145
2H,opt, B3PW91-D3/B1, E+ZPVE = -3965.658043 au, free E = -3965.753966 au
Si    1.685686130821      1.027380076124     -0.510665039182
H     1.861537144147      0.448894034440     -1.880371144534
Si   -0.046121003535     -0.123038009428      0.519127039544
Si   -1.569934121629     -1.092134083181     -0.756457057076
Si   -0.825144062909     -4.059240311220     -1.166721087250
Si   -0.385874029572     -1.949354150953     -3.553243269438
Si   -0.160934012041      3.695134279892     -0.570890042535
Si    2.560196197354      3.492808264210     -2.178711164943
N     3.129288238475      1.013249075036      0.487207037192
N    -3.286193251049     -1.055398079962     -0.651682052024
C    -4.220261322647     -0.073050005575     -0.065841004861
C     4.055523312014     -0.101166007747      0.713092055750
C     2.348089181616      3.286651248666      0.679633051438
H     1.691613127681      3.136374239345      1.547817116173
H     2.667652204853      4.336667331417      0.704965052104
C    -1.520660115470     -1.133839087227      3.089020236415
H    -2.252326170950     -1.533767116247      2.372624183134
C    -1.432874107868     -2.457481189372     -2.037314157327
C    -3.491040267145      0.959864070750      0.804176060013
H    -2.955074224385      0.451506034291      1.609755122375
H    -2.737347208677      1.483764115510      0.209492015981
C     1.580999122654      2.926316224374     -0.633904046004
C     5.244722398856     -0.065246004842     -0.272973021019
H     5.795553464466      0.877850069283     -0.154680011688
H     4.854511371195     -0.085472006511     -1.298124100968
C    -5.271169402444     -0.782295062318      0.812627063014
H    -4.752980365558     -1.314204098906      1.622481126116
H    -5.816961435910     -1.533423119285      0.227725017596
C    -5.521918396141      1.256605097433      2.252689170667
H    -5.033443386759      0.749749058098      3.094687237909
H    -6.228604501995      1.981782153939      2.679476204806
C     3.553168269146      2.358848180604      0.854784063807
H     3.881231297197      2.397639185461      1.901027144523
H     4.402270334577      2.709345207159      0.242084018405
C     5.550218424994     -1.284062099302      2.387895180186
H     5.930371475934     -1.242967093746      3.417554258677
C    -3.882441298020     -2.186240166548     -1.379275104302
H    -4.071172310958     -3.019495230783     -0.691432053058
H    -4.848197371138     -1.901040146408     -1.808706135523
C    -2.920949224046     -2.587985199737     -2.502534192037
H    -3.155286240459     -3.598488273484     -2.861338216588
H    -3.107519235853     -1.910705145520     -3.348446255300
C    -0.752024059884     -2.347921178423      3.678150283167
H    -0.280344021409     -2.903544219195      2.853758218172
H    -1.463301111755     -3.038543230449      4.156399317928
C     4.618025350100     -0.085743006647      2.150878166764
H     3.782291286249     -0.089654006996      2.861790218627
H     5.186878393608      0.836771066047      2.322803177037
C     0.324266024653     -1.933350148160      4.685836355915
H     0.874511066677     -2.820646216549      5.026562383863
H    -0.155579011866     -1.516754115318      5.581868410421
C    -0.900382066121      3.538603268630      1.159797088703
H    -1.956006147103      3.837113292522      1.129554085037
H    -0.852054064839      2.509044194056      1.530458117991
H    -0.395366030057      4.190666317689      1.881986145872
C     6.189739449366     -1.254527097753     -0.038893002977
H     7.027603515146     -1.196923090263     -0.746969057171
C     0.605857048545      0.333268025527      3.495907269058
H     1.389695107054      0.967125075829      3.062877234573
C    -4.929714374625      0.702482051908     -1.200989092449
H    -5.461116406491      0.012072000934     -1.868538143276
H    -4.163799316703      1.211026092582     -1.801591135739
C    -5.929304442929      1.714944129248     -0.621592049376
H    -6.430474509766      2.236037169165     -1.448153111371
C     3.317262252775     -1.434737108124      0.514347039134
H     2.465084185831     -1.484725111978      1.201416090863
H     2.901132224002     -1.477687112775     -0.502025038410
C     0.862068066929     -3.910762298167     -0.352242026634
H     1.677206128907     -3.756098287740     -1.063779083396
H     0.881584065663     -3.083779233190      0.365484027935
H     1.067366079628     -4.841449371652      0.193199014675
C    -6.269482491961      0.237568018175      1.383319103298
H    -7.014639519229     -0.294105022294      1.989681150984
C     5.417577395810     -2.564233195334     -0.256385019801
H     5.039106382381     -2.611684201746     -1.287374097993
H     6.084863450837     -3.426364260815     -0.116293008790
C     4.247724325386     -2.632999202039      0.734745057427
H     3.676255278271     -3.556342268994      0.574821046313
C    -2.261056172071     -0.325374024973      4.193668319056
H    -2.198842168184     -0.845628064417      5.160172394799
H    -3.330818255155     -0.272102020667      3.955964301270
C    -1.713994129083      1.098710084186      4.347139331125
H    -1.955648148110      1.664437129515      3.433825263143
H    -2.225637169314      1.615517121768      5.170557392476
C    -0.686795052745     -0.121673009415     -3.913768300113
H    -0.313038023806      0.140746010590     -4.911698376430
H    -1.750055134971      0.146425011177     -3.877977296333
H    -0.160195012308      0.511756039153     -3.191460241564
C    -4.476935339373      1.978755148947      1.393421107565
H    -3.911536299270      2.685069206153      2.014241156128
C    -1.375559105241      2.931743222818     -1.797527139135
H    -2.366276178147      3.379425259851     -1.645935124350
H    -1.094136082425      3.093407237520     -2.841601217560
H    -1.474192114009      1.853143144120     -1.637868124112
C     1.304640098565     -0.908438070056      4.110525312636
H     2.013691155754     -0.590181045686      4.890289373090
H     1.902706144558     -1.397614106999      3.329444251720
C     6.725277514735     -1.211429092808      1.400270105821
H     7.415047570223     -2.049824156206      1.571566120141
H     7.296216532625     -0.286106021861      1.561960119001
C    -0.193779014637      1.146671085171      4.559557349624
H     0.128198009904      2.195181166514      4.532941347990
H     0.041385003155      0.782404062248      5.570724413816
C     1.461123113450     -2.217086167689     -3.328861251853
H     1.822246140875     -1.782525138755     -2.392280181001
H     1.728660133661     -3.279660250987     -3.342984257072
H     2.001420154487     -1.727434130519     -4.148734317770
C    -2.037278157398     -4.553841346317      0.196580014904
H    -1.608422124885     -5.379001432712      0.779081061962
H    -2.230339168468     -3.730344284094      0.895870068058
H    -2.998117226646     -4.899686375675     -0.200929015262
C    -6.970747547323      0.968990076375      0.227523017410
H    -7.708558588938      1.678551128138      0.626313045994
H    -7.520465552092      0.250028019330     -0.396617030474
C     4.782184366738     -2.594646197191      2.172415167496
H     3.949539300993     -2.666150204024      2.885564220927
H     5.441075405716     -3.454993263288      2.356402180482
C    -0.760655057234     -5.466122423266     -2.424655186885
H    -0.601840048173     -6.419729512808     -1.905657143821
H    -1.687266127084     -5.555481410241     -3.003541229947
H     0.066819004852     -5.336131407910     -3.131684236639
C     3.305889254716      5.202734396109     -1.875756142120
H     2.570393194229      5.946179429140     -1.554901116754
H     4.091377314345      5.154606392075     -1.111644086336
H     3.773495286141      5.569396443510     -2.798391212250
C     4.023676308605      2.393957180746     -2.650332201742
H     4.534295348525      2.856745217363     -3.505535268095
H     4.755663363003      2.291633176541     -1.844871140615
H     3.715687286113      1.388370105432     -2.953896228203
C    -5.179663395200      2.727993207035      0.254508019632
H    -4.442089340324      3.274895247990     -0.348749026570
H    -5.880290458595      3.470291264254      0.661249052800
B    -0.403226030972     -0.232694017893      2.412029181769
C    -0.110938008614      5.556286447590     -0.910649067855
H     0.571870041758      6.068681475151     -0.222073017219
H     0.190430014285      5.807589442241     -1.933211149172
H    -1.112154086202      5.976698456951     -0.749504059615
C    -0.949604070032     -2.942265224484     -5.056185387589
H    -0.842583062107     -4.021135305291     -4.903746376991
H    -1.995167152691     -2.743208211842     -5.317062399907
H    -0.337826026026     -2.666308205767     -5.924512478351
C     1.478558112068      3.540326269753     -3.725623282185
H     2.112712162572      3.763189289336     -4.593179351112
H     1.003044077002      2.569648197330     -3.908248298767
H     0.692801050476      4.301590330624     -3.688374283957
145
2H,opt', B3PW91-D3/6-31G(d), E(el)=-3966.783305966184 au, ZPVE=1.294985211496 au, Enthalpie=-3965.421611828462 au, Free Energy=-3965.583248788085 au
Si    1.447266409192      0.984222021445      0.095061578772
Si   -0.106373338348     -0.466243215153      0.802425492278
Si   -1.611860976829     -0.890967147747     -0.936949957147
B    -0.393981613553     -0.042638607173      2.690396235075
H    -1.198958594935      0.092655065146     -2.001474947869
N     3.093592947702      0.917505451873      0.603984233510
C     1.577114781486      2.643600468630     -0.800432267190
N    -3.352378936720     -0.906283810462     -0.707153273876
C    -1.540749349506     -2.653178373316     -1.666328105007
C     0.642308408429      0.571993528104      3.726396411945
C    -1.759632603104     -0.374305529060      3.440538647701
C     3.738089770531      2.232709323605      0.543660223827
C     2.696830621410      3.276947574823      0.096609560590
C    -3.969911224159     -2.111018355848     -1.261576856424
C    -2.986084984315     -2.729250900625     -2.253544269978
C     3.910941272653     -0.266934362227      0.985300541063
Si    2.173014420195      2.400961075120     -2.609170461514
Si    0.026740849627      3.762107311917     -0.677868638164
C    -4.245900756007      0.172173696698     -0.289485248615
Si   -1.312055519220     -3.969639064644     -0.299848457870
Si   -0.286197119269     -2.821607800886     -3.080186948363
C     0.055353509927      1.859699030257      4.351361672619
C     0.943116673294     -0.544459391812      4.759189477519
C    -2.321320334327      0.956654746320      3.999355858156
C    -1.460893553704     -1.437785909528      4.528105850057
H    -2.530020574100     -0.800879291419      2.783507425859
H     1.596628737380      0.862502839124      3.271732570864
H     4.580411520520      2.212183796541     -0.154652670742
H     4.138463522694      2.512804231627      1.527316431923
H     3.206301854017      4.102966997882     -0.416215289604
H     2.241467369638      3.714729862945      0.996583251956
H    -4.905903139095     -1.868017497054     -1.781157270238
H    -4.232122807903     -2.834094987588     -0.471511950215
H    -3.048627809932     -2.145207169094     -3.182163092141
H    -3.283434402545     -3.754996998924     -2.508375583167
C    -3.447719432439      1.266301205769      0.429263222976
H    -2.678226267368      1.663759572255     -0.244481297212
H    -2.922433638537      0.823767896013      1.279788115952
C    -1.265498933695      3.386116804295     -1.997774315589
H    -1.523423814461      2.323326148210     -2.039993361035
H    -0.932344846320      3.695276254323     -2.994539774394
H    -2.179964426907      3.945019270652     -1.767434305666
C    -0.804197025881     -1.735313653232     -4.545592971468
H    -1.094255212778     -0.726042971760     -4.236758624564
H    -1.642934732120     -2.176944420364     -5.095894352113
H     0.034702869460     -1.640319007564     -5.245825759268
C     1.035904603586      1.280468096739     -3.606938805577
H     1.452272224488      1.166285355315     -4.615647596028
H     0.019640968684      1.668551697809     -3.706384880769
H     0.961908304571      0.280694197351     -3.172809755487
C     4.350435981574     -2.715630448694      0.486865952898
H     4.045504085622     -3.547838070230     -0.161177335096
C     3.544891634247     -1.470379774785      0.097458694532
H     3.722013721912     -1.214675026766     -0.955387464789
H     2.475841021635     -1.681819676803      0.200358485407
C    -4.360938014195      2.407439013897      0.896644954280
H    -3.750698635311      3.160543292926      1.411584630754
C    -2.181155311811     -5.572359331522     -0.816742977781
H    -1.892136000259     -5.910166937749     -1.817210972325
H    -3.271280480703     -5.455624477185     -0.801115588554
H    -1.927630557287     -6.369227649698     -0.106605764237
C     1.466022488092     -2.328807234085     -2.568597984194
H     2.072037820758     -2.104087167848     -3.454535901681
H     1.969906694969     -3.120452101475     -2.006689611238
H     1.461303794921     -1.440324047968     -1.929754176473
C    -6.247434778396      0.781853102057      1.141480897581
H    -7.005131739962      0.377809609822      1.826256005573
C     3.896534630011      1.622434217973     -2.680858002526
H     3.969853282872      0.725808109646     -2.057922477254
H     4.679642573133      2.323074645568     -2.371008200205
H     4.108948072944      1.330542160119     -3.716669984461
C    -5.317214792102     -0.352893579980      0.689180864590
H    -4.810659994447     -0.807615380173      1.551933392050
H    -5.910003204693     -1.142729444111      0.210090813491
C     2.310301500906      4.064913538787     -3.498248368346
H     2.821730552560      3.913621875230     -4.456935528254
H     2.894153203419      4.792564287263     -2.923167077353
H     1.331276027462      4.506309205643     -3.711186802483
C    -0.765754246612      3.646597011045      1.030442137278
H    -1.633222574605      4.316975023601      1.068361703842
H    -0.068531408176      3.972693926504      1.810904164586
H    -1.097898839252      2.634710578804      1.278594663119
C     0.544539360697      5.574921892686     -0.853790481892
H    -0.336393984723      6.209636407861     -0.695515535722
H     0.957411148751      5.818707144784     -1.836239098405
H     1.286058123363      5.854670183533     -0.096509018567
C    -0.225488455125     -4.593876513699     -3.745850864507
H     0.420997428673     -4.636975662836     -4.631310624285
H    -1.222247617991     -4.937279919511     -4.047355149475
H     0.167586826375     -5.305340757267     -3.011684447323
C     5.420132273996      0.000288146420      0.804698334348
H     5.739200821072      0.845631343166      1.426896965130
H     5.631664204841      0.260760052881     -0.240925310399
C    -4.946882183482      0.830209453166     -1.501442890939
H    -5.526601004947      0.082404805771     -2.058111469388
H    -4.175251208261      1.212305953377     -2.183787817957
C     0.504812027261     -4.358354988616      0.054704209333
H     0.559975251461     -5.016224028854      0.931195536945
H     1.052838943974     -3.440479009070      0.294078388237
H     1.013441162756     -4.862614429384     -0.773505218885
C     3.647144703534     -0.655190507467      2.448189327200
H     2.579374094024     -0.871525182912      2.545929435780
H     3.874890188771      0.194969510894      3.105620380803
H    -2.584721683781      1.599745347938      3.148859494904
H    -3.262958038906      0.763462735198      4.536001226029
C    -6.937010758732      1.397517950124     -0.086105931400
H    -7.624683012309      2.194661625733      0.229163406709
H    -7.540621014299      0.636388698453     -0.600510654663
C     5.846113366146     -2.428647562112      0.308573795331
H     6.064015415886     -2.197662592712     -0.743528884832
H     6.441029733770     -3.312859072688      0.575672817699
C     4.465496814649     -1.889179001697      2.849215023565
H     4.253921359327     -2.130558016420      3.899151028485
C     4.062018580923     -3.069422137604      1.953178257807
H     4.619516103022     -3.971643254234      2.240094442522
H     2.994253843158     -3.292390622608      2.081195828368
C    -5.054206819122      3.037782681004     -0.318636254881
H    -5.704455444596      3.864003101147      0.001563856023
H    -4.306786473171      3.460934684594     -1.003125251115
C    -5.421632841948      1.857010548585      1.859870424896
H    -4.939706200140      1.428888503203      2.748027342884
H    -6.074381269496      2.670743113063      2.205869255548
C    -5.877712984016      1.963987779688     -1.044284536515
H    -6.371197137438      2.406143938928     -1.920444676714
H    -2.368844118838     -1.621210887002      5.123143495732
H    -1.242442764482     -2.384152927799      4.015805505685
C     6.235945193947     -1.242673018093      1.201204185820
H     7.301822234897     -1.014121973691      1.069203533136
C    -2.055969373842     -3.459875462439      1.365841227382
H    -2.277524807175     -4.354413728928      1.961476308767
H    -2.972874998552     -2.870026183369      1.275702859654
H    -1.333802336356     -2.857903372263      1.926322987321
C     5.960405187891     -1.591944449348      2.671118682204
H     6.259638246824     -0.757036304448      3.320293093182
H     6.560404664417     -2.462734187309      2.968785863969
H     0.727497607189      2.225351645425      5.143126110660
H     0.057493963730      2.630667581902      3.570479065308
C    -0.290175656161     -1.117782429291      5.471813508465
H    -0.616966083346     -0.425180952628      6.252673086959
H    -0.000990087449     -2.035962516324      6.001532216463
H     1.450784924271     -1.367619797238      4.236098896410
H     1.659544487682     -0.174153943896      5.508765818601
C    -1.370811975642      1.745073260224      4.908816410524
H    -1.350023740480      1.291794273945      5.903895086006
H    -1.777705926899      2.754833640881      5.057592835762
145
TS1H, B3PW91-D3/6-31G(d), E(el)=-3966.755448070077 au, ZPVE=1.292492199626 au, Enthalpie=-3965.462955870451 au, Free Energy=-3965.556395257964 au
Si    1.298540451306      0.803411319100     -0.224471863627
Si   -0.113507247521     -0.329409136804      1.119340953100
Si   -1.293333093415     -0.849941075759     -0.757214593241
B    -0.523518565306      0.016901681140      2.987033746518
H     0.179295061180      0.049537662598     -1.458412459565
N     3.002751527261      0.743759041599      0.189879815821
C     1.430855056118      2.534938825279     -1.017979955962
N    -3.035427724824     -0.656450924102     -0.881765021535
C    -1.273666745501     -2.487674377893     -1.750701245923
C     0.506301917771      0.655613235386      4.011841906526
