Supplementary material for

"Accurate Quantum Chemical Modelling of the Separation of Eu^{3+} from Am^{3+}/Cm^{3+} 
by Liquid-liquid Extraction with Cyanex272"

Authors: Cao, X.; Zhang, J.; Weissmann, D.; Dolg, M.; X. Chen

Journal: Phys. Chem. Chem. Phys.

Description:

Program used: TURBOMOLE V6.6

All energies are given in units of Hartree

All cartesian atomic coordinates are given in units of Bohr

Solvent effects calculated with COSMO (epsilon=80 for water, epsilon=1.92 for n-heptane,
epsilon=2.27 for benzene) for gas phase structures

***********************************************************************

The input coordinates given below are for the optimized structures for basis sets A (cf. text).

Cyanex272:

input coordinates  and input keywords
$symmetry c1
$dft
   functional b-p
   gridsize   5
$coord
   -0.21901167554109      1.68611809378747      0.41680788104279      p
    3.86675923971918      1.10213879728526      0.69844456789907      h
    2.41618869243968     -0.05544231517030      0.58977014524248      o
    0.35161655378272      4.46945233874468      0.06545642802244      o
   -1.90256118024290      0.05731201047096     -2.15529437816816      c
   -1.79796596034896     -1.99030462111530     -1.67849174926626      h
   -3.93355369369547      0.61224502915062     -2.04933999366253      h
   -0.82893141551169      0.55413343742288     -4.83631738116906      c
    1.26218907839154      0.34847918278859     -4.68759304247417      h
   -1.81940727194535     -1.45863327772784     -6.74099304252859      c
   -3.49634274419071     -0.66465906498094     -7.74440346839803      h
   -2.54114695343742     -3.12962223999686     -5.67817295943445      h
    0.06802353662973     -2.49745478328551     -8.75204515850959      c
   -1.42180452211445     -4.28592105815179    -10.51682037795141      c
   -2.95689735539232     -3.25819645433524    -11.52537545566139      h
   -0.16154100801367     -5.13904637534128    -11.97056842954673      h
   -2.30800488122637     -5.86074925328796     -9.43731470606028      h
    1.24694344564383     -0.36462786195567    -10.35682853853540      c
   -0.23171538980939      0.79145428241167    -11.30821704564709      h
    2.43314106535112      0.92691521553077     -9.19748050707428      h
    2.48537567466559     -1.16977842155708    -11.85651814238522      h
    2.19743513230240     -4.02162401836419     -7.45852213571011      c
    3.34205628703545     -2.83376639526913     -6.15394381425689      h
    1.41697872205985     -5.62543638294427     -6.34066644792284      h
    3.51413454833993     -4.82438345496630     -8.89052263220711      h
   -1.42478893107811      3.27732348760788     -5.68166676564419      c
   -0.60546723216380      3.69625965121010     -7.56766720052368      h
   -3.50835182787687      3.55738752542513     -5.82318715030650      h
   -0.67597024378749      4.66791527891186     -4.29883994112753      h
   -1.88892924295687      0.83544381970038      3.34803000629992      c
   -2.12049639853701     -1.25191498407577      3.31005697194338      h
   -3.82038749820156      1.67202233967086      3.23594674211839      h
   -0.54296453631535      1.71409739021284      5.79878392531901      c
    1.51430791470665      1.33017697577870      5.55786719275910      h
   -1.48713678917973      0.21883412097817      8.14415213142384      c
   -1.47743291308391      1.51747993848038      9.80395460372846      h
   -3.51228366999325     -0.29654436117977      7.85024582157645      h
   -0.00033768850810     -2.19516865024971      8.94623089088530      c
   -1.43780851097423     -3.41807213029396     11.17536603717504      c
   -1.63057414996521     -2.07756443847866     12.78674423996856      h
   -0.43166497005863     -5.12627119360793     11.88210461991616      h
   -3.37494019217912     -4.00815981989316     10.60087982833516      h
    2.68176193894676     -1.47168647490898      9.84904624346151      c
    2.60402434395449     -0.11559808365904     11.45687326833721      h
    3.81769618749624     -0.58472556623288      8.31708551802924      h
    3.73536792230938     -3.17315969944686     10.49936363888362      h
    0.21008035706189     -4.13926454638151      6.77860484090224      c
    1.29238468431561     -3.38583485262006      5.14063820732815      h
   -1.68972660321212     -4.73510169544271      6.09288122183999      h
    1.20492369149399     -5.87234215805215      7.44047697179417      h
   -0.86482126413525      4.58482369876520      6.16773356682521      c
    0.27416038796462      5.26276993725274      7.80053261078282      h
   -2.87964722691182      5.06179028693657      6.55766783707246      h
   -0.27057995013654      5.63275333972347      4.44764915987664      h
$user-defined bonds
$end

