4
Al2H2 MP2
Al       0.000000000      0.000000000      0.000000000
Al       0.000000000      0.000000000      2.651000000
H        0.000000000      1.394000000     -0.810000000
H        0.000000000     -1.394000000      3.461000000

4
Al2H2 CCSD
Al       0.000000000      0.000030100     -0.003188420
Al       0.000000000     -0.000030100      2.654188420
H        0.000000000      1.398340030     -0.816677220
H        0.000000000     -1.398340030      3.467677210

4
Al2H2 CCSD(T)
Al      -0.000500530      0.009454640     -0.001410700
Al       0.000500530     -0.009454640      2.652410700
H        0.014466900      1.418510540     -0.795996800
H       -0.014466900     -1.418510540      3.446996800

4
Al2H2 TPSS
Al      -0.000000030      0.000037080      0.002530540
Al       0.000000030     -0.000037090      2.648469430
H       -0.000000060      1.399516730     -0.818236530
H        0.000000060     -1.399516710      3.469236560

4
Al2H2 TPSS-D3
Al      -0.000000040     -0.000573250      0.003436960
Al       0.000000050      0.000573250      2.647563030
H       -0.000000090      1.398877800     -0.816565610
H        0.000000090     -1.398877780      3.467565620

4
Al2H2 TPSS-D4
Al      -0.000000060     -0.001340130      0.004270960
Al       0.000000070      0.001340130      2.646729020
H       -0.000000130      1.397945580     -0.815558110
H        0.000000130     -1.397945550      3.466558130

4
Al2H2 TPSS-NL
Al      -0.000000080     -0.000917760      0.007736990
Al       0.000000090      0.000917760      2.643262990
H       -0.000000180      1.397013070     -0.814345720
H        0.000000170     -1.397013040      3.465345740

4
Al2H2 B3LYP
Al       0.000000280     -0.005435050     -0.012885100
Al       0.000000150      0.005434830      2.663885030
H        0.000002100      1.404336270     -0.820301730
H        0.000001710     -1.404336500      3.471301620

4
Al2H2 B3LYP-D3
Al       0.000001220     -0.008315920     -0.010858410
Al       0.000000520      0.008315620      2.661858390
H        0.000004220      1.402635570     -0.815041640
H        0.000002550     -1.402635950      3.466041450

4
Al2H2 M06-2X
Al       0.000003080     -0.015086890     -0.009059930
Al       0.000001980      0.015086440      2.660059780
H        0.000006850      1.396259650     -0.795493220
H        0.000004270     -1.396260140      3.446492930

4
Al2H2 M06-2X-D3
Al       0.000003350     -0.014937270     -0.009271730
Al       0.000002490      0.014936560      2.660271690
H        0.000007360      1.396733410     -0.795434990
H        0.000005350     -1.396734190      3.446434810

4
Ga2H2 MP2
Ga 0.000 0.000 0.000
Ga 0.000 0.000 2.554
H 0.000 1.350 -0.850
H 0.000 -1.350 3.404

4
In2H2 MP2
In 0.000 0.000 0.000
In 0.000 0.000 2.974
H 0.000 1.552 -0.884
H 0.000 -1.552 3.858

4
Tl2H2 MP2
Tl 0.000 0.000 0.000
Tl 0.000 0.000 3.166
H 0.000 1.592 -0.933
H 0.000 -1.592 4.099

10
Al2Me2 MP2
Al 0.000 0.000 1.988
Al 0.000 2.336 3.372
C 0.000 0.000 0.000
C 0.000 2.336 5.360
H 0.000 -1.010 -0.413
H 0.877 0.520 -0.393
H -0.877 0.520 -0.393
H 0.000 3.345 5.773
H 0.877 1.816 5.753
H -0.877 1.816 5.753

10
Al2Me2 CCSD
Al       0.002976190     -0.001789030      1.984342590
Al      -0.001993650      2.339097330      3.375658250
C        0.010834680      0.000214080     -0.004849300
C       -0.011487430      2.335450980      5.364889710
H        0.018067890     -1.011339850     -0.418074730
H        0.887510920      0.523865980     -0.398805100
H       -0.868440720      0.514171060     -0.405702160
H       -0.031490700      3.346532700      5.778840690
H        0.874850810      1.833046440      5.765049860
H       -0.880827930      1.799750330      5.75865008

10
Al2Me2 CCSD(T)
Al       0.015324550      0.006901520      1.990034520
Al      -0.016954080      2.327241830      3.369999850
C        0.014649710     -0.002101790     -0.001029920
C       -0.014487600      2.338075620      5.361017210
H        0.028154290     -1.016193400     -0.411611210
H        0.886692510      0.529727430     -0.399274680
H       -0.872211720      0.505768060     -0.397859680
H       -0.028315540      3.352497940      5.770775490
H        0.873014550      1.831147940      5.757629820
H       -0.885866540      1.805935080      5.760318480

10
Al2Me2 TPSS
Al      -0.000000010      0.010654450      1.986459880
Al      -0.000000060      2.325162440      3.373539550
C        0.000000050     -0.004448000     -0.010877220
C       -0.000000050      2.340246770      5.370876950
H        0.000000070     -1.020386300     -0.424656560
H        0.881470250      0.516432410     -0.411334920
H       -0.881470110      0.516432420     -0.411334960
H       -0.000000060      3.356179530      5.784682200
H        0.881473130      1.819363160      5.771322530
H       -0.881473220      1.819363130      5.771322530

10
Al2Me2 TPSS-D3
Al      -0.000000110      0.009287740      1.995787120
Al      -0.000000160      2.326529060      3.364212710
C        0.000000090     -0.002138450     -0.002262650
C       -0.000000070      2.337937660      5.362262790
H        0.000000090     -1.016271060     -0.421060500
H        0.881363610      0.521047950     -0.400641610
H       -0.881363310      0.521048030     -0.400641790
H       -0.000000110      3.352066130      5.781069250
H        0.881362830      1.814746530      5.760637290
H       -0.881362870      1.814746420      5.760637370

10
Al2Me2 TPSS-D4
Al      -0.000000090      0.009573310      1.997633350
Al      -0.000000190      2.326247270      3.362366210
C        0.000000120     -0.001316140      0.002580180
C       -0.000000100      2.337114370      5.357419770
H        0.000000100     -1.014887470     -0.416524890
H        0.881324760      0.522306440     -0.394378160
H       -0.881324390      0.522306540     -0.394378310
H       -0.000000130      3.350680830      5.776535540
H        0.881324030      1.813487510      5.754373080
H       -0.881324130      1.813487430      5.754373200

10
Al2Me2 TPSS-NL
Al      -0.000000140      0.011341170      1.996750200
Al      -0.000000250      2.324479220      3.363249400
C        0.000000120     -0.000510790      0.003972930
C       -0.000000100      2.336308970      5.356027080
H        0.000000110     -1.015031180     -0.414765690
H        0.882087900      0.523692940     -0.392974940
H       -0.882087470      0.523693060     -0.392975170
H       -0.000000120      3.350824680      5.774776310
H        0.882087310      1.812101050      5.752969830
H       -0.882087380      1.812100960      5.752970010

10
Al2Me2 B3LYP
Al      -0.000000190     -0.011766360      1.975985790
Al      -0.000000230      2.347574640      3.384014160
C        0.000000160     -0.005191530     -0.018057070
C       -0.000000130      2.340990920      5.378057120
H        0.000000320     -1.017687680     -0.430171160
H        0.879183590      0.513910370     -0.414084420
H       -0.879183170      0.513910220     -0.414084830
H       -0.000000100      3.353485030      5.790176190
H        0.879183250      1.821887110      5.774082060
H       -0.879183480      1.821887100      5.774082120

10
Al2Me2 B3LYP-D3
Al      -0.000000010     -0.013463960      1.990795150
Al      -0.000000060      2.349269530      3.369204890
C        0.000000280     -0.001514010     -0.004543200
C       -0.000000050      2.337313680      5.364543300
H        0.000000490     -1.011175310     -0.424716400
H        0.878944560      0.520560340     -0.398490300
H       -0.878944010      0.520560070     -0.398490590
H       -0.000000010      3.346973600      5.784719810
H        0.878944130      1.815238070      5.758488880
H       -0.878944340      1.815238180      5.758488790

10
Al2Me2 M06-2X
Al       0.000000160     -0.032371090      2.001288280
Al      -0.000000480      2.368174570      3.358712340
C        0.000000690      0.004956960      0.020270100
C       -0.000000160      2.330842000      5.339730460
H        0.000000830     -0.998078750     -0.410986570
H        0.877937690      0.531464300     -0.364493420
H       -0.877936260      0.531464160     -0.364493750
H        0.000000190      3.333876620      5.770989660
H        0.877936760      1.804333440      5.724492500
H       -0.877937100      1.804333860      5.724493030

10
Al2Me2 M06-2X-D3
Al       0.000000230     -0.032382120      2.001196300
Al      -0.000000530      2.368185480      3.358804440
C        0.000000860      0.004761130      0.020151120
C       -0.000000080      2.331037700      5.339849580
H        0.000001260     -0.998131170     -0.411399180
H        0.877932440      0.531423190     -0.364436950
H       -0.877930780      0.531422700     -0.364437510
H        0.000000500      3.333928910      5.771402470
H        0.877931400      1.804374420      5.724436220
H       -0.877931730      1.804375160      5.724436860

10
Ga2Me2 MP2
Ga 0.000 0.000 1.991
Ga 0.000 2.194 3.398
C 0.000 0.000 0.000
C 0.000 2.194 5.389
H 0.000 -1.013 -0.399
H 0.879 0.521 -0.384
H -0.879 0.521 -0.384
H 0.000 3.208 5.789
H 0.879 1.674 5.774
H -0.879 1.674 5.774

10
In2Me2 MP2
In 0.000 0.000 2.207
In 0.000 2.606 3.734
C 0.000 0.000 0.000
C 0.000 2.606 5.941
H 0.000 -1.018 -0.389
H 0.881 0.516 -0.385
H -0.881 0.516 -0.385
H 0.000 3.624 6.331
H 0.881 2.090 6.326
H -0.881 2.090 6.326

10
Tl2Me2 MP2
Tl 0.000 0.000 2.284
Tl 0.000 2.729 3.932
C 0.000 0.000 0.000
C 0.000 2.729 6.216
H 0.000 -1.022 -0.378
H 0.884 0.514 -0.379
H -0.884 0.514 -0.379
H 0.000 3.751 6.594
H 0.884 2.215 6.595
H -0.884 2.215 6.595

16
Al2(NH2)2(Ph3)2 MP2
Al      -0.438232000      0.656717000      0.352612000
Al       0.617513000     -0.917257000      2.171743000
P        1.638994000      0.040291000     -1.186513000
H        2.025261000      0.891548000     -2.243070000
H        1.916069000     -1.173003000     -1.846704000
H        2.823211000      0.121149000     -0.435484000
P       -1.647324000     -0.542708000      3.496735000
H       -2.113158000      0.557381000      4.245357000
H       -2.073587000     -1.541725000      4.396031000
H       -2.719838000     -0.627230000      2.593677000
N       -1.720949000      0.255424000     -0.871333000
H       -1.728377000     -0.471148000     -1.569770000
H       -2.648856000      0.642767000     -0.791554000
N        1.739643000     -0.587133000      3.560994000
H        1.636054000      0.090871000      4.299662000
H        2.700937000     -0.891471000      3.530880000

16
Al2(NH2)2(PH3)2 TPSS
Al      -0.276627520      0.799955750      0.348558890
Al       0.726667980     -0.763317450      2.211811550
P        1.609906780      0.002851080     -1.287404310
H        1.921020810      0.796426360     -2.425987830
H        1.864567840     -1.246689310     -1.918712960
H        2.855791960      0.127670790     -0.633574580
P       -1.627932530     -0.563488220      3.354202590
H       -2.283085480      0.427924090      4.137834190
H       -2.076826340     -1.673379050      4.117597700
H       -2.576625260     -0.637735580      2.311655620
N       -1.743927100      0.259614000     -0.601295500
H       -1.852907250     -0.514487120     -1.246135480
H       -2.612842310      0.780745250     -0.561693420
N        1.767931760     -0.528205660      3.685700460
H        1.553439690     -0.019077300      4.535193100
H        2.758807860     -0.744334680      3.675513710

16
Al2(NH2)2(PH3)2 TPSS-D3
Al      -0.158858900      0.950183930      0.346840770
Al       0.808255140     -0.632248110      2.220680370
P        1.569897350     -0.054254470     -1.323288360
H        1.851772950      0.631907630     -2.537829240
H        1.710742610     -1.361108700     -1.867565370
H        2.856979720      0.044855820     -0.750156370
P       -1.606239030     -0.623166550      3.237020150
H       -2.375456560      0.268620610      4.037268310
H       -2.000623140     -1.810486170      3.905465600
H       -2.475680700     -0.692472410      2.127254030
N       -1.709811100      0.354863800     -0.435353440
H       -1.862525450     -0.427263220     -1.061823140
H       -2.554204930      0.915620790     -0.399296210
N        1.751268780     -0.445301560      3.764657490
H        1.445300150     -0.039637670      4.641327200
H        2.756544050     -0.575640760      3.798062080

16
Al2(NH2)2(PH3)2 TPSS-D4
Al      -0.165920310      0.983333920      0.382585290
Al       0.874954030     -0.603821020      2.198612790
P        1.550589860     -0.008702860     -1.279815430
H        1.839246160      0.638434110     -2.515850070
H        1.680179670     -1.330284280     -1.786257930
H        2.837063850      0.098181660     -0.708764180
P       -1.524132580     -0.620949870      3.211020820
H       -2.282857440      0.279802670      4.009589540
H       -1.936374370     -1.802558150      3.880240520
H       -2.391242440     -0.679733520      2.099342820
N       -1.705991070      0.369177500     -0.403106900
H       -1.838178640     -0.389392870     -1.062009630
H       -2.562827480      0.908902510     -0.349816450
N        1.812848890     -0.443305600      3.746417270
H        1.495456500     -0.075598670      4.635314780
H        2.819640480     -0.558255990      3.780224700

16
Al2(NH2)2(PH3)2 TPSS-NL
Al      -0.181978780      0.936110690      0.383817790
Al       0.850418790     -0.634687300      2.206330740
P        1.560214430      0.006462420     -1.274110630
H        1.850624900      0.692472100     -2.488939970
H        1.726304030     -1.299362080     -1.813309600
H        2.837283980      0.125586350     -0.681983300
P       -1.529576560     -0.596838710      3.228973700
H       -2.268588740      0.328493050      4.019270460
H       -1.972454550     -1.763890750      3.906643490
H       -2.394269010     -0.643033090      2.112445940
N       -1.712448820      0.334514940     -0.424603870
H       -1.842720190     -0.429138180     -1.079565120
H       -2.570566930      0.874376310     -0.373910400
N        1.813230010     -0.476359410      3.737414610
H        1.517306940     -0.083863450      4.624243590
H        2.819675650     -0.605613370      3.755010650