C    -1.854585255925     -0.404558629129      3.738351794061
C     3.656850204228      2.048550610308      0.132622333458
C     2.602174801024      3.120355881025     -0.171613513301
C    -3.677645050191     -1.773800343193     -1.581079419179
C    -2.646256464320     -2.414056429734     -2.486936723253
C     3.776368332209     -0.357908909007      0.800208231546
Si    1.953664042817      2.381963963679     -2.855452855931
Si   -0.073262173411      3.672714112763     -0.759739124505
C    -3.981055140403      0.321199331710     -0.304455717729
Si   -1.283717972046     -3.885238667800     -0.421123891442
Si    0.009233126708     -2.797036827380     -3.131181957552
C    -0.143746923789      1.895171599723      4.670534356209
C     0.892806356396     -0.475192827459      4.999522446094
C    -2.469693682330      0.854154940283      4.393947583638
C    -1.451376928975     -1.524040035588      4.734250942977
H    -2.619160366656     -0.833381430116      3.074293692909
H     1.432324180683      1.004694257375      3.539173008889
H     4.459139207048      2.059968353275     -0.615159771382
H     4.123641234973      2.279666366075      1.100316439819
H     3.076904178867      3.978350814254     -0.666957051689
H     2.215323778798      3.498960086037      0.785859066817
H    -4.539091420589     -1.437182734138     -2.169820252850
H    -4.056515049858     -2.510179254367     -0.855645176628
H    -2.564559834722     -1.787490911555     -3.382143223102
H    -2.991707391526     -3.400007295820     -2.823838431114
C    -3.274742616190      1.312023812566      0.624350559075
H    -2.491481077595      1.837483101597      0.072264496388
H    -2.774158912198      0.766142862432      1.429450537415
C    -1.460555729919      3.261879229116     -1.971920992400
H    -1.686559386675      2.190824646537     -1.987717866277
H    -1.185414580648      3.562905057007     -2.989201915794
H    -2.377571866927      3.797973959352     -1.704965749307
C    -0.467707522684     -1.820527288139     -4.686901780760
H    -0.826990665365     -0.808111879217     -4.482244071406
H    -1.244195807545     -2.347591718214     -5.253570559719
H     0.409499214956     -1.730698804451     -5.339084275577
C     0.782200653955      1.341931504602     -3.900793649400
H     0.957099393354      1.559973758085     -4.961997429090
H    -0.277467922815      1.501045076556     -3.690134147690
H     0.997681582784      0.283024683574     -3.742519280299
C     4.112998702982     -2.872321656440      0.802309534150
H     3.771569792104     -3.803794043156      0.330812089894
C     3.382311242027     -1.691587691911      0.154173426442
H     3.627019380151     -1.637128392812     -0.911900352037
H     2.298577755888     -1.828486357137      0.233084434711
C    -4.263476108188      2.323997057260      1.220449308295
H    -3.707140282158      3.008191405357      1.874379494895
C    -2.239171104545     -5.386947413144     -1.069655345772
H    -1.882723442713     -5.758635484380     -2.033675129963
H    -3.306527366150     -5.154778182470     -1.168153559989
H    -2.150879044831     -6.203088115207     -0.341708384925
C     1.791230107653     -2.403055053503     -2.693160711543
H     2.419047564911     -2.530408624048     -3.583676026426
H     2.170243582328     -3.071932049148     -1.916364111114
H     1.910195940542     -1.375942419725     -2.339075943417
C    -6.069075692518      0.603400243647      1.111430923643
H    -6.828926075181      0.054543545024      1.683640032474
C     3.645500835551      1.553812374370     -3.063158604778
H     3.733459292337      0.643333458987     -2.460415807959
H     4.474285610820      2.221338832696     -2.804346405495
H     3.765418977129      1.275345055508     -4.117801181320
C    -5.067463828853     -0.402695752686      0.525180795201
H    -4.578346134224     -0.971617005410      1.327921091260
H    -5.614258348889     -1.120300804577     -0.097431125347
C     2.101172325062      4.091190585078     -3.657637622617
H     2.636334758324      3.989294187795     -4.610006422690
H     2.659449127735      4.800731566213     -3.036918964419
H     1.121193396586      4.529276103396     -3.875148946599
C    -0.676797637435      3.620619793435      1.033819625225
H    -1.616787982075      4.180285812604      1.118149590159
H     0.051616722033      4.107229456154      1.693991516849
H    -0.841517965460      2.606690935872      1.408137707642
C     0.399721070264      5.490119137077     -1.014189446866
H    -0.427673679989      6.117955582867     -0.659694587553
H     0.595616856783      5.755394235842     -2.056003941204
H     1.284401436591      5.757909474918     -0.424694665608
C    -0.025629265414     -4.604893911162     -3.700885979249
H     0.644241633384     -4.706621117020     -4.564323742415
H    -1.027277075457     -4.905618577986     -4.028962313562
H     0.310253907886     -5.313922837290     -2.937424663903
C     5.298074076676     -0.195703218507      0.582388182092
H     5.659431400805      0.737473212272      1.030289148760
H     5.510114429784     -0.144003219617     -0.494542281767
C    -4.671413745222      1.135635788026     -1.424386702040
H    -5.197779904609      0.465530310835     -2.115690429679
H    -3.902878283522      1.657384447459     -2.006385757550
C     0.467688250599     -4.383161874584      0.073121195344
H     0.418580845135     -5.117859325577      0.886132720678
H     1.008607218535     -3.508643074310      0.450306666638
H     1.048169536498     -4.824068602406     -0.743189134434
C     3.501950807061     -0.434483051074      2.313686776350
H     2.425183545269     -0.576503736069      2.454387537528
H     3.771753814254      0.519314214716      2.788304190408
H    -2.807811741963      1.517078133001      3.585772480144
H    -3.372667603785      0.579300192919      4.960426339715
C    -6.742143027387      1.377107910229     -0.031945848277
H    -7.481701210348      2.080551937308      0.374672003821
H    -7.284946414515      0.683669659988     -0.689879817606
C     5.621409833140     -2.696386966204      0.587954032667
H     5.851799543334     -2.697979264847     -0.486525496025
H     6.174749914199     -3.531720277531      1.039327937389
C     4.265855083618     -1.598012738009      2.956574197932
H     4.049355500286     -1.620919304575      4.032921606477
C     3.803140877364     -2.910697124354      2.306060926015
H     4.309651359104     -3.766427958888      2.773649541150
H     2.723807475190     -3.045467745612      2.463033553015
C    -4.940359344359      3.114973586391      0.094519830604
H    -5.647233598587      3.844106861693      0.514385370655
H    -4.191269818952      3.682963526129     -0.471955426866
C    -5.332278865861      1.581527218870      2.032884365851
H    -4.868697383943      1.034149232748      2.862718262942
H    -6.039580226105      2.298142299513      2.472937966424
C    -5.675344721962      2.137921478424     -0.833195575340
H    -6.152777873892      2.691839646540     -1.652545821741
H    -2.328818490771     -1.824731351748      5.327084820042
H    -1.169477224284     -2.407430035058      4.143367490925
C     6.061374100646     -1.369765738380      1.221625663242
H     7.136734550940     -1.219605768371      1.056655437324
C    -2.160559830252     -3.414583040646      1.195887122365
H    -2.424017537504     -4.338795344865      1.726528190862
H    -3.080602736258     -2.840241109682      1.051051075298
H    -1.503877952977     -2.830525649911      1.848062792858
C     5.772150826361     -1.407574779833      2.730301173166
H     6.108163700213     -0.473953328862      3.203172255176
H     6.334433626272     -2.226842510226      3.199412919387
H     0.535364860634      2.309933328138      5.431177075014
H    -0.239897958999      2.667776106642      3.894086961717
C    -0.290341613816     -1.180734237746      5.682372367668
H    -0.658800274171     -0.564799760251      6.507703020807
H     0.069877817640     -2.107199536157      6.150328811347
H     1.467792157975     -1.226346088087      4.438046372990
H     1.576425005224     -0.082493593476      5.767833569612
C    -1.525738938967      1.661284634072      5.294760110427
H    -1.419312277985      1.165161403655      6.263766353944
H    -1.989046110542      2.633202305446      5.513828390827
145
2H,opt, B3PW91-D3/6-31G(d), E(el)=-3966.793436145790 au, ZPVE=1.294908351061 au, Enthalpie=-3965.431892356216 au, Free Energy=-3965.592928560395 au
Si    1.581866228095      0.678625095887     -0.490857752378
Si   -0.139802679686     -0.215423451780      0.799956005138
Si   -1.726315966618     -1.179648435555     -0.442373673151
B    -0.526428206852      0.333102728117      2.630780265064
H     1.633468409815     -0.092524714712     -1.770388159098
N     3.110959667063      0.714159026128      0.361185942920
C     1.603643009456      2.545534682523     -0.853051412239
N    -3.446987145237     -1.057988904104     -0.431992766715
C    -1.618964221824     -2.756342657104     -1.474737120928
C     0.613715916439      0.942259423949      3.557596137659
C    -1.827749958169      0.052724714954      3.492076215294
C     3.484718374836      2.058352948140      0.779381944537
C     2.311628044093      2.999013769931      0.463473533169
C    -4.066404030417     -2.291500806338     -0.938638615850
C    -3.102388237452     -2.910446158975     -1.950322215539
C     3.897848138728     -0.422533542137      0.835385908505
Si    2.726706623827      2.805502787429     -2.385194583163
Si   -0.068742591017      3.430046774647     -1.051925848705
C    -4.353728722304      0.040774949781     -0.058507439284
Si   -1.096617081344     -4.222716179422     -0.346491119928
Si   -0.551935469941     -2.586144094947     -3.055889703223
C     0.102673714378      2.291674739282      4.117676102478
C     0.949151878031     -0.106654739612      4.648339535755
C    -2.317367465231      1.410402412968      4.056292058415
C    -1.461536749275     -0.999541836714      4.567571694888
H    -2.656659419009     -0.377244657881      2.911219495948
H     1.545827344965      1.151801081712      3.016265963964
H     4.394368487632      2.399212566746      0.256384410398
H     3.707170769734      2.101621858097      1.856656723946
H     2.661503913252      4.038948392796      0.417655919339
H     1.599893971353      2.944742699915      1.299497091066
H    -5.022513713248     -2.073638681846     -1.424470934905
H    -4.278883440282     -2.976768749751     -0.108896853148
H    -3.247844296834     -2.377828071707     -2.900964971961
H    -3.367410948164     -3.957862714211     -2.141684011492
C    -3.576308157873      1.220214966266      0.534949946776
H    -2.849152878427      1.586821332114     -0.195797872591
H    -3.004514513489      0.884646494064      1.401337906300
C    -1.254876889575      2.530490184605     -2.218635164812
H    -1.417342339692      1.498319998058     -1.891148412514
H    -0.904698420914      2.502575128977     -3.253730856067
H    -2.227552607894      3.038678115963     -2.207078968609
C    -0.764055109807     -0.843381496709     -3.756463927784
H    -0.188016032382     -0.114007242629     -3.178403268374
H    -1.811224918491     -0.517057187994     -3.757510513320
H    -0.403064300504     -0.803859575025     -4.791706257030
C     1.753294271208      2.687208919149     -4.004265483397
H     2.459429957589      2.747001322811     -4.841707954622
H     1.013427001554      3.482105612630     -4.137464097138
H     1.235754215203      1.723884836852     -4.079344553576
C     4.388527911232     -2.875942138026      0.424079439668
H     4.139080991277     -3.728388089111     -0.222285213260
C     3.595285932186     -1.648249515613     -0.042359622644
H     3.834405719533     -1.412806114839     -1.087855553058
H     2.520268755807     -1.866569169651      0.012349156610
C    -4.523662240424      2.358715680620      0.935904288557
H    -3.927252703229      3.168041068827      1.375036757663
C    -1.131779955334     -5.831480632672     -1.342921366891
H    -0.306580615165     -5.875155462524     -2.062408107800
H    -2.068914226258     -5.969288384335     -1.893835165547
H    -1.019604513146     -6.683413810332     -0.661123693119
C     1.283259604978     -2.925008775486     -2.808767471835
H     1.825034519549     -2.624265173032     -3.713983844702
H     1.482870748997     -3.989012686236     -2.640606230716
H     1.699632058533     -2.358557398258     -1.973052532359
C    -6.344956008358      0.695752730877      1.353209216853
H    -7.076484175800      0.323346440778      2.082365180908
C     4.128826122895      1.547235476222     -2.586339806285
H     3.762570986795      0.523482279946     -2.709482611616
H     4.818633879519      1.556083347773     -1.739056539670
H     4.695286637724      1.812393498439     -3.488875123551
C    -5.387097879899     -0.444311158950      0.977757686755
H    -4.853146170270     -0.810851347280      1.864900389451
H    -5.961976165980     -1.287641409161      0.573801644046
C     3.585334719481      4.489723337933     -2.271657068801
H     4.175687611430      4.664767784368     -3.179549684571
H     4.279057496949      4.509776521556     -1.422485632382
H     2.888512566973      5.324726117756     -2.156643109371
C    -0.940817812215      3.631499519668      0.613282156602
H    -1.936203899489      4.060743914294      0.445205768899
H    -0.394860257475      4.313523743151      1.274878100440
H    -1.063869071384      2.673447664585      1.128320723353
C     0.138995082526      5.202307876191     -1.694003197321
H    -0.841042549480      5.696108587868     -1.699515936221
H     0.543629572229      5.258167894454     -2.709565607751
H     0.795222077968      5.785060768839     -1.036604804549
C    -1.182402564372     -3.802604147792     -4.362165230344
H    -0.549441537361     -3.722014198111     -5.254758790250
H    -2.211578045947     -3.588856791119     -4.670383379534
H    -1.143000248464     -4.841339403821     -4.019822967444
C     5.411977835328     -0.141137031221      0.748985011237
H     5.671145691551      0.725292796257      1.371125772738
H     5.674066884796      0.111028958154     -0.286762671879
C    -5.091002978104      0.570451177342     -1.311345588744
H    -5.661686315640     -0.230850472518     -1.797243016229
H    -4.340260906374      0.919086625332     -2.033155307688
C     0.611540328570     -4.053484709355      0.425792732539
H     0.763201964252     -4.895523990300      1.113379580300
H     0.686471327869     -3.125125746082      1.002309947496
H     1.424792764250     -4.069404468259     -0.304061074856
C     3.542858079312     -0.787364491092      2.290585242974
H     2.468640547325     -1.004719133009      2.329111984233
H     3.722487294806      0.074188163789      2.947422470144
H    -2.673751820713      2.015764794166      3.210729937786
H    -3.192323236235      1.251769104398      4.705496725745
C    -7.074681061377      1.185654858521      0.092658071310
H    -7.782954512646      1.983227079114      0.355200932939
H    -7.661463804392      0.366356319067     -0.346469015671
C     5.889819653047     -2.570171593563      0.329724857925
H     6.167116763141     -2.355315251173     -0.711772029658
H     6.475706541495     -3.444096833557      0.647214717770
C     4.350621532118     -1.999892225149      2.771892181663
H     4.082197203077     -2.226377311055      3.812764842364
C     4.023364018486     -3.205339591987      1.879054023804
H     4.582069302046     -4.090330083972      2.214946345235
H     2.955748114353     -3.448537758502      1.952230163818
C    -5.257516080688      2.866883695559     -0.311024035748
H    -5.933629438433      3.691992835916     -0.048025907882
H    -4.534450839785      3.259600678233     -1.039393292353
C    -5.541782593156      1.850446942796      1.965226446932
H    -5.023905079576      1.509912449596      2.871107766141
H    -6.215408420174      2.665363130021      2.264011733078
C    -6.051517894814      1.707762160138     -0.928416346405
H    -6.573080928121      2.052794679306     -1.831015423209
H    -2.333081536055     -1.191866637461      5.212320833451
H    -1.253401770139     -1.944526739636      4.043944064242
C     6.216496485624     -1.362658149176      1.220816654301
H     7.288502092484     -1.133554202412      1.151982926552
C    -2.319752558770     -4.406257817491      1.088842745252
H    -1.925979827445     -5.137875566387      1.805123375695
H    -3.300327002889     -4.766113875063      0.758296584330
H    -2.462724030505     -3.463245066731      1.631320322850
C     5.850514008075     -1.684449978140      2.678135696045
H     6.097427594211     -0.830626529546      3.324792649425
H     6.441040232721     -2.540117113081      3.034575341888
H     0.846843242649      2.709419161803      4.813089540276
H     0.039626467477      2.999845972634      3.280495952392
C    -0.250129693465     -0.646235748045      5.442327989621
H    -0.547133134484      0.075882266508      6.208434383341
H     0.063961012947     -1.542614238613      5.994730065631
H     1.439956455663     -0.956048245398      4.155517443362
H     1.692790434277      0.308924431377      5.345768086184
C    -1.265439356947      2.235560563083      4.814158406369
H    -1.147378985839      1.842703224040      5.828026895532
H    -1.644104199740      3.259098576572      4.940945825921
145
INT1H,singlet, B3PW91-D3/6-31G(d), E(el)=-3966.751004865384 au, ZPVE=1.292142560485 au, Enthalpie=-3965.391276567729 au, Free Energy=-3965.556747385921 au
H    -0.623198963117      1.495774347433      0.230837348427
Si   -2.170951273097     -0.971774412903     -1.110345782182
Si    0.084889278540      0.163084178788      0.244242805140
Si   -3.712749380813     -3.510200117178     -1.678755023225
Si    2.325763753483      4.088917779348      0.137907712319
Si   -0.813877501362     -3.882030921747     -0.553468151652
Si    1.981424818850      1.103954531213     -0.577631004958
Si    0.838359090393      3.236591210352     -2.583226377647
N    -3.354594643453     -0.439257998229      0.097423942016
N     3.557105148073      0.517240382618     -0.953853241836
C    -2.374865619801     -2.809695608397     -0.499641496972
C     2.198194938731      2.824364512435     -1.295276931315
C    -3.977637857122      0.888334563667      0.199201374924
C    -3.859280178429     -1.466532704728      1.007223449965
H    -4.868462629467     -1.792523204557      0.709156598179
H    -3.945542339706     -1.089009737212      2.036467450325
C     4.181139753057     -0.786387049574     -0.675935714224
C     3.104514176831     -1.809622149296     -0.289347175988
H     2.381436803138     -1.900050292757     -1.107200026387
H     2.552956166823     -1.462290027786      0.590699385321
C    -2.889512190836     -2.639516690262      0.954337476284
H    -3.360445047128     -3.543536910101      1.367886822580
