83
10 (PBE0/def2-TZVP)
 Ge       0.000485766     -0.000411559     -1.343794770
 C        1.532423493     -1.891768543      0.613241669
 N        1.562003697     -0.738984619     -0.150179219
 Li      -0.012484606      0.012081301      1.604363441
 N        0.788662366     -1.838179260      1.724937970
 C        0.644632400     -2.921647955      2.494847908
 C        1.278106596     -4.115627068      2.197248345
 H        1.150184912     -4.977088333      2.840518029
 N        2.620238405      0.696986377     -1.558658963
 C        2.067855194     -4.180912131      1.053908621
 H        2.563150800     -5.107968064      0.785451007
 C        2.197051935     -3.072388317      0.250160721
 H        2.778766690     -3.099025624     -0.661758455
 C        2.751547818     -0.257220171     -0.632307444
 C        3.691478856      1.268401014     -2.101730724
 C        4.980613759      0.917370598     -1.727932203
 H        5.837829276      1.393453980     -2.187131629
 C        5.131436901     -0.046629227     -0.737300285
 H        6.123265844     -0.327818322     -0.398214398
 C        4.026582566     -0.645445598     -0.176010668
 H        4.134272105     -1.383985073      0.606748686
 C        3.429414550      2.319217070     -3.134697049
 H        2.762132056      1.931221734     -3.907202967
 H        4.353371415      2.663422899     -3.600555832
 H        2.927555732      3.177915061     -2.680905841
 C       -0.228711198     -2.768808246      3.699866611
 H       -0.310554386     -3.702981799      4.255642230
 H       -1.230132857     -2.447369914      3.402774079
 H        0.172815723     -2.002507534      4.368892654
 C       -2.419637512     -0.389702744      0.593014107
 N       -1.425022059     -0.988132746     -0.158525089
 N       -2.015920347      0.233284999      1.707034205
 C       -2.893324076      0.898229500      2.465637457
 C       -4.241245910      0.938123765      2.154513048
 H       -4.932594057      1.478210252      2.788935804
 N       -0.686826920     -2.616773167     -1.560354585
 C       -4.677786157      0.279735027      1.009363692
 H       -5.725864049      0.307234060      0.730615189
 C       -3.770867371     -0.384013867      0.216692087
 H       -4.073053028     -0.879344265     -0.696569967
 C       -1.591112721     -2.259720904     -0.643457944
 C       -0.714711465     -3.829356390     -2.106011255
 C       -1.662283669     -4.775950643     -1.744279345
 H       -1.668223663     -5.755608255     -2.205298840
 C       -2.585226757     -4.431307052     -0.762979913
 H       -3.324215568     -5.154352482     -0.433125006
 C       -2.564663655     -3.175824636     -0.199252522
 H       -3.268036333     -2.905101572      0.576425782
 C        0.339356564     -4.119813802     -3.127922723
 H        0.342335883     -3.345452165     -3.897881584
 H        0.185307987     -5.091360440     -3.598642682
 H        1.328633683     -4.111328911     -2.662758601
 C       -2.339775648      1.586070461      3.673295241
 H       -3.117013168      2.118312398      4.221851797
 H       -1.565243780      2.299265606      3.380329031
 H       -1.875052829      0.861194078      4.347522270
 C        0.877517884      2.280171679      0.603256349
 N       -0.140427606      1.724082380     -0.150480553
 N        1.202577312      1.620660423      1.721855211
 C        2.216661159      2.041806793      2.484383878
 C        2.938155877      3.180779302      2.171630276
 H        3.751281023      3.504481830      2.809040836
 N       -1.919182475      1.913142240     -1.552452524
 C        2.599961624      3.885818915      1.021105860
 H        3.158307282      4.772825846      0.741180250
 C        1.571593854      3.438548398      0.224777999
 H        1.303711181      3.946165627     -0.692429695
 C       -1.152476879      2.511605523     -0.635989518
 C       -2.949721385      2.552924339     -2.098202747
 C       -3.284532661      3.849869544     -1.736662601
 H       -4.125903579      4.351970783     -2.197539768
 C       -2.518739049      4.470708251     -0.756091068
 H       -2.766342767      5.474653343     -0.426793541
 C       -1.447233322      3.815891221     -0.192679517
 H       -0.856142287      4.285274971      0.581881673
 C       -3.734929393      1.792719998     -3.120558613
 H       -3.070097726      1.403711467     -3.894668711
 H       -4.498165544      2.417131466     -3.586190041
 H       -4.224132651      0.931925512     -2.657174379
 C        2.520556667      1.221506549      3.697922853
 H        3.373309834      1.620775482      4.247219294
 H        2.738339151      0.189422616      3.411879701
 H        1.657577331      1.196879491      4.369237397
119
10a (PBE0/def2-TZVP)
 N        1.191142056      0.807584406     -1.544972767
 C        1.993707602      0.075447939     -2.435677071
 Li      -2.310755071     -0.003429382     -0.000164124
 N        3.087503651     -0.494646311     -1.959585338
 C        3.850363362     -1.232411135     -2.767544132
 C        3.552705303     -1.409198136     -4.111887510
 H        4.195343678     -2.010860047     -4.743631534
 N       -0.034963189      2.698197279     -1.074808804
 C        2.412050688     -0.801577175     -4.620212477
 H        2.142042044     -0.924706312     -5.663875432
 C        1.614952765     -0.057179918     -3.778942436
 H        0.711067339      0.420870038     -4.136335356
 C        5.061706082     -1.847995763     -2.139515689
 H        4.767509165     -2.447115475     -1.275255521
 H        5.728744043     -1.066110697     -1.767581549
 H        5.610202889     -2.474954209     -2.844030940
 C        0.900974861      2.108614558     -1.834360612
 C        0.279021344      4.762727392     -2.232699675
 H        0.012316552      5.804760249     -2.354931692
 C       -0.326596810      3.988319003     -1.258841686
 C        1.255019534      4.163002450     -3.023106442
 H        1.775531553      4.739935649     -3.780649530
 C        1.581305358      2.844227990     -2.832816981
 H        2.361980931      2.379417650     -3.417817059
 C       -1.342704273      4.583642667     -0.333820659
 H       -2.273501373      4.012144404     -0.348509840
 H       -1.566186748      5.616678907     -0.602551643
 H       -0.965716168      4.566526032      0.692381757
 N        1.188030399      0.933755132      1.473753987
 C        1.988432711      2.073132869      1.288982564
 N        3.081516514      1.950624383      0.555358198
 C        3.842685201      3.021292338      0.324282919
 C        3.543827851      4.271246381      0.849044025
 H        4.185162377      5.120906459      0.646968988
 N       -0.043243835     -0.419036426      2.871396532
 C        2.403823013      4.402676796      1.631284164
 H        2.132950917      5.365882017      2.051016393
 C        1.608567559      3.299867128      1.851570482
 H        0.705444741      3.366414188      2.445896044
 C        5.054009379      2.790556193     -0.524403467
 H        4.760427085      2.343940887     -1.476600553
 H        5.723045598      2.077569766     -0.035845797
 H        5.600293621      3.715990230     -0.712550427
 C        0.895449303      0.531271246      2.743847130
 C        0.269336889     -0.456439337      5.238266294
 H        0.000913250     -0.873600215      6.200470846
 C       -0.336901407     -0.907522726      4.079077695
 C        1.248208409      0.525611059      5.117511607
 H        1.769352028      0.889006168      5.997287421
 C        1.576572147      1.022931384      3.881941956
 H        2.359678042      1.759763659      3.774360798
 C       -1.356314982     -2.003351683      4.128043429
 H       -2.284626732     -1.701793413      3.637650168
 H       -1.583766884     -2.287546679      5.156066334
 H       -0.980368276     -2.884148016      3.600407525
 N        1.188679652     -1.741716619      0.073443454
 C        1.989439195     -2.149027809      1.153427774
 N        3.082657377     -1.452027710      1.412598137
 C        3.843765781     -1.784968816      2.456140106
 C        3.544770237     -2.862595309      3.278564246
 H        4.185861192     -3.110505722      4.116188017
 N       -0.039550269     -2.280323521     -1.798002234
 C        2.404831308     -3.606348757      3.002795164
 H        2.133881427     -4.450016765      3.628985542