46
Al2(NMe2)2(PMe3)2 MP2
Al       0.884782000     -0.643722000     -0.795401000
Al      -0.788010000      0.898901000      0.389283000
P        2.910493000      0.637031000     -0.065183000
P       -2.691046000     -0.734472000      0.123320000
C        3.468544000      0.807434000      1.673398000
H        3.726838000     -0.174523000      2.066454000
H        4.336952000      1.464237000      1.743456000
H        2.645468000      1.209602000      2.261296000
C        2.730137000      2.377958000     -0.594439000
H        3.629487000      2.946949000     -0.360020000
H        2.547483000      2.408226000     -1.667004000
H        1.876032000      2.823113000     -0.086824000
C        4.464629000      0.133962000     -0.898542000
H        4.717988000     -0.880717000     -0.594735000
H        4.309816000      0.138459000     -1.976009000
H        5.287217000      0.802911000     -0.645289000
C       -4.278672000     -0.346589000      0.950341000
H       -4.749573000      0.500814000      0.455177000
H       -4.952370000     -1.203015000      0.922112000
H       -4.084413000     -0.072636000      1.985752000
C       -3.229643000     -1.323323000     -1.524515000
H       -2.358833000     -1.718734000     -2.044734000
H       -3.993945000     -2.095931000     -1.430220000
H       -3.623718000     -0.490413000     -2.104193000
C       -2.157007000     -2.275180000      0.945122000
H       -2.063878000     -2.089919000      2.013887000
H       -2.873220000     -3.078456000      0.773490000
H       -1.172761000     -2.545769000      0.557960000
N       -1.634207000      2.484285000      0.033306000
N        1.183522000     -2.316942000     -0.069439000
C       -2.757528000      2.717288000     -0.844814000
H       -2.460655000      3.240252000     -1.764838000
H       -3.217943000      1.776811000     -1.146957000
H       -3.529893000      3.332051000     -0.362569000
C       -1.035527000      3.742558000      0.428904000
H       -0.653039000      4.311230000     -0.430865000
H       -1.759657000      4.387889000      0.942855000
H       -0.205058000      3.573925000      1.116769000
C        1.657198000     -2.609126000      1.263952000
H        1.745728000     -1.694766000      1.849061000
H        0.963078000     -3.273505000      1.802548000
H        2.633943000     -3.116385000      1.261295000
C        0.988627000     -3.536355000     -0.821742000
H        0.256693000     -4.204241000     -0.340427000
H        0.627832000     -3.315673000     -1.827335000
H        1.917730000     -4.114617000     -0.922929000

46
Al2(NMe2)2(PMe3)2 TPSS
Al       0.831266790     -0.726369810     -0.619413140
Al      -0.905479560      0.799500120      0.549805200
P        2.922696680      0.675027420     -0.104927390
P       -2.870158860     -0.752190000      0.062372990
C        3.620352690      1.005762500      1.582080030
H        3.892639120      0.056754300      2.051211710
H        4.504539090      1.651410540      1.532990020
H        2.848490120      1.481169880      2.192260120
C        2.721982300      2.378601370     -0.788375510
H        3.644846450      2.957492150     -0.683396670
H        2.451381920      2.310843550     -1.844887930
H        1.912487190      2.887597010     -0.259717550
C        4.414922090      0.056505640     -1.009298100
H        4.688691500     -0.927244060     -0.618435710
H        4.171965070     -0.053182020     -2.069379860
H        5.264451690      0.738297880     -0.898983490
C       -4.497683230     -0.355217610      0.849734950
H       -4.918629240      0.540802230      0.386191230
H       -5.205054000     -1.183537000      0.740694030
H       -4.341708220     -0.150198520      1.911986090
C       -3.366059420     -1.239718470     -1.653650540
H       -2.478347180     -1.607643290     -2.173640680
H       -4.141389100     -2.013825430     -1.638516570
H       -3.739727540     -0.364088700     -2.191074020
C       -2.420725690     -2.365523810      0.833789480
H       -2.404710470     -2.247162560      1.920102730
H       -3.136341830     -3.147543310      0.562163030
H       -1.413952460     -2.642677190      0.505638390
N       -1.604233500      2.455927470      0.137448210
N        1.277839120     -2.370678120      0.118872610
C       -2.655577450      2.799277770     -0.803960620
H       -2.268808780      3.369891770     -1.667642110
H       -3.128969940      1.895442930     -1.199815520
H       -3.440056620      3.419895050     -0.334715050
C       -0.991798500      3.652629790      0.698826610
H       -0.526478140      4.288380000     -0.076526480
H       -1.731497660      4.279384630      1.227216070
H       -0.215780620      3.375197820      1.422918030
C        1.794937870     -2.617310980      1.455009380
H        1.765678970     -1.699090480      2.048879840
H        1.194534330     -3.376467050      1.990121220
H        2.836594970     -2.992344220      1.443588440
C        1.230849590     -3.592041880     -0.671453530
H        0.593830500     -4.364493880     -0.201256400
H        0.827079120     -3.381528420     -1.668907700
H        2.230731750     -4.044840020     -0.805210870

46
Al2(NMe2)2(PMe3)2 TPSS-D3
Al       0.838801780     -0.665381680     -0.798699390
Al      -0.794147650      0.866704640      0.492573400
P        2.943838180      0.533725660     -0.032828340
P       -2.788789110     -0.638987570      0.055908890
C        3.487802450      0.664741130      1.732423710
H        3.702601030     -0.335649490      2.116766270
H        4.381649480      1.291195480      1.831048870
H        2.665403140      1.089826050      2.312899430
C        2.851258920      2.301529550     -0.551509420
H        3.762437300      2.840945000     -0.275454670
H        2.709518770      2.350397720     -1.633732480
H        1.989700270      2.770267610     -0.069894370
C        4.493656240     -0.050085240     -0.857141370
H        4.695942140     -1.077705190     -0.542760820
H        4.347448980     -0.045185130     -1.940316600
H        5.350092200      0.582062030     -0.601158800
C       -4.403357550     -0.215407960      0.850020560
H       -4.804135750      0.694481490      0.396058740
H       -5.126877570     -1.028461840      0.732847490
H       -4.239478430     -0.025649500      1.913829000
C       -3.285728920     -1.090092970     -1.665672860
H       -2.401706930     -1.473979880     -2.180751310
H       -4.081399750     -1.843384020     -1.665271630
H       -3.629432090     -0.196550390     -2.193277940
C       -2.365878430     -2.269057620      0.800066110
H       -2.308129200     -2.159557150      1.885815960
H       -3.114356350     -3.025620750      0.545942010
H       -1.378590310     -2.565673600      0.431823270
N       -1.503784170      2.531061990      0.149207520
N        1.092956740     -2.368863480     -0.100834630
C       -2.618066170      2.893026380     -0.709284150
H       -2.287268860      3.448550510     -1.605326190
H       -3.141549730      1.998363530     -1.060642040
H       -3.350473040      3.532568530     -0.184821180
C       -0.808089950      3.714108090      0.638025710
H       -0.376927430      4.316295620     -0.182537150
H       -1.481789770      4.377772550      1.207695220
H        0.008886510      3.420064120      1.309142890
C        1.560523950     -2.693959470      1.236502920
H        1.577646850     -1.794783490      1.859049530
H        0.893679790     -3.424648490      1.732035420
H        2.573577910     -3.140491230      1.237684660
C        0.934777500     -3.559468760     -0.921944950
H        0.218564880     -4.276124190     -0.476426680
H        0.563273910     -3.285502550     -1.916526930
H        1.885540120     -4.106541210     -1.059839130

46
Al2(NMe2)2(PMe3)2 TPSS-D4
Al       0.818872370     -0.682647370     -0.828195970
Al      -0.774133620      0.869698740      0.478091770
P        2.910700840      0.503362820     -0.058236700
P       -2.761042610     -0.616489080      0.025346900
C        3.444603670      0.661855290      1.706016940
H        3.668144530     -0.330073160      2.106562640
H        4.331731150      1.298245390      1.800095190
H        2.615643620      1.086868350      2.276933080
C        2.802050550      2.262048050     -0.597907190
H        3.702531000      2.817366180     -0.318897860
H        2.670989440      2.297017010     -1.681874200
H        1.929462310      2.725396100     -0.131358380
C        4.468273210     -0.073715750     -0.869709700
H        4.681379770     -1.095402320     -0.543794250
H        4.325222040     -0.083551780     -1.953216270
H        5.318271950      0.569408310     -0.620252510
C       -4.375714230     -0.206699840      0.824049140
H       -4.784171470      0.702840940      0.376613360
H       -5.095557180     -1.022686970      0.705618530
H       -4.210621060     -0.021104790      1.888338720
C       -3.257994550     -1.054973040     -1.697710670
H       -2.373528760     -1.430473800     -2.217873950
H       -4.050491030     -1.811392660     -1.702835840
H       -3.606435400     -0.159139550     -2.218183890
C       -2.329847010     -2.247141850      0.758916710
H       -2.299239410     -2.149096900      1.846840700
H       -3.059171640     -3.013620920      0.480599320
H       -1.329131210     -2.523290130      0.410436130
N       -1.487667330      2.529502150      0.135937960
N        1.082875120     -2.387442940     -0.148121380
C       -2.606422280      2.879471160     -0.718421820
H       -2.283132080      3.427482380     -1.621647260
H       -3.128138650      1.979165440     -1.057167480
H       -3.337163070      3.522038360     -0.195663360
C       -0.799168200      3.717654540      0.616993650
H       -0.376474700      4.320726320     -0.207091280
H       -1.475613080      4.378060900      1.186897860
H        0.022420070      3.431286570      1.285455230
C        1.593972660     -2.720328880      1.169018800
H        1.657863190     -1.820349060      1.786864200
H        0.930064490     -3.432960680      1.693518310
H        2.594448920     -3.192048360      1.130976800
C        0.872377570     -3.572870780     -0.961759440
H        0.157302070     -4.275389740     -0.492885680
H        0.474523950     -3.290019560     -1.943447560
H        1.806835530     -4.138345860     -1.130663620

46
Al2(NMe2)2(PMe3)2 TPSS-NL
Al       0.838340220     -0.677668830     -0.816699730
Al      -0.759189820      0.890470370      0.485965100
P        2.914105480      0.480567260      0.015180460
P       -2.741125270     -0.589635550      0.013270600
C        3.404016970      0.662626880      1.788262000
H        3.634228790     -0.322357240      2.206611750
H        4.281087080      1.313938210      1.891748060
H        2.554806130      1.082821970      2.335680100
C        2.787068090      2.232593670     -0.536198340
H        3.655051840      2.812708650     -0.203720320
H        2.720407820      2.261772280     -1.627710460
H        1.873147190      2.671867220     -0.122680970
C        4.501082650     -0.066419800     -0.755166340
H        4.731709580     -1.081893580     -0.416992040
H        4.383867230     -0.085699500     -1.843068700
H        5.329199240      0.600284270     -0.488422990
C       -4.362777300     -0.176209720      0.791600190
H       -4.771263200      0.727023530      0.327572800
H       -5.077811560     -0.998691590      0.675303000
H       -4.208308430      0.023755750      1.856357420
C       -3.228729300     -1.062038090     -1.702387840
H       -2.341846320     -1.453247800     -2.210534570
H       -4.025285360     -1.816457270     -1.693200620
H       -3.571405590     -0.175271950     -2.245167480
C       -2.311899420     -2.206956100      0.774901430
H       -2.299514680     -2.094032300      1.863439300
H       -3.032494890     -2.982857320      0.493247600
H       -1.301411590     -2.480883670      0.444756970
N       -1.467781490      2.547727620      0.121227400
N        1.085221770     -2.408627120     -0.206835930
C       -2.562536090      2.886653140     -0.767072760
H       -2.212669710      3.413800060     -1.674558600
H       -3.082882020      1.980156390     -1.098895900
H       -3.300380850      3.546475190     -0.273732160
C       -0.791082670      3.743294680      0.598318120
H       -0.349772480      4.333244460     -0.227550010
H       -1.483306110      4.412718140      1.140401900
H        0.015545980      3.468214500      1.291835800
C        1.651659220     -2.815028690      1.065599700
H        1.873751680     -1.935907040      1.680275410
H        0.947964500     -3.448660030      1.640899720
H        2.581099520     -3.404452560      0.942719310
C        0.724694710     -3.557001830     -1.020557740
H       -0.017164380     -4.207915620     -0.515945600
H        0.292755060     -3.223653200     -1.973312020
H        1.599529020     -4.192908760     -1.251557420

46
Al2(NMe2)2(PMe3)2 B3LYP
Al       0.910619200     -0.672932040     -0.721860760
Al      -0.795502660      0.871524610      0.526971790
P        3.090224780      0.607236310     -0.024574750
P       -2.872994340     -0.600467050     -0.035114040
C        3.807576480      0.722845110      1.677631160
H        4.030495730     -0.278551870      2.043956170
H        4.721581010      1.320243200      1.690591650
H        3.069957520      1.171430960      2.341461790
C        2.972843400      2.377123990     -0.525038810
H        3.929146070      2.887629690     -0.404546840
H        2.661213060      2.436184380     -1.566970080
H        2.220073830      2.877566970      0.082205830
C        4.538426700      0.012280650     -1.004497090
H        4.764479330     -1.015873020     -0.723021600
H        4.285025160      0.024132890     -2.064015680
H        5.421093790      0.631707860     -0.838345610
C       -4.435940490     -0.077290670      0.796351200
H       -4.788873370      0.853270610      0.353247270
H       -5.213815440     -0.836458470      0.702350710
H       -4.238371330      0.104507850      1.852193450
C       -3.451621430     -1.021392100     -1.739693810
H       -2.619448570     -1.451830860     -2.294381910
H       -4.283010370     -1.728791970     -1.715716480
H       -3.769026240     -0.114906120     -2.253668730
C       -2.551246750     -2.257194040      0.700834660
H       -2.432771990     -2.151384830      1.778309610
H       -3.367959420     -2.949497210      0.493499310
H       -1.619050320     -2.652413730      0.298412970
N       -1.412002390      2.551947910      0.094680090
N        1.270014630     -2.374546840     -0.087548880
C       -2.305443230      2.935175910     -0.975872230
H       -1.801398180      3.550910540     -1.737921530
H       -2.699818380      2.058709670     -1.490739700
H       -3.161387610      3.526079370     -0.612094920
C       -0.878336660      3.714875640      0.775460150
H       -0.309405930      4.373680330      0.099509490
H       -1.672842650      4.333003860      1.221268730
H       -0.210129260      3.415225530      1.586905500
C        1.738840550     -2.731947070      1.233787880
H        1.775103990     -1.857058950      1.882898380
H        1.075871130     -3.465993540      1.720639160
H        2.743758190     -3.187511040      1.218732080
C        1.148648790     -3.536968100     -0.942825520
H        0.444668510     -4.282348800     -0.536920830
H        0.790622630     -3.251773350     -1.935018620
H        2.108546920     -4.060532600     -1.080811720

