138
TiO2_46_solution
  Ti  -7.28000522871139     -3.36587621280313     -0.17289479358686
  Ti  -7.13969519782753      0.00066827311877      0.02955652201478
  Ti  -7.12561547189027      3.40969698789726     -0.16325396053989
  Ti  -3.57965322377105     -3.63506093313995      0.23646077320482
  Ti  -3.55331454363213      0.02096030932705      0.10630353100917
  Ti  -3.55033000672172      3.81179319014390      0.14591593236504
  Ti  0.19881428745780     -3.60517741852829      0.28943878670147
  Ti  -0.01560733948028      0.04024523975730      0.24168650419167
  Ti  0.07311822334989      3.76741039543236      0.24282956886836
  Ti  3.99142730007207     -3.29138519321495     -0.05649318346926
  Ti  3.70763972990074      3.67509010596196      0.10735880781355
  Ti  -7.10231653175378     -1.97241352057741      2.71732103390060
  Ti  -7.39625286051158      4.99776546966310      2.88015735376239
  Ti  -3.47268929715250     -2.06820333406729      2.57599787829951
  Ti  -3.38440064747700      1.66284596416017      2.57858302476658
  Ti  -3.60116459852043      5.30713017573115      2.53341392059538
  Ti  0.14983307732477     -2.10624808064291      2.67491641490355
  Ti  0.15692690651029      1.68373026314209      2.71703428772996
  Ti  0.17898008436535      5.33503693723469      2.58464886523940
  Ti  3.72332764594971     -1.70647383073716      2.98897560250226
  Ti  3.74068507380682      1.70035109999830      2.79430199723042
  Ti  3.88121034919803      5.06554030369925      2.99897696973605
  Ti  -5.37018104384629     -1.72681066188492      5.09546327512732
  Ti  -5.03590001867343      1.99318350015987     -4.79414136485336
  Ti  -4.99218461764084      2.13844721373840      5.45774798898200
  Ti  -5.43627717223843      5.47138976050647      4.90002243628331
  Ti  -1.73061313416240     -1.86533979109350      5.13444347045801
  Ti  -1.82611929300918      1.87724985033452     -4.54317730019753
  Ti  -1.43802399324973      2.13889196920529      5.39872363237555
  Ti  -1.68025250744466      5.73745506987888      4.86009748544564
  Ti  1.90180254097239     -1.86089627893906      5.31847054230529
  Ti  1.51798093234674      1.80472214080940     -4.50008839547617
  Ti  2.02128947072731      1.95957963029406      5.72789475750771
  Ti  1.96395347861705      5.42234992421924      5.05891845125565
  Ti  -5.36579144769202     -3.72401871489896     -2.23564718412938
  Ti  -5.42509447105645     -0.26210699347248     -2.90186402212287
  Ti  -4.91372799125616     -0.10706258316395      7.32460446378824
  Ti  -5.30612552000701      3.55952841726660     -2.49240115136338
  Ti  -1.71951419173612     -4.03997232510742     -2.03786981456014
  Ti  -1.96495661429284     -0.44161750323994     -2.57673799352064
  Ti  -1.57110042700587     -0.17987151696359      7.36631500610337
  Ti  -1.67095287742493      3.56327802715023     -2.31175442848764
  Ti  2.03562359399475     -3.77439069800380     -2.07722155958663
  Ti  1.59334048938062     -0.44133951340254     -2.63219799434902
  Ti  1.63590475664806     -0.29518205419124      7.62165414388071
  Ti  1.97592925788370      3.42303127138599     -2.26966718611880
  O   -7.42224782231043     -3.45031639888333      1.66764686341755
  O   -7.62607012497428     -0.55449698239446      1.79836674256808
  O   -8.04011508583748      3.68638563471681      3.54991737648556
  O   -3.69994020870140     -3.89862818247769      1.96286235914899
  O   -3.34966380029990     -0.15798794396753      2.12231466098722
  O   -3.25868207859101      3.63308850917786      2.14447714802524
  O   0.39418862425485     -3.87504274678175      2.04002742989858
  O   -0.03823328040536     -0.08025604720595      2.23431046548370
  O   -0.13596483784098      3.63346336585778      2.27318055911225
  O   4.16984995154376     -2.97728221525331      1.82780801057678
  O   4.35683646568215     -0.00659361142226      2.73029164046081
  O   4.45642047884364      3.50489369542686      3.34067918396371
  O   -7.85759653415755     -1.80649233189400     -0.51321726948980
  O   -7.75440886118877      1.70880774198800      0.09690603367458
  O   -7.57334374306411      4.68261433412213      0.99559836699334
  O   -3.26384945566232     -1.93489543695361      0.54674380253241
  O   -3.36273623148353      1.78561116359031      0.58194652059682
  O   -3.79451104170404      5.57950145274703      0.78314513337528
  O   -0.14544349310529     -1.93139400457455      0.67705135346251
  O   -0.04691450255813      1.86219784451585      0.68974181127742
  O   0.29898665784617      5.60193555901620      0.86115478399718
  O   4.63584060997366     -1.98049236059594     -0.72633892055962
  O   4.22639230254214      2.25536316116403      1.02728646514493
  O   4.03163293925666      5.15138781637628      1.15969979486507
  O   -7.02779152221215     -4.27846185165293     -1.85103899129158
  O   -6.81631842247602      0.05243969999347     -1.98284252261231
  O   -7.04680450442465      3.83028966869524     -1.94068532655900
  O   -3.61063855542822     -4.42244526769889     -1.75919509778152
  O   -3.76633092943137     -0.32661499086746     -1.81796542754205
  O   -3.22223743550351      0.00866051245452      8.04631366411201
  O   -3.54880068490518      4.07114022433031     -1.86454705094111
  O   0.18503199432503     -4.30324295898470     -1.74297707501113
  O   -0.07059908597793     -0.59275960347540     -2.96322665896443
  O   0.01120195460113     -0.38364876029998      8.33121478725938
  O   0.15639543194004      3.99872058762964     -1.79616510064839
  O   3.61072742179442     -4.42377369331597     -1.67054137448095
  O   3.74175988750731      3.61561208453279     -1.73750277127392
  O   -7.13497424143773     -1.92211353524484      4.56293738469455
  O   -7.01082404321536      6.12448252117040      4.49928749151435
  O   -3.55523450152786     -2.30877174783732      4.61961855429979
  O   -3.41077178575530      2.08309519805860     -5.50314893580021
  O   -3.32819732921649      2.29207982504060      5.79298225718745
  O   -3.58603771243125      6.00083697844318      4.56546802562818
  O   0.14703430270426     -2.37261235037423      4.68609927520095
  O   -0.17329802304455      1.69051200124178     -5.22103839150171
  O   0.36632836040936      2.02355323742740      4.63673538533586
  O   0.20932062999026      6.12215892175372      4.58262605697111
  O   3.64227846938632     -2.13094353291927      4.76516352732289
  O   3.41027398011170      1.64542590810277      4.80677249133953
  O   3.62672475365472      5.97684052543771      4.67730068524108
  O   -5.38865156374520     -2.19731677317393     -3.07664386128481
  O   -5.49959239598306     -1.82954046889941      6.90025166927784
  O   -4.84037075156333      1.82007963330338     -2.92418236156841
  O   -5.71294705880720      1.43897424095940      7.19047061055566
  O   -1.90028156520854     -2.41693258584314     -2.50223475763256
  O   -1.67883981308438     -2.05226085098550      6.88433210769779
  O   -1.70979420719054      1.77984062580082     -2.60218748913397
  O   -1.03207866036533      1.68178979857809      7.02672057541295
  O   2.19964099033839     -2.19066334054043     -2.85216277080899
  O   2.10102666530404     -2.04103049217372      7.09067024041941
  O   1.44697796617271      1.70464302992972     -2.59651668648629
  O   2.30397423691112      1.38729154087532      7.49966943170573
  O   -5.70375448537839      0.31003069346903     -4.67348870304456
  O   -4.83942720424431     -0.00846969361708      5.42221340027012
  O   -5.50325556692571      3.73800904413421     -4.26581870497674
  O   -5.60030647634741      3.88617925362396      5.67344473046173
  O   -2.36104363883820      0.01499502959810     -4.20770138051029
  O   -1.69375168347025     -0.08188531229799      5.42413394458013
  O   -1.71787094796593      3.75175371152482     -4.06047988530342
  O   -1.49868694746712      4.11386567902281      5.32268818846338
  O   2.31374198926601      0.25742988863146     -4.36763809667441
  O   1.43529969639376     -0.12178985025272      5.75227368362857
  O   2.10357482350138      3.52805520264048     -4.07363161997705
  O   1.98477611142577      3.89515995266249      5.89922093648675
  O   -5.29942495792621     -1.82771120932180      2.90437108106449
  O   -4.82758001654807      1.90430866486647      3.58584267952927
  O   -5.39691537407631      4.92110064168798      3.09203963226106
  O   -1.67659287883649     -2.13328850368308      3.07129388783651
  O   -1.78847363398157      1.75762999589734      3.42045400207751
  O   -1.70008217944926      5.71573841194411      2.99670258417559
  O   1.91061494340309     -1.60475187267076      3.03189559013415
  O   1.99443458770373      1.72695755447023      2.55574951940105
  O   1.99196312882288      4.89890598318478      3.22057442931821
  O   -5.39174981123580     -3.19812597261625     -0.39814951944573
  O   -5.39441595345559     -0.02639220649636      0.26417966014620
  O   -5.31294633853716      3.31112051991804     -0.20902542075925
  O   -1.70100195018765     -4.01709523311358     -0.17407000501226
  O   -1.61409436716433     -0.05682239792635     -0.59926183563158
  O   -1.72445750092718      3.84351140192607     -0.24883084908948
  O   1.99323174891978     -3.21884100977514     -0.27155391159376
  O   1.43060512872025     -0.20797366282987     -0.75989981323968
  O   1.90464564421459      3.54141898748682     -0.07985818641645

74
S1_ground_vacuum
  Ru  1.51423819777933      0.02773107447981     -0.05753192882892
  N   1.90388911725464      1.01344333556360      1.73573984235433
  N   3.49643998380114      0.02271857668376     -0.06189961033189
  N   1.89563547582746     -0.95633580765737     -1.85335879887308
  N   1.10467676785938      1.82202037362673     -1.03707987161583
  N   -0.48020012979534      0.02594824857646     -0.04949639256642
  N   1.11996938941113     -1.76616630781807      0.92864826821045
  C   1.00675218155409      1.49630292871756      2.61058727787914
  C   1.38170876704600      2.14257113238321      3.78698088179549
  C   2.74112500676238      2.29546889962182      4.06830467948523
  C   3.67815978271928      1.79632229546686      3.16297918427990
  C   3.24105323140267      1.15704676285087      1.99996401417103
  C   4.14947525319443      0.59307424120472      0.98234815392668
  C   5.54330845542021      0.59335168339323      1.00616584680175
  C   6.24176801266842     -0.00249689766402     -0.05267110935700
  C   5.54293103702876     -0.58487355625495     -1.11819552776342
  C   4.14578888655635     -0.55797555403267     -1.10106117478059
  C   3.23144985156991     -1.10957915298201     -2.12065049687973
  C   3.65976231553510     -1.74636996630000     -3.28845264258878
  C   2.71693504379445     -2.23250213261572     -4.19469972762257
  C   1.35941139804525     -2.06971406262880     -3.90982544062976
  C   0.99273637007569     -1.42688754604690     -2.72909955756796
  C   1.99965436654698      2.70163374925754     -1.51557435464238
  C   1.62303600158714      3.88199505264449     -2.15321141572836
  C   0.26307817729080      4.16155463579020     -2.30165222993979
  C   -0.67134004943390      3.25085983458105     -1.80705595388289
  C   -0.23429515564147      2.08358005051893     -1.17586096006694
  C   -1.14003918543173      1.05867796428354     -0.61509608393946
  C   -2.53844995346474      1.07393157350948     -0.62216657826484
  C   -2.52512034211083     -1.03208840786359      0.53876845019749
  C   -1.13181314456813     -1.01261115948962      0.52394282944646
  C   -0.21633123126660     -2.03215574847658      1.07994274638427
  C   -0.64325627022242     -3.19821826965725      1.72003003788279
  C   0.29879137343645     -4.10272356674418      2.21139894760891
  C   1.65630935469416     -3.81839513437555      2.05053837117548
  C   2.02258454907964     -2.63977931361009      1.40399173040434
  C   7.74427571500995      0.01455454867582      0.01596626103236
  O   8.34643140018255      0.52126398947282      0.92628777348657
  H   -0.04431570595544      1.35582375566135      2.35085517098169
  H   0.61529096308951      2.51769720500073      4.46716828027764
  H   3.06993642974019      2.79718150408625      4.98067455481843
  H   4.74552662281402      1.90313106984106      3.35899890055531
  H   6.11709020410806      1.03806301382696      1.82020118186845
  H   6.09624020672648     -1.04586879360107     -1.93553282832994
  H   4.72548776650730     -1.86093741450225     -3.48855334170584
  H   3.03948081780898     -2.73154425925297     -5.11075310414931
  H   0.58841843627384     -2.43437221364412     -4.59053446031052
  H   -0.05651876782671     -1.27884946185825     -2.46624946433434
  H   3.05155801695550      2.44341937183160     -1.37869544943136
  H   2.38829675048747      4.56565419816858     -2.52434685185583
  H   -0.06796579770695      5.07702877069629     -2.79622526938220
  H   -1.73864134324406      3.44757715946984     -1.91105586537467
  H   -3.06340105472097      1.90863457884728     -1.08085148257645
  H   -3.04740715175540     -1.86865637937016      1.00102003777809
  H   -1.70873637943133     -3.39892619291396      1.83449563973540
  H   -0.02452541099530     -5.01687435049038      2.71345669676455
  H   2.42739710519090     -4.49675811195980      2.41929037410411
  H   3.07225558958368     -2.37779032224923      1.25776623654334
  O   8.30444570729649     -0.59063805996436     -1.03606037824372
  H   9.27330853061252     -0.54876515164329     -0.93856461792478
  C   -3.26357086919101      0.01991534237219     -0.04127704971254
  C   -4.79485270836585     -0.02117563719201     -0.02253220271907
  C   -5.26472550716159     -1.28594590410658     -0.77665798730462
  C   -5.27403332965010     -0.07928344490895      1.44568757355198
  C   -5.41115022534751      1.21424772591306     -0.69632980680848
  H   -4.92926498016608     -1.27230235443270     -1.82537327916786
  H   -4.89451056083841     -2.21147776368027     -0.30962296156173
  H   -6.36410627087594     -1.33311463807801     -0.77316542814851
  H   -4.94342227851367      0.80710909618083      2.00920639855419
  H   -6.37353129002307     -0.10865344932686      1.47682206371496
  H   -4.90687680295481     -0.97558045137671      1.96864710669646
  H   -6.50757726053214      1.14239061546508     -0.66144384775476
  H   -5.13046806933754      2.14784946549706     -0.18386714028725
  H   -5.12486138379974      1.29291311460855     -1.75694283951290

74
S1_ground_solution
  Ru  0.12929901583907      0.01536545365414     -0.00842215208126
  N   0.50879242805233      0.99663019553796      1.78150953221712
  N   2.10382268167363      0.01191471436201     -0.00892652231813
  N   0.50753244826941     -0.96329707801967     -1.79988814835110
  N   -0.27882137389873      1.80486692864303     -0.98466488220239
  N   -1.86223408363533      0.01112624282170     -0.00139830356017
  N   -0.26028597212200     -1.77660059595709      0.97080126523698
  C   -0.39750151217418      1.47750818592216      2.64714038111862
  C   -0.02900133680139      2.12645120178551      3.82354872466072
  C   1.32808546243332      2.28247213751269      4.11225650689131
  C   2.27323855479689      1.78435470240366      3.21597042150861
  C   1.84340890889670      1.14207176864469      2.05214659668418
  C   2.75404813851612      0.57838191634809      1.03783925907077
  C   4.14679269825860      0.57511012714545      1.06750548958903
  C   4.84687007673767     -0.02007116882791      0.00885489608108
  C   4.14928711270259     -0.59742472977588     -1.06161138432024
  C   2.75415723275214     -0.56744486147538     -1.04742666891939
  C   1.84189879011602     -1.11808783345513     -2.06799913784009
  C   2.26841282247793     -1.75775001688267     -3.23463182726856
  C   1.32108615266719     -2.24285537176048     -4.13577528775192
  C   -0.03530575314481     -2.07720699151052     -3.84934813612899
  C   -0.40080296994746     -1.43182520737843     -2.67012568343486
  C   0.62176966418365      2.67705676697681     -1.46454604508111
  C   0.24615521848816      3.85450034025366     -2.10745176376796
  C   -1.11265035390080      4.13629082348598     -2.25834885959681
  C   -2.05173394871489      3.23258319454791     -1.76148549170762
  C   -1.61623072209902      2.06808701793303     -1.12462021033414
  C   -2.52095061476253      1.04496493997435     -0.56247925006155
  C   -3.91894317564851      1.06328013937778     -0.56620787826320
  C   -3.90367122911255     -1.05131449771996      0.58565339889408
  C   -2.51073608409677     -1.02873669173558      0.56903051749486
  C   -1.59454804720505     -2.04681585168805      1.12278837399984
  C   -2.01818247388363     -3.21359509575726      1.76326765561167
  C   -1.06992688394841     -4.11232168677123      2.25164080653707
  C   0.28592376689355     -3.82348997143395      2.08835983764907
  C   0.64935974682070     -2.64415819057588      1.44214007116417
  C   6.34004582645689     -0.01748516182735      0.07122153343857
  O   6.97305301943292      0.47620616016705      0.97732612974914
  H   -1.44636429795706      1.33437329648833      2.38146147348798
  H   -0.80235559016133      2.50039798819171      4.49647070419410
  H   1.65039725869604      2.78706033683968      5.02541232916404
  H   3.33979424246720      1.89303268128935      3.41532496584893
  H   4.69917710687808      1.02045502036883      1.89415108004562
  H   4.68868976205252     -1.06097933418402     -1.88575680949020
  H   3.33411127826850     -1.87416293545025     -3.43376320974824
  H   1.64128418535789     -2.74462685557918     -5.05122570711086
  H   -0.81025432856034     -2.44077679892019     -4.52612089576995
  H   -1.44897171306460     -1.28125749957127     -2.40572970392733
  H   1.67249321879222      2.41630294301338     -1.32579584643447
  H   1.01536472346963      4.53267048116909     -2.48045162041338
  H   -1.44130391938559      5.04988587768273     -2.75809903036344
  H   -3.11928458846027      3.42757380664206     -1.86723852875561
  H   -4.43579758221585      1.90506198044835     -1.02058482988078
  H   -4.41975553622648     -1.89350583550877      1.04452126969445
  H   -3.08364290958737     -3.41453118783317      1.87849891127229
  H   -1.38928587142428     -5.02762286773883      2.75428199679677
  H   1.06208074917921     -4.49764457811771      2.45415699490113
  H   1.69746705613768     -2.37841781179751      1.29374788307946
  O   6.90396279396124     -0.62150996922723     -0.98119634505110
  H   7.87438740281003     -0.58275086857344     -0.87152368525633
  C   -4.63695997375382      0.00523954547869      0.01182476093048
  C   -6.16921656243780     -0.03650418842898      0.03613147139591
  C   -6.64505348189706     -1.29739007960384     -0.71660695767808
  C   -6.64535786464343     -0.09973706083534      1.50310344181391
  C   -6.78910323947802      1.19938215711269     -0.63113646391407
  H   -6.31206906518877     -1.27964321447838     -1.76676130031849
  H   -6.26502167593866     -2.22065610938546     -0.25288412863204
  H   -7.74582795342527     -1.34545946030604     -0.70746669360992
  H   -6.31224976114261      0.78689734216228      2.06610389095202
  H   -7.74610692215625     -0.13243573051700      1.53870643127270
  H   -6.26645064389681     -0.99492675145117      2.01961070971698
  H   -7.88668081101701      1.12437049566537     -0.59262328467988
  H   -6.50090505582809      2.13070540577299     -0.11885059439622
  H   -6.49814532660789      1.28415203221091     -1.68991491512705

74
S1_oxidized_vacuum
  Ru  0.10576088163181      0.03307989004514     -0.00843052853420
  N   0.55199769510310      1.12368229475303      1.70840424967996
  N   2.13011894077460     -0.02495747894639      0.00169278296417
  N   0.51864872327599     -0.83033160235303     -1.85893816798716
  N   -0.31498850438094      1.82744326868900     -0.98650515875272
  N   -1.88245057854068      0.01202334365890      0.01265465463879
  N   -0.23072753645394     -1.78062698853979      0.99259732891865
  C   -0.34721192113337      1.72564168807571      2.50765351020250
  C   0.02682655992332      2.37567036086153      3.68184450526366
  C   1.37939850679309      2.41349749840902      4.03048517229551
  C   2.31693135163486      1.80386090964677      3.19143271254301
  C   1.88484012303070      1.16299872343517      2.03025765517077
  C   2.78328680472513      0.51559448790553      1.05533111336331
  C   4.17529985297315      0.43918058279192      1.11466680846483
  C   4.86233186937189     -0.19734101539551      0.07247942196921
  C   4.16001960880571     -0.73401620875374     -1.01429881380670
  C   2.76478442972493     -0.62887316337998     -1.02653147588236
  C   1.84611841966411     -1.09342003649956     -2.08428102627297
  C   2.25397951927597     -1.72939539517977     -3.25695389468146
  C   1.29918601741250     -2.09661070277577     -4.20969644873009
  C   -0.04718790721165     -1.80989401620891     -3.97047193783196
  C   -0.39735681350116     -1.16958706718487     -2.78381071953526
  C   0.57365335974007      2.71152255527215     -1.46681507555924
  C   0.18150882518741      3.88898030305256     -2.10280159011622
  C   -1.18203393365782      4.15544843899646     -2.24508232135375
  C   -2.10966490726911      3.23640080142348     -1.74736899994755
  C   -1.66005454965550      2.07386865756843     -1.11847349261778
  C   -2.55345538769014      1.03924952772541     -0.55553988257847
  C   -3.95028080697516      1.03017495981575     -0.56089775507478
  C   -3.89458903714184     -1.08618979022056      0.60590614382517
  C   -2.50655834401266     -1.04369118210074      0.59065596995423
  C   -1.56938370847375     -2.05324158357840      1.14757850453782
  C   -1.98193606604057     -3.21736727134880      1.79303635827113
  C   -1.02574358697849     -4.11272755404013      2.28601345942579
  C   0.32973510089804     -3.82156827387357      2.12095224643758
  C   0.68461679230966     -2.64310764174686      1.46757205009946
  C   6.37175205008417     -0.25654568839822      0.18010471540970
  O   6.95338433779443      0.22180541203084      1.11508770359896
  H   -1.39225425643989      1.67352488267481      2.19695113251423
  H   -0.73480910697549      2.84429249085086      4.30797781383908
  H   1.70530361028984      2.91779749408886      4.94347289426974
  H   3.37875220381973      1.83168054915496      3.43981172953184
  H   4.75770238053521      0.85987943089640      1.93667601717822
  H   4.70917565935209     -1.21219754204969     -1.82554473491599
  H   3.31095710126428     -1.93514621171815     -3.43041418317783
  H   1.60678340213006     -2.59618937340807     -5.13154302020170
  H   -0.82177188979578     -2.07580695314928     -4.69231833854651
  H   -1.43677803068052     -0.92631162453266     -2.55642950489751
  H   1.62901632484668      2.46409196227649     -1.33568675393110
  H   0.93823027714066      4.58083032838460     -2.47769089589469
  H   -1.52266337607289      5.06889208455576     -2.73839339954727
  H   -3.17878039475432      3.42638638524582     -1.84869470516208
  H   -4.49660811657585      1.85236762312426     -1.01793920415974
  H   -4.40851012308635     -1.92886507761376      1.06625436017627
  H   -3.04406836455194     -3.43169347334039      1.91552887884913
  H   -1.34110513156576     -5.02743069387790      2.79393625374360
  H   1.10573524148730     -4.49402244859168      2.49143361229591
  H   1.73196070891737     -2.37483338673261      1.31675535756167
  O   6.91513433881030     -0.88237090133748     -0.85963270924943
  H   7.88666220238718     -0.90162033253262     -0.76092660776300
  C   -4.65484877879716     -0.04094582797596      0.02155996193136
  C   -6.17858014388672     -0.11236924952314      0.03557750661812
  C   -6.61007622576842     -1.38573145548202     -0.73414436358264
  C   -6.65467416053409     -0.20234765324045      1.50639717519501
  C   -6.82062044272841      1.11576235760768     -0.62654440885461
  H   -6.27487292319243     -1.35426559463561     -1.78231987143741
  H   -6.22608417661023     -2.30822410999720     -0.27214668090137
  H   -7.70812949171762     -1.45264760571187     -0.73313306444743
  H   -6.34708314879484      0.68276632154422      2.08432143401121
  H   -7.75329906455833     -0.25232249601904      1.52749362048349
  H   -6.27816677886632     -1.10170986793785      2.01733046960344
  H   -7.91461897849427      1.01787532488205     -0.59194521173517
  H   -6.56486995563124      2.05074111820709     -0.10332043130793
  H   -6.54066850500775      1.21006725667349     -1.68773054778986

74
S1_oxidized_solution
  Ru  0.10786892298803      0.03956209008912     -0.01945153549212
  N   0.53535925053909      1.12025164342180      1.69495097827853
  N   2.12376357538225     -0.00738826700666     -0.00282121729756
  N   0.51979905470178     -0.81169182911672     -1.86221013725378
  N   -0.31192737997095      1.82668976098543     -0.98916584598615
  N   -1.87659263936034      0.01222105173254     -0.00067477554411
  N   -0.21534709764049     -1.76765573100362      0.97585801701405
  C   -0.38116955422065      1.69943052852709      2.48634936253686
  C   -0.02153026791198      2.34178414370372      3.66833598180759
  C   1.32623739498995      2.39442478511811      4.02503081014495
  C   2.27967578467345      1.80575749658652      3.19189481915393
  C   1.86247041938685      1.16825717455309      2.02523295864890
  C   2.76778222222181      0.52821082424529      1.05440152318357
  C   4.15746560699933      0.44254267770400      1.12783377047660
  C   4.84549561884924     -0.19801675729417      0.09074158268766
  C   4.15067108769480     -0.72582027450250     -1.00418910987681
  C   2.75865242449814     -0.61117904765052     -1.02685720726577
  C   1.84431310610567     -1.07780505099177     -2.08484905358128
  C   2.24886879642706     -1.72547429866525     -3.25044252147113
  C   1.28802472697887     -2.09845090172328     -4.19238462689345
  C   -0.05528233751862     -1.80741469759616     -3.95404772732457
  C   -0.40326507770155     -1.15387092702897     -2.77493869410946
  C   0.58354745283887      2.70002025859873     -1.46993072762890
  C   0.19220640458651      3.87293490279704     -2.11222877500421
  C   -1.16911332611547      4.14076041824928     -2.25768372591391
  C   -2.10199068578598      3.23101724401859     -1.75809828929066
  C   -1.65387687770951      2.07302284699447     -1.12250072588936
  C   -2.54471839263965      1.04048122188403     -0.55851022002122
  C   -3.94174734669619      1.03443789980597     -0.55428876098885
  C   -3.87834262232650     -1.08982773839107      0.59911591520369
  C   -2.49087385834787     -1.04355199645630      0.57666977172591
  C   -1.54946254474233     -2.04806140263339      1.13033338093631
  C   -1.95444504218834     -3.21324151109829      1.77592744574554
  C   -0.98800149565027     -4.09653169859907      2.26582968821014
  C   0.36310414311306     -3.79599840871897      2.09933515529258
  C   0.71124568995127     -2.61627642726803      1.44560644867870
  C   6.34045767224831     -0.28721181281917      0.19627030135356
  O   6.96818937089634      0.17543186161950      1.11935367294543
  H   -1.42134713350499      1.63762296772612      2.16328905364484
  H   -0.79629912949666      2.79244462826940      4.29014653565054
  H   1.63903442467314      2.89502751760797      4.94366545117401
  H   3.33988339918221      1.84232176607689      3.44331696067188
  H   4.71019855272350      0.86172432669026      1.96790862762032
  H   4.68580582631701     -1.21139938031626     -1.81834551893611
  H   3.30464655470249     -1.93502560833189     -3.42173031164199
  H   1.59219605742246     -2.60831213660434     -5.10880719179759
  H   -0.83489999715929     -2.07681428332662     -4.66787471963271
  H   -1.43977943370285     -0.90161391814976     -2.54606768023570
  H   1.63639198226063      2.44655976600774     -1.33448096105033
  H   0.95335659961959      4.55779131790402     -2.48886344433074
  H   -1.50683858901752      5.05108603227820     -2.75721163320567
  H   -3.17134747694366      3.41654228877806     -1.86133789895634
  H   -4.47777193041887      1.86662245787494     -1.00335254796201
  H   -4.38062320045495     -1.93936665159292      1.05878646380061
  H   -3.01567093607849     -3.43090419270440      1.89770281817369
  H   -1.29565138127800     -5.01277880922837      2.77413332630387
  H   1.14725046124061     -4.45939103438836      2.46676891560075
  H   1.75530319719877     -2.33868798165525      1.29241105143198
  O   6.88810801012719     -0.93238171853090     -0.83529811709238
  H   7.85747550795093     -0.95962301395372     -0.70710033861230
  C   -4.63206020308156     -0.04019944853220      0.02590442498460
  C   -6.15978769415688     -0.11231269584231      0.05427949657348
  C   -6.60591711201401     -1.38004303564617     -0.70670869014149
  C   -6.62655126536815     -0.19622699856074      1.52390475717184
  C   -6.80684652087419      1.11435638502466     -0.60303526121223
  H   -6.27484236782463     -1.34735658126488     -1.75693131521589
  H   -6.20740762950277     -2.29817987334258     -0.24860655207697
  H   -7.70532805490067     -1.44819873199269     -0.69547013717502
  H   -6.30667224384271      0.69142724976273      2.09261494381595
  H   -7.72636714774217     -0.24619299100120      1.55853840712382
  H   -6.23398929390515     -1.09035426795144      2.03168450125946
  H   -7.90199771634280      1.01435489042234     -0.56010699808456
  H   -6.53695580220976      2.04794856167867     -0.08500196133066
  H   -6.52239523121902      1.21092103483825     -1.66250150571542

