246 -1.00988614878717 1.14696631432249 H 0.01229653223863 -2.87710025430247 3.32461521707813 H -0.20337470501386 -1.13104984558256 3.44288682912720 H 1.66100999567406 -2.49766050344526 1.45612163613942 H 1.45708601624212 -0.75780155025568 1.67074973417322 H 2.24254296479195 -1.03272108346551 4.07802343251735 H 3.46874269675599 -1.41875369043776 2.84159067763462 H -3.97226521668762 -1.58497582777694 3.32505788393205 H -2.32055779676146 -1.22522519869948 3.90134805159363 H -2.13098372629017 0.52182709740512 2.11722810773965 H -3.49565870177691 0.81802259363409 3.18322642144179 H -4.11057967223617 1.10122172442200 0.77343973212297 H -5.05028091399210 -0.16669570799126 1.55969919861414 H -2.61987188758537 -0.56106579363740 -0.23771585207231 H -4.28387452842426 -0.96814181990176 -0.62355279350859 H -3.00794356935308 -2.95801174691270 0.03603863417734 H -4.36429068122259 -2.66048675111333 1.14042310016634 H -8.74827345719899 -5.26783482944406 4.60055408038011 H -7.70271321564710 -6.34274732016411 3.69278943096133 H -7.17708497176775 -5.03856927459363 6.37746773704850 H -5.82939995754104 -5.58802860143898 5.35364371797626 H -6.40253023665182 -7.32765786491509 6.96011755482373 H -6.86443008340998 -7.89693314003648 5.35431013041201 H -9.23529410301122 -7.35149289575980 5.81775931035306 H -8.77784199541007 -6.66647234673349 7.40010391725421 H -6.57229981171347 -3.12421392366533 5.25579327113612 H -8.26710096372565 -2.93702150349451 4.82713542763517 H -6.97864107325471 -0.85243461968724 4.33592511967183 H -5.97928679844144 -1.78389877954655 3.18762983277050 H -7.76977681384054 -0.57774184058640 1.99540625657839 H -8.98948831325342 -1.38743897094433 2.97881696252001 H -6.98505415672820 -2.74375057847980 1.12561432794081 H -8.71683312701738 -2.58085066560623 0.82714641658728 H -8.32337991026121 -4.82393786767205 1.71793106579304 H -9.20811404997238 -3.86601786851913 2.88110665172952 H -4.53181501519392 -4.76716157151733 7.18869436840630 H -4.13483947157081 -6.41651571882793 7.65338945981024 H -2.58171619476600 -5.59129459848091 9.39098888233602 H -2.91447008699798 -3.92511732203461 8.92656292471666 H -4.97466897915524 -5.92862720734770 9.94715310054595 H -5.31314480988213 -4.24947965532447 9.51336660379028 H -3.67477327248134 -3.50531154968848 11.28818592770329 H -5.07869379877822 -4.39968328386272 11.92992491501559 H -2.06137429117880 -7.55414583956043 6.81620175690430 H -1.33976685469806 -6.42946861187936 7.93038414586501 H -0.57962614447150 -6.45664583598879 4.99393666381510 H 0.27684749410700 -7.38334273842159 6.21878543175692 H 1.27041760261413 -5.48636555967805 7.12451918600395 H 0.95133073668346 -4.83049886109454 5.52894040436592 H 0.04174651288954 -3.19408509254474 6.95435632625037 H -0.53779678099783 -4.36860651482819 8.12170949140615 H -2.36666053802715 -3.33213492908924 6.89001179487680 H -1.68633982562328 -3.88521216130327 5.33579584539111 N -4.29319565057553 -2.53600585294131 5.48931175647490 H -4.96328026990378 -1.80286450173164 5.25341229827659 H -3.39277710174974 -2.06795908256264 5.60103257971219 H -4.55515209314407 -2.88081917610309 6.41521563764759 114 energy: -142.535316492242 gnorm: 0.000383460876 