46
Al2(NMe2)2(PMe3)2 B3LYP-D3
Al       0.962672160     -0.420922840     -0.920922290
Al      -0.698946540      1.078707920      0.408574020
P        3.102662370      0.681752350     -0.019008760
P       -2.696767830     -0.489693390      0.004856090
C        3.654299200      0.623648480      1.742110890
H        3.819848740     -0.413175470      2.031670390
H        4.575580000      1.191025030      1.890024990
H        2.863414180      1.033509510      2.368295570
C        3.081671070      2.487662160     -0.371396650
H        4.028856460      2.953093310     -0.096683390
H        2.894769560      2.643925450     -1.432881720
H        2.273005220      2.953350880      0.189731280
C        4.620261380      0.117785320     -0.903197640
H        4.781566730     -0.939278100     -0.692806740
H        4.473768670      0.232795640     -1.976546770
H        5.499934860      0.684635210     -0.594551450
C       -4.285253400     -0.038433770      0.822059150
H       -4.691128970      0.858665600      0.356359300
H       -5.013541380     -0.846963530      0.744358750
H       -4.098165050      0.177897330      1.873226330
C       -3.230694130     -0.982958930     -1.688554430
H       -2.367264860     -1.385717680     -2.215657420
H       -4.025769460     -1.730367080     -1.650856870
H       -3.582912950     -0.107153880     -2.231994080
C       -2.265149980     -2.099021670      0.777196960
H       -2.139430570     -1.957408240      1.849690060
H       -3.040430110     -2.844088630      0.596113230
H       -1.312761960     -2.432551430      0.365762280
N       -1.448774060      2.713111830      0.032081770
N        1.155690500     -2.141050880     -0.249729830
C       -2.548818850      3.031243550     -0.850689430
H       -2.215276110      3.560631410     -1.757564010
H       -3.061856680      2.128849090     -1.184710080
H       -3.296284050      3.677568420     -0.364278730
C       -0.773864620      3.915203030      0.482643720
H       -0.344569820      4.494063080     -0.350858320
H       -1.454148980      4.590957830      1.022670360
H        0.041905220      3.667182710      1.167251540
C        1.577847610     -2.505154900      1.084774760
H        1.604481250     -1.630561330      1.734123380
H        0.886573890     -3.228697180      1.549193940
H        2.575498440     -2.977099010      1.104379670
C        1.000670890     -3.304732670     -1.097170580
H        0.256733380     -4.014756090     -0.697124820
H        0.671926940     -3.014085900     -2.097893960
H        1.938255690     -3.872251270     -1.213801450

46
Al2(NMe2)2(PMe3)2 M06-2X
Al       0.996080860     -0.309701380     -1.098232870
Al      -0.566159940      1.232820340      0.353721900
P        3.147145890      0.654335850     -0.035518250
P       -2.517438850     -0.441245380     -0.041916320
C        3.678095140      0.524240170      1.717448070
H        3.894264140     -0.516557580      1.953577480
H        4.567308780      1.128342090      1.902693310
H        2.860622820      0.863244030      2.352222990
C        3.136902330      2.465925720     -0.301671720
H        4.096657870      2.905660920     -0.031198380
H        2.922511560      2.671873940     -1.349412690
H        2.348600990      2.909880900      0.304852280
C        4.671815940      0.146168390     -0.923259460
H        4.833520750     -0.920344450     -0.771039870
H        4.537522770      0.322228200     -1.989698420
H        5.543591160      0.698154660     -0.571402250
C       -4.128920850      0.082178970      0.659467610
H       -4.524191880      0.912012270      0.075631390
H       -4.845667030     -0.739237180      0.657757250
H       -3.975100070      0.428036370      1.680711150
C       -2.988110990     -1.135581840     -1.672213260
H       -2.110955650     -1.617975660     -2.102160640
H       -3.797771870     -1.859670160     -1.571818650
H       -3.296833690     -0.332645210     -2.339674310
C       -2.123371900     -1.948033740      0.914755760
H       -1.981779140     -1.680421140      1.960978760
H       -2.915105960     -2.692135080      0.829222100
H       -1.183381810     -2.347577720      0.533306300
N       -1.489775190      2.754655200     -0.044181780
N        1.104497070     -2.036940190     -0.472351470
C       -2.527561180      2.943178420     -1.027949250
H       -2.183130300      3.556238040     -1.873134280
H       -2.854489400      1.988635290     -1.443215500
H       -3.407333780      3.449786760     -0.604717960
C       -1.029128710      4.028328320      0.464549490
H       -0.624530590      4.670886450     -0.330783880
H       -1.840533860      4.589296220      0.947786670
H       -0.243400320      3.886752700      1.210676620
C        1.590929010     -2.467380230      0.815499190
H        1.741494200     -1.612817690      1.475698860
H        0.874373230     -3.137959880      1.316117440
H        2.538404090     -3.024519440      0.744135960
C        0.743142170     -3.162982870     -1.300881330
H       -0.052868600     -3.774751560     -0.845837430
H        0.386055610     -2.826358610     -2.277009290
H        1.591841780     -3.838991930     -1.477680620

46
Al2(NMe2)2(PMe3)2 M06-2X-D3
Al       0.968615730     -0.388966420     -1.159135420
Al      -0.588733010      1.146050510      0.307347290
P        3.120173130      0.556481930     -0.077877580
P       -2.533152990     -0.540801490     -0.086185080
C        3.632794350      0.429342200      1.680731800
H        3.838561640     -0.612118170      1.923170770
H        4.524670900      1.027388850      1.872695220
H        2.811293840      0.777115190      2.305516190
C        3.121731530      2.367160000     -0.350016990
H        4.081827590      2.803214330     -0.074967920
H        2.914231120      2.570854090     -1.399566990
H        2.331757040      2.816569980      0.250380940
C        4.650201260      0.035544710     -0.949073870
H        4.804246140     -1.031105450     -0.789989670
H        4.526551110      0.206573040     -2.017624900
H        5.522077270      0.584091740     -0.592214230
C       -4.147664590      0.001541960      0.593165720
H       -4.532141450      0.826532750     -0.004502390
H       -4.869934080     -0.815003620      0.596557970
H       -3.999572760      0.360034740      1.610958770
C       -2.989892270     -1.259380460     -1.709896290
H       -2.110831150     -1.755210890     -2.120353960
H       -3.805311320     -1.976643380     -1.607188280
H       -3.284459270     -0.466115930     -2.395013650
C       -2.156268490     -2.035488170      0.896217390
H       -2.020528630     -1.753970480      1.939545480
H       -2.952248950     -2.775653620      0.815517650
H       -1.216841950     -2.446749870      0.526433840
N       -1.533886920      2.656567860     -0.084050280
N        1.054579130     -2.118901580     -0.536050380
C       -2.554808340      2.834657260     -1.087433990
H       -2.205253120      3.463755730     -1.918560710
H       -2.852541400      1.878136470     -1.520063370
H       -3.453727910      3.318521460     -0.677875470
C       -1.104783780      3.933522770      0.443452560
H       -0.702943710      4.591977280     -0.340142900
H       -1.932958750      4.473636650      0.921934260
H       -0.325755730      3.799381810      1.197917530
C        1.542917500     -2.557462910      0.748452110
H        1.693124310     -1.706976930      1.414031230
H        0.828328820     -3.232560330      1.245643370
H        2.490968180     -3.113005400      0.672224930
C        0.693089590     -3.239680030     -1.371613340
H       -0.109845110     -3.848627220     -0.924950710
H        0.345415130     -2.897408430     -2.349192660
H        1.539414560     -3.919563760     -1.544897280

20
6H MP2
P       -2.758629000      1.464909000     -0.242676000
Al      -0.912322000     -0.201573000     -0.868685000
N       -2.328209000     -1.401006000     -0.449531000
C       -3.565114000     -1.043608000     -0.014008000
C       -3.976617000      0.244285000      0.178298000
P        2.742314000     -1.427603000      0.226511000
Al       0.923537000      0.251631000      0.900583000
N        2.340401000      1.441599000      0.457572000
C        3.560242000      1.076760000     -0.017647000
C        3.954718000     -0.213417000     -0.229486000
H        4.945957000     -0.438040000     -0.585871000
H        4.265826000      1.874210000     -0.236169000
H       -4.270512000     -1.845661000      0.187550000
H       -4.978957000      0.462659000      0.506278000
H        2.237704000      2.441302000      0.547323000
H       -2.215960000     -2.400340000     -0.531848000
H       -3.332244000      2.313948000     -1.209188000
H       -2.671241000      2.392967000      0.807899000
H        3.341191000     -2.278987000      1.175919000
H        2.621408000     -2.355728000     -0.820439000

20
6H TPSS
P       -2.836172570      1.482603830     -0.176764710
Al      -0.991161570     -0.158741900     -0.813621460
N       -2.371697140     -1.396187360     -0.339870470
C       -3.642454260     -1.043758660     -0.006449010
C       -4.076520020      0.249690690      0.135350090
P        2.832179190     -1.447516360      0.155254760
Al       0.987353960      0.188120690      0.805099450
N        2.362707090      1.429957300      0.326918770
C        3.631540140      1.080872870     -0.017003370
C        4.067276090     -0.211374380     -0.164677460
H        5.093413130     -0.430266860     -0.429798910
H        4.343406260      1.892415410     -0.177500200
H       -4.357284570     -1.853469530      0.150033890
H       -5.103863420      0.471278730      0.393466710
H        2.223038870      2.431727950      0.388855080
H       -2.233996850     -2.398369430     -0.399590900
H       -3.335681940      2.373674080     -1.161948190
H       -2.822475080      2.407555250      0.898534950
H        3.340658080     -2.338028220      1.136461980
H        2.813227080     -2.371878310     -0.920364800

20
6H TPSS-D3
P       -2.804776030      1.479274060     -0.193088490
Al      -0.966119910     -0.162894740     -0.842734980
N       -2.348361980     -1.399385710     -0.368428010
C       -3.610814000     -1.045746380     -0.004531190
C       -4.039609250      0.247936900      0.151093880
P        2.799608480     -1.444104970      0.171181240
Al       0.959408890      0.194349070      0.824888510
N        2.339013230      1.433401410      0.349118260
C        3.601505150      1.082890460     -0.017582580
C        4.031419820     -0.210230350     -0.174857940
H        5.052784740     -0.432244670     -0.455187950
H        4.312535850      1.893046620     -0.189451800
H       -4.323499430     -1.854593210      0.166520130
H       -5.061222530      0.471691330      0.429172970
H        2.201446580      2.435258630      0.414170190
H       -2.212311850     -2.401566810     -0.431857370
H       -3.328563130      2.369048400     -1.167150090
H       -2.758897450      2.403286150      0.880944660
H        3.327160110     -2.333606980      1.143481930
H        2.752785130     -2.367503420     -0.903315160

20
6H TPSS-D4
P       -2.807858840      1.426000910     -0.205432640
Al      -0.952644890     -0.186926280     -0.848664360
N       -2.316616960     -1.441654680     -0.379403300
C       -3.581971210     -1.104686350     -0.012283550
C       -4.025911070      0.182700470      0.146102670
P        2.801912690     -1.390711720      0.183581030
Al       0.945432530      0.219608130      0.829157140
N        2.307577110      1.476151850      0.359219690
C        3.572977150      1.141222290     -0.009574590
C        4.017933210     -0.145691090     -0.168976900
H        5.041215800     -0.355312530     -0.451144060
H        4.273432780      1.960078180     -0.181406620
H       -4.283589740     -1.922625870      0.159094090
H       -5.049266870      0.393588060      0.427086890
H        2.160012280      2.475978720      0.428861670
H       -2.170229430     -2.441708780     -0.448388210
H       -3.348152760      2.307720380     -1.177717910
H       -2.767899570      2.353233840      0.865248500
H        3.344501070     -2.272049610      1.154947030
H        2.761774470     -2.317677470     -0.887310820

20
6H TPSS-NL
P       -2.808224000      1.425267110     -0.204487260
Al      -0.955834190     -0.182807370     -0.846109850
N       -2.315958250     -1.438101220     -0.379022440
C       -3.581901890     -1.104504810     -0.011384810
C       -4.025888800      0.182939600      0.147159050
P        2.802045970     -1.389851640      0.182723590
Al       0.948565440      0.216106180      0.826275980
N        2.307045710      1.472986890      0.358559010
C        3.572918270      1.140664750     -0.010453020
C        4.018120550     -0.146249270     -0.169906510
H        5.042636240     -0.356085810     -0.451455320
H        4.272749560      1.961479940     -0.182016220
H       -4.282715180     -1.924572560      0.159759890
H       -5.050455890      0.393893050      0.427675700
H        2.156146310      2.473531420      0.428947800
H       -2.165963050     -2.438818210     -0.448864260
H       -3.348760650      2.306510580     -1.178623940
H       -2.769534100      2.354419850      0.866008000
H        3.344511990     -2.270744650      1.156113130
H        2.763123720     -2.318825380     -0.887902780

20
6H B3LYP
P       -2.859555320      1.536785240     -0.175775120
Al      -0.991351810     -0.166915640     -0.867835150
N       -2.397463370     -1.358829810     -0.372427170
C       -3.650783480     -0.999561260      0.002964050
C       -4.079047530      0.283804720      0.162480550
P        2.852439550     -1.500205620      0.154389290
Al       0.983464910      0.201865520      0.848455200
N        2.388285600      1.395179690      0.352785330
C        3.641363700      1.036311020     -0.023793170
C        4.070946860     -0.246466230     -0.184486110
H        5.087075300     -0.459514020     -0.475755430
H        4.351240660      1.841245290     -0.202513180
H       -4.361360570     -1.803935720      0.181509060
H       -5.095236270      0.497794670      0.452810410
H        2.259427950      2.393870350      0.411457410
H       -2.269101600     -2.357615240     -0.430406580
H       -3.404165720      2.406615390     -1.153254670
H       -2.867454010      2.457452530      0.900301370
H        3.398516280     -2.370065540      1.131026470
H        2.859921550     -2.420447460     -0.922037420

20
6H B3LYP-D3
P       -2.787446850      1.569686520     -0.175763690
Al      -0.958980110     -0.161551240     -0.893036010
N       -2.384741460     -1.331929850     -0.399825180
C       -3.617621800     -0.952594590      0.023228550
C       -4.016537160      0.337077940      0.207839940
P        2.779025800     -1.532737980      0.155217090
Al       0.949861120      0.197415160      0.873122620
N        2.375004610      1.368596550      0.379999570
C        3.608000080      0.989988040     -0.043368980
C        4.007457970     -0.299463720     -0.228354350
H        5.009205750     -0.530478610     -0.554082420
H        4.326549140      1.782806220     -0.241528650
H       -4.336578250     -1.745024820      0.221455010
H       -5.018224720      0.568628560      0.533374120
H        2.266757580      2.368835220      0.453519660
H       -2.276964860     -2.332239270     -0.473086900
H       -3.355777430      2.450775800     -1.129934270
H       -2.730028980      2.485150920      0.901849880
H        3.347953180     -2.413769380      1.109086540
H        2.721793460     -2.447989560     -0.922582860

20
6H M06-2X
P       -2.667881710      1.657667240     -0.116496230
Al      -0.958383520     -0.191827640     -0.909713620
N       -2.424081440     -1.250636310     -0.349611020
C       -3.596449610     -0.810205390      0.174199710
C       -3.914749680      0.490946210      0.384136120
P        2.656776020     -1.624429740      0.098283920
Al       0.946959940      0.224794870      0.891473010
N        2.412518450      1.283830990      0.331451580
C        3.584966660      0.843568560     -0.192326760
C        3.903494240     -0.457521850     -0.402287160
H        4.862141040     -0.734334230     -0.808703830
H        4.319649800      1.601399020     -0.454388760
H       -4.331242520     -1.567916200      0.436303980
H       -4.873338180      0.767917140      0.790580280
H        2.367521510      2.288267740      0.409175850
H       -2.379234930     -2.255080630     -0.427317240
H       -3.292470370      2.550756790     -1.012106250
H       -2.484393940      2.561645730      0.945945040
H        3.281481260     -2.517461100      0.993868790
H        2.473430630     -2.528389840     -0.964197330

