
The constrained minima of the MRi3+ complexes (i = 1~8) with the M-N-C angle constrained to approximate the M3+ location observed in the complex M(PhRi)3+ calculated by using the PBE0/ZORA/DKH/6-311G(d)-RECP methods and the CPCM solvation model in aqueous phase

Cartesian coordinates
                X           Y           Z
AmR1 3+ (PBE0/ZORA, CPCM) 
C   -3.59317109053145      -0.65243220524473      0.01646684744366
  N   -1.48403740747615     -0.00696034198305     -0.06247312863906
  C   -2.24641033528238      1.11150572297188     -0.02596798097495
  C   -3.58481207263012      0.76699084982897      0.01654502986641
  H   -4.41872163982981     -1.35875093732072      0.03779378833608
  H   -1.99758438231406     -2.01507108325887     -0.04692987280630
  H   -1.78888375798354      2.09752384882039     -0.04403917337942
  H   -4.44655238206647      1.42468822821407      0.03688753886941
  N   -2.33713247495571     -1.05504984899748     -0.02209287971909
  Am  0.84987054306972      -0.01388623303048      0.09381283100324

AmR2,3 3+ (PBE0/ZORA, CPCM) 
C   3.90700501329906      0.75843069530366      0.06332286951709
  C   3.76398529036766     -0.64515647561840     -0.08254050621127
  H   4.79614514405424      1.37908162767024      0.12579491957752
  H   2.39183775827272      2.22300333604187      0.23670541894254
  H   4.55592026563123     -1.38626664844743     -0.15491149965493
  N   2.65408102075230      1.24297149509693      0.13397567435533
  C   1.78967420465190      0.22105188468949      0.03274819651278
  H   0.70838236399690      0.33949031120012      0.04239041516474
  N   2.45705158185407     -0.94758762013281     -0.09577913370853
  Am  1.50084825711988     -3.20568744580368     -0.47126174449527

AmR4 3+ (PBE0/ZORA, CPCM) 
C   3.94082638594658      0.40560497019354     -0.65758629004182
  N   2.20013518445051      0.75985313150840      0.65911170845092
  C   3.54487222814445     -0.80496426186625     -0.14098142878190
  H   4.73568532141004      0.68539454131359     -1.33964624769643
  H   3.05319292045398      2.30901285897517     -0.28082868411327
  H   3.94118369029366     -1.80595849088891     -0.28298861567502
  N   3.07712154680431      1.30031987396441     -0.12543261978241
  N   2.47738666733810     -0.50887706721606      0.65880287695786
  Am  1.16395340515835     -2.04474931598388      1.69241023068205


AmR5 3+ (PBE0/ZORA, CPCM) 
  C   4.03725471632764      0.80437103827217     -0.01094189706640
  C   3.83887043263716     -0.57083847750175     -0.01908690940001
  H   4.96219030310669      1.36807506895320     -0.05616794330244
  H   4.54351273328927     -1.39769073876806     -0.07212835514721
  N   2.50710732308181     -0.76354693039828      0.05262568041904
  Am  1.45580311558214     -2.79167846656003     -0.04103517478215
  N   1.97140744878683      0.45764494694646      0.10084959220820
  H   0.96661379676865      0.62391016818406      0.17129622606832
  N   2.84228116041980      1.39946134087223      0.06589021100265


AmR6 3+ (PBE0/ZORA, CPCM) 
  C   3.47139605151698      0.85449800784518     -0.13451711406874
  H   4.24697109801819      1.54812887497043     -0.45172095172070
  N   2.18167172369846     -0.92541147856962      0.00666077239596
  Am  4.24953104364358     -1.30417081334779     -2.40353629559214
  C   1.81184149613454     -0.06898573371527      0.91618097272392
  H   1.00267359539723     -0.20312680087369      1.62696784529646
  N   2.59747094610509      1.04465137430826      0.85016317613779
  H   2.53195402610229      1.86899846351766      1.44549710787480
  N   3.20386700938365     -0.35183836413515     -0.63680901304735