Cyanex272 dimer
$symmetry c1
$dft
   functional b-p
   gridsize   5
$coord
   -0.71391266029338     -0.38479030803035     -2.44042101346104  c
    1.45316201665036      0.93851927824004     -0.07630235566504  p
    2.52222808308510     -1.41404696345493      1.51516947025837  o
    3.51338442963227      2.51481331527037     -1.42635370150731  o
   -0.34309328543801      2.88057457903642      2.18021463907283  c
    8.03832838052457      1.22418892829075     -1.02595029413826  o
    8.72047862624219      0.85195831612118      1.90351104337387  p
    9.81720587655026      3.90843833478711      3.14307964216412  c
    6.51476700052392     -0.06468600508952      3.59154728819265  o
   11.40275038758516     -1.35427753617596      1.89310968444986  c
    4.24739767656179     -0.92250946921985      2.53000002509192  h
   -3.09223404186545     -1.88140825957123     -1.60663156877884  c
   -1.26458260133026      1.27940682823207     -3.60869930979896  h
   -1.69899200896553      1.55976357239367      3.10054932264718  h
   -1.72013086529196      5.26637685472695      1.17062309342020  c
    0.51137609541337     -1.57007471670622     -3.67933303947771  h
    1.05802247660921      3.40251292442231      3.66689210492266  h
    6.10830520259316      1.81226997743374     -1.31909035359358  h
   11.64212506652063     -1.92736943685910      3.90236866774365  h
   11.08462486647823     -3.66260446715927      0.12408673510799  c
   13.11514425082862     -0.25927723013679      1.34864930240569  h
   -4.90255441933987     -2.07072059776822     -3.88529533577473  c
   -2.38703348846432     -4.51791644545598     -0.51609152395177  c
   -4.07067190629377     -0.76086786050346     -0.11421956291662  h
   -4.01383097265716     -5.61621585740278      1.68278238834019  c
   -2.39546685349650     -5.90406655185602     -2.10769716221015  h
   -0.40760027346970     -4.44999157886179      0.18440030828043  h
   -2.96980062909791     -8.28012784035380      2.27738759745218  c
   -3.74829600600564     -3.96173379209773      4.07570626735111  c
   -6.83756896592967     -5.85353900145474      0.98767299732287  c
   -4.73808702812357     -4.84607757212211      5.70923847508879  h
   -1.72852936980375     -3.69981532102470      4.59726720104257  h
   -4.59653272049163     -2.05400057682524      3.80822884241808  h
   -4.01675613373888     -9.16497632243450      3.87467594194344  h
   -3.14539365562990     -9.55569278191133      0.61210378963477  h
   -0.93605089209818     -8.19794602310334      2.80948501759792  h
   -7.90658146575291     -6.77981463138772      2.54728531729199  h
   -7.72819488157736     -3.97658257927286      0.65964602462190  h
   -7.11309091909173     -7.01646602806634     -0.74502369568835  h
   -6.63553296696288     -3.15662859344675     -3.41757902065963  h
   -5.50158001520734     -0.16797979308178     -4.55522254387376  h
   -3.96169173391871     -3.04537920555068     -5.49754957701490  h
   -3.71367387306598      6.07296116215590      3.16585196642915  c
    0.20382667977203      7.32549991720619      0.44526183235745  c
   -2.76773994464530      4.70848067131757     -0.57254084274609  h
   -5.62106468565555      8.25554186912982      2.60037421016624  c
   -4.86551352502583      4.35567234070365      3.57989170822956  h
   -2.70938738647385      6.52251842132721      4.96800420122432  h
   -7.80325117968032      8.00348851644241      4.53342843385582  c
   -4.42207487440107     10.89724580970323      2.95582730474756  c
   -6.72591973360304      8.02337078391960     -0.09020955831036  c
   -9.19743848185900      9.56409440222604      4.30846773636837  h
   -8.83384585163610      6.18379496432888      4.29418186652650  h
   -7.08100730885555      8.07342394211579      6.50953574983105  h
   -8.23824990586574      9.45449125270608     -0.39771082472544  h
   -5.26735838944166      8.32794429730590     -1.57383443337430  h
   -7.57992037958470      6.12500932562862     -0.40680497075215  h
   -5.87391626741105     12.40216157637870      2.71209718049191  h
   -3.61436308391409     11.10531436862995      4.88832511931600  h
   -2.88643759401219     11.28000758976501      1.58006077779535  h
   -0.68638953968491      8.88424533410675     -0.64168421627118  h
    1.08158971036026      8.16295794131491      2.16688889489602  h
    1.73935394893265      6.50774407721872     -0.73032731230869  h
   13.60345551934895     -5.06348248605456     -0.47180930159788  c
    8.87427750955349     -5.37723939596390      0.93699708568704  c
   10.53150079317287     -2.85600800657362     -1.74061610501323  h
   13.10893597433918     -6.52382246698311     -1.91155816517306  h
   14.84246175800290     -3.68908512872320     -1.48689015765780  h
   15.30462012091121     -6.39529375159777      1.54165859711045  c
   17.41137566366834     -7.77236502083127      0.04444550796836  c
   16.59537160624249     -4.49467940929446      3.34755379617322  c
   13.85688007737166     -8.38305303205885      3.11414107971695  c
   18.01976683352942     -5.47630862702560      4.54717922195320  h
   17.60179731262668     -2.98383114679568      2.28186841029936  h
   15.23118814325418     -3.56916208592592      4.64602292453542  h
   18.75547785305572     -8.73417422142652      1.34730394494841  h
   16.60802855025597     -9.23418726832905     -1.23872361001420  h
   18.51862546776384     -6.42664608064963     -1.13633404732114  h
   15.19529527173763     -9.49940509972537      4.29538807664967  h
   12.46588472388364     -7.50114973636941      4.41590714825557  h
   12.81683300070003     -9.73440483957651      1.88266962377131  h
    8.79741328755111     -7.10702147493390     -0.25589249249543  h
    9.01182703191473     -5.98307346140799      2.94211141513904  h
    7.04006223567684     -4.37846315723543      0.72447831606217  h
   10.46605440789641      3.58625810611943      5.12109847693690  h
   11.83409014182653      5.27797810502294      1.55882529507467  c
    8.04444862213473      5.03488762372860      3.28067474434917  h
   12.45307787344164      7.98442728165358      2.51028603334058  c
   13.58387209980931      4.11307149374402      1.55530360544987  h
   11.18152059007165      5.36197737183668     -0.43910635759730  h
   15.11600377639832      8.95900515814388      1.58660378737516  c
   10.25959682755189      9.79434096745706      1.87595609769435  c
   12.59056268097136      7.88876041453647      4.61600371737358  h
   15.48723817310501     11.75297241507056      2.36320825499540  c
   17.23301472645179      7.40610666367725      2.87490004315860  c
   15.40477449940351      8.74317454907892     -1.31222232014833  c
   19.12724025440700      8.09596283987033      2.27248917413755  h
   17.13224166568155      7.57621304822734      4.97077470497096  h
   17.14397141061672      5.36193914519699      2.39341475724231  h
   17.46130228456682     12.36474896955703      1.96829325526694  h
   14.21355365419794     13.04820980379979      1.30844437881747  h
   15.13642848132253     12.03346058821755      4.42043096523880  h
   17.24639597888945      9.55463193776054     -1.92751217525967  h
   15.35444107118148      6.74571506816009     -1.96426782051039  h
   13.89173012095625      9.78880101936196     -2.33246866789340  h
   10.45285028033032     11.64778881290875      2.84006600461111  h
   10.12094693893494     10.15086353005553     -0.19290068389983  h
    8.41665466862515      8.98780848412043      2.48424954303586  h
$user-defined bonds
$end

Cyanex 301:
$symmetry c1
$dft
   functional b-p
   gridsize   5
$coord
    0.01109798025680      1.96509173637214      0.28676076907952      p
    4.91496334578313      1.60109828236458      0.99843218408135      h
    3.40564106198534     -0.40091749462255      0.36933269998650      s
    0.69628602689869      5.56270373547748     -0.33916005364450      s
   -1.85333584463406      0.17821192688932     -2.11138671084746      c
   -1.62514228887982     -1.84003717860174     -1.55128210251718      h
   -3.87426905166702      0.67563223680042     -1.77506394665188      h
   -1.12448975021496      0.58558109338628     -4.92014129574538      c
    0.96755206891954      0.82329540618579     -4.98146370498828      h
   -1.83939300786088     -1.76688625170859     -6.54473295851289      c
   -3.70906850069770     -1.40915083154816     -7.45271047942780      h
   -2.13868773715067     -3.43078510341182     -5.28584952223532      h
    0.05890843834122     -2.62779250446062     -8.62938881082237      c
   -1.20058823211955     -4.80262674791517    -10.11896092811709      c
   -2.95940667407435     -4.15507678874774    -11.07683290880926      h
    0.09342843062321     -5.55454619602619    -11.59866146341703      h
   -1.71462026045925     -6.40130149268930     -8.84953092918952      h
    0.70638412336364     -0.47199571372893    -10.48593115036901      c
   -1.02235808674899      0.30704384901103    -11.39854221078159      h
    1.70912023435261      1.11144312229739     -9.53381442243247      h
    1.96828499284632     -1.17613598469546    -12.01638784888630      h
    2.51878101721884     -3.62780565484045     -7.41360155402963      c
    3.50233300628173     -2.15434613938340     -6.28138326385346      h
    2.12827659858867     -5.25492433743198     -6.13671292316680      h
    3.86462365835271     -4.28753833305942     -8.89127395213943      h
   -2.35107181116893      3.02144492962493     -5.94215936340977      c
   -1.79657990235334      3.37837145716037     -7.93386422729634      h
   -4.45151563599413      2.86360779945094     -5.88791033252659      h
   -1.78517272627465      4.68774763870387     -4.79628440986475      h
   -1.66343443307724      1.14700363116286      3.27588955879680      c
   -2.05827836774588     -0.91115564759635      3.10763275761765      h
   -3.51495899403255      2.15036901803339      3.16429402298811      h
   -0.34070174074119      1.73480043351111      5.81790618032359      c
    1.67528964163410      1.15523828467055      5.62777215025773      h
   -1.56006826269263      0.17784837801254      8.00046141782754      c
   -1.59126502728302      1.38591615710876      9.72629353951997      h
   -3.58849116822332     -0.17224258972856      7.53507906025284      h
   -0.31768061616939     -2.37755042909374      8.77630236184956      c
   -2.00052456635374     -3.58212611794343     10.83797564288768      c
   -2.21504688997470     -2.30084623146364     12.49394460580268      h
   -1.17371543247057     -5.38901021166455     11.53120559234596      h
   -3.92737755378237     -4.00166315820794     10.10166613715186      h
    2.33975904845373     -1.91037728437159      9.89484114414748      c
    2.24777263413264     -0.63549535361825     11.56680213285097      h
    3.64506212612015     -1.04119069331742      8.49357004205878      h
    3.21391718615962     -3.71971010788347     10.52023674401203      h
   -0.10523530984276     -4.23067817826568      6.53180276052057      c
    1.15667855217829     -3.49624585121019      5.01797135325113      h
   -1.99147152018335     -4.63312488333622      5.68547795249421      h
    0.69551329203456     -6.06988689716980      7.17027746644738      h
   -0.40453099030002      4.58106239245534      6.42769318527048      c
    0.69054883142936      4.98472395464636      8.17695136465727      h
   -2.38286281126195      5.22883727774133      6.75164496930095      h
    0.39447841510553      5.72688860281680      4.86000717807209      h
$user-defined bonds
$end