H    -2.042993525893     -2.396801667311      1.608529922851
C     3.554127879633      2.674641013049     -2.059385958604
H     3.364216073589      2.350028678956     -3.091905214887
H     4.096882486924      3.625763286682     -2.133191629720
C     0.288284722081     -3.451876616009     -2.028948952285
H     0.446511161189     -2.369169952191     -2.094845667828
H    -0.152154537069     -3.779446667448     -2.975746272042
H     1.265559307457     -3.939616653075     -1.926637679093
C     0.344443927164      1.656006777404     -3.490388890226
H    -0.300712536538      1.010319406246     -2.878817586607
H     1.218703576025      1.066396970076     -3.795372847537
H    -0.214302624356      1.905590187967     -4.401176890595
C    -2.972964257754     -4.043320858045     -3.338256845037
H    -3.785431397481     -4.337701803471     -4.014089686689
H    -2.275739736206     -4.883487696065     -3.270356592813
H    -2.445072650861     -3.201050762328     -3.801303269359
C     1.815848188050     -0.357017131252      2.946399019295
H     2.686556407156     -0.432785372922      2.283090758588
C    -4.192637383338      3.164676237657     -0.896581278009
H    -3.864942403256      3.761400946922     -1.757932263922
C    -3.570840051196      1.763706596703     -0.998328862741
H    -3.893570456186      1.276987622429     -1.928651979117
H    -2.478758998672      1.834553233808     -1.044772968398
C     3.732798813926     -3.174641426421      0.017997448912
H     2.936028427014     -3.869723663559      0.300122877742
C     2.557512061619      5.828877093889     -0.564736821218
H     1.653740872091      6.186997943890     -1.069535415771
H     3.384718981851      5.873812712256     -1.282601379889
H     2.784597615044      6.530349704392      0.247292231581
C    -0.699055179053      4.011620010032     -1.827876952545
H    -1.497159706522      4.040853520485     -2.578841830577
H    -0.526946988341      5.036004700993     -1.480744447914
H    -1.062351778366      3.419600745551     -0.985033029894
C     5.827827848634     -2.033597993813      0.780330542011
H     6.545472453523     -1.923970484945      1.603935171362
C     4.434291789479      1.610383435056     -1.404078742336
H     5.167050971493      1.242611548707     -2.128367753040
H     4.997739737262      2.021357061914     -0.557058961485
C    -5.076078228973     -2.277266050230     -2.157792578471
H    -4.687332902769     -1.403292309850     -2.691587569746
H    -5.639425241472     -1.917894191606     -1.292153140528
H    -5.780888461521     -2.789824770185     -2.825814756427
C     5.200152240926     -0.665295368895      0.475778794234
H     4.690380318158     -0.264600285525      1.362024984191
H     5.987432727539      0.050521943143      0.204232578384
C    -4.619734078274     -4.956273798944     -0.858685063509
H    -5.353882248213     -5.379676576473     -1.555293895312
H    -5.168340799341     -4.611425160874      0.026116382653
H    -3.947924989622     -5.760204064828     -0.544890038614
C     0.179610123480     -3.684460510454      1.047800977595
H     1.056640288168     -4.340458470800      1.016291811474
H    -0.410378453271     -3.979169889939      1.922712991448
H     0.526898998171     -2.658719034530      1.199723172153
C    -1.151136128055     -5.751342226552     -0.599130203320
H    -0.191374903738     -6.284107734432     -0.587166742619
H    -1.704832976463     -6.088877699604     -1.480361791839
H    -1.710088928970     -6.066731277697      0.290189135877
C     1.543835581232      4.460745841762     -3.842351089181
H     0.751757613288      4.745960655143     -4.545809158682
H     2.364692691642      4.034070243647     -4.428851925999
H     1.910540730341      5.375636582570     -3.365310685168
C    -5.520605317996      0.788660038732      0.197784177512
H    -5.862455742410      0.181323676169      1.045238661338
H    -5.842790825082      0.279707159527     -0.719569992357
C     4.907683508099     -1.331664521698     -1.926827146886
H     5.696818612493     -0.641356852023     -2.247944797801
H     4.186256825169     -1.410168564480     -2.750919444855
C     0.829000659817      4.090797052181      1.286520106261
H     1.074991241606      4.673516193205      2.183015652408
H     0.558796515872      3.080113117598      1.607133667523
H    -0.055213444696      4.541117870825      0.827115274270
C    -3.539200188632      1.611571804256      1.493668961625
H    -2.447510101827      1.703091207472      1.491895696155
H    -3.812132148432      1.009163166204      2.369749145618
C     1.816943676516     -1.600552788830      3.858341713705
H     1.840952968473     -2.486427238408      3.207681782995
H     2.744691441903     -1.631840543146      4.450053880540
C     6.552171723569     -2.547577783357     -0.473658901605
H     7.027453494993     -3.515343918252     -0.263673984326
H     7.353365347430     -1.850966494462     -0.758301027233
C    -5.722200329994      3.037146292817     -0.904014051633
H    -6.056988992294      2.572367826258     -1.841762350742
H    -6.188024380156      4.031275862609     -0.850604793829
C    -0.759550001194     -0.153890075903      3.214563292928
H    -1.741639530095     -0.127803099017      2.728914269668
C    -4.186183385666      2.999251113740      1.601362872499
H    -3.859375582163      3.477368606795      2.534835829465
C    -3.745768685313      3.849028861767      0.403110922919
H    -4.182264222716      4.855822079494      0.467043551188
H    -2.654948844650      3.970594336046      0.414750188132
C     4.456951763896     -3.698081193519     -1.227176474105
H     4.900490891451     -4.682326764930     -1.023537641506
H     3.742674883471     -3.828633105139     -2.051508953390
C     4.725250729550     -3.025357362660      1.178968327178
H     4.201446153130     -2.669656838366      2.076779572186
H     5.166535159685     -4.000346724095      1.426796398032
C     5.546947417237     -2.697032897116     -1.626473719537
H     6.067161737689     -3.050073525579     -2.526562055704
C     1.973266194762      1.000779285192      3.694158187919
H     2.900748954105      0.980215842206      4.286074416420
H     2.116230931748      1.782164933666      2.934208589421
C    -6.161115145727      2.182153016332      0.292814816690
H    -7.254198727557      2.073767578438      0.288390208403
C     3.847855007495      3.702974076969      1.199347729346
H     3.827049797483      4.318635968658      2.106921407399
H     4.780494613794      3.929625830300      0.670347099504
H     3.882716400333      2.653637088142      1.516669839469
C    -5.714820889683      2.858302746368      1.597600741621
H    -6.040725170977      2.261894411738      2.461494654510
H    -6.186401670366      3.846585447091      1.691721592616
B     0.442386788574     -0.181728787684      2.186384735121
C    -0.734124459177     -1.402239097094      4.125818429459
H    -1.514547799532     -1.312058138450      4.896719994562
H    -1.020241869666     -2.265152054407      3.509627206781
C     0.797588129809      1.408567109873      4.597882022539
H     0.856393168755      0.862735522797      5.543914134523
H     0.909284096209      2.468557019052      4.863758548309
C    -0.587310163180      1.194915670915      3.964433229608
H    -0.778695983693      2.005520620681      3.246917068244
H    -1.364129765964      1.287852460870      4.738200249851
C     0.609538693047     -1.715257738631      4.799585722545
H     0.753263622301     -1.057517366166      5.662229942572
H     0.572883852404     -2.732651633750      5.212067894110
145
INT1H,triplet, UB3PW91-D3/6-31G(d), E(el)=-3966.735680860107 au, ZPVE=1.292168207200 au, Enthalpie=-3965.376118702267 au, Free Energy=-3965.540719264502 au
H    -0.843689627448      1.510573247295      0.808834599673
Si   -1.764323412295     -0.855316562756     -0.759000468945
Si   -0.071437474158      0.244627294496      0.526704385296
Si   -2.886679277213     -3.053686712614     -2.607207437102
Si    2.592382342223      4.240491690370     -0.266772192173
Si   -0.166476443813     -3.619614241387     -1.114732545291
Si    1.870752598623      1.320915149615     -0.275912518275
Si    0.151001903767      3.434202129016     -2.125021209548
N    -3.307740811891     -0.802013344846      0.082091453720
N     3.169076527153      0.518885662381     -1.159868772786
C    -1.843867152451     -2.744639661814     -1.022411698053
C     1.816218817308      2.886742187486     -1.376789149542
C    -4.122992823581      0.375792490497      0.391392597845
C    -3.781150853643     -2.120463594091      0.492486986241
H    -4.673267879790     -2.421416739733     -0.080275114499
H    -4.070580640279     -2.125969614029      1.554574554464
C     4.054870195006     -0.512250584576     -0.595489917793
C     3.232822700012     -1.465605002127      0.282765937504
H     2.431592795493     -1.901958926058     -0.316246880512
H     2.759159667548     -0.894466220798      1.089420393120
C    -2.642933132451     -3.126648827724      0.263726620181
H    -3.047197260626     -4.147173918885      0.221493995652
H    -1.975604273641     -3.087638179483      1.135181049722
C     2.727980920511      2.465519914553     -2.573880156963
H     2.107511832409      2.037025072214     -3.372725871515
H     3.247275178732      3.324598826685     -3.020528839887
C     1.019437845293     -2.740109993626     -2.296077804362
H     1.143177662830     -1.674718540665     -2.066638743180
H     0.690152022880     -2.818695991434     -3.335277362718
H     2.009197345969     -3.208194638400     -2.232328415751
C    -0.723893061311      2.004813858145     -2.994279347480
H    -0.993179640508      1.183290938236     -2.321398431259
H    -0.112705490391      1.582546475195     -3.800695359076
H    -1.651584650363      2.377258675490     -3.447424449489
C    -1.850865286059     -3.076887975482     -4.189888795642
H    -2.534722986060     -3.185986084403     -5.040960980038
H    -1.125429096208     -3.894081218877     -4.242494273044
H    -1.313987355254     -2.130271307101     -4.320349391520
C     1.472689630557     -0.261318239215      3.308544196186
H     2.343864822025      0.102658752905      2.746947807437
C    -4.585457166930      2.780423352687     -0.264792699454
H    -4.299285249736      3.574431630440     -0.966818617894
C    -3.770691993206      1.518429585461     -0.579960123050
H    -3.961772742600      1.185010932733     -1.608647477659
H    -2.700526824001      1.748618520605     -0.511221457618
C     4.109076376948     -2.569216488246      0.887306748482
H     3.483506684462     -3.222916807360      1.507636209002
C     2.500400517565      5.967759786679     -1.040633832068
H     1.479361209358      6.362592550275     -1.069955854508
H     2.898669486498      5.980174906505     -2.061558970912
H     3.105454891847      6.658462955725     -0.439861899208
C    -1.024154710716      4.202444640453     -0.861498860358
H    -2.000786193463      4.376186138148     -1.328663222828
H    -0.656667373395      5.165723194703     -0.490917562902
H    -1.180286778495      3.544952350554     -0.000757919058
C     6.060042795507     -1.004226596657      0.881341388725
H     6.846605402902     -0.542472882071      1.493139180992
C     3.757764784254      1.403048679973     -2.168793259512
H     4.045074883931      0.831424345688     -3.060503494800
H     4.672690434479      1.881285511984     -1.789649252788
C    -4.207480670834     -1.740863270551     -2.950063505259
H    -3.763001829842     -0.759696352476     -3.149768333180
H    -4.914503328759     -1.625418882431     -2.125411351121
H    -4.771457378160     -2.041656032294     -3.842627561171
C     5.168703963375      0.097645348764      0.287995551483
H     4.694352651949      0.678050770030      1.091863983207
H     5.780793374135      0.793630950086     -0.299633182103
C    -3.799266871501     -4.703437482351     -2.432915704036
H    -4.313314341449     -4.944738550191     -3.371304137338
H    -4.561452166132     -4.649239197154     -1.646583696487
H    -3.127514017985     -5.533941545644     -2.194082959168
C     0.611105872719     -3.720427694485      0.607882714992
H     1.622679566178     -4.134984156953      0.531843398040
H     0.032777984211     -4.384644343346      1.259865296197
H     0.687962112998     -2.745336681645      1.099838940189
C    -0.321300438942     -5.426908609791     -1.662875005103
H     0.664052979903     -5.907390351749     -1.614668577268
H    -0.696612721509     -5.542673840900     -2.684522013114
H    -0.990041023006     -5.981922722974     -0.994020380300
C     0.441905160225      4.702233614295     -3.505067915339
H    -0.498471884807      4.850552975774     -4.050823232266
H     1.182554088393      4.339493190127     -4.227354720267
H     0.774069292351      5.678773351656     -3.144111989482
C    -5.632757200749      0.086529870581      0.245311144030
H    -5.932228897935     -0.718334915756      0.928523434183
H    -5.842224352280     -0.256589388064     -0.775858456731
C     4.717227910132     -1.344405485131     -1.713043493710
H     5.343551817607     -0.700368519087     -2.342816969608
H     3.933785879126     -1.765604806849     -2.356082767196
C     1.751578731495      4.319434728084      1.427937811099
H     2.049682968969      5.241776817790      1.942774910242
H     2.050134271087      3.471162306249      2.053821767641
H     0.659607877482      4.312196566379      1.358525504576
C    -3.862033038887      0.862618607926      1.831710775002
H    -2.793360474794      1.076711425198      1.931406073003
H    -4.097563126127      0.057851163987      2.541654942910
C     1.842871193931     -1.630838025917      3.924473747947
H     2.182780686070     -2.280047096127      3.105478310072
H     2.707830062722     -1.516018637187      4.594741176945
C     6.699486312602     -1.815122921468     -0.256418459817
H     7.353547236713     -2.594769456488      0.158115045183
H     7.329754682458     -1.162288125952     -0.876452346485
C    -6.080108951444      2.467765381498     -0.415412956233
H    -6.299551003695      2.162461320044     -1.447974334522
H    -6.679243444198      3.365527802777     -0.208988971953
C    -1.027018606430     -0.968666047366      3.288541319101
H    -1.938430421080     -1.130991588299      2.698915932277
C    -4.686170597971      2.116692108850      2.151807005307
H    -4.476786812938      2.436052493696      3.181730283149
C    -4.296909175387      3.234877951115      1.173597557645
H    -4.861662070316      4.150196325600      1.399016538103
H    -3.231665212819      3.477824240424      1.283552706499
C     4.745250465817     -3.384761535295     -0.244990020952
H     5.366506475807     -4.191119976578      0.168898114852
H     3.962114443982     -3.860211289789     -0.852317168086
C     5.204886923954     -1.934475787321      1.752842401406
H     4.748825226021     -1.368906799815      2.577300273106
H     5.831824201202     -2.715894428522      2.204261369599
C     5.597451603626     -2.453192484128     -1.116620014567
H     6.053734569370     -3.026107053816     -1.934907988925
C     1.132182959701      0.853478994583      4.337976785418
H     1.988259948755      0.993091664286      5.014465664345
H     1.028510221079      1.797317903062      3.782070376658
C    -6.459848432881      1.343923018079      0.558624763750
H    -7.525872494601      1.103975493995      0.448119680340
C     4.434802077360      3.918611636201      0.021793316570
H     4.822281855550      4.656036829244      0.735929516681
H     5.013209470771      4.020876275793     -0.903669664005
H     4.621194219231      2.922526883965      0.434748972619
C    -6.179928102221      1.797166133152      1.999396078610
H    -6.470513985886      1.007173284254      2.706199635588
H    -6.784539092757      2.682808625872      2.239435667357
B     0.175505442381     -0.419606644718      2.430387133042
C    -0.644520093179     -2.318224432020      3.942230071653
H    -1.440110883811     -2.629258542116      4.635878930152
H    -0.625503653226     -3.076633578178      3.148648615579
C    -0.145094863511      0.623228393096      5.158200709765
H     0.048545104916     -0.101689533083      5.953573350471
H    -0.411997970015      1.557072405434      5.671206143032
C    -1.338357379437      0.163516879714      4.309283112899
H    -1.719146786118      1.030668128292      3.752872235750
H    -2.161713609366     -0.157975725556      4.964185831625
C     0.707434729683     -2.344883709986      4.673799872754
H     0.596702155145     -1.909670149341      5.671081528456
H     0.997838021718     -3.390430013789      4.843951381505
145
2Cl,opt, B3PW91-D3/B1, E+ZPVE = -4425.301701 au, free E = -4425.397696 au
Cl    1.698401746813      0.191058710195     -2.570924599314
Si    1.674685170827      0.978955949794     -0.596772048866
Si   -0.048585008808     -0.108615905290      0.516855203825
Si    2.941427489273      3.449087713982     -2.104850652444
Si   -1.039290898188     -4.192787942742     -0.174261195533
Si    0.017850015189      3.694272863999     -0.927854382380
Si   -1.670508745225     -1.174874988976     -0.620731580710
Si   -0.694046876598     -2.910535015786     -3.108677340262
N     3.168480973531      0.866575397649      0.280677476103
N    -3.382145871215     -1.054892673355     -0.472522402399
C     1.719661506293      2.865604311275     -0.731009219511
C    -1.632985654349     -2.872727788478     -1.439554155704
C     3.975331849910     -0.307047709830      0.633901627664
C     3.515763200672      2.148908590210      0.893748564717
H     4.435334001150      2.563949069486      0.455499418541
H     3.701295734023      2.030556055847      1.970705458097
C    -4.279181954883      0.079452277689     -0.179866536765
C    -3.496681005572      1.311207712110      0.288706342241
H    -2.781630713537      1.613042572533     -0.484216757101
H    -2.908647287078      1.059223698090      1.173231750740
C     2.340994025979      3.115827826672      0.679211503550
H     2.671713417984      4.152881485163      0.818079054500
H     1.590601678850      2.920921304655      1.458666921374
C    -3.146633996642     -3.087281762150     -1.776547885932
H    -3.366739314828     -2.697914047229     -2.780126855297
H    -3.416043796304     -4.150888619518     -1.795324534088
C    -1.003717195754      2.819629741139     -2.251078471540
H    -1.109252311006      1.751955511015     -2.026718414811
H    -0.549525574753      2.902098374656     -3.243140416674
H    -2.010532835428      3.253611447988     -2.302362636856
C    -1.106704454847     -1.326537897637     -4.048978289045
H    -0.809183764864     -0.418376624854     -3.514615600431
H    -2.182730255566     -1.262038922264     -4.254013829828
H    -0.588936050373     -1.313794859681     -5.016257360745
C     2.119082821638      3.582560048873     -3.798388313111