AmR7,8 3+ (PBE0/ZORA, CPCM) 
N   2.45092742136390     -0.78597580259769     -0.08576045498904
  Am  1.41821284716703     -2.75719779795724     -0.56194667230387
  C   1.90933347325795      0.37359535675974      0.33639930472544
  H   0.86640136682125      0.56372918742583      0.57793617211827
  N   2.88118498944274      1.25454997457328      0.40074471143091
  H   2.80283251202967      2.23135359968770      0.68018810585878
  C   3.79541719727051     -0.50505974542936     -0.25051717978600
  N   4.06227891410936      0.73288309388167      0.04165195874826
  H   4.53488614853758     -1.22998899634392     -0.58074358580275

EuR1 3+ (PBE0/ZORA, CPCM)
C   -3.62847629145701     -0.67903048134465     -0.00157530329333
  N   -1.50649078035948      0.01879700553171      0.00171094870051
  C   -2.22919793753539      1.10704822719297     -0.00011363473861
  C   -3.61995717105975      0.76718474985933     -0.00241788495623
  H   -4.45935312836994     -1.38130928359064     -0.00277727709551
  H   -2.01758221260624     -2.00247569961470      0.00181694775997
  H   -1.78456769458923      2.09963333180065      0.00012088823221
  H   -4.48348177317834      1.42718449662674     -0.00439284075851
  N   -2.38462349332201     -1.04879344455178      0.00085477687256
  Eu  1.06629548247740     -0.00968090190966      0.00677637927694

EuR2,3 3+ (PBE0/ZORA, CPCM)
C   3.90718875124501      0.78727242028326      0.07662295586835
  C   3.75546343146484     -0.64567403934208     -0.08232904872979
  H   4.80319341347548      1.40091403400125      0.13992449134737
  H   2.39960539775054      2.24137345780459      0.24412474381099
  H   4.55569048138087     -1.37846136406713     -0.16898807389434
  N   2.66967584441732      1.26207899949356      0.13532614067576
  C   1.80022854583374      0.22239557973804      0.02323049381981
  H   0.71892658183348      0.34731900059693      0.04024764534575
  N   2.45895017518433     -0.94224118611814     -0.11123670729946
  Eu  1.45600827741435     -3.31564574239028     -0.46647803094445




EuR4 3+ (PBE0/ZORA, CPCM)
C   3.95897095091202      0.46464795464079     -0.68743679528921
  N   2.22401396217802      0.76933522694202      0.63304433981839
  C   3.52608125184958     -0.79024879844482     -0.12607127811827
  H   4.76374332378073      0.71170883753470     -1.37711992862237
  H   3.09318235364826      2.35452124803302     -0.30952601285800
  H   3.94161160695484     -1.78495386863619     -0.27540953987964
  N   3.12719434012220      1.34208262283526     -0.15943979030058
  N   2.48693197516075     -0.51107809675584      0.66433760391976
  Eu  1.01262758539358     -2.26037888614895      1.82048233132991

EuR5 3+ (PBE0/ZORA, CPCM)
C   4.05373232835110      0.86224581219440     -0.02563052225869
  C   3.82438143999236     -0.57130441480317      0.00489942626540
  H   4.98657650207489      1.41630198438129     -0.09759879186389
  H   4.54493796609702     -1.38569010473891     -0.03715466968130
  N   2.53333388673730     -0.75607855720358      0.09284085481386
  Eu  1.32212299365645     -3.05297684716317     -0.10060402361319
  N   2.01412122459697      0.50085489471072      0.11582117722206
  H   0.99961089747706      0.65532426365931      0.18698020291979
  N   2.84622379101685      1.46103091896310      0.05174777619598

EuR6 3+ (PBE0/ZORA, CPCM)
C   3.44912438793128      0.86376216778257     -0.10652120168374
  H   4.22488510002869      1.55694505919221     -0.42954832142333
  N   2.18845988849373     -0.91517126143023     -0.00346637512832
  Eu  4.36182608413090     -1.41185610727431     -2.57905580075777
  C   1.80191751849597     -0.03067559819291      0.94999730856293
  H   0.99169752717065     -0.18401843454477      1.66007047262359
  N   2.58174002585800      1.06538509673782      0.88333397685208
  H   2.51808251846077      1.89244790913924      1.48180410757784
  N   3.17964393943001     -0.37407530140963     -0.63772766662328