Cyanex301 dimer
$symmetry c1
$dft
   functional b-p
   gridsize   5
$coord
   -1.90053733473065      0.67862701869757     -3.47263147337405  c
    0.80729183570099      0.87146791078126     -1.23524320402794  p
    1.82992258573490     -2.95687621707267     -0.50504691463315  s
    3.52616620754111      2.98221903614404     -2.80593455319664  s
   -0.41325653077963      2.03842950265990      1.84171690257267  c
    9.07017227125845     -0.89123180003660     -1.95072906974608  s
    9.27040444740177      0.13214463592770      1.93946987281064  p
    9.75945485579821      3.60023540436293      2.05827867193035  c
    6.34313689064243     -0.84969132570079      4.11935549816654  s
   12.31271724303905     -1.36320276628860      2.84056155056436  c
    3.76384114013126     -2.24276104821708      1.20689501309439  h
   -4.51289876890955     -0.38914576175053     -2.67690929932467  c
   -2.08912236735584      2.68874402086131     -4.07081315842593  h
   -1.74163190922106      0.53324768582848      2.47001369713636  h
   -1.69978866073861      4.68028872244516      1.90610707240117  c
   -1.13966421353152     -0.33503474358335     -5.15410312909103  h
    1.24207871669083      1.96323015818954      3.14315365290694  h
    6.77202445698643      0.42413876810890     -2.33107703177425  h
   12.90011078412510     -0.42800986855740      4.63193415892822  h
   12.20971057504464     -4.29074229556824      3.11253724388668  c
   13.67574004184063     -0.76605724424075      1.35698785071639  h
   -6.50093754675565      0.71370361738011     -4.50787932949570  c
   -4.55079648967272     -3.32449484540027     -2.63860221963667  c
   -4.95679929831211      0.33069636229129     -0.74875654076530  h
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   18.30800457556056     -8.75486709874290      0.35393810001786  h
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   12.20346506437049      7.58954878583484      0.71193169473280  c
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   12.03978013821674      3.97933598857170     -1.33256550512592  h
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   10.26588182235355      8.70711446261218     -1.15503957900703  c
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   14.91763726234109     11.55858431157352      0.21544000840102  c
   16.61967094931239      7.89973133807134      2.64616033827771  c
   16.20990727441618      7.60597210570653     -2.08730238541206  c
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   15.80438375438379      8.64455642874513      4.43849502906869  h
   16.83503025100581      5.81927654925554      2.85514906199370  h
   16.87656764349551     12.32654073316743      0.22579409318687  h
   13.98354767437976     12.26002648219328     -1.53011970319087  h
   13.90573523572761     12.38299922349679      1.86780883140089  h
   18.12547411558333      8.43831117551225     -2.34452443588416  h
   16.43962253423435      5.51718450520510     -2.03123826665635  h
   15.08874610942781      8.08126956441121     -3.80164041825855  h
   10.00898920125312     10.77276514488235     -0.89043179182233  h
   10.83582391284449      8.37641299067057     -3.15290095009561  h
    8.37574449586420      7.82369364717026     -0.90602753860547  h
$user-defined bonds
$end

Am[H(C272)2]3
$symmetry c1
$dft
   functional b-p
   gridsize   5
$coord
   -1.17707557906504     -1.19222526798577      9.20514978738333  c
   -2.47405523950727     -2.23340994096967      6.12433626003552  p
   -5.40698594594030     -1.64657275243185      6.17563171466300  o
   -1.86865886065721     -5.64384544754649      5.70929622304959  c
   -0.98645921527614     -0.86370353331387      3.98852564473051  o
   -7.79973091283204     -2.86528531105242      2.43897820083762  o
   -7.29083569845805     -1.85390589279660     -0.30295736778973  p
   -4.44800172064920     -1.65428869380885     -1.06762789147815  o
   -8.70629009772346      1.30056216135073     -0.77089460579259  c
   -8.89999167825376     -3.97145346629643     -2.55286318303576  c
   -0.32021548883142      0.07478898331390     -0.39564504473652  am
    3.57321943652063      2.05712405425145      0.69104421226090  o
    5.47545738247654      4.27756167479420      1.10265235624614  p
    7.15911064013619      3.77022472102455      4.11419073308002  c
    5.43947398633219      3.67461118206182      6.48660319202320  c
    4.71680468789376      6.35511631748398      7.35173106496327  c
    7.89159466632334      4.00644173874795     -1.40689839673820  c
   10.37869872522782      5.53970631606763     -1.14622987794065  c
   12.26234168067079      4.56098927401289     -3.17103434656190  c
   15.07279744953908      5.46783129789077     -3.18526691384331  c
   16.57099749496034      3.57393439946409     -4.83729320715731  c
    4.25664730516516      6.97573573274905      1.13599396653307  o
    9.86703322614547      8.40277191688136     -1.23148978375991  c
    6.44228799368100      1.88375339795767      8.59657190881158  c
    8.75536712361902      2.50496193387543     10.32685030153299  c
   11.09258444991850      3.40230268245374      8.82772316129885  c
    8.09359645111447      4.49597650966732     12.36305422945034  c
    9.44968411484469      0.01946807449286     11.70900683365592  c
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   16.19928075588571      5.45585232522074     -0.49384736397951  c
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   -3.18917336067949     11.33026584978066      6.59948040633775  c
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   -5.49407535731929     15.53506669279610      5.88171398833271  c
   -4.59226041617187      8.62440492946255     -1.87993362753810  c
   -4.48957280511956      8.60304065859504     -4.80386550350331  c
   -6.74547624594528     10.17977957176995     -5.85668498672498  c
   -6.28136901149284     11.90820592514780     -8.19627687910214  c
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   -4.46317944188446      5.89430386912310     -5.86381641004254  c
   -5.34960110241217     13.53022797191071     10.18085471630153  c
   -1.44448672263477     15.51059970875339      8.42157764912290  c
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   -8.84032955752632     13.11994929650554     -8.91829403999897  c
    0.31958641797368      0.84360323392369     -4.83078166921342  o
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   -1.57464292367938     -2.67366446269217    -11.61215727764737  c
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    3.63299927806640     -1.69442216554981     -7.58038063846124  o
    1.53416234906997      2.61285654681177     -9.64729584323402  c
    3.49291967600236      4.65916920290023     -8.88694702854285  c
    6.19891590247413      3.61713794412854     -9.12539486619700  c
    2.95359617224084      7.04587162951827    -10.50754914536910  c
    4.43908701568406      9.55673197992099    -10.05378086726800  c
    7.11365222096359      9.50445144595889    -11.23207285677924  c
    2.94141251556464     11.68852906235052    -11.38536493498869  c
    4.61602934516350     10.16734559541747     -7.20867096369627  c
   -4.23304977270564     -3.73859418268697    -12.24753316494132  c
   -5.01348552707348     -4.28048430841836    -15.04444978486762  c
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    3.13944550517793     -5.73232613483851     -5.41721883438957  o
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    6.21427998119656     -4.43032527504225      3.04957459804369  c
    1.70006560988504     -3.90723180249308     -1.00083279615694  o
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   12.41760466456379     -6.90674698929262      2.62485550613616  c
   12.63399538998794     -9.48029811582287      1.26189487042770  c
   15.05791955718754     -5.65679374692396      2.67458086921530  c
   11.53560620246080     -7.34235524579331      5.37182418104713  c
    2.31743648170249      7.55888319195876     -0.29330541856486  h
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   -0.60043007643059      7.30870917988162      4.14553876573317  h
   -4.63541904697826     10.61837202568265     -1.20950800747330  h
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    8.31368548638774      1.94825253167561     -1.53715124152455  h
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    8.17517884807615      1.94419092377316      3.86327826546400  h
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    0.04868983410822     -2.73760134026001      9.95024126475174  h
    0.12199031189416      0.36816106430527      8.65866512024191  h
   -8.59729337576096      1.63167510513425     -2.84862207155786  h
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   -8.05906649947589     -6.78284962373525     -2.52341622330837  c
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    7.60855645308673      4.90547865647390     -8.25579903453696  h
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  -12.41634047172747     -2.64153947507593      4.90251079956322  h
$user-defined bonds
$end