74
S1_double_oxidized_solution
  Ru  0.07638930723085      0.01325534891578     -0.00621015797090
  N   0.51981006153897      0.98314582036010      1.75361809798718
  N   2.12228262386254      0.01006878407854     -0.00923420984214
  N   0.51126903003930     -0.95745450579183     -1.76605521540532
  N   -0.25823883365528      1.79719933973338     -0.98647629949417
  N   -1.87236119720800      0.01017715844888     -0.00264571981873
  N   -0.24517206377791     -1.76787170157033      0.97925567927055
  C   -0.42263828056186      1.45017570490545      2.59574997121007
  C   -0.07136382886223      2.09767547995683      3.77425090852385
  C   1.28037416116893      2.26139011396946      4.08389247972975
  C   2.25257899385511      1.77450740342490      3.20787677404188
  C   1.85367954962787      1.13393996310253      2.03913141765789
  C   2.76351986625905      0.57565550493164      1.03187304539904
  C   4.15848329487315      0.57578373035876      1.06160700628201
  C   4.85064203080558     -0.01899713074432      0.00185091765655
  C   4.15683057768496     -0.59757907928748     -1.06636208992848
  C   2.75948640679158     -0.56676102470343     -1.04550357432477
  C   1.84434576355037     -1.11435363437121     -2.05482468149410
  C   2.23632584068970     -1.75225674617556     -3.22730209210190
  C   1.25940691245540     -2.23138914270955     -4.10259741232197
  C   -0.09061408404991     -2.06344734677819     -3.78843767413819
  C   -0.43544226769951     -1.41818236929074     -2.60692347455444
  C   0.66790571527392      2.64824900296254     -1.45549777432757
  C   0.30605326302150      3.82679980082363     -2.10238053706384
  C   -1.04833612956701      4.12261633630064     -2.26162104261433
  C   -2.01273013149039      3.23604850443216     -1.77183823166583
  C   -1.60024661992225      2.07162344419469     -1.13280872018526
  C   -2.51652586866736      1.06035563507943     -0.57427781023337
  C   -3.90548418222380      1.07700383005029     -0.57452724273945
  C   -3.89479485151251     -1.06000831119319      0.58690674421951
  C   -2.50979281273890     -1.04286261919703      0.57676611757706
  C   -1.58526457539294     -2.04973809839172      1.13050929905801
  C   -1.98850269200154     -3.21714177314039      1.77003734602039
  C   -1.01782592529518     -4.09821376659225      2.25597729583947
  C   0.33478527455678     -3.79439521767965      2.09289376888509
  C   0.68747444185492     -2.61413574445891      1.44574743359380
  C   6.35410189174162     -0.01278337344317      0.06238073614881
  O   6.97103662796835      0.47467421005564      0.97836570362925
  H   -1.46594917343544      1.30116785932772      2.31685710881735
  H   -0.85927789946553      2.46334708936243      4.43402555060366
  H   1.58074694513655      2.76571476985091      5.00452102788381
  H   3.31367018975547      1.89067480933188      3.42934935165100
  H   4.70942886009662      1.02421906294331      1.88767114401367
  H   4.69181053493416     -1.06270322607978     -1.89260726662499
  H   3.29563148467711     -1.87272694447793     -3.45426525274456
  H   1.55514975009278     -2.73318818075154     -5.02609940507812
  H   -0.88207438386766     -2.42375254030427     -4.44692726464462
  H   -1.47736694616496     -1.26538789037151     -2.32516079061726
  H   1.71338301669886      2.37464808732950     -1.30639108905800
  H   1.08455370085740      4.49607757625873     -2.47076574287211
  H   -1.35996948967622      5.04032709958866     -2.76447087003261
  H   -3.07540930522403      3.45043295105999     -1.88731157689787
  H   -4.42844304601838      1.91602103463650     -1.02605039200266
  H   -4.41895234283221     -1.89850398725509      1.04203810635137
  H   -3.04939252867016     -3.43828170427464      1.88876437992427
  H   -1.32254417300181     -5.01810927932593      2.75908741266549
  H   1.11840596815035     -4.45922391331203      2.45842380162205
  H   1.73099847082666     -2.33499377248935      1.29403463000583
  O   6.90638934881652     -0.60149739376193     -0.99662541233643
  H   7.88010088342431     -0.57091246824114     -0.90370684471570
  C   -4.62177823314436      0.00902763586755      0.00702666440439
  C   -6.14368434237029     -0.02897061255698      0.02486007364247
  C   -6.60425612760568     -1.28394000987262     -0.75411359102390
  C   -6.61723093881351     -0.12545151788899      1.49445424762382
  C   -6.76439222033592      1.21704404187448     -0.62027158537123
  H   -6.26708727758920     -1.24363079987968     -1.80159767893230
  H   -6.22677337527235     -2.21385173799431     -0.30290821289453
  H   -7.70458322959471     -1.32616187581838     -0.74635149407225
  H   -6.28146286835884      0.74698623032895      2.07640428407921
  H   -7.71781523657862     -0.15002587332958      1.51499861897742
  H   -6.25116303666095     -1.03654474121205      1.99063375223788
  H   -7.86063709657062      1.13470398991908     -0.58004794982658
  H   -6.47907385809570      2.13866775932489     -0.08958785529865
  H   -6.47638201486740      1.31931638377512     -1.67799756454841

74
S1_reduced_solution
  Ru  0.11311648493590      0.02207985193636     -0.00955828010865
  N   0.51960177457909      1.00027055116154      1.78091701930514
  N   2.10485481827736      0.01940546796746     -0.01203176657415
  N   0.51431774139433     -0.95553495355759     -1.80120284901658
  N   -0.28467573666668      1.81035029691288     -0.98627177392070
  N   -1.86477762786200      0.01522732006791     -0.00126424610608
  N   -0.25867182888848     -1.76912440273755      0.97077125288628
  C   -0.38665754055514      1.48348145362633      2.65264135115500
  C   -0.02720389905843      2.12572916015111      3.82972575123570
  C   1.33823722391250      2.27871602137298      4.12363283973476
  C   2.28087292988050      1.78493379188488      3.23199752263268
  C   1.86435940925090      1.14169605528821      2.05372072166217
  C   2.77051324303579      0.58473220241067      1.05016609091498
  C   4.15278461454066      0.57162766449217      1.08002975539749
  C   4.87339820090875     -0.03300259481342      0.01293418896027
  C   4.15243312407142     -0.61120569712150     -1.06820788896844
  C   2.76803489413634     -0.57363411435899     -1.06043614796765
  C   1.85869558279609     -1.11387952083897     -2.06973006958592
  C   2.26945074409981     -1.75761700256698     -3.25029112246789
  C   1.32306815624456     -2.23430976080937     -4.14695479333443
  C   -0.04138515294224     -2.06386078165633     -3.85705708202657
  C   -0.39551009588831     -1.42205961056554     -2.67826317212286
  C   0.61259723594692      2.68588207274601     -1.46837827399602
  C   0.23547010766239      3.86136228838655     -2.11304155600618
  C   -1.12509244754380      4.14045128202212     -2.26507823316025
  C   -2.06155500304856      3.23535509857847     -1.76711106020248
  C   -1.62455803783296      2.07126921898608     -1.12760181483629
  C   -2.52866063660435      1.04827967959491     -0.56512787885120
  C   -3.92724769971032      1.06148865885257     -0.56918610059820
  C   -3.90719473935818     -1.05096901001115      0.58738748086673
  C   -2.51395274558031     -1.02690581923068      0.57147990044342
  C   -1.59421620993426     -2.04168346462513      1.12533088280091
  C   -2.01469030708482     -3.20927098092925      1.76902233199132
  C   -1.06533732045044     -4.10586372937164      2.25819800300688
  C   0.29100439148403     -3.81484777624149      2.09274825227592
  C   0.65127772656341     -2.63635534297523      1.44396447702099
  C   6.33395635944881     -0.04204443505183      0.07637933851205
  O   7.00301109905181      0.44409690737768      0.97716761712489
  H   -1.43525189925542      1.34251241242197      2.38227352333159
  H   -0.80204307987355      2.49848968250862      4.50162419286195
  H   1.65768097187218      2.77968953395434      5.04021740367544
  H   3.34741312199669      1.89113862377468      3.43501725551688
  H   4.70741819882802      1.01138025170930      1.90892184807081
  H   4.69215797656637     -1.07945236911037     -1.89033869322535
  H   3.33473684922500     -1.87678114494638     -3.45238837956425
  H   1.63870492847701     -2.73485500119784     -5.06510567422054
  H   -0.81903765089902     -2.42260994886708     -4.53331002854585
  H   -1.44292837803822     -1.26768312017777     -2.41055845707330
  H   1.66266937991797      2.42308899363140     -1.32672239501848
  H   1.00267618411992      4.54134585319188     -2.48739986077738
  H   -1.45548451822089      5.05259060711082     -2.76651634276068
  H   -3.12963969090831      3.42799388950959     -1.87361994133269
  H   -4.44692615083317      1.90063958361490     -1.02579085612238
  H   -4.42261783446860     -1.89297660903406      1.04798226855878
  H   -3.07987353506241     -3.41170227649282      1.88587490760820
  H   -1.38277484444205     -5.02068778555586      2.76308656089369
  H   1.06790200695294     -4.48783824662748      2.45966260257251
  H   1.69749389785736     -2.36456376710323      1.29171659770834
  O   6.91788665459017     -0.65841303061756     -0.98156998451845
  H   7.88085129910883     -0.60798457562601     -0.83950665336309
  C   -4.64333564886079      0.00275320621079      0.01076799545486
  C   -6.17639296346107     -0.04348681933595      0.03480659975309
  C   -6.65100879791721     -1.30867572058383     -0.71127376536304
  C   -6.65492308263055     -0.10006227556724      1.50116687082980
  C   -6.79995881097319      1.18709660605519     -0.63913662446415
  H   -6.31845563597397     -1.29569984344875     -1.76171379978823
  H   -6.26828796616478     -2.22884819772287     -0.24354062717998
  H   -7.75179412521834     -1.36027857556671     -0.70178040323433
  H   -6.32553014159203      0.79088982186089      2.05966857517449
  H   -7.75570232193100     -0.13703564026627      1.53722743742418
  H   -6.27239950021449     -0.99056203643767      2.02322387316555
  H   -7.89752672535048      1.10948665824641     -0.60148386309958
  H   -6.51491190574251      2.12205211039845     -0.13168087719146
  H   -6.50809746147677      1.26766638976689     -1.69802954643937

74
S1_double_reduced_solution
  Ru  0.13413051527636      0.00785844738486     -0.00279415999821
  N   0.52959906682187      0.99029800413292      1.78370265055194
  N   2.11741387939710      0.00765832593483     -0.00663537856963
  N   0.52393661047523     -0.96664902822997     -1.79453393893048
  N   -0.24573227465856      1.79824934679829     -0.97933255021840
  N   -1.86050561353029     -0.00549469604238      0.00885597896633
  N   -0.26404516566651     -1.78634186630809      0.98021017471166
  C   -0.37444780563896      1.47002372245518      2.65982949128050
  C   -0.01566693358385      2.11731928886100      3.83458610483901
  C   1.35036265463606      2.27954807810308      4.12424222700537
  C   2.29212478220474      1.78893453780565      3.22973228385873
  C   1.87600011039222      1.14118190850597      2.05314411810556
  C   2.78454348325709      0.58701092881152      1.04899900135435
  C   4.16682968868968      0.58957006631472      1.07014661682092
  C   4.88950124634346     -0.01146855315437     -0.00040204839738
  C   4.16614303191989     -0.59725623240479     -1.07860670348119
  C   2.78179941146165     -0.57494975092096     -1.06216023332386
  C   1.86997715747892     -1.11881058275754     -2.06837039183360
  C   2.28033486239823     -1.76163508162104     -3.25023405463714
  C   1.33477299475206     -2.24381793186240     -4.14503439440449
  C   -0.03029479784693     -2.08027652563633     -3.85049983699324
  C   -0.38370783883292     -1.44023226037927     -2.67028581028114
  C   0.63824694156970      2.68615841407355     -1.46073764379294
  C   0.27568546476985      3.86548817941515     -2.09919205594188
  C   -1.11153866676193      4.14403510569924     -2.25094524552134
  C   -2.04131045738706      3.24907581861951     -1.76669276876667
  C   -1.62564391365760      2.05048359212760     -1.11573248440200
  C   -2.50645533587051      1.06277578980752     -0.57603296455186
  C   -3.93150242630701      1.05535256571102     -0.57122657499144
  C   -3.91242859279594     -1.06766458432947      0.59873443443240
  C   -2.51940974550552     -1.03335654460889      0.57584047195739
  C   -1.60264602380800     -2.05291847073739      1.13216138252842
  C   -2.02806172936394     -3.22012471778994      1.77455360041361
  C   -1.08620854882272     -4.12374945515078      2.26619270489507
  C   0.27288942641647     -3.83891839321361      2.10386032223563
  C   0.63904632498914     -2.66203396818244      1.45692825563755
  C   6.34697804605366     -0.00492263895410      0.05374303886275
  O   7.02143413338664      0.48943904328586      0.94842553677922
  H   -1.42254106417566      1.32047474648082      2.39094644960516
  H   -0.79048051371507      2.48800601976320      4.50799961976191
  H   1.66999824451536      2.78462008117599      5.03863412960906
  H   3.35894354788757      1.90118042485910      3.42904072102518
  H   4.72261084677342      1.04046643423587      1.89250752690885
  H   4.70656539348465     -1.05638482694490     -1.90564679143300
  H   3.34598410627789     -1.87555922416381     -3.45467520577601
  H   1.65054613014270     -2.74281081832874     -5.06411385365336
  H   -0.80798303101657     -2.44264977989966     -4.52512303615058
  H   -1.43063133864411     -1.29068159833777     -2.39676781002127
  H   1.69096064072359      2.42406971062326     -1.32001092633006
  H   1.04329589947537      4.54713453732205     -2.46893439595887
  H   -1.43970646588513      5.06055151430376     -2.74854238323445
  H   -3.10932955503569      3.44860298844567     -1.87558303505463
  H   -4.45570525129006      1.89132051834005     -1.03088251355564
  H   -4.43247705580307     -1.90508225702155      1.06047610092585
  H   -3.09511874834789     -3.41525337131911      1.88698667983442
  H   -1.40967519293159     -5.03750601949116      2.76957502370450
  H   1.04610956204303     -4.51584843618103      2.47198288537540
  H   1.68759223805055     -2.39613473954144      1.30760265379502
  O   6.93397100468659     -0.61809238273841     -1.00778675854786
  H   7.89607257970107     -0.55405261286623     -0.86766490867460
  C   -4.64129213670139      0.00910691725734      0.00541502397881
  C   -6.17609829195056     -0.03704148865431      0.02952764960103
  C   -6.65729269044364     -1.30436860680403     -0.70903194403497
  C   -6.66044287437789     -0.08758318386976      1.49445471842962
  C   -6.80742305359218      1.18764457294752     -0.64836161238078
  H   -6.33009603903680     -1.29494932307108     -1.76158573191688
  H   -6.26988408750318     -2.22305363518010     -0.24221200881931
  H   -7.75846323670264     -1.36017935522334     -0.69524302115996
  H   -6.33534140223374      0.80799436285012      2.04879261577748
  H   -7.76160620337634     -0.12942601343121      1.53288033087503
  H   -6.27325851154565     -0.97202895233210      2.02335484243791
  H   -7.90539524780708      1.10824108704218     -0.60940880217885
  H   -6.52378969264689      2.12626908548266     -0.14675387767612
  H   -6.51667590268084      1.26554831651389     -1.70783301003070

74
S1-1MLLCT_solution
  Ru  0.09840326966777      0.01140839777806     -0.01366809692999
  N   0.53328792065605      1.09114554020665      1.69719175615647
  N   2.11309434944280     -0.03025595408585      0.01370200795829
  N   0.54180530936613     -0.83353629999299     -1.84890885613832
  N   -0.30120480945928      1.80075197312807     -0.98814702655685
  N   -1.87982548563449     -0.00852255909647     -0.00285978022718
  N   -0.22583705123062     -1.79461198719739      0.97292727692203
  C   -0.39420748142264      1.67733627152267      2.48129427204142
  C   -0.05483333481423      2.33007211040828      3.65711278966476
  C   1.29925822663593      2.39093227423768      4.02928135834585
  C   2.25898097984702      1.80416909385293      3.21433489696264
  C   1.86632701758737      1.15226219863511      2.03525356650346
  C   2.77081956649618      0.52516371478806      1.07977900669489
  C   4.15194068299343      0.46362618843992      1.14342752324744
  C   4.86848046302063     -0.16895551969812      0.09664565954301
  C   4.16032594835431     -0.70756964299949     -1.00616898904557
  C   2.77641465759392     -0.62265880523330     -1.02866956813238
  C   1.87702657631370     -1.08440316994798     -2.07770529797247
  C   2.27282527445055     -1.72133109724660     -3.26462756801347
  C   1.31703041392829     -2.08358567229262     -4.20480160422717
  C   -0.03808612000496     -1.80105064098020     -3.95872295247839
  C   -0.38155758960709     -1.16967629401054     -2.77276575637994
  C   0.59751292321740      2.66961194802368     -1.46810746176108
  C   0.21318916479006      3.84368694034049     -2.11560230311479
  C   -1.14750359583121      4.11665570335269     -2.26516035493330
  C   -2.08504668546363      3.21155565048889     -1.76464118252156
  C   -1.64138144027747      2.05244016625395     -1.12521237500884
  C   -2.54127287855190      1.02458542738074     -0.56032574158593
  C   -3.93877172249322      1.02948393696272     -0.55285466538039
  C   -3.88813613091964     -1.09717799487610      0.60123419997413
  C   -2.50019787502780     -1.06110579344632      0.57457354305528
  C   -1.56039319154030     -2.07166795497061      1.12731748672791
  C   -1.96969668208354     -3.23653737346346      1.77250925370256
  C   -1.00517997018088     -4.12300328533026      2.26281959301670
  C   0.34731521898138     -3.82543319483047      2.09691845048332
  C   0.69805202397022     -2.64503553677934      1.44251291483597
  C   6.33539462304452     -0.22429143779289      0.19129903105712
  O   6.98836715580187      0.23667957855964      1.11155833674131
  H   -1.43069075185226      1.60464562263067      2.14728103791706
  H   -0.83734254896744      2.78249821456680      4.26771408754067
  H   1.59843221308557      2.90062023328345      4.94770031737376
  H   3.31702872169186      1.84657266328763      3.47521264692516
  H   4.70177470805831      0.89799341663041      1.97808384310856
  H   4.70257255237927     -1.17330054240388     -1.82778574692155
  H   3.33055654160971     -1.92096344683601     -3.43899159012611
  H   1.61986494922201     -2.57770215706118     -5.13048875382745
  H   -0.81745334682061     -2.06411479801643     -4.67504312656634
  H   -1.41881661763959     -0.92625726282403     -2.53530467311442
  H   1.64759449593678      2.40739104798321     -1.32488455795198
  H   0.97710362082380      4.52541273543981     -2.49251226595868
  H   -1.48052291519834      5.02700642147284     -2.76783920352796
  H   -3.15367099116408      3.40083801352862     -1.86983716677880
  H   -4.47055666000017      1.86532677586384     -1.00021460711059
  H   -4.39747857727664     -1.94128781605941      1.06362899382877
  H   -3.03176291847454     -3.45108270454461      1.89326329140672
  H   -1.31524196779976     -5.03869176307610      2.77059695996277
  H   1.12895824156767     -4.49142181426016      2.46518345895649
  H   1.74027316603384     -2.36145100954116      1.28500133635444
  O   6.91322155569240     -0.84868291126527     -0.85829164712448
  H   7.87708877542783     -0.83807041083397     -0.70826453285949
  C   -4.63508391532422     -0.03952482728874      0.03177435244219
  C   -6.16317075660375     -0.09381928465336      0.07686080781950
  C   -6.63635365986331     -1.37036778610021     -0.65342267369623
  C   -6.61036457453719     -0.14174730710808      1.55494762531871
  C   -6.80369735102611      1.12878580541544     -0.59601202949320
  H   -6.31189881048009     -1.36175432117111     -1.70604700966155
  H   -6.24658362118118     -2.28280919806280     -0.17752691718061
  H   -7.73640263749358     -1.41856603293967     -0.63032531432323
  H   -6.27108435425952      0.75598196295479      2.09554334583829
  H   -7.70996590539587     -0.18047659411109      1.60369999349354
  H   -6.21554342389736     -1.02874156908355      2.07293941614841
  H   -7.89902202294547      1.03956899258861     -0.54012964194828
  H   -6.51547527386549      2.06623719196842     -0.09561645558616
  H   -6.52380507674911      1.20122828323887     -1.65843547370985

74
S1_3MLCT_solution
  Ru  0.10265881607997      0.03612384282925     -0.01443279140751
  N   0.55180462360337      1.11670599462411      1.69447931764714
  N   2.11183374490767     -0.02315120970536      0.00683847209815
  N   0.53210457605018     -0.81121649372991     -1.85502203362867
  N   -0.31356036744880      1.82386005230816     -0.98642264805237
  N   -1.88653974041084      0.01429719012773      0.00334905683942
  N   -0.22507623983076     -1.77358332745560      0.98400837071852
  C   -0.36979046022960      1.69994245228509      2.48885092384710
  C   -0.02379729076146      2.32955715058551      3.67341839041936
  C   1.33143755825074      2.37068811696512      4.04600509139711
  C   2.28471137620199      1.78778063750592      3.22278663998020
  C   1.88631039658877      1.15779577666981      2.03300484379444
  C   2.78115384314137      0.53089055444577      1.07128588929925
  C   4.16146720021487      0.45786909189440      1.12653541996861
  C   4.86993699956348     -0.18282214707635      0.07857774593808
  C   4.15211111524553     -0.71762243439313     -1.02003018500605
  C   2.76946587186192     -0.62257950374263     -1.04007988048099
  C   1.86451954061605     -1.08356910349452     -2.08138534197896
  C   2.24914331272933     -1.74354538334799     -3.26022831287646
  C   1.28763774195900     -2.10708368175370     -4.19200001903615
  C   -0.06402083286881     -1.80331964595738     -3.94821922823517
  C   -0.39718995718197     -1.15058005911546     -2.77307291671044
  C   0.58285860041239      2.69554618139598     -1.46639287183510
  C   0.19532452612500      3.86899641528204     -2.11115684546214
  C   -1.16547805021401      4.13887623590724     -2.25954163719966
  C   -2.10025127459287      3.23088043964769     -1.76021683800347
  C   -1.65466590810741      2.07228642882268     -1.12230552640642
  C   -2.55116455769735      1.04136771119662     -0.55814410138104
  C   -3.94911299375794      1.03607776174265     -0.55814680790453
  C   -3.88922370165565     -1.08670140292984      0.60091048615791
  C   -2.50123090644503     -1.04073622977857      0.58104055187067
  C   -1.55952814869511     -2.04778002716829      1.13841371019344
  C   -1.96889129156693     -3.21015716838505      1.78795396633688
  C   -1.00521814134272     -4.09507018898170      2.28092377252027
  C   0.34686426802954     -3.79961930923133      2.11390735827661
  C   0.69804580560658     -2.62190512929152      1.45590580264454
  C   6.33557858155714     -0.25569611811451      0.17082379477457
  O   6.99575996026257      0.19780291127784      1.08948199316282
  H   -1.40673575790179      1.64532236047021      2.15327866107066
  H   -0.80085039960647      2.78210095706675      4.29083059957899
  H   1.63558675821538      2.86221922990795      4.97264810122606
  H   3.34261525549419      1.81413257247638      3.48618233860401
  H   4.71763480499976      0.88837179513423      1.95909180763818
  H   4.68677015533063     -1.19166301127687     -1.84195458633586
  H   3.30344401345871     -1.96162128901224     -3.43319318154106
  H   1.58216466943201     -2.61991122440586     -5.11017299793544
  H   -0.84696603191513     -2.06570427778778     -4.66088325559670
  H   -1.43057643758463     -0.88887781840884     -2.53922182767340
  H   1.63393304017092      2.43669719562040     -1.32668578333242
  H   0.95770373324031      4.55271264481941     -2.48757589417035
  H   -1.50108838093523      5.04898261512888     -2.76091351895404
  H   -3.16914780924052      3.41826428229736     -1.86544908527143
  H   -4.48501886309597      1.86642382555891     -1.01086094353878
  H   -4.39423022821852     -1.93463008611999      1.06067227608140
  H   -3.03076082602156     -3.42428364586043      1.91080616555470
  H   -1.31601608581964     -5.00856824603966      2.79227918764230
  H   1.12819112465902     -4.46488378356306      2.48415759729873
  H   1.74056622193264     -2.34039142778179      1.29800928681497
  O   6.90500368274563     -0.88868235044310     -0.87728615792663
  H   7.86883885953938     -0.88947499028738     -0.72653858080807
  C   -4.64041895818325     -0.03758838228708      0.02319464550680
  C   -6.16926230640006     -0.10979106489483      0.04867211066424
  C   -6.61554667124699     -1.38179916958570     -0.70484055276775
  C   -6.63979034840526     -0.18388444741041      1.51754774062798
  C   -6.81560571156744      1.11250496502801     -0.61781111268859
  H   -6.28229677936027     -1.35642287993133     -1.75457315319094
  H   -6.21845624392810     -2.29727663225813     -0.24034638145196
  H   -7.71501283505719     -1.44983933333608     -0.69570410820931
  H   -6.32187907496580      0.70788958409153      2.08088684210079
  H   -7.73962713620213     -0.23497656176642      1.55122596239245
  H   -6.24670913955725     -1.07372220464739      2.03237733713598
  H   -7.91088317954086      1.01241816534834     -0.57733431617016
  H   -6.54764138672626      2.04952405677257     -0.10510721465761
  H   -6.52826364164873      1.20290689680817     -1.67700855896518

74
S1_3MC_solution
  Ru  -0.07489366887325     -0.34253818498503     -0.52335045099386
  N   0.27524234418765      0.85117546087015      1.75382250765392
  N   2.18810590581549      0.02023049263691      0.00656712282004
  N   1.18569427893505     -1.25496353435817     -2.09617210447506
  N   -0.41490279899530      1.55435148642333     -1.37597770053255
  N   -1.99598882978380     -0.07969855061252     -0.09307083882090
  N   -0.50685871900362     -2.14624627767622      0.48375579141780
  C   -0.71585078809459      1.25292104327214      2.55106274824022
  C   -0.49589324671216      2.03188881289758      3.68847328761444
  C   0.81518843390300      2.40195189423181      3.99005626566507
  C   1.84939080125704      1.97871227278583      3.15595697881231
  C   1.54336573063488      1.19287059635774      2.03327236398321
  C   2.59096221992695      0.69760731354445      1.09957430697416
  C   3.95331756095453      0.91909645223577      1.33707195549967
  C   4.89444902490856      0.43597002328928      0.42882643495761
  C   4.46115806378074     -0.26077067777537     -0.69875647093414
  C   3.08690987490258     -0.45225847758177     -0.87959040620784
  C   2.53274873349217     -1.17564402239451     -2.04557440614540
  C   3.32370415161246     -1.75383838952173     -3.04675267929314
  C   2.70620454884981     -2.41689060206647     -4.10529967609060
  C   1.31174437716209     -2.49160061347736     -4.14126826713866
  C   0.58788862356492     -1.89655404635573     -3.11184358907297
  C   0.47030287223181      2.33393966838426     -2.01393577317978
  C   0.13515926320946      3.59657578137631     -2.50226013064287
  C   -1.16640225696837      4.06489387557728     -2.32287819450895
  C   -2.09399226796375      3.25599812656664     -1.66320142654964
  C   -1.69956582901280      2.00174193611775     -1.19638980514588
  C   -2.60107066749203      1.06764065599374     -0.48372160028894
  C   -3.94873482443922      1.27270102573115     -0.18749903056600
  C   -4.00227419633931     -0.88923646397084      0.88498182583458
  C   -2.65828703794930     -1.06149739411104      0.57223521924230
  C   -1.81033059360365     -2.23047290612403      0.90229655819837
  C   -2.27068997449034     -3.35276047948784      1.59147693028950
  C   -1.38856906380937     -4.40085896602371      1.86167178784446
  C   -0.06483357842161     -4.30129502337615      1.43345082372201
  C   0.33561141075237     -3.15630412141008      0.74539808152093
  C   6.34635817025606      0.68660749449588      0.70440200760317
  O   6.75133442940778      1.28009284115992      1.67727930889547
  H   -1.72819891588075      0.94590777324467      2.27723871636792
  H   -1.33655401072807      2.33777385519564      4.31389955074772
  H   1.03597077196044      3.01579845139019      4.86614087946397
  H   2.87543610342245      2.26542592155439      3.38072521368453
  H   4.30109413940701      1.45812265836631      2.21593599924022
  H   5.18194824693974     -0.64192677073210     -1.41824385488387
  H   4.41017492775612     -1.69079315986588     -3.00154320778190
  H   3.30980473222163     -2.87230872328868     -4.89324398332061
  H   0.78599430531272     -3.00254290665685     -4.94946818710736
  H   -0.50488776960023     -1.93004312510330     -3.09093060010097
  H   1.47655860137137      1.92648239180803     -2.12979521940608
  H   0.89219492838146      4.19443554700768     -3.01234565846602
  H   -1.46197935058086      5.04946499120880     -2.69110681774993
  H   -3.11730263106916      3.59885393136025     -1.50925687067011
  H   -4.42492492581563      2.19791964269017     -0.50216534019815
  H   -4.53151804042770     -1.67255626954511      1.42566951092104
  H   -3.31050050435549     -3.40719152038965      1.91393087350873
  H   -1.73614548123718     -5.28394760812287      2.40185892118353
  H   0.65829556089894     -5.09592568148577      1.62400575505548
  H   1.36034777609077     -3.03298360083394      0.38904803897426
  O   7.14176899027384      0.18221517008637     -0.24341778279405
  H   8.06957708540918      0.38029556049413     -0.00663778246682
  C   -4.67349966456037      0.29325378004210      0.51146925742265
  C   -6.14934327219260      0.47111553094396      0.87965181280012
  C   -6.96510405884847     -0.67371166017426      0.24166925787059
  C   -6.28545091893539      0.41102747521331      2.41665594204587
  C   -6.71007162880402      1.81233912906982      0.38619772653368
  H   -6.87244230440695     -0.66114752735315     -0.85613502697338
  H   -6.64101920564667     -1.66171861859341      0.60263934500328
  H   -8.03052365383857     -0.55664197412762      0.49669270633736
  H   -5.69781363848546      1.20971251789068      2.89701221492651
  H   -7.34132178928208      0.54408683524427      2.70164965699449
  H   -5.94728991547792     -0.55479128552736      2.82206980634293
  H   -7.76928573503365      1.89305022626030      0.67465475019690
  H   -6.17827963069695      2.66822504123167      0.83048960448904
  H   -6.65535184815256      1.90214441750116     -0.71001731721515