20
6H M06-2X-D3
P       -2.667406400      1.656972660     -0.115363690
Al      -0.958726820     -0.192713470     -0.908957780
N       -2.423862130     -1.251522620     -0.347413190
C       -3.595972890     -0.810742310      0.176682720
C       -3.914111820      0.490512880      0.386332750
P        2.656285510     -1.623748510      0.097151220
Al       0.947303120      0.225654720      0.890718490
N        2.412312700      1.284678400      0.329248200
C        3.584529660      0.844142950     -0.194819620
C        3.902825720     -0.457073840     -0.404464970
H        4.861245830     -0.734088900     -0.811286090
H        4.319327290      1.601792980     -0.457037190
H       -4.330876900     -1.568272500      0.438943450
H       -4.872479100      0.767671250      0.793183000
H        2.367606320      2.289100340      0.407296480
H       -2.379320630     -2.255954410     -0.425436370
H       -3.292186490      2.549855450     -1.011067430
H       -2.483183910      2.561378840      0.946606540
H        3.281176870     -2.516578410      0.992828840
H        2.472207630     -2.528132430     -0.964863340

38
6Me MP2
P       -2.713710000      1.504367000     -0.054963000
Al      -0.993513000     -0.177174000     -0.673041000
N       -2.387703000     -1.415187000     -0.248130000
C       -3.620502000     -0.988892000      0.105239000
C       -3.994213000      0.324102000      0.247713000
P        2.760992000     -1.555905000      0.261348000
Al       0.977788000      0.043862000      0.908210000
N        2.307882000      1.345179000      0.457527000
C        3.551871000      0.975105000      0.082692000
C        3.982082000     -0.320355000     -0.063496000
H        5.009637000     -0.531943000     -0.320479000
H        4.259846000      1.783417000     -0.105298000
H       -4.367779000     -1.764499000      0.277987000
H       -5.015194000      0.581104000      0.489127000
C        3.430573000     -2.698243000      1.526945000
H        3.612185000     -2.144375000      2.444914000
H        2.710986000     -3.491054000      1.728210000
H        4.365129000     -3.140395000      1.182612000
C        2.604705000     -2.655690000     -1.194634000
H        3.563909000     -3.119259000     -1.427346000
H        1.868600000     -3.432020000     -0.986748000
H        2.263820000     -2.062672000     -2.039126000
C        1.997619000      2.764208000      0.376544000
H        1.698005000      3.058296000     -0.633759000
H        1.174130000      2.999009000      1.051345000
H        2.854152000      3.374279000      0.671542000
C       -2.150064000     -2.849099000     -0.174172000
H       -1.917004000     -3.171163000      0.844748000
H       -3.017728000     -3.413178000     -0.523152000
H       -1.304760000     -3.113417000     -0.809678000
C       -2.539200000      2.599041000      1.402851000
H       -3.482515000      3.102418000      1.617111000
H       -2.238812000      1.994271000      2.254365000
H       -1.767908000      3.343864000      1.207556000
C       -3.308549000      2.673007000     -1.333941000
H       -2.549582000      3.431189000     -1.523926000
H       -3.499318000      2.125850000     -2.254079000
H       -4.227530000      3.158638000     -1.006609000

38
6Me TPSS
P       -2.812781690      1.529242230     -0.013797340
Al      -1.044672460     -0.121186160     -0.631426010
N       -2.398148110     -1.405546730     -0.165222210
C       -3.659692280     -1.004542020      0.128828110
C       -4.070384430      0.303599480      0.239152910
P        2.808015060     -1.574987070      0.212918440
Al       1.038740440      0.075172670      0.827791640
N        2.392061720      1.359750560      0.361755690
C        3.653915270      0.958947750      0.068506410
C        4.065310730     -0.349070430     -0.040352360
H        5.105178470     -0.584802980     -0.240423780
H        4.392318880      1.753682860     -0.076038030
H       -4.398533340     -1.799001700      0.272705140
H       -5.110030510      0.539536150      0.440139760
C        3.383371050     -2.749907030      1.522163110
H        3.519374020     -2.202822040      2.457364360
H        2.634570290     -3.532932920      1.676408900
H        4.332457120     -3.213384870      1.234809600
C        2.713283110     -2.683694630     -1.268354020
H        3.683134160     -3.154702860     -1.461561670
H        1.961927920     -3.461341540     -1.099990340
H        2.416661970     -2.085994570     -2.131683350
C        2.118524210      2.796433740      0.303408060
H        1.881184640      3.124793020     -0.718498490
H        1.259857780      3.031214890      0.941343740
H        2.975995260      3.380016040      0.662966140
C       -2.125391590     -2.842462880     -0.109396710
H       -1.890936260     -3.173240380      0.912393250
H       -2.982035920     -3.425007000     -0.472640160
H       -1.265073380     -3.076041020     -0.745532010
C       -2.716632140      2.636837050      1.468272580
H       -3.686747610      3.106616740      1.663249750
H       -2.417995220      2.038970620      2.330772470
H       -1.966577470      3.415564950      1.299125810
C       -3.388794440      2.706410920     -1.320733810
H       -2.639302320      3.488836690     -1.474667110
H       -3.526963290      2.161107680     -2.256636850
H       -4.336859570      3.170621430     -1.031111590

38
6Me TPSS-D3
P       -2.752812590      1.512500400     -0.058558450
Al      -0.993808170     -0.130827330     -0.687313220
N       -2.346333750     -1.413787990     -0.216610130
C       -3.598598950     -1.016697900      0.121402810
C       -4.004655440      0.291740160      0.244909170
P        2.747889550     -1.558010180      0.256932590
Al       0.988465350      0.084737050      0.885972410
N        2.340451350      1.368183530      0.414909220
C        3.592765500      0.971426180      0.076713730
C        3.999298500     -0.336868840     -0.046767210
H        5.031337670     -0.577432720     -0.278293710
H        4.324874620      1.766494050     -0.096160140
H       -4.331009600     -1.811528720      0.294091300
H       -5.036629730      0.532640900      0.476370000
C        3.380010860     -2.737785290      1.532588570
H        3.560651870     -2.193927140      2.462032630
H        2.637752810     -3.520498480      1.716338710
H        4.313958220     -3.199839110      1.197316500
C        2.571144760     -2.659453980     -1.218763800
H        3.522516020     -3.147831190     -1.455765870
H        1.812616260     -3.421934720     -1.015697520
H        2.244686100     -2.050899360     -2.063356110
C        2.049345560      2.801202740      0.350334440
H        1.815630800      3.122195250     -0.674894650
H        1.180463360      3.023775990      0.979159710
H        2.893515800      3.400265390      0.716748430
C       -2.055810000     -2.846946010     -0.152346180
H       -1.823972000     -3.168608290      0.873094110
H       -2.899494800     -3.445561150     -0.520616540
H       -1.185892270     -3.069375940     -0.779783780
C       -2.576073750      2.613938140      1.417149170
H       -3.527433090      3.102394850      1.654034720
H       -2.249735780      2.005410180      2.261806040
H       -1.817481920      3.376361060      1.214103300
C       -3.384336640      2.692533090     -1.334287500
H       -2.641730900      3.474941080     -1.517937590
H       -3.565121090      2.148785060     -2.263766510
H       -4.318114510      3.154975820     -0.999078580

38
6Me TPSS-D4
P       -2.749342000      1.490266180     -0.056983700
Al      -0.991032880     -0.140507400     -0.686315070
N       -2.335577850     -1.425094430     -0.213630330
C       -3.589226780     -1.034339870      0.122901310
C       -3.999947300      0.271514970      0.245727470
P        2.744362530     -1.535730460      0.255332380
Al       0.985657330      0.094480370      0.884916390
N        2.329732350      1.379505410      0.411921680
C        3.583445790      0.989142150      0.075205300
C        3.994538780     -0.316602970     -0.047592680
H        5.027374640     -0.553809010     -0.277897620
H        4.310910940      1.788381470     -0.095731710
H       -4.316974530     -1.833355560      0.293666030
H       -5.032730130      0.509029220      0.475957340
C        3.374137280     -2.713247960      1.531400800
H        3.552618490     -2.168987850      2.460945660
H        2.631909730     -3.495801720      1.715745720
H        4.308738650     -3.176649840      1.200251060
C        2.567546170     -2.635110180     -1.219158750
H        3.518367190     -3.123384950     -1.458148650
H        1.809698710     -3.398494890     -1.017502690
H        2.240068940     -2.026824130     -2.063394710
C        2.036018090      2.809869670      0.346990580
H        1.800671060      3.131120460     -0.677697190
H        1.168010450      3.031061790      0.977053680
H        2.880566880      3.409138830      0.711537900
C       -2.042421230     -2.855593570     -0.148949100
H       -1.808786220     -3.177436630      0.875940280
H       -2.886542340     -3.454450350     -0.515171050
H       -1.173473400     -3.076689250     -0.777745120
C       -2.572478050      2.589569100      1.417555980
H       -3.523255980      3.077950300      1.656499020
H       -2.245130000      1.981217560      2.261794780
H       -1.814529250      3.352871180      1.215971230
C       -3.378558830      2.667975550     -1.333150850
H       -2.636018630      3.450243760     -1.517448820
H       -3.557148420      2.123746930     -2.262693270
H       -4.313020270      3.131740210     -1.002113770

38
6Me TPSS-NL
P       -2.757148750      1.494004610     -0.055662190
Al      -0.997510690     -0.136516980     -0.681016980
N       -2.339204860     -1.419866330     -0.210623300
C       -3.594828500     -1.031694890      0.121577700
C       -4.007762960      0.274077390      0.242822110
P        2.752095370     -1.539463090      0.254015290
Al       0.992159240      0.090626540      0.879558420
N        2.333463680      1.374317530      0.408851410
C        3.589124000      0.986438600      0.076476560
C        4.002359240     -0.319247440     -0.044719300
H        5.037921700     -0.556053310     -0.270221070
H        4.315528990      1.789238430     -0.091862010
H       -4.321463880     -1.834323440      0.289729150
H       -5.043290640      0.511124550      0.468231740
C        3.381338250     -2.716034010      1.528341210
H        3.559057540     -2.172740630      2.460140300
H        2.639268980     -3.501108100      1.710446550
H        4.317789730     -3.177127140      1.194574050
C        2.585773990     -2.639813900     -1.219011790
H        3.541128410     -3.126435410     -1.449774010
H        1.827579900     -3.405702910     -1.019529940
H        2.261969060     -2.033458660     -2.068021850
C        2.037330930      2.803827760      0.340845700
H        1.801849950      3.122114750     -0.686013430
H        1.167341650      3.024145810      0.971312550
H        2.882291050      3.404643290      0.705339740
C       -2.043521990     -2.849488130     -0.142847460
H       -1.809476860     -3.168286830      0.884176540
H       -2.888112930     -3.449964480     -0.508760940
H       -1.172738750     -3.069700350     -0.772251030
C       -2.590825520      2.594236740      1.417451640
H       -3.546147200      3.080946470      1.648162530
H       -2.267158980      1.987794700      2.266452500
H       -1.832531970      3.360055950      1.218081020
C       -3.385915550      2.670787220     -1.330029080
H       -2.643594360      3.455646550     -1.512034610
H       -3.563687800      2.127565310     -2.261859830
H       -4.322269640      3.132147910     -0.996358360

38
6Me B3LYP
P       -2.825589320      1.561005420      0.022053810
Al      -1.051199860     -0.109841250     -0.647503020
N       -2.414249610     -1.380953250     -0.173959780
C       -3.661004290     -0.976518860      0.150899230
C       -4.069273540      0.321982600      0.283981710
P        2.820320870     -1.606326930      0.176372540
Al       1.045922670      0.064320320      0.845959200
N        2.409008010      1.335438280      0.372305550
C        3.655953900      0.931663050      0.047370700
C        4.063735150     -0.367012950     -0.085554440
H        5.094907700     -0.596360740     -0.314825920
H        4.393862650      1.720011050     -0.107243620
H       -4.398951800     -1.764818020      0.305461900
H       -5.100467540      0.551287000      0.513243990
C        3.420782830     -2.767706550      1.479525420
H        3.551190350     -2.222005180      2.412163640
H        2.689707960     -3.561229390      1.638125960
H        4.373730600     -3.214140880      1.192333250
C        2.740560720     -2.706596850     -1.305421770
H        3.714604090     -3.156993600     -1.505272150
H        2.008522150     -3.497701970     -1.140311620
H        2.431263340     -2.115793480     -2.164394520
C        2.141591460      2.766374360      0.326040250
H        1.923436030      3.113145060     -0.690611380
H        1.275814770      3.002346210      0.947457350
H        2.986404490      3.348078300      0.707774930
C       -2.147145820     -2.811978100     -0.127758380
H       -1.929736500     -3.158974170      0.888977340
H       -2.991802990     -3.393468160     -0.510169430
H       -1.280996980     -3.048034930     -0.748625980
C       -2.745749170      2.661266490      1.503843950
H       -3.719747090      3.111771230      1.703673930
H       -2.436530110      2.070436440      2.362825880
H       -2.013621500      3.452287730      1.338730860
C       -3.425888180      2.722455250     -1.281107450
H       -2.694697820      3.515875560     -1.439688010
H       -3.556356260      2.176773310     -2.213748650
H       -4.378779810      3.169020390     -0.993929940

38
6Me B3LYP-D3
P       -2.758270290      1.544296090      0.010627740
Al      -1.001714450     -0.111493230     -0.696810900
N       -2.360343800     -1.386726090     -0.224813060
C       -3.592969470     -0.989761490      0.160338860
C       -3.993493400      0.307824890      0.323897680
P        2.753079550     -1.589564180      0.187872630
Al       0.996465850      0.066012780      0.895416450
N        2.355009180      1.341330250      0.423274360
C        3.587740310      0.944791870      0.038024650
C        3.988069880     -0.352867890     -0.125451250
H        5.007383660     -0.585448180     -0.399709170
H        4.317143130      1.735220920     -0.144687660
H       -4.322449420     -1.780121830      0.342979400
H       -5.012826500      0.540439210      0.598081170
C        3.421849580     -2.764478780      1.441678830
H        3.605778410     -2.227798190      2.370513610
H        2.699645150     -3.559514800      1.630180080
H        4.356326430     -3.206114850      1.092855490
C        2.582975060     -2.673865890     -1.293896250
H        3.538628760     -3.138305390     -1.544137010
H        1.846212650     -3.453013090     -1.095115590
H        2.239172600     -2.068018980     -2.128744930
C        2.071731520      2.769711240      0.387762520
H        1.843724830      3.117895250     -0.626351510
H        1.205269950      2.990635750      1.014134200
H        2.910074800      3.361394310      0.769449500
C       -2.077323170     -2.815172770     -0.189309020
H       -1.849648990     -3.163462420      0.824843730
H       -2.915664280     -3.406690760     -0.571257800
H       -1.210732780     -3.036228530     -0.815457530
C       -2.588133400      2.628602000      1.492386520
H       -3.543745070      3.093164350      1.742561010
H       -2.244456110      2.022729200      2.327267880
H       -1.851262720      3.407652520      1.293630740
C       -3.426821460      2.719266130     -1.243239130
H       -2.704503870      3.514207810     -1.431703060
H       -3.610754310      2.182591950     -2.172076640
H       -4.361267000      3.161024720     -0.894486310