Cm[H(C272)2]3
$symmetry c1
$dft
   functional b-p
   gridsize   5

$coord
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  -12.42216775100937     -2.65249391130293      4.89951854083373  h
$user-defined bonds
$end


Eu[H(C272)2]3
$symmetry c1
$dft
   functional b-p
   gridsize   5
$coord
   -1.09610936221499     -1.16360918812950      9.09506082281421  c
   -2.40352708226694     -2.22393700634621      6.02569756579860  p
   -5.34083187007957     -1.65625894367417      6.09574916424842  o
   -1.78067256861173     -5.63315827053879      5.62013087733398  c
   -0.94701399634508     -0.84909337351817      3.87226275877621  o
   -7.68896499879374     -2.88049736708909      2.33326712134275  o
   -7.15095138536744     -1.84547588068300     -0.39349423751618  p
   -4.29800048378703     -1.59230320759694     -1.10379331200538  o
   -8.61986059332775      1.28345350223251     -0.86670117969708  c
   -8.69785576486086     -3.96823257067464     -2.68287039414141  c
   -0.28621748121515      0.11778018641635     -0.39513839236239  eu
    3.48872455892443      2.07946977304253      0.68893705666981  o
    5.43744765492792      4.26460124029404      1.07053671743318  p
    7.12404515752277      3.76559116929398      4.08143449847291  c
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    0.63502821624201    -13.92641028481514      9.22811109847015  c
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   -4.19782281603220    -15.45710011000934     10.00451124764030  h
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   -8.55685066153890     -7.99821930026947     -5.19347815406185  c
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   -7.81130288340561    -10.79366010638388     -5.78527708247823  c
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   -9.63502481475358    -12.70110560932388     -2.51240333533401  h
  -11.64446729676862    -12.33337573080080     -5.21879652131877  h
   -4.49494704887829    -13.28613817071683     -5.51253561384673  h
   -3.71845948485752     -9.98600307824066     -5.69628344705346  h
   -4.92001859143052    -11.29685595952969     -2.80140047342518  h
  -12.51352172285929      3.96378428301752     -1.33406597416273  c
  -12.49260220479522      0.00216523903578     -0.34604105950561  h
  -11.36265927006611      2.10583761871232      3.01894343304401  c
  -14.45929642914767      4.40290927682542     -0.68542893348476  h
  -11.34987454206171      5.69792138898201     -1.05521769142084  h
  -12.60038376553863      3.58568347767005     -3.40253247653620  h
  -13.70494112749162      1.23777320750722      4.58344780039725  c
   -9.71194044438291      1.08763801791337      3.82346524763344  h
  -11.02605459534629      4.15557073606014      3.40177798545659  h
  -13.14156059654524      1.88173128022947      7.37893377681779  c
  -16.16438546940745      2.59588667117270      3.79440916584600  c
  -14.08481925889994     -1.64882460206180      4.35310591805724  c
  -14.72236651660713      1.27427691721693      8.62925955508416  h
  -11.39025258977814      0.92079095571067      8.03808753628071  h
  -12.87619508029332      3.95354238646574      7.64563527780332  h
  -17.74254350192292      2.06794205319030      5.08453616644512  h
  -15.95539369359619      4.68931723790059      3.87296978328114  h
  -16.76272394609795      2.07430576831886      1.84730266139125  h
  -15.61171684607990     -2.30045583029538      5.64749681880181  h
  -14.64422594740957     -2.21333948930765      2.40502207690235  h
  -12.32147308387246     -2.68827328864014      4.82512845541523  h
$user-defined bonds
$end

HO2P(CH3)2
$symmetry c1
$dft
   functional b-p
   gridsize   5

$coord
   -1.89796754570686      0.19646688808322     -2.15217903019474  c
   -0.17130936751782      1.68341559567868      0.44850499653102  p
   -1.78101898039273      0.74853268470865      3.36401581375371  c
    2.45796341573055     -0.04058778943663      0.54969225761751  o
    0.30284355049213      4.47727915545207      0.16591466333260  o
    3.91144937378859      1.11545756369882      0.47420108836610  h
   -1.95123955961804     -1.89250564850112     -1.94708135275208  h
   -3.85567898950913      0.95257236272492     -2.23521685810881  h
   -1.87271593564945     -1.33998117493224      3.55731287089699  h
   -3.72202891934369      1.55060829629604      3.39494124027188  h
   -0.91496284636939      0.68877919806332     -3.94093864372850  h
   -0.70499304809169      1.54327673122890      4.98241614913758  h
$user-defined bonds
$end

HO2P(CH3)2 dimer
$symmetry c1
$dft
   functional b-p
   gridsize   5

$coord
   -1.27003972166957     -0.23729020767948     -2.39484097100439  c
    1.21073358844231      0.73633990055194     -0.21723579357438  p
    3.10707934274791      2.56711134942727     -1.45423953020423  o
   -0.29056864792609      2.28036055799219      2.48550547560342  c
    2.36237523316557     -1.88981452980805      0.75754407541033  o
    4.11967916730549     -1.57996002609739      1.70099855279679  h
   -2.62014928926440     -1.54384728098741     -1.45904762970782  h
   -2.28888820556866      1.44981612508985     -3.11666576169271  h
   -1.77348236084301      1.05734979145038      3.32977273518962  h
   -1.11594979688497      4.12501617855537      1.91641868382171  h
   -0.36372089936534     -1.22729966843497     -4.00885821379717  h
    1.20601526921050      2.61775940745793      3.92021425818747  h
    6.47229871706404     -0.71855359040123      2.83937868458287  o
    8.45149325135995      0.69973904262027      1.24232852864115  p
    7.67064416837244      1.25344229792405     -1.63045876062513  o
    5.74607374349403      1.85606142819698     -1.74017086228877  h
   11.39346304675213     -1.06209384396055      0.94790885858544  c
    9.17635524708842      3.73397226714501      2.72923156365387  c
    7.42806426975941      4.89630797020103      2.66398035948070  h
    9.73548976283333      3.45762999873847      4.73399184045702  h
   10.69732983928373      4.74146876241377      1.69025368003582  h
   12.17856239589766     -1.46343865281185      2.85272248235394  h
   10.96667729518131     -2.88086511269623     -0.00932546410672  h
   12.79596326293373      0.00187865696455     -0.19521032987626  h
$user-defined bonds
$end