212
S1-TiO2_solution_type-a
  Ti  -7.12566112366231      0.01186877354976      0.02140262962924
  Ti  -7.12560004689527      3.40970000550581     -0.16329997465488
  Ti  -3.55329992523177      0.02100019222503      0.10629991108383
  Ti  -3.55029999770432      3.81180000540789      0.14589995783345
  Ti  -0.01560006948802      0.04020044641537      0.24170002701565
  Ti  0.07310001208091      3.76740000498535      0.24280000100596
  Ti  3.70760000099308      3.67510000304789      0.10740000914995
  Ti  -7.39629999981471      4.99779999339767      2.88019999807641
  Ti  -3.38439997668856      1.66279995324371      2.57860017631825
  Ti  -3.60119999011959      5.30710000462700      2.53340000771452
  Ti  0.15690010082573      1.68369971912048      2.71699984434787
  Ti  0.17899999286562      5.33499999881725      2.58459999836728
  Ti  3.74069992498326      1.70039988402221      2.79429993527805
  Ti  3.88120000889190      5.06550001182009      2.99900000085766
  Ti  -5.03590000596418      1.99319998971472     -4.79409999166931
  Ti  -4.99220000509652      2.13839999593386      5.45769998363893
  Ti  -5.43629999246800      5.47139999992002      4.89999999826544
  Ti  -1.82609999635958      1.87720000646020     -4.54320000386825
  Ti  -1.43800000451095      2.13890012451237      5.39870002950998
  Ti  -1.68029999607344      5.73750000005559      4.86009999820030
  Ti  1.51800001898799      1.80470000479700     -4.50010000450386
  Ti  2.02129996873911      1.95959999418575      5.72790001833495
  Ti  1.96400000219818      5.42229999741881      5.05890000106929
  Ti  -5.42509998306164     -0.26209987074755     -2.90190002068817
  Ti  -5.30609998867675      3.55949999560700     -2.49240000209326
  Ti  -1.96499992303505     -0.44160015509785     -2.57670009503513
  Ti  -1.67100000604939      3.56330000423202     -2.31180001882307
  Ti  1.59329994808254     -0.44130005867571     -2.63219993961698
  Ti  1.97589998932180      3.42299999963570     -2.26969999441446
  O   -8.04010000000184      3.68639999927955      3.54989999870550
  O   -3.25870001420563      3.63309999579325      2.14449997263337
  O   -0.13600001933919      3.63350002317459      2.27320001974159
  O   4.45640000610869      3.50490001877581      3.34070001437338
  O   -7.75439998417236      1.70880000370043      0.09689999919006
  O   -7.57329998845120      4.68259999775842      0.99559999618375
  O   -3.36270003058655      1.78559996700013      0.58189999607332
  O   -3.79450000130249      5.57949999868254      0.78310000411344
  O   -0.04689997347174      1.86219994537234      0.68970002272715
  O   0.29899999739887      5.60190000188599      0.86120000164363
  O   4.22640001359706      2.25540001356085      1.02730001754593
  O   4.03159999802276      5.15139999897318      1.15969999836051
  O   -6.81630000103029      0.05239998113268     -1.98280000324856
  O   -7.04679999756718      3.83029999801745     -1.94070000184924
  O   -3.76630002369154     -0.32660007974523     -1.81799996656899
  O   -3.54879999763601      4.07109999936728     -1.86450000032793
  O   -0.07060000050995     -0.59279989696834     -2.96320002964250
  O   0.15639999933105      3.99869999870553     -1.79619999583876
  O   3.74179999940809      3.61559999863558     -1.73750000318997
  O   -7.01080000190147      6.12450000282901      4.49929999773165
  O   -3.41080000116698      2.08309999996597     -5.50310000072735
  O   -3.32820000101869      2.29209996446861      5.79300000452473
  O   -3.58600000481524      6.00079999868983      4.56549999965053
  O   -0.17330000736087      1.69049999796622     -5.22100000113541
  O   0.36629998343317      2.02360001368984      4.63670001800821
  O   0.20930000670739      6.12220000038660      4.58259999845242
  O   3.41030001375695      1.64540002888203      4.80680001236406
  O   3.62669999942124      5.97680000228627      4.67729999990047
  O   -4.84040000624128      1.82009998357525     -2.92420000062791
  O   -5.71289999434246      1.43900000538375      7.19050000121279
  O   -1.70979998708271      1.77980001266009     -2.60219997471306
  O   -1.03210000428161      1.68179999261432      7.02669999901759
  O   1.44700001460654      1.70460000418374     -2.59650002370324
  O   2.30400000881242      1.38729999617636      7.49969999775427
  O   -5.70379999889348      0.30999998485468     -4.67350000107582
  O   -5.50329999940761      3.73800000139123     -4.26579999846991
  O   -5.60030000413445      3.88619999641059      5.67339999766420
  O   -2.36100002391954      0.01500002373464     -4.20769997364904
  O   -1.71790000269731      3.75180000097035     -4.06049999997002
  O   2.31370000835324      0.25740001094961     -4.36760000708728
  O   -1.49870000646630      4.11389998969431      5.32269999880987
  O   2.10359999718449      3.52809999696849     -4.07360000093871
  O   1.98480000468664      3.89519999837945      5.89919999971763
  O   -4.82760000192950      1.90429999540913      3.58579997741649
  O   -5.39689999900824      4.92110000212744      3.09200000441695
  O   -1.78850001681351      1.75760002887627      3.42049998590984
  O   -1.70009999874448      5.71569999861866      2.99670000189423
  O   1.99440000454829      1.72700009599537      2.55570003984842
  O   1.99200000007160      4.89890000166419      3.22060000200424
  O   -5.39440000242022     -0.02639996420122      0.26420000941477
  O   -5.31289998971522      3.31110000130572     -0.20900000640713
  O   -1.61410000501490     -0.05680022155239     -0.59929994930381
  O   -1.72450000124616      3.84350000501319     -0.24879999670539
  O   1.43060001054223     -0.20800008458131     -0.75990000523902
  O   1.90459999584821      3.54139999544363     -0.07989999608331
  Ti  -7.28000003275129     -3.36590007424738     -0.17289999568199
  Ti  -3.59692454023096     -3.69119966387641      0.27463990989197
  Ti  0.06023931806134     -3.65162413815175      0.18856657230918
  Ti  3.79201875612222     -3.21361057381689     -0.04514888014784
  Ti  -7.03342806211204     -1.91149257531859      2.69412676556192
  Ti  -3.47172960277751     -1.99649905591558      2.52858893519003
  Ti  0.11951219140746     -1.91495038899184      2.67951869710319
  Ti  3.64064066832876     -1.63593432412247      2.98279363334702
  Ti  -5.32024437726112     -1.68495939514194      5.06651312645046
  Ti  -1.74891984199109     -1.83766293861265      5.11319781530938
  Ti  1.85046697519999     -1.78444871361176      5.27860600992375
  Ti  -5.37021579373390     -3.69813269122929     -2.23970635162708
  Ti  -4.87492086767744     -0.08947668852687      7.30291307597358
  Ti  -1.81615140939205     -3.87393378558019     -2.16406818493302
  Ti  -1.56104121949107     -0.16731225645356      7.34137937091454
  Ti  1.95026048749447     -3.78043027362319     -2.13898636358975
  Ti  1.60329876957585     -0.27799191203585      7.61022073074804
  O   -7.31818335595100     -3.41219263306177      1.66966792816587
  O   -7.63675845523045     -0.52165090644479      1.79103009459207
  O   -3.73762092499883     -3.81336141685129      2.02160487823211
  O   -3.25914027308248     -0.12052343259344      2.10813718708510
  O   0.56540581553461     -3.76538048792605      2.12000459829342
  O   -0.12525918635040     -0.04889434437209      2.23748542962436
  O   3.95295539265972     -2.95282448649634      1.83061030487457
  O   4.38902751885459      0.01277939811577      2.72750210730886
  O   -7.82977367311628     -1.80371330537346     -0.51349630588784
  O   -3.38724614547246     -1.90431080475025      0.58390091604910
  O   -0.08887264082572     -1.92363442475918      0.76337171538882
  O   4.39267317886642     -1.87495073400924     -0.70173516056882
  O   -7.03002673840252     -4.26129280164789     -1.85544058714304
  O   -3.61349152811674     -4.38481132152843     -1.85381436233128
  O   -3.19283143742618      0.02128822776515      8.04438570170315
  O   0.07357833098273     -4.22405395979180     -1.79928170746937
  O   -0.01108461370208     -0.37963281525376      8.34022444786017
  O   3.50829316635456     -4.39814400787430     -1.63112704974977
  O   -7.08477430300599     -1.92806966818964      4.53282563588403
  O   -3.54787761307497     -2.30480705665371      4.62654256876445
  O   0.13884247466286     -2.36033302770564      4.66402432395419
  O   3.58811115374812     -2.11713024597359      4.73081673547612
  O   -5.40123610858967     -2.17710440593732     -3.07793275044449
  O   -5.47173329580328     -1.79273277978587      6.87766432211050
  O   -2.01055604422697     -2.34325341914950     -2.86697372488847
  O   -1.66761464766152     -2.03832640218569      6.85607049383226
  O   2.16841351195129     -2.20234230136442     -2.87826040136180
  O   2.08553744039625     -1.99230909787301      7.05463524042494
  O   -4.77418068948291      0.02362671423514      5.41216247884060
  O   -1.69922298238803     -0.05741230459598      5.39432849037185
  O   1.35474141781358     -0.06678806695408      5.75378137424155
  O   -5.25236787343289     -1.63400336471377      2.91234555466460
  O   -1.66988109027345     -2.09965422980059      3.06745302695769
  O   1.85627148807566     -1.34440305769801      3.12410255784441
  O   -5.36995155864807     -3.23929779730064     -0.38836702652055
  O   -1.76003441009140     -3.43808172961053     -0.40065296157689
  O   1.82145787102209     -3.22205037386218     -0.32699980661513
  Ru  -1.19201541084671    -11.88981946921442      3.02706940949926
  N   -3.25692662729208    -11.70062091795306      2.92206614228249
  N   -1.35238234010449    -10.07413862702171      2.27856848792136
  N   0.81277066075295    -11.38089453041066      2.85811493710760
  N   -1.12805654305679    -13.02805220466059      1.29225192349415
  N   -0.98592722625604    -13.72365085322019      3.77963450340994
  N   -1.19855502378210    -11.48854993864329      5.06777598099223
  C   -4.16993034070573    -12.61056226110842      3.29489762264658
  C   -5.53896677711744    -12.37259697734836      3.19423766011014
  C   -5.97632224641205    -11.14727873961335      2.68772924751101
  C   -5.03129114712553    -10.19849244361449      2.29683779022795
  C   -3.67212869984860    -10.49392936054141      2.42293272609461
  C   -2.58899832817886     -9.56494871629194      2.05144207290381
  C   -2.72335603039829     -8.27785253668848      1.53192311682075
  C   -1.56396054478384     -7.53650771023475      1.26295195068602
  C   -0.29858550304257     -8.08864800040086      1.50791260011531
  C   -0.21627230422104     -9.38005501036892      2.02144672255379
  C   1.01195040357114    -10.12493135973996      2.35050115799150
  C   2.30086505714433     -9.61654540190763      2.17503308993675
  C   3.39915300096599    -10.40115436849186      2.52570322814273
  C   3.18160212100092    -11.67962877846631      3.04339656707751
  C   1.87264799032274    -12.13326485534555      3.19269224425095
  C   -1.23295809803973    -12.57262049701900      0.03389442738107
  C   -1.18454847802618    -13.42193715892708     -1.06931103513079
  C   -1.01963118841868    -14.79210170270562     -0.85920678257916
  C   -0.91079527747178    -15.26936345550340      0.44700849515506
  C   -0.96848063799440    -14.37078025294366      1.51434826351457
  C   -0.86955006361459    -14.76644244390699      2.93375205535795
  C   -0.66545926205275    -16.05478772383024      3.43646008561791
  C   -0.71712688945703    -15.14301179723624      5.66469185733078
  C   -0.91495166947279    -13.87607437330612      5.12036435422221
  C   -1.05301357883196    -12.60120297756401      5.85338953199479
  C   -1.04014712976068    -12.49580356844324      7.24560140976954
  C   -1.18023275561809    -11.24202990367455      7.84084125246084
  C   -1.33031194892681    -10.11773534364653      7.02725375206550
  C   -1.33355992066310    -10.28400071656274      5.64409732878379
  C   -1.66978662806100     -6.13605917847033      0.75853405398401
  O   -2.80045849604193     -5.67580989057495      0.48301818405193
  H   -3.78327564109731    -13.55359633886774      3.68540194102747
  H   -6.24376089699910    -13.14298459496962      3.51124874241919
  H   -5.34419192366471     -9.23285389565086      1.89864496145090
  H   -3.70440982739326     -7.84233744350342      1.34576483360820
  H   0.59862546716646     -7.50644239193796      1.30330666688211
  H   2.43983066690528     -8.61475448912837      1.76758192154485
  H   4.01140121118294    -12.32699996747331      3.33158490776814
  H   1.65755150556300    -13.12565127917144      3.59247310103624
  H   -1.35959877476354    -11.49487861526414     -0.08374394242877
  H   -1.27444790167371    -13.00442921937085     -2.07350533297800
  H   -0.97738286448905    -15.48509541777651     -1.70205022433910
  H   -0.78331878186745    -16.33464752314540      0.64043625718366
  H   -0.56561049807265    -16.88435636229147      2.74042042357731
  H   -0.65831745301532    -15.25708455384743      6.74654864512313
  H   -0.92364407248035    -13.39085493205538      7.85698265620560
  H   -1.17268588489782    -11.14706874486833      8.92866466689127
  H   -1.44409710766515     -9.11776466260682      7.44898444839068
  H   -1.44650035061111     -9.43266656392390      4.97057353853190
  O   -0.56350346994211     -5.49914874986998      0.66504817805097
  C   -0.58270705769152    -16.26343229394901      4.82186338200755
  C   -0.34985764694057    -17.64937843096621      5.43384474194727
  C   0.93166192388728    -17.60929566038143      6.29358669444714
  C   -1.55864975435630    -18.01086437708403      6.32279934971462
  C   -0.18608812055105    -18.73246603438843      4.35798407149867
  H   1.80927511355962    -17.34258493405048      5.68297344088500
  H   0.85246421175374    -16.88163136958979      7.11549142591167
  H   1.11364011967735    -18.60016307439564      6.73973314437588
  H   -2.48895890612413    -18.03903500300282      5.73297414030933
  H   -1.40829111777007    -19.00566282836816      6.77224347709034
  H   -1.69493662390661    -17.28974952104043      7.14344247755697
  H   -0.01099418809054    -19.70536980898067      4.84244577561067
  H   -1.08675607088678    -18.82931806545562      3.73190346741569
  H   0.67270986962563    -18.52844285421939      3.69945237624622
  H   0.42735244731653     -4.56390013721413      2.65698240459725
  H   -7.04248045599365    -10.92950488360207      2.59669304728748
  H   4.41302879252193    -10.01687178175128      2.39619775374105

80
S2_ground_vacuum
  Ru  0.05387497495987     -0.20886013446559     -0.40516568602659
  N   0.34437159738752      0.78128051712660      1.39018885257252
  N   2.03982067672327     -0.17066405932129     -0.33216515054076
  N   0.56341738620233     -1.21678906956237     -2.22978923494085
  N   -0.35326598938148      1.58436047679146     -1.38773246668361
  N   -1.93632834857715     -0.16133244484380     -0.30980878867369
  N   -0.34182313421709     -2.00530597123606      0.57563556465101
  C   -0.60142451121716      1.24000633504575      2.23008822014991
  C   -0.29325195141709      1.89429375922624      3.41740290335610
  C   1.05024002117598      2.08684049503729      3.75624355917086
  C   2.03734013411006      1.61461652733902      2.88854085633228
  C   1.66426241233583      0.96393887900870      1.71082958513879
  C   2.62883015731540      0.42478661638992      0.73711722127607
  C   4.01841961116283      0.47200111171553      0.82910978766015
  C   4.78564880270992     -0.10576693907840     -0.19060647797684
  C   4.15467612784311     -0.71647714091937     -1.28034065263195
  C   2.75684040238182     -0.73526546167391     -1.32976267950286
  C   1.92282584431827     -1.32649110482398     -2.39299884317703
  C   2.48545990165391     -1.95990797611344     -3.50139583607750
  C   1.64919901257932     -2.49747043366923     -4.47661459119937
  C   0.27408743760663     -2.37875659752745     -4.30896254621595
  C   -0.25184138776453     -1.73375767227719     -3.17914475830161
  C   0.53759144013548      2.42287064073311     -1.94105864187551
  C   0.16179409433204      3.61283006890384     -2.56159074286997
  C   -1.19288534234644      3.94697702159011     -2.61118324448553
  C   -2.12365081034773      3.07771774144536     -2.04038346258916
  C   -1.68767556467546      1.89860800523711     -1.43120575538037
  C   -2.58997439267335      0.91031814034263     -0.80366697900093
  C   -3.98172306227318      0.99088852884476     -0.69527333547298
  C   -3.97159028736324     -1.12142658552537      0.45298086613410
  C   -2.58465466249967     -1.16465402795497      0.32495800630226
  C   -1.67479539510400     -2.22347044505708      0.81157181931135
  C   -2.10357341258796     -3.38179554970553      1.46403306471895
  C   -1.16669829424043     -4.32784168080542      1.88193647646392
  C   0.18707565095001     -4.09247892281943      1.63451953344966
  C   0.55542927373132     -2.91918195915960      0.97923929609301
  C   6.28199125790315     -0.03871382759327     -0.05645775794087
  O   6.82752288481414      0.49672324236666      0.87283087213066
  H   -1.63765175852868      1.07280841971436      1.93365738355087
  H   -1.07682339473044      2.25692664049057      4.08489144637061
  H   3.08832165028497      1.75669219356405      3.13806022040042
  H   4.53451217619452      0.94074041385516      1.66779558020487
  H   4.76050196749922     -1.16373890303492     -2.06679228593369
  H   3.56803681890544     -2.03197348107592     -3.60035146042750
  H   -0.41306398471005     -2.78442359875799     -5.05278637777720
  H   1.58583713788157      2.12397104077331     -1.87895390716741
  H   0.92424139254926      4.26174683963739     -2.99557840615053
  H   -1.52295389267197      4.87156549153583     -3.08923631075928
  H   -3.18732546658346      3.31514978521754     -2.06932232573041
  H   -4.50194124297473      1.85567424498541     -1.10039638362242
  H   -4.49185587825718     -1.93337301535221      0.95932728578258
  H   -3.16645328579410     -3.54459392763108      1.64422281987813
  H   -1.49132857814181     -5.23641417177695      2.39321941500972
  H   0.95406240315827     -4.80457586832818      1.94340850531753
  H   1.60264805096240     -2.69413190307732      0.76811074938239
  O   6.90717544727045     -0.63526168485316     -1.07654416039910
  H   7.86889428310630     -0.56030625889973     -0.93747761162610
  C   -4.70638081342682     -0.03674194201820     -0.06861421982858
  C   -6.23275370113296     -0.01622156226281      0.05688904756628
  C   -6.80155418471402     -1.24905414037038     -0.68242226520979
  C   -6.61528988603314     -0.08072678937607      1.55286786298972
  C   -6.84225050328184      1.25371546982860     -0.55632768934492
  H   -6.53399102500223     -1.23162152955506     -1.75052627551173
  H   -6.43901178346579     -2.19561775108060     -0.25284146537303
  H   -7.89942262081638     -1.25275317994219     -0.60800046187291
  H   -6.21184788891932      0.78211979088084      2.10535733429738
  H   -7.71060707263977     -0.06658666074930      1.65632695158179
  H   -6.25181573914436     -1.00002648150004      2.03708910246260
  H   -7.93543110630001      1.22767731516088     -0.44311896941152
  H   -6.48480786801345      2.16688296080953     -0.05486135177636
  H   -6.62961768727911      1.33573671551259     -1.63390608028303
  C   1.37195528259272      2.79390727239864      5.04520226787902
  O   0.52298819367171      3.19338826577126      5.79716460203724
  O   2.69003145712193      2.91095308089395      5.23581929115342
  H   2.84234000416712      3.37221850838660      6.08071909567077
  H   2.06515957429821     -2.99880365911429     -5.35286851613388
  C   -1.73727505084410     -1.61020057496433     -3.01940134377873
  H   -2.08028419863667     -2.10935072241799     -2.10268200281917
  H   -2.03957407528118     -0.55525753071027     -2.96263957924140
  H   -2.25489756327904     -2.06817855275373     -3.87130678449086

80
S2_ground_solution
  Ru  0.03988005199408     -0.23094016830343     -0.43150233598485
  N   0.32083601017190      0.75091415325415      1.35894132205825
  N   2.01758158171891     -0.19318342948928     -0.35502690148539
  N   0.54362193201456     -1.23014585046355     -2.25460407001020
  N   -0.36251947764128      1.55826041960468     -1.41280618404038
  N   -1.94988058736733     -0.18367765919868     -0.34341004460661
  N   -0.35664397069686     -2.02421075909424      0.54390407370738
  C   -0.63249005926626      1.20813748641789      2.19002203748278
  C   -0.33120033621637      1.86428559799053      3.37689988028326
  C   1.01008875893323      2.05842630592984      3.72479467954813
  C   2.00415248050442      1.58471558844584      2.86562918461647
  C   1.63822262260917      0.93352759447829      1.68698682950346
  C   2.60525003205586      0.39841424426538      0.71555900556242
  C   3.99371835378005      0.45052213795918      0.80777535286207
  C   4.76114915593355     -0.11829471945341     -0.21696935157897
  C   4.13040299232614     -0.72575175456020     -1.30995736841940
  C   2.73462458096137     -0.74950985958994     -1.35615791131390
  C   1.90186191920334     -1.33676591679468     -2.42095186959710
  C   2.46434693435716     -1.96412595282279     -3.53255306785064
  C   1.62497460322996     -2.49678634093664     -4.50682818813082
  C   0.25032143495584     -2.38135649663785     -4.33654227522799
  C   -0.27486721077942     -1.74300172147207     -3.20273429034788
  C   0.53630681449088      2.38773977069977     -1.96481787726615
  C   0.16433229716437      3.57568064495801     -2.59082263043325
  C   -1.18867182645076      3.91379008511402     -2.64617836249164
  C   -2.12643462269510      3.05284544672172     -2.07564482784111
  C   -1.69460821751171      1.87590905260542     -1.46053754099712
  C   -2.59926998626751      0.88980176408328     -0.83519939731211
  C   -3.98984802067913      0.97576309075950     -0.72552199039471
  C   -3.98380069009136     -1.14318478617142      0.41814126574063
  C   -2.59730043779928     -1.18604479854858      0.29056760641819
  C   -1.68814409589268     -2.24144131301331      0.78261786509806
  C   -2.11548837810803     -3.39359593091831      1.44570790489482
  C   -1.17414410377117     -4.33236420956490      1.86806323179178
  C   0.17831092235598     -4.09808768763886      1.61529485125568
  C   0.54591506338031     -2.93071241865090      0.94967842211289
  C   6.24966631333328     -0.05198014763336     -0.09759071649420
  O   6.82533196070310      0.47026664890343      0.83020168754327
  H   -1.66708519265928      1.04187330483381      1.88989831098901
  H   -1.13116347715140      2.22142678275148      4.02597057017794
  H   3.05642477221301      1.72033670603282      3.11028393893254
  H   4.49071474005640      0.92124101401171      1.65528865937748
  H   4.72364969256411     -1.16834248327441     -2.10773699657573
  H   3.54698292241792     -2.03341269690386     -3.63154788881165
  H   -0.44060457496746     -2.78325499463059     -5.07886519823847
  H   1.58274666927543      2.08462825570895     -1.89831903968804
  H   0.93233319949156      4.21821909121012     -3.02441785423006
  H   -1.51425296921562      4.83694627723228     -3.13013977618718
  H   -3.19025341533910      3.28934137653752     -2.10848800036729
  H   -4.49926760200894      1.84699202430559     -1.13007814001340
  H   -4.50125337506431     -1.95882416257875      0.92135457000904
  H   -3.17818850871873     -3.55292466269652      1.62916618837753
  H   -1.49655049106323     -5.23670119556641      2.38831145129906
  H   0.94884715919385     -4.80504550954123      1.92692268551779
  H   1.59192394569701     -2.70578620249503      0.73359734818630
  O   6.87762838883238     -0.63236688681834     -1.12655209433965
  H   7.84097680562085     -0.55071346704857     -0.98245487041627
  C   -4.70996084394680     -0.05331351263253     -0.09986504219013
  C   -6.23666868823268     -0.02874609511552      0.03292897088836
  C   -6.81650736255974     -1.25711158174970     -0.70070901146207
  C   -6.61384599472821     -0.09399211448920      1.52827505866183
  C   -6.84624647242013      1.24237840163615     -0.57495316975451
  H   -6.55124418572395     -1.23992953860145     -1.77006156960722
  H   -6.44880571201208     -2.20211599157343     -0.27204624289965
  H   -7.91544707879561     -1.25654582617894     -0.62051601212662
  H   -6.20266776992037      0.76797323858094      2.07775492821539
  H   -7.71005127225741     -0.07794923786804      1.63776122144030
  H   -6.24267213336190     -1.01348587668406      2.00621066848856
  H   -7.94029728395823      1.21688867446444     -0.45568466772104
  H   -6.47745789133695      2.15277029506548     -0.07687566318143
  H   -6.63089387404890      1.32720018202499     -1.65164868909517
  C   1.33059724316540      2.76353971391082      5.00514243928301
  O   0.49016993433866      3.16271262160775      5.77792841361053
  O   2.64605048773836      2.90359224325782      5.20134999966760
  H   2.78074324948445      3.36556504187903      6.05243833689587
  H   2.03998794419926     -2.99346781957632     -5.38623398195566
  C   -1.75833804572912     -1.62506526331122     -3.04113283467242
  H   -2.09822808243699     -2.12604848451906     -2.12445461047303
  H   -2.06553158039465     -0.57152451642710     -2.98652918038928
  H   -2.26975222018847     -2.08772121734166     -3.89491046424418

80
S2_oxidized_vacuum
  Ru  0.06669237447336     -0.21835730084451     -0.41092343472511
  N   0.29706158804441      0.79623961054144      1.40632375103863
  N   2.06490158469663     -0.15883723844647     -0.30085420394700
  N   0.61283548158754     -1.21025503045708     -2.22267131888245
  N   -0.37222755451751      1.49536045742699     -1.50331360837005
  N   -1.94688115903766     -0.16817952743990     -0.30900774445473
  N   -0.36252564313631     -2.07122524175916      0.43463041569845
  C   -0.66695457047138      1.25313739024462      2.22667234823102
  C   -0.37823989524603      1.91577940366418      3.41534818870337
  C   0.95947990383085      2.11480653976636      3.76859577445476
  C   1.96679663692691      1.64147631153766      2.91773673897508
  C   1.61613406921834      0.98357680542631      1.74063044557280
  C   2.61098140010158      0.44594316471540      0.78354879285328
  C   3.99556189329851      0.50625119533628      0.90379047944906
  C   4.78795460558982     -0.06825748348845     -0.10500554738693
  C   4.19448587874052     -0.68617026984387     -1.20942836682382
  C   2.79476348498965     -0.71788158373358     -1.28794094039342
  C   1.98047822683642     -1.31214106158729     -2.36347634680170
  C   2.56020564555834     -1.94068443774611     -3.46324414858721
  C   1.73688833025964     -2.48114872450022     -4.45175005102129
  C   0.35959542342186     -2.36850720225616     -4.30437968748679
  C   -0.19125737081464     -1.72682190462642     -3.18139294926125
  C   0.52277315716704      2.26033179581093     -2.15465350520779
  C   0.15778592729136      3.44151316460367     -2.79554080571815
  C   -1.18307653814801      3.83479779484791     -2.76886480132804
  C   -2.11741658957830      3.03091946375135     -2.10933592120906
  C   -1.69699618797892      1.85808113652218     -1.48199228487226
  C   -2.59488428127249      0.90788795157863     -0.79511787902736
  C   -3.98036696785990      1.01434334703149     -0.64465049248272
  C   -3.97253945635516     -1.10578912209564      0.49766947441467
  C   -2.59122164816026     -1.16981854564110      0.32799519072286
  C   -1.68676144229384     -2.26025961620454      0.74622141376226
  C   -2.10141747706926     -3.43051758710217      1.38206922402931
  C   -1.16168215550882     -4.41633186737364      1.69627534856182
  C   0.17942504619155     -4.21434131077105      1.35800306584591
  C   0.53825960358684     -3.02914955722690      0.72189727748317
  C   6.29008062496904      0.01946568877587      0.06910473450521
  O   6.78082917689940      0.56799651968672      1.01774210359634
  H   -1.69791626166438      1.07886989741304      1.91660501533511
  H   -1.17053027394233      2.28044805745952      4.07281100899796
  H   3.01168205654900      1.79398006563070      3.18869526515098
  H   4.49888019750725      0.97941480940932      1.74883154393598
  H   4.82649991021554     -1.12583057744184     -1.98035106674504
  H   3.64444338353133     -2.00930657554768     -3.55023865214211
  H   -0.31312261853252     -2.77739121831960     -5.06005303390706
  H   1.55799768507213      1.91457317064121     -2.14988138673162
  H   0.91584923739839      4.03876188803654     -3.30571544056472
  H   -1.50233240906604      4.75550852429013     -3.26326195572063
  H   -3.17008476213525      3.31506811142518     -2.09027387145981
  H   -4.50243787391310      1.88211045704490     -1.04217022851992
  H   -4.49492253550458     -1.91706596152014      1.00330571889658
  H   -3.15371107120094     -3.57750342018390      1.62767136271781
  H   -1.47678664131836     -5.33636144390996      2.19458382622409
  H   0.94140223397360     -4.96337633615262      1.58154603800270
  H   1.57313694267040     -2.82862822967088      0.43902795926218
  O   6.93698993338751     -0.56988490190585     -0.93164821643792
  H   7.90055226121316     -0.49558400730524     -0.79041319708489
  C   -4.70489634622543      0.00020654353580      0.01023806519336
  C   -6.22150060287445      0.05273624136547      0.18746207006216
  C   -6.83601983219386     -1.15855896765551     -0.55564165411243
  C   -6.54775359220836     -0.03561813619798      1.69737679347741
  C   -6.82134088150686      1.34747040400394     -0.38132443362354
  H   -6.60367698204098     -1.12934234310987     -1.63151334409249
  H   -6.48713581464093     -2.12072674406514     -0.14977691010982
  H   -7.93033942019293     -1.13510397612270     -0.44630854815773
  H   -6.10619828193158      0.80563670177145      2.25386595173235
  H   -7.63804118108591      0.00479217814275      1.83654078416868
  H   -6.19697559751161     -0.97614637400922      2.14945182320164
  H   -7.90882481711673      1.34615710141325     -0.22289007927722
  H   -6.42345303650479      2.24407855875819      0.12013935601095
  H   -6.65615073351519      1.44057994829183     -1.46646917576284
  C   1.25602022182293      2.83732301927332      5.06563906090966
  O   0.37771005454258      3.22906106343190      5.78309514045030
  O   2.56537156532985      2.95894054928203      5.26898910988188
  H   2.72506625902834      3.42698792240504      6.11107028200963
  H   2.16718994342405     -2.98019649338594     -5.32304569836592
  C   -1.67979782711337     -1.61263282533690     -3.04820736970125
  H   -2.03902315425460     -2.11965335911539     -2.14181312845953
  H   -1.99169435352753     -0.55981762543603     -3.00119261918917
  H   -2.17758796546680     -2.07261816193174     -3.91037531515319