xtb: 6.5.1 (b24c23e) N -2.58012331148109 -3.64438691320989 2.68687659163840 C -1.80270109422949 -4.65468867691827 1.98489446052712 C -2.26775909858829 -6.06299708065165 2.35259854087106 N -3.69416477147250 -6.01940648020186 2.66412135194819 C -4.49281338380185 -5.86519106504205 1.45439039619192 C -5.87650524603247 -5.34773469441298 1.83920817449235 N -5.82911612233010 -4.48871001215994 3.01951750645539 Mo -4.01999090642582 -4.34508824127661 3.89406121975768 N -3.26022388322273 -5.67347537041678 5.18542974617535 C -3.47355598860959 -7.06788156072178 4.83910269130121 C -4.10470777409590 -7.18074621655074 3.44744274594755 H -4.12996160383101 -7.56614197952411 5.56892335641702 H -2.52791775439910 -7.62470163689371 4.83337803613572 H -5.19425994783142 -7.16402220820965 3.52578170008812 H -3.80214802795006 -8.11787845071971 2.96063528589939 H -6.27494484909374 -4.80588234895684 0.97199532894185 H -6.54469332941814 -6.20526323667473 2.01044919009099 H -3.99619642345069 -5.13143697350860 0.81676536485136 H -4.57195943018093 -6.81142962293365 0.90219994674362 H -0.73535885856959 -4.57827790293025 2.23074579444784 H -1.88769399059763 -4.52034230753088 0.89715946422706 H -1.73597248889400 -6.39337337200482 3.24499034546520 H -2.05860283292859 -6.77004151757086 1.53928467853808 C -2.45551670706805 -2.32597750528967 2.05146672015361 C -1.00748544201663 -1.98844986409040 1.62532550651326 C 0.02108827289504 -1.94230463511456 2.75625091538686 C 1.42249933335957 -1.71867195957418 2.18702972243011 C 2.49821862537378 -1.68997495666262 3.25835915243870 Cl 2.72661815544176 -3.31059234725977 3.99158560330547 C -2.97376452315696 -1.25983348462477 3.02701756572407 C -3.10611562349086 0.13624922479536 2.42081098039649 C -4.05018166070307 0.10625213219388 1.22419143692916 C -3.56488647705477 -0.90670232482511 0.19378511202416 C -3.38878062475632 -2.29228085802448 0.81183639017948 C -7.19043373619261 -4.23483975212748 3.51093346345658 C -7.70800528344994 -5.45566289770880 4.33079173352582 C -6.89248349424836 -5.74099611397815 5.58830523023968 C -7.08414547845500 -7.16311253561206 6.12242070518487 C -8.50260949196117 -7.38646136514094 6.62397340505334 Cl -8.66074840087960 -9.02343414044840 7.36322299215060 C -7.25309630085526 -2.99464642972878 4.41941183253274 C -6.96394307135050 -1.70413423507642 3.65529414706391 C -7.99212102012275 -1.49101894036257 2.55023855710144 C -7.96440796014474 -2.69016212678662 1.61083310412837 C -8.23615034117595 -3.97153832230482 2.39461872167860 C -2.60794106360575 -5.46117158452882 6.48693100897759 C -3.72816430861690 -5.40715823924462 7.56370584073366 C -3.33451690844538 -4.92952940990530 8.96067588630627 C -4.54592122468889 -4.92157409821392 9.89449794896163 C -4.19232091729816 -4.45679174392425 11.29701546400632 Cl -3.08155993856737 -5.61729674145989 12.11481769583889 C -1.60948991298981 -6.57168433349312 6.88503370792045 C -0.33067101594793 -6.49582477069955 6.05616201838450 C 0.47256381812001 -5.24182719824711 6.42323109263287 C -0.42884818072057 -4.17976180587207 7.05405643584438 C -1.80985016558746 -4.13372928159101 6.39940456033972 H -0.67080019352716 -2.69820571856058 0.86939817153363 