HO2P(CH3)2 trimer
$symmetry c1
$dft
   functional b-p
   gridsize   5

$coord
   10.39144223544440     -1.38471373434309     -4.11635919518557  c
    7.73394415544385      0.31035564141823     -2.72524194680021  p
    6.62331794311948      1.91899991795862     -5.02782182353325  o
    8.93202245966881      2.53983209067451     -0.38386694239055  c
    5.85707168318582     -1.51292326498933     -1.42633631266700  o
    3.36124742508593      4.76251853580232     -3.28161174720633  o
    0.61713395255773      3.89831310932568     -2.73499360365958  p
   -1.34798393460649      6.70012449730789     -2.39517891658709  c
    0.48696122171792      2.05100910849287      0.17652544877629  c
   -0.72898055124330      2.30421057459372     -4.90293444226801  o
   -0.33796508298687     -2.33695470009527     -4.51647829640405  o
    1.64658825608045     -4.04513072560960     -5.79337944260755  p
    0.21212690249703     -7.00384458513886     -6.80417348433794  c
    3.92701266278210     -4.96313730151148     -4.03707651681203  o
    3.00830449635166     -2.48011950828555     -8.55602014879378  c
   -0.53940663463956      0.26410134077821     -4.78333253278496  h
    5.12872749877129      3.22721422080827     -4.36937321775398  h
   -0.53535415345745      7.98145640411056     -0.94567132812295  h
   -1.37151668943741      7.69592277356794     -4.24332052555615  h
   -3.31215241684126      6.17493868673964     -1.87528412404377  h
    1.84136707907510      0.45462998159566     -0.03277469426654  h
    1.08545777998234      3.23264499713527      1.80638029326830  h
   -1.44277278222019      1.29549290928933      0.50639771793271  h
    1.64524004624052     -8.28306204067019     -7.64867153331022  h
   -0.61818349950627     -7.92671051944893     -5.11135136085800  h
   -1.31734812388139     -6.62250540706327     -8.19007165139068  h
    4.74783897643201     -3.51555526914561     -2.86989593334554  h
    7.32925927389696      3.78137496148765      0.16408371800997  h
    9.63778958680665      1.52196069890880      1.31002709213478  h
   10.45392906106020      3.73231663957784     -1.20127821951856  h
   11.68033238624386     -0.06938249883688     -5.12212556309420  h
   11.43954307656933     -2.42180210744161     -2.62240228405219  h
    9.62427476903658     -2.78131883536025     -5.48370394334207  h
    4.32233844941235     -3.76576995862579     -9.57085683855733  h
    1.48963658363886     -1.84060815239897     -9.85737754431318  h
    4.08183053645478     -0.80198377673472     -7.87746872987766  h
$user-defined bonds
$end

HO2P(CH3)2 tetramer
$symmetry c1
$dft
   functional b-p
   gridsize   5

$coord
    0.13844387414737     -0.76487509236939     -3.06026898271988  c
   -0.00158198856240      1.45866304113416     -0.42194117538009  p
   -0.48824349742196      4.17003829287863     -1.35080664268769  o
   -2.52665057790577      0.48437544987539      1.70853672679639  c
    2.50971220184225      1.02467084589481      1.22206633521786  o
    4.16661919889965      0.77214955458733      0.08105344552844  h
    0.14982585055735     -2.74777862342715     -2.37020570301207  h
   -1.48696778176382     -0.45821259082173     -4.35167997962493  h
   -2.24902150365022     -1.49455564239651      2.34873875960439  h
   -4.38390538860998      0.67604996526406      0.75014092541121  h
    1.93712605821384     -0.40762444641207     -4.08452364992798  h
   -2.49942956342666      1.75168021287404      3.38212015755223  h
    1.30811671801811      6.17770924420610     -2.06281584894988  h
    2.47181000098172      7.78184987165038     -2.30295267870134  o
    2.66674617076051      9.47115413025653      0.21837922134401  p
    4.08965514646362     11.95402329862635     -0.28934916772845  o
    6.64802452754860     12.06216060590148     -0.72841555113104  h
    8.68336451200810     12.10730860094099     -1.13709751636595  o
    9.76005053054040      9.68894811132629     -2.53658291364569  p
    9.60040826732885      7.21031525669340     -0.96758125117245  o
    9.73612233559182      4.94784172339234     -2.19369742349623  h
    9.94182543055595      3.15295503745227     -3.23495562901903  o
    8.97191112490189      0.63616807220767     -1.91518074315266  p
    6.09321717893304      0.25030891184362     -1.72017512778769  o
   -0.55923752984751     10.12487351947497      1.22761508386569  c
    4.22727315985767      7.56016673974579      2.62010328869081  c
    6.20795708230106      7.28552324500917      1.96084746186732  h
    4.23363232564683      8.55936753752908      4.46725488860844  h
    3.30504639004450      5.68129177271584      2.79888880100589  h
   -0.58204087057562     11.08093691148500      3.09621535779196  h
   -1.43748826481219     11.38758645911128     -0.20113455928110  h
   -1.63129393616093      8.32118188149540      1.30741558907034  h
    8.10472137402939      9.26339171861031     -5.53242902654204  c
   13.04175328278399     10.50797795809040     -3.18357459775353  c
    8.88019082659145      7.59687433046729     -6.54834406896770  h
    6.08473521904044      8.88969790470850     -5.07906338286358  h
    8.25226729912555     10.98130047549336     -6.72984214679436  h
   14.00870778880559     10.80174344270414     -1.34346255125466  h
   13.98216363452096      8.93243549365955     -4.20395162847132  h
   13.17086976962738     12.27105309624076     -4.31466540803455  h
   10.32255891327270     -1.85150322291924     -3.87835639646642  c
   10.44310004082681      0.47998901996666      1.21470838414031  c
   12.53213194135132      0.62335595827601      1.06496216473197  h
    9.74227124021789      2.10324069433942      2.34936881507242  h
    9.91569679984552     -1.30298779504407      2.18971955390306  h
    9.82821418596242     -3.73697077542216     -3.10065539757395  h
    9.49342247895638     -1.67366670971100     -5.79914144632505  h
   12.40695915133203     -1.65338970786366     -4.01782893166556  h
$user-defined bonds
$end

HS2P(CH3)2
$symmetry c1
$dft
   functional b-p
   gridsize   5

$coord
   -2.10655812701874      0.12236251638699     -2.16353901143503  c
   -0.27667528385765      1.67166872067048      0.36197182888390  p
   -1.84841196412063      0.71714415716111      3.32304752023167  c
    3.12917576303963     -0.64520351479890      0.28105384226340  s
    0.21215807486822      5.31725254935052     -0.00116549117850  s
    4.58919770819329      1.31340471664460      1.12724980590675  h
   -2.20405173644826     -1.95753184411755     -1.87646079728617  h
   -4.04445900397995      0.93250800190558     -2.17284113011461  h
   -2.01241762296330     -1.37285402031255      3.45248757153205  h
   -3.75197527746658      1.60514255956600      3.39442941053406  h
   -1.17798512078087      0.54552642962482     -3.99552968339615  h
   -0.70765625076472      1.43389358064684      4.93087932207097  h
$user-defined bonds
$end

HS2P(CH3)2 dimer
$symmetry c1
$dft
   functional b-p
   gridsize   5

$coord
   -2.41172534376474      0.84232434222608     -2.37423835608092  c
    0.62518140797887      0.95811987164604     -0.68774779909672  p
    2.99530545392690      3.45238620520653     -2.22078240087479  s
   -0.11491445731160      1.70563677324055      2.62456118717741  c
    1.65645017184448     -2.92733620498803     -0.71638773015634  s
    3.75124749951552     -2.50471472256041      0.88324434252084  h
   -3.73099202940231     -0.51073069779066     -1.45785318436713  h
   -3.23773977181576      2.77284471921476     -2.38187887885989  h
   -1.55325843243566      0.37456108119224      3.37810169768721  h
   -0.80184562675926      3.68777981080337      2.73806924286608  h
   -2.04671896400185      0.25777137749202     -4.35583137475501  h
    1.66698250774827      1.52050606435686      3.72355591152360  h
    6.56386618687816     -1.41384311188441      3.80499028360366  s
    9.06365029396142      0.34317029650172      1.60199190751925  p
    8.79790545882100     -0.16975601020402     -2.37633769876253  s
    6.41831493135801      1.03490367329607     -2.49045447439268  h
   12.31143162723219     -0.74733027487542      2.18949139236489  c
    9.07337029731369      3.78216413961307      2.10395156170374  c
    7.19653579281077      4.50949386569204      1.49913188430626  h
    9.34561040931239      4.16992537129835      4.15073302363637  h
   10.58525818592010      4.69175800038699      0.96577793049332  h
   12.74899731455503     -0.45417627202733      4.22222229878312  h
   12.40772367648909     -2.80048635987822      1.76877955817514  h
   13.68486201641635      0.29611886964730      0.99110612712464  h
$user-defined bonds
$end