38
6Me M06-2X
P       -2.727330060      1.542774120      0.056929350
Al      -0.981750300     -0.116664060     -0.736049390
N       -2.342592660     -1.363241610     -0.270048030
C       -3.555043570     -0.981006450      0.182973550
C       -3.948892000      0.304332720      0.399015680
P        2.722093310     -1.587767920      0.141824720
Al       0.976484510      0.071692800      0.934789710
N        2.337283950      1.318299950      0.468782990
C        3.549682890      0.935897950      0.015769090
C        3.943698900     -0.349382540     -0.200308730
H        4.948519660     -0.572618240     -0.527581800
H        4.263223960      1.737600370     -0.179254200
H       -4.268598260     -1.782710420      0.377983920
H       -4.953699630      0.527598010      0.726290680
C        3.453885680     -2.765444860      1.344062510
H        3.665472970     -2.240120440      2.272882530
H        2.751906340     -3.573669500      1.545926260
H        4.380048480     -3.183098570      0.949625330
C        2.523595690     -2.644837500     -1.343252340
H        3.479767660     -3.084022950     -1.629558890
H        1.809854530     -3.440553320     -1.131408080
H        2.140799730     -2.030882460     -2.154737740
C        2.055415190      2.743998380      0.469425970
H        1.795240530      3.110033130     -0.528894250
H        1.210215660      2.950359980      1.128454070
H        2.907587440      3.322624940      0.835239000
C       -2.060691890     -2.788926350     -0.270741030
H       -1.800570450     -3.155000390      0.727577390
H       -2.912826350     -3.367556020     -0.636637560
H       -1.215445400     -2.995222430     -0.929727420
C       -2.528837410      2.599816420      1.542026580
H       -3.485015450      3.038976700      1.828349110
H       -2.146022480      1.985851320      2.353495200
H       -1.815113020      3.395551270      1.330196550
C       -3.459133140      2.720467150     -1.145289790
H       -2.757166860      3.528708100     -1.347136720
H       -3.670709410      2.195157470     -2.074121070
H       -4.385303710      3.138098460     -0.750847110

38
6Me M06-2X-D3
P       -2.726565440      1.541892420      0.070383590
Al      -0.983174470     -0.114912800     -0.733104940
N       -2.341865650     -1.363393710     -0.268718740
C       -3.555883590     -0.982013640      0.181023970
C       -3.951489400      0.302496870      0.398692410
P        2.721271260     -1.586874400      0.128386150
Al       0.977935670      0.069730820      0.931875960
N        2.336735890      1.318162210      0.467431410
C        3.550998610      0.937614930      0.017641380
C        3.945918410     -0.347149090     -0.199812750
H        4.952040400     -0.568890140     -0.524162990
H        4.265130840      1.739942920     -0.172596040
H       -4.270021220     -1.784308330      0.371265800
H       -4.957648960      0.524141580      0.723027320
C        3.444451470     -2.775629300      1.324566920
H        3.654483670     -2.256852460      2.257468250
H        2.737249510     -3.581156350      1.519228740
H        4.369979730     -3.196138690      0.931795760
C        2.524131340     -2.629616180     -1.366918020
H        3.478600770     -3.071332080     -1.654913480
H        1.805305670     -3.423399640     -1.164772310
H        2.146136330     -2.006337710     -2.173587580
C        2.050672470      2.742767170      0.461986460
H        1.795826680      3.105076020     -0.539052320
H        1.200467110      2.948141220      1.114906300
H        2.898492160      3.325285880      0.831965720
C       -2.056083720     -2.788087150     -0.263168590
H       -1.801354660     -3.150392890      0.737903920
H       -2.904002970     -3.370466220     -0.633140330
H       -1.205895740     -2.993732270     -0.916031210
C       -2.529348670      2.584679130      1.565639220
H       -3.483774420      3.026509900      1.853604270
H       -2.151427850      1.961400360      2.372342200
H       -1.810438270      3.378373560      1.363449880
C       -3.449621510      2.730664300     -1.125845200
H       -2.742318190      3.536095620     -1.320533400
H       -3.659710440      2.211869580     -2.058723840
H       -4.375102810      3.151299920     -0.733097020

128
6 DLPNO-MP2
P       -2.918766000      1.447246000     -0.232218000
Al      -1.035164000     -0.142923000     -0.569913000
N       -2.311351000     -1.491301000     -0.073000000
C       -3.631254000     -1.138310000     -0.082664000
C       -4.132958000      0.163668000     -0.119581000
C       -5.650068000      0.039037000      0.028791000
H       -6.239140000      0.908610000     -0.304509000
C       -5.966067000     -0.432467000      1.484203000
H       -7.058135000     -0.464271000      1.651191000
H       -5.528551000      0.233991000      2.243090000
C       -5.354569000     -1.866523000      1.522234000
H       -4.546921000     -1.970179000      2.264485000
H       -6.123908000     -2.623912000      1.752862000
C       -4.823888000     -2.072374000      0.066482000
H       -4.638487000     -3.122378000     -0.206071000
C       -5.887735000     -1.287654000     -0.736675000
H       -6.908496000     -1.692643000     -0.603126000
H       -5.647141000     -1.208696000     -1.809685000
C       -3.194496000      2.428437000     -1.815778000
C       -3.545277000      1.388029000     -2.896101000
H       -2.783682000      0.588216000     -2.947925000
H       -3.577899000      1.896353000     -3.878263000
H       -4.524359000      0.919400000     -2.704057000
C       -1.872833000      3.111039000     -2.212414000
H       -1.073591000      2.361181000     -2.350081000
H       -1.526947000      3.842495000     -1.465601000
H       -2.016379000      3.641652000     -3.173014000
C       -4.324483000      3.465639000     -1.738762000
H       -5.269489000      3.019347000     -1.385054000
H       -4.501080000      3.875988000     -2.750955000
H       -4.063225000      4.310162000     -1.081192000
C       -2.982892000      2.520896000      1.309354000
C       -1.960162000      3.662436000      1.205626000
H       -1.863217000      4.151335000      2.193211000
H       -2.274653000      4.433769000      0.482373000
H       -0.959778000      3.295263000      0.915853000
C       -4.387546000      3.075240000      1.601638000
H       -5.137394000      2.269533000      1.651124000
H       -4.715632000      3.812593000      0.854958000
H       -4.369795000      3.580855000      2.585839000
C       -2.571675000      1.583679000      2.462398000
H       -2.653911000      2.136243000      3.417233000
H       -1.530983000      1.233484000      2.343508000
H       -3.226966000      0.696234000      2.512513000
C       -1.959930000     -2.871997000     -0.089757000
C       -2.051799000     -3.614251000     -1.296536000
C       -2.560348000     -2.950487000     -2.553590000
H       -1.938325000     -2.070986000     -2.805224000
H       -3.594783000     -2.583915000     -2.435316000
H       -2.535126000     -3.651725000     -3.403641000
C       -1.634318000     -4.958250000     -1.299004000
H       -1.706186000     -5.533588000     -2.231637000
C       -1.112467000     -5.576783000     -0.145937000
C       -0.612226000     -7.003390000     -0.190380000
H        0.440729000     -7.045443000     -0.523897000
H       -1.205576000     -7.612933000     -0.891869000
H       -0.665704000     -7.476113000      0.804033000
C       -1.033126000     -4.816605000      1.036661000
H       -0.647321000     -5.286407000      1.951289000
C       -1.448591000     -3.470869000      1.089795000
C       -1.386217000     -2.687318000      2.378953000
H       -0.719678000     -1.809270000      2.285515000
H       -1.019755000     -3.322842000      3.202570000
H       -2.381073000     -2.297796000      2.653471000
P        2.920306000     -1.461330000      0.045056000
Al       1.088473000      0.074951000      0.760237000
N        2.334786000      1.471952000      0.371795000
C        3.577748000      1.142912000     -0.089678000
C        4.072802000     -0.149329000     -0.260825000
C        5.554197000      0.006648000     -0.607125000
H        6.028890000     -0.859559000     -1.095258000
C        6.304142000      0.519983000      0.664070000
H        6.152480000     -0.137663000      1.533628000
H        7.390927000      0.579844000      0.472267000
C        5.696666000      1.940914000      0.872790000
H        6.478900000      2.719370000      0.842362000
H        5.156527000      2.042926000      1.828446000
C        4.731102000      2.102826000     -0.345631000
H        4.441885000      3.142214000     -0.562971000
C        5.503613000      1.318421000     -1.430913000
H        6.503983000      1.743677000     -1.635343000
H        4.936924000      1.208428000     -2.369875000
C        3.517996000     -2.483601000      1.508432000
C        3.478231000     -1.517417000      2.710040000
H        2.444022000     -1.201992000      2.938505000
H        3.889092000     -2.030730000      3.599526000
H        4.078947000     -0.610526000      2.520024000
C        2.545934000     -3.645232000      1.773483000
H        1.497305000     -3.299780000      1.806633000
H        2.626114000     -4.431857000      1.005015000
H        2.788558000     -4.104221000      2.750304000
C        4.955191000     -3.010866000      1.358247000
H        5.661736000     -2.196605000      1.131426000
H        5.266030000     -3.471308000      2.315254000
H        5.044759000     -3.777764000      0.576311000
C        2.730888000     -2.491277000     -1.524402000
C        1.385731000     -3.234421000     -1.489712000
H        1.264158000     -3.802981000     -2.430962000
H        1.297391000     -3.943912000     -0.651794000
H        0.548690000     -2.516391000     -1.422102000
C        3.879485000     -3.484001000     -1.761006000
H        4.867735000     -2.995493000     -1.714796000
H        3.859236000     -4.316793000     -1.040028000
H        3.764271000     -3.919841000     -2.771380000
C        2.694175000     -1.482888000     -2.687859000
H        2.459999000     -2.033949000     -3.617977000
H        1.909067000     -0.722216000     -2.530470000
H        3.662722000     -0.970708000     -2.811895000
C        1.915311000      2.831212000      0.348246000
C        1.745482000      3.525979000      1.574609000
C        2.066535000      2.849894000      2.886753000
H        1.368711000      2.016562000      3.088785000
H        3.080101000      2.415043000      2.872137000
H        2.001120000      3.568209000      3.720365000
C        1.290992000      4.858090000      1.539488000
H        1.169338000      5.400584000      2.486387000
C        0.987679000      5.511298000      0.329334000
C        0.448813000      6.924378000      0.321133000
H        0.794354000      7.487646000      1.203559000
H        0.771343000      7.469707000     -0.581186000
H       -0.656401000      6.929141000      0.335500000
C        1.165462000      4.797930000     -0.872230000
H        0.941155000      5.290246000     -1.828064000
C        1.617643000      3.464064000     -0.887883000
C        1.808109000      2.716980000     -2.186340000
H        1.350550000      1.712762000     -2.128411000
H        1.348244000      3.268845000     -3.022600000
H        2.878533000      2.574539000     -2.418554000

128
6 TPSS
P       -3.033715270      1.433692220     -0.059640670
Al      -1.113924960     -0.127910060     -0.523367460
N       -2.381870600     -1.539812070     -0.112555910
C       -3.698744520     -1.186151490     -0.059515920
C       -4.206063240      0.104210240     -0.005847760
C       -5.729265190     -0.036038240      0.092262450
H       -6.307623960      0.845978690     -0.189912860
C       -6.092309060     -0.611938440      1.498913190
H       -7.179422730     -0.651498540      1.634241690
H       -5.676758010     -0.012618830      2.311704960
C       -5.481510840     -2.045299000      1.446254220
H       -4.718338660     -2.208084770      2.209988490
H       -6.251625560     -2.811929870      1.577964680
C       -4.892660370     -2.133600970     -0.000767060
H       -4.698936880     -3.151092260     -0.341603310
C       -5.939806680     -1.300291290     -0.776102230
H       -6.951414060     -1.719027820     -0.704697570
H       -5.673213980     -1.145107000     -1.824955440
C       -3.347511730      2.507619350     -1.616207520
C       -3.632539650      1.511658650     -2.757916800
H       -2.825732140      0.773879430     -2.850223320
H       -3.695126730      2.066517890     -3.702953820
H       -4.571343640      0.974337000     -2.603670620
C       -2.053461250      3.269650830     -1.961862440
H       -1.212273680      2.576201160     -2.069298010
H       -1.787710340      4.015168730     -1.209802140
H       -2.188032170      3.790317510     -2.918856910
C       -4.524990630      3.490346350     -1.503009230
H       -5.452966580      2.989056860     -1.212493740
H       -4.691217580      3.958159850     -2.482361800
H       -4.323625810      4.293124850     -0.788562070
C       -3.150400370      2.466299880      1.550879640
C       -2.198809280      3.672929540      1.503879090
H       -2.162802930      4.136794930      2.497958130
H       -2.538694400      4.436649090      0.798398070
H       -1.179446300      3.380083760      1.236517460
C       -4.583278270      2.936686050      1.863682260
H       -5.287711770      2.101921260      1.882008380
H       -4.945703010      3.679471740      1.150569560
H       -4.591389430      3.400704530      2.858924020
C       -2.690298750      1.508683820      2.669282170
H       -2.748987050      2.032357660      3.632072220
H       -1.658107550      1.176469820      2.515146880
H       -3.330032380      0.622363770      2.721513610
C       -2.036558320     -2.933107790     -0.170149810
C       -2.063539580     -3.624066980     -1.399891980
C       -2.460028710     -2.919613060     -2.674235330
H       -1.885783260     -1.993901570     -2.804612350
H       -3.519083560     -2.635856280     -2.667313950
H       -2.287420030     -3.563988950     -3.540597090
C       -1.721155070     -4.979647240     -1.423168220
H       -1.750608830     -5.508984360     -2.374168970
C       -1.342315630     -5.668127840     -0.267155440
C       -0.948299590     -7.126149420     -0.322935680
H        0.108142210     -7.240158920     -0.597871430
H       -1.538224880     -7.669645210     -1.067683610
H       -1.089194640     -7.612233400      0.647051200
C       -1.311808400     -4.958140240      0.935465260
H       -1.021739690     -5.472354800      1.850248660
C       -1.649741600     -3.601957030      1.007992360
C       -1.617306650     -2.881107320      2.333357930
H       -1.064507450     -1.937336010      2.261834830
H       -1.151356380     -3.506754670      3.099742120
H       -2.627710250     -2.628531090      2.674483060
P        3.021624580     -1.442688510      0.084473370
Al       1.141886290      0.134223740      0.665414520
N        2.393881180      1.534488540      0.171649380
C        3.671698110      1.170000630     -0.137836960
C        4.175864540     -0.121986460     -0.193959170
C        5.681433820      0.015629410     -0.457394980
H        6.180370620     -0.870346700     -0.851856540
C        6.377995970      0.612798090      0.805853340
H        6.206364700      0.013604510      1.702172660
H        7.461719680      0.670568050      0.651073480
C        5.751881370      2.036577570      0.897881020
H        6.520397250      2.814916450      0.856106660
H        5.175676260      2.188713510      1.813488320
C        4.846014940      2.112938700     -0.377934570
H        4.579576300      3.127443370     -0.675020680
C        5.679146770      1.267098600     -1.367853080
H        6.678889650      1.683282330     -1.542515550
H        5.171897500      1.097892050     -2.321384630
C        3.479249530     -2.440791170      1.654447840
C        3.697353160     -1.389116850      2.761007210
H        2.803473960     -0.765331880      2.891131850
H        3.890284170     -1.907443450      3.709074110
H        4.542505230     -0.733189430      2.544428120
C        2.281569780     -3.311045000      2.082179940
H        1.379926140     -2.699681360      2.192495770
H        2.067989130     -4.117679150      1.379270250
H        2.502462190     -3.764335880      3.057296560
C        4.743262320     -3.304911770      1.512483060
H        5.602106000     -2.722048150      1.166145410
H        4.999816160     -3.728054060      2.492616350
H        4.590321500     -4.141804880      0.825494220
C        2.996738750     -2.546420990     -1.488189450
C        2.107755010     -3.785957270     -1.295484960
H        1.965556880     -4.272339700     -2.268879850
H        2.567642890     -4.520157870     -0.627749050
H        1.117969030     -3.528766290     -0.907316790
C        4.404780350     -2.974698970     -1.942602700
H        5.028101060     -2.106992020     -2.170727800
H        4.921510690     -3.593041840     -1.205603700
H        4.309005960     -3.564902840     -2.863707490
C        2.388739530     -1.659414060     -2.593236340
H        2.382677600     -2.223104220     -3.535144360
H        1.362252300     -1.361502250     -2.355882920
H        2.981757920     -0.751211310     -2.739309480
C        2.027715080      2.919250320      0.073766490
C        1.865994110      3.689009200      1.243355810
C        2.086140100      3.089309840      2.611235260
H        1.454957210      2.205389290      2.766731960
H        3.122802920      2.759079660      2.741632180
H        1.858964330      3.820828500      3.391877810
C        1.514850830      5.038338800      1.121639930
H        1.401857350      5.630716760      2.028060550
C        1.316543570      5.646361190     -0.119988870
C        0.919242800      7.101001960     -0.222922670
H        1.165076150      7.643873370      0.694450540
H        1.425798580      7.594452210     -1.058738400
H       -0.160357920      7.206809090     -0.389719710
C        1.472617310      4.858646750     -1.264205360
H        1.317340810      5.305052980     -2.245149380
C        1.817228250      3.505699560     -1.192284740
C        1.956596500      2.688172100     -2.452999300
H        1.411980270      1.741117390     -2.366101710
H        1.569624260      3.240910470     -3.313561120
H        3.003669500      2.436472410     -2.659333490