H -1.02004567831526 -1.01224557664871 1.14360511590272 H 0.00995557041816 -2.86982680733374 3.32927027785560 H -0.20587781266297 -1.12319020853932 3.43911958245884 H 1.66121072786224 -2.49963237195093 1.46201235732938 H 1.45546302431236 -0.75875926585256 1.66540441082137 H 2.23808403124253 -1.01756115953041 4.07518131408834 H 3.46635936814083 -1.41016027514432 2.84290429871236 H -3.97303282916000 -1.58589042164639 3.32518702706436 H -2.32150509568260 -1.22441312514426 3.90081869964036 H -2.13298506912531 0.52010525545361 2.11408610497055 H -3.49757443989504 0.81729750520232 3.17989488355354 H -4.11279603317842 1.09689040349003 0.76965685672607 H -5.05228763648555 -0.16970387645024 1.55826977657403 H -2.62282157288915 -0.56690582781969 -0.23981790262471 H -4.28698893137884 -0.97510785566278 -0.62361360937444 H -3.01017126483203 -2.96368743692447 0.03844929340623 H -4.36554540111975 -2.66416150439390 1.14363148556774 H -8.74579424762374 -5.26464202512963 4.60266710330670 H -7.70424563601735 -6.34010302482004 3.69086998491908 H -7.17119245181690 -5.04133294179257 6.37674592007535 H -5.82586994622170 -5.58882546561346 5.34897497078547 H -6.39609238035060 -7.33293496441422 6.95185740804270 H -6.86310978782218 -7.89740508190827 5.34579716795331 H -9.23218696051607 -7.34749909676179 5.81765650657780 H -8.76813757267051 -6.67220302664420 7.40231099680571 H -6.56646162824340 -3.12385613461649 5.25451708970558 H -8.26268547651112 -2.93602326020256 4.83086205612121 H -6.97646218614902 -0.85096410935021 4.33804258822404 H -5.97871388494044 -1.78111128546263 3.18741837658085 H -7.77147444071617 -0.57448228858745 1.99913778881036 H -8.98931824023668 -1.38550556769825 2.98381074162534 H -6.98813421413307 -2.73916346104563 1.12501234674705 H -8.72071546903704 -2.57689638804976 0.83100564917722 H -8.32261011431927 -4.82073918246165 1.71796993337027 H -9.20727699168795 -3.86491201045293 2.88301776528885 H -4.53208427392545 -4.76562590232539 7.18757223086113 H -4.13836146249485 -6.41523037248814 7.65437017325480 H -2.58362298043818 -5.59091863575265 9.39098472796372 H -2.91296567256248 -3.92464415289883 8.92447720562245 H -4.97748424323471 -5.92229389173578 9.94792362470708 H -5.31205857919847 -4.24276495291373 9.51231902830704 H -3.67324630790042 -3.49917694050485 11.28554647842627 H -5.07677445703548 -4.39255126806145 11.92960875164068 H -2.06629292392673 -7.55767339003459 6.81731687020618 H -1.34319783193684 -6.43382828652853 7.93146359887862 H -0.58228325822390 -6.46295549293624 4.99527676726300 H 0.27251583554279 -7.39082099140773 6.22044266732188 H 1.26863823525298 -5.49502267461609 7.12634619701306 H 0.95176511527599 -4.83953324523037 5.53012038522323 H 0.04386634511941 -3.20066744125819 6.95370294441686 H -0.53801986135827 -4.37340266521420 8.12172791807569 H -2.36454051530334 -3.33503644836280 6.88844573572910 H -1.68467224414081 -3.89044404814901 5.33497153940143 N -4.29057461564609 -2.53414038650095 5.48984547738527 H -4.95872692322047 -1.79915526041783 5.25447948950787 H -3.38871116722382 -2.06868877892202 5.60036114927865 H -4.55247016227197 -2.87763667737625 6.41626392645685 114 energy: -142.535319588366 