HS2P(CH3)2 trimer
$symmetry c1
$dft
   functional b-p
   gridsize   5

$coord
   11.14438042537998     -1.67423645221796     -3.45445280956791  c
    8.54876381778262      0.36635238620728     -2.36477590814888  p
    7.35670291327011      1.97021755683272     -5.86374417293457  s
    9.99700753775916      2.99263248462938     -0.61094433584439  c
    6.04919962385431     -1.46658570550945     -0.23276290982125  s
    3.62910321976874      6.67433232363017     -2.74904805560420  s
    0.26540662957091      4.99651582761943     -2.45420412662626  p
   -2.19753857685733      7.36080545225136     -1.79145671618006  c
    0.08437745963291      2.65677594501251      0.09512508329410  c
   -1.16555293470166      3.15219551366657     -5.75391010644613  s
   -1.23894404628222     -3.43926656889392     -3.85495363241491  s
    1.27973729801216     -5.08479310202320     -6.10236983224827  p
   -0.01949820303778     -7.86798057864984     -7.73473944911498  c
    4.53941064123903     -6.72932522000427     -4.38244266772699  s
    2.47792112207739     -2.99276801252922     -8.60192044673710  c
   -0.89023053289468      0.64236498544558     -4.87088295220225  h
    5.66093816194372      3.69614577839628     -4.67830485877469  h
   -1.66487555964025      8.42412724836148     -0.06005793959818  h
   -2.28683877506640      8.70036644519111     -3.40403389688640  h
   -4.06203899699461      6.42851077510021     -1.54217675934120  h
    1.52957115988858      1.16624673258798     -0.24400038281225  h
    0.54846852267823      3.64241505875535      1.89169780247044  h
   -1.82966056202144      1.80090589484220      0.19516136218859  h
    1.43966365072970     -8.78478651915302     -8.93708127138794  h
   -0.70361379733607     -9.22261356999927     -6.28678898595664  h
   -1.64308962621230     -7.24991780934205     -8.91433896980662  h
    5.04125118593645     -4.61263340766542     -2.83213429812151  h
    8.47047827253305      4.35720681340379     -0.14169148361415  h
   10.82997698343440      2.24820033340481      1.16785632208418  h
   11.46034009428871      3.94333846084089     -1.77823167886189  h
   12.54640775596137     -0.57679440262232     -4.56826919629361  h
   12.05934791077984     -2.53671419555703     -1.77283068875550  h
   10.33065816038216     -3.20298857824543     -4.64059114473905  h
    3.76047175660877     -4.06292304788207     -9.87481592470408  h
    0.85817797591862     -2.20607467840679     -9.68425245289343  h
    3.54719395362549     -1.41735946371700     -7.71065108199502  h
$user-defined bonds
$end

HS2P(CH3)2 tetramer
$symmetry c1
$dft
   functional b-p
   gridsize   5

$coord
   -0.17225732222440     -1.85353569122604     -2.57132168977004  c
   -0.84370839327501      0.55081314470351     -0.14735153681612  p
   -2.13948651531987      3.75362897203141     -1.58171378585068  s
   -3.06482385612930     -0.91661533593257      2.09143613063260  c
    2.50727109977140      0.65109010218485      2.12802539180096  s
    4.04436259302897      1.42635896058855      0.08251774454831  h
    0.35377932073169     -3.67717787217785     -1.67289723672032  h
   -1.87316026211319     -2.08797547967432     -3.78157236014268  h
   -2.31916150457496     -2.74129327925492      2.81646738962712  h
   -4.89246674055428     -1.21799477828525      1.10232260533503  h
    1.42348177994851     -1.16180324640390     -3.74948311500680  h
   -3.37436429751196      0.41418176019499      3.68353288306660  h
    0.78098639321482      7.01619496984522     -2.76678599804093  h
    1.69919074875806      9.42354736160496     -3.30604554175476  s
    1.99286873408784     10.60888309712558      0.55883628976663  p
    3.48391514603993     14.03067375527436      0.82291656319536  s
    7.40048941202429     13.70636443018394     -0.86079346540483  h
    9.77232252350549     14.26744320367563     -1.95567245962433  s
   10.89821180711693     10.47589609264648     -2.57354648200044  p
   11.04411101017907      8.23933598419200      0.47115010523896  s
   12.06241650213878      4.91468140503070     -1.65395098666052  h
   12.90890962038337      2.74981971349421     -3.04767814013848  s
    9.55254650834337      0.63829607518101     -2.41142483471861  p
    6.28987435082295      2.21873743540910     -3.42222385079782  s
   -1.24908145811322     10.45537759291832      1.79526169223978  c
    3.74065816925366      8.11689257668576      2.21050306055087  c
    5.69737590707658      8.01802361926305      1.44562782577220  h
    3.83329114079546      8.64043721353100      4.24435885134256  h
    2.78070995110322      6.25938347610810      1.99030929558122  h
   -1.21402021175409     10.94704991923676      3.83821549515933  h
   -2.41408245946171     11.86180809878322      0.76474400946619  h
   -2.03505825656682      8.52383352918775      1.51886809147035  h
    8.90971857328742      9.20411990256112     -5.11172888563295  c
   14.03619048554128     10.98475714907282     -3.98594470695641  c
    9.54886669763594      7.25418286099580     -5.56641869289287  h
    6.91739502861278      9.11335129468219     -4.44701325487898  h
    9.03094419138464     10.44610505796786     -6.80090512528229  h
   15.30225300179906     11.79439869160186     -2.52274676397330  h
   14.79732989854556      9.12643880193745     -4.60130239376139  h
   13.91284209146306     12.28602733890883     -5.63040565342148  h
   10.27332879677150     -2.26344150154279     -4.18839063161918  c
    9.64964187655892     -0.26677655996130      0.94674786133412  c
   11.47468202824911     -1.20525228326982      1.38923742326262  h
    9.46518796939595      1.47427741371278      2.10355689012783  h
    8.03887990934427     -1.54723232676096      1.37600569508937  h
    8.73218292465844     -3.64954708228256     -3.85138695419875  h
   10.32797297417455     -1.79295339210052     -6.23194828792597  h
   12.11827326901434     -3.07201836641210     -3.59253303288824  h
$user-defined bonds
$end