 C        1.609556268     -3.247885602      1.936839109
 H        0.706420443     -3.796337942      1.698471895
 C        5.055241536     -0.934331083      2.678724895
 H        4.763044920      0.115111136      2.753100641
 H        5.730364172     -1.012883662      1.822647167
 H        5.594954011     -1.224591684      3.581346841
 C        0.898276618     -2.642256375     -0.909104982
 C        0.276707199     -4.313941809     -3.008847708
 H        0.010120730     -4.940662364     -3.850308206
 C       -0.330675397     -3.084495496     -2.823672433
 C        1.254203299     -4.697785464     -2.095457481
 H        1.776031631     -5.641423923     -2.217473875
 C        1.580304731     -3.873708894     -1.048404727
 H        2.362149172     -4.147019233     -0.354300901
 C       -1.349009494     -2.582329311     -3.800120755
 H       -2.280094768     -2.312578441     -3.296546800
 H       -1.571210106     -3.331112684     -4.561218818
 H       -0.975115314     -1.683300018     -4.297626539
 C       -3.106650184      1.476645237     -1.874929525
 H       -2.228130785      1.859563980     -1.353988899
 C       -4.391081564      1.736314492     -1.409359815
 H       -4.534129023      2.280908055     -0.482567678
 C       -5.492464338      1.311472576     -2.141290110
 H       -6.493834119      1.520482883     -1.782248337
 C       -3.112193427      0.898891305      2.214751665
 H       -2.225795086      0.267475107      2.290153010
 C       -4.389213696      0.348466906      2.196838248
 H       -4.518010734     -0.728307394      2.202561565
 C       -5.502141614      1.179608606      2.189169734
 H       -6.497628161      0.750300201      2.182435514
 C       -3.113759982     -2.368355443     -0.338841103
 H       -2.229037710     -2.117102275     -0.925558452
 C       -4.392041275     -2.074275791     -0.800828072
 H       -4.523470605     -1.537778306     -1.734064552
 C       -5.502857008     -2.483080620     -0.073943620
 H       -6.499384553     -2.259958426     -0.437927714
 C       -4.059429180     -3.470001503      1.580134399
 H       -3.931445799     -4.017229940      2.507264169
 C       -5.336257246     -3.186975978      1.109989720
 H       -6.203928755     -3.516346941      1.670980576
 C       -2.949211284     -3.057901640      0.858247603
 H       -1.949462542     -3.279112621      1.212357619
 C       -2.951161467      2.280709244      2.209024517
 H       -1.952433269      2.700559828      2.218715616
 C       -4.063430861      3.109181826      2.206460521
 H       -3.938050270      4.186052633      2.213405475
 C       -5.338925305      2.557313224      2.202433324
 H       -6.208215038      3.205658178      2.208471712
 C       -2.926531181      0.778061840     -3.064493601
 H       -1.921841564      0.576290132     -3.416330928
 C       -4.027440394      0.358772225     -3.796550465
 H       -3.887382660     -0.176055350     -4.729151800
 C       -5.310272897      0.631319655     -3.336812532
 H       -6.170563442      0.310187864     -3.913727384
 Ge       0.259782941      0.000683706     -0.000175152
83
11 (PBE0/def2-TZVP)
 C        2.065386989     -1.436560642      0.699224156
 N        1.796339512     -0.340826352     -0.091395006
 Li      -0.001109043      0.001675859      1.554015226
 N        1.273961630     -1.581881944      1.770964648
 C        1.401089193     -2.649631762      2.564137785
 C        2.362208070     -3.619593630      2.333605145
 H        2.447228460     -4.472727481      2.994778245
 N        2.395107215      1.340830663     -1.484153500
 C        3.201295302     -3.473614190      1.234256376
 H        3.953852852     -4.224932921      1.019195540
 C        3.058262322     -2.384292150      0.406085570
 H        3.677137163     -2.257404495     -0.472739753
 C        2.792911688      0.468976405     -0.546055140
 C        3.244189214      2.222942064     -2.004461701
 C        4.569775540      2.287651467     -1.602608457
 H        5.244684489      3.011276933     -2.041719045
 C        4.993887901      1.407497376     -0.611711262
 H        6.018456469      1.444576715     -0.255637498
 C        4.120801104      0.492155921     -0.071177163
 H        4.437971500     -0.182991607      0.712153041
 C        2.687214898      3.147586876     -3.040814009
 H        2.215222882      2.577750039     -3.844525293
 H        3.462351124      3.785332426     -3.466550135
 H        1.913989997      3.783452460     -2.601768013
 C        0.455923732     -2.734639858      3.720580593
 H        0.617953823     -3.641149247      4.303992340
 H       -0.577487004     -2.723576810      3.365601446
 H        0.580299179     -1.871059197      4.379757849
 C       -2.278280092     -1.068195962      0.695001936
 N       -1.193136631     -1.384031334     -0.092902823
 N       -2.010521294     -0.310001712      1.767172310
 C       -3.000452041      0.114714248      2.557723087
 C       -4.320695587     -0.231766470      2.323972362
 H       -5.103444514      0.121970101      2.983055493
 N       -0.032533925     -2.745249513     -1.480941791
 C       -4.611644504     -1.031597407      1.224142169
 H       -5.638248436     -1.306952243      1.006573340
 C       -3.594976727     -1.453375652      0.398661055
 H       -3.792640729     -2.052861004     -0.480539846
 C       -0.989185544     -2.652466241     -0.545755573
 C        0.308033165     -3.922465032     -1.998692108
 C       -0.300021020     -5.102157100     -1.596878213
 H       -0.009615659     -6.049114564     -2.033788302
 C       -1.277291308     -5.027840077     -0.609028434
 H       -1.758729525     -5.933090071     -0.253151558
 C       -1.634758446     -3.813246420     -0.071234252
 H       -2.380465743     -3.749148164      0.709697341
 C        1.389721227     -3.904199532     -3.032576566
 H        1.131015318     -3.217023270     -3.841498272
 H        1.559695119     -4.896295847     -3.451697203
 H        2.324381014     -3.545411160     -2.593716951
 C       -2.603728477      0.975914191      3.714823600
 H       -3.471019179      1.289873439      4.295876132
 H       -2.075769902      1.864727538      3.360774037
 H       -1.920195357      0.436128588      4.376018836
 C        0.212435613      2.508241734      0.695051758
 N       -0.601966945      1.725632711     -0.093903938
 N        0.733800047      1.897560065      1.768062090
 C        1.594727404      2.542994947      2.560276564
 C        1.954356315      3.859820151      2.327174980
 H        2.650614401      4.361269221      2.987460507
 N       -2.359830503      1.398684812     -1.483015668
 C        1.408648363      4.511382879      1.226425293
 H        1.683207936      5.538312149      1.009395469
 C        0.536808974      3.841387230      0.399421685
 H        0.117720510      4.312156196     -0.480446708
 C       -1.802660672      2.181768206     -0.547738305
 C       -3.549520523      1.690878767     -2.001780148
 C       -4.268633013      2.806735216     -1.600980972
 H       -5.233718412      3.027640131     -2.038894371
 C       -3.717539237      3.616552554     -0.612599529
 H       -4.262156910      4.485459729     -0.257213734
 C       -2.487074734      3.320278579     -0.073690008
 H       -2.060251954      3.934422247      0.707767326
 C       -4.072916749      0.743841482     -3.035438188
 H       -3.345002148      0.619333447     -3.840464122
 H       -5.013963700      1.094677161     -3.459888354
 H       -4.235214776     -0.243127486     -2.594388424
 C        2.140422582      1.769230142      3.718489999
 H        2.844244532      2.363933066      4.301026741
 H        2.647651903      0.868015845      3.365489864
 H        1.330078437      1.446469328      4.377976379
 Sn       0.001652695     -0.000788209     -1.522884337
119
11a (PBE0/def2-TZVP)
 Sn      -0.161624367     -0.000705704      0.000489862
 N       -1.219421765     -1.495778413     -1.194787336
 C       -2.006457414     -1.228533282     -2.314754857
 Li       2.634281346     -0.008924618      0.002427419
 N       -3.015973223     -0.382899475     -2.161997948
 C       -3.777291916     -0.068118850     -3.209566539
 C       -3.565518790     -0.607335480     -4.471945727
 H       -4.207855307     -0.336642315     -5.301385048
 N       -0.056612566     -2.914024776      0.164572386