80
S2_oxidized_solution
  Ru  0.06365708358656     -0.24849765112003     -0.41307930169317
  N   0.27541382913151      0.76128641860461      1.40529884115585
  N   2.05484523103524     -0.17920591375099     -0.29282748982519
  N   0.61123448132563     -1.22289473799942     -2.22121605167319
  N   -0.35618733510739      1.47173373353329     -1.48561507202481
  N   -1.94648945026152     -0.19598785472896     -0.33205446179995
  N   -0.37086438887991     -2.09795667467155      0.41472107179879
  C   -0.69766501120821      1.21140239368253      2.21098139520161
  C   -0.41861860944517      1.89466015655056      3.39095739381107
  C   0.91350893977662      2.11529103432009      3.74217114964664
  C   1.92974671731851      1.64113935760594      2.90516008638554
  C   1.58810799616659      0.96421697903582      1.73803395790106
  C   2.59025157682182      0.43220748325427      0.78757599537016
  C   3.97270031449269      0.51320883487162      0.90801742363518
  C   4.76764166304260     -0.04797449572871     -0.10427274260058
  C   4.18297480355466     -0.67201779355565     -1.20806142207482
  C   2.78516327266525     -0.72350350304435     -1.28182680710828
  C   1.97707473638345     -1.31902971732386     -2.35849343018405
  C   2.56415155961515     -1.94305512698397     -3.45530469399870
  C   1.74411343324046     -2.48278999372874     -4.44388372149877
  C   0.36778508762162     -2.37375252508245     -4.30244706056982
  C   -0.19022554021038     -1.73553955271898     -3.18179567067216
  C   0.55630634502617      2.23352664833142     -2.10978890862906
  C   0.20404446799680      3.42428487245374     -2.73873696290642
  C   -1.13300960152799      3.82356099827634     -2.72706386474728
  C   -2.08347318002304      3.02181251818483     -2.09223046314679
  C   -1.67590977124102      1.84167106695325     -1.47362595225869
  C   -2.58236311435865      0.89046291123507     -0.80470923906686
  C   -3.96439775924818      1.01195054270176     -0.64481067762262
  C   -3.97066260189197     -1.11754766813028      0.48431550219821
  C   -2.59217834420263     -1.19332197638773      0.30483465779752
  C   -1.69324416037850     -2.28401887487681      0.72551062588695
  C   -2.10916634143669     -3.44888990059184      1.36672390320058
  C   -1.16609824148628     -4.42781446052199      1.68477358855393
  C   0.17273470150269     -4.22805681684980      1.34558219343657
  C   0.53392208884822     -3.04815222552392      0.70210212930170
  C   6.25940398231644      0.05140388559458      0.04794413793031
  O   6.79232252699990      0.58595989276861      0.99117457807185
  H   -1.72639179774738      1.02359648707186      1.90501439704511
  H   -1.23091967314446      2.25066200415081      4.02487624412664
  H   2.97552971199219      1.80127773411197      3.16125586473666
  H   4.44750241227081      0.99810903369574      1.76023470139189
  H   4.80295096821849     -1.10261220261688     -1.99183167896320
  H   3.64863021990353     -2.00590768158593     -3.53385086592372
  H   -0.30507825341390     -2.78066066387593     -5.05814769095078
  H   1.58826286525663      1.88047472438232     -2.09524347638863
  H   0.97545710719871      4.02017999898112     -3.22828399760951
  H   -1.44011549631803      4.75062271037271     -3.21552004242530
  H   -3.13555142989164      3.30647247207944     -2.08177047468300
  H   -4.46659321496867      1.89433350304676     -1.03356585126240
  H   -4.49152092713983     -1.92750237265976      0.99277872121112
  H   -3.16177317722882     -3.59167467584376      1.61001057579337
  H   -1.48054627677948     -5.34421657621080      2.18845250794750
  H   0.93762527124464     -4.97230574578232      1.57089540424171
  H   1.56721746629515     -2.84840898727574      0.41495793368920
  O   6.91511263360194     -0.51219312404563     -0.96726336365676
  H   7.87604344698829     -0.41397262858484     -0.81204102124584
  C   -4.68479979821941     -0.00041891101788      0.00793295516167
  C   -6.20115736492259      0.06652516194979      0.20597149161855
  C   -6.84466621669355     -1.13256853478925     -0.52393656811447
  C   -6.51026435440048     -0.01670519919888      1.71620031194533
  C   -6.79697391905946      1.36591297209449     -0.35288073246756
  H   -6.62079288155734     -1.10481721919469     -1.60231046405654
  H   -6.49076394069118     -2.09511809421882     -0.12387743931849
  H   -7.93864580804326     -1.09793852216355     -0.39959486419404
  H   -6.04510937170622      0.81973216600409      2.26190357133176
  H   -7.59919163607813      0.03453878218665      1.87392646032067
  H   -6.15134618889260     -0.95827118734042      2.15903454747448
  H   -7.88352961758319      1.37299476618232     -0.17779963284240
  H   -6.37353926894227      2.25580585398628      0.13870868627070
  H   -6.63480573495514      1.45925525759348     -1.43817429251297
  C   1.21162784371542      2.85778479762704      5.01407568340177
  O   0.35347685214707      3.24864924144768      5.76852779348841
  O   2.51990106791977      3.03252021445944      5.20654448448439
  H   2.64934961576415      3.51672213959624      6.04686793706352
  H   2.17861439495844     -2.98005801013942     -5.31320549558030
  C   -1.67754207682657     -1.62236959682048     -3.06602243828610
  H   -2.04695378506245     -2.10043470022011     -2.14921453052703
  H   -1.99241470660687     -0.56934234775114     -3.06102945787099
  H   -2.15680820345563     -2.11385464149717     -3.92154895083324

80
S2_double_oxidized_solution
  Ru  0.00271330191529     -0.23953360849552     -0.43889892550439
  N   0.35356175206884      0.74262766250350      1.36816328540471
  N   2.04581948375097     -0.18656732818263     -0.34285798790435
  N   0.53832332615065     -1.21026308246717     -2.20810148736557
  N   -0.32167726909795      1.59250786007912     -1.32729504236961
  N   -1.94059558446994     -0.16191376084038     -0.30602180063240
  N   -0.32645467451171     -1.97979728448794      0.61112936509212
  C   -0.61476920950865      1.17843504113003      2.19601547170265
  C   -0.31221979164795      1.83905076197946      3.37920438225989
  C   1.02582780137077      2.05324087967931      3.71785033135664
  C   2.02834617291027      1.59568364672438      2.86082703587207
  C   1.67034957831932      0.93950960534217      1.68592698234326
  C   2.62981233478015      0.41239747725556      0.71319550767277
  C   4.02052864754383      0.47596479769151      0.79317806376925
  C   4.77448189154610     -0.09528613931740     -0.23618069579172
  C   4.14132307270956     -0.71459075332609     -1.31737812975393
  C   2.74325507140014     -0.74551406486788     -1.34601329952550
  C   1.90222262197606     -1.33642489002363     -2.39064989561028
  C   2.42831966398322     -1.98364490337035     -3.49789273618406
  C   1.55618878568413     -2.51329310162196     -4.44908021376237
  C   0.18802775864261     -2.37033428625490     -4.26269199654655
  C   -0.32380860758182     -1.71111897647275     -3.13585677034080
  C   0.61103675932605      2.42685569140300     -1.81310269815844
  C   0.25970854040974      3.63480690432481     -2.41010060778055
  C   -1.08898411324734      3.98248933238270     -2.49302433676377
  C   -2.05937680618223      3.11718485201393     -1.97711249136667
  C   -1.65740228426220      1.92205711217086     -1.39126678089226
  C   -2.57691781958861      0.93181507003859     -0.80329299699741
  C   -3.95971133216853      1.00493941541183     -0.71154990237023
  C   -3.96224385676136     -1.14619056997174      0.42269338686506
  C   -2.58228651568109     -1.18573119732958      0.32206289048093
  C   -1.66457227207615     -2.21888468898437      0.83496890151902
  C   -2.06801948480059     -3.35857112491551      1.52193920438263
  C   -1.09838845234321     -4.25101499802770      1.98911293332705
  C   0.25269387512368     -3.98524923409902      1.76112864536954
  C   0.60616209615349     -2.83191456974398      1.06719611033636
  C   6.27354620626316     -0.01933769815653     -0.12944660497349
  O   6.83820794226791      0.50676369545126      0.79868475170368
  H   -1.64957383938543      1.00138579685797      1.90998163588908
  H   -1.11773117682634      2.18165473095524      4.02926087567158
  H   3.07908171394368      1.74633190756648      3.10294407759416
  H   4.52189190777866      0.95634617704755      1.63261771174533
  H   4.72529992824733     -1.15962724045878     -2.12078697627336
  H   3.50721210279952     -2.07363866252497     -3.61662711323456
  H   -0.51896876810621     -2.76602583624859     -4.99225623296576
  H   1.65206169638230      2.11276724364644     -1.72749678957835
  H   1.04301365022121      4.28489022673367     -2.80194356774456
  H   -1.39162620632514      4.92453203687358     -2.95461425719555
  H   -3.11815837556528      3.37173622125635     -2.02964620662674
  H   -4.47385068013222      1.87568233940901     -1.11011531918882
  H   -4.48928780404431     -1.96456986166890      0.90989242203398
  H   -3.12703855512599     -3.54666320927238      1.69861828997545
  H   -1.40279793357203     -5.14760383655255      2.53284562069812
  H   1.03525181361545     -4.65938342348649      2.11155557050758
  H   1.64860974986114     -2.58410618731258      0.86301817363357
  O   6.88476222726919     -0.59365665821518     -1.16378376642655
  H   7.85277190957887     -0.51562773244031     -1.04240240961102
  C   -4.68158344513243     -0.04435693257032     -0.10313156455196
  C   -6.19890853384683     -0.02412633065259      0.00740405883315
  C   -6.75199531923951     -1.25666429072006     -0.74788437137731
  C   -6.58670317803394     -0.11250709127074      1.50256225192092
  C   -6.80942219978790      1.24828398549679     -0.59438235099593
  H   -6.47144201121097     -1.22584728809925     -1.81225463358452
  H   -6.38901183161953     -2.20280199986293     -0.31925268670667
  H   -7.85099195054514     -1.25342126599879     -0.67934142679197
  H   -6.18440002018953      0.74376267463398      2.06582500433649
  H   -7.68431899199988     -0.09700268209537      1.58769468323031
  H   -6.22545025838295     -1.03924746468298      1.97256260293261
  H   -7.90353957057530      1.20732285650033     -0.48796241309490
  H   -6.45711584198954      2.15519803654650     -0.07889474463107
  H   -6.58219007934638      1.34536871021206     -1.66731756640378
  C   1.33945867735873      2.76762587873834      5.00421804073085
  O   0.48711536757594      3.13283350757714      5.77656151133278
  O   2.64827333080067      2.94200861115467      5.17911177353996
  H   2.79397104016044      3.40457483315041      6.02933402766776
  H   1.94629019967598     -3.02913002728194     -5.32855414183375
  C   -1.80318091366157     -1.57115286286536     -2.98680182624897
  H   -2.16572314186699     -2.09204906114082     -2.09016983835166
  H   -2.09952238423940     -0.51475165395996     -2.93938160946505
  H   -2.30002305097601     -2.01878584615504     -3.85519785601012

80
S2_reduced_solution
  Ru  0.03889408821589     -0.22846351292669     -0.43618732250316
  N   0.30005190267709      0.75591207206453      1.35706345537981
  N   2.03264121670903     -0.18112536702310     -0.34524537314439
  N   0.59060131870944     -1.22892429076028     -2.24790289054011
  N   -0.34877608389119      1.56309575576968     -1.41010174903864
  N   -1.93670294568741     -0.18073211842702     -0.34609120489287
  N   -0.34278104993135     -2.01641152063856      0.54690513354268
  C   -0.65219661678629      1.21406984326575      2.20303339737446
  C   -0.36703644437553      1.86289913704596      3.38551122420395
  C   0.99755164367344      2.06834728609255      3.74817390403121
  C   1.98522733080680      1.60115950910311      2.88598911393366
  C   1.64094757285441      0.94692470757271      1.69439694540960
  C   2.60295504846950      0.42812907285902      0.74873742319934
  C   3.99665872957049      0.48308758613294      0.84053962209255
  C   4.78357639071336     -0.08106172578588     -0.16954467711396
  C   4.16022578552657     -0.70766169737822     -1.28324891299212
  C   2.77385321493553     -0.73651463961432     -1.33526770001915
  C   1.95277244783733     -1.33222373576154     -2.40261872827970
  C   2.52138492533203     -1.96731851517803     -3.51090706149150
  C   1.69320115585758     -2.50791075575757     -4.48675669782893
  C   0.31281402561219     -2.39478426961462     -4.32751088212425
  C   -0.21852370576372     -1.75182672312332     -3.20378071550726
  C   0.54785610206316      2.39271240470310     -1.96740624104976
  C   0.17655131453037      3.58067757792459     -2.59265892627266
  C   -1.17701661138570      3.92243957144375     -2.64252568802452
  C   -2.11315214164545      3.06375430079347     -2.06715143808530
  C   -1.68194256119599      1.88469064125723     -1.45281218639917
  C   -2.58675134261986      0.90233937849665     -0.82339673939023
  C   -3.97488133692167      1.00018802495503     -0.68872604548835
  C   -3.96904889664282     -1.11917973346328      0.45387778360034
  C   -2.58513053332779     -1.17691234482501      0.30204272951462
  C   -1.67542437145588     -2.23429611296152      0.78782352807854
  C   -2.10221521491985     -3.38984661220853      1.44768232583507
  C   -1.16183538710944     -4.33088626384527      1.86588300722671
  C   0.19149390361266     -4.09553179964034      1.61267977029408
  C   0.55827644789313     -2.92623681202533      0.95071749995254
  C   6.25392768998282     -0.00079462674796     -0.03403773566994
  O   6.83714286107782      0.52834296240781      0.89310212640963
  H   -1.68676942390710      1.04366603347864      1.90007386002945
  H   -1.16985853207246      2.21350324819763      4.03364532226180
  H   3.03693713932631      1.74059926573136      3.13438116816166
  H   4.48583820797975      0.95935135818704      1.69045573675268
  H   4.76584009422178     -1.14939486979667     -2.07149109675536
  H   3.60533731270048     -2.03328482332827     -3.59957913223839
  H   -0.37160271294597     -2.80321366840171     -5.07257452551679
  H   1.59332807925566      2.08523186534714     -1.90189537038396
  H   0.94371193608648      4.22235180681312     -3.02944191903041
  H   -1.50255722052293      4.84614959453137     -3.12560294080698
  H   -3.17664091892550      3.30284167421938     -2.09542032763437
  H   -4.48324089727429      1.87832227651809     -1.08003187961251
  H   -4.48589665045286     -1.92687541284169      0.97090158884321
  H   -3.16508942802309     -3.54978702751882      1.63043281603303
  H   -1.48413555151524     -5.23714405107962      2.38297850727504
  H   0.96162053655480     -4.80397010742784      1.92256189551528
  H   1.60346521402570     -2.69724410423560      0.73395686484645
  O   6.90925401717852     -0.58200900890137     -1.05801007412131
  H   7.86514165614183     -0.48139534899871     -0.88832945322063
  C   -4.69438071247477     -0.02259154336165     -0.05186671270896
  C   -6.21887139047101      0.01677100388900      0.10906197820232
  C   -6.82579066121848     -1.20246827498104     -0.61764703771570
  C   -6.57168513959789     -0.04925735562969      1.61017108035259
  C   -6.82680330361823      1.29593260276506     -0.48371141041637
  H   -6.57986222283021     -1.18435669075841     -1.69168504290302
  H   -6.45892075176720     -2.15250173687234     -0.19933099654170
  H   -7.92324068888005     -1.19244372957589     -0.51772956983358
  H   -6.14076195714760      0.80582234581886      2.15544047801027
  H   -7.66558304978483     -0.02127970456655      1.74007297185829
  H   -6.20243084129556     -0.97443044444091      2.07864882732795
  H   -7.91878424703869      1.28229907030551     -0.34398178892103
  H   -6.43862806158851      2.20104403534898      0.00930007917605
  H   -6.63092286713998      1.38171656383987     -1.56409661285856
  C   1.31358599516981      2.75890007160029      5.01268031556475
  O   0.47946918321340      3.17407773479383      5.79582323728416
  O   2.63732321110472      2.89536812820986      5.23589013512933
  H   2.73981390664227      3.35648810167665      6.08968951623050
  H   2.11564855349829     -3.00937778948591     -5.36012515756457
  C   -1.70307736148677     -1.63189085789219     -3.04711555823286
  H   -2.04648183048478     -2.12954233681108     -2.12947195050757
  H   -2.00869163914846     -0.57767140041742     -2.99056870610704
  H   -2.21473870978026     -2.09384248530460     -3.90164760923247

80
S2_double_reduced_solution
  Ru  0.05886647912801     -0.22111051354870     -0.40813119518570
  N   0.32347151094404      0.76393087820771      1.37566754893989
  N   2.04230920192056     -0.17989772248867     -0.33834561026881
  N   0.58118546567558     -1.22074548072077     -2.22727973034126
  N   -0.31817372012506      1.57405423587041     -1.37442725285210
  N   -1.93334916796134     -0.17984196557092     -0.30639434191668
  N   -0.34620344463063     -2.00914362877122      0.58249886633284
  C   -0.62066584026085      1.22977968918778      2.22641691076880
  C   -0.32680254107913      1.87956884183532      3.40630877607046
  C   1.04318813509638      2.07909087331425      3.76359334119488
  C   2.02325197588464      1.60555187373586      2.89320023760373
  C   1.66967986803715      0.95225258770031      1.70512404220527
  C   2.62486759912602      0.42994179420240      0.75208074411769
  C   4.01863357669640      0.48445131811308      0.82942886634490
  C   4.79761429819612     -0.07884408451178     -0.18975926674776
  C   4.16372466866305     -0.70283523661982     -1.29853341150802
  C   2.77560001865792     -0.73254342037405     -1.33715319431782
  C   1.94268473293851     -1.32907477208680     -2.39500666627304
  C   2.49913571222676     -1.97295393633396     -3.50544121150810
  C   1.66096177937214     -2.51741656277224     -4.47066081879217
  C   0.28154829855748     -2.39760177941786     -4.29982317752304
  C   -0.23681735440791     -1.74538919086743     -3.17572791676705
  C   0.56706492551290      2.42862875840865     -1.91243249565640
  C   0.20945387194725      3.62483745549053     -2.51985624892261
  C   -1.17166479102247      3.96326093353448     -2.57122713235360
  C   -2.10140560246217      3.10416102004982     -2.02568989655607
  C   -1.69126679099409      1.88456184769988     -1.41345995122271
  C   -2.57165071099352      0.92661328002696     -0.82113406973088
  C   -3.98873951695988      0.98721190699255     -0.70181164753109
  C   -3.97437558437909     -1.13001269558409      0.47586803421574
  C   -2.58947060597053     -1.16393559492383      0.33641864110956
  C   -1.68032170969725     -2.22128131041384      0.82860019602470
  C   -2.10772102382681     -3.37581534655864      1.49178014596253
  C   -1.17233737234472     -4.32231099396020      1.90853859849678
  C   0.18253427291129     -4.09345361585813      1.64904886107155
  C   0.55097912004284     -2.92694720210189      0.98539223356389
  C   6.26721562130954      0.00132582106199     -0.06742480499227
  O   6.86167279620461      0.52783052587366      0.85517108043356
  H   -1.65564243738887      1.06030601912415      1.92285220719363
  H   -1.12398914939375      2.23666300516786      4.05809922526996
  H   3.07719487014744      1.74095172880757      3.13537094373081
  H   4.51686215501563      0.96122937829897      1.67392193784271
  H   4.76191954058132     -1.14227906354169     -2.09389837292992
  H   3.58224093309906     -2.04271520411224     -3.60357538395919
  H   -0.41074969094289     -2.80606009936935     -5.03787355857316
  H   1.61577914647706      2.12480230625134     -1.84553463451665
  H   0.97723301627996      4.27619048459505     -2.94030577576354
  H   -1.49491179940571      4.89649926629284     -3.03989870795686
  H   -3.16520316500341      3.34813614421363     -2.05690798682684
  H   -4.50669853065510      1.84941173110923     -1.11777362729798
  H   -4.49314118970147     -1.93492784432985      0.99355891466984
  H   -3.17140065883008     -3.52817207709779      1.67718841461242
  H   -1.49716725749723     -5.22644711632068      2.42807200870345
  H   0.95080277813390     -4.80528033924212      1.95649941707587
  H   1.59697707190140     -2.70390106902130      0.76485415749518
  O   6.91596785154011     -0.57802789207749     -1.09843803294322
  H   7.87232622086162     -0.47623508069225     -0.93352017131907
  C   -4.69931893348453     -0.02489234227203     -0.06861275693054
  C   -6.22848235183257     -0.00420642482550      0.06602171136259
  C   -6.81303591488934     -1.24374852133741     -0.64486955598115
  C   -6.61209830418285     -0.04667207031856      1.56072505640613
  C   -6.85113266259548      1.25257448931741     -0.55920725456432
  H   -6.55563935604943     -1.24044925805339     -1.71671229469708
  H   -6.43533653426537     -2.18145949706198     -0.20875544097743
  H   -7.91223456110677     -1.25207388328488     -0.55829735563846
  H   -6.20964226716477      0.82874105473409      2.09608364076839
  H   -7.70881590712766     -0.04013622486974      1.67369648846868
  H   -6.23029832453934     -0.95229204328544      2.05665956485535
  H   -7.94555812734601      1.22402314764807     -0.43786873266128
  H   -6.48613421047297      2.17351673233828     -0.07783654682354
  H   -6.63775221247959      1.32346867266383     -1.63738780379122
  C   1.37009563788115      2.76586431846053      5.02245619154360
  O   0.54522302099431      3.18771684399076      5.81450219034862
  O   2.69811434118413      2.89627678935443      5.24081944710952
  H   2.80237335992958      3.35686939987726      6.09420101731921
  H   2.07393820135612     -3.02554774584357     -5.34482190448381
  C   -1.71852317337399     -1.61033732337977     -3.00603661572503
  H   -2.06145164183092     -2.12583282940198     -2.09769607393536
  H   -2.00744391808336     -0.55387324991278     -2.90836624035490
  H   -2.24293495354086     -2.04114547435139     -3.86953918163085

80
S2-1MLLCT_solution
  Ru      0.004480     -0.254796     -0.486027
  N       0.301226      0.795585      1.280540
  N       2.029402     -0.216674     -0.343921
  N       0.620264     -1.179644     -2.295230
  N      -0.371031      1.555456     -1.436850
  N      -1.955954     -0.198224     -0.349329
  N      -0.323793     -2.040510      0.538179
  C      -0.674931      1.297407      2.076270
  C      -0.406384      1.948197      3.261583
  C       0.944040      2.107233      3.670960
  C       1.949953      1.599816      2.857529
  C       1.624468      0.943622      1.661976
  C       2.592149      0.386924      0.748767
  C       3.981805      0.414517      0.877221
  C       4.776737     -0.171989     -0.113182
  C       4.164194     -0.781574     -1.238017
  C       2.781128     -0.783981     -1.322083
  C       1.979444     -1.342459     -2.413210
  C       2.544183     -1.991100     -3.513197
  C       1.712802     -2.480365     -4.513518
  C       0.335680     -2.301413     -4.389061
  C      -0.198291     -1.642458     -3.275961
  C       0.527901      2.387035     -1.974891
  C       0.151540      3.591291     -2.572873
  C      -1.199888      3.934330     -2.605750
  C      -2.138474      3.067367     -2.040425
  C      -1.701913      1.877851     -1.457074
  C      -2.603230      0.887902     -0.826923
  C      -3.986492      0.978470     -0.679401
  C      -3.954923     -1.148516      0.479871
  C      -2.579005     -1.203498      0.310993
  C      -1.651792     -2.258315      0.793042
  C      -2.065898     -3.403418      1.469713
  C      -1.108821     -4.332945      1.889922
  C       0.238459     -4.095406      1.621982
  C       0.592395     -2.930508      0.939499
  C       6.249428     -0.120160      0.049547
  O       6.817682      0.400337      0.988442
  H      -1.703451      1.161461      1.744134
  H      -1.220694      2.333182      3.874628
  H       2.995942      1.705239      3.141960
  H       4.458417      0.889576      1.734663
  H       4.775789     -1.226913     -2.019706
  H       3.625691     -2.106374     -3.575567
  H      -0.348764     -2.667618     -5.155204
  H       1.572006      2.072252     -1.922868
  H       0.916101      4.240134     -3.002783
  H      -1.526718      4.868308     -3.067312
  H      -3.201074      3.310960     -2.053273
  H      -4.507043      1.849987     -1.067926
  H      -4.467352     -1.951316      1.007533
  H      -3.124537     -3.570272      1.668287
  H      -1.420703     -5.233664      2.422614
  H       1.015651     -4.794778      1.933392
  H       1.632409     -2.695380      0.705337
  O       6.906594     -0.715297     -0.962132
  H       7.863395     -0.636958     -0.783173
  C      -4.687528     -0.048930     -0.025064
  C      -6.203568     -0.010512      0.164471
  C      -6.816202     -1.251460     -0.523728
  C      -6.512808     -0.046275      1.678123
  C      -6.830051      1.253416     -0.441867
  H      -6.587869     -1.253733     -1.601268
  H      -6.440970     -2.188991     -0.086701
  H      -7.910492     -1.232885     -0.401130
  H      -6.067868      0.822406      2.188573
  H      -7.603392     -0.015706      1.828069
  H      -6.130274     -0.962217      2.152808
  H      -7.918031      1.229941     -0.279480
  H      -6.437700      2.168180      0.028697
  H      -6.651554      1.315492     -1.526612
  C       1.234336      2.802200      4.949917
  O       0.379663      3.237362      5.693795
  O       2.549854      2.903815      5.209230
  H       2.649199      3.365132      6.064371
  H       2.131581     -2.992302     -5.382309
  C      -1.680137     -1.451597     -3.169906
  H      -2.079095     -1.921828     -2.260425
  H      -1.934727     -0.382146     -3.148451
  H      -2.176507     -1.902690     -4.037742

80
S2_3MLCT_solution
  Ru  0.06967750841422     -0.24243147004268     -0.43457215942526
  N   0.27198515237321      0.75484030005428      1.38080898046303
  N   2.04588244108878     -0.18253058201173     -0.31489062470425
  N   0.63132156719515     -1.23427146354444     -2.24176434505744
  N   -0.36823224658950      1.48354006904884     -1.49826968959687
  N   -1.94985071945163     -0.18824324104662     -0.34345014805309
  N   -0.37441208654252     -2.07508689998430      0.43337845849501
  C   -0.70038382513872      1.20409774950574      2.20497762059528
  C   -0.43122430269229      1.86394401196329      3.38684587764273
  C   0.92039583187942      2.08047398226038      3.75509099507794
  C   1.92854640784937      1.61895039183815      2.91425127172985
  C   1.60248697775208      0.95456447065923      1.72429757392244
  C   2.58688575846249      0.44116829430951      0.78963710020621
  C   3.97109291483879      0.51831471014929      0.89618986638193
  C   4.77811476869419     -0.03659307913815     -0.11232687499786
  C   4.18227667729598     -0.67261921845908     -1.23668667114829
  C   2.80206186631431     -0.72736266211152     -1.31034695993525
  C   1.99784360167107     -1.32552242552615     -2.38217007326694
  C   2.57908655758088     -1.95497420845302     -3.48592891831692
  C   1.75958156788136     -2.49981915267505     -4.46621333493696
  C   0.37785996656794     -2.39743610882145     -4.31860679851152
  C   -0.17124146774010     -1.75905777169119     -3.19977757154564
  C   0.54446552015750      2.24906483158785     -2.11559715930937
  C   0.19144414744685      3.43925892057713     -2.74655609446617
  C   -1.14743083739661      3.83301684450752     -2.74288369726097
  C   -2.09703968051174      3.02729983384508     -2.11224244912570
  C   -1.68671030123590      1.84868515291515     -1.49029935071325
  C   -2.58972908671539      0.89593925550343     -0.81672937209592
  C   -3.97140448235219      1.01830822487354     -0.65326694983601
  C   -3.97377705185030     -1.10430227843094      0.48582080094758
  C   -2.59536369665133     -1.17998856543627      0.30289566505223
  C   -1.69497742492367     -2.26537977961626      0.73712892909639
  C   -2.10880340744816     -3.42633346883370      1.38921769826899
  C   -1.16180975163430     -4.39372081989201      1.72883970934854
  C   0.17873332106790     -4.18589454073441      1.40090548370224
  C   0.53560144923937     -3.01111325807193      0.74427288229215
  C   6.24703790711137      0.06963972489296      0.03968356056449
  O   6.80235976171681      0.60757465423394      0.97759282137154
  H   -1.72896171725828      1.02228792453955      1.89255229127555
  H   -1.24341941599497      2.21180960583559      4.02428632926993
  H   2.97448749585917      1.77131453958092      3.17648084756208
  H   4.44667957063004      1.00309477888346      1.74869919587638
  H   4.80735417303151     -1.10019753329081     -2.01751649479803
  H   3.66392127940420     -2.01332155488589     -3.56675070204995
  H   -0.29670093944504     -2.81078794276618     -5.06942847025742
  H   1.57654048188376      1.89604662134992     -2.09206994792399
  H   0.96293572631295      4.03867091639783     -3.23189262067393
  H   -1.45578552984998      4.75880926050161     -3.23299070080399
  H   -3.15019991350762      3.30820894641640     -2.10565482677788
  H   -4.47470937414319      1.89931028708781     -1.04382512874758
  H   -4.49237265520010     -1.91128396190837      1.00143416153145
  H   -3.16246838412906     -3.57326092154811      1.62577693242539
  H   -1.47352406521847     -5.30600916609363      2.24162156515894
  H   0.94771815647749     -4.92026395798858      1.64449517567951
  H   1.56883648305527     -2.80067976067430      0.46392137572708
  O   6.92082259687158     -0.49481199239225     -0.97821117752516
  H   7.87462312551095     -0.38002553933853     -0.80336533705766
  C   -4.69037303019918      0.00888791791254      0.00528059258399
  C   -6.20706252123470      0.07566751394554      0.20581160516974
  C   -6.85188043133068     -1.12518355758562     -0.51966853672625
  C   -6.51534108937459     -0.00301107329109      1.71626465441499
  C   -6.80458247058933      1.37322933944236     -0.35579006519414
  H   -6.63030599610521     -1.09987186488763     -1.59864318224529
  H   -6.49553948557334     -2.08641841487348     -0.11849613697620
  H   -7.94580515866645     -1.09220114297173     -0.39340785843985
  H   -6.04976770801399      0.83509176540731      2.25915715817580
  H   -7.60411028010030      0.04814220574301      1.87583530675147
  H   -6.15517703540349     -0.94290202799876      2.16167066378605
  H   -7.89097827910859      1.38090610837121     -0.17911791161000
  H   -6.38042096178874      2.26475055473036      0.13224589894005
  H   -6.64409782650579      1.46374414150261     -1.44158657745805
  C   1.21527661103280      2.79121846310175      5.02718598371978
  O   0.36203629265800      3.19523380473880      5.78865844831801
  O   2.52952859829898      2.94448485299315      5.25325422704851
  H   2.63340896739684      3.41394323388372      6.10361543205466
  H   2.19147421704016     -2.99809555101029     -5.33657717464873
  C   -1.65837867173520     -1.65175758309114     -3.06418909575563
  H   -2.01252333425426     -2.14144564681618     -2.14682325253788
  H   -1.97765064624838     -0.60043377746523     -3.03794110593674
  H   -2.14980001350171     -2.13429957686689     -3.91846601396640