128
6 TPSS-D3
P       -2.945197620      1.464013320     -0.031988290
Al      -1.063803510     -0.064296170     -0.558329110
N       -2.325912940     -1.475270080     -0.177062570
C       -3.642392150     -1.128555780     -0.149211040
C       -4.142556390      0.161944940     -0.079224210
C       -5.664939430      0.030354830     -0.007246410
H       -6.232257410      0.922198380     -0.281444020
C       -6.046285150     -0.569566370      1.384353360
H       -7.134722450     -0.609874750      1.506942290
H       -5.638625350      0.016191210      2.210582680
C       -5.435729240     -2.003078360      1.315304130
H       -4.673420330     -2.175302670      2.078076670
H       -6.205450140     -2.771780310      1.434539830
C       -4.836006810     -2.071409910     -0.128023840
H       -4.638055940     -3.083283890     -0.483671800
C       -5.866554930     -1.216768670     -0.904093350
H       -6.881346750     -1.631307940     -0.861319090
H       -5.577088410     -1.040844110     -1.943846570
C       -3.221729400      2.658884220     -1.487740040
C       -3.569667660      1.762491530     -2.693592850
H       -2.809712130      0.985076910     -2.841552450
H       -3.604391180      2.382263330     -3.598664490
H       -4.537286100      1.270525090     -2.565861330
C       -1.890375610      3.377163990     -1.779971910
H       -1.088839080      2.653733230     -1.964652440
H       -1.570788610      4.025643890     -0.962134480
H       -1.999253660      3.998424300     -2.678183350
C       -4.344651940      3.686530930     -1.275902220
H       -5.288409780      3.210566910     -0.993549670
H       -4.510519660      4.233077170     -2.213268580
H       -4.081546450      4.421464130     -0.510524560
C       -3.019153930      2.340784280      1.658829630
C       -1.969408990      3.460913200      1.724257210
H       -1.887010350      3.823653710      2.756540820
H       -2.237283700      4.314702420      1.095039380
H       -0.982500580      3.102524370      1.416416230
C       -4.419231350      2.882995090      1.998562410
H       -5.187737150      2.114561980      1.884477930
H       -4.695418580      3.740205870      1.382416730
H       -4.428274010      3.210970940      3.046157510
C       -2.647310560      1.240603390      2.675549230
H       -2.696995870      1.659245950      3.688632440
H       -1.632572190      0.865425810      2.502059250
H       -3.338522500      0.394169400      2.616073460
C       -1.946486620     -2.854114270     -0.216286660
C       -1.936654460     -3.555068220     -1.438492070
C       -2.356677330     -2.864853840     -2.712216020
H       -1.775852310     -1.945475620     -2.862037090
H       -3.410876270     -2.566362930     -2.679915510
H       -2.210252100     -3.517410710     -3.576955260
C       -1.517172780     -4.888039530     -1.447773050
H       -1.506428820     -5.428247600     -2.392727500
C       -1.092425280     -5.535950740     -0.283962500
C       -0.576771530     -6.955040630     -0.331534010
H        0.489219080     -6.972290100     -0.593239930
H       -1.106683110     -7.548089970     -1.083462590
H       -0.685812520     -7.451894300      0.637137800
C       -1.112899360     -4.818225800      0.914584650
H       -0.789117080     -5.304765190      1.832810020
C       -1.535739660     -3.486312250      0.972413930
C       -1.563943930     -2.738051890      2.281184990
H       -1.010222010     -1.793576930      2.209669300
H       -1.132112740     -3.341378980      3.084242470
H       -2.589359610     -2.475643570      2.563620570
P        2.919223720     -1.462402620      0.156681660
Al       1.090916460      0.134786430      0.726000510
N        2.349755020      1.502389740      0.201479960
C        3.613667680      1.120675730     -0.130581000
C        4.097930480     -0.177287060     -0.161134510
C        5.603187020     -0.068169520     -0.423430660
H        6.090375520     -0.970470500     -0.794905930
C        6.295501450      0.546457010      0.833322350
H        6.107270670     -0.036119160      1.737147950
H        7.381160260      0.590235600      0.688955360
C        5.682318490      1.978669950      0.893526500
H        6.458649030      2.749016410      0.854644970
H        5.088143460      2.148547980      1.794854010
C        4.794631060      2.042874000     -0.395971480
H        4.537172500      3.053155350     -0.715477390
C        5.620012470      1.163025590     -1.362435090
H        6.625172020      1.560971230     -1.547069800
H        5.110496380      0.975888100     -2.311659990
C        3.380710240     -2.429388470      1.732687660
C        3.598378760     -1.349260480      2.813008820
H        2.695662940     -0.738058230      2.945407780
H        3.819706120     -1.839819900      3.769297230
H        4.424542220     -0.681139510      2.562838030
C        2.187967050     -3.297746180      2.176800180
H        1.279130260     -2.693292010      2.257623930
H        1.987707790     -4.125388610      1.495019840
H        2.401056730     -3.720714200      3.166905520
C        4.651150180     -3.282764120      1.594220890
H        5.494933680     -2.697420680      1.216054340
H        4.930705420     -3.678673360      2.579135100
H        4.493392640     -4.136816400      0.930186480
C        2.841393190     -2.575805530     -1.392973000
C        1.884724610     -3.757444110     -1.173259450
H        1.680974410     -4.240586180     -2.136591360
H        2.314769720     -4.514411360     -0.511231160
H        0.925040970     -3.435711970     -0.758542550
C        4.227227720     -3.075485480     -1.839740450
H        4.894607820     -2.239388840     -2.062376170
H        4.706865410     -3.717905510     -1.098926640
H        4.108652280     -3.660294650     -2.761289450
C        2.278480240     -1.667866570     -2.505559050
H        2.250897370     -2.234630780     -3.444979370
H        1.265169030     -1.324158140     -2.272377780
H        2.911023280     -0.786015910     -2.649674630
C        1.943357250      2.857857110     -0.006620890
C        1.713512090      3.695149180      1.101406450
C        1.938135830      3.191575840      2.506206770
H        1.264164150      2.357253920      2.740701130
H        2.957323630      2.810840800      2.631545530
H        1.768847320      3.988164180      3.235982590
C        1.275896370      5.004682970      0.877828150
H        1.095355090      5.649303090      1.736073950
C        1.067332390      5.505810820     -0.409094500
C        0.547818770      6.907814620     -0.626290480
H        0.733987170      7.541330130      0.245970690
H        1.016119680      7.377225770     -1.497404840
H       -0.535507720      6.900078960     -0.804279230
C        1.312771810      4.656712010     -1.492175240
H        1.146381660      5.021658000     -2.504150370
C        1.735895730      3.337333070     -1.316340360
C        1.935255040      2.425708470     -2.500948670
H        1.404449420      1.478307420     -2.346468320
H        1.563046900      2.893412490     -3.416421470
H        2.992737070      2.179527190     -2.651240640

128
6 TPSS-D4
P       -2.915465948      1.397313145     -0.243391741
Al      -1.040030964     -0.172193506     -0.592328178
N       -2.305689243     -1.538052569     -0.088416860
C       -3.615279456     -1.179760592     -0.039288578
C       -4.109545220      0.112643252     -0.075089420
C       -5.619535424      0.002696716      0.108112670
H       -6.204545385      0.863716075     -0.220629013
C       -5.902747293     -0.442185656      1.576924963
H       -6.979833371     -0.464013437      1.778454110
H       -5.439784160      0.226887716      2.304821897
C       -5.296376806     -1.877118394      1.619651609
H       -4.480271541     -1.969940531      2.339239521
H       -6.054996200     -2.622431791      1.877203668
C       -4.802463266     -2.105316124      0.154022800
H       -4.631452090     -3.150349178     -0.104772887
C       -5.881184306     -1.329432478     -0.633603081
H       -6.890844864     -1.728393002     -0.477680012
H       -5.664396953     -1.265905951     -1.703310133
C       -3.213676068      2.348460249     -1.858735538
C       -3.558719482      1.267738271     -2.899766329
H       -2.785444223      0.489478447     -2.929292036
H       -3.612043071      1.732990340     -3.892112968
H       -4.515312374      0.787665232     -2.680726676
C       -1.893241243      3.018345818     -2.278798443
H       -1.090747870      2.274792033     -2.340548730
H       -1.578650123      3.801360898     -1.586582160
H       -2.015653462      3.470803000     -3.271126351
C       -4.346041890      3.382179133     -1.803496418
H       -5.282976975      2.942880253     -1.448677615
H       -4.520956787      3.775461793     -2.813271611
H       -4.092600962      4.229881020     -1.161491983
C       -2.964053281      2.533774822      1.270378283
C       -1.955071611      3.678562633      1.106896910
H       -1.853035402      4.211567529      2.059985889
H       -2.278386380      4.404945413      0.356001235
H       -0.964873348      3.307607521      0.828416719
C       -4.370049767      3.084132325      1.559248837
H       -5.105714714      2.280955274      1.643583127
H       -4.709251663      3.784826688      0.794797215
H       -4.349729405      3.620120076      2.516986629
C       -2.529414648      1.638286557      2.446098661
H       -2.559319782      2.226162638      3.372059002
H       -1.512651741      1.256879541      2.302841302
H       -3.199133437      0.780158179      2.558727456
C       -1.965876819     -2.924976931     -0.095574691
C       -2.082740213     -3.669593689     -1.282914203
C       -2.573877564     -3.008244634     -2.543239875
H       -1.984348125     -2.107162846     -2.758388905
H       -3.617129538     -2.684916321     -2.453580245
H       -2.498039482     -3.689387235     -3.394746271
C       -1.710662928     -5.014724527     -1.275549485
H       -1.800874346     -5.589719475     -2.195305800
C       -1.215305486     -5.633870173     -0.125364480
C       -0.776991158     -7.077811120     -0.150555741
H        0.261046908     -7.168202502     -0.495596401
H       -1.398182031     -7.670477069     -0.829179642
H       -0.832150385     -7.526479023      0.845666119
C       -1.107390014     -4.870637163      1.038719470
H       -0.731791605     -5.336283394      1.947984203
C       -1.476016348     -3.523132686      1.076958138
C       -1.368163350     -2.729057739      2.351631626
H       -0.782645214     -1.812332311      2.203771944
H       -0.900104622     -3.324884673      3.140227047
H       -2.355730375     -2.411713485      2.704405851
P        2.911558935     -1.416674564      0.080308913
Al       1.072144053      0.109060054      0.736105478
N        2.308964528      1.518860938      0.321538427
C        3.571507436      1.179368600     -0.049529543
C        4.065465603     -0.105901346     -0.175338954
C        5.558152630      0.032065042     -0.455832522
H        6.043193399     -0.836429756     -0.904897812
C        6.251161503      0.554711461      0.841818608
H        6.044968342     -0.083775494      1.703175619
H        7.338420885      0.601719243      0.712493043
C        5.644687767      1.981225605      1.000241134
H        6.424801679      2.748573564      0.992494643
H        5.071489507      2.098284641      1.922849527
C        4.736152126      2.129309226     -0.263420924
H        4.467312741      3.157347921     -0.506507183
C        5.552827935      1.328232497     -1.299777979
H        6.552607828      1.745985306     -1.468108886
H        5.031333834      1.207519300     -2.252850053
C        3.477590686     -2.482879663      1.540925342
C        3.386776643     -1.544605725      2.760356138
H        2.355113284     -1.212188024      2.929725814
H        3.730943316     -2.078428193      3.655115432
H        4.010245963     -0.655518064      2.625620632
C        2.514017268     -3.662420397      1.743694885
H        1.471726669     -3.331806908      1.761310863
H        2.622138511     -4.416273687      0.959361981
H        2.732133667     -4.147551776      2.703455655
C        4.924504462     -2.986786788      1.417084502
H        5.620971133     -2.165629356      1.234223208
H        5.214339396     -3.467867131      2.360160790
H        5.042462843     -3.722367306      0.620359434
C        2.748783277     -2.434024042     -1.518859900
C        1.420750298     -3.204914236     -1.503875119
H        1.281511704     -3.703545287     -2.470755242
H        1.373899080     -3.967013550     -0.724432564
H        0.580981957     -2.515583443     -1.363444486
C        3.923293343     -3.391673654     -1.763149267
H        4.888961050     -2.880233039     -1.709578727
H        3.926254497     -4.222277707     -1.052383918
H        3.826725289     -3.821087950     -2.768657794
C        2.687687303     -1.394672156     -2.652841315
H        2.503296633     -1.919249207     -3.598707381
H        1.867047139     -0.688399760     -2.487169994
H        3.620962590     -0.832411693     -2.736923486
C        1.914288308      2.888316833      0.266620334
C        1.747274880      3.612974650      1.459221752
C        1.996564321      2.958286268      2.792462662
H        1.340650747      2.089145331      2.932947327
H        3.023999372      2.586264332      2.868117826
H        1.820543322      3.663562465      3.609204040
C        1.350467408      4.949959292      1.383529479
H        1.229032740      5.513428396      2.306680058
C        1.104512384      5.579150286      0.161743390
C        0.637109651      7.013068547      0.107425504
H        0.928021376      7.558611437      1.009858598
H        1.054040613      7.535723229     -0.759125980
H       -0.456102753      7.068472014      0.027219620
C        1.271133111      4.833502932     -1.007994644
H        1.081993238      5.302164992     -1.972041143
C        1.670842785      3.496118699     -0.978569830
C        1.838772639      2.707035423     -2.249858236
H        1.343042239      1.732500264     -2.168242520
H        1.418877151      3.249796221     -3.100667442
H        2.895361639      2.508248274     -2.463885744