 C       -2.507924344     -1.490833463     -4.640377220
 H       -2.301416664     -1.921339116     -5.614937385
 C       -1.711792625     -1.804775518     -3.560511191
 H       -0.871689457     -2.481587367     -3.659751192
 C       -4.888081180      0.899481973     -2.944387860
 H       -4.476544680      1.859787859     -2.624767993
 H       -5.512936724      0.535654093     -2.125999025
 H       -5.508392626      1.056735041     -3.828054794
 C       -0.959997370     -2.773371744     -0.821883553
 C       -0.359132989     -5.279091667      0.167285972
 H       -0.105628267     -6.244897076      0.585186226
 C        0.225033332     -4.122599815      0.653901628
 C       -1.298271244     -5.149440876     -0.853214715
 H       -1.799513528     -6.028162691     -1.246460489
 C       -1.612194667     -3.911414012     -1.354341844
 H       -2.362737850     -3.800581488     -2.124149128
 C        1.204758517     -4.170790288      1.785093284
 H        2.140675873     -3.676447518      1.513953450
 H        1.425625496     -5.198135740      2.076815900
 H        0.794963322     -3.642513693      2.649864684
 N       -1.220060069     -0.285079803      1.892391379
 C       -2.009359454     -1.386867919      2.221653586
 N       -3.021071465     -1.674794240      1.414732483
 C       -3.784346933     -2.737788463      1.667167711
 C       -3.572103808     -3.562304176      2.764568494
 H       -4.215709430     -4.414842787      2.945623277
 N       -0.053296970      1.599158734      2.439684736
 C       -2.512222200     -3.269087977      3.611942827
 H       -2.305374021     -3.898640488      4.471371924
 C       -1.714264512     -2.178654712      3.342645594
 H       -0.872445286     -1.928085798      3.976874783
 C       -4.898000237     -2.989031560      0.699112013
 H       -4.489812360     -3.184337495     -0.295266872
 H       -5.526267492     -2.099839995      0.613454796
 H       -5.514608712     -3.836722379      1.001733284
 C       -0.957545332      0.675772386      2.812223054
 C       -0.349646130      2.782398238      4.488462889
 H       -0.093056200      3.625900930      5.116427825
 C        0.231918522      2.625670891      3.242348434
 C       -1.289825819      1.835274675      4.887352789
 H       -1.788972894      1.934094023      5.846073117
 C       -1.607213802      0.783602532      4.065357822
 H       -2.358418727      0.062469478      4.354993835
 C        1.212591235      3.628083913      2.717856208
 H        2.145571350      3.144207364      2.419300532
 H        1.439185981      4.390797026      3.463639644
 H        0.800302192      4.117624972      1.831677805
 N       -1.213390298      1.784085640     -0.699971233
 C       -1.999758220      2.623005420      0.089411095
 N       -3.012204110      2.071091494      0.743596193
 C       -3.773404633      2.823650430      1.537579674
 C       -3.558566581      4.186145493      1.700794072
 H       -4.200822986      4.771395475      2.347954532
 N       -0.048267121      1.311304562     -2.605391406
 C       -2.497835987      4.770327553      1.021889973
 H       -2.288835035      5.829131348      1.135904196
 C       -1.701810336      3.989286640      0.212681493
 H       -0.859307005      4.410826326     -0.322276711
 C       -4.887132841      2.113717822      2.241883197
 H       -4.478353005      1.360875066      2.920007400
 H       -5.508414004      1.582508257      1.517777237
 H       -5.510160766      2.803391741      2.813332934
 C       -0.950545545      2.098352107     -1.992484097
 C       -0.344306650      2.490877539     -4.656304111
 H       -0.088775940      2.610417563     -5.701336842
 C        0.235978126      1.490174548     -3.896387579
 C       -1.281963441      3.313102470     -4.035882613
 H       -1.779970567      4.094122194     -4.601610711
 C       -1.598415722      3.130040496     -2.713489570
 H       -2.347818878      3.743935286     -2.234156389
 C        1.214132998      0.531676241     -4.501636317
 H        2.148252770      0.515527318     -3.935194745
 H        1.438908305      0.792910903     -5.536287675
 H        0.800756919     -0.480010970     -4.478712179
 C        3.025160105     -2.314511001     -1.243898308
 H        2.046490498     -2.490548936     -0.803037985
 C        4.152910336     -2.170267713     -0.430624638
 H        4.062109394     -2.235494889      0.649884712
 C        5.414230244     -1.982106153     -1.004293248
 H        6.284711314     -1.878283244     -0.367048893
 C        3.024577634      0.080340463      2.613088712
 H        2.049280913      0.555973219      2.537205399
 C        4.160670249      0.704031912      2.089495278
 H        4.079865730      1.671725911      1.602822588
 C        5.417006996      0.105229592      2.225008337
 H        6.294045683      0.598588757      1.822448429
 C        3.028200070      2.233206304     -1.372027911
 H        2.048512432      1.941133144     -1.743528522
 C        4.153941178      1.454977249     -1.656338828
 H        4.060356425      0.552181928     -2.253194080
 C        5.416951326      1.855444906     -1.209409641
 H        6.285859628      1.250129846     -1.440021382
 C        4.431456592      3.814943851     -0.196141611
 H        4.540697081      4.734936638      0.366807515
 C        5.556360797      3.037370325     -0.486327265
 H        6.536414102      3.357275424     -0.150860094
 C        3.171794396      3.411674242     -0.632257156
 H        2.299339749      4.014654958     -0.411884585
 C        3.151226557     -1.149147725      3.268254560
 H        2.270655648     -1.632030907      3.674060050
 C        4.404261290     -1.739766971      3.411639772
 H        4.500368520     -2.686816856      3.930370702
 C        5.539436386     -1.111542527      2.891117285
 H        6.514298303     -1.570821224      3.009858225
 C        3.165238472     -2.263010953     -2.634772401
 H        2.291194774     -2.374206439     -3.264893983
 C        4.423256377     -2.085924057     -3.205352716
 H        4.529675023     -2.058423509     -4.283842811
 C        5.550060836     -1.947084446     -2.389750910
 H        6.528847767     -1.815639326     -2.837065528
83
12 (PBE0/def2-TZVP)
 Pb       0.000059875     -0.000636707      1.483986973
 N        1.900020057      0.059590671     -0.068812287
 C        2.328454197      1.073178002     -0.888450336
 Li      -0.001955818      0.000797669     -1.656003351
 C        1.808238025      2.362410099     -2.749679790
 N        1.528514439      1.344718332     -1.931100923
 N        2.230524740     -1.619659045      1.419610926
 C        2.932378368      3.152966655     -2.576931179
 H        3.136561917      3.969808928     -3.257559978
 C        3.777910757      2.876250611     -1.507867462
 H        4.657570173      3.487868993     -1.336276484
 C        3.483851807      1.838421576     -0.654223309
 H        4.108227186      1.618659360      0.202270800
 C        2.746085666     -0.880811731      0.420973520
 C        0.847944469      2.594609938     -3.873235233
 H        1.121266958      3.473209042     -4.457919196
 H       -0.164362117      2.727746050     -3.484718536
 H        0.825686618      1.728460835     -4.540710956
 C        2.920014454     -2.622766666      1.958804764
 C        4.196297669     -2.949565960      1.529652716
 H        4.738933710     -3.767936216      1.985196686
 C        4.745141187     -2.202336659      0.490418931
 H        5.734720783     -2.442037977      0.114503606
 C        4.037509986     -1.168541378     -0.074301012
 H        4.446843527     -0.598761739     -0.897734217
 C        2.237565094     -3.384431033      3.051877968
 H        1.318864849     -3.842209095      2.675930897
 H        1.953856121     -2.713615578      3.866782239
 H        2.879309700     -4.169070943      3.453277279
 N       -1.001978753      1.615846894     -0.067328149
 C       -2.094971712      1.481321063     -0.885900501
 C       -2.953458054      0.388421581     -2.747489938
 N       -1.931459149      0.653804820     -1.929540522
 N        0.289577837      2.739744450      1.420359717
 C       -4.199989447      0.966423175     -2.572539426
 H       -5.010306397      0.735591662     -3.252447824
 C       -4.381803875      1.835970559     -1.502348133