H     2.876726537527      3.898584596140     -4.527076693502
H     1.301252295233      4.307979600853     -3.842138952357
H     1.733477276493      2.610726840726     -4.122961163200
C    -1.755204855120     -0.177561766641      3.175496837249
H    -2.553129797208     -0.555533466939      2.519884606964
C     4.508482087610     -2.706914214503      0.021015296948
H     4.259999485986     -3.509928328280     -0.686037863603
C     3.677946565802     -1.464749692140     -0.333882370679
H     3.896243717078     -1.149566896539     -1.361358067544
H     2.607926974485     -1.708595182325     -0.285328204332
C    -4.448075361614      2.477422128020      0.595037929729
H    -3.853043750261      3.327087412672      0.948556987010
C    -1.116628671433     -5.908326480918     -0.959819789198
H    -0.307809686439     -6.054730563665     -1.684566455264
H    -2.066655644048     -6.104602661826     -1.469566707969
H    -0.997378594247     -6.669366710397     -0.178207625886
C     1.156487921110     -3.173697338263     -2.919808698905
H     1.666353465546     -2.922534771379     -3.857693805377
H     1.375139367139     -4.224102678507     -2.692112094953
H     1.594700833990     -2.550121297545     -2.137952382736
C    -6.253487897939      0.857401406232      1.197056019588
H    -6.970592551307      0.550565931933      1.969811862935
C    -4.038331576177     -2.332700453210     -0.792316568142
H    -5.019939106163     -2.159543380715     -1.243746809963
H    -4.204544996481     -2.905988674120      0.127412935767
C     4.474024324742      2.372926327468     -2.365609351312
H     4.240942072256      1.325208704931     -2.568653328227
H     5.153188308175      2.409339945324     -1.508620735085
H     5.018798141805      2.771197190307     -3.232370754764
C    -5.292931070669     -0.307556042787      0.917731121063
H    -4.744022130289     -0.582995474825      1.828007394129
H    -5.871945386296     -1.186905331014      0.609516393891
C     3.629653611928      5.139979827078     -1.609910435898
H     4.238674658871      5.535882007881     -2.432705883173
H     4.286093904064      5.055632312695     -0.735290326956
H     2.856947082608      5.879392709392     -1.381476412865
C    -0.920455722424      3.697784658851      0.706578095486
H    -1.905950292142      4.152617616219      0.551465914264
H    -0.399082493207      4.301073239783      1.459200337332
H    -1.064275615700      2.691040262310      1.110009055640
C     0.122859305742      5.531512062159     -1.370565534714
H    -0.897791209019      5.932233915262     -1.428952094812
H     0.614994262144      5.745940716075     -2.323670673176
H     0.645276070377      6.093640331771     -0.586941004518
C    -1.354206639199     -4.331687000905     -4.165032294401
H    -0.847073908955     -4.311580630865     -5.138471338536
H    -2.429577942913     -4.247834039705     -4.358116800941
H    -1.168863694181     -5.312819245054     -3.717385251860
C     5.480819950933      0.015626565110      0.535898720831
H     5.738155777894      0.833111969415      1.221758770295
H     5.706647347381      0.359230326038     -0.481597933510
C    -5.041766037818      0.485162837121     -1.464103561427
H    -5.613170250136     -0.362742941645     -1.862371704295
H    -4.305531404645      0.768042286962     -2.228380641136
C     0.704983054714     -3.936862346691      0.469563256452
H     0.912490006711     -4.706311557205      1.225025280909
H     0.810609257246     -2.954996631125      0.943858199961
H     1.467741475094     -4.021811683775     -0.309236344598
C     3.656924454533     -0.797385493509      2.059566637450
H     2.590355770934     -1.049700481439      2.094903871739
H     3.823603646068      0.009029437814      2.785629441419
C    -2.288837781848      1.107820188034      3.858110521877
H    -2.630418732685      1.790785495068      3.067524839598
H    -3.180261776745      0.868921018139      4.458640946318
C    -7.006440817357      1.220921098585     -0.092265564454
H    -7.715996016420      2.036026219279      0.105005054807
H    -7.594268791737      0.360260390720     -0.441983390210
C     6.000262243590     -2.360471881616     -0.085079945967
H     6.246480638644     -2.057641474743     -1.112353056848
H     6.612286000997     -3.242949849363      0.148570914353
C     0.661958944080      0.739309147699      3.407103674772
H     1.605036618182      1.012675457482      2.916805782062
C     4.509738872993     -2.019348679683      2.428260640820
H     4.270841565802     -2.330427795678      3.454361970705
C     4.193582534132     -3.161154927277      1.453383885600
H     4.788257427102     -4.051169866038      1.703723941703
H     3.137467577751     -3.442577394457      1.537367204324
C    -5.203638701818      2.863064064684     -0.682783942115
H    -5.878710494083      3.707629885150     -0.487342027662
H    -4.494240266223      3.186864913960     -1.457087867046
C    -5.449485408064      2.068620717303      1.683107640591
H    -4.919813838720      1.820126627240      2.611689287139
H    -6.123072112006      2.906972277040      1.908492253267
C    -6.002890084890      1.648775403858     -1.174746340695
H    -6.540466117680      1.905003853340     -2.097290662219
C    -1.403245198524     -1.326711991660      4.151248862222
H    -2.291725978356     -1.602275720554      4.740132539922
H    -1.151710762912     -2.208758579406      3.544394796114
C     6.322982999766     -1.219256195832      0.890553032647
H     7.387540037219     -0.959513940623      0.815410519468
C    -2.191130378174     -4.201642861445      1.325230962127
H    -1.744499842794     -4.806464998045      2.124412737224
H    -3.169145096271     -4.638877648390      1.093424137938
H    -2.353514148019     -3.196108931402      1.732517423048
C     5.998876010868     -1.658147365776      2.327144076220
H     6.240654926309     -0.848698276731      3.030595284508
H     6.616762575935     -2.523165294237      2.606106080863
B    -0.438133512480      0.214595398196      2.390308106731
C     0.109704878513      2.019512274830      4.079812277862
H     0.826340754923      2.379624668961      4.833836125030
H     0.054147827049      2.804781821298      3.313708631752
C    -0.230113353274     -1.039917253547      5.098834475598
H    -0.566087663749     -0.401352073043      5.920909363380
H     0.084285243449     -1.980698404225      5.571623485962
C     0.982410895135     -0.406660302417      4.400142798614
H     1.501569988003     -1.196928408494      3.842114096901
H     1.697771623712     -0.050333388478      5.157282012790
C    -1.276026119434      1.871132445323      4.726538182775
H    -1.178875129762      1.382509769030      5.700149685776
H    -1.678655032090      2.870611529283      4.941164637854
145
2Cl,opt', B3PW91-D3/6-31G(d), E(el)=-4426.396256558623 au, ZPVE=1.289157005891 au, Enthalpie=-4425.039199755724 au, Free Energy=-4425.202909122103 au
Si    1.658535563429      1.016919273872     -0.052283560884
Si    0.047744991268     -0.431727156898      0.550511038189
Si   -1.340558365629     -0.939633516585     -1.251485723504
B    -0.369973995969      0.046428306633      2.398872307046
Cl   -0.513753867785      0.337265986865     -2.806159278371
N     3.258482213668      0.835763282972      0.567371105470
C     1.895155587283      2.766229967678     -0.737677362876
N    -3.070653542891     -0.791305927500     -1.214125272645
C    -1.336513824675     -2.723764154531     -1.906398177953
C     0.678205730156      0.552651340454      3.482457334535
C    -1.786311949143     -0.165022665810      3.095481125844
C     3.952750357557      2.125530650859      0.625881460791
C     2.927998655862      3.227501655395      0.354335954645
C    -3.734207450623     -1.957237329214     -1.806140825084
C    -2.708105141788     -2.704917421583     -2.651226021684
C     4.033899508156     -0.380365741110      0.932568989185
Si    2.746477778601      2.719876795851     -2.472952757273
Si    0.422196937703      3.990784673547     -0.649604602646
C    -3.932440010589      0.333482996691     -0.833343070815
Si   -1.392034656877     -3.933152956194     -0.414526268203
Si    0.035187340261     -3.218773750536     -3.139311467250
C     0.196208294292      1.863192784468      4.146574159646
C     0.839335612702     -0.626556874805      4.476610065949
C    -2.239210137863      1.223080979367      3.612329688401
C    -1.643184343895     -1.234664963399      4.208093050659
H    -2.567173403217     -0.522940855405      2.410710983682
H     1.669686447476      0.768294364579      3.067206020621
H     4.757878687180      2.160590382803     -0.120592731261
H     4.411943777893      2.274859574724      1.611807424859
H     3.445532268278      4.147782459861      0.063075837211
H     2.405188884572      3.448289331519      1.296536306304
H    -4.577809238059     -1.650898843338     -2.436334969881
H    -4.147469867999     -2.614947126656     -1.025413183997
H    -2.605687083360     -2.167146809638     -3.603009309501
H    -3.069399770039     -3.712856166592     -2.893978943025
C    -3.130316155735      1.400832458934     -0.078050296610
H    -2.306279183054      1.759454706374     -0.705546762866
H    -2.676427920261      0.950936989272      0.808791607635
C    -0.928314813432      3.845623621615     -1.954593473699
H    -1.189234563990      2.817241627586     -2.209971959085
H    -0.667962307920      4.367238077549     -2.879192522151
H    -1.821209625957      4.330052858633     -1.542504414173
C    -0.294878719944     -2.518960336829     -4.866238992638
H     0.568379150112     -2.750319840474     -5.503354880398
H    -0.439393154204     -1.436005552718     -4.872821271208
H    -1.172233701901     -2.988220950875     -5.326595302305
C     1.623374534099      3.182259522492     -3.913210506115
H     2.181208142775      2.998927600041     -4.840345322078
H     1.348976159257      4.242219335346     -3.898829965591
H     0.708418374184      2.586157573185     -3.949902043353
C     4.341412552029     -2.856113464268      0.488952416776
H     3.961276406386     -3.693049668781     -0.111337485209
C     3.567200672041     -1.588888254767      0.106696672832
H     3.696321360996     -1.368389298452     -0.959710266651
H     2.497174612274     -1.751435852267      0.270927500197
C    -4.027217084934      2.578361308132      0.330526776900
H    -3.415326969291      3.315365323292      0.866454779371
C    -2.346788403234     -5.496411176280     -0.893169164648
H    -1.983421532875     -5.970959552593     -1.808776184079
H    -3.412018364524     -5.272990942266     -1.026446891929
H    -2.266998278022     -6.228776487885     -0.080241513310
C     1.733201427930     -2.651837624948     -2.557607985950
H     2.471738463912     -2.762474193270     -3.360569048196
H     2.082566427159     -3.223501554424     -1.693903543549
H     1.704598198205     -1.598014461347     -2.266999709189
C    -5.976012476728      1.018536862721      0.498606836193
H    -6.776420029504      0.643655944105      1.150544641959
C     3.460577661344      1.015549627045     -2.865113237210
H     2.670458240594      0.262575184942     -2.966124933053
H     4.165323008543      0.670570856193     -2.102507575276
H     3.992083255498      1.059538381695     -3.823960200477
C    -5.067302761425     -0.150536677874      0.093417637450
H    -4.620781063569     -0.621162890995      0.980209870335
H    -5.667912019241     -0.917183061699     -0.412543887135
C     4.171909453702      3.968202093584     -2.501627133192
H     4.580899022980      4.007934210695     -3.518823211833
H     4.993259783873      3.701128117816     -1.828035886495
H     3.838063617281      4.979177707736     -2.241947945267
C    -0.421918363239      3.868911565779      1.033659219075
H    -1.268974027774      4.564898241823      1.064584866290
H     0.245124729822      4.130713484742      1.861287990286
H    -0.805441922465      2.858186551655      1.211453896426
C     1.137210899224      5.737069545854     -0.817203491093
H     0.324727347350      6.471042860312     -0.750749051926
H     1.628950450640      5.880120497147     -1.786657548481
H     1.862136866467      5.975008107428     -0.030982076266
C     0.091746735042     -5.092850920049     -3.428821691973
H     0.863238796695     -5.301281933824     -4.181198777557
H    -0.860341974625     -5.457718447300     -3.832088608150
H     0.330294459425     -5.682568413710     -2.538813805097
C     5.541258011828     -0.186541620927      0.652200372660
H     5.938527775128      0.657433468748      1.228556969196
H     5.695528374805      0.040064494109     -0.411584417452
C    -4.548166335420      1.008161404533     -2.081161743168
H    -5.124313413204      0.279129390682     -2.664827858720
H    -3.730790070529      1.361767573583     -2.723335524031
C     0.332250598496     -4.388855001657      0.215734393484
H     0.224101767522     -4.997369727972      1.122440268413
H     0.880343903429     -3.480387340246      0.491613294194
H     0.938151630155     -4.955882543350     -0.497021396694
C     3.846181022977     -0.709216897269      2.422710534521
H     2.780517722946     -0.878354503789      2.596180869782
H     4.148731219271      0.150132059258      3.037331123795
H    -2.376558378281      1.885696986994      2.746581627561
H    -3.229663776262      1.133964230692      4.084215688763
C    -6.587929562874      1.645162789996     -0.763650306549
H    -7.263364344666      2.466521481342     -0.486713673562
H    -7.191337255474      0.899118004418     -1.300051068896
C     5.833638902147     -2.645330731693      0.209254962376
H     5.994046749307     -2.457459304414     -0.861451622854
H     6.405185472267     -3.546926629789      0.469297602923
C     4.638440953968     -1.964826346283      2.811887322245
H     4.484910353316     -2.166341853071      3.880118908257
C     4.129691797017     -3.152265505257      1.980799319145
H     4.664167999337     -4.069569665802      2.263661117379
H     3.063023526496     -3.323022774952      2.180392763135
C    -4.644964771831      3.222251951609     -0.917993141134
H    -5.282339534815      4.070029285618     -0.629744484112
H    -3.858060180483      3.615494041763     -1.573240112253
C    -5.148260687906      2.071005180670      1.247935061816
H    -4.721636730866      1.633087621933      2.159246706628
H    -5.789266840218      2.907546686446      1.559511780819
C    -5.467107489119      2.170268642049     -1.673437498217
H    -5.903432641798      2.619486591900     -2.575713548616
H    -2.579375079741     -1.294222557601      4.784271648603
H    -1.530951700966     -2.209493995316      3.716244945859
C     6.328164034691     -1.451339445367      1.035514988333
H     7.392333550536     -1.273207552094      0.831507715868
C    -2.280432355611     -3.233002078544      1.102045940647
H    -2.459475317767     -4.049712076422      1.813178360454
H    -3.238673620797     -2.754842844891      0.882633497614
H    -1.647658569309     -2.496657922282      1.605143261854
C     6.130422933180     -1.740954237208      2.530954400592
H     6.506221044412     -0.900439355115      3.131346802297
H     6.709533652673     -2.628246406000      2.821051467374
H     0.842758434626      2.100753021671      5.005528447255
H     0.353326568562      2.668037226351      3.419472818380
C    -0.460065546613     -1.048792976849      5.172944551632
H    -0.711562578388     -0.315984103075      5.945106495914
H    -0.289620748603     -1.991653331587      5.710527876283
H     1.236665722809     -1.492974396602      3.926721334769
H     1.596468745249     -0.372261101159      5.234346601313
C    -1.274452167576      1.900019839488      4.593441925062
H    -1.380249897559      1.439322812397      5.580080675469
H    -1.579305155720      2.946979921581      4.727145233134
145
TS1Cl, B3PW91-D3/6-31G(d), E(el)=-4426.384618628770 au, ZPVE=1.289745606055 au, Enthalpie=-4425.028130069972 au, Free Energy=-4425.187747007660 au
Si    1.557755767276      0.930589327756     -0.318735125080
Si    0.063440232412     -0.408550877464      0.759788215447
Si   -1.243775221856     -0.986190802282     -1.041028427847
B    -0.462506176175      0.123649858062      2.554718861634
Cl    0.591291480972      0.133206210635     -2.422500557622
N     3.180671696113      0.805393475084      0.298558631858
C     1.776013303234      2.735779595942     -0.865204217519
N    -2.924920715507     -0.625204260282     -1.298140349802
C    -1.292318385700     -2.667281059217     -1.915365774911
C     0.602115118756      0.746668248839      3.561176356451
C    -1.809273331611     -0.199958661976      3.328951198680
C     3.780644749398      2.120620175318      0.519918952395
C     2.685094886356      3.171329724856      0.325075533587
C    -3.601031172510     -1.688153046544     -2.055958126909
C    -2.550212054175     -2.474774806864     -2.815895398261
C     3.950468491609     -0.376858804856      0.733532076712
Si    2.798309005028      2.860775898906     -2.505353824019
Si    0.216659947730      3.820309302141     -0.907192829891
C    -3.824877828811      0.437104364486     -0.794534176992
Si   -1.621513194354     -3.929964178701     -0.488998117949
Si    0.082853122712     -3.300857904040     -3.093215476507
C     0.034029105948      2.039856222410      4.189364147956
C     0.921209931939     -0.368519374821      4.591435275959
C    -2.353504310120      1.126792705871      3.912217044678
C    -1.479839053926     -1.283427020545      4.387251359245
H    -2.601228725690     -0.614506509964      2.688773167785
H     1.550128312027      1.018935899635      3.077547121985
H     4.623163835393      2.303662019732     -0.163760861235
H     4.176282566851      2.186259196739      1.542093213280
H     3.130372755797      4.162391371183      0.176402976091
H     2.097278861034      3.228383650005      1.253705833344
H    -4.341137973507     -1.271930567729     -2.748796698543
H    -4.143149799672     -2.352543306735     -1.366677393821
H    -2.282157457972     -1.900672650654     -3.711656122614
H    -2.968784476228     -3.428170072686     -3.163312214515
C    -3.105700393040      1.364595170865      0.188027127479
H    -2.241599561436      1.822075111808     -0.300951726788
H    -2.715933206861      0.776301166474      1.022272989726
C    -1.047130377302      3.303167134347     -2.208612512328
H    -1.215370413953      2.223732309776     -2.226300923567
H    -0.743245370078      3.604912808620     -3.213569061863
H    -2.001123454005      3.795395083091     -1.992548831579
C     0.013785790210     -2.397013135874     -4.756995748084
H     0.933335104724     -2.630280261859     -5.308624600086
H    -0.042693928760     -1.309251296137     -4.659674426146
H    -0.828858912054     -2.736153021617     -5.370280285478