80
S2_3MC1_solution
  Ru  -0.08914495927725     -0.40287457402924     -0.67225011089547
  N   0.28467835754005      0.74724987617664      1.48275023128544
  N   2.06335682640864     -0.18203941595552     -0.29665229063448
  N   0.90312022622059     -1.34499624558969     -2.35229088887064
  N   -0.42541540179362      1.46034460380460     -1.54525706891670
  N   -1.99282732981915     -0.15436603707295     -0.25091009359962
  N   -0.48010099103730     -2.17470644224706      0.35808418261958
  C   -0.67043004309775      1.17761853862314      2.30910870361664
  C   -0.38356529680523      1.87344721355183      3.48165469632898
  C   0.95686086796356      2.12166924636065      3.79392022466995
  C   1.95331659403495      1.66659696819805      2.92731164890445
  C   1.57581186458740      0.97666126167173      1.76634096407187
  C   2.55871997752438      0.46203374584765      0.78344976851396
  C   3.93603806176691      0.63213871462398      0.94864374998358
  C   4.80923830437231      0.12926819542454     -0.01564243278309
  C   4.28788252662643     -0.53936899926177     -1.12230441834504
  C   2.90119269002877     -0.68183965353989     -1.23349174410025
  C   2.25433962446422     -1.36652768211532     -2.36877367448761
  C   2.95721750246038     -1.99722290621702     -3.39924747727128
  C   2.23695246901062     -2.60458672051996     -4.42582363318186
  C   0.84390835272386     -2.56465717917999     -4.39741706391284
  C   0.18840375141858     -1.92375984892472     -3.33934101314415
  C   0.46427265433848      2.23102641362030     -2.18876768692364
  C   0.12070030870603      3.46671244452711     -2.73366111223771
  C   -1.19611283916908      3.91548465593345     -2.61150875840625
  C   -2.12719113879170      3.11479887386192     -1.94956475734218
  C   -1.72292133574955      1.88744084624444     -1.41910032490942
  C   -2.62256605811403      0.95651480409369     -0.71214695064838
  C   -3.99165348563393      1.11060571335301     -0.49818733982196
  C   -4.02241912160122     -1.03350563391261      0.61417885379598
  C   -2.65707717355941     -1.15616336386545      0.38753204631665
  C   -1.78691166930752     -2.28950956056140      0.75770528881529
  C   -2.22574507471508     -3.41993832697681      1.45040108047522
  C   -1.32003564667274     -4.44074879995963      1.74031177686938
  C   0.00698217505714     -4.31032819148730      1.32586175814658
  C   0.38566317541610     -3.16133176321522      0.63430389504321
  C   6.28098051915925      0.33134212919139      0.17855774519863
  O   6.75757230302915      0.89730708163642      1.13518256877743
  H   -1.70359881294837      0.96242943966664      2.02865969465682
  H   -1.18205972404143      2.21616167560963      4.14042365140254
  H   2.99910994142238      1.85189145883389      3.16194866871205
  H   4.34503462813568      1.15226037102068      1.81276856223003
  H   4.95182759559463     -0.93535965222232     -1.88711894150785
  H   4.04610694335196     -2.01908772267283     -3.40188662824168
  H   0.25088233094167     -3.02716561608961     -5.18797846860236
  H   1.48024355540456      1.83841941188825     -2.26316991765418
  H   0.88119622717492      4.05993577758773     -3.24392436684299
  H   -1.49860341027005      4.87859930941597     -3.02782086131222
  H   -3.16261183835951      3.43914881041562     -1.84235211022341
  H   -4.48581887735140      2.00692748208720     -0.86520505983848
  H   -4.55445364175315     -1.83241162551410      1.12913074222740
  H   -3.26796237486889     -3.49876990160480      1.75998328812245
  H   -1.65022299706382     -5.32825523174132      2.28417495937995
  H   0.74793626301774     -5.08450554313520      1.53135034620118
  H   1.41085710636079     -3.01519642225684      0.28821161691155
  O   7.00568909685584     -0.18106813695336     -0.82031001376883
  H   7.95079044803157     -0.01394130840148     -0.63291171472802
  C   -4.71734075354642      0.11612584315189      0.18025758697513
  C   -6.22078907189548      0.23326904287678      0.44732883710368
  C   -6.94301702205741     -0.93237517438505     -0.26257790589439
  C   -6.46488640002909      0.14470752559560      1.96909023399851
  C   -6.79710611722831      1.55913608685897     -0.06909757341046
  H   -6.76975001314232     -0.89987443193049     -1.35022261272314
  H   -6.60580464878616     -1.91211614939987      0.10930302566930
  H   -8.02838167455035     -0.86139838101066     -0.08642665941231
  H   -5.94639465111679      0.95884177479230      2.50064508615750
  H   -7.54290215919498      0.23063219831793      2.17990284062874
  H   -6.11745569971314     -0.81270276641143      2.38639681961398
  H   -7.87366251108549      1.60208662299951      0.15677925480780
  H   -6.32051156834891      2.42824958920703      0.41098072848495
  H   -6.68251368477465      1.66055487352054     -1.15970579242418
  C   1.27673138581937      2.86940167362165      5.05280778761354
  O   0.43707531120218      3.26049383968938      5.83009663440353
  O   2.58945372134125      3.05848578834967      5.22223408924187
  H   2.72239965671738      3.54772885149289      6.05829150925560
  H   2.76081820612711     -3.10508736439805     -5.24283027630993
  C   -1.30665078141681     -1.85311616596661     -3.25724571979920
  H   -1.67186321992301     -2.36469589152710     -2.35239814749869
  H   -1.64453904273029     -0.80566015727541     -3.20945941394582
  H   -1.76907716146742     -2.32768899716473     -4.13281146657929

80
S2_3MC2_solution
  Ru  -0.15196063387154     -0.48756914444640     -0.78528580964732
  N   0.25754088487243      0.71862144393357      1.48402666643811
  N   2.11599413247050     -0.18200797147429     -0.29835396101086
  N   1.05670846015038     -1.41725442422683     -2.42505121477454
  N   -0.49259647876671      1.40706787763137     -1.64740953576163
  N   -2.06664617284474     -0.20546956961527     -0.32702722135052
  N   -0.58610887516829     -2.28073233557689      0.24714350184417
  C   -0.70590836335387      1.13418514338954      2.30720308666923
  C   -0.43640144884540      1.84861423662860      3.47304405612130
  C   0.89822460104119      2.13110206005850      3.77931595317584
  C   1.90339459751499      1.69090282965366      2.91517967982299
  C   1.54356898350273      0.98009577543508      1.75948177211250
  C   2.55675352951513      0.48503331775458      0.78780196216330
  C   3.92484133348460      0.70253767611738      0.98591192991288
  C   4.83720144469272      0.21933363096305      0.04887175371186
  C   4.36692886062994     -0.47274319673918     -1.06560868275054
  C   2.98655898692734     -0.65761549205904     -1.21123308574069
  C   2.40566416155530     -1.37180781417117     -2.37210896345736
  C   3.18800169437420     -1.96830467855072     -3.36676536309170
  C   2.55267439372716     -2.61224489087437     -4.42623064916924
  C   1.16042691946962     -2.64433935871747     -4.46778610733087
  C   0.42449127727560     -2.03465238054169     -3.44473686488602
  C   0.38820765635810      2.17336449488472     -2.30686627548768
  C   0.05343233089303      3.43192722244491     -2.80602068869502
  C   -1.24299818795968      3.90973941256166     -2.61459266406315
  C   -2.16603388283193      3.11421172379179     -1.93263927418610
  C   -1.77242025111703      1.86329236575405     -1.45619411238349
  C   -2.67072756124568      0.93989026044869     -0.72550451138861
  C   -4.01762613995433      1.14942215215805     -0.42888894821407
  C   -4.07252825293825     -1.00333201229696      0.66176009188097
  C   -2.72936277115686     -1.18013350290295      0.34846662369294
  C   -1.88567559825120     -2.35234651383001      0.67962477713304
  C   -2.34767964793018     -3.46879101237973      1.37700878216409
  C   -1.47128839640130     -4.52340733317293      1.64072904348470
  C   -0.15169210990136     -4.43663816355653      1.19736778605728
  C   0.25068025585553     -3.29697903496699      0.50149078823672
  C   6.29718305765670      0.46733800974158      0.27998281012567
  O   6.73209290230164      1.05547960581061      1.24309801098921
  H   -1.73473446606155      0.89187296545479      2.03076742000261
  H   -1.24166248655693      2.17884162890017      4.12992679129398
  H   2.94304475148114      1.90527413441197      3.15033952370312
  H   4.29898523517096      1.24284223991389      1.85291826125709
  H   5.06568519069103     -0.85249709283219     -1.80677126006970
  H   4.27519580121265     -1.93678865024853     -3.31858061803958
  H   0.63171241536479     -3.13809725103469     -5.28458175396927
  H   1.39028865871277      1.75830682959211     -2.43171546404769
  H   0.80671208104772      4.01899947001512     -3.33385973123513
  H   -1.53815297448042      4.89140480803093     -2.99082796069428
  H   -3.18527720099124      3.46471106410761     -1.76943750248950
  H   -4.49363158213869      2.07173381279922     -0.75216703698897
  H   -4.60274230880952     -1.78206828479004      1.20806474040064
  H   -3.38443118880696     -3.51404249500267      1.71047270964926
  H   -1.82040950647220     -5.40194483911560      2.18729542212839
  H   0.56666047907494     -5.23700800285564      1.38178871819647
  H   1.27192365654527     -3.18324076633301      0.13221037392982
  O   7.06234142595785     -0.03129879242314     -0.69521390202736
  H   7.99714148290044      0.16491411056989     -0.48573148135343
  C   -4.74306852693361      0.17633007213020      0.27801324584701
  C   -6.22036788079688      0.35551585632772      0.63921242163643
  C   -7.03212640273986     -0.79033321600317     -0.00242779744877
  C   -6.36511080575628      0.29707553600239      2.17530079518888
  C   -6.77834952761182      1.69600411150478      0.14071866323638
  H   -6.93264791319363     -0.77898737226988     -1.09965715376408
  H   -6.70968793783048     -1.77773534788452      0.36173700536842
  H   -8.09914361883573     -0.67326085687122      0.24584566220415
  H   -5.78031173836695      1.09635047118324      2.65815546723012
  H   -7.42256995761370      0.43021717945894      2.45424099558575
  H   -6.02922177403416     -0.66824252737708      2.58370671721530
  H   -7.83834777856562      1.77839115097594      0.42576541831493
  H   -6.24688785338609      2.55246286426450      0.58432239016064
  H   -6.72052891084869      1.78298441946380     -0.95556270875985
  C   1.20442009437596      2.89955125059201      5.02913608273381
  O   0.35825286434256      3.28587017386171      5.80184039258187
  O   2.51383408631978      3.11281638386163      5.19731452759638
  H   2.63737391541947      3.61472104439001      6.02726004972749
  H   3.14252173543556     -3.08548116278166     -5.21414501369454
  C   -1.07520154723846     -2.04157061861356     -3.43845639554330
  H   -1.45788479947878     -2.56069828526554     -2.54471386963512
  H   -1.46896719810607     -1.01213706118679     -3.41947984083770
  H   -1.46982410216722     -2.54801245634896     -4.32929384176125

218
S2-TiO2_solution_type-a
  Ti  -7.12567034097197      0.01177918183880      0.02078871890826
  Ti  -7.12560010976004      3.40970000082671     -0.16329993741269
  Ti  -3.55329988179288      0.02099999094253      0.10630006975031
  Ti  -3.55029999100995      3.81180001015654      0.14589997254909
  Ti  -0.01560004039786      0.04020038403159      0.24169977306828
  Ti  0.07310001608850      3.76740000209956      0.24279998861876
  Ti  3.70759999974076      3.67510000100944      0.10739999279715
  Ti  -7.39629999910831      4.99779999364798      2.88019999331486
  Ti  -3.38439996966335      1.66279990665208      2.57860000663949
  Ti  -3.60119999741758      5.30710000625473      2.53340000614462
  Ti  0.15690007870860      1.68369975291751      2.71700006079417
  Ti  0.17899999947309      5.33499999879935      2.58460000068236
  Ti  3.74069996642054      1.70039991802906      2.79430004957189
  Ti  3.88120000120045      5.06550000753740      2.99899999817618
  Ti  -5.03590000886370      1.99319999687643     -4.79409999508393
  Ti  -4.99220009224919      2.13839993370760      5.45770001736631
  Ti  -5.43629996545036      5.47140000901786      4.89999999206094
  Ti  -1.82609997761842      1.87720003093632     -4.54319998657443
  Ti  -1.43799998223722      2.13890008362619      5.39870001461880
  Ti  -1.68029999479538      5.73749999778898      4.86009999776193
  Ti  1.51799997457009      1.80469997801899     -4.50010001947668
  Ti  2.02129998376119      1.95959999295499      5.72789999350493
  Ti  1.96399999888621      5.42229999960563      5.05890000047147
  Ti  -5.42509995545044     -0.26209992737267     -2.90190003478367
  Ti  -5.30609998597678      3.55949999817699     -2.49240000594399
  Ti  -1.96499997428868     -0.44160032493492     -2.57670027992329
  Ti  -1.67100001351205      3.56330000326533     -2.31180003328638
  Ti  1.59330005649354     -0.44130001874803     -2.63219988549043
  Ti  1.97590000613512      3.42300000439859     -2.26970000592814
  O   -8.04010000067660      3.68639999829609      3.54989999838842
  O   -3.25870000638231      3.63310001319098      2.14449999095254
  O   -0.13600001525776      3.63350001591303      2.27320000000396
  O   4.45640000386184      3.50490000763902      3.34069999396696
  O   -7.75439997936584      1.70880000208321      0.09689999079473
  O   -7.57329997735547      4.68260000075635      0.99559999169937
  O   -3.36270004518148      1.78560000052661      0.58190001365036
  O   -3.79450000059119      5.57949999817140      0.78310000181151
  O   -0.04690000292275      1.86219996167326      0.68970004311394
  O   0.29899999708050      5.60190000019884      0.86120000287700
  O   4.22640000138218      2.25540000510491      1.02729999236132
  O   4.03159999914859      5.15140000119230      1.15970000237462
  O   -6.81630000359467      0.05239999315321     -1.98280000586528
  O   -7.04679999266379      3.83029999924440     -1.94070000516859
  O   -3.76630003460385     -0.32660006047317     -1.81799994645783
  O   -3.54879999697220      4.07109999543765     -1.86450000455010
  O   -0.07060002548867     -0.59279981749370     -2.96320003404986
  O   0.15639999954348      3.99870000070804     -1.79619999916717
  O   3.74180000038638      3.61559999995190     -1.73750000015590
  O   -7.01080000809690      6.12449999984439      4.49929999832242
  O   -3.41080000170200      2.08309999096409     -5.50310000295830
  O   -3.32819998785703      2.29210000882043      5.79299999342969
  O   -3.58600001120811      6.00079999837684      4.56550000089081
  O   -0.17329999662338      1.69049999918513     -5.22100000207261
  O   0.36629999004148      2.02360001597363      4.63669999938659
  O   0.20930000241478      6.12220000125300      4.58259999917762
  O   3.41030000414298      1.64540000723992      4.80679998791041
  O   3.62669999987410      5.97680000015606      4.67730000323777
  O   -4.84040001023447      1.82009999662592     -2.92420000417449
  O   -5.71289998270676      1.43900001331752      7.19049999583928
  O   -1.70979995375519      1.77980003435986     -2.60219993233879
  O   -1.03210000296914      1.68179999756459      7.02670000451150
  O   1.44699999815696      1.70459998486332     -2.59649998751176
  O   2.30400000380514      1.38730000135923      7.49969999941273
  O   -5.70380000495638      0.30999999321209     -4.67349999777797
  O   -5.50329999853916      3.73799999902860     -4.26579999933145
  O   -5.60029999468611      3.88620000161916      5.67340000070154
  O   -2.36100002295863      0.01500003362319     -4.20769993755735
  O   -1.71790000446736      3.75179999990859     -4.06050000384727
  O   2.31369998392468      0.25739999052127     -4.36760001408102
  O   -1.49870000714176      4.11389999446609      5.32270000094025
  O   2.10360000511322      3.52810000415930     -4.07359999692770
  O   1.98480000535458      3.89519999978588      5.89919999987965
  O   -4.82759999763638      1.90430002211191      3.58579999588447
  O   -5.39690000129295      4.92110000032497      3.09200000396551
  O   -1.78850001632110      1.75760005422036      3.42049999263116
  O   -1.70009999936680      5.71569999783547      2.99670000286457
  O   1.99439999201108      1.72700009616364      2.55570000925825
  O   1.99200000039562      4.89890000054958      3.22060000187654
  O   -5.39439999987326     -0.02639998395548      0.26419998586640
  O   -5.31289998070054      3.31110000400036     -0.20900001232231
  O   -1.61410000859241     -0.05680003686355     -0.59929989877451
  O   -1.72450000146369      3.84350000255078     -0.24880000084743
  O   1.43059999159058     -0.20800010042358     -0.75989996984833
  O   1.90459999509352      3.54140000447954     -0.07990000253321
  Ti  -7.28000004176963     -3.36589997204690     -0.17289997812955
  Ti  -3.59597673255521     -3.68778536972546      0.27165730893054
  Ti  0.06211869578021     -3.65649194007077      0.19060183698873
  Ti  3.79480550573989     -3.21900646919732     -0.04490698926133
  Ti  -7.03782931802855     -1.91216260590821      2.69495087906378
  Ti  -3.47556690040922     -1.99814539992608      2.52961215775741
  Ti  0.11620145562563     -1.91489084604460      2.67804692546235
  Ti  3.63913384488397     -1.63724690152999      2.98163663739272
  Ti  -5.32311111153120     -1.68397353323522      5.06634790887593
  Ti  -1.75100356040605     -1.83635901194924      5.11218258380215
  Ti  1.84829394551697     -1.78576305161807      5.27754524026518
  Ti  -5.36962279222277     -3.69646075171791     -2.23991879004093
  Ti  -4.87583390706996     -0.08961022541708      7.30346799779658
  Ti  -1.81282558744544     -3.87290677619222     -2.16385743258169
  Ti  -1.56182808815469     -0.16746401963214      7.34148325366856
  Ti  1.95088402824529     -3.78256511284513     -2.13949730579352
  Ti  1.60285452032291     -0.27829395683527      7.60898610949561
  O   -7.31847757292272     -3.41338383270211      1.66970883499475
  O   -7.63827613759715     -0.52234867502286      1.79012279198397
  O   -3.74129561479315     -3.81190158732352      2.01931221444765
  O   -3.26480825236408     -0.12023508782868      2.10905405218949
  O   0.54966644539557     -3.77202595995098      2.12190738818775
  O   -0.12737347320793     -0.04916751588584      2.23697857743249
  O   3.95262652766564     -2.95590874270901      1.83120805213270
  O   4.38682433052164      0.01170635539360      2.72596024049000
  O   -7.83060605620269     -1.80426509234704     -0.51458435808937
  O   -3.38187051468940     -1.90365947053937      0.58232442293728
  O   -0.08412444235297     -1.92570164571443      0.76263554170483
  O   4.39266466038353     -1.87891370217853     -0.70067216628694
  O   -7.02831995515369     -4.26368060182864     -1.85434308720248
  O   -3.61219195076345     -4.38017161589895     -1.85395986613860
  O   -3.19377408478181      0.02155330118128      8.04428503914876
  O   0.07527178824992     -4.23033188954960     -1.79973691567020
  O   -0.01114559175017     -0.37992215023714      8.33951289182120
  O   3.50975890755570     -4.39923327437417     -1.63424564707089
  O   -7.08836719719080     -1.92578296419083      4.53377576599383
  O   -3.55011077927660     -2.30421680217559      4.62542363181559
  O   0.13584811665512     -2.36033899990864      4.66289936143986
  O   3.58604765370071     -2.11709528864605      4.73008436587760
  O   -5.40252485550686     -2.17635147638144     -3.08003025062817
  O   -5.47333659105759     -1.79264851020117      6.87739566544041
  O   -2.00776661256266     -2.34272122170470     -2.86717297061394
  O   -1.66922389556082     -2.03764943445329      6.85506658356405
  O   2.16718228873382     -2.20281242898194     -2.87676607442060
  O   2.08373606141114     -1.99324864428758      7.05336903721489
  O   -4.77596947988977      0.02385374485578      5.41186656623965
  O   -1.70070907497419     -0.05632761552731      5.39449569252608
  O   1.35469422708875     -0.06695761893208      5.75258267560259
  O   -5.25630329002621     -1.63605689784082      2.91273864588693
  O   -1.67322698086472     -2.09618900049060      3.06560110503256
  O   1.85435975428817     -1.34858796564432      3.12163878085979
  O   -5.36966276735302     -3.23581117549939     -0.38933930483906
  O   -1.75403693554555     -3.43760581670285     -0.39989994415221
  O   1.82281356558567     -3.22996510768587     -0.32491723135596
  Ru  -1.48468024334237    -11.86899044451344      3.14462330410354
  N   -3.52133683175931    -11.57655072688325      2.98999379144380
  N   -1.52066242540503    -10.07257098000840      2.32336685470084
  N   0.60372905614616    -11.44423383568229      2.98647021202853
  N   -1.45548959463182    -13.09248223415097      1.46645622595397
  N   -1.66006763843799    -13.67040407203348      3.97948671966237
  N   -1.50556558198475    -11.37235331870863      5.16647523789517
  C   -4.49672935446866    -12.42150690028046      3.36905979982174
  C   -5.84407525806877    -12.11367530569371      3.22802932185488
  C   -6.20566810313949    -10.88193196436060      2.67159936645477
  C   -5.19761658222256    -10.00148929587935      2.27350444892879
  C   -3.86213897080997    -10.36798683239534      2.44263467385871
  C   -2.72924599180906     -9.50946976626553      2.06824090697381
  C   -2.80376845643097     -8.22820507345920      1.52873024865231
  C   -1.61340244401577     -7.53746372321439      1.26797604286739
  C   -0.37838359698307     -8.13953134929070      1.53860818661101
  C   -0.35829370198278     -9.42855814203570      2.07171418653108
  C   0.83638629523104    -10.20854464604535      2.43721708002380
  C   2.12664946671768     -9.71548766795415      2.24279190220113
  C   3.21405830287759    -10.49869496979729      2.61950641750572
  C   2.97336199517725    -11.74960153273127      3.17662176902959
  C   1.65895731973437    -12.20854160583998      3.35185595604182
  C   -1.29660421473437    -12.69810511835716      0.19350238104938
  C   -1.28926511246435    -13.60097237017586     -0.86743777801074
  C   -1.45240259095781    -14.96047829589726     -0.59753722222878
  C   -1.61535253967011    -15.37480491222100      0.72452859231539
  C   -1.61354549693193    -14.42457350968017      1.74762758453535
  C   -1.76234444077967    -14.75081305052296      3.18058819645007
  C   -1.99112251367053    -16.01233372845819      3.73771190808135
  C   -2.02946638090297    -14.99083644882546      5.91794435571974
  C   -1.79799659506150    -13.75439166788130      5.32089577729176
  C   -1.67850972922014    -12.44720016230762      5.99773776250838
  C   -1.72229395061148    -12.27955210916283      7.38294502890556
  C   -1.58323285969036    -11.00135069151018      7.92444262068310
  C   -1.40165848271933     -9.91669150449852      7.06512957921625
  C   -1.36941750319673    -10.14472406133871      5.69090780020518
  C   -1.67508635970179     -6.13735959427245      0.75343027768452
  O   -2.79880056719404     -5.66147404005526      0.47167421519047
  H   -4.18553774743673    -13.37316094944862      3.79949381766630
  H   -6.60624687579966    -12.82487265717518      3.54754585491976
  H   -5.44775313681536     -9.03550144234918      1.83806025369926
  H   -3.76316000634255     -7.75454182290183      1.32548869185034
  H   0.54399501276805     -7.59543722495007      1.34242079620173
  H   2.27477222141944     -8.73029336116784      1.80130007828732
  H   3.79881763116491    -12.39275827947850      3.48477512211084
  H   -1.17342613848486    -11.62620846964624      0.02849314602558
  H   -1.15674628801356    -13.23251083899566     -1.88595672462052
  H   -1.45116569916330    -15.69426010027733     -1.40629515827341
  H   -1.73954230823121    -16.43115285541363      0.96293933795520
  H   -2.07025817798802    -16.87528439146886      3.08093889113304
  H   -2.14152976770690    -15.05045239658619      6.99969248305301
  H   -1.85987212291570    -13.14542716500593      8.03086095117406
  H   -1.61504339531795    -10.85745668080712      9.00643570105038
  H   -1.28632150693994     -8.89995768871729      7.44409929722557
  H   -1.23232477697159     -9.32513592058616      4.98333881108845
  O   -0.55959038963889     -5.52014874187983      0.66027242376926
  C   -2.12478051071427    -16.15264355735688      5.12757828209437
  C   -2.38391451814270    -17.50514653909250      5.80042950045327
  C   -1.26893267358063    -17.77294230011013      6.83372081092136
  C   -3.74992363302061    -17.44617324220041      6.51722527714722
  C   -2.40348354876192    -18.65872265220087      4.78810754295660
  H   -0.27917870032367    -17.79916801451801      6.35009975748553
  H   -1.24530639856316    -17.00478417264237      7.62173425175752
  H   -1.43705670044801    -18.74637428987831      7.32173212294246
  H   -4.56362835364502    -17.24714389552983      5.80146266891957
  H   -3.95612778665117    -18.40922703458731      7.01130640831020
  H   -3.77229152030663    -16.66044429413679      7.28808356715078
  H   -2.58083506094308    -19.60708925414963      5.31822315738113
  H   -3.20531426557373    -18.54088197351177      4.04237790322759
  H   -1.44532232549083    -18.74973752193328      4.25271612144197
  C   -7.65786731463552    -10.55328505738301      2.52161596709385
  O   -8.54956668822168    -11.30631261328524      2.83848241070365
  O   -7.86008852722219     -9.33856961458899      1.99957227788448
  H   -8.82402743085649     -9.19234743089614      1.92663977210752
  H   0.41209173464686     -4.57020536530895      2.65957334924680
  H   4.23434642153624    -10.13565162457127      2.47949485318581
  C   1.41749022084993    -13.55910176433837      3.95005092356315
  H   0.83188217849847    -13.48025788935241      4.87627640206175
  H   0.86578656873011    -14.20531083537781      3.25320438681385
  H   2.37273149775019    -14.04464987292704      4.18703264419377