 H       -5.351082782      2.291833946     -1.329120071
 C       -3.335024447      2.099134046     -0.649514516
 H       -3.455810990      2.748826010      0.207825641
 C       -0.609091629      2.818172112      0.422729004
 C       -2.675347283     -0.557474918     -3.872828836
 H       -3.573453924     -0.759425001     -4.456891936
 H       -2.283628815     -1.501165744     -3.486243408
 H       -1.914953264     -0.142287734     -4.540403287
 C        0.814665798      3.837693255      1.960008717
 C        0.460161090      5.106933004      1.531931474
 H        0.898504238      5.985425807      1.987791581
 C       -0.462190479      5.210009784      0.493579093
 H       -0.749043972      6.187335662      0.118630396
 C       -1.005110985      4.081067121     -0.071348187
 H       -1.703922664      4.151862120     -0.894093657
 C        1.815227991      3.626109807      3.053107231
 H        2.670245628      3.058070448      2.677421843
 H        1.375187120      3.045747873      3.868035516
 H        2.175190543      4.573712666      3.454477612
 N       -0.898067773     -1.675755061     -0.068993368
 C       -0.234724430     -2.553314713     -0.889163106
 C        1.139778901     -2.746604329     -2.751988569
 N        0.398598060     -1.996015858     -1.932725962
 N       -2.517474337     -1.121534118      1.419135994
 C        1.264264097     -4.115192423     -2.578596913
 H        1.869286373     -4.700097291     -3.259779903
 C        0.603940871     -4.709351167     -1.508391940
 H        0.695340562     -5.776760211     -1.336330709
 C       -0.147673244     -3.936217613     -0.654195586
 H       -0.648427474     -4.367153111      0.203281011
 C       -2.135155432     -1.938573911      0.421497577
 C        1.817848477     -2.030890570     -3.877359201
 H        2.442636646     -2.706197200     -4.462255095
 H        2.437963450     -1.218835653     -3.490775546
 H        1.076764156     -1.581016940     -4.544171849
 C       -3.730677385     -1.217296647      1.958905356
 C       -4.651284161     -2.160481924      1.531399397
 H       -5.631100310     -2.221303028      1.987429481
 C       -4.278392031     -3.010479717      0.493098381
 H       -4.980334814     -3.748699025      0.118475671
 C       -3.029573491     -2.914330778     -0.072238341
 H       -2.740752713     -3.554622258     -0.894943706
 C       -4.049377072     -0.244736625      3.051274621
 H       -3.984812886      0.779606143      2.675249783
 H       -3.327899821     -0.335093140      3.867283555
 H       -5.050497939     -0.407009909      3.451349587
119
12a (PBE0/def2-TZVP)
 N        1.173020895     -0.631329630      1.975126369
 C        1.946317753      0.201237943      2.769391257
 Li      -2.870238999      0.001098786     -0.009120050
 N        2.902212238      0.896285901      2.162262928
 C        3.658707099      1.736119993      2.866921111
 C        3.494455630      1.918674158      4.234606704
 H        4.132689992      2.603734113      4.779566802
 N        0.013963483     -2.559576044      1.561438223
 C        2.487225697      1.209488129      4.874549001
 H        2.315463621      1.338393251      5.938489637
 C        1.698007335      0.346690747      4.145571415
 H        0.899850095     -0.215149608      4.615989314
 C        4.709045790      2.475858843      2.098608832
 H        4.237575314      3.176237998      1.404762821
 H        5.293258790      1.777020087      1.497085502
 H        5.376465721      3.032284133      2.758534698
 C        0.922141549     -1.913259579      2.321447817
 C        0.359076559     -4.580294303      2.784600419
 H        0.122284313     -5.626602568      2.928531307
 C       -0.241969870     -3.851767952      1.773138153
 C        1.292531650     -3.925608541      3.584972647
 H        1.805857686     -4.464521984      4.375159208
 C        1.586921817     -2.604463621      3.365611321
 H        2.335630767     -2.099259080      3.959501348
 C       -1.212316475     -4.501875167      0.835264033
 H       -2.154248984     -3.948977881      0.797120963
 H       -1.425301327     -5.528978573      1.133781042
 H       -0.795179740     -4.513650303     -0.175407640
 N        1.177241687     -1.391173189     -1.533496088
 C        1.944891139     -2.499915209     -1.211799819
 N        2.899077212     -2.330914581     -0.302567572
 C        3.648948113     -3.366763599      0.070094853
 C        3.478845377     -4.639489610     -0.461035217
 H        4.111456120     -5.458860259     -0.141593102
 N        0.023180039     -0.063132294     -2.994664112
 C        2.473761618     -4.829384411     -1.399391121
 H        2.297829112     -5.812458243     -1.824485931
 C        1.692015472     -3.760602338     -1.780457940
 H        0.895603648     -3.879610888     -2.505403359
 C        4.699327359     -3.081192393      1.097685031
 H        4.227992068     -2.828119374      2.050524316
 H        5.291218050     -2.215132324      0.795815647
 H        5.359632540     -3.936455118      1.249590160
 C        0.930886467     -1.045080706     -2.816243875
 C        0.375451815     -0.103578299     -5.355467492
 H        0.141501763      0.298459410     -6.332800878
 C       -0.229491594      0.403618665     -4.218832925
 C        1.308749790     -1.124379621     -5.189720155
 H        1.824793193     -1.535900838     -6.051495015
 C        1.598993673     -1.599808903     -3.936828151
 H        2.346886727     -2.367648456     -3.796790986
 C       -1.201185475      1.539803965     -4.312199911
 H       -2.144340801      1.293676647     -3.817851124
 H       -1.411362767      1.797706012     -5.350807610
 H       -0.786728933      2.419960247     -3.813109257
 N        1.180336744      2.023719631     -0.435499702
 C        1.957542386      2.295310281     -1.550969383
 N        2.911797225      1.420066637     -1.849331946
 C        3.671228354      1.610806751     -2.926851741
 C        3.511454010      2.706013862     -3.766993418
 H        4.151488453      2.835260558     -4.631428394
 N        0.014080294      2.629368279      1.436332260
 C        2.506368595      3.617050070     -3.472596720
 H        2.338163362      4.475800476     -4.114734648
 C        1.714377899      3.416998025     -2.362938440
 H        0.917551629      4.106910762     -2.111771778
 C        4.719729767      0.573538464     -3.182786603
 H        4.246572137     -0.380091762     -3.429422561
 H        5.311784598      0.410393553     -2.280275890
 H        5.380508159      0.859979484     -4.002455221
 C        0.928144387      2.963603440      0.502102831
 C        0.360770691      4.695068234      2.581461921
 H        0.122093347      5.341674487      3.416009564
 C       -0.244101097      3.457313912      2.450251072
 C        1.300406760      5.059927353      1.619893582
 H        1.816699818      6.011715438      1.696399192
 C        1.596813823      4.210930351      0.584730557
 H        2.349974100      4.471711661     -0.145549885
 C       -1.220788032      2.970966179      3.476620801
 H       -2.159315660      2.659158497      3.011519175
 H       -1.439354465      3.744126399      4.214103266
 H       -0.805935749      2.103103177      3.996581883
 C       -3.019070857     -1.251332529      2.114706642
 H       -2.099730704     -1.693236665      1.728569671
 C       -4.257310673     -1.562172859      1.558662535
 H       -4.320375271     -2.235297819      0.709142848
 C       -5.422873243     -1.047397163      2.118382265
 H       -6.385510636     -1.300345074      1.688687751
 C       -3.013531424     -1.206093250     -2.151255872
 H       -2.095175784     -0.648285422     -2.339765012
 C       -4.253281935     -0.572047792     -2.143111104
 H       -4.318624329      0.500239303     -2.300361431
 C       -5.417255233     -1.316953783     -1.978414126
 H       -6.381039459     -0.820596255     -1.983132154
 C       -3.019517276      2.467759209      0.016125946
 H       -2.098342926      2.354860782      0.589362329
 C       -4.254954231      2.136110587      0.566456971
 H       -4.313491093      1.735613692      1.573975983
 C       -5.423517781      2.358852467     -0.155850445
 H       -6.383860291      2.108643112      0.280495507
 C       -4.124196813      3.244300479     -1.977192451