C     1.764683180159      3.131287415211     -4.062421356164
H     2.444840655534      3.085462168552     -4.922497599163
H     1.275421230169      4.110384626668     -4.084019073788
H     1.005412874727      2.355672031975     -4.193961892511
C     4.346887566076     -2.837096622099      0.285052554486
H     4.053163963611     -3.671568324143     -0.364240657317
C     3.593266605319     -1.576036529400     -0.154282140535
H     3.832088302102     -1.326549624554     -1.195891701582
H     2.513395138835     -1.752431183521     -0.096665121100
C    -4.050506518882      2.454718486559      0.715834181713
H    -3.490952247951      3.092931793644      1.410725115616
C    -2.748917208663     -5.324772044930     -1.091757185778
H    -2.368999818064     -5.859092258514     -1.965796939806
H    -3.745338970827     -4.937740563940     -1.336457404047
H    -2.873606627613     -6.052772447242     -0.280539033877
C     1.846870612595     -3.203539150865     -2.459162461310
H     2.487980376107     -3.813738582438     -3.107687583986
H     1.959373970544     -3.568568387575     -1.436837388699
H     2.207813124244     -2.174263589907     -2.496854314813
C    -5.979531724209      0.893081835119      0.468000871206
H    -6.822245564009      0.408989985425      0.979313518279
C     3.883712040226      1.352974012159     -2.872214932138
H     3.290938891846      0.461343181749     -3.099188681914
H     4.559713840313      1.106189922689     -2.050088601766
H     4.492287810036      1.580773320537     -3.756929218491
C    -5.026649317938     -0.192299480089     -0.051454671990
H    -4.648955725127     -0.798929974664      0.782293415733
H    -5.585384117681     -0.860058575509     -0.717445334381
C     3.968448390255      4.346841619444     -2.371173682354
H     4.443965723760      4.508461458414     -3.346561419896
H     4.768300376335      4.186446973355     -1.639874248748
H     3.443847377116      5.269192232291     -2.101046211439
C    -0.602131432950      3.820138914632      0.796767810528
H    -1.579398732926      4.313975596265      0.740697331763
H     0.001150417737      4.368668910486      1.529064025202
H    -0.754693202595      2.803258242421      1.174904182519
C     0.694075026855      5.617978711763     -1.266426132136
H    -0.188379628325      6.260272122359     -1.154776474138
H     1.075203083131      5.754911685162     -2.284158525330
H     1.456479720519      5.982048057680     -0.567755936854
C    -0.254024766065     -5.113895410481     -3.539281314502
H     0.451404016932     -5.404923479930     -4.328050040746
H    -1.264641830852     -5.257829774647     -3.938253715848
H    -0.114809576838     -5.806737792685     -2.703093823248
C     5.473057604999     -0.148060719210      0.610975433361
H     5.790268990722      0.696583564056      1.234366151477
H     5.728103354668      0.099202915365     -0.428302964170
C    -4.357223951042      1.301991087680     -1.959443126353
H    -4.886332820094      0.678056683155     -2.690675534233
H    -3.506440261786      1.757189942376     -2.479660446338
C    -0.009364766285     -4.607601291185      0.218243310649
H    -0.237555325944     -5.228781555483      1.093096335567
H     0.620167342209     -3.775439925012      0.557125741176
H     0.566144381471     -5.216561362868     -0.485304555028
C     3.621039252918     -0.730994214803      2.194703918662
H     2.542410516261     -0.908560050274      2.261713078874
H     3.854702317293      0.121800793880      2.847250171930
H    -2.646072417621      1.766510802987      3.068686353822
H    -3.276622537904      0.933252783811      4.479799508587
C    -6.499880170989      1.718522782193     -0.718501031441
H    -7.204696683251      2.483494709340     -0.364941622134
H    -7.050544218887      1.070794149691     -1.415337763678
C     5.856026935324     -2.592353656480      0.164695215292
H     6.121656717063     -2.383955614886     -0.881042642981
H     6.414594216475     -3.488667268518      0.468413781322
C     4.389131547858     -1.981174521585      2.642142480154
H     4.133705330267     -2.206786856442      3.686133986500
C     3.989094277826     -3.161255553433      1.743294836460
H     4.507473994398     -4.075389386542      2.064658705026
H     2.910454535905     -3.350640147468      1.831384965347
C    -4.580162409480      3.298406356358     -0.449336468571
H    -5.259660430851      4.076768437782     -0.075114826783
H    -3.751825307546      3.811710676667     -0.951979743808
C    -5.229070650730      1.801804820787      1.448009638686
H    -4.866004858312      1.215283780980      2.302297501881
H    -5.902473086636      2.573010538294      1.846694600333
C    -5.316961091419      2.384598727225     -1.437279891074
H    -5.684575834014      2.975035185112     -2.286980447110
H    -2.373497243098     -1.494443253116      4.994585953612
H    -1.252929869514     -2.214136706020      3.847422907742
C     6.242094294232     -1.403878820123      1.054952068116
H     7.318714536888     -1.206942171775      0.964347137100
C    -2.528790537039     -3.185166899682      1.000441776494
H    -2.790441352026     -4.009556885235      1.676740593899
H    -3.454027324416     -2.665219310892      0.737149538773
H    -1.897993035793     -2.493261460661      1.567428718082
C     5.897822665768     -1.725770460470      2.517303134445
H     6.193398909114     -0.890207323383      3.167417408232
H     6.462222528855     -2.608004643965      2.849795921139
H     0.726163782678      2.413585281406      4.959700207387
H     0.011872892890      2.806951575817      3.404341994370
C    -0.298042772730     -0.959655543279      5.315595862243
H    -0.624143548463     -0.277193479340      6.105749500959
H     0.007795716476     -1.878786295999      5.834102327484
H     1.433951969945     -1.182589981993      4.060512119700
H     1.639845754251      0.008968072571      5.335256920003
C    -1.374888154512      1.919819835051      4.789338785611
H    -1.319985274462      1.466937391351      5.783429842490
H    -1.781260043421      2.927766824296      4.951093269849
145
2Cl,opt, B3PW91-D3/6-31G(d), E(el)=-4426.401286949136 au, ZPVE=1.288946742436 au, Enthalpie=-4425.044478839670 au, Free Energy=-4425.208255974678 au
Si    1.829476174018      0.860973768601     -0.648623222584
Si   -0.005118669997     -0.099881864328      0.404548998374
Si   -1.633665184335     -1.101127613182     -0.782306474500
B    -0.469700158439      0.299327983667      2.248545028360
Cl    1.912862951388      0.023129188818     -2.598597452987
N     3.271128637026      0.688667274682      0.309438038065
C     1.988069612793      2.740706396589     -0.816803678166
N    -3.343726798569     -0.882757905991     -0.706258873834
C    -1.662928942888     -2.819951724723     -1.558613864377
C     0.607853183389      0.788020941073      3.311852584532
C    -1.847960540997      0.004863084193      2.976935433803
C     3.659683697374      1.966152847000      0.908650711691
C     2.553901176484      2.990988624566      0.614910426084
C    -4.054686629181     -2.133237423252     -1.020100203717
C    -3.169852311577     -2.956437732823     -1.953910637519
C     3.991367380304     -0.517904574356      0.732100414013
Si    3.303926217783      3.220791882303     -2.142763435658
Si    0.348179591253      3.659783058954     -1.120347744661
C    -4.186660900417      0.309600964549     -0.495908161836
Si   -1.194233144806     -4.136912201363     -0.237675811898
Si   -0.652487509177     -2.952091781880     -3.181100780904
C     0.097210308744      2.113472653184      3.926935110467
C     0.809112074376     -0.349120256381      4.345358948517
C    -2.337229237734      1.336689243629      3.600552220850
C    -1.612505729857     -1.134676872932      3.997707548949
H    -2.635734064910     -0.344216109158      2.293443944954
H     1.590680184034      0.995094534488      2.869273437013
H     4.620959936264      2.319389708865      0.507319785941
H     3.787612058403      1.866654784280      1.995771894793
H     2.936941643044      4.010904649636      0.746411713149
H     1.758115319341      2.860029908275      1.361765604310
H    -5.009972615406     -1.921844584932     -1.509785180525
H    -4.282868201348     -2.674667506315     -0.094541701069
H    -3.327502688147     -2.575023911255     -2.972204016778
H    -3.498631920440     -4.003223000120     -1.964943876369
C    -3.356516491037      1.511959162473     -0.033465403341
H    -2.590218872431      1.743524966467     -0.780893689745
H    -2.824983675086      1.260383347337      0.886156897314
C    -0.661481081400      2.809528385269     -2.473858249832
H    -0.835304769351      1.755124313877     -2.231448755651
H    -0.159092212918      2.845417385714     -3.444906032256
H    -1.638381231556      3.297907714795     -2.578559455239
C    -0.924387845965     -1.365999285830     -4.174794671822
H    -0.388554375970     -1.423164009815     -5.130168066868
H    -0.566879493711     -0.470523240087     -3.656823762977
H    -1.988121442575     -1.226014621813     -4.403755616197
C     2.574227734539      3.356303646892     -3.882189728140
H     3.384189927341      3.617358537306     -4.574870942752
H     1.796526704253      4.118750926062     -3.982272201737
H     2.158439029821      2.396210525352     -4.203210884062
C     4.420054168773     -2.958364914605      0.203725526754
H     4.163101842897     -3.764925360547     -0.496185394614
C     3.678841642507     -1.682602194191     -0.222248375489
H     3.964804343218     -1.405794774130     -1.243945815912
H     2.596093072822     -1.866809779222     -0.223409268088
C    -4.251639691874      2.740494947275      0.185133773164
H    -3.625439035120      3.568096668736      0.536946178280
C    -1.337599788337     -5.868504420068     -0.987193589778
H    -0.512360766905     -6.073819087102     -1.677821502425
H    -2.278109995319     -6.024299811548     -1.527076769742
H    -1.288038322997     -6.613780890887     -0.183759306926
C     1.172729909409     -3.317271790286     -2.901369273180
H     1.316807287002     -4.369531564047     -2.629405973548
H     1.611389415244     -2.691102080812     -2.122086622108
H     1.733295984864     -3.129693940661     -3.824566352253
C    -6.174342648239      1.249133477998      0.755232445384
H    -6.943132909405      1.012684733728      1.502546527390
C     4.787832936169      2.053981576630     -2.305710803797
H     4.504073538241      1.018397966651     -2.504734388943
H     5.422675865281      2.068723723939     -1.415177457801
H     5.395734157213      2.406908456939     -3.149364660119
C    -5.271013100777      0.022300924843      0.563942022837
H    -4.782277569980     -0.248753040775      1.509004224651
H    -5.884388840795     -0.834670475095      0.259285221605
C     4.066879076632      4.885818590563     -1.653351015603
H     4.735071004960      5.222533369674     -2.455800029690
H     4.675202591436      4.784518980709     -0.746660333819
H     3.329094284754      5.673680425978     -1.479163666710
C    -0.668749400195      3.760140478739      0.467688506099
H    -1.615593447401      4.268114979784      0.251524919214
H    -0.148308865890      4.349776856044      1.231234432239
H    -0.891209142870      2.773329627548      0.883709048102
C     0.579518859758      5.479773261200     -1.601538278030
H    -0.413387559286      5.931001876546     -1.725872057383
H     1.134626956797      5.641069943738     -2.529861982009
H     1.088344232574      6.032004557492     -0.802463355044
C    -1.349479310451     -4.358027377813     -4.241221646121
H    -0.803250321733     -4.382421386606     -5.192708113455
H    -2.409892447419     -4.217283067690     -4.477720013931
H    -1.236543694169     -5.338773576148     -3.769726380543
C     5.515705885832     -0.281362242415      0.704605776129
H     5.783760080805      0.538927176869      1.382823859626
H     5.811317067703      0.022257682666     -0.307714366427
C    -4.864114444281      0.708958079026     -1.828800240593
H    -5.464525641294     -0.119879525183     -2.224393956450
H    -4.077736842408      0.920137268178     -2.565720059948
C     0.536410632108     -3.964739665803      0.477586418628
H     0.659731057984     -4.723104940232      1.261620726134
H     0.678292019194     -2.977596029954      0.930150451583
H     1.326372024609     -4.118143221940     -0.262042975878
C     3.575176328711     -0.951875010491      2.150814939073
H     2.495538812389     -1.142903072887      2.138461055341
H     3.751566141775     -0.137146572066      2.865167295622
H    -2.597418213888      2.017580020009      2.777896878406
H    -3.270526144862      1.167214190028      4.159715264463
C    -6.844026708913      1.605728971949     -0.580940158955
H    -7.513340492916      2.466374374519     -0.447102197620
H    -7.464131835840      0.767168921102     -0.928362791263
C     5.932239251627     -2.697276236878      0.167315527567
H     6.246791475324     -2.435349459640     -0.852443531512
H     6.481283985583     -3.605489430679      0.452750713393
C     4.337800087126     -2.209108537587      2.591137406655
H     4.030404802795     -2.479962332980      3.610346752157
C     4.007874777071     -3.356816447255      1.627874388014
H     4.537944058563     -4.271240869602      1.929790118596
H     2.934820591605     -3.577852093334      1.663058112215
C    -4.923230042138      3.119671144562     -1.140483946399
H    -5.556163558542      4.007834354487     -1.007745622510
H    -4.161196316289      3.373605045334     -1.890304396643
C    -5.324571502737      2.430623958013      1.236826673723
H    -4.854286002931      2.188268801538      2.198354170176
H    -5.957985735757      3.313518941224      1.399535369474
C    -5.768145337078      1.934889144911     -1.627742635407
H    -6.246480311611      2.185988205631     -2.583676379957
H    -2.542893850466     -1.342176897351      4.548645573078
H    -1.385192802117     -2.046521918451      3.426775824502
C     6.268450494516     -1.550406172369      1.131463022967
H     7.348281364844     -1.351296860774      1.105814032130
C    -2.403460804973     -4.042488318381      1.218101521961
H    -2.015785211201     -4.643117589093      2.050028792212
H    -3.392456523097     -4.438132872106      0.961037593817
H    -2.528362625732     -3.017512226571      1.587478301522
C     5.847984009619     -1.933084428533      2.559021895533
H     6.099134427011     -1.120190249087      3.255051547084
H     6.401452148767     -2.823013019385      2.889779660919
H     0.793219600116      2.451068023787      4.710171653123
H     0.127631258929      2.881824641114      3.142589259489
C    -0.471866063960     -0.892088515047      4.995980849531
H    -0.808641727369     -0.213832440767      5.785134407012
H    -0.237858919527     -1.836893249305      5.505763435843
H     1.307365028756     -1.182450060760      3.832753800132
H     1.506079593533     -0.017143870438      5.130266248205
C    -1.326324155458      2.062238813178      4.502752081817
H    -1.308200197509      1.594263470404      5.490916826670
H    -1.679374648848      3.088522675209      4.673324819422
145
INT1Cl,singlet, B3PW91-D3/6-31G(d), E(el)=-4426.345884297900 au, ZPVE=1.286550426709 au, Enthalpie=-4424.990570619291 au, Free Energy=-4425.157127863692 au
Cl   -0.791295527220      2.191552186638      0.946311379148
Si   -1.993007462652     -0.736354949637     -1.091297185526
Si    0.086934405771      0.232154630443      0.490538755274
Si   -2.935573267594     -3.245608916877     -2.487708484056
Si    2.190498860117      4.237236050055     -0.510523444551
Si   -0.091895095145     -3.418688744240     -1.205711799143
Si    1.946139506482      1.180327541697     -0.534498799276
Si    0.594325512711      2.777806278491     -2.961110855291
N    -3.327464474964     -0.815381060612      0.078872301091
N     3.553121132888      0.641292158935     -0.825008958385
C    -1.826075695224     -2.683977069095     -1.030155440682
C     1.994210008440      2.686480437224     -1.646428730597
C    -4.269554709754      0.261611738244      0.428237098029
C    -3.617052081599     -2.132468174281      0.641559599771
H    -4.523832722684     -2.560689307715      0.186039872315
H    -3.807533836788     -2.078519454109      1.724201939664
C     4.303859359398     -0.493386078432     -0.273057561610
C     3.351242806297     -1.418389374336      0.489659991302
H     2.576772672794     -1.776943479282     -0.196546812656
H     2.854103936042     -0.855590671331      1.285496139780
C    -2.419711474179     -3.031676934849      0.362467326851
H    -2.706663323803     -4.088698855909      0.468506792837
H    -1.668045467584     -2.831263344051      1.136518340702
C     3.318076786022      2.414751647863     -2.441539527419
H     3.109431178290      1.783299256550     -3.314548430917
H     3.766185818005      3.335969324489     -2.826094954288
C     1.028040965139     -2.413377759208     -2.354562439687
H     1.132985486328     -1.376786668579     -2.016789898046
H     0.634204431792     -2.384263346922     -3.375100392102
H     2.029297919292     -2.860808397850     -2.394525565594
C     0.488840973604      1.109695801561     -3.846121657242
H    -0.076739983658      0.409246680540     -3.216127860568
H     1.449644894895      0.649966071087     -4.100730120486
H    -0.078413681077      1.226094987484     -4.778165605888
C    -2.020715463257     -3.081395884223     -4.138386106140
H    -2.714184670098     -3.304398684600     -4.958541756338
H    -1.157630349781     -3.745469506945     -4.243188048272
H    -1.673238676716     -2.049241034510     -4.269457013316
C     1.641584765191     -0.060522105772      3.394425281848
H     2.562097070763      0.236931309831      2.873967549205
C    -5.034674432930      2.611658349628     -0.145020060294
H    -4.851256773265      3.452326286887     -0.827422444813
C    -4.076567026592      1.468168118433     -0.505384208657
H    -4.235657810886      1.151174794080     -1.545353392122
H    -3.046022229590      1.824995689772     -0.433539962032
C     4.107861306639     -2.607633266175      1.095222860209
H     3.397644130302     -3.234999878219      1.645775990691
C     3.559452353086      5.342493138369     -1.208580898800
H     3.350878687346      5.647592700715     -2.240723817874
H     4.545413736467      4.864811722682     -1.187312413237
H     3.621558112547      6.253520979767     -0.600821733155
C    -1.154789781268      3.104462049993     -2.365403986441
H    -1.772277921704      3.304718675968     -3.251189985756
H    -1.273885356336      3.937677188914     -1.671929762166
H    -1.550091445468      2.199832606571     -1.893950475780
C     6.166461260126     -1.195025736155      1.281021788411
H     6.945784118204     -0.822859359476      1.958694397961
C     4.310632890713      1.667492381446     -1.561450949010