128
6 TPSS-NL
P       -2.940357498      1.467255928      0.015569198
Al      -1.055157452     -0.035879957     -0.522449297
N       -2.304479221     -1.452463216     -0.158849646
C       -3.623872927     -1.117094940     -0.161677434
C       -4.135604158      0.168367501     -0.084374581
C       -5.654859311      0.022547799     -0.026685339
H       -6.231979102      0.912699460     -0.295055097
C       -6.037067673     -0.599408402      1.352911791
H       -7.127282944     -0.656116029      1.466920855
H       -5.641560150     -0.018009042      2.191124755
C       -5.410064565     -2.023654396      1.271332856
H       -4.645810326     -2.195082578      2.036016030
H       -6.173214999     -2.802464956      1.380805005
C       -4.804333334     -2.070669286     -0.168573166
H       -4.593106673     -3.078190535     -0.536409952
C       -5.836871767     -1.215256962     -0.938202758
H       -6.849234475     -1.640192800     -0.903468323
H       -5.541290002     -1.022170428     -1.975291274
C       -3.178848048      2.691554811     -1.405024140
C       -3.519310472      1.828910730     -2.632556250
H       -2.764131130      1.042795557     -2.781286626
H       -3.528556811      2.469899100     -3.525569711
H       -4.497499336      1.346694925     -2.529124042
C       -1.830029678      3.386279905     -1.657090093
H       -1.045562060      2.643323048     -1.858704608
H       -1.502552839      3.997764919     -0.809708627
H       -1.913694759      4.041535317     -2.536400283
C       -4.284131487      3.731314316     -1.185325501
H       -5.243138509      3.263553319     -0.932943121
H       -4.421668287      4.306060341     -2.112386733
H       -4.020749128      4.440956837     -0.393279286
C       -3.047982048      2.300735004      1.712068431
C       -2.008417967      3.423301566      1.818977101
H       -1.949700540      3.766117780      2.861907486
H       -2.271049965      4.288007218      1.197800717
H       -1.011717630      3.071492005      1.521613398
C       -4.457000914      2.821725330      2.032605155
H       -5.213882445      2.042766183      1.889266991
H       -4.730754071      3.687376458      1.423346228
H       -4.489349719      3.130627561      3.087417331
C       -2.688252210      1.182345798      2.708090614
H       -2.761842558      1.577912036      3.731044803
H       -1.664891296      0.818752559      2.542725203
H       -3.375292568      0.331737273      2.612510109
C       -1.923029006     -2.826937933     -0.225957644
C       -1.913727905     -3.500184703     -1.462031140
C       -2.328057818     -2.776020777     -2.715509299
H       -1.754237026     -1.843902662     -2.829651028
H       -3.388034327     -2.488536393     -2.684039311
H       -2.166504663     -3.401662313     -3.599101416
C       -1.506912657     -4.836376906     -1.498026694
H       -1.500101246     -5.358898931     -2.454960940
C       -1.096943604     -5.511922849     -0.344698647
C       -0.607115363     -6.936681902     -0.416224027
H        0.462192447     -6.970609165     -0.667871272
H       -1.141796373     -7.503789052     -1.186019242
H       -0.736086928     -7.449261599      0.542948638
C       -1.112307479     -4.818742208      0.868483017
H       -0.801839241     -5.329969804      1.780254091
C       -1.519656542     -3.483391779      0.950598578
C       -1.549823812     -2.757990330      2.269688055
H       -0.997373581     -1.808341918      2.212982060
H       -1.116623109     -3.376448072      3.062925560
H       -2.578695483     -2.502421685      2.556573506
P        2.905953897     -1.454651316      0.172857907
Al       1.101885226      0.150187996      0.764522939
N        2.353751894      1.501523849      0.207490063
C        3.605945465      1.114748484     -0.158237733
C        4.088223576     -0.183928881     -0.183627495
C        5.590005584     -0.077325894     -0.455391103
H        6.078675506     -0.983078111     -0.822959471
C        6.287371051      0.551756230      0.789100141
H        6.115312407     -0.025960228      1.701748120
H        7.372213348      0.604372208      0.630455982
C        5.665949171      1.978898176      0.844932729
H        6.439432395      2.754245338      0.806890538
H        5.065517082      2.146740692      1.745656159
C        4.779514509      2.034443852     -0.444024549
H        4.518683571      3.043930231     -0.771679742
C        5.600945589      1.145791819     -1.403089483
H        6.607500351      1.542118634     -1.592135499
H        5.085954880      0.949101622     -2.349878632
C        3.371143517     -2.390067158      1.752301207
C        3.622085160     -1.291050450      2.800342915
H        2.726286714     -0.662949005      2.927400996
H        3.847313077     -1.763385280      3.766958019
H        4.456419551     -0.640913977      2.520269604
C        2.165872599     -3.216227037      2.232152833
H        1.275618894     -2.578435275      2.314785163
H        1.931577396     -4.052620384      1.568017740
H        2.385454415     -3.623313480      3.229663454
C        4.618252931     -3.271022170      1.613293520
H        5.470669973     -2.706847469      1.215232894
H        4.901108968     -3.657820917      2.602820358
H        4.433197350     -4.132521198      0.961961180
C        2.821694165     -2.597281888     -1.339440704
C        1.919721327     -3.806852050     -1.068589358
H        1.719820519     -4.323072551     -2.018280265
H        2.395224788     -4.527743711     -0.392747332
H        0.952604592     -3.507693871     -0.643861331
C        4.215007828     -3.046065797     -1.805679983
H        4.830193336     -2.182124124     -2.078642939
H        4.748024566     -3.634590165     -1.053068107
H        4.099172748     -3.671424492     -2.702712892
C        2.198689464     -1.742784479     -2.456960040
H        2.182873272     -2.331904507     -3.385211890
H        1.173020474     -1.439691588     -2.209157567
H        2.789746090     -0.833961787     -2.629238116
C        1.937944106      2.844325909     -0.035813074
C        1.659458298      3.692544126      1.051205509
C        1.855879406      3.212943509      2.466230456
H        1.204095290      2.355950517      2.693623005
H        2.886045834      2.868539028      2.625680460
H        1.638016016      4.014616541      3.179807674
C        1.218398353      4.994391218      0.793477908
H        1.004883538      5.652102080      1.636514639
C        1.058690136      5.476721369     -0.507758193
C        0.544817036      6.871983583     -0.761828473
H        0.693134752      7.514136819      0.112707497
H        1.049233764      7.333314219     -1.618253886
H       -0.531281765      6.859939312     -0.985686845
C        1.350866919      4.615643261     -1.569610559
H        1.222249507      4.966315915     -2.594155681
C        1.773667634      3.301665884     -1.358551304
C        2.011166780      2.368485605     -2.515978644
H        1.483227049      1.417834117     -2.350141239
H        1.654499386      2.814740764     -3.450285406
H        3.076334529      2.128566014     -2.638698623

128
6 B3LYP
P       -2.963597250      1.391693880     -0.091758495
Al      -1.014680494     -0.203395332     -0.542150720
N       -2.295171329     -1.590055217     -0.081264352
C       -3.605279827     -1.235425516     -0.012645448
C       -4.116062108      0.046129798      0.013892418
C       -5.636549127     -0.095205349      0.134373958
H       -6.218959292      0.774360128     -0.162139638
C       -5.984550472     -0.635291854      1.555721006
H       -7.066195393     -0.673644976      1.702265252
H       -5.568224351     -0.017324720      2.347984480
C       -5.369778562     -2.065164195      1.532584838
H       -4.602900546     -2.207477825      2.290967033
H       -6.131251246     -2.829547216      1.691761147
C       -4.796734126     -2.184974030      0.085529068
H       -4.605499687     -3.205888884     -0.230983334
C       -5.854441889     -1.378825023     -0.698050438
H       -6.859753706     -1.797995778     -0.607225332
H       -5.605898420     -1.252107196     -1.750837460
C       -3.323795017      2.422683080     -1.672339853
C       -3.608514765      1.412608755     -2.797109611
H       -2.794069428      0.695688470     -2.914058762
H       -3.710738770      1.955324762     -3.740862955
H       -4.526909275      0.855434030     -2.622183663
C       -2.061613022      3.215946504     -2.050837317
H       -1.202048929      2.557124530     -2.176681754
H       -1.799446215      3.971367096     -1.313902017
H       -2.230808495      3.728180651     -3.002246913
C       -4.520155318      3.377652557     -1.557898096
H       -5.429082698      2.865224275     -1.242949528
H       -4.716222468      3.821410320     -2.538425222
H       -4.330151570      4.197613992     -0.867525008
C       -3.079021836      2.465998088      1.496440268
C       -2.150548012      3.684330023      1.402499511
H       -2.105076735      4.174076763      2.379106748
H       -2.510351405      4.424197799      0.688677279
H       -1.132368137      3.408852154      1.128287605
C       -4.509345688      2.927702247      1.818662513
H       -5.201409311      2.091589057      1.891931046
H       -4.900550145      3.630229051      1.087430333
H       -4.505982346      3.435019639      2.788104674
C       -2.589113698      1.559140275      2.639113090
H       -2.650333707      2.109657170      3.581785912
H       -1.554621143      1.246711837      2.494310970
H       -3.201408389      0.662539892      2.733544357
C       -1.941362920     -2.977773859     -0.090424864
C       -1.971969543     -3.715332178     -1.288521004
C       -2.399058921     -3.078036907     -2.584989724
H       -1.820028872     -2.176332637     -2.794323366
H       -3.449098225     -2.778471910     -2.562938278
H       -2.267097475     -3.770029228     -3.415999298
C       -1.612596788     -5.061543147     -1.265945170
H       -1.646307938     -5.624535978     -2.192041161
C       -1.214921299     -5.701377505     -0.095240732
C       -0.804086427     -7.151750056     -0.103644429
H        0.248248620     -7.263876472     -0.379372253
H       -1.388539076     -7.727218151     -0.822711129
H       -0.933088334     -7.607452287      0.878406510
C       -1.184660873     -4.950833170      1.075560245
H       -0.882883261     -5.426841608      2.001740137
C       -1.538289455     -3.601733042      1.102572385
C       -1.501833688     -2.844713227      2.404029461
H       -0.914167543     -1.928604860      2.322115373
H       -1.074045098     -3.460196485      3.194858359
H       -2.502097754     -2.544418571      2.721088781
P        3.142009949     -1.495895305      0.148648211
Al       1.228387243      0.109144189      0.725486221
N        2.489735572      1.489728837      0.198138561
C        3.768160579      1.125352306     -0.083198051
C        4.279644013     -0.156101381     -0.114618497
C        5.785038374     -0.014979481     -0.371241321
H        6.289683614     -0.901556969     -0.744590690
C        6.470105027      0.606372864      0.883186925
H        6.294666731      0.027016628      1.786419985
H        7.551250737      0.662071343      0.738581199
C        5.840336744      2.027934015      0.942449867
H        6.602613252      2.805925967      0.886303487
H        5.266813792      2.199545588      1.851527236
C        4.939498475      2.071581951     -0.333613046
H        4.669860353      3.074232699     -0.650892990
C        5.782648078      1.217168755     -1.303132541
H        6.776120691      1.635812829     -1.481783876
H        5.287548398      1.030412794     -2.255034625
C        3.623074953     -2.497357785      1.713706175
C        3.811080503     -1.468533348      2.842732360
H        2.905242725     -0.881642785      3.006386704
H        4.034329947     -2.000198656      3.771741803
H        4.627561828     -0.779784041      2.641779643
C        2.463501394     -3.421777590      2.121342980
H        1.533752874     -2.864805466      2.236559071
H        2.290482845     -4.225727941      1.411317239
H        2.696342136     -3.880005010      3.086732536
C        4.913525340     -3.314053925      1.560565332
H        5.750989471     -2.702158984      1.224869395
H        5.186028490     -3.741967020      2.529807192
H        4.793873416     -4.143695735      0.865593478
C        3.147780290     -2.591355281     -1.436457851
C        2.280597098     -3.844253102     -1.254978340
H        2.143698416     -4.323896270     -2.227858155
H        2.748179161     -4.577349532     -0.599135669
H        1.289349935     -3.612531851     -0.865335845
C        4.559537807     -2.998698592     -1.887345784
H        5.171572100     -2.129623396     -2.119744340
H        5.085526421     -3.604107658     -1.152867106
H        4.477608532     -3.592939459     -2.802427477
C        2.529636304     -1.719368597     -2.542742297
H        2.545608119     -2.276426028     -3.483563381
H        1.496611485     -1.450805040     -2.321896523
H        3.093413486     -0.797844457     -2.687452335
C        2.112993294      2.865566693      0.076936753
C        1.970514201      3.663307720      1.225854702
C        2.229249109      3.110903402      2.603815438
H        1.574038142      2.266896160      2.829301794
H        3.252077577      2.744402490      2.704465699
H        2.069266942      3.877869245      3.361055885
C        1.602276436      5.000949881      1.080485848
H        1.505322849      5.612166192      1.970636016
C        1.368538621      5.574649573     -0.164886387
C        0.953098054      7.017996331     -0.294706265
H        1.244063515      7.595733092      0.582844348
H        1.404115706      7.485236754     -1.171319737
H       -0.131263789      7.111246825     -0.401784148
C        1.508454416      4.764134419     -1.288107604
H        1.330840495      5.185495476     -2.271378467
C        1.869752078      3.421861653     -1.192617621
C        2.003501328      2.590595058     -2.441266509
H        1.459499867      1.649109720     -2.350059603
H        1.618534497      3.130718820     -3.305639220
H        3.045278764      2.335355403     -2.648080597