218
S2-TiO2_solution_type-b
  Ti  -7.12845714595200      0.01508969974707      0.01530055874857
  Ti  -7.12560002147117      3.40969999628610     -0.16330000849051
  Ti  -3.55330009736662      0.02099979537814      0.10630034381000
  Ti  -3.55030000780113      3.81180001753941      0.14589998513847
  Ti  -0.01559999563978      0.04019976060553      0.24170009720046
  Ti  0.07309999411693      3.76740001424921      0.24280000010696
  Ti  3.70760000216096      3.67510000446448      0.10739999657535
  Ti  -7.39629999503886      4.99780000350489      2.88019999402016
  Ti  -3.38439990797335      1.66279971521102      2.57860002710507
  Ti  -3.60119999753113      5.30710001255781      2.53339999873384
  Ti  0.15689999237382      1.68369995683099      2.71700003037543
  Ti  0.17900000179220      5.33500000003120      2.58460000297820
  Ti  3.74069995930115      1.70039993715902      2.79430005229532
  Ti  3.88120000185626      5.06550000514949      2.99900000123759
  Ti  -5.03590000403019      1.99319998351537     -4.79409999205868
  Ti  -4.99219998614860      2.13839991347383      5.45769997544482
  Ti  -5.43630003454256      5.47139999854199      4.90000000303776
  Ti  -1.82609999947600      1.87719999234624     -4.54319999215917
  Ti  -1.43799992914087      2.13890019068195      5.39869970398377
  Ti  -1.68030001747842      5.73749999359681      4.86010000575494
  Ti  1.51799999621704      1.80469999472048     -4.50010000581802
  Ti  2.02130004633260      1.95959997304008      5.72789999899134
  Ti  1.96399999547673      5.42229999611782      5.05890000116902
  Ti  -5.42510009122421     -0.26209980627587     -2.90190008944870
  Ti  -5.30609999769440      3.55949999184563     -2.49240000507346
  Ti  -1.96499998374553     -0.44159977957248     -2.57670011931563
  Ti  -1.67099999356348      3.56329999467151     -2.31179999982417
  Ti  1.59330003542606     -0.44129996669632     -2.63219998516424
  Ti  1.97590000139289      3.42300000141189     -2.26970000316856
  O   -8.04010000030566      3.68639999993530      3.54989999782687
  O   -3.25870000227216      3.63310003227586      2.14449999321698
  O   -0.13600000257485      3.63350001579063      2.27320000281971
  O   4.45640000508942      3.50490001293850      3.34069999532837
  O   -7.75439998788528      1.70880000335267      0.09690005934874
  O   -7.57329999786967      4.68259999506944      0.99559999554220
  O   -3.36269999892992      1.78560002992752      0.58189998418501
  O   -3.79450000160433      5.57950000205190      0.78310000132398
  O   -0.04690000688538      1.86220003454036      0.68969999557344
  O   0.29899999962677      5.60190000038481      0.86120000279144
  O   4.22640000275756      2.25540001088793      1.02729999180029
  O   4.03159999878973      5.15140000189994      1.15970000342549
  O   -6.81629999924977      0.05239996774181     -1.98279998048615
  O   -7.04679999795309      3.83029999937943     -1.94070000855792
  O   -3.76629999018727     -0.32660001071644     -1.81800001697462
  O   -3.54879999752314      4.07110000078610     -1.86450000683145
  O   -0.07060000891407     -0.59280001114192     -2.96319999882928
  O   0.15640000215499      3.99870000033243     -1.79619999969419
  O   3.74180000142906      3.61559999929574     -1.73750000048978
  O   -7.01079999618235      6.12450000223935      4.49929999844171
  O   -3.41080000278589      2.08309999335532     -5.50310000161528
  O   -3.32820000898250      2.29209998023630      5.79300003148601
  O   -3.58599999806405      6.00080000073197      4.56549999742147
  O   -0.17330000119933      1.69049999833145     -5.22100000279806
  O   0.36629999350618      2.02360000181230      4.63670002452276
  O   0.20930000281975      6.12220000013910      4.58259999875822
  O   3.41029999805774      1.64540001033541      4.80679998578195
  O   3.62670000103102      5.97680000046760      4.67730000508238
  O   -4.84040000062586      1.82009998111609     -2.92419998996065
  O   -5.71289995923143      1.43900002583601      7.19050003310136
  O   -1.70979999789987      1.77979997809513     -2.60220000177063
  O   -1.03210009606683      1.68180009084503      7.02670005195991
  O   1.44699999678694      1.70459999475640     -2.59650000283153
  O   2.30399998828765      1.38730001982780      7.49970001216460
  O   -5.70379998356717      0.30999997084743     -4.67349999545611
  O   -5.50330000049233      3.73799999218832     -4.26579999980466
  O   -5.60030000344699      3.88620000851559      5.67340000170689
  O   -2.36099999391674      0.01499997587511     -4.20769999353276
  O   -1.71790000383824      3.75179999550717     -4.06050000186927
  O   2.31369999329149      0.25739999654025     -4.36760000424122
  O   -1.49869997479968      4.11389998164539      5.32270001519059
  O   2.10360000314356      3.52809999869912     -4.07359999898816
  O   1.98479999713062      3.89519999460060      5.89920000172373
  O   -4.82760000717554      1.90430003852698      3.58579999412558
  O   -5.39689999528859      4.92110000424670      3.09200000433772
  O   -1.78850001344162      1.75760003914551      3.42050002181663
  O   -1.70009999688308      5.71569999890358      2.99670000064697
  O   1.99439999734878      1.72700000134071      2.55569998799769
  O   1.99200000212091      4.89890000153444      3.22060000455186
  O   -5.39439998415736     -0.02640002295449      0.26419996599812
  O   -5.31289999892219      3.31110000702865     -0.20900000690539
  O   -1.61409999809095     -0.05679997226946     -0.59930003428368
  O   -1.72450000089802      3.84350001691906     -0.24880000241445
  O   1.43059999811909     -0.20799997255199     -0.75990001875981
  O   1.90459999788766      3.54140000941599     -0.07990000568958
  Ti  -7.27999993861619     -3.36589991627581     -0.17290009913035
  Ti  -3.68968397510759     -3.68418523577322      0.43598700451269
  Ti  0.01953292316256     -3.57259367577446      0.27911616337491
  Ti  3.77402266769775     -3.17938190097887     -0.06306655955336
  Ti  -7.04192403826012     -1.89536089129942      2.69446008628529
  Ti  -3.45806907937463     -1.93813620349606      2.60903295533221
  Ti  0.12086313092404     -2.05121914602665      2.65952793081332
  Ti  3.68355083305088     -1.66286561834082      2.94351185546190
  Ti  -5.35705539189004     -1.66259888711077      5.07260831255015
  Ti  -1.73176417800780     -1.94491898960901      5.14476015008121
  Ti  1.88141588184422     -1.79320138994502      5.26955613078546
  Ti  -5.36959006784924     -3.67652406823092     -2.28260771245316
  Ti  -4.87286124261888     -0.08513453126810      7.30838778113686
  Ti  -1.83570130109521     -4.00401272580393     -2.09442275414978
  Ti  -1.54485437426341     -0.16184525849897      7.34198580035464
  Ti  1.88296574267546     -3.76647752379235     -2.08060354183978
  Ti  1.63198443268942     -0.28879904252491      7.60240735141129
  O   -7.24148046883094     -3.41174273532132      1.65989837412630
  O   -7.65308283482512     -0.51598542580346      1.78002022402427
  O   -3.74107619984816     -3.80188250349831      2.15593454147562
  O   -3.27095556099561     -0.11548612415905      2.10523966441162
  O   0.30513812338914     -3.83614936734276      2.01233391532591
  O   -0.04814926258049     -0.07202442676978      2.22275419730772
  O   4.08385482992967     -2.96552205218140      1.79823623487072
  O   4.37712447865767      0.01019154513489      2.70356123868201
  O   -7.84027320779557     -1.81118871585856     -0.51129733366992
  O   -3.32706638537528     -1.93151347528416      0.60274459049605
  O   -0.30607564342175     -1.90559460783976      0.66718363502184
  O   4.36472108607321     -1.84473925257298     -0.74190622604956
  O   -7.01481151695236     -4.25624665533891     -1.87518385409010
  O   -3.64921899043374     -4.55556127283117     -2.31814634558648
  O   -3.18897816886004      0.01080497642075      8.03663220834435
  O   0.03920524970399     -4.29777487290702     -1.75423944637308
  O   0.03796316443561     -0.34101108514812      8.34019430683178
  O   3.44922070164546     -4.39489517119021     -1.59950253558797
  O   -7.11852440765975     -1.91433411457292      4.53005622531812
  O   -3.57421085689005     -2.22198613323845      4.63352602854884
  O   0.17442314599262     -2.31529262785072      4.63889283933550
  O   3.61977600487914     -2.07730079380314      4.71151045471214
  O   -5.40616579701913     -2.15944386578485     -3.13226772991276
  O   -5.47811922544076     -1.78788431158499      6.88306326898353
  O   -1.98465684699523     -2.36962351551545     -2.49655238897874
  O   -1.54731415401807     -2.04302024704051      6.94982436325194
  O   2.11633614082098     -2.21449757092685     -2.88044937883608
  O   2.05597813754886     -2.04068640746442      7.02935933161293
  O   -4.81080892970728      0.03961089931570      5.41108643938992
  O   -1.71164481569436     -0.11747741300227      5.43466065454475
  O   1.40647320611888     -0.07405883004589      5.73458658406640
  O   -5.27283536505858     -1.59752576287903      2.91836536782119
  O   -1.67782230494123     -2.03112692106326      3.11126613338984
  O   1.88522627891793     -1.53575782170621      2.96132780880682
  O   -5.34630046120466     -3.19711188438397     -0.44884229619152
  O   -1.90962405540595     -4.03919023055911     -0.22110788464074
  O   1.79035445132048     -3.14825509266496     -0.29374220101806
  Ru  -1.61665781416607    -10.72953113262883      4.09643725975242
  N   -0.75615311602624    -11.07223927729660      6.03228886704944
  N   -1.50540057959312     -8.90162424298098      4.84412799323311
  N   -2.40439098305971     -9.66646587117807      2.49798481348479
  N   -3.50867749709071    -11.31428036715214      4.72981575263166
  N   -1.80754969137870    -12.48610119190560      3.16948484181714
  N   0.23067019311472    -10.89142461477569      3.15696629344300
  C   -0.40328841795051    -12.25024466043671      6.59555640800022
  C   0.16058116062029    -12.29274336801327      7.88017523115099
  C   0.36703955640797    -11.12060158089292      8.59815333446049
  C   0.00013000276973     -9.90914621144164      8.01787271294986
  C   -0.55845505814361     -9.91109583654334      6.74069404697808
  C   -0.98016064338456     -8.66988405898096      6.06885425054822
  C   -0.89113237296828     -7.35857967203702      6.56049923579135
  C   -1.34952928874067     -6.30973396818080      5.75060247054081
  C   -1.88960622158987     -6.58397032189693      4.48978388565118
  C   -1.96426711144354     -7.89756520750687      4.06442954727077
  C   -2.48686721103673     -8.33040007412187      2.77312102843320
  C   -3.01460089193524     -7.42721406954649      1.86389545532749
  C   -3.40384525022092     -7.87188068118922      0.60335527377343
  C   -3.28805335661924     -9.23488101536604      0.30009718643228
  C   -2.80913741398941    -10.09831323557314      1.28666380925551
  C   -4.30233179043075    -10.65812126742377      5.59008868327107
  C   -5.56195900483980    -11.13445786844908      5.94797036475303
  C   -6.01371228700004    -12.33233382744203      5.39233020110686
  C   -5.18991284838829    -13.01897459589709      4.50019868842418
  C   -3.93595037396848    -12.49495684155452      4.18134553003179
  C   -2.97753285940329    -13.14612616773777      3.26610305814711
  C   -3.17960272203340    -14.32102956631368      2.53714401969007
  C   -0.96703171678973    -14.07587234755013      1.61918429116071
  C   -0.80946269812952    -12.90887951399215      2.36329856981272
  C   0.36545628642618    -12.01340329908863      2.38249279104097
  C   1.54801007925603    -12.25958398117363      1.68233404619891
  C   2.60246890689079    -11.35088581049193      1.77526312194278
  C   2.45030715583838    -10.21299694233823      2.56885584113799
  C   1.24734638366455    -10.01965382974262      3.24433140406439
  C   -1.32901752355073     -4.86722770457111      6.10251934760412
  O   -0.89247265254728     -4.50160032434123      7.27105797285471
  H   0.43222782051972    -13.26139808093365      8.30194039572511
  H   0.14274611177531     -8.96840172761691      8.54911224957900
  H   -0.47112555413035     -7.15776125319288      7.54603293682092
  H   -2.22996254880442     -5.76128455264811      3.86531700979866
  H   -3.09853861433862     -6.37370718758071      2.12068464923644
  H   -3.57483381480945     -9.63435552628959     -0.67340360440146
  H   -2.73672980081732    -11.17005853251542      1.09927979814903
  H   -3.91090039183059     -9.72513681755446      5.99923854362073
  H   -6.17144547887268    -10.56594088924693      6.65223728985154
  H   -6.99586065850587    -12.73289200406232      5.65183986102176
  H   -5.51364784678597    -13.95956153888428      4.05438905766619
  H   -4.13019370961702    -14.84169091719962      2.62506307124927
  H   -0.15822966028641    -14.41148078627534      0.97157106062517
  H   1.64214706898621    -13.15729085408257      1.07108129967603
  H   3.53282227825312    -11.53332882125131      1.23345551987118
  H   3.24856733531616     -9.47606428529196      2.67119802049730
  H   1.08508061293044     -9.14375281056659      3.87479774923973
  O   -1.74817736314836     -4.06850965896584      5.25476521037746
  C   -2.16676548063745    -14.80968305749073      1.69796684179833
  C   -2.32920678184304    -16.08936815635628      0.87051240333260
  C   -2.17847095578855    -15.73776166606076     -0.62473163259921
  C   -1.23053535692136    -17.09261091650835      1.28109252161467
  C   -3.70065993875786    -16.74457887141082      1.08744011465895
  H   -2.94290245240951    -15.00836165571016     -0.93747249983395
  H   -1.18789933746752    -15.31312983545591     -0.84872646741351
  H   -2.30135171026728    -16.64549467686290     -1.23698653932843
  H   -1.30912099049289    -17.34934656874670      2.34974930522407
  H   -1.33547472692490    -18.02136244797052      0.69775047323933
  H   -0.22084279287786    -16.69409956360225      1.09830662590193
  H   -3.77094345670907    -17.65613185180179      0.47443313190762
  H   -3.85492499945481    -17.03677450785123      2.13801731385840
  H   -4.52561739529759    -16.07861220331357      0.78957845445153
  C   -3.83480549926088     -6.80074480311077     -0.32483303933948
  O   -3.72852054432722     -7.00751686864805     -1.59754323467296
  O   -4.21433529934938     -5.71400163326049      0.14546646126310
  H   -1.03554865740350     -3.49117910214371      7.33494436091877
  H   -3.80513550628333     -6.08705283208821     -2.05235190179290
  H   0.80641560121009    -11.14677966572889      9.59745244660530
  C   -0.62290750815746    -13.52141048197771      5.83681431370392
  H   -1.68880270018391    -13.66172628511779      5.60825607252427
  H   -0.07009735647320    -13.51487260269033      4.88727960640832
  H   -0.28215883700908    -14.38030209497246      6.42896577602617

80
S3_ground_vacuum
  Ru  -0.09279424211253      0.00911853282628     -0.00497285685418
  N   0.29265573089709      0.99418965726341      1.78519158570703
  N   1.88844350423398      0.00481300797138     -0.00807305883518
  N   0.28696835413637     -0.97391055476169     -1.79692179432392
  N   -0.50392335754032      1.80065518809265     -0.99107422192733
  N   -2.08933731297771      0.00675500924349      0.00196141056513
  N   -0.48867571021992     -1.78229208696846      0.98740807675528
  C   -0.60623869324802      1.47563746122381      2.66112008964658
  C   -0.23276449538852      2.11511831624139      3.83856303383060
  C   1.12843188002523      2.26585324638990      4.12389011932143
  C   2.06805881410600      1.77017767105411      3.21640420722286
  C   1.62998845410305      1.13645649375263      2.05232214974139
  C   2.54059701359318      0.57475350239300      1.03633620281688
  C   3.93437686722831      0.57597282942958      1.06155316973530
  C   4.63341058742300     -0.01932121628498      0.00257934242360
  C   3.93554628016436     -0.60162754707487     -1.06385804072146
  C   2.53843529690452     -0.57490106597905     -1.04678313500808
  C   1.62343401331043     -1.12487857144472     -2.06572800322227
  C   2.05449058625554     -1.75566940774711     -3.23414232350842
  C   1.11039607227072     -2.23904957898224     -4.14354560238017
  C   -0.24936253437440     -2.07970226945725     -3.85590241286705
  C   -0.61637200479127     -1.44387200462744     -2.67463204141555
  C   0.39047022400655      2.67868612365595     -1.47325816028333
  C   0.01317480476568      3.85477893110073     -2.11835314016421
  C   -1.34688646123893      4.13155590626653     -2.27043276278538
  C   -2.28076499241669      3.22244250228251     -1.77168253522017
  C   -1.84304309906769      2.05959214499847     -1.13314333649156
  C   -2.74878213142807      1.03677769086778     -0.56818111770720
  C   -4.14715684814705      1.05205260707178     -0.57577180226828
  C   -4.13390079157371     -1.04881684659412      0.59470551335523
  C   -2.74059231412273     -1.02917667574557      0.57972064065917
  C   -1.82515712303155     -2.04633350650685      1.14048961990857
  C   -2.25281909616199     -3.20833388104441      1.78715290456537
  C   -1.31137175445313     -4.11089303120710      2.28344958000311
  C   0.04627290926136     -3.82861975777955      2.12053352390015
  C   0.41328466178042     -2.65396322123260      1.46723113754771
  C   6.13589530028629     -0.00188050071983      0.07190847181082
  O   6.73725851457827      0.50467993952150      0.98277992966459
  H   -1.65712778577122      1.33777145389496      2.40001248110516
  H   -0.97778602842778      2.49767340913745      4.53833020896104
  H   3.13166437397216      1.88123423467664      3.42540522593358
  H   4.50590265213663      1.02119986527054      1.87703425879715
  H   4.48788110328199     -1.06250282424020     -1.88206090285452
  H   3.11663676973631     -1.87356754947361     -3.44619131131049
  H   -0.99814650015346     -2.45256572508366     -4.55686981387663
  H   -1.66586249393865     -1.29928273755303     -2.41156416105104
  H   1.44267512539837      2.42299997031096     -1.33355486562090
  H   0.77814211704521      4.53721195738733     -2.49237333234921
  H   -1.67853629691990      5.04356531196189     -2.77102686166642
  H   -3.34824815645450      3.41672166947602     -1.87832416429845
  H   -4.67209949991518      1.88467347418993     -1.03821836623306
  H   -4.65616182688370     -1.88328886352183      1.06072276601649
  H   -3.31849309523822     -3.40718529679912      1.90300200689616
  H   -1.63535701879495     -5.02185570657016      2.79090435044466
  H   0.81704326188734     -4.50541860547421      2.49283778394867
  H   1.46328489806988     -2.39397390164037      1.31938776251692
  O   6.69643779496783     -0.60702347335675     -0.97975736224008
  H   7.66528602112077     -0.56534374726354     -0.88198642311168
  C   -4.87234633423483      0.00064844800685      0.00993293388907
  C   -6.40347987021806     -0.03916496121115      0.03056913091184
  C   -6.87588730627285     -1.31257213881005     -0.70721794769896
  C   -6.87990928034823     -0.07868238116652      1.50042594681984
  C   -7.01947563885910      1.18856159892630     -0.65744785137604
  H   -6.54133492247311     -1.31317312623814     -1.75632243304853
  H   -6.50774106499035     -2.23300375834615     -0.22860548102187
  H   -7.97534895352328     -1.35722747770954     -0.70228007837652
  H   -6.54805682674785      0.81456789608719      2.05225312815445
  H   -7.97937960616728     -0.10725108098899      1.53361551663312
  H   -6.51205800231330     -0.96852736930319      2.03390999567057
  H   -8.11588596806176      1.11689820165401     -0.62192003351174
  H   -6.73934695590400      2.12809745646243     -0.15558310477531
  H   -6.73285093295910      1.25496692036315     -1.71885127213901
  C   1.52106900743860      2.95618385021103      5.40272419462675
  O   0.71389436435710      3.37477396857335      6.18920315676786
  O   2.84854584419004      3.03668575053638      5.53992617649355
  H   3.04767366888840      3.48927347263965      6.37982377513506
  C   1.49602524078989     -2.92447479410128     -5.42675209293061
  O   0.68527519234797     -3.33489607479303     -6.21371254785950
  O   2.82321063598014     -3.01232801498180     -5.56859256569415
  H   3.01494424181139     -3.46185436174681     -6.41186355439702

80
S3_ground_solution
  Ru  -0.09792805692566      0.01251199146723     -0.00621183069630
  N   0.27836909530752      0.99178048314658      1.77765263719059
  N   1.87557872533074      0.00850214005247     -0.00745661272966
  N   0.27499852170229     -0.96402823002046     -1.79180287960968
  N   -0.50854872676882      1.79862591675402     -0.99083238082488
  N   -2.09258343100346      0.00816090539076      0.00044633524892
  N   -0.49021887057294     -1.77600886656624      0.98160268296410
  C   -0.63051213382612      1.47116100999506      2.64297400732598
  C   -0.26473601810718      2.11207532691478      3.82089342559344
  C   1.09445087538346      2.26498362270297      4.11611174287652
  C   2.04291524358490      1.76982802254070      3.21732866542355
  C   1.61301702020126      1.13433360851232      2.05179821756760
  C   2.52611189790754      0.57306769962429      1.03923140650687
  C   3.91874281772937      0.56932567586970      1.06935050769967
  C   4.61778050490341     -0.02518153052740      0.00978965137262
  C   3.92014823675464     -0.60079038858891     -1.06144983752339
  C   2.52507985925313     -0.56945035504119     -1.04637237422785
  C   1.60913749892777     -1.11636491583807     -2.06484516769726
  C   2.03417488841032     -1.74794879241923     -3.23444566605127
  C   1.08236054292900     -2.22876191993839     -4.13750879817437
  C   -0.27577403010293     -2.06659138997296     -3.84260217897142
  C   -0.63705656227352     -1.43015087919418     -2.66100342099587
  C   0.39264830853741      2.66749619749261     -1.47485646599139
  C   0.01678855049780      3.83967842537670     -2.12730461967045
  C   -1.34189718469849      4.11847050583677     -2.28282881063774
  C   -2.28132602146027      3.21770152888697     -1.78098076687140
  C   -1.84575178251839      2.05870322918672     -1.13478917248753
  C   -2.75042103744361      1.03814504622580     -0.56729294188973
  C   -4.14830203893585      1.05586719261772     -0.57294726790329
  C   -4.13318249399948     -1.05190614484658      0.59173542949424
  C   -2.74032976630109     -1.02851498718894      0.57611860333331
  C   -1.82433689230093     -2.04348896164735      1.13637798375070
  C   -2.24823936029979     -3.20478143636280      1.78604830584995
  C   -1.29981200195007     -4.10013235078425      2.28052771816391
  C   0.05597868992733     -3.81387510601720      2.11389422160391
  C   0.41985623913771     -2.63985414533256      1.45820879230107
  C   6.11159986672609     -0.02363677134655      0.07232371961087
  O   6.74348635972492      0.46851072866970      0.97966251067688
  H   -1.67909778334434      1.33221937749754      2.37580021220426
  H   -1.02698051953239      2.48852596604655      4.50347123081766
  H   3.10756291865398      1.87579941055504      3.42104505334480
  H   4.47141972692057      1.01361972977451      1.89644488014711
  H   4.45912997903451     -1.06384038792362     -1.88623973216630
  H   3.09766640451674     -1.86166290579911     -3.43945143254517
  H   -1.04046335602636     -2.43200205484873     -4.52843892176293
  H   -1.68465162258593     -1.28366517153698     -2.39393602918359
  H   1.44332610320076      2.40885752480507     -1.33222386284480
  H   0.78594670962384      4.51581787200603     -2.50395606693067
  H   -1.67060399291814      5.02777514562665     -2.79029825673300
  H   -3.34883882196780      3.41066973420783     -1.89050942311123
  H   -4.66498663716290      1.89458982068472     -1.03303109520378
  H   -4.64909220444366     -1.89159158464234      1.05524986258120
  H   -3.31370677139227     -3.40394681871393      1.90411296075842
  H   -1.61937269699892     -5.01112451492356      2.79080131676430
  H   0.83196725666427     -4.48564284542870      2.48428483389526
  H   1.46796740729086     -2.37595758476896      1.30692453517807
  O   6.67415119933663     -0.62681668415366     -0.98060897907480
  H   7.64486293536826     -0.58993117805058     -0.87206295337270
  C   -4.86624029812032      0.00084834268633      0.01071439347350
  C   -6.39835517432145     -0.04102619787094      0.03425480716945
  C   -6.87351206336468     -1.30949801582407     -0.70608487208173
  C   -6.87463353848594     -0.08963788563773      1.50177540504581
  C   -7.01797409849565      1.18804173079053     -0.64571186856092
  H   -6.53931004529170     -1.30273907981659     -1.75596362938865
  H   -6.49483835809795     -2.22821571604870     -0.23239395565805
  H   -7.97429225643076     -1.35664567683250     -0.69768564178636
  H   -6.54225885672382      0.80292138310888      2.05571963704030
  H   -7.97535134345955     -0.12273408389342      1.53720787821156
  H   -6.49521994912945     -0.97927604370450      2.02741936207768
  H   -8.11551839816536      1.11253399981963     -0.60793386722043
  H   -6.73129351241084      2.12449766264120     -0.14203555192391
  H   -6.72558593209823      1.26264136249595     -1.70486270516216
  C   1.48247653277829      2.95107944730180      5.38881849762674
  O   0.68217913053693      3.37197571252064      6.19187224972808
  O   2.80768993063562      3.04622124693524      5.53984936162904
  H   2.98866230513816      3.49737900101638      6.38802702961765
  C   1.46543596842320     -2.90855489243393     -5.41506982413815
  O   0.66197961530689     -3.32028148723661     -6.21971990297703
  O   2.78995072844163     -3.00888926819215     -5.56895756443945
  H   2.96710703652202     -3.45522936733269     -6.42050573387585

80
S3_oxidized_vacuum
  Ru  -0.12345564741817      0.01388997560973     -0.00622698123659
  N   0.31532159192240      1.10276772144027      1.71237187456026
  N   1.90195364403684     -0.04017685062464      0.01211808185484
  N   0.30039490482501     -0.85293274261806     -1.85186665166501
  N   -0.54124958168111      1.80700722295336     -0.98888121603089
  N   -2.11099890634910     -0.00575219978354      0.01163643484632
  N   -0.46322623099903     -1.79847184377303      0.99677322452763
  C   -0.59041733481260      1.69796655382463      2.51103937390408
  C   -0.22373018379481      2.33895396920866      3.68952506987865
  C   1.12843236881177      2.37796895447196      4.04668045270038
  C   2.07347356550731      1.77812490173077      3.20657457378146
  C   1.64618683802962      1.14425096078398      2.04041840957823
  C   2.55022059842789      0.50284183841468      1.06733854722541
  C   3.94235408105749      0.43362069961758      1.13058108471716
  C   4.63520099812704     -0.19938752486775      0.08988888639090
  C   3.93819387052216     -0.74000057588944     -0.99845241655165
  C   2.54260712404492     -0.64130933048555     -1.01377034784436
  C   1.62918207985776     -1.11115846989641     -2.07294401751083
  C   2.04548322330480     -1.74861152435540     -3.24117286688326
  C   1.09321678354809     -2.12455170456370     -4.19510632623837
  C   -0.25659351855026     -1.84269363689173     -3.95883232736976
  C   -0.61282086539969     -1.19987710750903     -2.77812364104649
  C   0.34836979446809      2.68882505159976     -1.47135731325264
  C   -0.04233922708804      3.86486136375594     -2.11093702947419
  C   -1.40546981261153      4.13242231283626     -2.25461106683999
  C   -2.33418640838236      3.21578866482363     -1.75452881128816
  C   -1.88590486954108      2.05466952347126     -1.12218693676751
  C   -2.78064412508549      1.02299442261454     -0.55630963997945
  C   -4.17727743168179      1.01888535603331     -0.55682870027003
  C   -4.12528893712970     -1.09502964115648      0.61483768670934
  C   -2.73736665693031     -1.05783381489962      0.59451235164401
  C   -1.80220232673271     -2.06851489954302      1.15239517403633
  C   -2.21697060887246     -3.23087060180574      1.79958442365424
  C   -1.26240518352437     -4.12727205044404      2.29368807366003
  C   0.09354342234386     -3.83880285175868      2.12790138191064
  C   0.45054639065203     -2.66195308576431      1.47277109419707
  C   6.14449124760568     -0.25040120357684      0.20042866694329
  O   6.72234108341449      0.23235618447460      1.13554210309615
  H   -1.63379116600373      1.64555250144832      2.19540408292736
  H   -0.96680807155081      2.80966569695758      4.33721581235059
  H   3.13045101584780      1.81429053665730      3.47187941663205
  H   4.51873290390920      0.85808138095480      1.95492668975910
  H   4.48979581585146     -1.21609745764683     -1.80932113689715
  H   3.10006161647014     -1.95609170890230     -3.42374601396872
  H   -1.00572534229698     -2.12870822368416     -4.70059258581253
  H   -1.65392723838179     -0.96064447918456     -2.55477816319200
  H   1.40345308282576      2.44081644861060     -1.33908044273371
  H   0.71523137755256      4.55483338754092     -2.48751768127635
  H   -1.74501279788705      5.04470476952847     -2.75079308762388
  H   -3.40307039385508      3.40643790385035     -1.85693701599791
  H   -4.72219597228337      1.84231626799849     -1.01327990893265
  H   -4.64068514172790     -1.93433940038554      1.07963916447208
  H   -3.27950581823370     -3.44301524394591      1.92232138140417
  H   -1.57941743705589     -5.04064811294943      2.80293901423310
  H   0.86833808951781     -4.51219092753125      2.49914353933533
  H   1.49835849301047     -2.39580657108214      1.32134914831631
  O   6.69337314600943     -0.87467908897182     -0.83753781837561
  H   7.66468404736932     -0.88812604950844     -0.73647891662809
  C   -4.88390814022133     -0.04804480355585      0.03107237325542
  C   -6.40761181180348     -0.11198364523718      0.05376290332445
  C   -6.85055290057845     -1.38943158948643     -0.70259381995728
  C   -6.87497355539948     -0.18737586451524      1.52845435946116
  C   -7.04749814542180      1.11400239485647     -0.61445336913843
  H   -6.52175950877688     -1.36876241089026     -1.75303349891309
  H   -6.46917586786923     -2.31025408315121     -0.23518159340456
  H   -7.94893952969722     -1.44995460615502     -0.69412570464272
  H   -6.56031204968324      0.70140545299823      2.09682335168160
  H   -7.97366990632829     -0.23264023966356      1.55638741560385
  H   -6.49890060560691     -1.08380704535047      2.04484103841155
  H   -8.14171599584674      1.02091982411777     -0.57404349523744
  H   -6.78567430924348      2.05177236427844     -0.09929776417070
  H   -6.77199737138126      1.19920686545654     -1.67756643013000
  C   1.50448555866344      3.07774419581616      5.33547706802283
  O   0.67599083932158      3.57698552860368      6.04534795986639
  O   2.81907835113109      3.05015093745001      5.54096659791336
  H   3.03017014325335      3.50832568880287      6.37712603835558
  C   1.46002665646992     -2.82450454323312     -5.48614441251722
  O   0.62730704811608     -3.14643722843903     -6.28741361090608
  O   2.77420130352537     -3.01491684459796     -5.58371335929770
  H   2.97649201508907     -3.46706148305491     -6.42531277849131

80
S3_oxidized_solution
  Ru  -0.12016176769641      0.03351186407456     -0.02181895483559
  N   0.30697281762624      1.10981348505504      1.69710031235114
  N   1.89910816647970     -0.00516737922896     -0.00246083933731
  N   0.30254513798078     -0.83323983103854     -1.85559097285157
  N   -0.53637231278987      1.81589960692479     -1.00408272293504
  N   -2.10231792379057      0.00599197020456     -0.00664230792943
  N   -0.44462660705395     -1.76906047542938      0.98193340793251
  C   -0.61502899974897      1.66795521662738      2.49687786304781
  C   -0.26312392020172      2.27750756559606      3.69626820757504
  C   1.08391374417979      2.31965484601402      4.06449741119249
  C   2.04458181412065      1.76098945511831      3.21589916239303
  C   1.63143015418269      1.15510369770181      2.03146759647874
  C   2.54167777780541      0.53471000962174      1.05319421741013
  C   3.93254199634809      0.46887287919907      1.12114241706273
  C   4.62555988856232     -0.16006935703318      0.08055837010722
  C   3.93311393338951     -0.69778111949841     -1.01057835524742
  C   2.53975458430796     -0.60126131505193     -1.02700377402417
  C   1.62804779876621     -1.08526937843586     -2.07840986284006
  C   2.03953193923831     -1.74455743141459     -3.23469116944341
  C   1.07839780082521     -2.14610580443305     -4.16709182662157
  C   -0.26928862593492     -1.86785758000373     -3.92638416334056
  C   -0.62057044511344     -1.20080742361662     -2.75806389979106
  C   0.35973019150501      2.68490923476971     -1.49062239695135
  C   -0.03109563021470      3.85183060178593     -2.14465326751136
  C   -1.39196763058607      4.11773086839862     -2.29555867317064
  C   -2.32559303673655      3.21217553894183     -1.78933440016442
  C   -1.87794751489527      2.06049462808347     -1.14252209926697
  C   -2.76929899777677      1.03275252408332     -0.57112244511418
  C   -4.16565839065172      1.03024101872472     -0.56328787805907
  C   -4.10529096160210     -1.08545179648148      0.60779423773382
  C   -2.71829324098812     -1.04433544620629      0.58075141710058
  C   -1.77851204851647     -2.04690250768803      1.13999323528197
  C   -2.18434482431187     -3.20666005887695      1.79428668645235
  C   -1.21813056811160     -4.08766677299881      2.28919265412479
  C   0.13290770951230     -3.79000585610799      2.11835140108382
  C   0.48179181271884     -2.61527537472236      1.45574113439093
  C   6.12253947836510     -0.22608776783887      0.17900027350428
  O   6.74604357521323      0.24601586868623      1.09986932629875
  H   -1.65423611664113      1.61357450713540      2.17030282160511
  H   -1.03124437169004      2.71155238708930      4.33666962854751
  H   3.10199199507069      1.78985466958768      3.47528656136344
  H   4.48266085518480      0.89582777163384      1.95906800594566
  H   4.47031118561445     -1.17645669969616     -1.82751993626400
  H   3.09591392433380     -1.94528672373230     -3.40617406698465
  H   -1.03689503326962     -2.16536875038149     -4.64102465074661
  H   -1.65990798129980     -0.95935949743188     -2.53149944605898
  H   1.41256122995410      2.43356506408918     -1.35110664743600
  H   0.73070202178106      4.53331740501136     -2.52609767409341
  H   -1.72904940593517      5.02305695741830     -2.80454640664071
  H   -3.39491193980865      3.39585269677690     -1.89657385345256
  H   -4.70053979689681      1.86047700140105     -1.01724375501868
  H   -4.60901844694706     -1.92899438088942      1.07681253934377
  H   -3.24575017448115     -3.42184728775279      1.91914388553370
  H   -1.52614560488504     -4.99975451515044      2.80470882387200
  H   0.91692246037683     -4.45162964860877      2.48925940160756
  H   1.52602319997079     -2.34016747301608      1.29904833987679
  O   6.67451268137408     -0.85822398191973     -0.85770777473315
  H   7.64515357894891     -0.86988790277094     -0.73627707001288
  C   -4.85741299245200     -0.03738033536823      0.02872362339355
  C   -6.38475820009839     -0.10137664202512      0.06748527176177
  C   -6.84348134971919     -1.38098255873369     -0.66560245738924
  C   -6.84048594344631     -0.15447643692893      1.54225055823628
  C   -7.02996705975410      1.11603766542131     -0.60852624316527
  H   -6.51907451070135     -1.37114241350415     -1.71836830183406
  H   -6.44884121866121     -2.29286940403167     -0.19205146456259
  H   -7.94322895239102     -1.44089718274683     -0.64592972428873
  H   -6.51372830902819      0.74352365104288      2.09036317324246
  H   -7.94017882647228     -0.20050522793048      1.58567614554699
  H   -6.44628823490824     -1.03934697541178      2.06481856417653
  H   -8.12526577772547      1.02093440237037     -0.55882756737822
  H   -6.75445458729812      2.05771996288919     -0.10844243469779
  H   -6.74978307794956      1.19242495361314     -1.67080117344701
  C   1.45251059358948      2.96149368000557      5.37172742266707
  O   0.63881954712071      3.43209372255062      6.13007077075328
  O   2.76805668479161      2.94655293444160      5.59306305012257
  H   2.94411545326071      3.36808397346946      6.45821450288737
  C   1.44694479190685     -2.86801201223407     -5.43167985295322
  O   0.63346065766253     -3.22110185758470     -6.25153471455177
  O   2.76112151040163     -3.07099844904498     -5.53885707862611
  H   2.93686757082515     -3.54215971581793     -6.37805893676396