H     5.094701361764      1.207650389526     -2.170877797258
H     4.807099651468      2.352222857323     -0.856416324195
C    -4.521042099774     -2.230722569731     -2.727234181617
H    -4.326080082173     -1.167200913144     -2.899149937946
H    -5.197789473287     -2.314693238706     -1.872300154772
H    -5.046549035173     -2.622702409553     -3.608094726944
C     5.401036591046     -0.000937223810      0.691938690891
H     4.930507567588      0.591546246499      1.489276712547
H     6.099319647321      0.660358618377      0.162413956982
C    -3.542291675708     -5.021371045869     -2.227288357214
H    -4.185504991276     -5.318480972361     -3.064933454479
H    -4.145878550130     -5.086149527040     -1.313703914045
H    -2.733032508251     -5.752093339260     -2.147685464066
C     0.720519865889     -3.599414323567      0.499974930534
H     1.730488761754     -4.005282210382      0.375398236417
H     0.157437531555     -4.313493405152      1.112170431119
H     0.796805470752     -2.663091168076      1.062079340996
C    -0.043289618807     -5.209758402367     -1.839133368259
H     1.000705475990     -5.549706747228     -1.844033321349
H    -0.437654039840     -5.342423104908     -2.850918634781
H    -0.599737046040     -5.876586518876     -1.170013739534
C     1.116365955903      4.135815128876     -4.173028895343
H     0.384185874732      4.218120345798     -4.985212444035
H     2.093350943066      3.932673704641     -4.626005395665
H     1.172778342068      5.112999178172     -3.678238262712
C    -5.739947145906     -0.199285165662      0.289481629299
H    -5.936269990195     -1.052508742261      0.950714534150
H    -5.915381864126     -0.535649056295     -0.739970773277
C     4.954854591714     -1.322742421159     -1.401758839794
H     5.652375166161     -0.706448817905     -1.982120000029
H     4.168870874743     -1.660447303569     -2.089151485326
C     0.654857032476      5.314051476630     -0.356556065597
H     0.904686025327      6.173958968830      0.277857234980
H    -0.174294433594      4.779075780782      0.112762654240
H     0.318671035969      5.701807315336     -1.324041674709
C    -4.051228919278      0.733937266731      1.882338473436
H    -3.016717630424      1.072229794599      1.982916235545
H    -4.190263983713     -0.107927519367      2.574184920758
C     1.913227394820     -1.413901337276      4.093120346543
H     2.297379780501     -2.105494831255      3.329862210841
H     2.721537772888     -1.298122549796      4.830701172243
C     6.811601913631     -1.999186925743      0.140983238947
H     7.381222893020     -2.842935001285      0.553309114055
H     7.524151572135     -1.368801495521     -0.409325079123
C    -6.483551140242      2.129735267890     -0.289075173160
H    -6.680117408128      1.831994743542     -1.328557943250
H    -7.183595673665      2.941805150684     -0.046350922445
C    -0.892228898812     -0.629498120491      3.273324545460
H    -1.783335217048     -0.758451781882      2.646687260381
C    -5.016557172994      1.870067695718      2.247270023546
H    -4.831433933793      2.180365261442      3.284788302361
C    -4.777856799441      3.056281757147      1.302169136704
H    -5.442779147802      3.891236504016      1.565511998031
H    -3.744751948078      3.414270148238      1.405212644406
C     4.752378666843     -3.419506903194     -0.034835593723
H     5.287941091736     -4.285918170829      0.376219486632
H     3.976528684198     -3.808349624459     -0.709071809690
C     5.189752611382     -2.091900280315      2.053200441471
H     4.726319925422     -1.528532759479      2.874449901946
H     5.726787927305     -2.937229545404      2.504237728484
C     5.720973640993     -2.516704122732     -0.810214586202
H     6.183096075001     -3.083667639324     -1.628766286170
C     1.289669773012      1.115845165628      4.350590110306
H     2.128663925155      1.276140679957      5.043896312438
H     1.218363429172      2.029286262313      3.742694489616
C    -6.708712053392      0.938418550326      0.651029096531
H    -7.739441464451      0.573013825405      0.545696503205
C     2.704927157910      3.713522490388      1.236923052240
H     2.934838195285      4.605248601058      1.834306962345
H     3.597204594771      3.074515354015      1.245313859118
H     1.893605344673      3.179006753043      1.745597141884
C    -6.463681372192      1.378740496129      2.102066343511
H    -6.646847151347      0.538458038436      2.786908161292
H    -7.166405099045      2.177967958619      2.376959638599
B     0.385492784621     -0.190867475230      2.454630447576
C    -0.583562105170     -2.007795823830      3.913928741416
H    -1.443361897503     -2.323154221483      4.523464363541
H    -0.502818462596     -2.748186317583      3.105798189863
C    -0.012932661339      0.954256538153      5.146223151371
H     0.146992339228      0.258306878695      5.974798034379
H    -0.260000113256      1.915801283348      5.615860214860
C    -1.204662941471      0.496706470277      4.291531854957
H    -1.575065843782      1.358533716643      3.721953208021
H    -2.031603240596      0.181096643822      4.944831946436
C     0.694255824759     -2.067996084994      4.762053896863
H     0.511744353423     -1.604986365966      5.735760984869
H     0.930344050787     -3.118804523714      4.977710500648
145
INT1Cl,triplet, UB3PW91-D3/6-31G(d), E(el)=-4426.336184067897 au, ZPVE=1.287350163526 au, Enthalpie=-4424.980519202594 au, Free Energy=-4425.145481871547 au
Cl   -0.820189934153      1.330841550153      2.174208318883
Si   -1.779567334736     -0.274105258677     -0.917606508548
Si   -0.013131882348     -0.025661303395      0.677848769797
Si   -2.548826760480     -1.132629676332     -3.783326312540
Si    2.588315738548      4.228987602962      0.748165499433
Si    0.079484987051     -2.419052529213     -2.591279367905
Si    1.940349730727      1.289021326170      0.239691961443
Si    0.270298879758      3.670087062892     -1.376442013604
N    -3.349768612731     -0.810874769672     -0.325760926882
N     3.368412257084      0.744033979636     -0.652112678613
C    -1.633647664691     -1.706058670660     -2.187382147748
C     1.878551961775      3.024899878655     -0.574008271646
C    -4.334361144216     -0.080176620606      0.484135122632
C    -3.715842382513     -2.140383503774     -0.806654675450
H    -4.520322018555     -2.083273953001     -1.557689324683
H    -4.091315229253     -2.768047379515      0.015429976874
C     4.247556951164     -0.379260527761     -0.285859128012
C     3.388028962831     -1.623813400460     -0.039120314402
H     2.817930965375     -1.833114164602     -0.946366469822
H     2.663035417399     -1.415210937668      0.756684290277
C    -2.469455867286     -2.782181156918     -1.418148882100
H    -2.755881662169     -3.627701351585     -2.058316421791
H    -1.870335427609     -3.195515546776     -0.596091973161
C     2.882810058374      2.832327744900     -1.755446868606
H     2.363840046547      2.399139605576     -2.619380455296
H     3.315994835627      3.782311105081     -2.092706394876
C     1.356731449823     -1.111245227918     -3.064010914014
H     1.575449280825     -0.404241037129     -2.256822774686
H     1.046815367616     -0.533576244064     -3.938949684816
H     2.302935228876     -1.607016863518     -3.317186751009
C    -0.156816827628      2.590420937977     -2.876694126656
H     0.001150506401      1.528046613616     -2.660248397159
H     0.425202612659      2.849472890471     -3.768465836363
H    -1.218378001172      2.716634366798     -3.121383539672
C    -1.405533326270     -0.363459715205     -5.078494825870
H    -2.026906429032     -0.043014299420     -5.924404574894
H    -0.644003150001     -1.044727795761     -5.469316073366
H    -0.904319363392      0.527906599765     -4.686564600660
C     1.358578797665     -1.767215894448      3.046270094837
H     2.267556217282     -1.207734638394      2.787577661419
C    -5.051422831004      2.225884814981      1.254630334160
H    -4.813208417803      3.294074789668      1.168829334639
C    -4.064184983153      1.428463291534      0.392630552508
H    -4.124486685455      1.744290400356     -0.657759773878
H    -3.046751789014      1.630726164086      0.740950680556
C     4.248563433233     -2.833233647014      0.345000452097
H     3.596111720569     -3.697825691794      0.520760179932
C     3.557011645120      5.626726971905     -0.086384012029
H     2.985106877604      6.155297486473     -0.854251437770
H     4.474985098284      5.245947014711     -0.550061400716
H     3.856263628146      6.359199197643      0.673561944135
C    -1.271709527329      3.711827294975     -0.302881988088
H    -2.020702834435      4.343631081945     -0.797682672080
H    -1.123496656051      4.083775739477      0.711975194019
H    -1.689657907854      2.705924492992     -0.233251244311
C     5.942113905641     -1.290547766549      1.362662569868
H     6.513394358138     -1.056330165216      2.270714185335
C     3.988176743270      1.858205154618     -1.374257672881
H     4.476347372791      1.503934258493     -2.288332337704
H     4.764049170027      2.355505904010     -0.766808712374
C    -3.864159005785      0.195173555064     -3.479805890719
H    -3.419287571271      1.136073963285     -3.136308654753
H    -4.607214910492     -0.109178391438     -2.738869634208
H    -4.384327530115      0.395903985284     -4.425408537182
C     5.067567339578     -0.083238728255      0.988521423379
H     4.374904084614      0.159831784211      1.805882234363
H     5.696796899932      0.802183034779      0.825728147363
C    -3.439757910424     -2.611986553818     -4.560595215247
H    -3.889135410434     -2.309742341021     -5.514442800549
H    -4.249913375817     -2.971928034049     -3.915783084465
H    -2.767753490319     -3.452902411875     -4.758590328034
C     0.718061526350     -3.436041262634     -1.123008865521
H     1.734604419195     -3.793057777712     -1.325000044595
H     0.090316092884     -4.319665378421     -0.962683880200
H     0.748172637586     -2.870149589881     -0.185453744424
C    -0.023100909679     -3.682568158869     -4.000729066613
H     0.956453735189     -4.159730323563     -4.130435445826
H    -0.308002720844     -3.245123755025     -4.962551046538
H    -0.744164785305     -4.474147839397     -3.764185852080
C     0.559619543849      5.421995990183     -2.038750543746
H    -0.293704560641      5.714308334968     -2.663511697133
H     1.460733032022      5.485458961456     -2.659404014114
H     0.647125411597      6.161026595396     -1.234537716376
C    -5.781189180379     -0.328083179118      0.002778716844
H    -6.028409577179     -1.395246834302      0.064584561797
H    -5.875464392793     -0.031570501712     -1.050041789342
C     5.232900519296     -0.716094706584     -1.426602442618
H     5.894912603537      0.136125610182     -1.621454855077
H     4.665624009254     -0.909570499522     -2.347580826428
C     1.226375987140      4.952625327370      1.834252582044
H     1.683126753666      5.528160625421      2.648756718458
H     0.625335598071      4.153891778520      2.284171807578
H     0.553824913501      5.621954941176      1.287635938145
C    -4.234777110871     -0.497918631315      1.964583730332
H    -3.213789232618     -0.299034235692      2.302173374429
H    -4.407305565538     -1.579235798404      2.058341017021
C     1.696906611878     -3.278379222047      2.975576928088
H     2.123168073017     -3.474313585806      1.983504357637
H     2.493612289199     -3.511739332134      3.697123497307
C     6.907425081676     -1.602392456333      0.209377271951
H     7.551447628756     -2.451999578480      0.475120720500
H     7.567481275289     -0.743030073682      0.025887770432
C    -6.479528768672      1.965347116020      0.758890001127
H    -6.584873535340      2.300218194845     -0.282542633167
H    -7.201978247694      2.537409826787      1.357584203856
C    -1.117811260509     -2.335461930869      2.494981506241
H    -1.977731113289     -2.173102452699      1.833512974793
C    -5.235290086209      0.282386475743      2.827782525701
H    -5.140463910960     -0.040966210112      3.873124538894
C    -4.922636117767      1.782282709850      2.719719930983
H    -5.612855191644      2.359983127027      3.350323350984
H    -3.904952110282      1.979824606468      3.081831216804
C     5.212133620864     -3.148864568198     -0.805050738694
H     5.827825770481     -4.024357514471     -0.556934856111
H     4.645241511077     -3.398371249199     -1.713361394773
C     5.045346452672     -2.511417391014      1.617216348839
H     4.360127772891     -2.307705263308      2.449847703643
H     5.657261303363     -3.376392582380      1.908105705568
C     6.102494514462     -1.927218022041     -1.058381094182
H     6.790305780187     -2.134509221434     -1.888981164017
C     0.913721096125     -1.262713109569      4.446989011517
H     1.716802043867     -1.462152373054      5.171893893804
H     0.814194915723     -0.170276105044      4.387958673488
C    -6.780362951092      0.463854899035      0.862429244222
H    -7.796611838498      0.264038846422      0.496821421313
C     3.817738551053      3.411152894047      1.938825507378
H     4.300481521527      4.198731235513      2.533072459454
H     4.607246415739      2.854057178158      1.424489806945
H     3.322805707933      2.723176243438      2.632787502986
C    -6.661718015230      0.015700760366      2.326995647489
H    -6.898465880905     -1.054255694626      2.413797596790
H    -7.389647399107      0.558099828090      2.946250435467
B     0.147445094806     -1.491278737442      2.083968915458
C    -0.752109030081     -3.839330232288      2.419237509552
H    -1.602395744821     -4.436814931286      2.780187202041
H    -0.625330782778     -4.105754468237      1.361229391532
C    -0.405579555109     -1.852638732947      4.964187682157
H    -0.235655834048     -2.864075753034      5.343864344513
H    -0.737903950192     -1.267141630326      5.831840544149
C    -1.529188341707     -1.861416983400      3.917093008059
H    -1.918224379649     -0.840269981275      3.827738337167
H    -2.366460289795     -2.479411036913      4.274152112018
C     0.517501901197     -4.240275625018      3.183635684120
H     0.293355221845     -4.329243560588      4.249979718482
H     0.823757757087     -5.245841472716      2.864896765358
53
3a, B3PW91-D3/B1, E+ZPVE = -3020.708272 au, free E = -3020.770970 au
Cl    0.735877803663     -2.071663179562      1.201606949221
Si    1.577205927216     -0.191728908948      0.632085247924
Si   -0.082258713136      1.387659833144      0.951038468467
Si    2.859657830109     -2.232198480359     -1.422726112806
Si   -3.288484948378     -1.786550066202      1.561671447520
Si    1.751906001192      0.437883969952     -2.457498615179
Si   -1.940296266316      0.520432222949      0.057780283311
Si   -1.900623424617     -2.521473784452     -1.090189557878
N     2.967305203977      0.188373688117      1.576775467982
N    -3.352595888658      1.462433287526     -0.156740481842
C     2.549989410700     -0.417734422224     -0.987068337565
C    -2.810681152771     -1.137418611476     -0.159813579760
C     3.027711003913      0.241872440112      3.018549072445
C     4.219610551049      0.017794785383      0.859456773001
H     4.644902087948     -0.989245827860      1.016231036461
H     4.962173498525      0.743685332421      1.222026565733
C    -3.563485622095      2.854644394268      0.178639363612
C     3.912570443909      0.265514271398     -0.622901657232
H     4.733578505065     -0.094457507109     -1.257534131595
H     3.841635614833      1.350592236877     -0.780027040380
C    -4.087639036921     -0.690600583305     -0.953963082952
H    -3.848383233311     -0.623893081391     -2.024209860646
H    -4.898350816967     -1.424502306826     -0.861849125134
C    -0.408747338328      3.914527801760     -0.983733070951
H    -1.244055150963      3.390480635141     -1.458415170589
C    -4.548110578965      0.689081447718     -0.471676220990
H    -5.138834888598      1.194996980328     -1.248155475585
H    -5.184037172165      0.610933980364      0.425525396729
C     1.956197492304      3.546001849209      0.280408079903
H     2.609775983294      2.833179949029      0.794392366445
B     0.501239512355      3.026552068695     -0.049644720064
H     0.184186881116      4.406028366187     -1.766361112761
H    -0.838464750750      4.728187252544     -0.376565999674
H     1.842642018496      4.418633960937      0.945403413404
H     2.465861414916      3.918601143634     -0.618453149855
H    -2.091591735462     -2.128697406032      2.360034823543
H    -4.089399244496     -0.762997539704      2.288557413158
H    -4.143373376522     -2.993302137022      1.382853157439
H    -1.522171514487     -3.636647017364     -0.189561760893
H    -2.862062591449     -3.048676366213     -2.099046525249
H     2.577525736238      0.225006856322     -3.680796370500
H     0.384227318875     -0.073619997206     -2.727410434714
H     1.671713623611      1.904288283989     -2.220388170221
H     3.477090451056     -2.966656406210     -0.289629592495
H     1.616167962159     -2.923600518483     -1.839456440250
H     3.820349015483     -2.263985094060     -2.562467701278
H    -2.645462580403      3.293295296574      0.575641625598
H    -3.875262431834      3.435273086804     -0.700118031924
H    -4.344991834596      2.944569489773      0.947246304924
H     3.404473605635     -0.697930974105      3.452224036410
H     3.681985151314      1.060643591777      3.350656713337
H     2.026772840691      0.423634528941      3.424804749003
H    -0.701686576792     -2.022401249228     -1.802131277541
53
3b, B3PW91-D3/B1, E+ZPVE = -3020.707295 au, free E = -3020.770229 au
Cl    1.202562013612     -2.164745208948      1.456360560543
Si    1.658125240875     -0.266061286683      0.607308523530
Si   -0.025478003526      1.196477713523      1.271455086357
Si    2.664131276401     -2.337601925728     -1.561305542619
Si   -3.869423585320     -0.840527377831      1.796976440248
Si    0.990617264785      0.051476528443     -2.460433495703
Si   -1.737536452292      0.452992869429      0.058077382469
Si   -2.143466097456     -2.767984147762      0.142560500638
N     3.186534649147      0.312855492052      1.154979072729
N    -2.696504922299      1.305088682119     -1.070528591037
C     2.238118248657     -0.531332360389     -1.188126185262
C    -2.889891170998     -1.028276740514      0.180864188282
C     3.592663836467      0.490497668764      2.528492929069
C     4.232387212928      0.247289373605      0.149194117403
H     4.821156757680     -0.683099014250      0.235550562722
H     4.931801301525      1.086789260672      0.277552643172