128
6 B3LYP-D3
P       -2.853760749      1.418356552     -0.105736665
Al      -0.941482261     -0.145119271     -0.533908274
N       -2.213715505     -1.534593181     -0.110846921
C       -3.522372897     -1.186980513     -0.058996258
C       -4.026351330      0.095641233     -0.034072508
C       -5.544027673     -0.036990590      0.085523827
H       -6.120890878      0.836579144     -0.209800364
C       -5.885234873     -0.574555580      1.509405212
H       -6.965692141     -0.608981668      1.663729256
H       -5.459093310      0.044141755      2.295462412
C       -5.274506339     -2.007461073      1.484923504
H       -4.499042255     -2.148946263      2.234597479
H       -6.036123909     -2.769384890      1.652766833
C       -4.711619465     -2.132199397      0.034738694
H       -4.518555519     -3.152722588     -0.282621759
C       -5.766872025     -1.320471016     -0.747903016
H       -6.773818767     -1.735802127     -0.659372332
H       -5.514511454     -1.192556856     -1.799983198
C       -3.180718906      2.485616400     -1.653073958
C       -3.502813632      1.501510672     -2.791578846
H       -2.715031166      0.756728217     -2.918927952
H       -3.588525351      2.058836842     -3.728205165
H       -4.439062019      0.973702544     -2.617601852
C       -1.893493276      3.245528103     -2.013445884
H       -1.057387325      2.563036838     -2.166959678
H       -1.596553787      3.961869196     -1.251815611
H       -2.048061834      3.798315905     -2.944341297
C       -4.345983519      3.472080110     -1.508024168
H       -5.263239290      2.978529211     -1.186460716
H       -4.542628812      3.939345909     -2.477154915
H       -4.119507421      4.271599381     -0.804964917
C       -2.939719919      2.437361173      1.502749056
C       -1.952132913      3.609310313      1.447035456
H       -1.879538064      4.069081284      2.436229700
H       -2.272534315      4.385386516      0.752981546
H       -0.950328283      3.289796351      1.162085023
C       -4.354254082      2.946598889      1.820346462
H       -5.084908065      2.140440342      1.823832603
H       -4.692502895      3.708388272      1.123594590
H       -4.353726801      3.394838757      2.818113449
C       -2.504145358      1.466851791      2.615787108
H       -2.561840218      1.980055168      3.579232936
H       -1.479502582      1.121766536      2.473323516
H       -3.150792411      0.590309545      2.659385406
C       -1.828946708     -2.908063141     -0.115272112
C       -1.845331399     -3.645772915     -1.311107953
C       -2.321525180     -3.010709084     -2.590120034
H       -1.732097386     -2.121765252     -2.826939587
H       -3.359989417     -2.682764050     -2.513545706
H       -2.245260686     -3.706057124     -3.425074340
C       -1.407013893     -4.967272224     -1.296130041
H       -1.416309824     -5.532774370     -2.221066545
C       -0.941580432     -5.574244667     -0.132443365
C       -0.405118560     -6.981804884     -0.157239522
H        0.647079863     -6.991177031     -0.455900387
H       -0.948598481     -7.604728628     -0.868927053
H       -0.470094345     -7.452515553      0.824132238
C       -0.945712792     -4.827996026      1.041598287
H       -0.596334641     -5.284400205      1.960595950
C       -1.385440430     -3.505408730      1.074716705
C       -1.397109183     -2.735459081      2.367224645
H       -0.813299846     -1.815688546      2.290934860
H       -0.994208485     -3.334951160      3.182768641
H       -2.410205811     -2.433351243      2.636464087
P        3.020239567     -1.513457028      0.202528566
Al       1.179653288      0.090665161      0.818583820
N        2.435269703      1.456324738      0.280969665
C        3.691309054      1.079724779     -0.059128943
C        4.179746736     -0.208521957     -0.102101912
C        5.677204931     -0.093109354     -0.395820452
H        6.159042119     -0.989638838     -0.775067868
C        6.394065104      0.522391506      0.843092769
H        6.226480868     -0.055886473      1.748250253
H        7.472725587      0.564742469      0.678219392
C        5.782354494      1.952927730      0.912504112
H        6.552834324      2.721661557      0.847483200
H        5.219027396      2.128925858      1.827343968
C        4.862262161      2.007506713     -0.349304266
H        4.592739380      3.011353149     -0.663747797
C        5.670016127      1.135852735     -1.333855890
H        6.664397005      1.538661249     -1.540721461
H        5.146715767      0.949985827     -2.270997094
C        3.522987629     -2.515955090      1.745840589
C        3.767504995     -1.482164469      2.860578463
H        2.874160835     -0.887131489      3.060828458
H        4.029022555     -2.008624127      3.782283034
H        4.577173682     -0.799430427      2.616238443
C        2.356669257     -3.415191085      2.188226303
H        1.442475349     -2.838696368      2.326647673
H        2.144517426     -4.213937820      1.483403765
H        2.605551883     -3.878333811      3.147132172
C        4.793040698     -3.352510130      1.549618020
H        5.620697699     -2.753565610      1.168113754
H        5.102224425     -3.773936479      2.510355954
H        4.628229117     -4.186406067      0.869473042
C        2.943175884     -2.597986760     -1.372292688
C        2.011397756     -3.797480990     -1.163722292
H        1.809251659     -4.268746970     -2.128746333
H        2.458280310     -4.555652771     -0.522003511
H        1.051080841     -3.508229374     -0.738303254
C        4.326041278     -3.073449751     -1.843657709
H        4.976150672     -2.232845508     -2.078272726
H        4.830330848     -3.708012362     -1.119836615
H        4.202641888     -3.656933667     -2.760742479
C        2.356692036     -1.692368018     -2.468837705
H        2.333678596     -2.246305764     -3.411149772
H        1.341961356     -1.372295245     -2.233115643
H        2.964543180     -0.798875883     -2.613818478
C        2.021623041      2.810113628      0.110720846
C        1.853350964      3.637546033      1.232785187
C        2.156820436      3.130211385      2.617643193
H        1.446928960      2.356073580      2.919301377
H        3.146425009      2.675205840      2.666154107
H        2.109971904      3.937602894      3.347835984
C        1.396363228      4.941166635      1.048457041
H        1.265776368      5.576275975      1.917230379
C        1.100053188      5.447133651     -0.213277305
C        0.550107288      6.839595990     -0.383397017
H        0.860933863      7.494888159      0.430883325
H        0.877247791      7.287201335     -1.322715340
H       -0.543765328      6.828835978     -0.393057490
C        1.288429780      4.613435492     -1.312029230
H        1.064244183      4.986795524     -2.304847016
C        1.739834363      3.303386283     -1.174884471
C        1.913835984      2.423654814     -2.383138374
H        1.412867105      1.464168966     -2.240440863
H        1.505779566      2.899525740     -3.274103980
H        2.967387656      2.206351708     -2.571674844

128
6 M06-2X
P       -2.852918735      1.428252247      0.055246378
Al      -0.946799888     -0.108373641     -0.507400187
N       -2.206705445     -1.488905824     -0.094525168
C       -3.520117675     -1.154936837     -0.123669298
C       -4.035352882      0.116469316     -0.067589127
C       -5.551911001     -0.033056939     -0.041849691
H       -6.120194396      0.849877758     -0.327947400
C       -5.968008737     -0.646972012      1.324036741
H       -7.054186556     -0.712126683      1.400852360
H       -5.609139092     -0.064143251      2.168641964
C       -5.329710206     -2.060332263      1.268458769
H       -4.584735651     -2.217579594      2.046166247
H       -6.082622261     -2.841184350      1.367375034
C       -4.696406923     -2.112748428     -0.150586398
H       -4.474036416     -3.115546394     -0.505222894
C       -5.712409299     -1.272179464     -0.945259159
H       -6.717262176     -1.698419079     -0.924667427
H       -5.401927449     -1.087147762     -1.972711548
C       -3.105471372      2.669041566     -1.334704644
C       -3.483747523      1.859820768     -2.579394226
H       -2.762750515      1.063976301     -2.778667277
H       -3.495297322      2.529338631     -3.442895539
H       -4.469162603      1.405585574     -2.476560454
C       -1.765819168      3.369060034     -1.590861854
H       -0.998289853      2.654177977     -1.893958595
H       -1.390091896      3.898499641     -0.715077619
H       -1.883666886      4.098730918     -2.397214077
C       -4.195216893      3.707529051     -1.073416356
H       -5.140784366      3.244065589     -0.789051600
H       -4.363107358      4.280597925     -1.989060130
H       -3.904869774      4.412959224     -0.296242443
C       -2.994017551      2.227741619      1.753601816
C       -1.965492280      3.349701501      1.896342134
H       -1.923269703      3.668608493      2.941037187
H       -2.222122132      4.222221855      1.295036167
H       -0.967006379      3.014163793      1.605338410
C       -4.400495360      2.744662086      2.067060552
H       -5.161926147      1.993911064      1.857964732
H       -4.647411149      3.645213005      1.511809625
H       -4.457879688      2.989102215      3.131096021
C       -2.648300660      1.109729539      2.746443421
H       -2.740847074      1.498660078      3.763152705
H       -1.626139622      0.754298898      2.605532481
H       -3.324003866      0.258884750      2.641238866
C       -1.809096125     -2.854621708     -0.122272785
C       -1.794155485     -3.567279557     -1.329943003
C       -2.244389027     -2.906800429     -2.602941583
H       -1.635835830     -2.025184980     -2.817611923
H       -3.278714629     -2.564011509     -2.532506500
H       -2.167194924     -3.593897741     -3.443229041
C       -1.354013757     -4.885378835     -1.328965645
H       -1.343512298     -5.435650251     -2.263483534
C       -0.914919170     -5.510992117     -0.167150244
C       -0.383716418     -6.917511086     -0.206075826
H        0.660324987     -6.925302842     -0.527347011
H       -0.946003503     -7.532996587     -0.907419708
H       -0.431604361     -7.385134736      0.776098444
C       -0.941311547     -4.786542960      1.017195356
H       -0.611142929     -5.258533192      1.936195883
C       -1.383578034     -3.466982009      1.062638367
C       -1.427482564     -2.715537583      2.363289354
H       -0.854490517     -1.787409337      2.305739899
H       -1.029627045     -3.324063222      3.173892963
H       -2.450339325     -2.432169947      2.615748623
P        2.996122996     -1.499291008      0.222209064
Al       1.189044014      0.174804334      0.830768880
N        2.457035904      1.464967400      0.206551960
C        3.703497514      1.060588463     -0.139085937
C        4.180297531     -0.226072391     -0.123521197
C        5.679339541     -0.134161826     -0.399314798
H        6.161402660     -1.048905241     -0.732233236
C        6.378105525      0.530617709      0.816515707
H        6.214172857     -0.013272527      1.742985624
H        7.455307442      0.576559015      0.650430595
C        5.761367548      1.954495218      0.825221794
H        6.530885434      2.722508055      0.759062309
H        5.166695725      2.153903445      1.715784760
C        4.878094523      1.967176308     -0.457682032
H        4.619224062      2.959366669     -0.817211857
C        5.697413136      1.051597630     -1.383271952
H        6.699365056      1.438648741     -1.577290769
H        5.192084154      0.826731650     -2.321506770
C        3.474535569     -2.435281095      1.786442704
C        3.708467743     -1.366954056      2.862282597
H        2.796336489     -0.802577399      3.067065558
H        4.009066568     -1.861324789      3.789065255
H        4.485986958     -0.661258625      2.578252006
C        2.306144014     -3.308962194      2.257452631
H        1.385189095     -2.726386356      2.329182129
H        2.119596123     -4.157915930      1.604997540
H        2.535401545     -3.696983884      3.253494352
C        4.739386376     -3.277274984      1.631783860
H        5.571027005     -2.685506442      1.243639523
H        5.033217805     -3.670645838      2.608508561
H        4.578111691     -4.128471494      0.971396101
C        2.951004808     -2.630782012     -1.288032833
C        2.100824237     -3.869697773     -1.011689021
H        1.886687697     -4.373370356     -1.958110120
H        2.616506132     -4.583375703     -0.368988936
H        1.142579571     -3.609781586     -0.554142748
C        4.348658822     -3.025366246     -1.771659131
H        4.895123893     -2.150760622     -2.122550220
H        4.944565261     -3.525209101     -1.011590809
H        4.243335009     -3.710390257     -2.617350286
C        2.288790011     -1.820793473     -2.407538135
H        2.335209155     -2.400284362     -3.333055121
H        1.244705803     -1.602084368     -2.184733446
H        2.807305157     -0.873844956     -2.569794609
C        2.029852993      2.790206379     -0.081178425
C        1.737363953      3.672280722      0.966991485
C        1.948342889      3.268512631      2.400743273
H        1.189561793      2.555646174      2.732685927
H        2.913186282      2.777931674      2.530283932
H        1.904625862      4.138885174      3.053269329
C        1.261015605      4.945248633      0.663702269
H        1.034886145      5.624872017      1.478118012
C        1.083836889      5.372181565     -0.645324480
C        0.524785804      6.734509971     -0.951075703
H        0.693765950      7.425513122     -0.126596482
H        0.976495598      7.154312056     -1.849156224
H       -0.553048742      6.679378954     -1.121933622
C        1.397490922      4.485774781     -1.669213980
H        1.259284281      4.795362067     -2.699602699
C        1.852332660      3.198934920     -1.412261243
C        2.122507329      2.243890135     -2.540089382
H        1.639418565      1.283300729     -2.346722189
H        1.744672019      2.643459955     -3.479611286
H        3.190919057      2.051739750     -2.660886019

128
6 M06-2X-D3
P       -2.848677092      1.429717705      0.052762983
Al      -0.942371577     -0.105486584     -0.505847529
N       -2.202293911     -1.485703861     -0.095267475
C       -3.515855749     -1.152573850     -0.125761473
C       -4.031445230      0.118633052     -0.070781927
C       -5.547907228     -0.031326920     -0.045172968
H       -6.116487067      0.851204009     -0.331848697
C       -5.963647916     -0.644691803      1.321084053
H       -7.049767102     -0.710003025      1.398233082
H       -5.604550617     -0.061293035      2.165193336
C       -5.325021684     -2.057929566      1.266188179
H       -4.579839148     -2.214472969      2.043834782
H       -6.077532977     -2.839046228      1.365689161
C       -4.691652878     -2.110872764     -0.152849902
H       -4.468805157     -3.113694855     -0.507095909
C       -5.707777841     -1.270956302     -0.948035495
H       -6.712454560     -1.697498804     -0.927552038
H       -5.397104161     -1.086148083     -1.975468827
C       -3.098524339      2.668614116     -1.338342302
C       -3.474119327      1.857902307     -2.582733952
H       -2.752069705      1.062206098     -2.779016708
H       -3.483645480      2.526183314     -3.447166412
H       -4.459512017      1.403294861     -2.481589391
C       -1.757776495      3.366805696     -1.592674489
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H       -1.380469219      3.892620621     -0.715433029
H       -1.874073098      4.099032612     -2.396923544
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H       -4.355294504      4.279770699     -1.995650258
H       -3.897432437      4.414013052     -0.302814912
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C       -1.958991747      3.349561337      1.893835594
H       -1.916415837      3.668036629      2.938650325
H       -2.214510357      4.222556058      1.292729321
H       -0.961002257      3.012614088      1.602935832
C       -4.394700063      2.747303492      2.063952301
H       -5.157123772      1.998077815      1.852932538
H       -4.639523074      3.649036364      1.509569405
H       -4.452826102      2.990344694      3.128241199
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H       -1.620446361      0.756463958      2.602583855
H       -3.317535122      0.258306740      2.635378201
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C       -1.785630599     -3.564942472     -1.326866371
C       -2.230800268     -2.905005118     -2.601865393
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H       -3.265737239     -2.563154052     -2.535984008
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H       -1.331319565     -5.434138032     -2.257060426
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C       -0.373668189     -6.911768915     -0.194742509
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H       -0.611121984     -5.251783826      1.944665962
C       -1.381763794     -3.461661835      1.066910618
C       -1.427977071     -2.708025353      2.366204643
H       -0.855710876     -1.779501684      2.307389814
H       -1.030262695     -3.314682966      3.178240976
H       -2.451287062     -2.425290641      2.617366053
P        2.988605184     -1.500489651      0.220771828
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N        2.454368326      1.464498973      0.211687390
C        3.698703102      1.058820982     -0.139583112
C        4.173389470     -0.228560506     -0.127190595
C        5.671925555     -0.138580520     -0.406183517
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C        5.689657564      1.048399865     -1.388693582
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H        5.181938232      0.825376784     -2.326091992
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C        3.704164788     -1.369131910      2.859309097
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H        4.477981553     -0.660183337      2.573173716
C        2.302779709     -3.311595812      2.255950084
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H        2.116060910     -4.160898343      1.604052633
H        2.533385673     -3.698992341      3.251911413
C        4.735133923     -3.277845878      1.625538692
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H        5.030652225     -3.673260624      2.600910288
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C        2.096099785     -3.872578776     -1.010479155
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C        1.947375560      3.265545137      2.407448413
H        1.189036421      2.551784641      2.738514274
H        2.912402505      2.775162421      2.536138776
H        1.903300866      4.135031061      3.061067172
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H        1.032118822      5.622487250      1.487352146
C        1.079313548      5.371114296     -0.636389817
C        0.516333936      6.732017847     -0.940756641
H        0.679066913      7.421350450     -0.113663451
H        0.969903398      7.156015081     -1.835928846
H       -0.560606993      6.672828537     -1.116184260
C        1.392500625      4.485640243     -1.661212325
H        1.251730715      4.795226352     -2.691256759
C        1.847273453      3.198576326     -1.405546234
C        2.112597068      2.242779548     -2.533885890
H        1.629680270      1.282608139     -2.337705739
H        1.730740829      2.641835178     -3.472030792
H        3.180380894      2.050094855     -2.659171813