 H       -4.075084725      3.682350538     -2.967691255
 C       -5.357655957      2.921464542     -1.420844025
 H       -6.268260728      3.111430470     -1.978001082
 C       -2.958158285      3.011819420     -1.264770509
 H       -1.994517455      3.266947233     -1.689012761
 C       -2.943171890     -2.586977149     -1.981697216
 H       -1.975899439     -3.074967654     -1.987122859
 C       -4.104617588     -3.328121700     -1.830112758
 H       -4.048502442     -4.404540346     -1.713760672
 C       -5.342402158     -2.693279656     -1.832644024
 H       -6.249426410     -3.276934766     -1.721438494
 C       -2.951751372     -0.413344216      3.225483968
 H       -1.985257409     -0.172553309      3.651713376
 C       -4.114815882      0.088007388      3.788664946
 H       -4.061152705      0.727517422      4.662463084
 C       -5.351117390     -0.232538699      3.237312233
 H       -6.259403517      0.155401143      3.684785965
 Pb       0.121541854      0.001020764      0.000166876
166
12b (PBE0/def2-TZVP)
 Pb      -1.850000000      0.002000000      0.000000000
 N       -3.398000000      1.599000000     -0.968000000
 C       -4.163000000      2.519000000     -0.301000000
 Li      -4.958000000     -0.008000000      0.018000000
 C       -5.915000000      2.777000000      1.198000000
 N       -5.182000000      1.999000000      0.399000000
 N       -2.009000000      0.894000000     -2.606000000
 C       -5.684000000      4.139000000      1.304000000
 H       -6.291000000      4.747000000      1.963000000
 C       -4.653000000      4.697000000      0.555000000
 H       -4.442000000      5.759000000      0.626000000
 C       -3.883000000      3.894000000     -0.255000000
 H       -3.050000000      4.290000000     -0.822000000
 C       -2.962000000      1.769000000     -2.238000000
 C       -6.995000000      2.089000000      1.970000000
 H       -7.541000000      2.784000000      2.609000000
 H       -6.563000000      1.300000000      2.592000000
 H       -7.703000000      1.609000000      1.289000000
 C       -1.522000000      0.889000000     -3.844000000
 C       -1.962000000      1.787000000     -4.805000000
 H       -1.551000000      1.768000000     -5.806000000
 C       -2.951000000      2.699000000     -4.443000000
 H       -3.329000000      3.406000000     -5.175000000
 C       -3.463000000      2.706000000     -3.167000000
 H       -4.246000000      3.395000000     -2.880000000
 C       -0.477000000     -0.139000000     -4.136000000
 H       -0.896000000     -1.143000000     -4.021000000
 H        0.349000000     -0.063000000     -3.426000000
 H       -0.081000000     -0.043000000     -5.147000000
 N       -3.392000000      0.022000000      1.874000000
 C       -4.144000000     -1.026000000      2.336000000
 C       -5.899000000     -2.454000000      1.817000000
 N       -5.174000000     -1.365000000      1.547000000
 N       -2.023000000      1.810000000      2.087000000
 C       -5.646000000     -3.240000000      2.929000000
 H       -6.245000000     -4.121000000      3.124000000
 C       -4.603000000     -2.878000000      3.776000000
 H       -4.375000000     -3.481000000      4.648000000
 C       -3.842000000     -1.767000000      3.488000000
 H       -3.001000000     -1.479000000      4.105000000
 C       -2.960000000      1.034000000      2.662000000
 C       -6.993000000     -2.769000000      0.849000000
 H       -7.525000000     -3.681000000      1.123000000
 H       -6.578000000     -2.889000000     -0.156000000
 H       -7.710000000     -1.945000000      0.803000000
 C       -1.545000000      2.884000000      2.710000000
 C       -1.978000000      3.247000000      3.977000000
 H       -1.574000000      4.124000000      4.465000000
 C       -2.948000000      2.457000000      4.587000000
 H       -3.320000000      2.720000000      5.573000000
 C       -3.451000000      1.349000000      3.947000000
 H       -4.221000000      0.738000000      4.402000000
 C       -0.520000000      3.675000000      1.963000000
 H       -0.951000000      4.071000000      1.040000000
 H        0.319000000      3.040000000      1.670000000
 H       -0.139000000      4.508000000      2.554000000
 N       -3.388000000     -1.641000000     -0.906000000
 C       -4.162000000     -1.519000000     -2.031000000
 C       -5.936000000     -0.362000000     -2.978000000
 N       -5.191000000     -0.668000000     -1.914000000
 N       -1.980000000     -2.716000000      0.500000000
 C       -5.705000000     -0.935000000     -4.219000000
 H       -6.321000000     -0.667000000     -5.068000000
 C       -4.663000000     -1.848000000     -4.345000000
 H       -4.452000000     -2.304000000     -5.306000000
 C       -3.882000000     -2.150000000     -3.253000000
 H       -3.041000000     -2.827000000     -3.325000000
 C       -2.941000000     -2.828000000     -0.435000000
 C       -7.028000000      0.633000000     -2.750000000
 H       -7.579000000      0.847000000     -3.667000000
 H       -6.608000000      1.565000000     -2.363000000
 H       -7.730000000      0.261000000     -1.999000000
 C       -1.485000000     -3.792000000      1.107000000
 C       -1.925000000     -5.071000000      0.801000000
 H       -1.507000000     -5.932000000      1.306000000
 C       -2.921000000     -5.207000000     -0.163000000
 H       -3.298000000     -6.192000000     -0.417000000
 C       -3.440000000     -4.099000000     -0.791000000
 H       -4.229000000     -4.189000000     -1.527000000
 C       -0.428000000     -3.539000000      2.132000000
 H       -0.827000000     -2.922000000      2.942000000
 H        0.405000000     -2.983000000      1.697000000
 H       -0.045000000     -4.466000000      2.559000000
 Pb       1.851000000     -0.009000000     -0.006000000
 N        3.407000000     -1.596000000      0.967000000
 C        4.186000000     -2.506000000      0.302000000
 Li       4.959000000      0.029000000     -0.005000000
 C        5.951000000     -2.743000000     -1.185000000
 N        5.205000000     -1.975000000     -0.389000000
 N        2.001000000     -0.913000000      2.600000000
 C        5.734000000     -4.107000000     -1.296000000
 H        6.352000000     -4.707000000     -1.952000000
 C        4.704000000     -4.677000000     -0.555000000
 H        4.504000000     -5.741000000     -0.630000000
 C        3.921000000     -3.884000000      0.251000000
 H        3.088000000     -4.289000000      0.812000000
 C        2.967000000     -1.774000000      2.234000000
 C        7.030000000     -2.043000000     -1.948000000
 H        7.587000000     -2.730000000     -2.585000000
 H        6.595000000     -1.256000000     -2.570000000
 H        7.729000000     -1.559000000     -1.261000000
 C        1.508000000     -0.918000000      3.836000000
 C        1.958000000     -1.810000000      4.797000000
 H        1.542000000     -1.798000000      5.796000000
 C        2.961000000     -2.708000000      4.438000000
 H        3.347000000     -3.410000000      5.170000000
 C        3.478000000     -2.705000000      3.164000000
 H        4.271000000     -3.383000000      2.878000000
 C        0.442000000      0.090000000      4.122000000
 H        0.829000000      1.101000000      3.974000000
 H       -0.395000000     -0.029000000      3.431000000
 H        0.068000000      0.007000000      5.143000000
 N        3.398000000     -0.024000000     -1.876000000
 C        4.147000000      1.027000000     -2.336000000
 C        5.888000000      2.469000000     -1.812000000
 N        5.169000000      1.377000000     -1.542000000
 N        2.031000000     -1.812000000     -2.090000000
 C        5.638000000      3.249000000     -2.930000000
 H        6.233000000      4.132000000     -3.124000000
 C        4.604000000      2.874000000     -3.783000000
 H        4.379000000      3.472000000     -4.660000000
 C        3.849000000      1.761000000     -3.495000000
 H        3.014000000      1.464000000     -4.117000000
 C        2.970000000     -1.038000000     -2.664000000
 C        6.972000000      2.797000000     -0.837000000
 H        7.502000000      3.709000000     -1.113000000
 H        6.548000000      2.921000000      0.163000000
 H        7.693000000      1.977000000     -0.780000000
 C        1.554000000     -2.887000000     -2.712000000