C    -2.426483319652      2.567583384747     -1.720289766690
C     3.538145075217      0.339524136768     -1.216064039913
H     4.219456004834      0.035009382947     -2.021823403547
H     3.280917412086      1.392146584161     -1.395889110878
C    -3.800782803120     -0.833887282878     -1.074855885073
H    -3.319437176560     -1.296003391392     -1.948965703102
H    -4.773896270953     -1.326373974401     -0.952679383615
C    -0.763349114484      4.164393143536      0.735553756683
H    -1.795364116547      3.805161575519      0.813292508696
C    -3.975186156830      0.661600992713     -1.362540831614
H    -4.242845464611      0.824773247243     -2.414972312167
H    -4.776203970602      1.101360674817     -0.747486592520
C     1.807842592337      3.506968862181      0.217808669875
H     2.608117060244      2.860394545383      0.592887617978
B     0.355616049132      3.059582762233      0.627090603168
H    -0.698429903582      4.907334288700     -0.071907798708
H    -0.548782953861      4.718559819726      1.664703723721
H     2.028045919441      4.553741755158      0.467791040787
H     1.844953279508      3.438565606481     -0.883041737313
H    -2.977134163367     -0.955637235723      2.972968342476
H    -4.559480184997      0.478749095619      1.832513587118
H    -4.910070950010     -1.905196219854      1.847530616132
H    -1.671864666674     -3.195659950965      1.478471395793
H    -3.240416159279     -3.678001891283     -0.291347687087
H     1.465738682084     -0.240515858250     -3.843134604643
H    -0.318792302504     -0.639393646117     -2.282798599412
H     0.762900673808      1.517647980360     -2.356157970473
H     3.602191783963     -2.901852624742     -0.559379828816
H     1.443661185002     -3.177970698554     -1.632869838616
H     3.339667950879     -2.374814008551     -2.890166893512
H    -1.383457001597      2.850253249705     -1.558963324739
H    -2.596746528152      2.478572771030     -2.801886703152
H    -3.065210318855      3.373566346936     -1.333147686610
H     4.201398201636     -0.352524896216      2.891583347546
H     4.178347044874      1.413833410848      2.646944594206
H     2.709115766487      0.566846260502      3.171434454636
H    -1.049540839247     -2.848097233423     -0.856507403604
53
3c, B3PW91-D3/B1, E+ZPVE = -3020.703710 au, free E = -3020.767136 au
Cl   -0.459851301856     -2.242781654915      0.287813321766
Si   -1.562504727059     -0.486890759063     -0.392925149724
Si   -0.090939492307      0.565637841920     -1.835370583334
Si   -2.438236923156     -0.918355470840      2.629150781662
Si    2.344558595679     -0.521828894221      2.255508732885
Si   -1.709251610827      1.900227568284      1.688279723771
Si    1.774840056321     -0.159506259014     -0.755787446768
Si    3.415203849132      2.009873829833      0.869820100869
N    -3.035401002403     -0.942655014942     -1.159061008441
N     2.605027088452     -1.522962555097     -1.342771632150
C    -2.424152913008      0.249384112220      1.139728745340
C     3.015068520217      0.185853238577      0.619468683330
C    -3.167276656073     -1.786275910053     -2.322724356085
C    -4.214107123535     -0.745424452282     -0.333199193854
H    -4.476028408945     -1.659222447567      0.228713456666
H    -5.078174935413     -0.494718823073     -0.965572252818
C     2.121812534851     -2.485734031489     -2.310736491106
C    -3.890166777845      0.415861119416      0.614541540424
H    -4.618531296468      0.467020144367      1.435211314440
H    -3.981687570301      1.353692585836      0.048738217846
C     4.260932393725     -0.637845897916      0.161404630006
H     4.865120544230     -0.038103917677     -0.534362979661
H     4.915723351503     -0.900382817553      1.002710229659
C     0.761211651157      3.605771657469     -1.549794418715
H     1.781246159678      3.249638231741     -1.730391860917
C     3.785035657672     -1.899231344487     -0.571600425950
H     4.566174409491     -2.278402295371     -1.243919893258
H     3.533425888386     -2.708885526758      0.131230415149
C    -1.825480546306      3.043189274401     -2.118753223588
H    -2.639969106712      2.330869960312     -1.942523901447
B    -0.376571258109      2.536186234918     -1.745223926608
H     0.717218754566      3.913767167674     -0.492159984898
H     0.595234190988      4.517561440968     -2.139994964583
H    -1.813593288505      3.250757356954     -3.201935839677
H    -2.070693975555      3.995873076646     -1.630813011318
H     1.014140987414      0.031233236489      2.579685509679
H     2.268719489445     -2.001085740925      2.173502034064
H     3.308553138279     -0.158318478345      3.331003303147
H     2.222546673636      2.750275273458      1.346929017955
H     4.504353510215      2.136007031917      1.875303954869
H    -2.364767684314      2.348068384950      2.950737198779
H    -0.248771694860      1.823953250805      1.934151809358
H    -1.961836881329      2.940473880120      0.659696187455
H    -2.951814571908     -2.265136594337      2.273016959051
H    -1.096070971410     -1.051857995293      3.245238863763
H    -3.362143394545     -0.335172592655      3.643533005109
H     1.270175318806     -2.064729576447     -2.853037722180
H     2.913554813383     -2.738578747013     -3.028038548754
H     1.789367548754     -3.404457238183     -1.808165993721
H    -3.398628165573     -2.828904339735     -2.053147855006
H    -3.964513646570     -1.417165020847     -2.983633513047
H    -2.229460374394     -1.780149085281     -2.888891571050
H     3.895440050298      2.600263567151     -0.408169070363
53
3d, B3PW91-D3/B1, E+ZPVE = -3020.707373 au, free E = -3020.770258 au
Cl   -2.542146405899     -1.106209901665     -2.162601585997
Si   -1.934919767257      0.211716273374     -0.593177146726
Si    0.114439601988      1.161048783401     -1.198744782943
Si   -3.358867924959     -2.183059213311      0.913109138800
Si    3.286984005904      0.087865372548      1.894988935773
Si   -0.870666175913     -0.922649119786      2.165457243395
Si    1.689838219562     -0.321626181083     -0.700236657588
Si    4.682626107425      0.955851192669     -0.692484195015
N    -3.098025748380      1.478211744392     -0.454666539061
N     1.644220426019     -2.021382175557     -0.864581870533
C    -2.366576480944     -0.583015710563      1.083410855528
C     3.429625008689     -0.263044160902      0.036981910405
C    -3.524262914439      2.351997446647     -1.523161959668
C    -4.026535998334      1.275542430261      0.644924474429
H    -4.915464790208      0.702288844002      0.326343426363
H    -4.382609912788      2.245915585461      1.020817701433
C     0.545860207371     -2.856710852593     -1.300392292243
C    -3.252418036872      0.532948081408      1.739152570194
H    -3.937165972721      0.120598725094      2.492415275265
H    -2.613359248826      1.262773621373      2.255192464811
C     3.939792670999     -1.722690003564     -0.226090343035
H     4.409117983431     -1.774383942574     -1.218464006907
H     4.707250545191     -2.020950287545      0.499820039365
C     1.952550439746      3.427735041561     -0.136777684999
H     2.424648424000      3.629366453894      0.834655584742
C     2.759750350855     -2.695793739827     -0.209705346910
H     3.010199888439     -3.616955776292     -0.752777438950
H     2.484204703948     -2.984293809835      0.818152927644
C    -0.466874025828      3.261020786741      1.045850616409
H    -1.512597068186      3.069789199630      0.784233761380
B     0.578234181360      2.679338243005      0.023065806135
H     1.720259487168      4.416488030773     -0.565095535783
H     2.687374540379      2.965413919197     -0.802388356388
H    -0.324024945257      4.331517203801      1.245607275460
H    -0.285492964197      2.738000917208      1.999745271452
H     2.608795915278      1.382308152498      2.139625461277
H     2.531327154789     -0.999593396829      2.570244564215
H     4.656783307837      0.129287559930      2.479335924000
H     4.773949744314      2.206101395227      0.100772756554
H     6.010485418863      0.285817528713     -0.648476820135
H    -1.299599743478     -1.500495853440      3.470149979221
H     0.062185331477     -1.889131319343      1.527207313358
H    -0.132573057953      0.335271386343      2.446482070915
H    -4.608421206372     -1.975206920241      0.140678209755
H    -2.550593381861     -3.255081677014      0.280143859057
H    -3.738241095638     -2.632227899739      2.283220914607
H    -0.162123991442     -2.276493367822     -1.893316180030
H     0.921744454237     -3.676278154604     -1.926710645885
H     0.005440145853     -3.292513754695     -0.447395590212
H    -4.420896347138      1.971197741108     -2.037571051714
H    -3.748358710633      3.356080309172     -1.135820512060
H    -2.726422090366      2.449028249582     -2.267202713988
H     4.368588520184      1.291436025514     -2.105921437315
57
6a, B3PW91-D3/B1, E+ZPVE = -3043.910242 au, free E = -3043.975441 au
Cl   -1.191373227445     -1.883704865951     -1.477548849344
Si   -1.762927921897     -0.054162311689     -0.562344676648
Si    0.119155526971      1.289686756032     -0.433345643204
Si   -3.427256554200     -2.184062453998      1.072551334029
Si    2.346331514091     -2.337784634757     -1.712220681493
Si   -2.019171188342      0.100217321529      2.570825076949
Si    2.024560699870      0.301135030390     -0.036477374877
Si    1.605646367959     -2.492903192564      1.312550499380
N    -3.000309967830      0.729062170032     -1.468625889030
C     3.764463304730      1.083029863784      0.162975611735
C    -2.850971798325     -0.387130461994      0.954210531526
C     2.540833660022     -1.512230147265     -0.002647359607
C    -2.949388516476      1.060715750386     -2.873195205450
C    -4.311892850734      0.622682281512     -0.849353244703
H    -4.862612207027     -0.263229559209     -1.211489625394
H    -4.917021851929      1.506525553020     -1.098708390819
C     3.976309732424      1.523519291897      1.623749442271
C    -4.074456533135      0.549097555027      0.663969013277
H    -4.979067709745      0.211359285110      1.187006525579
H    -3.861032453434      1.565745186277      1.022739244568
C     4.052867202064     -1.418227735766      0.411075206509
H     4.142572339753     -1.397162792890      1.507178224364
H     4.611397304512     -2.301146206530      0.077934781492
C     0.968500238162      4.196078171081      0.423789467277
H     1.845051002670      3.745040943911      0.897618406188
C     4.658674036981     -0.135432900085     -0.169050625292
H     5.679780383436      0.025838421070      0.205661981869
H     4.735300781215     -0.242921540887     -1.261498071365
C    -1.672975018128      3.721259850635      0.067281984673
H    -2.393538882006      3.116004884088     -0.491662041807
B    -0.189761867682      3.195095001334      0.062576028331
H     0.617386767738      5.025956412412      1.051115252690
H     1.316651940566      4.648318779066     -0.519452875143
H    -1.735894907424      4.767677607469     -0.262895970634
H    -1.998254505056      3.721100176692      1.121504219558
H     1.550684457805     -3.589046513087     -1.615717822824
H     1.726757884329     -1.450365765494     -2.725646168349
H     3.717133987919     -2.689363310192     -2.180847501123
H     0.153724454633     -2.566850257295      1.045338986678
H     2.164379150586     -3.872272088242      1.378843221582
H    -2.956230497841     -0.131130727152      3.706773427648
H    -0.785543628532     -0.687273762360      2.813608074469
H    -1.680620512812      1.548291296031      2.550051636652
H    -4.100449592603     -2.620696868187     -0.177019427696
H    -2.301293973985     -3.100390604463      1.374993494138
H    -4.420966351996     -2.268558905317      2.180201439203
H     3.314793095855      2.353041201145      1.895603268225
H     3.796234762795      0.714213631054      2.341427321602
H     5.013085990908      1.863810558402      1.762066553630
H    -3.425717918431      0.289926848819     -3.499210954374
H    -3.452659962044      2.019300852643     -3.064053738476
H    -1.906512040251      1.158335818647     -3.193873310987
H     1.834111331985     -1.843386930726      2.633175571524
C     4.054020697340      2.250055302037     -0.786175550836
H     3.415297709301      3.113848529133     -0.579531798059
H     5.098431364245      2.575171188527     -0.671855770452
H     3.904323073605      1.968089147568     -1.834861784701
57
6b, B3PW91-D3/B1, E+ZPVE = -3043.912209 au, free E = -3043.977972 au
Cl    1.775185233348     -1.642316986038      1.847618729436
Si    1.940706077053      0.054600212742      0.571858743824
Si   -0.134728430756      1.090567951362      0.482139677660
Si    3.665543878776     -2.126736846659     -0.937262487104
Si   -3.925531222428      0.756167877585     -1.815903051945
Si    1.898230754977     -0.213961371354     -2.565730243063
Si   -1.783182392773     -0.303547871737      0.155189252713
Si   -4.341058036763      1.157924674384      1.253640625317
N     3.130755948617      1.135638141704      1.191451016501
C    -1.892558879761     -2.214547937263      0.239448954364
C     2.916718705946     -0.392983587826     -0.992674155585
C    -3.625823977344      0.047322520482     -0.090490173725
C     3.156742605041      1.691056671345      2.524646789447
C     4.396391566932      1.040320142646      0.480688724445
H     5.060017943231      0.280192557651      0.929510421413
H     4.925728728005      2.003094349592      0.526522827655
C    -1.921795716389     -2.646721556579      1.718551668140
C     4.052791228087      0.688918503459     -0.971127185153
H     4.945220696799      0.353338555450     -1.516036286379
H     3.705107715254      1.606504391826     -1.466493601056
C    -4.277158280539     -1.376942289901      0.023271932844
H    -4.570501169058     -1.572661665216      1.064990925755
H    -5.203115938197     -1.440116131359     -0.564151589407
C    -1.420692061297      3.871017546571     -0.269906699745
H    -2.371837518820      3.339093798856     -0.324424987382
C    -3.270690834203     -2.443898654044     -0.424593665351
H    -3.639180426984     -3.452583278969     -0.188893266091
H    -3.157888750044     -2.395956719315     -1.516764360189
C     1.262376722561      3.637138628320     -0.488141566859
H     2.122574555381      3.193411143453      0.023798891782
B    -0.130132715794      2.990337379151     -0.144591208806
H    -1.350437023898      4.568290742772     -1.116025689833
H    -1.457076045226      4.500727555954      0.635081407174
H     1.266087292264      4.726314928185     -0.346654234508
H     1.419822421989      3.466616308180     -1.566873974267
H    -3.220070087820      2.043917908387     -2.014268678637
H    -3.456032736742     -0.207760592474     -2.847339504521
H    -5.387151185689      0.965600674928     -2.015259679454
H    -3.789348367583      2.532680520311      1.213569583030
H    -5.820181796976      1.234077688561      1.092649057313
H     2.769781022029     -0.457380380660     -3.749901574529
H     0.772834637840     -1.180194490354     -2.609140737757
H     1.361492552650      1.168045226313     -2.672521720357
H     4.547160039039     -2.297981440826      0.245062472443
H     2.612706551024     -3.171835909664     -0.927437226663
H     4.499285659078     -2.306004900360     -2.159574057120
H    -0.957360564936     -2.466968395511      2.202647624659
H    -2.689699036114     -2.122195225254      2.300386964180
H    -2.137565390122     -3.723683186096      1.780762110665
H     3.755213625091      1.080068931864      3.218668720630
H     3.574251161714      2.707799776754      2.511828354316
H     2.137597717560      1.751055756231      2.921943352302
H    -4.051063051610      0.550980806896      2.580491203207
C    -0.802399834243     -2.981990952158     -0.512399700196
H     0.187697546175     -2.820280962537     -0.078786748396
H    -1.008709887846     -4.060910516329     -0.462675446750
H    -0.761274083489     -2.699401903149     -1.570114862119
54
7a, B3PW91-D3/B1, E+ZPVE = -3034.533878 au, free E = -3034.596311 au 
Cl    1.060465857014     -1.949925614756      1.643719242246
Si    1.627433431401     -0.211503256248      0.553766358893
Si   -0.012886302484      1.378487323424      1.071324198448
Si    2.606789185190     -2.595440127110     -1.274847038438
Si   -3.745279936232     -0.470354537839      1.934801310929
Si    0.973573920833     -0.346892424067     -2.532919756054
Si   -1.664088322331      0.401801260918     -0.123239795826
Si   -2.240621182960     -2.740254407939      0.503252281943
N     3.186160531415      0.353454677047      1.027790966383
N    -2.670388887330      1.122840381528     -1.305637370133
C     2.208647330473     -0.746762879131     -1.182073127798
C    -2.881680065212     -0.967625513461      0.319614441274
C     3.594167356034      0.737549680972      2.356658302270
C     4.223581063201      0.153529417362      0.032820827027
H     4.799864284462     -0.768727502707      0.223817033557
H     4.936450303578      0.991437960489      0.057221091657
C    -2.418667964363      2.283486418708     -2.130473388381
C     3.518056877124      0.094544858397     -1.328693210114
H     4.185680240313     -0.311339159516     -2.100458576529
H     3.271725698523      1.123733717393     -1.629288255868
C    -3.863896392456     -0.924181151424     -0.898806223900
H    -3.463844408957     -1.546612534126     -1.712447756743
H    -4.847145456727     -1.337534063285     -0.640379355163
C    -0.597896841568      4.097161078799      0.408218973366
H    -1.600839369455      3.784203224817      0.095839690037
C    -3.991018272269      0.511105616813     -1.417462862970
H    -4.320801343342      0.516692174898     -2.465382038538
H    -4.729314564129      1.087421839155     -0.836817305555
C     1.842185470825      3.513213973944      0.621613576307
H     2.637133468090      2.799748403724      0.381683478112
C     0.468611805284      3.027700542078      0.136957984684
H    -0.358526119181      5.031046573662     -0.120400054492
H    -0.652010861599      4.330060669882      1.479549546812
H     1.851072796343      3.661021133123      1.710063252308
H     2.092974131649      4.478475816679      0.159254398161
H    -2.795982905423     -0.489208006127      3.070486734621
H    -4.337158333819      0.890101152318      1.808439922324
H    -4.855950812689     -1.430848269189      2.191534119248
H    -1.756374320965     -3.023840839643      1.872742551771
H    -3.404871139460     -3.627154000858      0.222050990745
H     1.513314923583     -0.722535366636     -3.870840679659
H    -0.302713269256     -1.090518759045     -2.338144596997
H     0.670084428988      1.110513890735     -2.566187452207
H     3.521157935180     -3.019364598087     -0.185428371160