EuR7,8 3+ (PBE0/ZORA, CPCM)
  N   2.46437195571219     -0.76647666775870     -0.11237187455551
  Eu  1.31818624779041     -3.01664585804470     -0.57319554026785
  C   1.92888236370098      0.38093950010104      0.31586858011634
  H   0.88538690529071      0.58708406372382      0.55077287606972
  N   2.93170229694954      1.30311423965250      0.41872122071466
  H   2.83984386458765      2.27791165906889      0.72329186439581
  C   3.76151414741234     -0.49782047920910     -0.25635194250220
  N   4.06548809894514      0.80829726453213      0.07736702348155
  H   4.52609898961102     -1.19851485206587     -0.58614984745253
AmR1 3+ (PBE0/DKH, CPCM)
C   -3.58900409370430     -0.64802986600577      0.02005738705349
  N   -1.47921233349917     -0.00939317244844     -0.07374801724114
  C   -2.24625040914606      1.11143520965051     -0.02752642379880
  C   -3.58192225306530      0.76457647306811      0.01971547889954
  H   -4.41349247942303     -1.35538849019172      0.04029019497944
  H   -1.99473776000154     -2.01586694164266     -0.05143636272951
  H   -1.78955688095655      2.09816011752649     -0.04749920278402
  H   -4.44234756834624      1.42368345541538      0.03928963268573
  N   -2.33071550009076     -1.05496914871283     -0.02204118127297
  Am  0.81980427823296     -0.01564963665908      0.10290149420824

AmR2,3 3+ (PBE0/DKH, CPCM)
  C   3.90713045653896      0.74738906868988      0.05639019424160
  C   3.76853613179780     -0.64350312831470     -0.08868950489742
  H   4.79463615970611      1.36869417269913      0.12485717161639
  H   2.38780284864063      2.21378772396742      0.23888861154419
  H   4.55769319946828     -1.38809194875346     -0.15149972248837
  N   2.64828967179564      1.23388277627495      0.13619536809440
  C   1.78439938937826      0.21799809202169      0.03487338617545
  H   0.70336909882721      0.33719902706318      0.03661171640783
  N   2.45377795720830     -0.94987357037791     -0.09349342450910
  Am  1.51929598663878     -3.15815105327018     -0.46368918618498

AmR4 3+ (PBE0/DKH, CPCM)
C   3.94053785372285      0.40473134902036     -0.65721807102316
  N   2.19839856834022      0.75990193637814      0.65836682200641
  C   3.54361842487956     -0.80619991937891     -0.14173051892900
  H   4.73678672563653      0.68562983839448     -1.33724109625270
  H   3.05295171358290      2.30859860072068     -0.27948700352262
  H   3.94113396453114     -1.80687975296759     -0.28405360059118
  N   3.07654388116253      1.29957121602687     -0.12540882627049
  N   2.47523184418486     -0.50978186072551      0.65775541191196
  Am  1.16915437395940     -2.03993516746852      1.69187781267077


AmR5 3+ (PBE0/DKH, CPCM)
  C   4.03753333894363      0.80410455497513     -0.00648662722247
  C   3.83806219012479     -0.57128831429952     -0.02455837914210
  H   4.96241530095912      1.36857349063181     -0.04598670447630
  H   4.54191193780966     -1.39874694564600     -0.08230420629052
  N   2.50584338029583     -0.76392031049895      0.04210502789515
  Am  1.45867127906880     -2.79012244617011     -0.02499508479241
  N   1.97146820069168      0.45761571659023      0.09703626122205
  H   0.96638973100295      0.62378687308547      0.16535034798537
  N   2.84274567110354      1.39970533133193      0.07114079482124


AmR6 3+ (PBE0/DKH, CPCM)
  C   3.47510740019745      0.85189085643399     -0.13199660661203
  H   4.25100726325080      1.54591160085164     -0.44838164540084
  N   2.18628339104045     -0.93107174324036      0.01185867207360
  Am  4.23681220465067     -1.29405131247377     -2.40590030883341
  C   1.81280832263653     -0.07001225485871      0.91540555225958
  H   1.00054363866135     -0.20134001191250      1.62332946662265
  N   2.59685567021379      1.04518857650226      0.84794632859808
  H   2.52614181204441      1.87303386512306      1.43808595947847
  N   3.21181728730456     -0.35680604642562     -0.63146091818607