 C        1.990000000     -3.252000000     -3.978000000
 H        1.587000000     -4.129000000     -4.467000000
 C        2.963000000     -2.464000000     -4.587000000
 H        3.338000000     -2.729000000     -5.570000000
 C        3.465000000     -1.355000000     -3.946000000
 H        4.237000000     -0.746000000     -4.400000000
 C        0.528000000     -3.678000000     -1.966000000
 H        0.965000000     -4.091000000     -1.054000000
 H       -0.301000000     -3.040000000     -1.656000000
 H        0.134000000     -4.500000000     -2.564000000
 N        3.376000000      1.641000000      0.909000000
 C        4.140000000      1.523000000      2.041000000
 C        5.916000000      0.381000000      3.003000000
 N        5.179000000      0.683000000      1.932000000
 N        1.979000000      2.705000000     -0.514000000
 C        5.667000000      0.947000000      4.243000000
 H        6.277000000      0.682000000      5.097000000
 C        4.615000000      1.849000000      4.361000000
 H        4.389000000      2.300000000      5.322000000
 C        3.842000000      2.147000000      3.262000000
 H        2.993000000      2.816000000      3.328000000
 C        2.926000000      2.825000000      0.434000000
 C        7.020000000     -0.603000000      2.782000000
 H        7.562000000     -0.816000000      3.704000000
 H        6.613000000     -1.537000000      2.386000000
 H        7.727000000     -0.221000000      2.041000000
 C        1.481000000      3.777000000     -1.126000000
 C        1.903000000      5.060000000     -0.810000000
 H        1.483000000      5.918000000     -1.319000000
 C        2.885000000      5.204000000      0.168000000
 H        3.248000000      6.192000000      0.429000000
 C        3.407000000      4.100000000      0.800000000
 H        4.185000000      4.196000000      1.546000000
 C        0.444000000      3.515000000     -2.170000000
 H        0.874000000      2.931000000     -2.988000000
 H       -0.376000000      2.923000000     -1.759000000
 H        0.038000000      4.439000000     -2.581000000
83
10 (PBE0/DGDZVP, AIM)
 Ge      -0.000761803     -0.001915524     -1.363303048
 C       -1.113176420      2.190175346      0.593391622
 N       -1.378807158      1.040142784     -0.138837792
 Li       0.005492432     -0.009336815      1.571185779
 N       -0.375879508      2.014379684      1.703578921
 C        0.000355114      3.071835248      2.439266236
 C       -0.386888962      4.366848400      2.112056962
 H       -0.073896626      5.204904134      2.727206537
 N       -2.712429443     -0.168731036     -1.539061138
 C       -1.174703398      4.560021046      0.973960067
 H       -1.480870892      5.562430037      0.683681125
 C       -1.538683178      3.473437652      0.201181615
 H       -2.120926666      3.591905282     -0.706768716
 C       -2.650680199      0.790705192     -0.602414613
 C       -3.887825079     -0.534380495     -2.058348424
 C       -5.088841889      0.044258826     -1.652224322
 H       -6.031014109     -0.266890195     -2.093100542
 C       -5.040342567      1.020852400     -0.653923938
 H       -5.958894553      1.476997727     -0.290980769
 C       -3.826755854      1.406545587     -0.114880019
 H       -3.780008294      2.149009822      0.674699368
 C       -3.841676213     -1.611800562     -3.103408439
 H       -3.133718071     -1.343693755     -3.892721619
 H       -4.823614966     -1.784749763     -3.550098586
 H       -3.490333567     -2.549951490     -2.661965777
 C        0.850643882      2.773911579      3.640020750
 H        1.139481366      3.686267767      4.166633728
 H        1.757537765      2.241460400      3.337269137
 H        0.311184495      2.127489384      4.340386114
 C        2.464997395     -0.126707639      0.581266071
 N        1.594632353      0.675528806     -0.145096846
 N        1.951592957     -0.682845480      1.692284352
 C        2.686875061     -1.535151719      2.423012880
 C        4.002380517     -1.839294994      2.090159496
 H        4.577824300     -2.527510390      2.701659892
 N        1.200373421      2.433578507     -1.543317136
 C        4.555851590     -1.247858464      0.951168180
 H        5.577321561     -1.477364886      0.656571110
 C        3.789310817     -0.391566878      0.183465820
 H        4.177308302      0.057664875     -0.724863694
 C        2.007760725      1.903031271     -0.611494771
 C        1.463978400      3.635434942     -2.063997047
 C        2.565454282      4.389930022     -1.664320483
 H        2.761033103      5.362329386     -2.105996633
 C        3.394620754      3.862397710     -0.670992952
 H        4.248956303      4.432851816     -0.312908148
 C        3.129355545      2.617628624     -0.130452828
 H        3.754938680      2.208239864      0.655643822
 C        0.499440417      4.131373266     -3.102599427
 H        0.375939151      3.384702078     -3.892115896
 H        0.833965596      5.070203425     -3.550168443
 H       -0.486585595      4.291479410     -2.654803062
 C        2.010974376     -2.130014819      3.624171997
 H        2.665462035     -2.827404942      4.151834423
 H        1.103581574     -2.661599396      3.321310004
 H        1.709845681     -1.342761763      4.323343061
 C       -1.344954806     -2.064166871      0.589665257
 N       -0.212899195     -1.716691081     -0.137008380
 N       -1.563100189     -1.343315838      1.703083870
 C       -2.670477916     -1.546466598      2.433399645
 C       -3.600361037     -2.524290690      2.096985729
 H       -4.485431645     -2.672824246      2.707973564
 N        1.504172471     -2.262102133     -1.534233364
 C       -3.371943757     -3.297662559      0.955521928
 H       -4.088432475     -4.060011143      0.658375430
 C       -2.245136859     -3.069194563      0.188339959
 H       -2.054740245     -3.628112822     -0.722016180
 C        0.639362187     -2.692492679     -0.602408279
 C        2.408435153     -3.095613833     -2.056249278
 C        2.504335765     -4.427676484     -1.657996503
 H        3.244998046     -5.086635961     -2.100759927
 C        1.630927536     -4.878484323     -0.664702961
 H        1.692261317     -5.904420677     -0.308013703
 C        0.690136495     -4.021943809     -0.122879129
 H        0.020512064     -4.356395948      0.662413222
 C        3.321575275     -2.511993733     -3.095729521
 H        2.737529198     -2.032509106     -3.886422357
 H        3.966390099     -3.272988437     -3.541527444
 H        3.953850672     -1.737940696     -2.649302449
 C       -2.839386367     -0.666848701      3.638076891
 H       -3.775656975     -0.873869243      4.161194891
 H       -2.829256883      0.386190302      3.340385849
 H       -2.011850032     -0.815453219      4.339816444
119
10a (PBE0/DGDZVP, AIM)
 N       -1.172756375     -0.630080852     -1.624237000
 C       -1.980710173      0.208209917     -2.417908600
 Li       2.379531883      0.004441214      0.000987968
 N       -3.071694672      0.724663633     -1.863198475
 C       -3.831188396      1.567153560     -2.574966566
 C       -3.538040235      1.907932246     -3.895334077
 H       -4.178891907      2.592339164     -4.444263253
 N        0.047014016     -2.574697575     -1.374815124
 C       -2.401934591      1.353621359     -4.486143860
 H       -2.134870587      1.601440504     -5.511124027
 C       -1.604458143      0.500872056     -3.742385501
 H       -0.703235801      0.061555304     -4.160380519
 C       -5.037630623      2.111456356     -1.864216781
 H       -4.733684981      2.574553797     -0.921467975
 H       -5.721484842      1.295458302     -1.609313027
 H       -5.574931055      2.844857923     -2.471047765
 C       -0.898143800     -1.898536704     -2.058833071
 C       -0.307704072     -4.510292863     -2.749838062
 H       -0.054283054     -5.538947055     -2.986656682
 C        0.320703839     -3.846542358     -1.702567785
 C       -1.290684594     -3.816664899     -3.463017760
 H       -1.828151987     -4.305059707     -4.273043139
 C       -1.601817628     -2.516908033     -3.125961740
 H       -2.388446165     -1.984348611     -3.647570527
 C        1.343522900     -4.548138107     -0.854239747
 H        2.276024326     -3.977715772     -0.805858198
 H        1.568174353     -5.545671840     -1.239942602