************************************************************************
pseudopotentials used for Eu, Am, and Cm:
*
$ecp
*
eu ECP52MWB
*
  ncore =    52           lmax =     4
#        coefficient   r^n          exponent
g
           0.0000000    2           1.0000000
s-g
         125.9728040    2           4.7421000
          -5.2654720    2           2.3711000
p-g
          86.3959200    2           4.0592000
          -1.0424610    2           2.0296000
d-g
          40.1564950    2           2.8407000
          -0.0991150    2           1.4204000
f-g
         -68.4684260    2           5.8838000
*
****************************************************************************
*
$ecp
*
am ECP84MWB
*
  ncore =    84           lmax =     4
#        coefficient   r^n          exponent
g
           0.0000000    2           1.0000000
s-g
         101.5166270    2           4.0155630
         -12.3520680    2           2.5546320
p-g
          61.8570400    2           3.1565190
          -0.8388870    2           1.9393850
d-g
          27.6952840    2           2.0894640
           1.1394890    2           1.5560540
f-g
          -7.0055110    2           1.7993610
           5.6550250    2           0.9352370
*
****************************************************************************
$ecp
*
cm ECP85MWB
*
  ncore =    85           lmax =     4
#        coefficient   r^n          exponent
g
           0.0000000    2           1.0000000
s-g
         101.5129580    2           4.1957070
         -12.3500530    2           2.6651650
p-g
          61.8398420    2           3.2955540
          -0.8221920    2           2.0191610
d-g
          27.7120600    2           2.2035030
           1.1505790    2           1.6519080
f-g
          -6.8838190    2           1.9120030
           6.7302690    2           0.9789180
*
****************************************************************************
Two basis sets used, def-SV(P) and def2-TZVP
def-SV(P) basis sets:
*
c def-SV(P)
# c     (7s4p1d) / [3s2p1d]     {511/31/1}
*
   5  s
  1238.4016938      0.54568832082E-02
  186.29004992      0.40638409211E-01
  42.251176346      0.18025593888
  11.676557932      0.46315121755
  3.5930506482      0.44087173314
   1  s
 0.40245147363       1.0000000000
   1  s
 0.13090182668       1.0000000000
   3  p
  9.4680970621      0.38387871728E-01
  2.0103545142      0.21117025112
 0.54771004707      0.51328172114
   1  p
 0.15268613795       1.0000000000
   1  d
 0.80000000000       1.0000000000
*
p def-SV(P)
# p     (10s7p1d) / [4s3p1d]     {5311/511/1}
*
   5  s
  8002.4795106      0.57503489302E-02
  1203.6813590      0.43007628959E-01
  273.44227031      0.19363986252
  76.655541517      0.49651693399
  23.516927435      0.44983262479
   3  s
  39.791683439      0.95188129789E-01
  4.2770343323     -0.57649840368
  1.6940256888     -0.54239583865
   1  s
 0.27567674644       1.0000000000
   1  s
 0.10495590099       1.0000000000
   5  p
  219.50755823      0.92100565257E-02
  51.274155030      0.65409765745E-01
  15.921595892      0.24033730279
  5.5069913481      0.46318321788
  1.9537719426      0.37392563382
   1  p
 0.47803397932       1.0000000000
   1  p
 0.13657952621       1.0000000000
   1  d
 0.45000000000       1.0000000000
*
o def-SV(P)
# o     (7s4p1d) / [3s2p1d]     {511/31/1}
*
   5  s
  2266.1767785     -0.53431809926E-02
  340.87010191     -0.39890039230E-01
  77.363135167     -0.17853911985
  21.479644940     -0.46427684959
  6.6589433124     -0.44309745172
   1  s
 0.80975975668       1.0000000000
   1  s
 0.25530772234       1.0000000000
   3  p
  17.721504317      0.43394573193E-01
  3.8635505440      0.23094120765
  1.0480920883      0.51375311064
   1  p
 0.27641544411       1.0000000000
   1  d
  1.2000000000       1.0000000000
*
h def-SV(P)
# h     (4s) / [2s]     {31}
*
   3  s
  13.010701000      0.19682158000E-01
  1.9622572000      0.13796524000
 0.44453796000      0.47831935000
   1  s
 0.12194962000       1.0000000000
*
s def-SV(P)
# s     (10s7p1d) / [4s3p1d]     {5311/511/1}
*
   5  s
  9184.9303010     -0.22294387756E-02
  1381.5105503     -0.16683029937E-01
  313.87147580     -0.75262436116E-01
  88.053870623     -0.19376827038
  27.039914905     -0.17718020803
   3  s
  45.648731303     -0.10736062573
  4.9664522326      0.65066293018
  2.0116242047      0.59712155354
   1  s
 0.35661077013       1.0000000000
   1  s
 0.13507221477       1.0000000000
   5  p
  261.98233439     -0.92729929822E-02
  61.306894736     -0.66547669241E-01
  19.103729887     -0.24828595903
  6.6567720378     -0.48703847402
  2.3959635161     -0.39337850312
   1  p
 0.61776161679       1.0000000000
   1  p
 0.16993376871       1.0000000000
   1  d
 0.55000000000       1.0000000000
*
eu ECP52MWB-I
# eu    (7s6p5d) / [6s5p4d]     {211111/21111/2111}
*
   2  s
  4.2476552000      0.44551505000
  2.4986207000      -1.3096574000
   1  s
  1.4084360000       1.0000000000
   1  s
 0.45061341000       1.0000000000
   1  s
 0.15000000000       1.0000000000
   1  s
 0.39542462000E-01   1.0000000000
   1  s
 0.84920423000E-02   1.0000000000
   2  p
  5.1240683000      0.79167462000E-01
  3.0141578000     -0.27829824000
   1  p
 0.80844371000       1.0000000000
   1  p
 0.36013797000       1.0000000000
   1  p
 0.15000000000       1.0000000000
   1  p
 0.49195921000E-01   1.0000000000
   2  d
  1.9803677000     -0.73666599000E-01
  1.0794441000      0.16983329000
   1  d
 0.41140955000       1.0000000000
   1  d
 0.15000000000       1.0000000000
   1  d
 0.52370958000E-01   1.0000000000
*
am ECP84MWB-AVDZ
# am    (7s6p5d) / [4s3p3d]     {3211/321/311}
*
   3  s
  6.8450934000     -0.11019700000
  4.5633956000      0.75968585000
  3.0422637000      -1.1548214300
   2  s
 0.59867363000      0.93123231000
 0.26582738000      0.37779838000
   1  s
 0.76665451000E-01   1.0000000000
   1  s
 0.29699087000E-01   1.0000000000
   3  p
  3.9176441000      0.11558105000
  2.6117622000     -0.31199684000
 0.71932354000      0.45344681000
   2  p
 0.35423516000      0.52600848000
 0.16744654000      0.17639514000
   1  p
 0.68978018000E-01   1.0000000000
   3  d
  1.5045808000     -0.80018630000E-01
  1.0030538000      0.11896504000
 0.40978448000      0.37111788000
   1  d
 0.15000000000       1.0000000000
   1  d
 0.50279843000E-01   1.0000000000
*
cm ECP85MWB-AVDZ
# cm    (7s6p5d) / [4s3p3d]     {3211/321/311}
*
   3  s
  7.1445540000     -0.93606140000E-01
  4.7630360000      0.70366803000
  3.1753573000      -1.1045080300
   2  s
 0.62573715000      0.92005780000
 0.27649720000      0.38225874000
   1  s
 0.79185956000E-01   1.0000000000
   1  s
 0.30521558000E-01   1.0000000000
   3  p
  4.1307203000      0.10963450000
  2.7538131000     -0.29723535000
 0.74399257000      0.45613366000
   2  p
 0.36355129000      0.52188694000
 0.17119558000      0.17390993000
   1  p
 0.70358657000E-01   1.0000000000
   3  d
  1.5562171000     -0.80788340000E-01
  1.0374780000      0.13214346000
 0.41066219000      0.37492887000
   1  d
 0.15000000000       1.0000000000
   1  d
 0.50210579000E-01   1.0000000000
*
*******************************************
def2-TZVP basis sets
$basis
*
c def2-TZVP