AmR7,8 3+ (PBE0/DKH, CPCM)
  N   2.44917589242301     -0.78619832848955     -0.08973447327742
  Am  1.42250936847391     -2.75672350257978     -0.55659166721919
  C   1.90862089364629      0.37387195180682      0.33436493372379
  H   0.86568896619636      0.56574279723554      0.57514827746475
  N   2.88166306514177      1.25379589620096      0.40174532442466
  H   2.80346826935160      2.23009690705210      0.68372231124012
  C   3.79417655324396     -0.50483485279398     -0.25153253925310
  N   4.06314794732395      0.73226354922229      0.04373010013604
  H   4.53302391419914     -1.23012554765439     -0.58289990723965

EuR1 3+ (PBE0/DKH, CPCM)
  C   -3.62626039695111     -0.67855145961887     -0.00140075759527
  N   -1.50559154062386      0.01870852004106      0.00200291517124
  C   -2.22838017483626      1.10797945451371      0.00011203471804
  C   -3.61796398340414      0.76730961993539     -0.00214080589425
  H   -4.45583817633871     -1.38215156230733     -0.00265748692943
  H   -2.01434686223587     -2.00251213242192      0.00200898551003
  H   -1.78153372552834      2.09978757496160      0.00032535003472
  H   -4.48123547337421      1.42722420360294     -0.00410917789646
  N   -2.38182557047151     -1.04873645025628      0.00106184394788
  Eu  1.04554090376404     -0.01049976845031      0.00480009893351




EuR2,3 3+ (PBE0/DKH, CPCM)
  C   3.90767875192985      0.78745504421209      0.07824674312513
  C   3.75556918968282     -0.64501670851972     -0.08628548927390
  H   4.80384752676041      1.40067146372535      0.14519384084812
  H   2.39984669392982      2.24161363635174      0.24890861782976
  H   4.55527482340521     -1.37826201110491     -0.17537259005528
  N   2.66976218617421      1.26234291044230      0.13692753888647
  C   1.80005260004258      0.22336008625265      0.01961560354990
  H   0.71856532512936      0.34828631107013      0.03455950753614
  N   2.45890101666216     -0.94128674084800     -0.11789023101469
  Eu  1.45543278628359     -3.31983283158163     -0.45345893143166

EuR4 3+ (PBE0/DKH, CPCM)
C   3.96052166923364      0.46569606876066     -0.68593752301678
  N   2.22774721530379      0.77137975829145      0.63813560797169
  C   3.52796952989833     -0.78944570320081     -0.12341802333616
  H   4.76441370656952      0.71160964658353     -1.37724683800048
  H   3.08930009308407      2.35478892589184     -0.31552228813472
  H   3.93894148809944     -1.78530444474534     -0.27836566351231
  N   3.12297292850976      1.34217990623269     -0.16494744068344
  N   2.48603733874181     -0.51134883279608      0.66307794324172
  Eu  1.01645338055962     -2.26391908501794      1.82708515547048

EuR5 3+ (PBE0/DKH, CPCM)
C   4.05619286193817      0.86210228479250     -0.00125697610888
  C   3.82092991905050     -0.57096703341232     -0.03032041450741
  H   4.99251042824361      1.41420518004248     -0.03320671366837
  H   4.53967250900641     -1.38566404993921     -0.09530896625250
  N   2.52761625067577     -0.75282665786644      0.03135944757099
  Eu  1.32549278559512     -3.06364899102331     -0.00792559638276
  N   2.01345082301679      0.50408189746089      0.09414267378302
  H   0.99829178544482      0.65935634917239      0.15541027639657
  N   2.85088366702882      1.46306897077303      0.07840769916934


EuR6 3+ (PBE0/DKH, CPCM)
C   3.47149627445978      0.84075117824697     -0.14133807900797
  H   4.24585120574970      1.54058180313039     -0.45011989414597
  N   2.16984570220391     -0.93984840149046      0.04152245661423
  Eu  4.28068471502059     -1.29625146272157     -2.45655120320639
  C   1.79737126166254     -0.06405252092401      0.92617229893933
  H   0.98749276319053     -0.18329266506623      1.64012302432878
  N   2.58570465536714      1.04824365257017      0.84744808154113
  H   2.53356784068925      1.87296466948000      1.44915245101839
  N   3.22536257165655     -0.35635272322526     -0.63752263608152