 H        0.967988397     -4.650471006      0.169526117
 N       -1.168494731     -1.089866109      1.361440302
 C       -1.968344491     -2.203525112      1.038283218
 N       -3.054703478     -1.995099937      0.302613347
 C       -3.806118619     -3.040770966     -0.065302627
 C       -3.509856821     -4.348868455      0.317316798
 H       -4.144556987     -5.173089691      0.003937331
 N        0.056214786      0.100973791      2.916114216
 C       -2.378721517     -4.568855597      1.104351214
 H       -2.109368519     -5.575600941      1.416246385
 C       -1.589195861     -3.490561748      1.464818300
 H       -0.692289183     -3.621929317      2.063357044
 C       -5.007065245     -2.712978739     -0.906216404
 H       -4.696578490     -2.151130680     -1.791454560
 H       -5.691004127     -2.067317708     -0.346201569
 H       -5.545924310     -3.611015381     -1.219205114
 C       -0.893982186     -0.825152334      2.676183643
 C       -0.305580398     -0.105109037      5.280390115
 H       -0.052340463      0.208555451      6.288326018
 C        0.328923939      0.459272096      4.180004666
 C       -1.294108222     -1.064903141      5.039981134
 H       -1.836755022     -1.513288946      5.869444389
 C       -1.604270793     -1.428831982      3.747339796
 H       -2.395525281     -2.142379697      3.549172240
 C        1.358570446      1.538951365      4.359277445
 H        2.288972965      1.288084709      3.841005957
 H        1.585077201      1.705643262      5.415314211
 H        0.988950277      2.477963550      3.933464722
 N       -1.172519039      1.720963018      0.263866429
 C       -1.978742089      1.991488286      1.387235724
 N       -3.066967129      1.250106420      1.563372186
 C       -3.824487118      1.447975366      2.649780757
 C       -3.532216385      2.426503338      3.599765729
 H       -4.171305543      2.561608317      4.467940607
 N        0.051878000      2.479975731     -1.541757926
 C       -2.399069377      3.218039936      3.408641078
 H       -2.132597464      3.985929349      4.131599156
 C       -1.603598568      2.997761641      2.297348630
 H       -0.704699024      3.581554263      2.121004989
 C       -5.028587561      0.557943636      2.772238955
 H       -4.724565717     -0.488920100      2.688201528
 H       -5.723170801      0.752451206      1.948567137
 H       -5.554734900      0.707831812      3.718558692
 C       -0.898765789      2.730729138     -0.618796634
 C       -0.311158279      4.634615612     -2.536419449
 H       -0.058327688      5.354040248     -3.309044331
 C        0.324013300      3.399552522     -2.480121064
 C       -1.299937004      4.901696154     -1.584000172
 H       -1.842981920      5.844102937     -1.606363525
 C       -1.609755408      3.959939936     -0.626565395
 H       -2.401065952      4.141833709      0.091229697
 C        1.353589460      3.020008152     -3.506800547
 H        2.285888868      2.698922929     -3.032516685
 H        1.576474498      3.853168784     -4.177972467
 H        0.985871206      2.181670112     -4.108173797
 C        3.085976446     -1.236177612     -2.040138265
 H        2.205512717     -1.685966478     -1.573781113
 C        4.370507608     -1.550145724     -1.609618854
 H        4.514804158     -2.211179973     -0.758533808
 C        5.471737100     -1.038996755     -2.284372029
 H        6.475785629     -1.290739507     -1.952362672
 C        3.091338493     -1.160400764      2.089340017
 H        2.202864857     -0.543429273      2.248077465
 C        4.368120553     -0.611476546      2.138658078
 H        4.497681241      0.458316089      2.283548375
 C        5.481354685     -1.435105019      2.029969548
 H        6.479266610     -1.006426451      2.076048186
 C        3.091649369      2.393220206     -0.047623681
 H        2.204962447      2.221474158     -0.663685411
 C        4.370063607      2.158036527     -0.541880466
 H        4.502771699      1.745106994     -1.538935289
 C        5.480720201      2.475774334      0.229410181
 H        6.479938030      2.298543893     -0.160288639
 C        4.036928685      3.253525727      1.991227354
 H        3.908392510      3.684886032      2.980774157
 C        5.313859343      3.030291928      1.490191725
 H        6.183724662      3.289796652      2.088727754
 C        2.926851492      2.931933515      1.224502316
 H        1.923839060      3.108684712      1.602158423
 C        2.930781851     -2.531367637      1.915513710
 H        1.929047958     -2.949413642      1.874951237
 C        4.043357998     -3.352964159      1.812230768
 H        3.918033204     -4.425617561      1.687672948
 C        5.318646439     -2.804242621      1.875464052
 H        6.190493104     -3.449838765      1.802333233
 C        2.905615329     -0.398105202     -3.135897112
 H        1.897709240     -0.156429508     -3.460957154
 C        4.006366254      0.107532305     -3.811451138
 H        3.865736231      0.753535967     -4.674407096
 C        5.289297470     -0.218474055     -3.388244089
 H        6.151766431      0.171841892     -3.923090308
 Ge      -0.224815996     -0.000667536     -0.000747412
83
11 (PBE0/DGDZVP, AIM)
 C        1.146108654     -2.251626445      0.668071576
 N        1.417473674     -1.126251225     -0.094645579
 Li      -0.000957534      0.002364998      1.507110474
 N        0.359421863     -2.040615387      1.738472106
 C       -0.037850042     -3.073223068      2.497138442
 C        0.373912825     -4.376406759      2.235979970
 H        0.041144335     -5.194010671      2.868058365
 N        2.747759803      0.132452233     -1.433329190
 C        1.212768800     -4.604251702      1.142314337
 H        1.541233844     -5.613709852      0.905472466
 C        1.602637276     -3.543448670      0.345375249
 H        2.227830927     -3.690552489     -0.529627023
 C        2.692476857     -0.840744303     -0.504686318
 C        3.920931090      0.549236887     -1.918724604
 C        5.129970519      0.007871714     -1.487494339
 H        6.071392397      0.358640963     -1.898824619
 C        5.089927147     -0.984110512     -0.503151936
 H        6.015314108     -1.413330089     -0.124891183
 C        3.879111858     -1.420908204      0.001873151
 H        3.839215576     -2.176529986      0.779307518
 C        3.860459704      1.640557540     -2.947833227
 H        3.174558304      1.364788025     -3.754096225
 H        4.844601681      1.848455052     -3.374082723
 H        3.475297191      2.560815938     -2.497010396
 C       -0.940017569     -2.739141538      3.649418472
 H       -1.246548195     -3.634302386      4.195328867
 H       -1.834876189     -2.222582044      3.289457163
 H       -0.433482905     -2.064701668      4.347843650
 C       -2.524790361      0.133495478      0.663473037
 N       -1.683751586     -0.664015560     -0.097055385
 N       -1.951575626      0.710185179      1.734972991
 C       -2.649931064      1.569860640      2.491982054
 C       -3.984030444      1.863630310      2.227588590
 H       -4.527790448      2.560126039      2.858420127
 N       -1.256752087     -2.445489573     -1.434992944
 C       -4.597587122      1.250502075      1.132434503
 H       -5.635726166      1.469648180      0.893196733
 C       -3.871204066      0.382869970      0.337500034
 H       -4.308686042     -0.085575899     -0.538457716
 C       -2.072711030     -1.911463377     -0.506855296
 C       -1.480927000     -3.670284249     -1.919964160
 C       -2.553783934     -4.447496024     -1.488928240
 H       -2.719728231     -5.438446453     -1.900025719
 C       -3.393858728     -3.917161713     -0.505275464
 H       -4.228027634     -4.504496499     -0.127315217
 C       -3.168151344     -2.649736390     -0.000642519
 H       -3.803402866     -2.237796451      0.776365991
 C       -0.504853314     -4.162452238     -2.948884248
 H       -0.403627525     -3.431675158     -3.756566694
 H       -0.814071167     -5.120442487     -3.373252661
 H        0.485372692     -4.284832388     -2.498415801
 C       -1.912907216      2.184727603      3.646154105
 H       -2.537135669      2.896486900      4.191167126
 H       -1.018230522      2.703110615      3.288341975
 H       -1.582135182      1.409055057      4.344828070