80
S3_double_oxidized_solution
  Ru  -0.14328670863229      0.00065472321656     -0.00531307005917
  N   0.29510014095350      0.97662303484123      1.75748735694977
  N   1.90298902153624      0.00116696804169     -0.00396561229399
  N   0.29919324843602     -0.97711506542339     -1.76481623586880
  N   -0.47509074464545      1.77590536994584     -0.99774310730701
  N   -2.09045161930027     -0.00207643834708     -0.00203206623687
  N   -0.46478271454930     -1.77391348204979      0.98863166731838
  C   -0.64793902150031      1.44133960816392      2.59897160623601
  C   -0.29840416780757      2.07449411619003      3.78412865417775
  C   1.05435753487980      2.22676912469260      4.10181753862692
  C   2.02823637337470      1.74751966769483      3.22132038421041
  C   1.62743940692380      1.12016873098337      2.04551237647813
  C   2.54110058262276      0.56717987035937      1.03831532581629
  C   3.93607594278464      0.57415880180076      1.06984779704176
  C   4.63221941771603     -0.01507394353960      0.00958782211247
  C   3.94211729848189     -0.59504401521252     -1.06009607309295
  C   2.54446359182685     -0.57077342996536     -1.03985563343147
  C   1.63233149097580     -1.12053465304177     -2.05106728854140
  C   2.03363794759616     -1.74684214072603     -3.22731665913658
  C   1.06038633326158     -2.22458539341378     -4.10956626811828
  C   -0.29259769819330     -2.07273687304167     -3.79307807933243
  C   -0.64304710062765     -1.44135929147808     -2.60728324016821
  C   0.45157565038610      2.62259234833122     -1.47435472899527
  C   0.08999075779085      3.79195485028266     -2.13755708779321
  C   -1.26449589939043      4.08401159963494     -2.30600710468848
  C   -2.22957165267566      3.20306727381840     -1.80781980083702
  C   -1.81788543314867      2.04770979514404     -1.15220898559450
  C   -2.73425098840355      1.04338064847103     -0.58436192993162
  C   -4.12314479356889      1.06217797880013     -0.58260331754482
  C   -4.11398734081174     -1.06137058090211      0.60463291018091
  C   -2.72898967874984     -1.04808476438595      0.58988863130665
  C   -1.80566069128711     -2.05079583258936      1.15012372287351
  C   -2.20897566679220     -3.20922084985018      1.80575095982634
  C   -1.23818062424986     -4.08675004221332      2.29717046703964
  C   0.11482525049214     -3.78895510533794      2.12261972851660
  C   0.46810436572349     -2.61795568071034      1.45965352363666
  C   6.13583983166712     -0.00115417705086      0.07182751261571
  O   6.74811269793641      0.48866147292224      0.98946084947653
  H   -1.69157936346546      1.30151091386561      2.31720249799524
  H   -1.07608845517949      2.44138586488818      4.45443506807788
  H   3.08794499278440      1.85643182445847      3.44820437046367
  H   4.48487091749973      1.02395254266317      1.89673377642727
  H   4.48015746679699     -1.05590332461257     -1.88683758364043
  H   3.09322863430255     -1.85639063569918     -3.45413560072769
  H   -1.06967027235424     -2.43846442384026     -4.46472863559986
  H   -1.68691402314934     -1.30194853347601     -2.32603423001991
  H   1.49705116838279      2.35269478108463     -1.31883839163635
  H   0.86894322946912      4.45732401249750     -2.51203423238392
  H   -1.57511977121175      4.99424599099686     -2.82287498743448
  H   -3.29225485369806      3.41378361814249     -1.93029357137671
  H   -4.64515680778768      1.89704089097536     -1.04286670738817
  H   -4.63858638660240     -1.89311132308077      1.07153558481255
  H   -3.26997478129988     -3.42521113580665      1.93308423381609
  H   -1.54247702139209     -4.99927267831004      2.81378584436708
  H   0.89826354224029     -4.45176550440695      2.49220551260491
  H   1.51169818162648     -2.34393519569994      1.29944549918476
  O   6.69156928951040     -0.58477719337009     -0.98772595092298
  H   7.66520102032740     -0.54955323567618     -0.89472559854707
  C   -4.84046597136961      0.00312430060091      0.01456956326276
  C   -6.36172274485128     -0.02783039665470      0.04351619938392
  C   -6.83627068796832     -1.30325134778516     -0.69278046560637
  C   -6.82166706999332     -0.07730644608229      1.52017498460297
  C   -6.98167411254002      1.20151991619252     -0.63343941265478
  H   -6.50620829948293     -1.29818731054280     -1.74325720319357
  H   -6.46365107983563     -2.22191829901858     -0.21542657664827
  H   -7.93676557183413     -1.33625503578057     -0.67609276762564
  H   -6.47977808886246      0.81286160428197      2.07069145929969
  H   -7.92207058659738     -0.10036812812081      1.55104384042199
  H   -6.45107452717697     -0.97242186453075      2.04156425767173
  H   -8.07792955961469      1.12338575102018     -0.58631239493557
  H   -6.69197504035362      2.13696687823836     -0.13014211945150
  H   -6.69750655579184      1.27292524461985     -1.69476251131408
  C   1.41485188494837      2.89993967855408      5.39872742015231
  O   0.58754996081815      3.29487745461157      6.18345168198177
  O   2.73204658361334      2.99839294264330      5.56803691441803
  H   2.90907239284577      3.43385776175750      6.42657563655269
  C   1.42154744702778     -2.89544630826249     -5.40749886937363
  O   0.59458099481370     -3.28283477292983     -6.19632063650273
  O   2.73866347409915     -3.00139602583101     -5.57259844259754
  H   2.91593239580931     -3.43430890707523     -6.43239233732977

80
S3_reduced_solution
  Ru  -0.11423038263084      0.01539177097001     -0.00716474757511
  N   0.27489000945801      0.99054141278124      1.77158160844872
  N   1.87584784863418      0.01203324158812     -0.00853792915625
  N   0.27100974060320     -0.95849882821133     -1.78696327005649
  N   -0.51191600955497      1.80047337650339     -0.99655119836082
  N   -2.09504358157966      0.00998940326809     -0.00040501419668
  N   -0.49037872392001     -1.77256532498551      0.98482477695515
  C   -0.62963459246900      1.47607600084808      2.65159988749791
  C   -0.26821305575119      2.10821508525593      3.82575006517364
  C   1.10587708275179      2.25995409986558      4.12859909236559
  C   2.04577147848958      1.76510496329035      3.22511013978518
  C   1.62359136584544      1.13233006959811      2.05097388162083
  C   2.53120786844338      0.57884469639166      1.04925508825631
  C   3.91897216171949      0.57097778533537      1.07704963362474
  C   4.62671882931370     -0.02820667652558      0.01141288538468
  C   3.91989246934554     -0.60576234791717     -1.06659832049453
  C   2.52976212092356     -0.57373221175722     -1.05650060218434
  C   1.61978663795357     -1.11305644022257     -2.06338597367431
  C   2.03725478422460     -1.74434263271137     -3.24036898921883
  C   1.09443036719298     -2.22408518665249     -4.14877180617234
  C   -0.27918721156449     -2.05920063900207     -3.84849374113856
  C   -0.63634949647287     -1.42946220374627     -2.67204546519545
  C   0.38609775327078      2.67053133593960     -1.48520067822279
  C   0.00906521662411      3.83913924151251     -2.14279253479442
  C   -1.35110097583367      4.11507004768665     -2.29985002655421
  C   -2.28819026323444      3.21458089859352     -1.79418431193428
  C   -1.85107037201745      2.05789456026898     -1.14235392366531
  C   -2.75594394162238      1.03895140187723     -0.57216111937158
  C   -4.15436807467184      1.05385428632971     -0.57753679011159
  C   -4.13705044125585     -1.04986036066182      0.59509481606768
  C   -2.74386375822831     -1.02686652768586      0.57935885002112
  C   -1.82592070717713     -2.03929140173831      1.14185757284074
  C   -2.24947148816941     -3.19901559807785      1.79685186541877
  C   -1.30179383073152     -4.09297162038278      2.29451591213163
  C   0.05492492899677     -3.80756052009266      2.12596148744966
  C   0.41805969086148     -2.63628666369762      1.46535829408883
  C   6.10302872539709     -0.03124083548567      0.07367050918949
  O   6.75585939312669      0.45977739171949      0.97526427021138
  H   -1.67930911788020      1.34068185705343      2.38388485744049
  H   -1.02926074923980      2.48429113995527      4.50949375843240
  H   3.11133297739615      1.86666173540867      3.42818087510714
  H   4.47474628015830      1.01247011540553      1.90390369731425
  H   4.46165673308689     -1.06955925327841     -1.88953257839646
  H   3.10183344536310     -1.85601225180498     -3.44300258593536
  H   -1.04244008035581     -2.42327876549211     -4.53623489061461
  H   -1.68516120837101     -1.28392985877497     -2.40614160873266
  H   1.43639748361493      2.41088153675702     -1.33960693601220
  H   0.77642718877034      4.51566392449304     -2.52290868388258
  H   -1.68142362508443      5.02153591823968     -2.81152659136854
  H   -3.35616806859904      3.40516277054542     -1.90497589641046
  H   -4.67274263894825      1.89005472248969     -1.04077041124114
  H   -4.65321540407206     -1.88777775875234      1.06208167190300
  H   -3.31506782035502     -3.39742392105480      1.91650145037123
  H   -1.62147210077360     -5.00178281615483      2.80877516633728
  H   0.83025853002049     -4.47873470127490      2.49930692177342
  H   1.46521834421252     -2.36950659509111      1.31072074975549
  O   6.67801333447263     -0.64184061094897     -0.98093039140607
  H   7.64453755415172     -0.59553673251461     -0.85400417231480
  C   -4.87153493619475      0.00027232133017      0.01022126413818
  C   -6.40439900231759     -0.04305845049094      0.03545756437251
  C   -6.88165500108477     -1.31736783789012     -0.69308548726576
  C   -6.88075470045475     -0.07897177925460      1.50318611059461
  C   -7.02610761698491      1.17952814869137     -0.65449378575760
  H   -6.54884050852275     -1.31998214426327     -1.74351787761730
  H   -6.50199673210859     -2.23206966965782     -0.21236044011674
  H   -7.98255038730580     -1.36543431934155     -0.68306432794003
  H   -6.54950779962233      0.81921122753595      2.04881043726511
  H   -7.98151626851018     -0.11418440137175      1.54089024374209
  H   -6.49846074456935     -0.96270080430510      2.03682233147621
  H   -8.12374086984975      1.10343418768380     -0.61620561151414
  H   -6.74046078025873      2.12068646532238     -0.15899863213616
  H   -6.73366060184947      1.24588957120477     -1.71422445790982
  C   1.49522050236054      2.93298973479934      5.39190581563738
  O   0.70330258578939      3.36608286391044      6.20382834625601
  O   2.82673718070577      3.01985176688470      5.55684830034439
  H   2.99130028980295      3.46918663767523      6.40789828389263
  C   1.47924925925766     -2.89364471615142     -5.41491322769792
  O   0.68443719308381     -3.31630974841520     -6.22966949592382
  O   2.81023678693414     -2.99098220405372     -5.57983874873732
  H   2.97078768451380     -3.43752557327489     -6.43310928443214

80
S3_double_reduced_solution
  Ru  -0.12332600276063      0.01286114384863     -0.00605237939712
  N   0.25846494386412      0.99780063937992      1.78290252296686
  N   1.88033439720633      0.00932329221554     -0.00640394823763
  N   0.25664754736538     -0.97004540089073     -1.79621653675630
  N   -0.51434506344824      1.78898996590009     -0.99570758704651
  N   -2.09507038209528      0.00861826692810      0.00002207620769
  N   -0.49517735420307     -1.76559602281730      0.98558356845675
  C   -0.62346272218933      1.49129837560335      2.68348484730299
  C   -0.25293127738038      2.11623677396754      3.85374706664979
  C   1.14685566883082      2.26150744668181      4.15263109057862
  C   2.06318521923199      1.75608479889628      3.22404654490028
  C   1.63190585466549      1.13112015886175      2.05198792559282
  C   2.52681389963189      0.58052327844026      1.05200250363612
  C   3.93293859697576      0.57613429427735      1.07533500463062
  C   4.62754857295262     -0.02222350027271      0.01000401729548
  C   3.93457723398107     -0.60351040483248     -1.06640534728709
  C   2.52641343020658     -0.57550461300177     -1.05693784085031
  C   1.62990386913161     -1.11408495546662     -2.06223866814544
  C   2.05794365108692     -1.73752687808106     -3.23657063212443
  C   1.13917130867824     -2.22943507704897     -4.16987524027610
  C   -0.25995003976040     -2.07263875163561     -3.87411413618642
  C   -0.62752290458508     -1.45026605902030     -2.70161522475853
  C   0.38431807410874      2.65910591124966     -1.48760712334881
  C   0.01098575350597      3.82560583837779     -2.14894114289140
  C   -1.34956789048910      4.10538504702925     -2.30996309261651
  C   -2.28747399468930      3.20791918495764     -1.80276735349567
  C   -1.85393058903538      2.05128166341386     -1.14612085026252
  C   -2.75908756932505      1.03717469249540     -0.57511205243423
  C   -4.15807986298808      1.05174278710598     -0.58014005494037
  C   -4.14209832217914     -1.04738408049200      0.59909558988563
  C   -2.74835313850477     -1.02679272281693      0.58337016101380
  C   -1.83145240547743     -2.03571387969512      1.14671687969945
  C   -2.25305608101789     -3.19508119702797      1.80580932912128
  C   -1.30583616132067     -4.08747933535461      2.30488251596816
  C   0.05158915092909     -3.79975203650869      2.13289880055716
  C   0.41268928782230     -2.63070726331281      1.46927488772816
  C   6.11228958822856     -0.02018558535752      0.06835118917328
  O   6.76641583531619      0.47880531735352      0.96241586914692
  H   -1.67928538129976      1.36510685265037      2.42805838340301
  H   -1.00525704617367      2.49588354527199      4.54496273732633
  H   3.13258229337456      1.84759199746122      3.41536429171227
  H   4.48913613079884      1.02016081703575      1.89942457952888
  H   4.47739356236245     -1.06616145507397     -1.88810911614648
  H   3.12671954776800     -1.83773076748036     -3.42692166957967
  H   -1.01387209446477     -2.44146114267200     -4.56941847914571
  H   -1.68273875757892     -1.31519219376593     -2.44822771443168
  H   1.43427867290586      2.39863405889522     -1.34016911934848
  H   0.78065767768361      4.49921456723595     -2.52995971680397
  H   -1.67678139961312      5.01099539805700     -2.82516866414573
  H   -3.35536904390530      3.39891600638338     -1.91515644510114
  H   -4.67536213128930      1.88709812870611     -1.04639826715477
  H   -4.65851205512408     -1.88340749874123      1.06954100200427
  H   -3.31883932850903     -3.39265191743739      1.92656449571680
  H   -1.62367390556810     -4.99528285358178      2.82207140386967
  H   0.82831081757445     -4.46909552620783      2.50705419999601
  H   1.45985304687794     -2.36423349182974      1.31330224175697
  O   6.68780596792997     -0.63748720888335     -0.98017582002970
  H   7.65434311940213     -0.58585800243259     -0.85416857562128
  C   -4.87652759263659      0.00100223012695      0.01100234266780
  C   -6.40986838050588     -0.04090323079063      0.03760621257950
  C   -6.89090911962456     -1.31932600981949     -0.68092976657370
  C   -6.88629067035123     -0.06542922001824      1.50546981333166
  C   -7.03119685910671      1.17724405608370     -0.66071751599581
  H   -6.55916568178583     -1.33057013131594     -1.73171996066772
  H   -6.51206513650981     -2.23117461797462     -0.19412181156454
  H   -7.99199010913966     -1.36613799005140     -0.66968026615765
  H   -6.55440871047419      0.83677268308407      2.04414766875615
  H   -7.98715334244309     -0.10041815943652      1.54502823937513
  H   -6.50311503202393     -0.94487324814838      2.04562533180419
  H   -8.12903541580955      1.10250520496293     -0.62209927219909
  H   -6.74483815231726      2.12177921882323     -0.17206372857931
  H   -6.73845522517782      1.23621132833524     -1.72083777626582
  C   1.56046768305897      2.91477455145377      5.39157620060078
  O   0.79728441769177      3.36686308758296      6.23390674437034
  O   2.90758633029827      2.98766650687819      5.55133021421592
  H   3.06284727983185      3.43452954816726      6.40313327598748
  C   1.54910978192323     -2.87959348415554     -5.41181382542095
  O   0.78302725133657     -3.32071416358208     -6.25723955571418
  O   2.89565177087567     -2.96290004520050     -5.57061366517331
  H   3.04794171163851     -3.40651136073576     -6.42468122953177

80
S3-1MLLCT_solution
  Ru  -0.13135952656674      0.01601247782519     -0.01702296995082
  N   0.31002441603349      1.07552423584769      1.69966451881201
  N   1.89314724588622     -0.01520583201969      0.00231996749484
  N   0.31356076031512     -0.85870172451905     -1.83287765770587
  N   -0.52199278793249      1.80184250545821     -1.00855355863232
  N   -2.10229298372075     -0.00088184129482     -0.00661856416003
  N   -0.45731848976302     -1.78084563115924      0.98813718570174
  C   -0.61755322129228      1.62762227255945      2.51334400422709
  C   -0.27504209656282      2.23742354356259      3.70586242530218
  C   1.08612141074844      2.29687215824062      4.07777752630794
  C   2.04478386038592      1.75040143634969      3.22834250862277
  C   1.64477625667648      1.13920093743752      2.03464961798315
  C   2.54754029145610      0.54047491152712      1.06305387418386
  C   3.93421962792134      0.50004821020571      1.11450823993666
  C   4.64209141384268     -0.11453727385462      0.06104554970308
  C   3.94044126783838     -0.66599459718788     -1.03032265466619
  C   2.55092328125372     -0.60143526583667     -1.03927309448108
  C   1.65142688251761     -1.09099636523065     -2.07226415066000
  C   2.05476767071784     -1.74194042148918     -3.24426013596297
  C   1.09908499235979     -2.14909077490561     -4.17127011396927
  C   -0.26515227426951     -1.88881143634586     -3.91183431169212
  C   -0.61177412522210     -1.23982023059717     -2.74195386611323
  C   0.37716855276799      2.66496325395835     -1.49611305387191
  C   -0.00652245382794      3.83136396753197     -2.15907194400196
  C   -1.36640438896218      4.10160968582608     -2.31570716252984
  C   -2.30480688717687      3.20161384013625     -1.80635232500284
  C   -1.86112961283621      2.05127857815465     -1.15221676923610
  C   -2.76167462893490      1.02925278829657     -0.57742867061271
  C   -4.15764816210773      1.03593124918392     -0.57204818988990
  C   -4.11387358115681     -1.07862184795762      0.60740560219849
  C   -2.72680204248373     -1.04665716681267      0.58294793790948
  C   -1.79115516278398     -2.05239914936623      1.14897920009196
  C   -2.20406631756077     -3.20543217616215      1.81268566116414
  C   -1.24154898340120     -4.08713499651770      2.31550960643788
  C   0.11103791981702     -3.79564239125964      2.14237736324347
  C   0.46448783972431     -2.62618656619628      1.46902819974818
  C   6.12249564967331     -0.14366316944947      0.14130663488839
  O   6.76501769221336      0.33248865349706      1.05538388716320
  H   -1.65653757238991      1.56064344710852      2.18716083093541
  H   -1.04453350417181      2.66464325007079      4.34854194050483
  H   3.10246441889027      1.78893136868437      3.48584334777374
  H   4.48491501964438      0.93832484803727      1.94637831315667
  H   4.48119725413914     -1.12784958659268     -1.85483900116378
  H   3.11347849447323     -1.92442245095040     -3.42361179950274
  H   -1.03238935482369     -2.19162981052367     -4.62399912114423
  H   -1.65271031603404     -1.01473786629292     -2.50415418265938
  H   1.42746035165766      2.40626073880065     -1.34804575225511
  H   0.75819652626726      4.50862245435521     -2.54233107509051
  H   -1.69889957112971      5.00526571844302     -2.83061780243998
  H   -3.37333101621462      3.38846403183823     -1.91683377880418
  H   -4.68748646942369      1.86737848643796     -1.02960649603326
  H   -4.62581432917486     -1.91604606453307      1.07879631210264
  H   -3.26684395153266     -3.41361500482414      1.93878392636700
  H   -1.55329341410950     -4.99358011149661      2.83855338765884
  H   0.89179766150198     -4.45752736672167      2.51980441265953
  H   1.50788603184311     -2.34953864200330      1.30683880319345
  O   6.69281895010824     -0.75842172180035     -0.90975716426818
  H   7.66040913906062     -0.73620698602241     -0.77993420189691
  C   -4.85735452960349     -0.02562500354066      0.02401676697330
  C   -6.38472278180994     -0.07544894087286      0.06717070391981
  C   -6.85928023814658     -1.36106706410545     -0.64662513506628
  C   -6.83304823951896     -0.10301278429059      1.54570911834579
  C   -7.02175430364873      1.13948074520352     -0.62260702077167
  H   -6.53314846175747     -1.36744710634028     -1.69868706531741
  H   -6.47299851070626     -2.26793361977215     -0.15754130502292
  H   -7.95945270249309     -1.40543876597851     -0.62441609975780
  H   -6.49242845981970      0.80103840054618      2.07468481955699
  H   -7.93278083742688     -0.13851059062120      1.59289004750860
  H   -6.44106433133295     -0.98415135003702      2.07561763514305
  H   -8.11724992271312      1.05253494291154     -0.56737891395569
  H   -6.73300759836405      2.08281104280312     -0.13376229878882
  H   -6.73996285220965      1.19752639847690     -1.68539329589221
  C   1.44920845423454      2.93867432971977      5.37375588937436
  O   0.63731871534825      3.39816512983255      6.14667866318015
  O   2.77135714176686      2.94999468542508      5.59813153017675
  H   2.92780463537331      3.37456373336217      6.46424470410508
  C   1.46712749183253     -2.84681576265982     -5.43609025424473
  O   0.65823025035967     -3.21678174690939     -6.25878496719836
  O   2.79011268902133     -3.02140436049152     -5.57116817897301
  H   2.94962959233140     -3.48066691523066     -6.41876792489282

80
S3_3MLCT_solution
  Ru  -0.12418956528638      0.04187262576843     -0.02589700936276
  N   0.31348351274121      1.11981926934520      1.68130436284253
  N   1.89146453188255     -0.00224084512788     -0.00400507827015
  N   0.30853482662289     -0.81476076739940     -1.85454900058423
  N   -0.54301565293768      1.82564345781420     -1.01188415630791
  N   -2.11000286325703      0.01521316038071     -0.00907015412029
  N   -0.44543010323126     -1.76225887049811      0.98099672133868
  C   -0.60992224965182      1.68346394650300      2.49278301732993
  C   -0.26832223460854      2.27029984078745      3.69500064078377
  C   1.09051996390273      2.29534386771033      4.08300458100830
  C   2.04635664556137      1.73989103749734      3.23630488262619
  C   1.64791224127409      1.15261100976416      2.03003953283422
  C   2.54819946986928      0.54675748059449      1.06174802191730
  C   3.93355128350040      0.48426791880475      1.11868260147283
  C   4.63793612039824     -0.14406171383975      0.07058366668492
  C   3.93384059942760     -0.68744137186844     -1.02345133300169
  C   2.54600030822036     -0.60170987031485     -1.04286447088985
  C   1.64476375092505     -1.08339874885990     -2.07649202442138
  C   2.04258653249049     -1.76314207963748     -3.23399289637462
  C   1.08697186999661     -2.16165326267194     -4.16447554922244
  C   -0.27373379222635     -1.86067688357033     -3.92462909187445
  C   -0.61542647561022     -1.18559140733763     -2.77034176634025
  C   0.34940274060187      2.69569874638716     -1.50100887831956
  C   -0.04320174262709      3.86077581230189     -2.15811902629481
  C   -1.40496821347259      4.12342424044679     -2.30916833858204
  C   -2.33579955781022      3.21675232736223     -1.79981652990889
  C   -1.88473182763617      2.06714778683750     -1.15006765179588
  C   -2.77709366041930      1.03870211895285     -0.57554062194528
  C   -4.17455207338539      1.03375945798459     -0.56819813775051
  C   -4.11013105033502     -1.07914970696551      0.60881370587030
  C   -2.72258841309437     -1.03516067969342      0.58029722812346
  C   -1.77901262459354     -2.03749597686443      1.14117160475923
  C   -2.18540431001590     -3.19546133310643      1.79984476865837
  C   -1.21952168765304     -4.07575190373732      2.29681692929927
  C   0.13157420149464     -3.77965244160297      2.12386884422419
  C   0.47969926769187     -2.60644865995636      1.45643556778855
  C   6.11614260595562     -0.20201349068607      0.16246197765706
  O   6.76078721584225      0.26097114634057      1.08176397820157
  H   -1.64623632973711      1.64442969404261      2.15383214069559
  H   -1.03540819585617      2.70821019057533      4.33327214004022
  H   3.10161339093740      1.75265853783856      3.50593114012673
  H   4.48687166214322      0.91377819569514      1.95347504882659
  H   4.47218569076024     -1.16222747790797     -1.84222388475739
  H   3.09798389656512     -1.97640248144439     -3.39851501666156
  H   -1.04046981688378     -2.15211329502015     -4.64197875951426
  H   -1.65238626513600     -0.92856824536829     -2.54830727901465
  H   1.40195249628112      2.44348071669983     -1.35970300194287
  H   0.71637895692156      4.54345295379742     -2.54206563702441
  H   -1.74441648169636      5.02656439198754     -2.82051189731482
  H   -3.40565194059629      3.39770360096967     -1.90689451977313
  H   -4.71191003412965      1.86110876273619     -1.02459541307693
  H   -4.61317604832418     -1.92186463572642      1.08018599875073
  H   -3.24680216028530     -3.40955995259647      1.92682588062540
  H   -1.52777946977764     -4.98581792752695      2.81578994378931
  H   0.91501948960186     -4.44090712269876      2.49682916901841
  H   1.52218205041386     -2.32677997951616      1.29499195438618
  O   6.68320382155536     -0.82919161342892     -0.88215040975423
  H   7.64971934846545     -0.82655110631440     -0.74279760030298
  C   -4.86364977314930     -0.03384245422173      0.02703121636861
  C   -6.39199653099792     -0.10099325349492      0.06741943085001
  C   -6.85079727522348     -1.38735031141876     -0.65317135576964
  C   -6.84687706216847     -0.14107745787003      1.54267678571727
  C   -7.04078760606654      1.10884151993493     -0.61906608826363
  H   -6.52712798856262     -1.38749067480091     -1.70624695839007
  H   -6.45490424474316     -2.29452909693591     -0.17174283526151
  H   -7.95048618725039     -1.44892234732793     -0.63253092808783
  H   -6.52230656917432      0.76315331218109      2.08180428343100
  H   -7.94638086771759     -0.19055580768142      1.58887740359203
  H   -6.44837025060153     -1.01919782510696      2.07335973409911
  H   -8.13593555427132      1.01136072212341     -0.56913801300821
  H   -6.76823898677397      2.05569021412941     -0.12726416228432
  H   -6.76018522754333      1.17711527437841     -1.68177158066009
  C   1.45203823923586      2.91232358494542      5.39077514162720
  O   0.64255019136435      3.39143485535130      6.15442352007564
  O   2.76940209627252      2.88309684631628      5.63560073242114
  H   2.92448230620243      3.29693389700194      6.50711802281973
  C   1.44924179608148     -2.89254509501768     -5.41128550584466
  O   0.63938234203634     -3.25454546374986     -6.23670732828139
  O   2.76702692566334     -3.10862058803760     -5.52779201202907
  H   2.92159018055853     -3.58906784646408     -6.36447952758814

80
S3_3MC_solution
  Ru  -0.38862239773430     -0.34418235615104     -0.50909742721606
  N   0.05963322049410      0.82285379128174      1.76665566818933
  N   1.89897490059801     -0.02631815238585     -0.04566337132916
  N   0.80085902390365     -1.26607887718786     -2.11906185941260
  N   -0.71341047254502      1.56571425364235     -1.34259456134870
  N   -2.29542965745927     -0.04691117759099     -0.03168655336365
  N   -0.83231472441770     -2.14315389276575      0.50333617011319
  C   -0.89798760879580      1.21893904142530      2.60630524570969
  C   -0.62406165304322      1.94186963004517      3.76608414253577
  C   0.70851631683919      2.25537390724912      4.04925009242304
  C   1.70822540529400      1.83528533971135      3.16888816278921
  C   1.34425787688801      1.11422608775703      2.02154964823561
  C   2.35068834839707      0.63942681155000      1.03414719579920
  C   3.72043643546478      0.87216028359537      1.20734494844013
  C   4.62030756954487      0.40597019405602      0.24959665776186
  C   4.13783452023583     -0.28595708155803     -0.86083272884273
  C   2.75774563332393     -0.48557111608740     -0.97619857308704
  C   2.14968901102292     -1.20144850843498     -2.11911192400022
  C   2.89679370243147     -1.78690929583225     -3.14755814929786
  C   2.23150406162669     -2.44103600950689     -4.18568251391946
  C   0.83300291334144     -2.49821059634441     -4.16842686286496
  C   0.15703227185466     -1.89901149939648     -3.11307210153633
  C   0.17202546497437      2.33291518220620     -1.99475056479849
  C   -0.15055490442653      3.60497970059907     -2.46703525935132
  C   -1.43877403759586      4.09578443922043     -2.25530338697744
  C   -2.36653453097341      3.29928424460860     -1.58083329326619
  C   -1.98526960787696      2.03459011386205     -1.13192599378835
  C   -2.88863066443499      1.11116584722142     -0.40776569287594
  C   -4.22902820061767      1.33393289296412     -0.09257237562830
  C   -4.29992192545684     -0.83347783554057      0.96784015961453
  C   -2.96282537215272     -1.02298010995126      0.63669619157104
  C   -2.12834455258191     -2.20718022762727      0.94661058965593
  C   -2.59348700210663     -3.32393747525089      1.64125010427162
  C   -1.72328478737345     -4.38702495450155      1.89107526436061
  C   -0.40664663960349     -4.30753692258349      1.43782841196447
  C   -0.00086254720639     -3.16689089933890      0.74563789148477
  C   6.08164304158364      0.67066391290920      0.45447465737738
  O   6.52714636431945      1.25644878420686      1.41396963592617
  H   -1.92600226502700      0.95379085108522      2.34953769011462
  H   -1.42548879707695      2.25500094140459      4.43587655331014
  H   2.74728564527880      2.07307838030841      3.38378274743686
  H   4.10468067591865      1.41135634832732      2.07084164733706
  H   4.82525854987546     -0.65335724542857     -1.61914299881410
  H   3.98359781676327     -1.74060535017476     -3.14392552202343
  H   0.28534465164157     -3.00374934004887     -4.96407529313744
  H   -0.93413458422964     -1.92127626451468     -3.05258987901009
  H   1.16799111436424      1.90858997209062     -2.13606490353751
  H   0.60605971769796      4.19216294767371     -2.98995166543110
  H   -1.72404505229984      5.08837690085151     -2.60984636220891
  H   -3.37958497821185      3.65967126995074     -1.40147639646319
  H   -4.69599981189261      2.26714340066389     -0.39716473001689
  H   -4.83344670472000     -1.61320181304161      1.50948365696758
  H   -3.62754743420611     -3.36223422536409      1.98390486494091
  H   -2.07467782513762     -5.26611570505883      2.43529335943140
  H   0.30716617915272     -5.11423794827745      1.61198974257035
  H   1.01871886342534     -3.05873417988914      0.37011899613406
  O   6.83340970917551      0.18913472962159     -0.53926308823630
  H   7.76990201675246      0.39423544972549     -0.34617930126926
  C   -4.95892962652574      0.36047144513932      0.60939830297265
  C   -6.42804564392830      0.55595103430693      0.99411416346051
  C   -7.26518777045979     -0.57499941746154      0.35895307253635
  C   -6.54861969335733      0.48986338075725      2.53215137550488
  C   -6.97615131778897      1.90680165625221      0.51290101026271
  H   -7.18313550241045     -0.55857244180033     -0.73963571320590
  H   -6.95101543802874     -1.56893728424482      0.71229130647041
  H   -8.32632090251432     -0.44463304003855      0.62505189674126
  H   -5.94526997152455      1.27819567158343      3.01009150374996
  H   -7.59959559324054      0.63567488388610      2.82864804927304
  H   -6.21938885448255     -0.48249445146625      2.92922038118727
  H   -8.03125763882515      1.99965750851241      0.81244058745056
  H   -6.42895415107028      2.75353943610612      0.95598755265094
  H   -6.93122669412349      2.00124366628105     -0.58335445701669
  C   1.01873195865110      3.03466509220591      5.29146910900433
  O   0.17658735414403      3.41076602601950      6.07344862457045
  O   2.32663725004645      3.26976029068620      5.44076344051103
  H   2.45364151066741      3.77848552028238      6.26603063773717
  C   2.96624935763258     -3.08628799240534     -5.32053314823421
  O   2.41675434272557     -3.64534363728985     -6.24116406092155
  O   4.29336619177299     -2.97537268837079     -5.20351005596993
  H   4.70718058435368     -3.41093301043965     -5.97503319485920