gnorm: 0.000300935953 xtb: 6.5.1 (b24c23e) N -2.57990301082697 -3.64482222388123 2.68813366011483 C -1.80179688670238 -4.65537545516724 1.98737321193358 C -2.26797243284394 -6.06360194214752 2.35417791804069 N -3.69453843938321 -6.01932365374543 2.66492172053831 C -4.49244662877806 -5.86444250371490 1.45481010058237 C -5.87618244425539 -5.34645945530578 1.83893481825502 N -5.82913660328077 -4.48747521941463 3.01914890205420 Mo -4.02049269101618 -4.34474931417617 3.89476258985142 N -3.26051396704238 -5.67442022574925 5.18521173107889 C -3.47507812528929 -7.06871360056094 4.83917080238639 C -4.10585966032895 -7.18094211522737 3.44734402144161 H -4.13213373275986 -7.56621722700420 5.56892342922032 H -2.53002799785896 -7.62654297714236 4.83365614960990 H -5.19540733212866 -7.16402722947308 3.52537197623028 H -3.80332121027121 -8.11785309110023 2.96011837907095 H -6.27413040879235 -4.80443360316180 0.97157364391520 H -6.54478101588613 -6.20374689838714 2.00990538277984 H -3.99510133999803 -5.13090227290444 0.81754741803008 H -4.57169894103878 -6.81060464719762 0.90252760732161 H -0.73481864142755 -4.57924636343553 2.23500504638482 H -1.88504559092707 -4.52100697524630 0.89952657615798 H -1.73686013844083 -6.39475027093516 3.24667145276597 H -2.05893204774518 -6.77043627199010 1.54065524363391 C -2.45599043014115 -2.32690771271646 2.05173622792890 C -1.00818273119646 -1.98903258978582 1.62513329573850 C 0.01980767060498 -1.93911811925516 2.75640099400305 C 1.42166817800935 -1.71806611562810 2.18731383822415 C 2.49652647948780 -1.68478266267766 3.25953460900835 Cl 2.72481152846143 -3.30276078157752 3.99885604400950 C -2.97447819309133 -1.26034525238152 3.02664054799046 C -3.10752842090051 0.13525318324210 2.41959511200970 C -4.05152455378883 0.10402382129210 1.22292591095953 C -3.56627821067227 -0.90960194274179 0.19314762887493 C -3.38957173059518 -2.29458120056192 0.81235052270779 C -7.19023139927305 -4.23343359776121 3.51093275518636 C -7.70771831202609 -5.45430187567536 4.33066836770991 C -6.89078728497157 -5.74135051452045 5.58684017678384 C -7.08145865055527 -7.16441694524093 6.11873398360060 C -8.49910520980921 -7.38847654030596 6.62216096494332 Cl -8.65729506034708 -9.02842906117180 7.35478711388871 C -7.25122063370119 -2.99354683077559 4.41984741085272 C -6.96277482031651 -1.70308156915712 3.65543438320959 C -7.99243386200070 -1.48965805104122 2.55181520392512 C -7.96547217897555 -2.68818238331145 1.61158818576618 C -8.23627428890406 -3.96987673781812 2.39511680173130 C -2.60815519539574 -5.46255117089262 6.48667884408684 C -3.72850520925647 -5.40688169363502 7.56313495344608 C -3.33495800676039 -4.92881402185656 8.95990929682249 C -4.54650988382159 -4.91869414459569 9.89349854776524 C -4.19209188825111 -4.45393036551982 11.29588209788719 Cl -3.08222157328823 -5.61532673391470 12.11360861042547 C -1.61078095067445 -6.57371016083800 6.88578116255234 C -0.33173130510540 -6.49940931018585 6.05700318196956 C 0.47253723678331 -5.24594660872615 6.42368818614769 C -0.42812970174675 -4.18277251159122 7.05373727183683 C -1.80902545988405 -4.13579740155832 6.39890330394173 H -0.67042257498254 -2.70022714256383 0.87107283308886 H -1.02154759753780 -1.01402312483492 1.14107099290903 H 0.00797271757577 -2.86460516336778 3.33266303867476 H -0.20734155544593 -1.11746151072951 3.43615518670076 H 1.66096297659138 -2.50205483504775 1.46571804855097 H 1.45484417875934 -0.76034095825420 1.66173634136412 H 2.23560068831203 -1.00920478570547 4.07371252023797 H 3.46492277884368 -1.40638891888867 2.84373723214119 H -3.97341857617178 -1.58684776676917 3.32542103189083 H -2.32192295259376 -1.22406443591914 3.90018374719913 H -2.13449943440304 0.51926467043941 2.11269751234458 H -3.49933830264238 0.81659821251474 3.17822803376930 H -4.11413547878150 1.09432061427809 0.76764190602441 H -5.05365948689360 -0.17166161028043 1.55716819394341 H -2.62445793005288 -0.56989891226830 -0.24106368089237 H -4.28864116410424 -0.97893710994848 -0.62395266117567 H -3.01100152793742 -2.96659717115532 0.03946091348883 H -4.36612238448418 -2.66639411570108 1.14482621569195 H -8.74491289672785 -5.26231652533647 4.60408222510784 H -7.70583873548583 -6.33831400891515 3.69012739319388 H -7.16884284859076 -5.04294309094285 6.37662320579074 H -5.82444244599692 -5.58825722874202 5.34656499101217 H -6.39206712958371 -7.33601496289367 6.94669780094768 H -6.86188193382962 -7.89715438861047 5.34024491198507 H -9.23017388291366 -7.34545723557478 5.81743587867427 H -8.76234091764109 -6.67724534881054 7.40400758374807 H -6.56255325743913 -3.12337470284398 5.25317608652373 H -8.25986319216900 -2.93468339838579 4.83346931447682 H -6.97383774274625 -0.84990878467561 4.33819482002118 H -5.97819962786484 -1.78062116407093 3.18630798463599 H -7.77293444281443 -0.57263139120853 2.00106447844268 H -8.98914062854712 -1.38490020245191 2.98676849584279 H -6.98968499448142 -2.73685501808455 1.12478671320393 H -8.72259250685547 -2.57470664114723 0.83258341835458 H -8.32288212807200 -4.81891276271183 1.71825141393941 H -9.20713673237212 -3.86363350070716 2.88414220152105 H -4.53162354893492 -4.76481681809476 7.18611481242338 H -4.13964470557420 -6.41452429520294 7.65427051431293 H -2.58491171584029 -5.59078927419055 9.39079451816810 H -2.91222274473473 -3.92446932672293 8.92310018481173 H -4.97967748691165 -5.91873893153655 9.94719767193276 H -5.31155073553886 -4.23877925188796 9.51098412433562 H -3.67204979245781 -3.49678614115795 11.28391710360471 H -5.07627308776440 -4.38859462548197 11.92875366089384 H -2.06836310023145 -7.55936056007581 6.81833351113002 H -1.34462412636256 -6.43573842964673 7.93226665624048 H -0.58305642094953 -6.46688085143097 4.99601482325195 H 0.27062426786723 -7.39487853170480 6.22187166044843 H 1.26817697645645 -5.49951259790138 7.12718037281893 H 0.95237219355895 -4.84443769792642 5.53054584603385 H 0.04551628214546 -3.20417019686048 6.95297086661765 H -0.53765340685583 -4.37582074613295 8.12148445007088 H -2.36323178167661 -3.33642374580697 6.88743458851855 H -1.68359594817350 -3.89302646601662 5.33439780849958 N -4.28853888276384 -2.53237680523046 5.49250506456931 H -4.95566738548002 -1.79677358839336 5.25624837730657 H -3.38610649709679 -2.06785405863006 5.60209500217540 H -4.55078834341144 -2.87390149975410 6.41954074108854