# c     (11s6p2d1f) / [5s3p2d1f]     {62111/411/11/1}
*
   6  s
  13575.349682      0.22245814352E-03
  2035.2333680      0.17232738252E-02
  463.22562359      0.89255715314E-02
  131.20019598      0.35727984502E-01
  42.853015891      0.11076259931
  15.584185766      0.24295627626
   2  s
  6.2067138508      0.41440263448
  2.5764896527      0.23744968655
   1  s
 0.57696339419       1.0000000000
   1  s
 0.22972831358       1.0000000000
   1  s
 0.95164440028E-01   1.0000000000
   4  p
  34.697232244      0.53333657805E-02
  7.9582622826      0.35864109092E-01
  2.3780826883      0.14215873329
 0.81433208183      0.34270471845
   1  p
 0.28887547253      0.46445822433
   1  p
 0.10056823671      0.24955789874
   1  d
  1.0970000000       1.0000000000
   1  d
 0.31800000000       1.0000000000
   1  f
 0.76100000000       1.0000000000
*
h def2-TZVP
# h     (5s1p) / [3s1p]     {311/1}
*
   3  s
  34.061341000      0.60251978000E-02
  5.1235746000      0.45021094000E-01
  1.1646626000      0.20189726000
   1  s
 0.32723041000       1.0000000000
   1  s
 0.10307241000       1.0000000000
   1  p
 0.80000000000       1.0000000000
*
o def2-TZVP
# o     (11s6p2d1f) / [5s3p2d1f]     {62111/411/11/1}
*
   6  s
  27032.382631      0.21726302465E-03
  4052.3871392      0.16838662199E-02
  922.32722710      0.87395616265E-02
  261.24070989      0.35239968808E-01
  85.354641351      0.11153519115
  31.035035245      0.25588953961
   2  s
  12.260860728      0.39768730901
  4.9987076005      0.24627849430
   1  s
  1.1703108158       1.0000000000
   1  s
 0.46474740994       1.0000000000
   1  s
 0.18504536357       1.0000000000
   4  p
  63.274954801      0.60685103418E-02
  14.627049379      0.41912575824E-01
  4.4501223456      0.16153841088
  1.5275799647      0.35706951311
   1  p
 0.52935117943      0.44794207502
   1  p
 0.17478421270      0.24446069663
   1  d
  2.3140000000       1.0000000000
   1  d
 0.64500000000       1.0000000000
   1  f
  1.4280000000       1.0000000000
*
s def2-TZVP
# s     (14s9p3d1f) / [5s5p2d1f]     {73211/51111/21/1}
*
   7  s
  60700.928104      0.54695944225E-03
  9102.6106854      0.42297224557E-02
  2071.4166009      0.21747824159E-01
  586.02476821      0.85100053589E-01
  190.55395021      0.24799128459
  67.630384260      0.46703640406
  25.127306905      0.36434587550
   3  s
  112.57463010      0.21670040240E-01
  34.795554217      0.93602301760E-01
  6.5115556215     -0.26068001422
   2  s
  3.2399032261       1.2842089435
  1.5477160881      0.66036416584
   1  s
 0.40541030112       1.0000000000
   1  s
 0.14550651059       1.0000000000
   5  p
  564.36716027      0.24796796317E-02
  133.42624379      0.19677930250E-01
  42.468271189      0.89980008258E-01
  15.616527580      0.25705880575
  6.1093988469      0.43515167292
   1  p
  2.4404160198      0.34883240595
   1  p
 0.83882201296       1.0000000000
   1  p
 0.31288746900       1.0000000000
   1  p
 0.10770109004       1.0000000000
   2  d
  3.7560000000      0.20000000000
 0.81200000000       1.0000000000
   1  d
 0.27300000000       1.0000000000
   1  f
 0.55700000000       1.0000000000
*
p def2-TZVP
# p     (14s9p3d1f) / [5s5p2d1f]     {73211/51111/21/1}
*
   7  s
  52426.999233      0.55207164100E-03
  7863.2660552      0.42678595308E-02
  1789.5227333      0.21931529186E-01
  506.27300165      0.85667168373E-01
  164.60698546      0.24840686605
  58.391918722      0.46336753971
  21.643663201      0.35350558156
   3  s
  99.013837620      0.21895679958E-01
  30.550439817      0.95650470295E-01
  5.4537087661     -0.29454270186
   2  s
  2.6503362563       1.3294381200
  1.2726688867      0.66109396473
   1  s
 0.31645005203       1.0000000000
   1  s
 0.11417466938       1.0000000000
   5  p
  472.27219248      0.25710623052E-02
  111.58882756      0.20250297999E-01
  35.445936418      0.91580716787E-01
  12.990776875      0.25749454014
  5.0486221658      0.42862899758
   1  p
  1.9934049566      0.34359817849
   1  p
 0.66527284430       1.0000000000
   1  p
 0.25516832128       1.0000000000
   1  p
 0.90357762251E-01   1.0000000000
   2  d
  3.1200000000      0.20000000000
 0.64800000000       1.0000000000
   1  d
 0.21800000000       1.0000000000
   1  f
 0.45200000000       1.0000000000
*
eu ECP52MWB-II
# eu    (8s7p6d3f2g) / [6s5p5d3f2g]     {311111/31111/21111/111/11}
*
   3  s
  8.9487033000     -0.74566630000E-01
  5.2639431000      0.50622637000
  2.9934358000     -0.94375813000
   1  s
 0.62582754000       1.0000000000
   1  s
 0.30519733000       1.0000000000
   1  s
 0.15000000000       1.0000000000
   1  s
 0.37282832000E-01   1.0000000000
   1  s
 0.78677517000E-02   1.0000000000
   3  p
  9.1940272000     -0.89233964000E-02
  5.4082513000      0.10291373000
  3.1813243000     -0.28313459000
   1  p
 0.77403528000       1.0000000000
   1  p
 0.34845069000       1.0000000000
   1  p
 0.15000000000       1.0000000000
   1  p
 0.58978293000E-01   1.0000000000
   2  d
  6.4033204000      0.32489411000E-02
  2.4423135000     -0.47794961000E-01
   1  d
 0.95685579000       1.0000000000
   1  d
 0.40446129000       1.0000000000
   1  d
 0.15000000000       1.0000000000
   1  d
 0.52505263000E-01   1.0000000000
   1  f
  1.4387110900       1.0000000000
   1  f
 0.58229263000       1.0000000000
   1  f
 0.19008474000       1.0000000000
   1  g
  1.3335716300       1.0000000000
   1  g
 0.58591995000       1.0000000000
*
am ECP84MWB-AVTZ
# am    (7s6p5d2f) / [5s4p4d2f]     {31111/3111/2111/11}
*
   3  s
  6.8450934000     -0.11012402000
  4.5633956000      0.75974891000
  3.0422637000      -1.1547076700
   1  s
 0.59867363000       1.0000000000
   1  s
 0.26582738000       1.0000000000
   1  s
 0.76665451000E-01   1.0000000000
   1  s
 0.29699087000E-01   1.0000000000
   3  p
  3.9176441000      0.11561192000
  2.6117622000     -0.31195607000
 0.71932354000      0.45350904000
   1  p
 0.35423516000       1.0000000000
   1  p
 0.16744654000       1.0000000000
   1  p
 0.68978018000E-01   1.0000000000
   2  d
  1.5045808000     -0.80015660000E-01
  1.0030538000      0.11899072000
   1  d
 0.40978448000       1.0000000000
   1  d
 0.15000000000       1.0000000000
   1  d
 0.50279843000E-01   1.0000000000
   1  f
 0.93292126000       1.0000000000
   1  f
 0.30013675000       1.0000000000
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cm ECP85MWB-AVTZ
# cm    (7s6p5d2f) / [5s4p4d2f]     {31111/3111/2111/11}
*
   3  s
  7.1445540000     -0.93526880000E-01
  4.7630360000      0.70372142000
  3.1753573000      -1.1044108500
   1  s
 0.62573715000       1.0000000000
   1  s
 0.27649720000       1.0000000000
   1  s
 0.79185956000E-01   1.0000000000
   1  s
 0.30521558000E-01   1.0000000000
   3  p
  4.1307203000      0.10966677000
  2.7538131000     -0.29719958000
 0.74399257000      0.45618779000
   1  p
 0.36355129000       1.0000000000
   1  p
 0.17119558000       1.0000000000
   1  p
 0.70358657000E-01   1.0000000000
   2  d
  1.5562171000     -0.80779710000E-01
  1.0374780000      0.13216111000
   1  d
 0.41066219000       1.0000000000
   1  d
 0.15000000000       1.0000000000
   1  d
 0.50210579000E-01   1.0000000000
   1  f
 0.94834375000       1.0000000000
   1  f
 0.30551974000       1.0000000000
*