H     1.371981284943     -3.416203374995     -1.237115509936
H     3.297357959651     -2.843114389320     -2.573507338838
H    -1.387100328747      2.618354973104     -2.007230086756
H    -2.572888810010      2.040072043936     -3.191007731515
H    -3.087777214933      3.115984817687     -1.868700701235
H     4.209577493286     -0.037592289744      2.839023605763
H     4.172139081354      1.673574935792      2.335592978387
H     2.710892558477      0.901622547553      2.983652097752
H    -1.187078800608     -3.027884425881     -0.501718713046
H     0.539217069648      2.852935755016     -0.944376846583
54
7b, B3PW91-D3/B1, E+ZPVE = -3034.530883 au, free E = -3034.593871 au 
Cl   -2.126495488916     -1.221254617838     -2.176346499364
Si   -1.913717614012      0.136877993192     -0.547432472354
Si    0.133415104901      1.240310904420     -0.807520814776
Si   -3.422811216596     -2.305059392910      0.772471812751
Si    3.978303455335     -0.428521827976      1.740401343834
Si   -1.154627646118     -0.982305625905      2.339538444579
Si    1.702251659469     -0.296622145955     -0.310073119352
Si    4.421203650950      1.452224251868     -0.662365463334
N    -3.199019146975      1.291269350555     -0.603056071032
N     1.760462061752     -1.946692056009     -0.760986015270
C    -2.509048665603     -0.676318570906      1.070631426052
C     3.578427280394     -0.135922253042     -0.087251877784
C    -3.595190594330      2.034582957126     -1.777448074642
C    -4.215109760961      1.066317525492      0.410378372149
H    -5.031556801074      0.425137786036      0.032393378072
H    -4.666872807646      2.022652338541      0.712357817025
C     0.686993277251     -2.910386433398     -0.874744322717
C    -3.506853782004      0.410519498429      1.600583697467
H    -4.234651668212     -0.010922339760      2.307008479721
H    -2.955565433166      1.193706084180      2.140953939593
C     4.085142881379     -1.321478000034     -0.976816692556
H     4.131704404336     -0.994068061377     -2.025733330195
H     5.099846500628     -1.636055432738     -0.699740326371
C     1.436222921420      3.122775812824      1.002561123385
H     2.025203877774      2.332007458560      1.481076043255
C     3.107143953931     -2.496055739566     -0.882131917577
H     3.177775077600     -3.128950432886     -1.778042261316
H     3.325810322758     -3.135750662167     -0.011452596795
C    -0.790455774556      3.792537353730      0.031053010677
H    -1.805669187291      3.468371165774     -0.219055417823
C     0.058952369112      2.628604067479      0.561118594129
H     1.340279926988      3.942861348699      1.728232616654
H     2.013148108769      3.509254484555      0.153219693622
H    -0.342011811716      4.241279221665     -0.864873616534
H    -0.867940203983      4.582424929506      0.791856004015
H     3.371063920643      0.628750880911      2.586829508375
H     3.457708815718     -1.749294802516      2.184901829659
H     5.454492536112     -0.418198956767      1.936576139672
H     4.348824845331      2.524384904918      0.360057434312
H     5.856998774898      1.133296230746     -0.894890195838
H    -1.759365024397     -1.511012997259      3.594891413389
H    -0.158268561055     -1.976385482643      1.861437500071
H    -0.449174066574      0.281589233686      2.679463202921
H    -4.536810633825     -2.144752871313     -0.194714859839
H    -2.496669341754     -3.358922086251      0.287408387397
H    -4.002070631249     -2.752309446679      2.071198482561
H    -0.260253887586     -2.475809328059     -0.557939858145
H     0.567492740472     -3.255392780318     -1.910211158558
H     0.890689269329     -3.779823208851     -0.233703073181
H    -4.377265063820      1.514231395077     -2.352810829121
H    -3.974872227718      3.028318086636     -1.499933316857
H    -2.732373757469      2.176801771718     -2.437409120602
H     3.831400601864      1.937426680973     -1.936233476236
H    -0.454313946143      2.206726946236      1.435190337854
58
8a, B3PW91-D3/B1, E+ZPVE = -3057.734917 au, free E = -3057.798474 au 
Cl    1.563784198270     -1.899425737749      1.602079115331
Si    1.821497095771     -0.104548956406      0.521943625669
Si   -0.093866721457      1.216145554377      0.659808568827
Si    3.332025297877     -2.184233568754     -1.295247472275
Si   -2.467583590522     -1.826534762638      2.160313423572
Si    1.506179391722     -0.132747534572     -2.644995888403
Si   -1.954964435229      0.302412654773     -0.056245417400
Si   -1.677020430027     -2.754227015692     -0.728011763777
N     3.157403346337      0.784277429086      1.161495779423
C    -3.658808177369      1.064642991714     -0.530713831561
C     2.630282104411     -0.430502755382     -1.164109412314
C    -2.567574711532     -1.455029970810      0.307253334351
C     3.389693272312      1.041648213496      2.564573144091
C     4.322141437099      0.757608414475      0.291699106289
H     5.000665359482     -0.075260243474      0.548363554432
H     4.895869287884      1.689611144313      0.400315722265
C    -3.765348099674      1.075249005560     -2.068423059017
C     3.796101605924      0.616368371414     -1.141392044686
H     4.605598230961      0.339917722930     -1.830051743428
H     3.425506676165      1.599267734193     -1.466870555177
C    -4.077032366896     -1.402834509353     -0.120434758465
H    -4.180222570755     -1.688834830705     -1.177340018313
H    -4.675957754407     -2.130427995557      0.444277187843
C    -0.661293175599      3.765956701136     -0.653250676268
H    -1.149296561050      3.228913454584     -1.474910054074
C    -4.621587660213      0.016934237023      0.073206223461
H    -5.619902972275      0.117495443965     -0.377794978380
H    -4.737072403143      0.216027364003      1.147129865971
C     1.165035763548      3.740716226968      1.089887000786
H     2.018987436834      3.191120308683      1.497782380677
C     0.455110640483      2.942136814333     -0.012949934249
H    -0.259449509063      4.705144171027     -1.058096899807
H    -1.425620976947      4.032477251229      0.085562488412
H     0.481864538300      3.977519505700      1.915114028104
H     1.540638943210      4.691911532988      0.686925733067
H    -1.088063498320     -1.736970523683      2.682345943610
H    -3.331179243999     -0.864788683585      2.898328425974
H    -3.007494602048     -3.195378232873      2.403826542819
H    -2.236565997157     -4.103478968309     -0.434209171573
H    -1.940897930265     -2.456232161728     -2.163630856913
H     2.290855899831     -0.318017247808     -3.898697887698
H     0.360978783232     -1.074462076656     -2.667434739462
H     0.995437968980      1.264195806397     -2.639801331066
H     4.247731104146     -2.490344969822     -0.167315586445
H     2.249425215979     -3.195998926036     -1.344150498724
H     4.119502995169     -2.262551367680     -2.558245888144
H    -3.070134789416      1.797919661652     -2.511050606638
H    -3.552062447449      0.097594043853     -2.517967440125
H    -4.783916808383      1.361500643770     -2.369665203878
H     3.997844293649      0.253539522077      3.036034602199
H     3.904460723191      2.002938062383      2.703952557610
H     2.433838957498      1.091349424448      3.097996537796
H    -0.216093111630     -2.774570250760     -0.498471168145
H     1.198155459407      2.711093921004     -0.789976022462
C    -3.983714631380      2.455219147136      0.018588780285
H    -3.374522845397      3.231343314801     -0.451061625946
H    -5.036381733395      2.697041216982     -0.189296863758
H    -3.834449541253      2.513284089177      1.102753823885
58
8b, B3PW91-D3/B1, E+ZPVE = -3057.735935 au, free E = -3057.800307 au 
Cl   -1.954484979474     -1.439872847410     -1.956332437794
Si   -1.980931326883      0.099318106506     -0.491944232454
Si    0.104258298923      1.141322526671     -0.539314607599
Si   -3.559019456073     -2.227649154132      0.944278086233
Si    3.888576843633      0.227590764269      2.001548633431
Si   -1.598925255969     -0.537144324698      2.587710805458
Si    1.729729182831     -0.274401321215     -0.143549825022
Si    4.380435391178      1.429672236255     -0.807745842109
N    -3.242700178245      1.214073190434     -0.872724225611
C     1.842367830597     -2.118609853596     -0.684868254880
C    -2.775705558214     -0.515304010150      1.118046871752
C     3.587466998376      0.013142736169      0.148722550623
C    -3.461293822243      1.802587216659     -2.175140800752
C    -4.407390579553      1.050084484202     -0.016682936146
H    -5.125654395685      0.327412866595     -0.442952995333
H    -4.934640083461      2.009119963924      0.090256467356
C     1.795202743944     -2.222008812589     -2.220633729632
C    -3.884733582735      0.570875347283      1.341668948474
H    -4.704581375147      0.193170077147      1.966970657368
H    -3.459730431562      1.438701730532      1.866640947587
C     4.228701249968     -1.324603548413     -0.365745125048
H     4.459160852382     -1.238449168898     -1.438100743930
H     5.187926090476     -1.522435526308      0.131938299260
C     1.352886140875      3.508807271570      0.574750432901
H     2.026922656062      2.882125325532      1.166558820339
C     3.250077221311     -2.483566817816     -0.156860403461
H     3.611723224028     -3.395993677806     -0.652287250876
H     3.186950915846     -2.711777326962      0.916218579024
C    -0.957489324344      3.792631912413     -0.396501500497
H    -1.963198073383      3.370593894827     -0.483894887686
C    -0.008167132639      2.848541668228      0.355441093079
H     1.231092880164      4.460871460174      1.109613336893
H     1.845834327877      3.730694451264     -0.379035107380
H    -0.587332315218      4.011165553002     -1.406270425480
H    -1.035685576548      4.748830176564      0.139475770875
H     3.202107070851      1.435518544167      2.522715530618
H     3.393113381915     -0.955504565695      2.755708870743
H     5.350699710493      0.357028727486      2.260518178729
H     4.087695886433      2.760407424953     -0.224621821664
H     5.857126412451      1.232980206698     -0.783204178249
H    -2.370225300954     -0.852471601563      3.823166413366
H    -0.531037867958     -1.554479955165      2.430116565975
H    -0.981312360209      0.802898716094      2.772696418246
H    -4.564162604593     -2.256047519993     -0.148057656343
H    -2.531133555292     -3.268379610234      0.700504304857
H    -4.260554995095     -2.541103503377      2.221354135663
H     0.811973449735     -1.938136614586     -2.607069019411
H     2.540567743163     -1.583341700375     -2.709390795779
H     1.992862305308     -3.260573653132     -2.525959249568
H    -4.120893408391      1.184302715593     -2.804096896601
H    -3.910561533610      2.801001966418     -2.079279670041
H    -2.505359188906      1.913982345515     -2.698615217667
H     3.931283627838      1.399518070865     -2.224692741386
H    -0.451332747263      2.628962770278      1.337136540044
C     0.796219361481     -3.047741103635     -0.061321705210
H    -0.216623477940     -2.815009933795     -0.397533329456
H     1.005303954902     -4.087539085923     -0.352185232157
H     0.810239976194     -2.999660143460      1.033363366860
122
Dopt, B3PW91-D3/B1, E+ZPVE = -2881.130627 au, free E = -2881.216330 au 
C     2.620967949816     -3.299312671616     -0.610277604780
C     1.170667288999     -3.749463066510     -0.449179836722
C     2.841298665759     -1.849610441474     -0.061886578640
H     3.296312829292     -4.023728898240     -0.138812393218
H     2.846623495952     -3.323867279152     -1.685820033832
H     0.982002671930     -4.159409902549      0.553564006804
H     0.973995172382     -4.550527045705     -1.168281149406
N     0.308495565772     -2.596583642102     -0.710211235974
Si    4.386629733676     -1.177816775264     -0.976815967583
Si    3.039203876494     -1.851357260865      1.852013562364
Si    1.149283500955     -1.099344361328     -0.459591369992
Si    0.382995172514      0.949933588705     -0.120724544394
C    -1.463423023610      1.165246344342      0.297454405770
C    -2.371118488649      1.755521165529     -0.618707890491
C    -1.937385368105      0.816477192633      1.592342640249
C    -3.713085183994      1.910849076440     -0.258952831764
C    -3.281716993617      1.019919158465      1.913174281272
C    -4.191447600272      1.550238149713      0.999083296420
H    -4.403726894955      2.340144580075     -0.981361176810
H    -3.639776190607      0.759204063801      2.906024171330
C    -0.996140123688      0.313664378107      2.680138168502
H    -0.177920766308     -0.221028743598      2.180818660963
C    -1.942609569952      2.287498936949     -1.979676981007
H    -0.846845907646      2.218045671876     -2.026176595518
C    -0.361383418087      1.506677114676      3.407738094793
H     0.184070130856      2.143650896735      2.702706170560
H    -1.132327116700      2.117619037990      3.892876652203
H     0.344739166915      1.164116609125      4.173992344748
C    -1.632884809041     -0.651751316034      3.683547314304
H    -0.852549750460     -1.103776887552      4.306102101141
H    -2.330061642064     -0.142424162882      4.359843495721
H    -2.177929051553     -1.459485362782      3.183362115120
C    -2.329477324546      3.764459023686     -2.142989853807
H    -3.416640538904      3.889615258733     -2.214917265941
H    -1.978389212296      4.366359244604     -1.299261731510
H    -1.892580930577      4.173649162719     -3.061428236138
C    -2.502942415242      1.463873919668     -3.145155851124
H    -3.597838713703      1.410677937495     -3.101197377513
H    -2.227622711145      1.921479215476     -4.103132277834
H    -2.112714019985      0.443635498515     -3.137548266698
C     0.850076645878      3.960060969277     -0.077353974536
C     3.711988543522      3.313168659287      0.596767153977
C     3.160517337485      3.444110754329     -1.947375070376
H    -0.223117352224      3.921860288101      0.155956828017
C     1.555233508859      4.616017392320      1.135407145252
C     1.006888904264      4.736684632639     -1.409363186037
H     4.780817591864      3.466797567263      0.382258513333
H     3.668549118708      2.597630169489      1.430625268605
H     2.756580748470      2.812818240383     -2.753071181453
H     4.225760781332      3.593583943409     -2.181115936866
H     1.251990793533      4.062560189360      2.035797429496
H     1.182477271046      5.642737658500      1.272077869770
H     0.365916800202      4.249120099173     -2.155752598324
H     0.613771174768      5.758351457178     -1.293705926031
B     1.488939442546      2.526595161868     -0.291424544790
C     2.432833007423      4.796002915119     -1.977021950579
H     2.387485469993      5.155371884009     -3.014480382039
H     3.019430438320      5.544521143978     -1.436485689675
C     3.090625754897      4.636677488142      1.070218260331
H     3.486698780576      4.878755648026      2.066116475932
H     3.421754550173      5.452527330562      0.421146765092
C     5.566569949070     -2.619615214015     -1.305580806377
H     6.504603246338     -2.223003538814     -1.714611213257
H     5.813067802629     -3.160345709428     -0.384564032771
H     5.175724908856     -3.344717873491     -2.027277204819
C     3.856046455433     -0.481864679061     -2.645813356126
H     3.185998201002      0.379205329413     -2.548447192400
H     4.728636185355     -0.166766368725     -3.231602542860
H     3.325133282802     -1.245680286045     -3.228695957443
C     5.432030972765      0.062735650944     -0.016191871247
H     4.870293606387      0.863748368740      0.464121444750
H     6.020051779335     -0.446361710691      0.756411939424
H     6.142171124359      0.530240762976     -0.710396903103
C     3.185507193308     -0.120121472834      2.576508583481
H     4.205327956555      0.271463610121      2.517306122025
H     2.512498223920      0.582179663427      2.070950404266
H     2.899069607504     -0.145304621760      3.635285655973
C     4.573554558828     -2.851270619426      2.317832154753
H     5.500644571130     -2.377863974543      1.977589091004
H     4.632279083267     -2.943431398847      3.409776533182
H     4.543667934872     -3.867062539313      1.906041538175
C     1.573775154691     -2.697858070859      2.699910019143
H     1.628115726087     -3.789174421729      2.615100252559
H     1.589096264828     -2.453020966011      3.769485202115
H     0.603621062997     -2.376298080854      2.306086308988
C    -1.146214151200     -2.831464763854     -0.812455768338
C    -1.770825627750     -1.794762013381     -1.756785750984
C    -1.467585277845     -4.233033793442     -1.371490822301
C    -1.804217955728     -2.701415655419      0.574849039790
H    -1.295595871993     -1.880728968898     -2.743636056939
H    -1.561638289273     -0.788488854472     -1.380567577399
C    -3.289885818142     -1.987880593644     -1.856383603338
H    -1.059429648584     -5.010387837826     -0.713527642711
H    -0.999326321072     -4.353187266153     -2.358527356314
C    -2.988289161566     -4.435882757957     -1.475757028720
H    -1.586965855433     -1.702050233441      0.965678363440
H    -1.356830342333     -3.432332152492      1.262851823187
C    -3.322429673903     -2.904360967236      0.479185128147
H    -3.704218623391     -1.220008066743     -2.520915438953
C    -3.590044377334     -3.383434417816     -2.415615976914
C    -3.911721908190     -1.843989176770     -0.460824413837
H    -3.180206620601     -5.441891344117     -1.872249284491
C    -3.615224504129     -4.304179711322     -0.078609611075
H    -3.764167955032     -2.797523165766      1.479237316359
H    -3.164371012592     -3.489563963164     -3.423396132084
H    -4.675000626225     -3.532988957315     -2.504981192305
H    -3.717408212861     -0.841487347695     -0.066744992005
H    -5.002168238745     -1.964017610189     -0.525368297838
H    -4.699867628258     -4.469436606707     -0.137273565357
H    -3.207127767004     -5.074339040662      0.591447964813
C     3.021987459830      2.653975454807     -0.623571844342
H     3.504103330335      1.686981784273     -0.786117367797
C    -5.649889383185      1.737216681064      1.368336957648
H    -5.769215889441      1.410445713351      2.410990597333
C    -6.562362890149      0.861858549781      0.499380882045
H    -6.294052985398     -0.195720786630      0.589555462926
H    -7.611859437260      0.979628211280      0.795198896074
H    -6.479091346575      1.137093807773     -0.558861711371
C    -6.064381116237      3.212713889047      1.293321372924
H    -5.993685999163      3.591212033393      0.266662261114
H    -7.101631020110      3.341616508512      1.625238562925
H    -5.420217831529      3.835823766943      1.923248530192