EuR7,8 3+ (PBE0/DKH, CPCM)
N   2.46421567984451     -0.76670994287868     -0.11224402862674
  Eu  1.31826047854429     -3.01514422867699     -0.57349855220273
  C   1.92883718695779      0.38148449246495      0.31610192582849
  H   0.88506431082784      0.58731408333433      0.55055315624944
  N   2.93162380889641      1.30287543467212      0.41881061009446
  H   2.84000627386675      2.27787308837027      0.72335787804706
  C   3.76150394706992     -0.49813696406604     -0.25651456436947
  N   4.06592774008732      0.80764637276952      0.07725141445822
  H   4.52603544390515     -1.19931346598949     -0.58586547947874

AmR1 3+ (PBE0/6-311G*-RECP, CPCM)
C                 -3.61591100   -0.63360000    0.00000200
 N                 -1.49073900   -0.01058200   -0.00000200
 C                 -2.24653400    1.09067100    0.00000000
 C                 -3.60008300    0.74912300    0.00000000
 H                 -4.42730700   -1.34474300    0.00000300
 H                 -1.99461600   -1.98846500   -0.00000200
 H                 -1.78311900    2.06670000    0.00000000
 H                 -4.45142000    1.41050600    0.00000000
 N                 -2.34097800   -1.04235900   -0.00000100
 Am                 1.01319600   -0.00011100    0.00000000

AmR2,3 3+ (PBE0/6-311G*-RECP, CPCM)
C                 -3.57248800    0.71763000    0.00000100
 C                 -2.26924100    1.11295000   -0.00000100
 H                 -4.49575000    1.27262200    0.00000300
 H                 -4.34817300   -1.26263000    0.00000300
 H                 -1.85990700    2.11101500   -0.00000200
 N                 -3.54511900   -0.65342000    0.00000100
 C                 -2.26992700   -1.05587600   -0.00000100
 H                 -1.96505800   -2.09048900   -0.00000200
 N                 -1.46504300   -0.00552500   -0.00000200
 Am                 1.01484200   -0.00069600    0.00000000

AmR4 3+ (PBE0/6-311G*-RECP, CPCM)
C                  3.59919000    0.67373100    0.00000200
 N                  2.25106800   -1.08504700   -0.00000200
 C                  2.29749700    1.10110500   -0.00000200
 H                  4.54564900    1.18736100    0.00000500
 H                  4.24386700   -1.35036800    0.00000300
 H                  1.88764500    2.09791500   -0.00000300
 N                  3.49797000   -0.66978000    0.00000100
 N                  1.51889300   -0.00918200   -0.00000200
 Am                -1.02034500   -0.00248300    0.00000000

AmR5 3+ (PBE0/6-311G*-RECP, CPCM)
C                 -3.64901900    0.64914600   -0.00001900
 C                 -2.32475700    1.08432000    0.00001800
 H                 -4.56666700    1.21500900   -0.00003300
 H                 -1.90391900    2.07734000    0.00003400
 N                 -1.55091800   -0.00179600   -0.00000500
 Am                 1.02785800    0.00185100    0.00000000
 N                 -2.39738000   -1.01407500    0.00000300
 H                 -2.08975600   -1.97489500    0.00000800
 N                 -3.65791600   -0.68328000    0.00000800


AmR6 3+ (PBE0/6-311G*-RECP, CPCM)
C                  2.27381200    1.04359000   -0.00005600
 H                  1.95594300    2.07406200   -0.00005100
 N                  2.27549700   -1.14009400   -0.00002800
 Am                -1.01820200   -0.00180800    0.00000600
 C                  3.50988400   -0.72418100    0.00002000
 H                  4.38581500   -1.35295600    0.00010100
 N                  3.55262200    0.63374600    0.00005900
 H                  4.37655700    1.21584800    0.00015000
 N                  1.50169000   -0.01960500   -0.00010800