 C        1.378650247      2.119265832      0.664338480
 N        0.267484758      1.789833701     -0.096550864
 N        1.589485205      1.335775184      1.737087668
 C        2.683158728      1.509957045      2.494264348
 C        3.606545442      2.516325562      2.228527752
 H        4.481781725      2.638231596      2.859280167
 N       -1.489777352      2.310112581     -1.433516836
 C        3.383717485      3.353763116      1.132770483
 H        4.093929425      4.141802916      0.892822621
 C        2.268998593      3.159393169      0.337818881
 H        2.082928416      3.771850164     -0.538763956
 C       -0.618114445      2.750477663     -0.506826206
 C       -2.438836677      3.116540073     -1.918119676
 C       -2.574400913      4.434728591     -1.488327169
 H       -3.349918268      5.073694021     -1.899162329
 C       -1.693677967      4.897905657     -0.506347370
 H       -1.784235344      5.914539551     -0.129646886
 C       -0.708599468      4.068894155     -0.001997975
 H       -0.032671494      4.413682439      0.773369636
 C       -3.355460960      2.516870837     -2.944835735
 H       -2.775212429      2.060061445     -3.751780048
 H       -4.028834707      3.264309454     -3.370662000
 H       -3.958503056      1.723476827     -2.491679518
 C        2.845228870      0.565600403      3.649788621
 H        3.774061934      0.749357255      4.194555527
 H        2.844936151     -0.468868974      3.293325174
 H        2.008249547      0.669564391      4.348269384
 Sn       0.001360505     -0.000619259     -1.561941614
119
11a (PBE0/DGDZVP, AIM)
 Sn      -0.137753447     -0.000073975      0.001199562
 N       -1.217623975      0.703195547      1.783089422
 C       -2.009948206     -0.088167683      2.622663857
 Li       2.678514028      0.009653493      0.005960959
 N       -3.002956441     -0.770779790      2.055030726
 C       -3.766807317     -1.567841718      2.811199731
 C       -3.577895029     -1.705317670      4.187190417
 H       -4.223684708     -2.354962887      4.771200012
 N       -0.079997267      2.617355807      1.268571589
 C       -2.536174614     -0.996260395      4.784868867
 H       -2.345247092     -1.089170066      5.851932220
 C       -1.733640517     -0.184241548      4.000998111
 H       -0.903402054      0.369936832      4.429720124
 C       -4.851758872     -2.311294096      2.085494407
 H       -4.406672761     -3.042137042      1.403252205
 H       -5.434904617     -1.618147884      1.473303557
 H       -5.519711039     -2.835460687      2.774022531
 C       -0.977022728      2.011381996      2.076896219
 C       -0.400747356      4.700259431      2.407658781
 H       -0.158859319      5.754139630      2.502621718
 C        0.189352356      3.921139342      1.418508898
 C       -1.332611815      4.084288345      3.250576357
 H       -1.837486520      4.662630161      4.021617899
 C       -1.633983741      2.747036269      3.098663243
 H       -2.378984931      2.272817798      3.727108900
 C        1.162745844      4.513951420      0.439787545
 H        2.109875302      3.965226861      0.447584765
 H        1.368593000      5.563615288      0.663422648
 H        0.752229317      4.446579452     -0.572610710
 N       -1.216539855      1.190221002     -1.501232669
 C       -2.012127977      2.311516551     -1.238857487
 N       -3.010262331      2.159149398     -0.370010958
 C       -3.776949094      3.211428930     -0.061062049
 C       -3.586301718      4.472542274     -0.627818428
 H       -4.234688303      5.302088536     -0.360199445
 N       -0.070764947     -0.208749850     -2.897881298
 C       -2.539559237      4.637714136     -1.534488734
 H       -2.347160581      5.608888942     -1.985595913
 C       -1.733965744      3.554056276     -1.842139141
 H       -0.899893630      3.649917994     -2.531613710
 C       -4.866684893      2.953261231      0.940137401
 H       -4.426542245      2.743982202      1.920122971
 H       -5.437551614      2.066811974      0.651317269
 H       -5.544771392      3.805370251      1.035676438
 C       -0.970493876      0.791997956     -2.780299002
 C       -0.379396943     -0.261430382     -5.272788394
 H       -0.131266046     -0.703849573     -6.232421510
 C        0.206283033     -0.728356988     -4.101138666
 C       -1.314410483      0.774042861     -5.163955859
 H       -1.815828385      1.152541931     -6.052327305
 C       -1.622993539      1.309050854     -3.930731585
 H       -2.370053964      2.088813645     -3.836928488
 C        1.183458450     -1.869162186     -4.121156325
 H        2.124310400     -1.587572832     -3.637778912
 H        1.401343595     -2.194138200     -5.141509837
 H        0.769729532     -2.716639847     -3.565560007
 N       -1.207658234     -1.900546059     -0.282129995
 C       -1.999715309     -2.234776261     -1.386681469
 N       -3.000164555     -1.409068598     -1.689329400
 C       -3.763502007     -1.667771782     -2.757461850
 C       -3.566863075     -2.786302343     -3.568707374
 H       -4.212660210     -2.969529098     -4.422833808
 N       -0.066462094     -2.408827427      1.631644047
 C       -2.518014129     -3.651405146     -3.257835711
 H       -2.321306473     -4.525641639     -3.874858384
 C       -1.716087390     -3.376003240     -2.162863148
 H       -0.880596785     -4.018915073     -1.900510197
 C       -4.857723620     -0.676040478     -3.032401949
 H       -4.421489354      0.285224505     -3.321030752
 H       -5.440739802     -0.501211772     -2.124202204
 H       -5.524237939     -1.012811430     -3.830735257
 C       -0.961682938     -2.809260460      0.702398659
 C       -0.374414091     -4.441287415      2.861791383
 H       -0.127672517     -5.051195828      3.725118542
 C        0.208497703     -3.191356253      2.683661325
 C       -1.305030234     -4.866374837      1.907097263
 H       -1.804430770     -5.826333271      2.020935031
 C       -1.611700722     -4.065715864      0.826737066
 H       -2.355569795     -4.375523277      0.101786672
 C        1.178159513     -2.636182378      3.687805704
 H        2.114288486     -2.338006736      3.205548083
 H        1.406954006     -3.363637119      4.470545614
 H        0.750883762     -1.743375632      4.155415540
 C        3.039433815      1.417290886      2.214650852
 H        2.057530670      1.783208899      1.914682034
 C        4.167291648      1.689474251      1.434975471
 H        4.075169621      2.277524221      0.522871883
 C        5.429112137      1.248095065      1.845367752
 H        6.301424636      1.470430775      1.236403534
 C        3.042798990      1.204022733     -2.320342879
 H        2.066135992      0.749216806     -2.485226222
 C        4.180253734      0.406408324     -2.165890645
 H        4.100632974     -0.678526711     -2.216600494
 C        5.435358757      0.997727878     -1.991642044
 H        6.315485458      0.369976210     -1.879645542
 C        3.051610559     -2.617058690      0.111787478
 H        2.068504473     -2.544730611      0.576801222
 C        4.175853255     -2.073728913      0.739989135
 H        4.079546679     -1.579341560      1.705649099
 C        5.439564552     -2.203492435      0.155600684
 H        6.309203542     -1.784390854      0.654844934
 C        4.457773450     -3.423269220     -1.684447930
 H        4.569134214     -3.953803861     -2.626597867
 C        5.581181803     -2.883374575     -1.051435204
 H        6.564325714     -2.997463762     -1.501048722
 C        3.197402098     -3.285785933     -1.108136895
 H        2.323290772     -3.708159650     -1.595207283
 C        3.166840910      2.597158350     -2.293693417
 H        2.282228422      3.215702836     -2.414292849
 C        4.418658594      3.185158518     -2.130308142
 H        4.513054026      4.267990237     -2.121830352
 C        5.555204227      2.385078883     -1.980746385
 H        6.531618486      2.847183641     -1.858996257
 C        3.179921198      0.695203706      3.404465266
 H        2.302837997      0.484385988      4.009505873
 C        4.438416834      0.264994971      3.817551107
 H        4.545520590     -0.285516347      4.748666031
 C        5.565317545      0.543029950      3.038473226
 H        6.546996588      0.210760878      3.366570534