218
S3-TiO2_solution_type-a
  Ti  -7.12576640561138      0.01186019517336      0.02104831728428
  Ti  -7.12559999228193      3.40970001960190     -0.16330000767401
  Ti  -3.55329984819762      0.02100001057642      0.10629998719737
  Ti  -3.55030000407538      3.81179998661520      0.14590002118363
  Ti  -0.01559997580537      0.04020009886779      0.24170045947092
  Ti  0.07310000375318      3.76740002167046      0.24280000007104
  Ti  3.70760001582273      3.67509998439666      0.10740003012637
  Ti  -7.39629999631374      4.99780000238545      2.88019999730124
  Ti  -3.38439998199085      1.66279988745354      2.57860006847486
  Ti  -3.60119999367059      5.30710000436390      2.53340000738885
  Ti  0.15690000848279      1.68369992022544      2.71699979875567
  Ti  0.17899999942210      5.33499999473856      2.58459999808874
  Ti  3.74069995777567      1.70040013210278      2.79429988592489
  Ti  3.88120001046539      5.06549997331215      2.99899999840748
  Ti  -5.03590000012960      1.99320001189561     -4.79410000867665
  Ti  -4.99219999424029      2.13840014942804      5.45770000388919
  Ti  -5.43629998036954      5.47139998556095      4.90000000320877
  Ti  -1.82609999537133      1.87720002543376     -4.54319999107749
  Ti  -1.43800003786340      2.13889974274267      5.39870003299267
  Ti  -1.68030001058592      5.73749999758106      4.86010000331042
  Ti  1.51800000856689      1.80469999036294     -4.50009998480127
  Ti  2.02129991730620      1.95960012727711      5.72790001423208
  Ti  1.96399999896501      5.42229999209362      5.05890000720835
  Ti  -5.42509992304320     -0.26210011303906     -2.90189999842856
  Ti  -5.30610000440254      3.55949999959032     -2.49239999900516
  Ti  -1.96500017930571     -0.44160017113813     -2.57670003293654
  Ti  -1.67099997763998      3.56329999356591     -2.31179998355735
  Ti  1.59330004014757     -0.44129998676289     -2.63220012213517
  Ti  1.97589999555769      3.42299999992552     -2.26970000377298
  O   -8.04010000114554      3.68640000044241      3.54989999848426
  O   -3.25870001060293      3.63310001677766      2.14449998238161
  O   -0.13599999425670      3.63350001651895      2.27320001637453
  O   4.45640000145824      3.50489999099885      3.34070002254696
  O   -7.75440000158853      1.70879999665139      0.09689999580398
  O   -7.57330000874191      4.68259999187366      0.99560000214104
  O   -3.36270004643129      1.78560000077438      0.58189999196078
  O   -3.79450000054032      5.57949999807596      0.78310000106786
  O   -0.04690001963338      1.86220000215394      0.68969994436916
  O   0.29899999824223      5.60190000092177      0.86120000099644
  O   4.22640000436147      2.25539998386369      1.02730002151018
  O   4.03159999345062      5.15140000404511      1.15969999855733
  O   -6.81630001331866      0.05240002923944     -1.98279999893016
  O   -7.04680000009872      3.83029999740796     -1.94070000099949
  O   -3.76630000711849     -0.32659995624621     -1.81800002114627
  O   -3.54879999736511      4.07109999708268     -1.86450000389033
  O   -0.07059998354268     -0.59279995000298     -2.96320001041024
  O   0.15640000023064      3.99869999931842     -1.79620000271014
  O   3.74179999921997      3.61560000272661     -1.73750000474426
  O   -7.01080000392214      6.12450000137881      4.49929999726156
  O   -3.41080000123461      2.08309999377027     -5.50310000157367
  O   -3.32819999740940      2.29210000501426      5.79299998843850
  O   -3.58600000902488      6.00079999759422      4.56549999853580
  O   -0.17330000213428      1.69049999517846     -5.22100000444326
  O   0.36630001968152      2.02360006721168      4.63670000765190
  O   0.20929999690267      6.12220000099032      4.58259999875747
  O   3.41030000340711      1.64539995329539      4.80680002722545
  O   3.62669999687277      5.97680000751772      4.67729999964275
  O   -4.84040000946338      1.82010002101710     -2.92420000366207
  O   -5.71290000151346      1.43899998398646      7.19050000404163
  O   -1.70979999551245      1.77980002467846     -2.60220001375069
  O   -1.03209999160248      1.68180001316670      7.02669998751510
  O   1.44699999523225      1.70459999416240     -2.59649998850950
  O   2.30400002421141      1.38729997784828      7.49970000220090
  O   -5.70380001799866      0.31000002082627     -4.67349999819542
  O   -5.50329999665203      3.73799999843360     -4.26579999894124
  O   -5.60030000979714      3.88619998134573      5.67339999977468
  O   -2.36099997831829      0.01500001941950     -4.20769999618275
  O   -1.71790000449629      3.75179999743407     -4.06050000603332
  O   2.31370000718247      0.25739999727083     -4.36759997876610
  O   -1.49869997227114      4.11390001650011      5.32269998400159
  O   2.10360000257018      3.52809999935912     -4.07360000341679
  O   1.98480002511526      3.89519999249248      5.89920000255766
  O   -4.82760000361143      1.90429999537040      3.58579999531423
  O   -5.39689999941789      4.92110000175575      3.09200000233976
  O   -1.78850000294039      1.75760007812389      3.42049998489386
  O   -1.70009999893016      5.71569999745009      2.99670000290809
  O   1.99440001962397      1.72699993573862      2.55570002077608
  O   1.99199999919844      4.89890000472341      3.22060000292415
  O   -5.39440002252027     -0.02639997801935      0.26419999662080
  O   -5.31290000273773      3.31109999726631     -0.20899999754249
  O   -1.61410001786140     -0.05679997197954     -0.59930007618642
  O   -1.72449999975860      3.84350000926242     -0.24880000231364
  O   1.43059999439499     -0.20800003030124     -0.75990004079027
  O   1.90459999757562      3.54139998988851     -0.07989999738527
  Ti  -7.28000001716546     -3.36589999195062     -0.17290000869860
  Ti  -3.59791452806929     -3.68831578875464      0.27074028869231
  Ti  0.05917816449290     -3.65315168962556      0.18702375394744
  Ti  3.79063022519338     -3.21713987746377     -0.04594730139958
  Ti  -7.03323492018440     -1.91114553810679      2.69363062794028
  Ti  -3.47215554407519     -1.99672866993536      2.52820601620396
  Ti  0.11957559643640     -1.91639345103346      2.67901671638655
  Ti  3.64216263354146     -1.63713603407896      2.98190418913062
  Ti  -5.32016861737797     -1.68519100810551      5.06686670528657
  Ti  -1.74876859603628     -1.83797130899675      5.11145622728455
  Ti  1.85124492733025     -1.78491094797920      5.27775263894289
  Ti  -5.37260891340435     -3.69828695253954     -2.24213953500009
  Ti  -4.87448439856943     -0.08906279535422      7.30277776819925
  Ti  -1.81677812559294     -3.87401046162848     -2.16689874309475
  Ti  -1.56065556336321     -0.16837321585581      7.34074836803261
  Ti  1.94882319079078     -3.78254005767405     -2.14082206041692
  Ti  1.60471288131752     -0.27881543727055      7.60965216799093
  O   -7.31671457133577     -3.41219863456383      1.67012590154509
  O   -7.63791403145728     -0.52174606917638      1.79072452681150
  O   -3.73896869306127     -3.81234939889687      2.01791218940585
  O   -3.25741967827503     -0.12025007004117      2.10833452383604
  O   0.55747081613369     -3.76904800427361      2.11854676506058
  O   -0.12371308878588     -0.05008315979201      2.23615944738756
  O   3.95358970868476     -2.95365688826175      1.82943740620652
  O   4.38876715204520      0.01275963553698      2.72714144815606
  O   -7.83043155721616     -1.80402859569436     -0.51350032585768
  O   -3.38642799385676     -1.90290860725574      0.58218728001716
  O   -0.09197470409019     -1.92619265130376      0.76102324632849
  O   4.39062603559970     -1.87874674489739     -0.70331314749101
  O   -7.03225801171078     -4.26189124032520     -1.85505776931471
  O   -3.61527392903005     -4.38206460740727     -1.85751451658605
  O   -3.19210795319258      0.02079191679282      8.04384218422612
  O   0.07248112449652     -4.22753692133142     -1.79973971262355
  O   -0.00954807262971     -0.38021276723944      8.33852692532445
  O   3.50609810239641     -4.40075984936564     -1.63378896730377
  O   -7.08379988306287     -1.92941723112280      4.53292365693228
  O   -3.54818065634024     -2.30498284974048      4.62474911570803
  O   0.13908174701206     -2.36016636296190      4.66113163943842
  O   3.58843926180305     -2.11717311554589      4.73067429684437
  O   -5.40392196037870     -2.17744412568175     -3.07983927005785
  O   -5.47103685676052     -1.79279097052677      6.87769900598867
  O   -2.00912306937204     -2.34308241749850     -2.87056499146906
  O   -1.66700580287578     -2.03893276611766      6.85464552174381
  O   2.16640109509587     -2.20295789902721     -2.87845218245333
  O   2.08425999564573     -1.99441531955433      7.05315348963980
  O   -4.77385466025189      0.02386128395073      5.41237397452624
  O   -1.69879375573338     -0.05766215029960      5.39385227005004
  O   1.35669103171280     -0.06693589205783      5.75279036720194
  O   -5.25242175534245     -1.63165669999085      2.91170655491765
  O   -1.67031990713383     -2.10051866679239      3.06568993909105
  O   1.85770719981415     -1.34792360484154      3.12083261675104
  O   -5.37078533623251     -3.23769997176599     -0.39039717420433
  O   -1.76054127141743     -3.43748270907232     -0.40388688385694
  O   1.82035368385130     -3.22475816762993     -0.32757323917997
  Ru  -1.34169218445606    -11.76784878088091      3.33076511132445
  N   -3.39369938960542    -11.54798593448790      3.18305066806659
  N   -1.45088682423018    -10.02267695796241      2.42196407922077
  N   0.66866175113468    -11.32687909939829      3.13412272903213
  N   -1.29068848837954    -13.09061380892137      1.72902979843098
  N   -1.21356429297562    -13.51839469363890      4.28058424022279
  N   -1.35262343516795    -11.15022890487632      5.31919422765833
  C   -4.33128086211547    -12.41201396352933      3.60543100999714
  C   -5.69043675696849    -12.15909923564007      3.45970221110371
  C   -6.09737447970675    -10.96553805644273      2.85312061211417
  C   -5.12529011953424    -10.06424453694502      2.41139809159397
  C   -3.77708606759558    -10.37530475570454      2.58640778275330
  C   -2.67303861498479     -9.49525137068501      2.16526140627165
  C   -2.77511079689635     -8.22913797446961      1.59126666915709
  C   -1.59810017480879     -7.52534218329292      1.29964207544374
  C   -0.34671392268248     -8.09745662961738      1.56826121501014
  C   -0.29902450437895     -9.36798085030029      2.13664240638665
  C   0.90531917713919    -10.12209104468348      2.52454001795804
  C   2.20562356286035     -9.67050795216032      2.31091446198475
  C   3.28338439331474    -10.45340488807791      2.73136617524973
  C   3.02750211301414    -11.67881480419587      3.35714725777583
  C   1.70604801459977    -12.07823177044743      3.53544099286270
  C   -1.34370109529799    -12.76829777631836      0.42737356664899
  C   -1.30691499200122    -13.73254135727493     -0.57745668340135
  C   -1.21096690050121    -15.07771934421619     -0.21815083347802
  C   -1.15512744046101    -15.41633270453484      1.13390779633883
  C   -1.19684943243349    -14.40673056355189      2.09763900358117
  C   -1.14562435537025    -14.65077864377267      3.55341286881603
  C   -1.03472540321667    -15.88750457928872      4.19510072360224
  C   -1.06461710991770    -14.73880698999134      6.31134478904217
  C   -1.17755736603815    -13.52848193877125      5.63098160993669
  C   -1.26575204734598    -12.17686181915724      6.22122997451031
  C   -1.26290353778085    -11.92167242391562      7.59413080261772
  C   -1.35135247149129    -10.60563459713098      8.04827297644945
  C   -1.44022467821680     -9.57053031020034      7.11644844552967
  C   -1.43735531740189     -9.88512625579338      5.75937512518636
  C   -1.67943855964035     -6.13417552304094      0.76201133370173
  O   -2.80615234197435     -5.67033648799903      0.47418267626920
  H   -3.97215031620023    -13.32976243912273      4.07355520533016
  H   -6.42696216918825    -12.88103955400726      3.81344883296759
  H   -5.41187565759454     -9.12775383027216      1.93528999884094
  H   -3.74499357863908     -7.77581978271863      1.38957252954603
  H   0.56566885245307     -7.54436300419226      1.34902225537417
  H   2.38955485358338     -8.71392579421478      1.82215997247412
  H   3.83674731562747    -12.32141836944898      3.70264317981771
  H   1.46420978056345    -13.02767357374475      4.01550522861059
  H   -1.41665405343500    -11.70503010400452      0.19194972430090
  H   -1.35317849987042    -13.42188891981919     -1.62240804612546
  H   -1.17975667027823    -15.85853985889010     -0.98097604423300
  H   -1.07894875259680    -16.45943550876675      1.44154609042653
  H   -0.98176231820768    -16.79316942012899      3.59594962799673
  H   -1.03184093131501    -14.74029925581486      7.39986306266344
  H   -1.19451777204886    -12.74829615685136      8.30149576504478
  H   -1.35070042920867    -10.39388450722694      9.11948031694133
  H   -1.51073050469115     -8.52671190683119      7.42657690460037
  H   -1.50567155066547     -9.10697096898837      4.99715922259749
  O   -0.56819075046181     -5.51027398414256      0.66031172398377
  C   -0.99091027138333    -15.94991754452059      5.59625090007455
  C   -0.85930687675282    -17.27277654433582      6.35942208031216
  C   0.44945793928341    -17.24394448228028      7.17801313004344
  C   -2.06234366264918    -17.42300589401167      7.31496371044799
  C   -0.82648286766111    -18.48242789995190      5.41482090614341
  H   1.32564019571125    -17.13084051403611      6.51953414688910
  H   0.45779698965161    -16.41717499991036      7.90474831539387
  H   0.56175705546379    -18.18617100888379      7.73808767840953
  H   -3.01286006181759    -17.42588349985792      6.75761800701214
  H   -1.98468461454379    -18.37471952230034      7.86452815874728
  H   -2.10191068102711    -16.61090427798066      8.05686683893787
  H   -0.73393812439353    -19.40578831609987      6.00695620446897
  H   -1.74800300704740    -18.56069906019705      4.81674646364922
  H   0.03069637225997    -18.44326572122859      4.72448368960314
  C   -7.56198309250299    -10.69759443751662      2.69813243761220
  O   -8.42343844930089    -11.46624899571263      3.05800098725901
  O   -7.81129125424142     -9.51829829622018      2.11907761995415
  H   -8.78027658796198     -9.40895305948726      2.04840432984452
  C   4.66877401491840     -9.94026654581630      2.48812987688518
  O   5.61085074651395    -10.76189989870287      2.96012569115745
  O   4.90606739316923     -8.89557815659917      1.92581131446867
  H   0.42362515510323     -4.56672610181009      2.65792527418525
  H   6.48610921586430    -10.36855055480360      2.77217904283912

218
S3-TiO2_solution_type-b
  Ti  -7.12839699576684      0.01519146811658      0.01526046359889
  Ti  -7.12559998804051      3.40969999467410     -0.16329998809246
  Ti  -3.55330005074430      0.02100012032778      0.10630005942223
  Ti  -3.55030003111000      3.81180009092245      0.14589988649854
  Ti  -0.01559995538777      0.04019990531744      0.24169999724615
  Ti  0.07310001922307      3.76739994044944      0.24280007698675
  Ti  3.70759999737239      3.67509999247177      0.10740000502969
  Ti  -7.39629999711536      4.99779999932032      2.88020000614103
  Ti  -3.38439999730319      1.66279997738881      2.57860000344056
  Ti  -3.60119998812171      5.30710000354187      2.53340000911880
  Ti  0.15689997079140      1.68370011756982      2.71700002378014
  Ti  0.17899999764706      5.33499999925327      2.58460000270098
  Ti  3.74069999411620      1.70040008801370      2.79430001972999
  Ti  3.88119999803428      5.06550000342515      2.99900000508556
  Ti  -5.03590000019159      1.99320000112422     -4.79410000149195
  Ti  -4.99220001101839      2.13839996796122      5.45769991675660
  Ti  -5.43630000502611      5.47140000601265      4.89999999711191
  Ti  -1.82609999919911      1.87719999149097     -4.54319999602550
  Ti  -1.43799988989331      2.13890041543337      5.39870000470299
  Ti  -1.68029988708961      5.73750000293782      4.86009996268593
  Ti  1.51799999958124      1.80469999300942     -4.50009999563081
  Ti  2.02129999953886      1.95959986817075      5.72789994891601
  Ti  1.96400000147278      5.42230001125316      5.05890000030276
  Ti  -5.42510000116388     -0.26210000482522     -2.90189999765311
  Ti  -5.30609999912923      3.55949999856309     -2.49239999797029
  Ti  -1.96500009992968     -0.44159989435170     -2.57670009530415
  Ti  -1.67100012654048      3.56330001234577     -2.31180007024630
  Ti  1.59329999932618     -0.44129992575933     -2.63220003110834
  Ti  1.97590000229814      3.42300000144424     -2.26970000530311
  O   -8.04010000041899      3.68639999984075      3.54989999853383
  O   -3.25869999857484      3.63310000028242      2.14449999928225
  O   -0.13599999680762      3.63349999865731      2.27319999907496
  O   4.45639999874249      3.50490000081600      3.34070000080366
  O   -7.75440000146281      1.70880000290205      0.09690000589232
  O   -7.57330000130355      4.68259999680882      0.99560000070214
  O   -3.36269995827939      1.78559998975564      0.58189998551750
  O   -3.79450000231989      5.57949999617442      0.78310000343028
  O   -0.04690002569918      1.86220001047979      0.68969999036643
  O   0.29899999761949      5.60190000156066      0.86120000119630
  O   4.22639999739596      2.25539999836402      1.02729999978279
  O   4.03159999930452      5.15140000171243      1.15970000117042
  O   -6.81630000055699      0.05240000116807     -1.98279999826341
  O   -7.04680000005667      3.83029999939165     -1.94070000112416
  O   -3.76629999214315     -0.32660001728665     -1.81799999856347
  O   -3.54879999270731      4.07109999646826     -1.86449999796860
  O   -0.07059999827878     -0.59280009964752     -2.96319995582871
  O   0.15640000592301      3.99869999959548     -1.79619999835321
  O   3.74180000107776      3.61560000006862     -1.73750000130016
  O   -7.01080000018096      6.12450000127932      4.49929999767443
  O   -3.41080000121718      2.08310000004989     -5.50310000142194
  O   -3.32820000130141      2.29209985190565      5.79300005712870
  O   -3.58600000902648      6.00079999778384      4.56549999738072
  O   -0.17330000040018      1.69049999983848     -5.22100000245519
  O   0.36630000238573      2.02359992895523      4.63670001204718
  O   0.20929999645752      6.12220000117928      4.58259999924915
  O   3.41030000040314      1.64540002508219      4.80680000382444
  O   3.62670000015299      5.97680000156869      4.67730000179423
  O   -4.84040000105872      1.82010000245797     -2.92420000073106
  O   -5.71289999990775      1.43900000174142      7.19050000630434
  O   -1.70979983523156      1.77979997391342     -2.60219991041822
  O   -1.03209999981560      1.68179996803919      7.02669999837323
  O   1.44700000165766      1.70459999518060     -2.59650000046462
  O   2.30399999299467      1.38730001273981      7.49970000686199
  O   -5.70379999679251      0.31000000180617     -4.67350000093988
  O   -5.50329999844236      3.73800000089601     -4.26579999916817
  O   -5.60029999661000      3.88620000394666      5.67340000523765
  O   -2.36099999059624      0.01499999001545     -4.20769999711465
  O   -1.71789999933606      3.75179999995818     -4.06049999919582
  O   2.31370000173454      0.25739999563444     -4.36759999845289
  O   -1.49870018411097      4.11389997206695      5.32270005912733
  O   2.10360000256239      3.52809999818488     -4.07360000026386
  O   1.98479999984222      3.89520001113102      5.89919999965235
  O   -4.82759999819670      1.90430001030007      3.58580000381800
  O   -5.39689999896718      4.92109999934129      3.09200000127937
  O   -1.78849999953271      1.75759995294795      3.42049999998480
  O   -1.70009999985599      5.71569999777654      2.99670000231183
  O   1.99440000330497      1.72699982393687      2.55569996906206
  O   1.99200000079284      4.89890000041260      3.22060000081957
  O   -5.39439999705066     -0.02640008168902      0.26419997766830
  O   -5.31290000149134      3.31109997119826     -0.20899996126904
  O   -1.61409999559734     -0.05679999338603     -0.59929999824814
  O   -1.72449999613205      3.84349999337824     -0.24879999322170
  O   1.43059999605754     -0.20799999565151     -0.75989999550794
  O   1.90459999723840      3.54140002899260     -0.07990001858554
  Ti  -7.27999999522757     -3.36589999154709     -0.17290000309349
  Ti  -3.68907836212871     -3.68568866165696      0.43650951982456
  Ti  0.02081615108643     -3.57235824104691      0.28019848914023
  Ti  3.77572335956098     -3.18050661221957     -0.06121854385935
  Ti  -7.04223125286683     -1.89541472584376      2.69470437706989
  Ti  -3.45853840846137     -1.93790113666799      2.60770899021276
  Ti  0.11956534330211     -2.05143862286449      2.66151004835424
  Ti  3.68253271181356     -1.66281733037080      2.94509996444194
  Ti  -5.35688308351108     -1.66219722960855      5.07328830362618
  Ti  -1.73340563089503     -1.94418122570167      5.14713578987507
  Ti  1.88013630187188     -1.79293465723368      5.27018139547245
  Ti  -5.36866352133989     -3.67841073732332     -2.28149561042497
  Ti  -4.87306047560447     -0.08475280107714      7.30917723446429
  Ti  -1.83419454719210     -4.00404368651290     -2.09296026565417
  Ti  -1.54567323147583     -0.15982081786270      7.34405056436377
  Ti  1.88440847442771     -3.76598487546555     -2.07916138181365
  Ti  1.63148612418986     -0.28845098644168      7.60301192816294
  O   -7.24402969471107     -3.41140012160843      1.66013060808710
  O   -7.65278558549379     -0.51588432457924      1.78043106067053
  O   -3.74144827609392     -3.80283657215326      2.15608891902465
  O   -3.26983579837217     -0.11584527291516      2.10473345961291
  O   0.30501146687574     -3.83566372719514      2.01392793537967
  O   -0.04879981402981     -0.07221702928099      2.22301546178126
  O   4.08304355386267     -2.96605511226497      1.80045377466341
  O   4.37644533914990      0.01007594221932      2.70400389695302
  O   -7.83908911973131     -1.81084236890287     -0.51141547655095
  O   -3.32756218420077     -1.93247874414765      0.60270607645865
  O   -0.30589996727692     -1.90570582889569      0.66743973576490
  O   4.36721942722545     -1.84605068328746     -0.73966169021619
  O   -7.01464007743645     -4.25616305137355     -1.87524327025690
  O   -3.64734907226997     -4.55696699855749     -2.31560063307991
  O   -3.18996726158613      0.01347688918592      8.03838174803214
  O   0.04063229391572     -4.29726785689225     -1.75298217998014
  O   0.03766390581665     -0.33894836568949      8.34145939691831
  O   3.45070828500553     -4.39474784677269     -1.59886264406777
  O   -7.11820710461972     -1.91376605442796      4.53034049465615
  O   -3.57457035979019     -2.22145390564979      4.63436346151632
  O   0.17235868152207     -2.31528493536099      4.64064259490952
  O   3.61929731489176     -2.07670478819577      4.71303192936918
  O   -5.40463768731674     -2.16038962152941     -3.12990660270752
  O   -5.47782532938144     -1.78786954147639      6.88353330690634
  O   -1.98270321506169     -2.36969487112574     -2.49566583637700
  O   -1.55072482591284     -2.03892988295485      6.95416033602806
  O   2.11739889606527     -2.21416450945170     -2.87984449759719
  O   2.05446849305295     -2.04065222541037      7.02999490498144
  O   -4.81043162197042      0.03987807085458      5.41165995241829
  O   -1.71208372300275     -0.11731257004997      5.43540624080827
  O   1.40606504129399     -0.07376773858014      5.73505696934656
  O   -5.27250675916033     -1.59823115992021      2.91812884301687
  O   -1.67894696371049     -2.03306142632117      3.11308103860580
  O   1.88409884461491     -1.53577351837435      2.96428837343807
  O   -5.34625400570917     -3.20005523909434     -0.44678394819664
  O   -1.90819723302580     -4.04001872232727     -0.21965535892677
  O   1.79194356201190     -3.14843920922335     -0.29228800921962
  Ru  -1.71652543933200    -10.72265161331303      4.17267669846256
  N   -0.92817022265171    -11.06417916383875      6.06251528020993
  N   -1.60791772829464     -8.89307385968408      4.89807981027955
  N   -2.46228601314752     -9.66490414267117      2.53655619477569
  N   -3.62313206527735    -11.29407118211898      4.77497924932650
  N   -1.82326907829702    -12.57111141341717      3.42624311144382
  N   0.15266146182138    -10.90211255890865      3.28118356565405
  C   -0.61668152568628    -12.26069040158186      6.58659776652255
  C   -0.07932475028244    -12.39449579163520      7.86194590765632
  C   0.14598288316542    -11.24537429280287      8.62693839003659
  C   -0.17766887703746     -9.99745015771479      8.08717691979258
  C   -0.71606625599340     -9.92783843736932      6.80249276253207
  C   -1.10163710847542     -8.67050903790497      6.13586744781641
  C   -1.00010473844584     -7.36072779858381      6.62539740762010
  C   -1.42349544458306     -6.30845818931761      5.79886197922443
  C   -1.94543693680437     -6.57596284532207      4.52832261168488
  C   -2.03547787912092     -7.88883716322427      4.10429493339219
  C   -2.53723550615581     -8.32665404651469      2.80398669122645
  C   -3.04180179237146     -7.42437134161336      1.88135265608016
  C   -3.41583920536343     -7.87460602990834      0.61754666827387
  C   -3.30361295725458     -9.23955742924303      0.32219209909951
  C   -2.84506664892879    -10.10138986634754      1.32161452224249
  C   -4.48994877807085    -10.54987818713051      5.47893772448990
  C   -5.74946311643340    -11.02318055916694      5.84052993461243
  C   -6.11914895249201    -12.31403774332354      5.46044186525597
  C   -5.22025694039450    -13.09000510973931      4.72816986741664
  C   -3.97285235516037    -12.56150295050559      4.39063284941847
  C   -2.94849997768610    -13.28772232242956      3.61249958058820
  C   -3.05079516652116    -14.57684065638376      3.08164456804121
  C   -0.82811743159155    -14.33413104990781      2.18654539212642
  C   -0.76853493925140    -13.05549632045991      2.73569776836552
  C   0.35904335271294    -12.10408917139069      2.65915374685926
  C   1.56557679375445    -12.37412752025836      2.01112735915394
  C   2.56902319165616    -11.40518545200493      1.99757188386141
  C   2.34296380256164    -10.18458576314387      2.63516163479498
  C   1.11986433636557     -9.97188421185355      3.26719373428999
  C   -1.37753208759634     -4.86388193901797      6.14015539464473
  O   -0.96358572822738     -4.49787728176080      7.31591971466160
  H   -0.80574279446314    -13.13174719871246      5.95751243076270
  H   0.16289237747550    -13.38140998849618      8.25697004129907
  H   -0.01111744296088     -9.08599117653878      8.65965859362286
  H   -0.59722593890516     -7.16414720755604      7.61917551081914
  H   -2.25753429200675     -5.74866205700930      3.89527715134597
  H   -3.12067171706580     -6.36857927136431      2.13055871617062
  H   -3.57682319577252     -9.64138207638305     -0.65427489731454
  H   -2.77000254349140    -11.17574969298305      1.14549568574167
  H   -4.15816793867517     -9.54784075652435      5.75613551685945
  H   -6.42122478005117    -10.38143010029320      6.41292330940249
  H   -7.09777726664187    -12.71635523504769      5.72994683087294
  H   -5.48358736996807    -14.10188339604962      4.41975349362426
  H   -3.96463639674430    -15.14487207273226      3.23804466851515
  H   0.02523298514314    -14.71592003648577      1.62734843940268
  H   1.71557710147795    -13.33720017230841      1.52285941229235
  H   3.51709893666215    -11.60452246795646      1.49381017545295
  H   3.09942563577390     -9.39822176467948      2.65012416420936
  H   0.90107725179604     -9.03271962469080      3.77822596837753
  O   -1.75449049549098     -4.06428315324776      5.27349880347233
  C   -1.98226752013046    -15.12357346252089      2.35443399499212
  C   -2.03320230204044    -16.52890874739497      1.74474617106512
  C   -1.85967783336200    -16.41335705755240      0.21555413837916
  C   -0.88223029720130    -17.37123984289005      2.33511118630898
  C   -3.36326209968530    -17.23669549018513      2.03931208374987
  H   -2.66799626045190    -15.81088277112453     -0.22917125556627
  H   -0.89902788241514    -15.94858111813152     -0.05447503073316
  H   -1.88881200939054    -17.41544478314940     -0.24164141808819
  H   -0.97466827326349    -17.45488205935153      3.42989094960107
  H   -0.90786842279329    -18.38771395038513      1.91094785753664
  H   0.10365954561104    -16.93773579464333      2.10739188602152
  H   -3.35100784045029    -18.23996428225265      1.58669925050183
  H   -3.53120584895098    -17.36080209813473      3.12061667954232
  H   -4.22150104402292    -16.69093107057137      1.61702000235339
  C   0.72902744052603    -11.39420660755676      9.99841322506099
  O   1.04251490453703    -12.45821661005560     10.48022686246029
  O   0.86286190210870    -10.22316304788016     10.62876469722397
  H   1.24378775812269    -10.39050275328070     11.51358152551484
  C   -3.83371852404508     -6.80391167326003     -0.31906471576094
  O   -3.71717806835155     -7.01247788438189     -1.59032826116498
  O   -4.21454524910552     -5.71561438834536      0.14608306167781
  H   -1.08594318852085     -3.48219018591732      7.36505708594577
  H   -3.79448979387155     -6.09291476347748     -2.04719637631352