AmR7,8 3+ (PBE0/6-311G*-RECP, CPCM)
N                  1.50583000   -0.02153800   -0.00001200
 Am                -1.02416900   -0.00263600    0.00000100
 C                  2.34572900   -1.04838400   -0.00000700
 H                  2.08761000   -2.09566600   -0.00001100
 N                  3.58409000   -0.57473400    0.00000700
 H                  4.44797200   -1.09508300    0.00001800
 C                  2.32127500    1.07134700   -0.00000500
 N                  3.59552900    0.76982600    0.00000600
 H                  1.96027500    2.08854200   -0.00000900


EuR1 3+ (PBE0/6-311G*-RECP, CPCM)
C                 -3.36193800   -0.64655900   -0.00009400
 N                 -1.23285500    0.00051800   -0.00000100
 C                 -1.97477900    1.09345100   -0.00009500
 C                 -3.34129300    0.76216400    0.00012000
 H                 -4.18392400   -1.34543400   -0.00014600
 H                 -1.75275400   -1.98974000    0.00007800
 H                 -1.51391900    2.06995400   -0.00014600
 H                 -4.19159000    1.42498200    0.00020500
 N                 -2.10268900   -1.04289600    0.00004400
 Eu                 1.38189000   -0.00186400    0.00000200

EuR2,3 3+ (PBE0/6-311G*-RECP, CPCM)
C                 -3.30357900    0.71037600    0.00451900
 C                 -1.96222100    1.10119200    0.00186200
 H                 -4.21594500    1.28428400   -0.00245200
 H                 -4.09343400   -1.24733300    0.00207600
 H                 -1.56242300    2.10340800   -0.00983200
 N                 -3.28526400   -0.64147500   -0.00104500
 C                 -2.00114600   -1.04770800   -0.00108500
 H                 -1.70496000   -2.08520700    0.00792000
 N                 -1.17867600    0.00243100   -0.00566500
 Eu                 1.37184200   -0.00261900    0.00027800

EuR4 3+ (PBE0/6-311G*-RECP, CPCM)
C                  3.25180700    0.67264200   -0.00000300
 N                  1.90652700   -1.08456100    0.00000300
 C                  1.93910300    1.10017200    0.00000300
 H                  4.19459200    1.19359900   -0.00000800
 H                  3.90055400   -1.34779600   -0.00000600
 H                  1.53238600    2.09842700    0.00000200
 N                  3.15262800   -0.66792300   -0.00000300
 N                  1.16746500   -0.00540900    0.00000600
 Eu                -1.33903700   -0.00437900   -0.00000100

EuR5 3+ (PBE0/6-311G*-RECP, CPCM)
C                 -3.25618500    0.64743400    0.00000300
 C                 -1.93577600    1.08836200   -0.00000300
 H                 -4.17503400    1.21081800    0.00000800
 H                 -1.51717500    2.08228400   -0.00000400
 N                 -1.16247100    0.00129200   -0.00000700
 Eu                 1.32567800    0.00296500    0.00000100
 N                 -2.00333000   -1.01839100   -0.00000200
 H                 -1.69344800   -1.97905300   -0.00000200
 N                 -3.25995600   -0.68513400    0.00000300

EuR6 3+ (PBE0/6-311G*-RECP, CPCM)
C                  1.90215600    1.05017500    0.00012700
 H                  1.58692200    2.08120600    0.00011600
 N                  1.88152200   -1.13088900    0.00009700
 Eu                -1.31786000   -0.00265900   -0.00002900
 C                  3.12282900   -0.73221600   -0.00011700
 H                  3.99156100   -1.37012100   -0.00031600
 N                  3.17349100    0.62541300   -0.00013500
 H                  4.00239100    1.20194300   -0.00049300
 N                  1.12990600   -0.01642100    0.00039000

EuR7,8 3+ (PBE0/6-311G*-RECP, CPCM)
N                  1.12256300   -0.01723900   -0.00003600
 Eu                -1.32291000   -0.00425600   -0.00000200
 C                  1.95801500   -1.05174400   -0.00003000
 H                  1.69446900   -2.09754700    0.00009300
 N                  3.19248500   -0.57791800    0.00002600
 H                  4.05705400   -1.09808500    0.00033000
 C                  1.93670200    1.07883000    0.00015500
 N                  3.20600200    0.76737400   -0.00016400
 H                  1.57616300    2.09574500    0.00016700
